USER MOD reduce.3.24.130724 H: found=0, std=0, add=490, rem=0, adj=17 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 31 HIS : no HD1:sc= -5.77! C(o=-6.8!,f=-10!) USER MOD Set 1.2: A 38 SER OG : rot -151:sc= -0.982 USER MOD Single : A 1 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ -124:sc= -0.57 (180deg=-2.18!) USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 SER OG : rot 180:sc= -0.378 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 77:sc= 0.437 USER MOD Single : A 25 THR OG1 : rot -123:sc= -0.439! USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0.00384 USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 ASN : amide:sc= -1.04 K(o=-1,f=-1.6!) USER MOD Single : A 40 LYS NZ :NH3+ 159:sc= -0.0648 (180deg=-0.942) USER MOD Single : A 41 THR OG1 : rot 180:sc= 0 USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 ASN : amide:sc= -0.0781 K(o=-0.078,f=-2.1!) USER MOD Single : A 46 THR OG1 : rot 180:sc= 0 USER MOD Single : A 47 LYS NZ :NH3+ -128:sc= -0.148 (180deg=-1.07) USER MOD Single : A 49 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 SER OG : rot 180:sc= -0.0358 USER MOD Single : A 52 LYS NZ :NH3+ -172:sc= -0.81 (180deg=-1.2) USER MOD Single : A 55 SER OG : rot 120:sc= 1.2 USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 LYS NZ :NH3+ -139:sc= -0.245 (180deg=-1.12) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -8.233 -3.125 -9.996 1.00 0.00 N ATOM 2 CA LYS A 1 -9.483 -3.919 -10.067 1.00 0.00 C ATOM 3 C LYS A 1 -10.537 -3.321 -9.142 1.00 0.00 C ATOM 4 O LYS A 1 -10.734 -3.789 -8.039 1.00 0.00 O ATOM 5 CB LYS A 1 -9.212 -5.366 -9.626 1.00 0.00 C ATOM 6 CG LYS A 1 -10.419 -6.235 -9.985 1.00 0.00 C ATOM 7 CD LYS A 1 -10.164 -7.668 -9.512 1.00 0.00 C ATOM 8 CE LYS A 1 -10.441 -8.636 -10.665 1.00 0.00 C ATOM 9 NZ LYS A 1 -11.838 -8.478 -11.156 1.00 0.00 N ATOM 0 H1 LYS A 1 -7.521 -3.541 -10.630 1.00 0.00 H new ATOM 0 H2 LYS A 1 -8.427 -2.146 -10.288 1.00 0.00 H new ATOM 0 H3 LYS A 1 -7.873 -3.131 -9.020 1.00 0.00 H new ATOM 0 HA LYS A 1 -9.842 -3.904 -11.096 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -8.316 -5.747 -10.116 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -9.028 -5.403 -8.552 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -11.320 -5.839 -9.516 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -10.587 -6.219 -11.062 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -9.134 -7.774 -9.172 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -10.805 -7.903 -8.662 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -9.740 -8.451 -11.479 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -10.280 -9.662 -10.333 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -12.327 -9.395 -11.112 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -12.340 -7.789 -10.560 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -11.824 -8.140 -12.139 1.00 0.00 H new ATOM 25 N TYR A 2 -11.194 -2.294 -9.608 1.00 0.00 N ATOM 26 CA TYR A 2 -12.236 -1.655 -8.766 1.00 0.00 C ATOM 27 C TYR A 2 -13.582 -2.345 -8.950 1.00 0.00 C ATOM 28 O TYR A 2 -14.581 -1.698 -9.214 1.00 0.00 O ATOM 29 CB TYR A 2 -12.379 -0.195 -9.194 1.00 0.00 C ATOM 30 CG TYR A 2 -11.052 0.536 -8.989 1.00 0.00 C ATOM 31 CD1 TYR A 2 -10.684 0.979 -7.736 1.00 0.00 C ATOM 32 CD2 TYR A 2 -10.213 0.777 -10.057 1.00 0.00 C ATOM 33 CE1 TYR A 2 -9.495 1.655 -7.555 1.00 0.00 C ATOM 34 CE2 TYR A 2 -9.024 1.453 -9.875 1.00 0.00 C ATOM 35 CZ TYR A 2 -8.655 1.897 -8.622 1.00 0.00 C ATOM 36 OH TYR A 2 -7.467 2.574 -8.440 1.00 0.00 O ATOM 0 H TYR A 2 -11.054 -1.875 -10.527 1.00 0.00 H new ATOM 0 HA TYR A 2 -11.939 -1.733 -7.720 1.00 0.00 H new ATOM 0 HB2 TYR A 2 -12.677 -0.141 -10.241 1.00 0.00 H new ATOM 0 HB3 TYR A 2 -13.165 0.289 -8.614 1.00 0.00 H new ATOM 0 HD1 TYR A 2 -11.331 0.796 -6.891 1.00 0.00 H new ATOM 0 HD2 TYR A 2 -10.489 0.434 -11.043 1.00 0.00 H new ATOM 0 HE1 TYR A 2 -9.219 1.998 -6.569 1.00 0.00 H new ATOM 0 HE2 TYR A 2 -8.377 1.636 -10.720 1.00 0.00 H new ATOM 0 HH TYR A 2 -7.001 2.654 -9.299 1.00 0.00 H new ATOM 46 N ILE A 3 -13.579 -3.648 -8.811 1.00 0.00 N ATOM 47 CA ILE A 3 -14.842 -4.417 -8.970 1.00 0.00 C ATOM 48 C ILE A 3 -15.196 -5.129 -7.671 1.00 0.00 C ATOM 49 O ILE A 3 -14.512 -6.046 -7.263 1.00 0.00 O ATOM 50 CB ILE A 3 -14.629 -5.464 -10.063 1.00 0.00 C ATOM 51 CG1 ILE A 3 -13.966 -4.817 -11.272 1.00 0.00 C ATOM 52 CG2 ILE A 3 -16.000 -6.012 -10.492 1.00 0.00 C ATOM 53 CD1 ILE A 3 -13.912 -5.830 -12.417 1.00 0.00 C ATOM 0 H ILE A 3 -12.754 -4.208 -8.594 1.00 0.00 H new ATOM 0 HA ILE A 3 -15.652 -3.736 -9.232 1.00 0.00 H new ATOM 0 HB ILE A 3 -13.995 -6.265 -9.683 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -14.525 -3.933 -11.579 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -12.960 -4.485 -11.016 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -15.865 -6.761 -11.272 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -16.495 -6.467 -9.634 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -16.614 -5.197 -10.874 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -13.438 -5.372 -13.286 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -13.335 -6.701 -12.106 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -14.924 -6.140 -12.677 1.00 0.00 H new ATOM 65 N CYS A 4 -16.259 -4.701 -7.035 1.00 0.00 N ATOM 66 CA CYS A 4 -16.638 -5.365 -5.765 1.00 0.00 C ATOM 67 C CYS A 4 -16.805 -6.861 -5.969 1.00 0.00 C ATOM 68 O CYS A 4 -17.649 -7.300 -6.722 1.00 0.00 O ATOM 69 CB CYS A 4 -17.963 -4.798 -5.252 1.00 0.00 C ATOM 70 SG CYS A 4 -18.737 -5.694 -3.889 1.00 0.00 S ATOM 0 H CYS A 4 -16.864 -3.938 -7.337 1.00 0.00 H new ATOM 0 HA CYS A 4 -15.843 -5.182 -5.042 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -17.796 -3.769 -4.935 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -18.667 -4.765 -6.084 1.00 0.00 H new ATOM 75 N GLU A 5 -16.002 -7.612 -5.284 1.00 0.00 N ATOM 76 CA GLU A 5 -16.083 -9.083 -5.413 1.00 0.00 C ATOM 77 C GLU A 5 -17.435 -9.624 -4.944 1.00 0.00 C ATOM 78 O GLU A 5 -17.801 -10.734 -5.274 1.00 0.00 O ATOM 79 CB GLU A 5 -14.978 -9.704 -4.546 1.00 0.00 C ATOM 80 CG GLU A 5 -13.649 -9.633 -5.301 1.00 0.00 C ATOM 81 CD GLU A 5 -13.671 -10.636 -6.456 1.00 0.00 C ATOM 82 OE1 GLU A 5 -13.437 -11.799 -6.168 1.00 0.00 O ATOM 83 OE2 GLU A 5 -13.921 -10.184 -7.561 1.00 0.00 O ATOM 0 H GLU A 5 -15.291 -7.269 -4.638 1.00 0.00 H new ATOM 0 HA GLU A 5 -15.963 -9.343 -6.465 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -14.901 -9.172 -3.598 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -15.222 -10.740 -4.311 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -13.487 -8.625 -5.682 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -12.822 -9.855 -4.627 1.00 0.00 H new ATOM 90 N GLU A 6 -18.155 -8.838 -4.185 1.00 0.00 N ATOM 91 CA GLU A 6 -19.471 -9.312 -3.702 1.00 0.00 C ATOM 92 C GLU A 6 -20.587 -8.951 -4.680 1.00 0.00 C ATOM 93 O GLU A 6 -21.168 -9.815 -5.305 1.00 0.00 O ATOM 94 CB GLU A 6 -19.766 -8.653 -2.343 1.00 0.00 C ATOM 95 CG GLU A 6 -20.983 -9.330 -1.697 1.00 0.00 C ATOM 96 CD GLU A 6 -22.115 -8.310 -1.566 1.00 0.00 C ATOM 97 OE1 GLU A 6 -22.471 -7.761 -2.595 1.00 0.00 O ATOM 98 OE2 GLU A 6 -22.561 -8.138 -0.444 1.00 0.00 O ATOM 0 H GLU A 6 -17.887 -7.901 -3.886 1.00 0.00 H new ATOM 0 HA GLU A 6 -19.434 -10.397 -3.610 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -18.898 -8.740 -1.689 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -19.958 -7.588 -2.477 