USER MOD reduce.3.24.130724 H: found=0, std=0, add=490, rem=0, adj=21 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 33 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 49 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 1.3: A 55 SER OG : rot -56:sc= 0.092 USER MOD Single : A 1 LYS N :NH3+ -173:sc= -1.1 (180deg=-1.38) USER MOD Single : A 1 LYS NZ :NH3+ 159:sc= -0.0289 (180deg=-0.213) 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+ -171:sc= -0.785 (180deg=-1.13) USER MOD Single : A 15 SER OG : rot 180:sc= -0.191 USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= -0.167 (180deg=-0.167) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 78:sc= 0.488 USER MOD Single : A 25 THR OG1 : rot -106:sc= -0.461! USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 HIS : no HD1:sc= -2.09 X(o=-2.1,f=-2.2!) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 ASN : amide:sc= -0.0602 X(o=-0.06,f=-0.32) USER MOD Single : A 38 SER OG : rot 173:sc= -2.13! USER MOD Single : A 40 LYS NZ :NH3+ 162:sc= 0 (180deg=-0.455) USER MOD Single : A 41 THR OG1 : rot 180:sc= 0 USER MOD Single : A 42 LYS NZ :NH3+ -166:sc= 0 (180deg=-0.161) USER MOD Single : A 44 ASN :FLIP amide:sc= -0.0272 F(o=-1.8!,f=-0.027) USER MOD Single : A 46 THR OG1 : rot 94:sc= 1.25 USER MOD Single : A 47 LYS NZ :NH3+ -163:sc= -0.219 (180deg=-0.856) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 52 LYS NZ :NH3+ 177:sc= -0.94 (180deg=-1.09) USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 LYS NZ :NH3+ 155:sc= -0.0115 (180deg=-0.247) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -7.716 0.414 -10.285 1.00 0.00 N ATOM 2 CA LYS A 1 -8.722 -0.675 -10.289 1.00 0.00 C ATOM 3 C LYS A 1 -9.827 -0.367 -9.285 1.00 0.00 C ATOM 4 O LYS A 1 -9.770 -0.785 -8.145 1.00 0.00 O ATOM 5 CB LYS A 1 -8.058 -2.005 -9.895 1.00 0.00 C ATOM 6 CG LYS A 1 -6.943 -2.326 -10.898 1.00 0.00 C ATOM 7 CD LYS A 1 -5.605 -1.807 -10.360 1.00 0.00 C ATOM 8 CE LYS A 1 -4.978 -2.873 -9.459 1.00 0.00 C ATOM 9 NZ LYS A 1 -4.415 -3.982 -10.281 1.00 0.00 N ATOM 0 H1 LYS A 1 -7.031 0.257 -11.052 1.00 0.00 H new ATOM 0 H2 LYS A 1 -8.193 1.327 -10.428 1.00 0.00 H new ATOM 0 H3 LYS A 1 -7.217 0.423 -9.372 1.00 0.00 H new ATOM 0 HA LYS A 1 -9.143 -0.753 -11.291 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -7.649 -1.937 -8.887 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -8.797 -2.806 -9.885 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -6.887 -3.402 -11.064 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -7.163 -1.866 -11.861 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -4.934 -1.571 -11.186 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -5.758 -0.884 -9.800 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -4.191 -2.427 -8.851 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -5.728 -3.265 -8.772 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -3.704 -4.499 -9.726 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -5.179 -4.632 -10.557 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -3.969 -3.590 -11.135 1.00 0.00 H new ATOM 25 N TYR A 2 -10.816 0.361 -9.728 1.00 0.00 N ATOM 26 CA TYR A 2 -11.936 0.708 -8.817 1.00 0.00 C ATOM 27 C TYR A 2 -13.094 -0.272 -8.972 1.00 0.00 C ATOM 28 O TYR A 2 -14.242 0.127 -9.027 1.00 