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -21.308 -10.176 -2.303 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -20.717 -9.724 -0.716 1.00 0.00 H new ATOM 105 N CYS A 7 -20.870 -7.679 -4.795 1.00 0.00 N ATOM 106 CA CYS A 7 -21.950 -7.261 -5.731 1.00 0.00 C ATOM 107 C CYS A 7 -21.482 -7.345 -7.175 1.00 0.00 C ATOM 108 O CYS A 7 -22.167 -7.886 -8.021 1.00 0.00 O ATOM 109 CB CYS A 7 -22.325 -5.802 -5.451 1.00 0.00 C ATOM 110 SG CYS A 7 -22.496 -5.292 -3.746 1.00 0.00 S ATOM 0 H CYS A 7 -20.407 -6.924 -4.289 1.00 0.00 H new ATOM 0 HA CYS A 7 -22.801 -7.926 -5.582 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -21.569 -5.168 -5.915 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -23.268 -5.597 -5.957 1.00 0.00 H new ATOM 115 N GLY A 8 -20.320 -6.799 -7.426 1.00 0.00 N ATOM 116 CA GLY A 8 -19.771 -6.824 -8.811 1.00 0.00 C ATOM 117 C GLY A 8 -19.841 -5.422 -9.421 1.00 0.00 C ATOM 118 O GLY A 8 -19.717 -5.258 -10.618 1.00 0.00 O ATOM 0 H GLY A 8 -19.730 -6.339 -6.733 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -18.739 -7.173 -8.797 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -20.337 -7.526 -9.424 1.00 0.00 H new ATOM 122 N ILE A 9 -20.037 -4.434 -8.580 1.00 0.00 N ATOM 123 CA ILE A 9 -20.116 -3.050 -9.097 1.00 0.00 C ATOM 124 C ILE A 9 -18.833 -2.678 -9.832 1.00 0.00 C ATOM 125 O ILE A 9 -17.752 -2.811 -9.299 1.00 0.00 O ATOM 126 CB ILE A 9 -20.333 -2.089 -7.914 1.00 0.00 C ATOM 127 CG1 ILE A 9 -20.894 -0.769 -8.425 1.00 0.00 C ATOM 128 CG2 ILE A 9 -18.987 -1.806 -7.219 1.00 0.00 C ATOM 129 CD1 ILE A 9 -22.421 -0.799 -8.317 1.00 0.00 C ATOM 0 H ILE A 9 -20.143 -4.534 -7.570 1.00 0.00 H new ATOM 0 HA ILE A 9 -20.947 -2.976 -9.798 1.00 0.00 H new ATOM 0 HB ILE A 9 -21.028 -2.548 -7.211 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -20.492 0.061 -7.844 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -20.593 -0.608 -9.460 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -19.145 -1.125 -6.382 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -18.564 -2.741 -6.851 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -18.298 -1.351 -7.931 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -22.830 0.143 -8.681 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -22.812 -1.621 -8.917 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -22.709 -0.941 -7.276 1.00 0.00 H new ATOM 141 N ARG A 10 -18.980 -2.228 -11.051 1.00 0.00 N ATOM 142 CA ARG A 10 -17.782 -1.842 -11.841 1.00 0.00 C ATOM 143 C ARG A 10 -17.588 -0.329 -11.846 1.00 0.00 C ATOM 144 O ARG A 10 -18.247 0.376 -12.586 1.00 0.00 O ATOM 145 CB ARG A 10 -18.001 -2.311 -13.286 1.00 0.00 C ATOM 146 CG ARG A 10 -16.745 -2.021 -14.114 1.00 0.00 C ATOM 147 CD ARG A 10 -16.475 -3.205 -15.043 1.00 0.00 C ATOM 148 NE ARG A 10 -17.749 -3.601 -15.705 1.00 0.00 N ATOM 149 CZ ARG A 10 -17.881 -4.811 -16.173 1.00 0.00 C ATOM 150 NH1 ARG A 10 -17.632 -5.821 -15.385 1.00 0.00 N ATOM 151 NH2 ARG A 10 -18.256 -4.971 -17.412 1.00 0.00 N ATOM 0 H ARG A 10 -19.874 -2.113 -11.528 1.00 0.00 H new ATOM 0 HA ARG A 10 -16.899 -2.301 -11.397 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -18.222 -3.378 -13.303 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -18.861 -1.800 -13.719 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -16.880 -1.109 -14.696 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -15.891 -1.856 -13.457 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -15.730 -2.934 -15.791 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -16.068 -4.043 -14.477 1.00 0.00 H new ATOM 0 HE ARG A 10 -18.513 -2.931 -15.792 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -17.340 -5.656 -14.422 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -17.730 -6.775 -15.732 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -18.441 -4.157 -17.998 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -18.364 -5.910 -17.795 1.00 0.00 H new HETATM 165 N ABA A 11 -16.684 0.141 -11.017 1.00 0.00 N HETATM 166 CA ABA A 11 -16.425 1.610 -10.954 1.00 0.00 C HETATM 167 C ABA A 11 -15.023 1.926 -11.457 1.00 0.00 C HETATM 168 O ABA A 11 -14.044 1.653 -10.793 1.00 0.00 O HETATM 169 CB ABA A 11 -16.546 2.067 -9.496 1.00 0.00 C HETATM 170 CG ABA A 11 -17.947 1.732 -8.975 1.00 0.00 C HETATM 0 HG3 ABA A 11 -18.110 0.656 -9.034 1.00 0.00 H new HETATM 0 HG2 ABA A 11 -18.693 2.246 -9.581 1.00 0.00 H new HETATM 0 HG1 ABA A 11 -18.037 2.056 -7.938 1.00 0.00 H new HETATM 0 HB3 ABA A 11 -16.365 3.139 -9.423 1.00 0.00 H new HETATM 0 HB2 ABA A 11 -15.791 1.574 -8.884 1.00 0.00 H new HETATM 0 HA ABA A 11 -17.150 2.129 -11.582 1.00 0.00 H new ATOM 178 N LYS A 12 -14.958 2.501 -12.623 1.00 0.00 N ATOM 179 CA LYS A 12 -13.643 2.849 -13.204 1.00 0.00 C ATOM 180 C LYS A 12 -12.881 3.869 -12.355 1.00 0.00 C ATOM 181 O LYS A 12 -11.880 4.402 -12.795 1.00 0.00 O ATOM 182 CB LYS A 12 -13.882 3.457 -14.594 1.00 0.00 C ATOM 183 CG LYS A 12 -14.204 2.336 -15.585 1.00 0.00 C ATOM 184 CD LYS A 12 -12.904 1.827 -16.213 1.00 0.00 C ATOM 185 CE LYS A 12 -12.580 2.668 -17.450 1.00 0.00 C ATOM 186 NZ LYS A 12 -11.157 2.482 -17.850 1.00 0.00 N ATOM 0 H LYS A 12 -15.765 2.744 -13.198 1.00 0.00 H new ATOM 0 HA LYS A 12 -13.043 1.941 -13.251 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -14.704 4.172 -14.555 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -12.999 4.005 -14.921 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -14.719 1.521 -15.076 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -14.877 2.703 -16.360 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -12.089 1.890 -15.492 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -13.006 0.777 -16.489 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -13.235 2.382 -18.273 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -12.771 3.721 -17.241 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -10.954 3.060 -18.691 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -10.536 2.776 -17.070 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -10.986 1.480 -18.069 1.00 0.00 H new ATOM 200 N LYS A 13 -13.360 4.131 -11.158 1.00 0.00 N ATOM 201 CA LYS A 13 -12.652 5.119 -10.295 1.00 0.00 C ATOM 202 C LYS A 13 -12.676 4.692 -8.805 1.00 0.00 C ATOM 203 O LYS A 13 -13.585 4.008 -8.378 1.00 0.00 O ATOM 204 CB LYS A 13 -13.384 6.460 -10.431 1.00 0.00 C ATOM 205 CG LYS A 13 -12.938 7.144 -11.725 1.00 0.00 C ATOM 206 CD LYS A 13 -13.708 8.456 -11.891 1.00 0.00 C ATOM 207 CE LYS A 13 -13.312 9.102 -13.222 1.00 0.00 C ATOM 208 NZ LYS A 13 -14.062 10.373 -13.428 1.00 0.00 N ATOM 0 H LYS A 13 -14.195 3.709 -10.752 1.00 0.00 H new ATOM 0 HA LYS A 13 -11.611 5.188 -10.611 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -14.462 6.301 -10.442 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -13.165 7.097 -9.574 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -11.866 7.339 -11.697 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -13.121 6.490 -12.578 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -14.781 8.268 -11.869 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -13.485 9.130 -11.064 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -12.240 9.299 -13.233 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -13.518 8.414 -14.042 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -13.782 10.798 -14.335 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -15.083 10.176 -13.439 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -13.845 