0.00 O ATOM 29 CB TYR A 2 -12.436 2.106 -9.183 1.00 0.00 C ATOM 30 CG TYR A 2 -11.304 3.119 -9.004 1.00 0.00 C ATOM 31 CD1 TYR A 2 -10.989 3.603 -7.752 1.00 0.00 C ATOM 32 CD2 TYR A 2 -10.586 3.567 -10.094 1.00 0.00 C ATOM 33 CE1 TYR A 2 -9.972 4.523 -7.591 1.00 0.00 C ATOM 34 CE2 TYR A 2 -9.569 4.486 -9.934 1.00 0.00 C ATOM 35 CZ TYR A 2 -9.254 4.971 -8.682 1.00 0.00 C ATOM 36 OH TYR A 2 -8.237 5.890 -8.522 1.00 0.00 O ATOM 0 H TYR A 2 -10.894 0.727 -10.677 1.00 0.00 H new ATOM 0 HA TYR A 2 -11.578 0.667 -7.788 1.00 0.00 H new ATOM 0 HB2 TYR A 2 -12.789 2.119 -10.214 1.00 0.00 H new ATOM 0 HB3 TYR A 2 -13.283 2.377 -8.553 1.00 0.00 H new ATOM 0 HD1 TYR A 2 -11.542 3.260 -6.890 1.00 0.00 H new ATOM 0 HD2 TYR A 2 -10.822 3.195 -11.080 1.00 0.00 H new ATOM 0 HE1 TYR A 2 -9.736 4.895 -6.605 1.00 0.00 H new ATOM 0 HE2 TYR A 2 -9.015 4.828 -10.796 1.00 0.00 H new ATOM 0 HH TYR A 2 -7.839 6.092 -9.394 1.00 0.00 H new ATOM 46 N ILE A 3 -12.767 -1.536 -9.045 1.00 0.00 N ATOM 47 CA ILE A 3 -13.827 -2.569 -9.197 1.00 0.00 C ATOM 48 C ILE A 3 -14.012 -3.337 -7.891 1.00 0.00 C ATOM 49 O ILE A 3 -13.214 -4.193 -7.562 1.00 0.00 O ATOM 50 CB ILE A 3 -13.383 -3.546 -10.286 1.00 0.00 C ATOM 51 CG1 ILE A 3 -12.933 -2.770 -11.520 1.00 0.00 C ATOM 52 CG2 ILE A 3 -14.582 -4.425 -10.674 1.00 0.00 C ATOM 53 CD1 ILE A 3 -11.404 -2.720 -11.553 1.00 0.00 C ATOM 0 H ILE A 3 -11.813 -1.894 -9.006 1.00 0.00 H new ATOM 0 HA ILE A 3 -14.770 -2.090 -9.460 1.00 0.00 H new ATOM 0 HB ILE A 3 -12.560 -4.157 -9.916 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -13.313 -3.248 -12.423 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -13.341 -1.760 -11.498 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -14.281 -5.128 -11.451 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -14.927 -4.976 -9.799 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -15.389 -3.795 -11.048 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -11.077 -2.166 -12.433 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -11.037 -2.223 -10.655 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -11.008 -3.735 -11.595 1.00 0.00 H new ATOM 65 N CYS A 4 -15.060 -3.029 -7.163 1.00 0.00 N ATOM 66 CA CYS A 4 -15.272 -3.756 -5.884 1.00 0.00 C ATOM 67 C CYS A 4 -15.133 -5.254 -6.090 1.00 0.00 C ATOM 68 O CYS A 4 -15.913 -5.867 -6.790 1.00 0.00 O ATOM 69 CB CYS A 4 -16.678 -3.472 -5.336 1.00 0.00 C ATOM 70 SG CYS A 4 -17.219 -4.514 -3.960 1.00 0.00 S ATOM 0 H CYS A 4 -15.758 -2.323 -7.396 1.00 0.00 H new ATOM 0 HA CYS A 4 -14.518 -3.410 -5.177 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -16.718 -2.431 -5.015 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -17.393 -3.581 -6.151 1.00 0.00 H new ATOM 75 N GLU A 5 -14.141 -5.814 -5.468 1.00 0.00 N ATOM 76 CA GLU A 5 -13.917 -7.273 -5.605 1.00 0.00 C ATOM 77 C GLU A 5 -15.122 -8.077 -5.116 1.00 0.00 C ATOM 78 O GLU A 5 -15.273 -9.233 -5.460 1.00 0.00 O ATOM 79 CB GLU A 5 -12.695 -7.653 -4.756 1.00 0.00 C ATOM 80 CG GLU A 5 -11.438 -7.045 -5.382 1.00 0.00 C ATOM 81 CD GLU A 5 -10.662 -8.138 -6.119 1.00 0.00 C ATOM 82 OE1 GLU A 5 -10.256 -9.066 -5.439 1.00 0.00 O ATOM 83 OE2 GLU A 5 -10.515 -7.982 -7.320 1.00 0.00 O ATOM 0 H GLU A 5 -13.475 -5.324 -4.870 1.00 0.00 H new ATOM 0 HA GLU A 5 -13.760 -7.503 -6.659 