11.033 -12.654 1.00 0.00 H new ATOM 222 N PRO A 14 -11.661 5.108 -8.029 1.00 0.00 N ATOM 223 CA PRO A 14 -11.592 4.758 -6.602 1.00 0.00 C ATOM 224 C PRO A 14 -12.747 5.371 -5.817 1.00 0.00 C ATOM 225 O PRO A 14 -13.623 4.668 -5.370 1.00 0.00 O ATOM 226 CB PRO A 14 -10.268 5.375 -6.106 1.00 0.00 C ATOM 227 CG PRO A 14 -9.696 6.238 -7.262 1.00 0.00 C ATOM 228 CD PRO A 14 -10.527 5.925 -8.514 1.00 0.00 C ATOM 0 HA PRO A 14 -11.648 3.678 -6.463 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -10.438 5.985 -5.219 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -9.562 4.594 -5.825 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -9.755 7.298 -7.016 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -8.644 6.007 -7.431 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -10.876 6.839 -8.994 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -9.938 5.382 -9.253 1.00 0.00 H new ATOM 236 N SER A 15 -12.712 6.681 -5.670 1.00 0.00 N ATOM 237 CA SER A 15 -13.794 7.387 -4.916 1.00 0.00 C ATOM 238 C SER A 15 -15.127 6.663 -5.043 1.00 0.00 C ATOM 239 O SER A 15 -15.824 6.461 -4.067 1.00 0.00 O ATOM 240 CB SER A 15 -13.944 8.800 -5.496 1.00 0.00 C ATOM 241 OG SER A 15 -14.263 8.582 -6.862 1.00 0.00 O ATOM 0 H SER A 15 -11.980 7.286 -6.041 1.00 0.00 H new ATOM 0 HA SER A 15 -13.521 7.416 -3.861 1.00 0.00 H new ATOM 0 HB2 SER A 15 -14.730 9.358 -4.987 1.00 0.00 H new ATOM 0 HB3 SER A 15 -13.024 9.375 -5.388 1.00 0.00 H new ATOM 0 HG SER A 15 -14.379 9.445 -7.313 1.00 0.00 H new ATOM 247 N MET A 16 -15.455 6.280 -6.242 1.00 0.00 N ATOM 248 CA MET A 16 -16.734 5.568 -6.447 1.00 0.00 C ATOM 249 C MET A 16 -16.687 4.200 -5.771 1.00 0.00 C ATOM 250 O MET A 16 -17.593 3.832 -5.050 1.00 0.00 O ATOM 251 CB MET A 16 -16.947 5.388 -7.952 1.00 0.00 C ATOM 252 CG MET A 16 -17.498 6.689 -8.538 1.00 0.00 C ATOM 253 SD MET A 16 -19.212 7.118 -8.142 1.00 0.00 S ATOM 254 CE MET A 16 -19.880 6.948 -9.815 1.00 0.00 C ATOM 0 H MET A 16 -14.895 6.430 -7.081 1.00 0.00 H new ATOM 0 HA MET A 16 -17.552 6.143 -6.013 1.00 0.00 H new ATOM 0 HB2 MET A 16 -16.006 5.126 -8.436 1.00 0.00 H new ATOM 0 HB3 MET A 16 -17.641 4.568 -8.138 1.00 0.00 H new ATOM 0 HG2 MET A 16 -16.860 7.507 -8.203 1.00 0.00 H new ATOM 0 HG3 MET A 16 -17.406 6.636 -9.623 1.00 0.00 H new ATOM 0 HE1 MET A 16 -20.947 7.171 -9.805 1.00 0.00 H new ATOM 0 HE2 MET A 16 -19.370 7.642 -10.483 1.00 0.00 H new ATOM 0 HE3 MET A 16 -19.726 5.928 -10.166 1.00 0.00 H new ATOM 264 N LEU A 17 -15.628 3.465 -6.015 1.00 0.00 N ATOM 265 CA LEU A 17 -15.518 2.124 -5.388 1.00 0.00 C ATOM 266 C LEU A 17 -15.243 2.296 -3.893 1.00 0.00 C ATOM 267 O LEU A 17 -16.001 1.835 -3.063 1.00 0.00 O ATOM 268 CB LEU A 17 -14.336 1.373 -6.040 1.00 0.00 C ATOM 269 CG LEU A 17 -14.434 -0.169 -5.811 1.00 0.00 C ATOM 270 CD1 LEU A 17 -14.573 -0.482 -4.318 1.00 0.00 C ATOM 271 CD2 LEU A 17 -15.636 -0.768 -6.573 1.00 0.00 C ATOM 0 H LEU A 17 -14.848 3.737 -6.614 1.00 0.00 H new ATOM 0 HA LEU A 17 -16.441 1.562 -5.529 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -14.318 1.582 -7.110 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -13.398 1.743 -5.627 1.00 0.00 H new ATOM 0 HG LEU A 17 -13.517 -0.618 -6.192 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -14.640 -1.561 -4.177 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -13.703 -0.100 -3.784 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -15.475 -0.009 -3.929 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -15.680 -1.843 -6.396 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -16.558 -0.304 -6.221 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -15.520 -0.581 -7.641 1.00 0.00 H new ATOM 283 N LYS A 18 -14.150 2.968 -3.590 1.00 0.00 N ATOM 284 CA LYS A 18 -13.774 3.205 -2.165 1.00 0.00 C ATOM 285 C LYS A 18 -15.009 3.406 -1.293 1.00 0.00 C ATOM 286 O LYS A 18 -15.097 2.883 -0.197 1.00 0.00 O ATOM 287 CB LYS A 18 -12.922 4.482 -2.097 1.00 0.00 C ATOM 288 CG LYS A 18 -11.559 4.216 -2.737 1.00 0.00 C ATOM 289 CD LYS A 18 -10.629 5.397 -2.447 1.00 0.00 C ATOM 290 CE LYS A 18 -9.214 5.045 -2.910 1.00 0.00 C ATOM 291 NZ LYS A 18 -8.342 4.746 -1.741 1.00 0.00 N ATOM 0 H LYS A 18 -13.505 3.361 -4.276 1.00 0.00 H new ATOM 0 HA LYS A 18 -13.226 2.337 -1.799 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -13.427 5.297 -2.615 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -12.795 4.793 -1.060 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -11.131 3.295 -2.341 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -11.669 4.080 -3.813 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -10.982 6.290 -2.963 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -10.630 5.624 -1.381 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -9.247 4.183 -3.576 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -8.795 5.874 -3.481 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -7.385 4.509 -2.073 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -8.297 5.579 -1.120 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -8.734 3.941 -1.212 1.00 0.00 H new ATOM 305 N LYS A 19 -15.936 4.172 -1.784 1.00 0.00 N ATOM 306 CA LYS A 19 -17.155 4.408 -0.999 1.00 0.00 C ATOM 307 C LYS A 19 -18.032 3.163 -1.017 1.00 0.00 C ATOM 308 O LYS A 19 -18.544 2.738 0.001 1.00 0.00 O ATOM 309 CB LYS A 19 -17.929 5.572 -1.636 1.00 0.00 C ATOM 310 CG LYS A 19 -19.005 6.054 -0.660 1.00 0.00 C ATOM 311 CD LYS A 19 -19.637 7.341 -1.201 1.00 0.00 C ATOM 312 CE LYS A 19 -20.263 7.062 -2.569 1.00 0.00 C ATOM 313 NZ LYS A 19 -21.416 7.975 -2.810 1.00 0.00 N ATOM 0 H LYS A 19 -15.896 4.639 -2.690 1.00 0.00 H new ATOM 0 HA LYS A 19 -16.887 4.644 0.031 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -17.248 6.388 -1.878 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -18.387 5.251 -2.572 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -19.768 5.286 -0.533 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -18.568 6.234 0.322 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -20.396 7.706 -0.509 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -18.882 8.122 -1.287 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -19.516 7.195 -3.352 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -20.596 6.025 -2.619 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -21.830 7.773 -3.742 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -22.135 7.828 -2.073 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -21.089 8.962 -2.783 1.00 0.00 H new ATOM 327 N HIS A 20 -18.159 2.582 -2.180 1.00 0.00 N ATOM 328 CA HIS A 20 -18.991 1.368 -2.303 1.00 0.00 C ATOM 329 C HIS A 20 -18.506 0.287 -1.355 1.00 0.00 C ATOM 330 O HIS A 20 -19.259 -0.223 -0.551 1.00 0.00 O ATOM 331 CB HIS A 20 -18.866 0.841 -3.738 1.00 0.00 C ATOM 332 CG HIS A 20 -19.633 -0.459 -3.858 1.00 0.00 C ATOM 333 ND1 HIS A 20 -20.712 -0.632 -4.518 1.00 0.00 N ATOM 334 CD2 HIS A 20 -19.358 -1.675 -3.279 1.00 0.00 C ATOM 335 CE1 HIS A 20 -21.128 -1.833 -4.397 1.00 0.00 C ATOM 336 NE2 HIS A 20 -20.320 -2.524 -3.629 1.00 0.00 N ATOM 0 H HIS A 20 -17.720 2.901 -3.044 1.00 0.00 H new ATOM 0 HA HIS A 20 -20.023 1.618 -2.059 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -19.257 1.575 -4.443 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -17.817 0.683 -3.991 1.00 0.00 H new ATOM 0 HD1 HIS A 20 -21.178 0.090 -5.067 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -18.510 -1.901 -2.650 