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -12.819 -7.290 -3.736 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -12.600 -8.737 -4.700 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -11.711 -6.248 -6.073 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -10.813 -6.597 -4.609 1.00 0.00 H new ATOM 90 N GLU A 6 -15.957 -7.460 -4.323 1.00 0.00 N ATOM 91 CA GLU A 6 -17.140 -8.186 -3.816 1.00 0.00 C ATOM 92 C GLU A 6 -18.311 -8.089 -4.791 1.00 0.00 C ATOM 93 O GLU A 6 -18.705 -9.070 -5.389 1.00 0.00 O ATOM 94 CB GLU A 6 -17.554 -7.566 -2.473 1.00 0.00 C ATOM 95 CG GLU A 6 -18.406 -8.571 -1.694 1.00 0.00 C ATOM 96 CD GLU A 6 -18.704 -8.008 -0.303 1.00 0.00 C ATOM 97 OE1 GLU A 6 -17.842 -7.298 0.190 1.00 0.00 O ATOM 98 OE2 GLU A 6 -19.776 -8.320 0.189 1.00 0.00 O ATOM 0 H GLU A 6 -15.866 -6.493 -4.011 1.00 0.00 H new ATOM 0 HA GLU A 6 -16.881 -9.238 -3.698 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -16.670 -7.297 -1.896 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -18.117 -6.648 -2.641 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -19.336 -8.767 -2.227 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -17.881 -9.522 -1.609 1.00 0.00 H new ATOM 105 N CYS A 7 -18.848 -6.907 -4.932 1.00 0.00 N ATOM 106 CA CYS A 7 -19.993 -6.738 -5.864 1.00 0.00 C ATOM 107 C CYS A 7 -19.516 -6.700 -7.305 1.00 0.00 C ATOM 108 O CYS A 7 -20.021 -7.415 -8.149 1.00 0.00 O ATOM 109 CB CYS A 7 -20.686 -5.400 -5.568 1.00 0.00 C ATOM 110 SG CYS A 7 -20.981 -4.965 -3.856 1.00 0.00 S ATOM 0 H CYS A 7 -18.546 -6.062 -4.447 1.00 0.00 H new ATOM 0 HA CYS A 7 -20.673 -7.578 -5.725 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -20.086 -4.607 -6.015 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -21.647 -5.401 -6.082 1.00 0.00 H new ATOM 115 N GLY A 8 -18.548 -5.859 -7.553 1.00 0.00 N ATOM 116 CA GLY A 8 -18.004 -5.737 -8.933 1.00 0.00 C ATOM 117 C GLY A 8 -18.375 -4.372 -9.513 1.00 0.00 C ATOM 118 O GLY A 8 -18.266 -4.150 -10.703 1.00 0.00 O ATOM 0 H GLY A 8 -18.112 -5.252 -6.859 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -16.920 -5.855 -8.919 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -18.403 -6.532 -9.563 1.00 0.00 H new ATOM 122 N ILE A 9 -18.810 -3.481 -8.655 1.00 0.00 N ATOM 123 CA ILE A 9 -19.190 -2.138 -9.141 1.00 0.00 C ATOM 124 C ILE A 9 -17.999 -1.457 -9.811 1.00 0.00 C ATOM 125 O ILE A 9 -16.936 -1.359 -9.238 1.00 0.00 O ATOM 126 CB ILE A 9 -19.667 -1.296 -7.946 1.00 0.00 C ATOM 127 CG1 ILE A 9 -20.518 -0.133 -8.452 1.00 0.00 C ATOM 128 CG2 ILE A 9 -18.444 -0.728 -7.195 1.00 0.00 C ATOM 129 CD1 ILE A 9 -21.087 0.641 -7.262 1.00 0.00 C ATOM 0 H ILE A 9 -18.914 -3.632 -7.652 1.00 0.00 H new ATOM 0 HA ILE A 9 -19.990 -2.231 -9.875 1.00 0.00 H new ATOM 0 HB ILE A 9 -20.255 -1.923 -7.276 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -19.915 0.528 -9.074 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -21.329 -0.507 -9.077 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -18.782 -0.131 -6.348 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -17.824 -1.549 -6.836 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -17.861 -0.102 -7.870 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -21.694 1.471 -7.624 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -21.704 -0.023 -6.657 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -20.269 1.028 -6.655 1.00 0.00 H new ATOM 141 N ARG A 10 -18.199 -1.004 -11.022 1.00 0.00 N ATOM 142 CA ARG A 10 -17.085 -0.327 -11.745 1.00 0.00 C ATOM 143 C ARG A 10 -17.234 1.190 -11.696 1.00 0.00 C ATOM 144 O ARG A 10 -18.083 1.752 -12.359 1.00 0.00 O ATOM 145 CB ARG A 10 -17.125 -0.783 -13.215 1.00 0.00 C ATOM 146 CG ARG A 10 -15.818 -0.391 -13.912 1.00 0.00 C ATOM 147 CD ARG A 10 -15.709 -1.156 -15.233 1.00 0.00 C ATOM 148 NE ARG A 10 -14.898 -0.356 -16.193 1.00 0.00 N ATOM 149 CZ ARG A 10 -13.753 -0.824 -16.610 1.00 0.00 C ATOM 150 NH1 ARG A 10 -13.001 -1.487 -15.774 1.00 0.00 N ATOM 151 NH2 ARG A 10 -13.398 -0.614 -17.848 1.00 0.00 N ATOM 0 H ARG A 10 -19.077 -1.073 -11.536 1.00 0.00 H new ATOM 0 HA ARG A 10 -16.140 -0.592 -11.270 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -17.267 -1.862 -13.267 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -17.972 -0.325 -13.725 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -15.797 0.683 -14.096 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -14.966 -0.621 -13.272 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -15.245 -2.128 -15.067 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -16.702 -1.342 -15.643 1.00 0.00 H new ATOM 0 HE ARG A 10 -15.234 0.549 -16.521 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -13.311 -1.632 -14.813 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -12.103 -1.860 -16.082 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -14.012 -0.091 -18.473 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -12.507 -0.972 -18.191 1.00 0.00 H new HETATM 165 N ABA A 11 -16.396 1.823 -10.903 1.00 0.00 N HETATM 166 CA ABA A 11 -16.461 3.311 -10.786 1.00 0.00 C HETATM 167 C ABA A 11 -15.114 3.932 -11.142 1.00 0.00 C HETATM 168 O ABA A 11 -14.202 3.945 -10.342 1.00 0.00 O HETATM 169 CB ABA A 11 -16.801 3.678 -9.335 1.00 0.00 C HETATM 170 CG ABA A 11 -18.099 2.980 -8.917 1.00 0.00 C HETATM 0 HG3 ABA A 11 -17.973 1.900 -8.997 1.00 0.00 H new HETATM 0 HG2 ABA A 11 -18.911 3.300 -9.570 1.00 0.00 H new HETATM 0 HG1 ABA A 11 -18.338 3.243 -7.886 1.00 0.00 H new HETATM 0 HB3 ABA A 11 -16.910 4.758 -9.239 1.00 0.00 H new HETATM 0 HB2 ABA A 11 -15.987 3.380 -8.674 1.00 0.00 H new HETATM 0 HA ABA A 11 -17.222 3.688 -11.470 1.00 0.00 H new ATOM 178 N LYS A 12 -15.023 4.450 -12.334 1.00 0.00 N ATOM 179 CA LYS A 12 -13.751 5.075 -12.772 1.00 0.00 C ATOM 180 C LYS A 12 -13.343 6.264 -11.895 1.00 0.00 C ATOM 181 O LYS A 12 -12.433 6.989 -12.244 1.00 0.00 O ATOM 182 CB LYS A 12 -13.935 5.580 -14.211 1.00 0.00 C ATOM 183 CG LYS A 12 -14.187 4.383 -15.136 1.00 0.00 C ATOM 184 CD LYS A 12 -14.206 4.863 -16.597 1.00 0.00 C ATOM 185 CE LYS A 12 -12.813 5.368 -17.002 1.00 0.00 C ATOM 186 NZ LYS A 12 -12.515 5.000 -18.415 1.00 0.00 N ATOM 0 H LYS A 12 -15.776 4.466 -13.022 1.00 0.00 H new ATOM 0 HA LYS A 12 -12.967 4.322 -12.696 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -14.772 6.276 -14.261 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -13.048 6.125 -14.534 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -13.409 3.632 -14.998 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -15.136 3.908 -14.885 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -14.511 