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -22.020 -2.225 -4.862 1.00 0.00 H new ATOM 344 N ILE A 21 -17.249 -0.046 -1.466 1.00 0.00 N ATOM 345 CA ILE A 21 -16.703 -1.097 -0.573 1.00 0.00 C ATOM 346 C ILE A 21 -16.922 -0.712 0.892 1.00 0.00 C ATOM 347 O ILE A 21 -17.158 -1.562 1.728 1.00 0.00 O ATOM 348 CB ILE A 21 -15.196 -1.274 -0.871 1.00 0.00 C ATOM 349 CG1 ILE A 21 -14.586 -2.385 -0.004 1.00 0.00 C ATOM 350 CG2 ILE A 21 -14.467 0.043 -0.581 1.00 0.00 C ATOM 351 CD1 ILE A 21 -14.605 -3.692 -0.791 1.00 0.00 C ATOM 0 H ILE A 21 -16.587 0.360 -2.128 1.00 0.00 H new ATOM 0 HA ILE A 21 -17.220 -2.040 -0.754 1.00 0.00 H new ATOM 0 HB ILE A 21 -15.083 -1.551 -1.919 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -13.564 -2.128 0.275 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -15.151 -2.494 0.922 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -13.404 -0.076 -0.789 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -14.875 0.831 -1.214 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -14.603 0.311 0.467 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -14.174 -4.488 -0.184 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -15.633 -3.947 -1.047 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -14.022 -3.575 -1.704 1.00 0.00 H new ATOM 363 N ARG A 22 -16.864 0.563 1.175 1.00 0.00 N ATOM 364 CA ARG A 22 -17.068 0.996 2.582 1.00 0.00 C ATOM 365 C ARG A 22 -18.532 0.886 2.979 1.00 0.00 C ATOM 366 O ARG A 22 -18.856 0.902 4.144 1.00 0.00 O ATOM 367 CB ARG A 22 -16.629 2.461 2.713 1.00 0.00 C ATOM 368 CG ARG A 22 -15.105 2.518 2.850 1.00 0.00 C ATOM 369 CD ARG A 22 -14.669 3.977 3.007 1.00 0.00 C ATOM 370 NE ARG A 22 -15.085 4.741 1.798 1.00 0.00 N ATOM 371 CZ ARG A 22 -15.033 6.044 1.815 1.00 0.00 C ATOM 372 NH1 ARG A 22 -15.546 6.683 2.831 1.00 0.00 N ATOM 373 NH2 ARG A 22 -14.469 6.665 0.816 1.00 0.00 N ATOM 0 H ARG A 22 -16.687 1.310 0.503 1.00 0.00 H new ATOM 0 HA ARG A 22 -16.480 0.352 3.236 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -16.949 3.029 1.840 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -17.102 2.919 3.582 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -14.783 1.935 3.713 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -14.632 2.077 1.973 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -15.120 4.411 3.900 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -13.588 4.035 3.135 1.00 0.00 H new ATOM 0 HE ARG A 22 -15.408 4.250 0.964 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -15.978 6.163 3.595 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -15.514 7.702 2.861 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -14.078 6.132 0.039 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -14.419 7.684 0.812 1.00 0.00 H new ATOM 387 N THR A 23 -19.395 0.767 2.012 1.00 0.00 N ATOM 388 CA THR A 23 -20.832 0.659 2.356 1.00 0.00 C ATOM 389 C THR A 23 -21.161 -0.726 2.913 1.00 0.00 C ATOM 390 O THR A 23 -22.148 -0.895 3.600 1.00 0.00 O ATOM 391 CB THR A 23 -21.665 0.905 1.086 1.00 0.00 C ATOM 392 OG1 THR A 23 -21.116 2.070 0.503 1.00 0.00 O ATOM 393 CG2 THR A 23 -23.123 1.295 1.426 1.00 0.00 C ATOM 0 H THR A 23 -19.172 0.740 1.017 1.00 0.00 H new ATOM 0 HA THR A 23 -21.067 1.401 3.120 1.00 0.00 H new ATOM 0 HB THR A 23 -21.653 0.008 0.467 1.00 0.00 H new ATOM 0 HG1 THR A 23 -20.276 1.845 0.051 1.00 0.00 H new ATOM 0 HG21 THR A 23 -23.680 1.461 0.504 1.00 0.00 H new ATOM 0 HG22 THR A 23 -23.592 0.491 1.994 1.00 0.00 H new ATOM 0 HG23 THR A 23 -23.126 2.208 2.021 1.00 0.00 H new ATOM 401 N HIS A 24 -20.332 -1.697 2.613 1.00 0.00 N ATOM 402 CA HIS A 24 -20.612 -3.063 3.135 1.00 0.00 C ATOM 403 C HIS A 24 -20.310 -3.117 4.624 1.00 0.00 C ATOM 404 O HIS A 24 -20.353 -4.167 5.234 1.00 0.00 O ATOM 405 CB HIS A 24 -19.699 -4.075 2.422 1.00 0.00 C ATOM 406 CG HIS A 24 -20.271 -4.415 1.043 1.00 0.00 C ATOM 407 ND1 HIS A 24 -21.313 -5.129 0.818 1.00 0.00 N ATOM 408 CD2 HIS A 24 -19.805 -4.057 -0.207 1.00 0.00 C ATOM 409 CE1 HIS A 24 -21.524 -5.238 -0.443 1.00 0.00 C ATOM 410 NE2 HIS A 24 -20.613 -4.590 -1.115 1.00 0.00 N ATOM 0 H HIS A 24 -19.492 -1.603 2.042 1.00 0.00 H new ATOM 0 HA HIS A 24 -21.661 -3.303 2.958 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -18.696 -3.661 2.317 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -19.609 -4.981 3.021 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -21.894 -5.552 1.542 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -18.935 -3.450 -0.410 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -22.341 -5.789 -0.886 1.00 0.00 H new ATOM 418 N THR A 25 -20.009 -1.976 5.184 1.00 0.00 N ATOM 419 CA THR A 25 -19.699 -1.926 6.621 1.00 0.00 C ATOM 420 C THR A 25 -20.957 -1.647 7.423 1.00 0.00 C ATOM 421 O THR A 25 -21.855 -2.461 7.494 1.00 0.00 O ATOM 422 CB THR A 25 -18.717 -0.772 6.831 1.00 0.00 C ATOM 423 OG1 THR A 25 -19.376 0.364 6.333 1.00 0.00 O ATOM 424 CG2 THR A 25 -17.482 -0.927 5.932 1.00 0.00 C ATOM 0 H THR A 25 -19.967 -1.080 4.698 1.00 0.00 H new ATOM 0 HA THR A 25 -19.280 -2.878 6.949 1.00 0.00 H new ATOM 0 HB THR A 25 -18.419 -0.727 7.878 1.00 0.00 H new ATOM 0 HG1 THR A 25 -18.825 0.784 5.640 1.00 0.00 H new ATOM 0 HG21 THR A 25 -16.801 -0.093 6.102 1.00 0.00 H new ATOM 0 HG22 THR A 25 -16.975 -1.863 6.168 1.00 0.00 H new ATOM 0 HG23 THR A 25 -17.791 -0.935 4.887 1.00 0.00 H new ATOM 432 N ASP A 26 -20.989 -0.496 8.012 1.00 0.00 N ATOM 433 CA ASP A 26 -22.162 -0.108 8.818 1.00 0.00 C ATOM 434 C ASP A 26 -22.324 1.389 8.731 1.00 0.00 C ATOM 435 O ASP A 26 -22.817 2.033 9.637 1.00 0.00 O ATOM 436 CB ASP A 26 -21.916 -0.510 10.280 1.00 0.00 C ATOM 437 CG ASP A 26 -22.106 -2.021 10.428 1.00 0.00 C ATOM 438 OD1 ASP A 26 -23.258 -2.422 10.453 1.00 0.00 O ATOM 439 OD2 ASP A 26 -21.089 -2.690 10.505 1.00 0.00 O ATOM 0 H ASP A 26 -20.244 0.200 7.969 1.00 0.00 H new ATOM 0 HA ASP A 26 -23.060 -0.604 8.450 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -20.908 -0.227 10.582 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -22.606 0.021 10.936 1.00 0.00 H new ATOM 444 N VAL A 27 -21.899 1.906 7.620 1.00 0.00 N ATOM 445 CA VAL A 27 -21.993 3.365 7.396 1.00 0.00 C ATOM 446 C VAL A 27 -23.314 3.749 6.718 1.00 0.00 C ATOM 447 O VAL A 27 -23.335 4.503 5.771 1.00 0.00 O ATOM 448 CB VAL A 27 -20.805 3.772 6.506 1.00 0.00 C ATOM 449 CG1 VAL A 27 -20.840 2.963 5.204 1.00 0.00 C ATOM 450 CG2 VAL A 27 -20.886 5.269 6.188 1.00 0.00 C ATOM 0 H VAL A 27 -21.488 1.375 6.852 1.00 0.00 H new ATOM 0 HA VAL A 27 -21.964 3.885 8.354 1.00 0.00 H new ATOM 0 HB VAL A 27 -19.872 3.569 7.032 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -19.999 3.251 4.574 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -20.773 1.900 5.434 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -21.773 3.162 4.677 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -20.043 5.553 5.558 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -21.818 5.480 5.664 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -20.854 5.840 7.116 1.00 0.00 H new ATOM 460 N ARG A 28 -24.388 3.214 7.234 1.00 0.00 N ATOM 461 CA ARG A 28 -25.738 3.512 6.666 1.00 0.00 C ATOM 462 C ARG A 28 -26.609 4.232 7.727 1.00 0.00 C ATOM 463 O ARG A 28 -27.389 3.599 8.406 1.00 0.00 O ATOM 464 CB ARG A 28 -26.405 2.167 6.336 1.00 0.00 C ATOM 465 CG ARG A 28 -25.790 1.590 5.058 1.00 0.00 C ATOM 466 CD ARG A 28 -25.967 0.070 5.059 1.00 0.00 C ATOM 467 NE ARG A 28 -25.863 -0.428 3.658 1.00 0.00 N ATOM 468 CZ ARG A 28 -25.636 -1.695 3.442 1.00 0.00 C ATOM 469 NH1 ARG A 28 -25.545 -2.503 4.463 1.00 0.00 N ATOM 470 NH2 ARG A 28 -25.506 -2.111 2.212 1.00 0.00 N ATOM 0 H ARG A 28 -24.389 2.578 8.031 1.00 0.00 H new ATOM 0 HA ARG A 28 -25.642 4.145 5.784 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -26.271 1.470 7.163 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -27.478 2.304 6.206 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -26.270 2.024 4.181 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -24.732 1.845 5.001 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -25.206 -0.398 5.683 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -26.935 -0.197 5.483 1.00 0.00 H new ATOM 0 HE ARG A 28 -25.968 0.216 2.874 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -25.651 -2.141 5.411 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -25.368 -3.496 4.313 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -25.582 -1.450 1.439 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -25.328 -3.098 2.023 1.00 0.00 H new ATOM 484 N PRO A 29 -26.463 5.553 7.851 1.00 0.00 N ATOM 485 CA PRO A 29 -27.245 6.321 8.836 1.00 0.00 C ATOM 486 C PRO A 29 -28.751 6.284 8.569 1.00 0.00 C ATOM 487 O PRO A 29 -29.536 6.630 9.428 1.00 0.00 O ATOM 488 CB PRO A 29 -26.738 7.771 8.702 1.00 0.00 C ATOM 489 CG PRO A 29 -25.633 7.783 7.608 1.00 0.00 C ATOM 490 CD PRO A 29 -25.528 6.359 7.042 1.00 0.00 C ATOM 0 HA PRO A 29 -27.111 5.898 9.832 1.00 0.00 H new ATOM 0 HB2 PRO A 29 -27.555 8.439 8.428 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -26.340 8.127 9.652 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -25.883 8.492 6.819 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -24.679 8.099 8.030 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -25.798 6.334 5.986 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -24.510 5.978 7.120 1.00 0.00 H new ATOM 498 N TYR A 30 -29.133 5.875 7.396 1.00 0.00 N ATOM 499 CA TYR A 30 -30.588 5.824 7.095 1.00 0.00 C ATOM 500 C TYR A 30 -31.189 4.489 7.533 1.00 0.00 C ATOM 501 O TYR A 30 -31.280 3.565 6.754 1.00 0.00 O ATOM 502 CB TYR A 30 -30.778 5.989 5.579 1.00 0.00 C ATOM 503 CG TYR A 30 -30.239 7.357 5.149 1.00 0.00 C ATOM 504 CD1 TYR A 30 -30.867 8.516 5.557 1.00 0.00 C ATOM 505 CD2 TYR A 30 -29.118 7.450 4.349 1.00 0.00 C ATOM 506 CE1 TYR A 30 -30.383 9.749 5.172 1.00 0.00 C ATOM 507 CE2 TYR A 30 -28.633 8.684 3.964 1.00 0.00 C ATOM 508 CZ TYR A 30 -29.262 9.842 4.373 1.00 0.00 C ATOM 509 OH TYR A 30 -28.777 11.076 3.988 1.00 0.00 O ATOM 0 H TYR A 30 -28.513 5.578 6.642 1.00 0.00 H new ATOM 0 HA TYR A 30 -31.092 6.623 7.638 1.00 0.00 H new ATOM 0 HB2 TYR A 30 -30.255 5.195 5.046 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -31.834 5.904 5.321 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -31.745 8.457 6.183 1.00 0.00 H new ATOM 0 HD2 TYR A 30 -28.617 6.551 4.022 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -30.885 10.648 5.498 1.00 0.00 H new ATOM 0 HE2 TYR A 30 -27.755 8.743 3.338 1.00 0.00 H new ATOM 0 HH TYR A 30 -27.982 10.955 3.429 1.00 0.00 H new ATOM 519 N HIS A 31 -31.589 4.420 8.782 1.00 0.00 N ATOM 520 CA HIS A 31 -32.189 3.154 9.301 1.00 0.00 C ATOM 521 C HIS A 31 -33.707 3.267 9.405 1.00 0.00 C ATOM 522 O HIS A 31 -34.218 4.199 9.993 1.00 0.00 O ATOM 523 CB HIS A 31 -31.636 2.897 10.714 1.00 0.00 C ATOM 524 CG HIS A 31 -30.108 2.931 10.687 1.00 0.00 C ATOM 525 ND1 HIS A 31 -29.371 1.940 10.470 1.00 0.00 N ATOM 526 CD2 HIS A 31 -29.244 3.988 10.899 1.00 0.00 C ATOM 527 CE1 HIS A 31 -28.142 2.258 10.524 1.00 0.00 C ATOM 528 NE2 HIS A 31 -27.965 3.549 10.793 1.00 0.00 N ATOM 0 H HIS A 31 -31.526 5.181 9.458 1.00 0.00 H new ATOM 0 HA HIS A 31 -31.938 2.345 8.616 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -32.013 3.651 11.405 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -31.981 1.929 11.079 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -29.540 5.004 11.115 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -27.333 1.560 10.369 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -27.095 4.072 10.893 1.00 0.00 H new ATOM 536 N CYS A 32 -34.409 2.316 8.835 1.00 0.00 N ATOM 537 CA CYS A 32 -35.888 2.382 8.912 1.00 0.00 C ATOM 538 C CYS A 32 -36.324 2.511 10.368 1.00 0.00 C ATOM 539 O CYS A 32 -35.679 1.990 11.255 1.00 0.00 O ATOM 540 CB CYS A 32 -36.487 1.083 8.334 1.00 0.00 C ATOM 541 SG CYS A 32 -38.191 0.704 8.824 1.00 0.00 S ATOM 0 H CYS A 32 -34.025 1.516 8.332 1.00 0.00 H new ATOM 0 HA CYS A 32 -36.236 3.245 8.344 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -36.448 1.141 7.246 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -35.851 0.250 8.632 1.00 0.00 H new ATOM 546 N THR A 33 -37.407 3.203 10.594 1.00 0.00 N ATOM 547 CA THR A 33 -37.879 3.363 11.993 1.00 0.00 C ATOM 548 C THR A 33 -38.603 2.107 12.477 1.00 0.00 C ATOM 549 O THR A 33 -39.273 2.126 13.491 1.00 0.00 O ATOM 550 CB THR A 33 -38.843 4.551 12.050 1.00 0.00 C ATOM 551 OG1 THR A 33 -38.286 5.528 11.193 1.00 0.00 O ATOM 552 CG2 THR A 33 -38.825 5.201 13.440 1.00 0.00 C ATOM 0 H THR A 33 -37.977 3.658 9.880 1.00 0.00 H new ATOM 0 HA THR A 33 -37.017 3.531 12.638 1.00 0.00 H new ATOM 0 HB THR A 33 -39.850 4.222 11.795 1.00 0.00 H new ATOM 0 HG1 THR A 33 -38.862 6.321 11.183 1.00 0.00 H new ATOM 0 HG21 THR A 33 -39.517 6.043 13.457 1.00 0.00 H new ATOM 0 HG22 THR A 33 -39.126 4.468 14.188 1.00 0.00 H new ATOM 0 HG23 THR A 33 -37.818 5.555 13.663 1.00 0.00 H new ATOM 560 N TYR A 34 -38.453 1.038 11.736 1.00 0.00 N ATOM 561 CA TYR A 34 -39.120 -0.236 12.129 1.00 0.00 C ATOM 562 C TYR A 34 -38.182 -1.417 11.897 1.00 0.00 C ATOM 563 O TYR A 34 -37.757 -2.072 12.827 1.00 0.00 O ATOM 564 CB TYR A 34 -40.377 -0.437 11.261 1.00 0.00 C ATOM 565 CG TYR A 34 -41.309 0.774 11.393 1.00 0.00 C ATOM 566 CD1 TYR A 34 -41.046 1.941 10.706 1.00 0.00 C ATOM 567 CD2 TYR A 34 -42.442 0.703 12.179 1.00 0.00 C ATOM 568 CE1 TYR A 34 -41.903 3.019 10.800 1.00 0.00 C ATOM 569 CE2 TYR A 34 -43.298 1.782 12.272 1.00 0.00 C ATOM 570 CZ TYR A 34 -43.033 2.948 11.585 1.00 0.00 C ATOM 571 OH TYR A 34 -43.889 4.027 11.680 1.00 0.00 O ATOM 0 H TYR A 34 -37.900 0.994 10.880 1.00 0.00 H new ATOM 0 HA TYR A 34 -39.386 -0.182 13.185 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -40.090 -0.573 10.218 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -40.900 -1.343 11.568 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -40.162 2.012 10.089 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -42.660 -0.203 12.725 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -41.686 3.925 10.254 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -44.182 1.712 12.888 1.00 0.00 H new ATOM 0 HH TYR A 34 -44.634 3.802 12.275 1.00 0.00 H new ATOM 581 N CYS A 35 -37.879 -1.662 10.652 1.00 0.00 N ATOM 582 CA CYS A 35 -36.971 -2.791 10.320 1.00 0.00 C ATOM 583 C CYS A 35 -35.547 -2.508 10.771 1.00 0.00 C ATOM 584 O CYS A 35 -35.255 -1.448 11.290 1.00 0.00 O ATOM 585 CB CYS A 35 -36.950 -2.965 8.794 1.00 0.00 C ATOM 586 SG CYS A 35 -38.524 -3.008 7.934 1.00 0.00 S ATOM 0 H CYS A 35 -38.221 -1.129 9.853 1.00 0.00 H new ATOM 0 HA CYS A 35 -37.335 -3.684 10.828 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -36.360 -2.151 8.372 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -36.421 -3.891 8.570 1.00 0.00 H new ATOM 591 N ASN A 36 -34.688 -3.469 10.556 1.00 0.00 N ATOM 592 CA ASN A 36 -33.270 -3.301 10.953 1.00 0.00 C ATOM 593 C ASN A 36 -32.417 -3.054 9.717 1.00 0.00 C ATOM 594 O ASN A 36 -31.203 -3.079 9.776 1.00 0.00 O ATOM 595 CB ASN A 36 -32.798 -4.596 11.630 1.00 0.00 C ATOM 596 CG ASN A 36 -31.448 -4.349 12.307 1.00 0.00 C ATOM 597 OD1 ASN A 36 -30.407 -4.432 11.687 1.00 0.00 O ATOM 598 ND2 ASN A 36 -31.422 -4.045 13.576 1.00 0.00 N ATOM 0 H ASN A 36 -34.913 -4.364 10.121 1.00 0.00 H new ATOM 0 HA ASN A 36 -33.175 -2.455 11.634 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -33.532 -4.924 12.366 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -32.708 -5.394 10.893 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -30.530 -3.878 14.042 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -32.293 -3.974 14.101 1.00 0.00 H new ATOM 605 N PHE A 37 -33.077 -2.818 8.612 1.00 0.00 N ATOM 606 CA PHE A 37 -32.341 -2.565 7.355 1.00 0.00 C ATOM 607 C PHE A 37 -31.970 -1.097 7.249 1.00 0.00 C ATOM 608 O PHE A 37 -32.742 -0.238 7.632 1.00 0.00 O ATOM 609 CB PHE A 37 -33.263 -2.934 6.185 1.00 0.00 C ATOM 610 CG PHE A 37 -32.420 -3.421 5.008 1.00 0.00 C ATOM 611 CD1 PHE A 37 -31.727 -4.618 5.084 1.00 0.00 C ATOM 612 CD2 PHE A 37 -32.343 -2.674 3.848 1.00 0.00 C ATOM 613 CE1 PHE A 37 -30.973 -5.057 4.016 1.00 0.00 C ATOM 614 CE2 PHE A 37 -31.587 -3.116 2.781 1.00 0.00 C ATOM 615 CZ PHE A 37 -30.903 -4.306 2.865 1.00 0.00 C ATOM 0 H PHE A 37 -34.094 -2.791 8.534 1.00 0.00 H new ATOM 0 HA PHE A 37 -31.427 -3.159 7.336 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -33.963 -3.711 6.491 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -33.856 -2.069 5.888 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -31.777 -5.211 5.985 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -32.878 -1.738 3.776 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -30.436 -5.992 4.083 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -31.533 -2.526 1.878 1.00 0.00 H new ATOM 0 HZ PHE A 37 -30.312 -4.651 2.029 1.00 0.00 H new ATOM 625 N SER A 38 -30.792 -0.833 6.737 1.00 0.00 N ATOM 626 CA SER A 38 -30.357 0.576 6.601 1.00 0.00 C ATOM 627 C SER A 38 -29.787 0.841 5.222 1.00 0.00 C ATOM 628 O SER A 38 -29.259 -0.049 4.583 1.00 0.00 O ATOM 629 CB SER A 38 -29.272 0.847 7.648 1.00 0.00 C ATOM 630 OG SER A 38 -29.223 2.263 7.740 1.00 0.00 O ATOM 0 H SER A 38 -30.124 -1.532 6.412 1.00 0.00 H new ATOM 0 HA SER A 38 -31.218 1.229 6.748 1.00 0.00 H new ATOM 0 HB2 SER A 38 -29.522 0.394 8.607 1.00 0.00 H new ATOM 0 HB3 SER A 38 -28.311 0.434 7.342 1.00 0.00 H new ATOM 0 HG SER A 38 -28.320 2.543 7.998 1.00 0.00 H new ATOM 636 N PHE A 39 -29.909 2.070 4.793 1.00 0.00 N ATOM 637 CA PHE A 39 -29.392 2.448 3.458 1.00 0.00 C ATOM 638 C PHE A 39 -28.309 3.513 3.575 1.00 0.00 C ATOM 639 O PHE A 39 -28.195 4.185 4.580 1.00 0.00 O ATOM 640 CB PHE A 39 -30.563 3.011 2.651 1.00 0.00 C ATOM 641 CG PHE A 39 -31.796 2.134 2.895 1.00 0.00 C ATOM 642 CD1 PHE A 39 -32.591 2.340 4.009 1.00 0.00 C ATOM 643 CD2 PHE A 39 -32.132 1.129 2.007 1.00 0.00 C ATOM 644 CE1 PHE A 39 -33.704 1.554 4.229 1.00 0.00 C ATOM 645 CE2 PHE A 39 -33.248 0.344 2.229 1.00 0.00 C ATOM 646 CZ PHE A 39 -34.031 0.558 3.340 1.00 0.00 C ATOM 0 H PHE A 39 -30.348 2.827 5.317 1.00 0.00 H new ATOM 0 HA PHE A 39 -28.957 1.574 2.973 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -30.766 4.040 2.948 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -30.316 3.029 1.589 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -32.339 3.121 4.711 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -31.519 0.956 1.135 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -34.319 1.722 5.101 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -33.505 -0.438 1.530 1.00 0.00 H new ATOM 0 HZ PHE A 39 -34.902 -0.056 3.513 1.00 0.00 H new ATOM 656 N LYS A 40 -27.527 3.635 2.546 1.00 0.00 N ATOM 657 CA LYS A 40 -26.440 4.641 2.558 1.00 0.00 C ATOM 658 C LYS A 40 -26.925 5.972 2.001 1.00 0.00 C ATOM 659 O LYS A 40 -26.287 6.989 2.182 1.00 0.00 O ATOM 660 CB LYS A 40 -25.315 4.091 1.664 1.00 0.00 C ATOM 661 CG LYS A 40 -24.200 5.135 1.473 1.00 0.00 C ATOM 662 CD LYS A 40 -23.665 5.564 2.836 1.00 0.00 C ATOM 663 CE LYS A 40 -22.282 6.192 2.658 1.00 0.00 C ATOM 664 NZ LYS A 40 -22.223 6.972 1.389 1.00 0.00 N ATOM 0 H LYS A 40 -27.595 3.079 1.694 1.00 0.00 H new ATOM 0 HA LYS A 40 -26.097 4.814 3.578 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -24.899 3.188 2.111 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -25.723 3.808 0.694 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -23.395 4.716 0.870 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -24.586 6.000 0.933 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -24.345 6.279 3.299 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -23.604 4.704 3.503 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -22.060 6.844 3.503 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -21.520 5.412 2.648 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -21.448 7.663 1.442 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -22.057 6.325 0.592 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -23.124 7.472 1.247 1.00 0.00 H new ATOM 678 N THR A 41 -28.055 5.939 1.344 1.00 0.00 N ATOM 679 CA THR A 41 -28.605 7.190 0.763 1.00 0.00 C ATOM 680 C THR A 41 -30.064 7.388 1.140 1.00 0.00 C ATOM 681 O THR A 41 -30.757 6.453 1.484 1.00 0.00 O ATOM 682 CB THR A 41 -28.501 7.077 -0.754 1.00 0.00 C ATOM 683 OG1 THR A 41 -29.587 6.259 -1.143 1.00 0.00 O ATOM 684 CG2 THR A 41 -27.247 6.273 -1.147 1.00 0.00 C ATOM 0 H THR A 41 -28.616 5.101 1.187 1.00 0.00 H new ATOM 0 HA THR A 41 -28.041 8.040 1.147 1.00 0.00 H new ATOM 0 HB THR A 41 -28.480 8.070 -1.204 1.00 0.00 H new ATOM 0 HG1 THR A 41 -29.580 6.147 -2.117 1.00 0.00 H new ATOM 0 HG21 THR A 41 -27.187 6.201 -2.233 1.00 0.00 H new ATOM 0 HG22 THR A 41 -26.358 6.776 -0.767 1.00 0.00 H new ATOM 0 HG23 THR A 41 -27.308 5.272 -0.720 1.00 0.00 H new ATOM 692 N LYS A 42 -30.500 8.615 1.067 1.00 0.00 N ATOM 693 CA LYS A 42 -31.902 8.913 1.412 1.00 0.00 C ATOM 694 C LYS A 42 -32.838 8.467 0.297 1.00 0.00 C ATOM 695 O LYS A 42 -34.036 8.399 0.480 1.00 0.00 O ATOM 696 CB LYS A 42 -32.043 10.430 1.599 1.00 0.00 C ATOM 697 CG LYS A 42 -33.514 10.770 1.843 1.00 0.00 C ATOM 698 CD LYS A 42 -33.608 12.138 2.521 1.00 0.00 C ATOM 699 CE LYS A 42 -34.991 12.735 2.256 1.00 0.00 C ATOM 700 NZ LYS A 42 -35.405 13.615 3.384 1.00 0.00 N ATOM 0 H LYS A 42 -29.940 9.419 0.783 1.00 0.00 H new ATOM 0 HA LYS A 42 -32.166 8.380 2.325 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -31.436 10.763 2.441 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -31.678 10.953 0.715 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -34.059 10.780 0.899 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -33.977 10.008 2.470 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -33.441 12.038 3.593 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -32.833 12.801 2.138 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -34.975 13.307 1.328 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -35.720 11.935 2.125 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -36.346 14.012 3.187 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -35.440 13.060 4.263 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -34.718 14.389 3.491 1.00 0.00 H new ATOM 714 N GLY A 43 -32.275 8.172 -0.842 1.00 0.00 N ATOM 715 CA GLY A 43 -33.127 7.727 -1.979 1.00 0.00 C ATOM 716 C GLY A 43 -33.811 6.403 -1.636 1.00 0.00 C ATOM 717 O GLY A 43 -35.021 6.334 -1.521 1.00 0.00 O ATOM 0 H GLY A 43 -31.274 8.219 -1.033 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -33.877 8.486 -2.200 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -32.518 7.609 -2.876 1.00 0.00 H new ATOM 721 N ASN A 44 -33.021 5.380 -1.477 1.00 0.00 N ATOM 722 CA ASN A 44 -33.598 4.061 -1.143 1.00 0.00 C ATOM 723 C ASN A 44 -34.551 4.170 0.041 1.00 0.00 C ATOM 724 O ASN A 44 -35.427 3.347 0.212 1.00 0.00 O ATOM 725 CB ASN A 44 -32.449 3.116 -0.774 1.00 0.00 C ATOM 726 CG ASN A 44 -31.763 2.633 -2.053 1.00 0.00 C ATOM 727 OD1 ASN A 44 -32.225 2.878 -3.150 1.00 0.00 O ATOM 728 ND2 ASN A 44 -30.659 1.944 -1.958 1.00 0.00 N ATOM 0 H ASN A 44 -32.005 5.405 -1.565 1.00 0.00 H new ATOM 0 HA ASN A 44 -34.155 3.685 -2.001 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -31.731 3.630 -0.134 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -32.829 2.266 -0.208 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -30.189 1.615 -2.801 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -30.266 1.735 -1.040 1.00 0.00 H new ATOM 735 N LEU A 45 -34.362 5.180 0.842 1.00 0.00 N ATOM 736 CA LEU A 45 -35.253 5.350 2.011 1.00 0.00 C ATOM 737 C LEU A 45 -36.668 5.628 1.527 1.00 0.00 C ATOM 738 O LEU A 45 -37.591 4.901 1.835 1.00 0.00 O ATOM 739 CB LEU A 45 -34.746 6.558 2.823 1.00 0.00 C ATOM 740 CG LEU A 45 -35.260 6.499 4.280 1.00 0.00 C ATOM 741 CD1 LEU A 45 -36.801 6.472 4.294 1.00 0.00 C ATOM 742 CD2 LEU A 45 -34.690 5.251 4.988 1.00 0.00 C ATOM 0 H LEU A 45 -33.635 5.887 0.736 1.00 0.00 H new ATOM 0 HA LEU A 45 -35.254 4.450 2.626 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -33.656 6.573 2.818 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -35.080 7.483 2.353 1.00 0.00 H new ATOM 0 HG LEU A 45 -34.924 7.387 4.815 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -37.155 6.430 5.324 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -37.185 7.372 3.814 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -37.154 5.594 3.753 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -35.056 5.216 6.014 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -35.010 4.354 4.458 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -33.601 5.301 4.993 1.00 0.00 H new ATOM 754 N THR A 46 -36.811 6.672 0.760 1.00 0.00 N ATOM 755 CA THR A 46 -38.153 7.014 0.244 1.00 0.00 C ATOM 756 C THR A 46 -38.781 5.799 -0.422 1.00 0.00 C ATOM 757 O THR A 46 -39.983 5.626 -0.398 1.00 0.00 O ATOM 758 CB THR A 46 -38.000 8.123 -0.797 1.00 0.00 C ATOM 759 OG1 THR A 46 -37.319 9.169 -0.132 1.00 0.00 O ATOM 760 CG2 THR A 46 -39.366 8.722 -1.161 1.00 0.00 C ATOM 0 H THR A 46 -36.058 7.297 0.473 1.00 0.00 H new ATOM 0 HA THR A 46 -38.789 7.340 1.067 1.00 0.00 H new ATOM 0 HB THR A 46 -37.506 7.730 -1.686 1.00 0.00 H new ATOM 0 HG1 THR A 46 -37.186 9.918 -0.750 1.00 0.00 H new ATOM 0 HG21 THR A 46 -39.232 9.509 -1.903 1.00 0.00 H new ATOM 0 HG22 THR A 46 -40.008 7.942 -1.571 1.00 0.00 H new ATOM 0 HG23 THR A 46 -39.829 9.141 -0.268 1.00 0.00 H new ATOM 768 N LYS A 47 -37.951 4.978 -1.007 1.00 0.00 N ATOM 769 CA LYS A 47 -38.482 3.767 -1.682 1.00 0.00 C ATOM 770 C LYS A 47 -39.032 2.774 -0.661 1.00 0.00 C ATOM 771 O LYS A 47 -40.109 2.238 -0.834 1.00 0.00 O ATOM 772 CB LYS A 47 -37.339 3.097 -2.458 1.00 0.00 C ATOM 773 CG LYS A 47 -37.875 1.845 -3.155 1.00 0.00 C ATOM 774 CD LYS A 47 -36.905 1.437 -4.266 1.00 0.00 C ATOM 775 CE LYS A 47 -37.106 -0.045 -4.587 1.00 0.00 C ATOM 776 NZ LYS A 47 -36.763 -0.886 -3.406 1.00 0.00 N ATOM 0 H LYS A 47 -36.938 5.094 -1.045 1.00 0.00 H new ATOM 0 HA LYS A 47 -39.288 4.062 -2.354 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -36.927 3.789 -3.192 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -36.528 2.832 -1.779 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -37.987 1.033 -2.436 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -38.863 2.040 -3.571 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -37.078 2.041 -5.157 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -35.877 1.618 -3.953 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -38.141 -0.223 -4.879 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -36.482 -0.327 -5.435 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -36.089 -1.625 -3.690 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -36.334 -0.291 -2.669 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -37.626 -1.330 -3.034 1.00 0.00 H new ATOM 790 N HIS A 48 -38.284 2.543 0.387 1.00 0.00 N ATOM 791 CA HIS A 48 -38.761 1.586 1.418 1.00 0.00 C ATOM 792 C HIS A 48 -39.960 2.154 2.167 1.00 0.00 C ATOM 793 O HIS A 48 -40.715 1.426 2.778 1.00 0.00 O ATOM 794 CB HIS A 48 -37.624 1.328 2.422 1.00 0.00 C ATOM 795 CG HIS A 48 -38.137 0.404 3.530 1.00 0.00 C ATOM 796 ND1 HIS A 48 -38.613 -0.765 3.341 1.00 0.00 N ATOM 797 CD2 HIS A 48 -38.207 0.608 4.908 1.00 0.00 C ATOM 798 CE1 HIS A 48 -38.968 -1.303 4.443 1.00 0.00 C ATOM 799 NE2 HIS A 48 -38.739 -0.495 5.453 1.00 0.00 N ATOM 0 H HIS A 48 -37.376 2.971 0.569 1.00 0.00 H new ATOM 0 HA HIS A 48 -39.059 0.660 0.927 1.00 0.00 H new ATOM 0 HB2 HIS A 48 -36.772 0.873 1.917 1.00 0.00 H new ATOM 0 HB3 HIS A 48 -37.277 2.269 2.848 1.00 0.00 H new ATOM 0 HD1 HIS A 48 -38.699 -1.212 2.428 1.00 0.00 H new ATOM 0 HD2 HIS A 48 -37.890 1.493 5.439 1.00 0.00 H new ATOM 0 HE1 HIS A 48 -39.399 -2.289 4.533 1.00 0.00 H new ATOM 807 N MET A 49 -40.112 3.450 2.105 1.00 0.00 N ATOM 808 CA MET A 49 -41.257 4.086 2.806 1.00 0.00 C ATOM 809 C MET A 49 -42.431 4.284 1.856 1.00 0.00 C ATOM 810 O MET A 49 -43.574 4.268 2.268 1.00 0.00 O ATOM 811 CB MET A 49 -40.806 5.458 3.329 1.00 0.00 C ATOM 812 CG MET A 49 -40.023 5.264 4.630 1.00 0.00 C ATOM 813 SD MET A 49 -40.958 4.761 6.095 1.00 0.00 S ATOM 814 CE MET A 49 -39.972 5.661 7.317 1.00 0.00 C ATOM 0 H MET A 49 -39.496 4.089 1.602 1.00 0.00 H new ATOM 0 HA MET A 49 -41.575 3.441 3.625 1.00 0.00 H new ATOM 0 HB2 MET A 49 -40.184 5.958 2.586 1.00 0.00 H new ATOM 0 HB3 MET A 49 -41.671 6.098 3.502 1.00 0.00 H new ATOM 0 HG2 MET A 49 -39.250 4.517 4.450 1.00 0.00 H new ATOM 0 HG3 MET A 49 -39.514 6.200 4.860 1.00 0.00 H new ATOM 0 HE1 MET A 49 -40.381 5.489 8.313 1.00 0.00 H new ATOM 0 HE2 MET A 49 -38.941 5.310 7.282 1.00 0.00 H new ATOM 0 HE3 MET A 49 -40.000 6.727 7.093 1.00 0.00 H new ATOM 824 N LYS A 50 -42.131 4.468 0.599 1.00 0.00 N ATOM 825 CA LYS A 50 -43.222 4.668 -0.386 1.00 0.00 C ATOM 826 C LYS A 50 -44.238 3.538 -0.292 1.00 0.00 C ATOM 827 O LYS A 50 -45.430 3.766 -0.328 1.00 0.00 O ATOM 828 CB LYS A 50 -42.614 4.668 -1.796 1.00 0.00 C ATOM 829 CG LYS A 50 -43.708 5.008 -2.811 1.00 0.00 C ATOM 830 CD LYS A 50 -43.077 5.176 -4.196 1.00 0.00 C ATOM 831 CE LYS A 50 -44.109 5.787 -5.147 1.00 0.00 C ATOM 832 NZ LYS A 50 -43.481 6.108 -6.460 1.00 0.00 N ATOM 0 H LYS A 50 -41.185 4.488 0.218 1.00 0.00 H new ATOM 0 HA LYS A 50 -43.722 5.614 -0.178 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -41.805 5.396 -1.857 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -42.183 3.692 -2.020 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -44.458 4.217 -2.834 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -44.220 5.925 -2.518 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -42.198 5.817 -4.133 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -42.741 4.211 -4.576 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -44.935 5.091 -5.293 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -44.528 6.692 -4.706 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -44.194 6.522 -7.094 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -42.708 6.789 -6.318 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -43.102 5.238 -6.886 1.00 0.00 H new ATOM 846 N SER A 51 -43.744 2.337 -0.172 1.00 0.00 N ATOM 847 CA SER A 51 -44.663 1.178 -0.074 1.00 0.00 C ATOM 848 C SER A 51 -45.529 1.285 1.175 1.00 0.00 C ATOM 849 O SER A 51 -45.144 1.902 2.149 1.00 0.00 O ATOM 850 CB SER A 51 -43.817 -0.100 0.019 1.00 0.00 C ATOM 851 OG SER A 51 -44.773 -1.149 0.016 1.00 0.00 O ATOM 0 H SER A 51 -42.750 2.113 -0.138 1.00 0.00 H new ATOM 0 HA SER A 51 -45.311 1.157 -0.950 1.00 0.00 H new ATOM 0 HB2 SER A 51 -43.129 -0.185 -0.822 1.00 0.00 H new ATOM 0 HB3 SER A 51 -43.213 -0.113 0.927 1.00 0.00 H new ATOM 0 HG SER A 51 -44.312 -2.012 0.072 1.00 0.00 H new ATOM 857 N LYS A 52 -46.684 0.683 1.126 1.00 0.00 N ATOM 858 CA LYS A 52 -47.584 0.741 2.303 1.00 0.00 C ATOM 859 C LYS A 52 -47.086 -0.178 3.414 1.00 0.00 C ATOM 860 O LYS A 52 -47.858 -0.652 4.223 1.00 0.00 O ATOM 861 CB LYS A 52 -48.983 0.281 1.868 1.00 0.00 C ATOM 862 CG LYS A 52 -48.890 -1.127 1.276 1.00 0.00 C ATOM 863 CD LYS A 52 -50.256 -1.527 0.717 1.00 0.00 C ATOM 864 CE LYS A 52 -50.277 -1.268 -0.790 1.00 0.00 C ATOM 865 NZ LYS A 52 -49.970 0.161 -1.079 1.00 0.00 N ATOM 0 H LYS A 52 -47.039 0.158 0.327 1.00 0.00 H new ATOM 0 HA LYS A 52 -47.608 1.763 2.682 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -49.662 0.285 2.721 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -49.393 0.972 1.131 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -48.138 -1.154 0.487 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -48.575 -1.836 2.041 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -50.451 -2.580 0.920 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -51.044 -0.956 1.207 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -49.548 -1.910 -1.285 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -51.256 -1.525 -1.195 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -50.121 0.351 -2.090 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -50.596 0.771 -0.515 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -48.979 0.360 -0.833 1.00 0.00 H new ATOM 879 N ALA A 53 -45.801 -0.413 3.431 1.00 0.00 N ATOM 880 CA ALA A 53 -45.238 -1.298 4.480 1.00 0.00 C ATOM 881 C ALA A 53 -45.661 -0.827 5.867 1.00 0.00 C ATOM 882 O ALA A 53 -46.702 -1.210 6.363 1.00 0.00 O ATOM 883 CB ALA A 53 -43.707 -1.249 4.386 1.00 0.00 C ATOM 0 H ALA A 53 -45.126 -0.032 2.768 1.00 0.00 H new ATOM 0 HA ALA A 53 -45.607 -2.312 4.327 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -43.275 -1.894 5.151 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -43.392 -1.592 3.401 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -43.366 -0.225 4.540 1.00 0.00 H new ATOM 889 N HIS A 54 -44.843 -0.004 6.469 1.00 0.00 N ATOM 890 CA HIS A 54 -45.185 0.498 7.820 1.00 0.00 C ATOM 891 C HIS A 54 -44.692 1.927 8.019 1.00 0.00 C ATOM 892 O HIS A 54 -43.622 2.149 8.543 1.00 0.00 O ATOM 893 CB HIS A 54 -44.511 -0.406 8.858 1.00 0.00 C ATOM 894 CG HIS A 54 -43.164 -0.908 8.323 1.00 0.00 C ATOM 895 ND1 HIS A 54 -42.941 -2.098 7.911 1.00 0.00 N ATOM 896 CD2 HIS A 54 -41.936 -0.255 8.223 1.00 0.00 C ATOM 897 CE1 HIS A 54 -41.716 -2.246 7.578 1.00 0.00 C ATOM 898 NE2 HIS A 54 -41.050 -1.135 7.750 1.00 0.00 N ATOM 0 H HIS A 54 -43.962 0.336 6.083 1.00 0.00 H new ATOM 0 HA HIS A 54 -46.269 0.489 7.934 1.00 0.00 H new ATOM 0 HB2 HIS A 54 -44.360 0.143 9.787 1.00 0.00 H new ATOM 0 HB3 HIS A 54 -45.158 -1.252 9.089 1.00 0.00 H new ATOM 0 HD1 HIS A 54 -43.647 -2.832 7.856 1.00 0.00 H new ATOM 0 HD2 HIS A 54 -41.738 0.775 8.481 1.00 0.00 H new ATOM 0 HE1 HIS A 54 -41.289 -3.165 7.205 1.00 0.00 H new ATOM 906 N SER A 55 -45.487 2.870 7.600 1.00 0.00 N ATOM 907 CA SER A 55 -45.080 4.289 7.757 1.00 0.00 C ATOM 908 C SER A 55 -46.293 5.178 8.002 1.00 0.00 C ATOM 909 O SER A 55 -46.703 5.926 7.137 1.00 0.00 O ATOM 910 CB SER A 55 -44.387 4.741 6.464 1.00 0.00 C ATOM 911 OG SER A 55 -43.762 5.966 6.814 1.00 0.00 O ATOM 0 H SER A 55 -46.394 2.720 7.159 1.00 0.00 H new ATOM 0 HA SER A 55 -44.408 4.374 8.611 1.00 0.00 H new ATOM 0 HB2 SER A 55 -43.658 4.005 6.124 1.00 0.00 H new ATOM 0 HB3 SER A 55 -45.104 4.877 5.654 1.00 0.00 H new ATOM 0 HG SER A 55 -42.794 5.888 6.683 1.00 0.00 H new ATOM 917 N LYS A 56 -46.847 5.080 9.180 1.00 0.00 N ATOM 918 CA LYS A 56 -48.033 5.913 9.500 1.00 0.00 C ATOM 919 C LYS A 56 -47.619 7.342 9.829 1.00 0.00 C ATOM 920 O LYS A 56 -47.618 8.204 8.971 1.00 0.00 O ATOM 921 CB LYS A 56 -48.734 5.308 10.724 1.00 0.00 C ATOM 922 CG LYS A 56 -49.380 3.979 10.328 1.00 0.00 C ATOM 923 CD LYS A 56 -49.502 3.091 11.569 1.00 0.00 C ATOM 924 CE LYS A 56 -48.237 2.243 11.705 1.00 0.00 C ATOM 925 NZ LYS A 56 -48.300 1.406 12.937 1.00 0.00 N ATOM 0 H LYS A 56 -46.530 4.463 9.928 1.00 0.00 H new ATOM 0 HA LYS A 56 -48.698 5.932 8.636 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -48.016 5.151 11.529 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -49.491 5.996 11.101 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -50.364 4.154 9.893 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -48.779 3.481 9.567 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -49.640 3.705 12.459 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -50.378 2.448 11.486 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -48.125 1.604 10.829 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -47.361 2.890 11.742 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -47.433 0.836 13.014 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -48.385 2.022 13.771 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -49.125 0.775 12.886 1.00 0.00 H new ATOM 939 N LYS A 57 -47.271 7.568 11.066 1.00 0.00 N ATOM 940 CA LYS A 57 -46.855 8.929 11.467 1.00 0.00 C ATOM 941 C LYS A 57 -45.720 9.433 10.584 1.00 0.00 C ATOM 942 O LYS A 57 -44.761 8.689 10.457 1.00 0.00 O ATOM 943 CB LYS A 57 -46.363 8.874 12.921 1.00 0.00 C ATOM 944 CG LYS A 57 -47.547 9.105 13.861 1.00 0.00 C ATOM 945 CD LYS A 57 -48.586 8.002 13.642 1.00 0.00 C ATOM 946 CE LYS A 57 -49.648 8.088 14.739 1.00 0.00 C ATOM 947 NZ LYS A 57 -49.017 7.978 16.085 1.00 0.00 N ATOM 948 OXT LYS A 57 -45.871 10.535 10.084 1.00 0.00 O ATOM 0 H LYS A 57 -47.259 6.869 11.809 1.00 0.00 H new ATOM 0 HA LYS A 57 -47.703 9.606 11.363 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -45.904 7.907 13.126 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -45.598 9.632 13.088 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -47.210 9.103 14.897 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -47.991 10.082 13.672 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -49.049 8.111 12.661 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -48.105 7.024 13.660 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -50.186 9.032 14.659 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -50.380 7.291 14.608 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -49.606 7.378 16.697 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -48.072 7.554 15.992 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -48.932 8.925 16.507 1.00 0.00 H new TER 962 LYS A 57 HETATM 963 ZN ZN A 60 -20.480 -4.436 -3.084 1.00 0.00 ZN HETATM 964 ZN ZN A 61 -39.110 -0.853 7.388 1.00 0.00 ZN