4.047 -17.253 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -14.940 5.660 -16.717 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -12.764 6.450 -16.884 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -12.058 4.940 -16.342 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -11.570 5.349 -18.673 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -12.542 3.965 -18.517 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -13.225 5.429 -19.042 1.00 0.00 H new ATOM 200 N LYS A 13 -14.019 6.450 -10.779 1.00 0.00 N ATOM 201 CA LYS A 13 -13.661 7.596 -9.888 1.00 0.00 C ATOM 202 C LYS A 13 -13.555 7.144 -8.407 1.00 0.00 C ATOM 203 O LYS A 13 -14.296 6.278 -7.981 1.00 0.00 O ATOM 204 CB LYS A 13 -14.779 8.645 -10.001 1.00 0.00 C ATOM 205 CG LYS A 13 -14.703 9.308 -11.381 1.00 0.00 C ATOM 206 CD LYS A 13 -15.809 10.360 -11.498 1.00 0.00 C ATOM 207 CE LYS A 13 -15.221 11.739 -11.200 1.00 0.00 C ATOM 208 NZ LYS A 13 -14.567 11.748 -9.861 1.00 0.00 N ATOM 0 H LYS A 13 -14.790 5.866 -10.455 1.00 0.00 H new ATOM 0 HA LYS A 13 -12.696 7.999 -10.194 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -15.752 8.174 -9.862 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -14.673 9.395 -9.217 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -13.727 9.773 -11.521 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -14.814 8.558 -12.164 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -16.240 10.343 -12.499 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -16.616 10.136 -10.800 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -14.495 12.005 -11.968 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -16.009 12.492 -11.232 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -14.308 12.723 -9.608 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -15.225 11.369 -9.151 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -13.711 11.159 -9.889 1.00 0.00 H new ATOM 222 N PRO A 14 -12.631 7.741 -7.635 1.00 0.00 N ATOM 223 CA PRO A 14 -12.463 7.375 -6.220 1.00 0.00 C ATOM 224 C PRO A 14 -13.721 7.671 -5.412 1.00 0.00 C ATOM 225 O PRO A 14 -14.392 6.765 -4.971 1.00 0.00 O ATOM 226 CB PRO A 14 -11.315 8.272 -5.710 1.00 0.00 C ATOM 227 CG PRO A 14 -10.953 9.258 -6.856 1.00 0.00 C ATOM 228 CD PRO A 14 -11.707 8.796 -8.109 1.00 0.00 C ATOM 0 HA PRO A 14 -12.259 6.309 -6.115 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -11.621 8.817 -4.817 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -10.450 7.669 -5.435 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -11.236 10.277 -6.591 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -9.878 9.262 -7.034 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -12.252 9.621 -8.568 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -11.020 8.410 -8.862 1.00 0.00 H new ATOM 236 N SER A 15 -14.006 8.942 -5.233 1.00 0.00 N ATOM 237 CA SER A 15 -15.216 9.339 -4.453 1.00 0.00 C ATOM 238 C SER A 15 -16.349 8.338 -4.633 1.00 0.00 C ATOM 239 O SER A 15 -17.004 7.958 -3.681 1.00 0.00 O ATOM 240 CB SER A 15 -15.685 10.712 -4.959 1.00 0.00 C ATOM 241 OG SER A 15 -15.852 10.528 -6.358 1.00 0.00 O ATOM 0 H SER A 15 -13.451 9.718 -5.595 1.00 0.00 H new ATOM 0 HA SER A 15 -14.955 9.371 -3.395 1.00 0.00 H new ATOM 0 HB2 SER A 15 -16.618 11.015 -4.483 1.00 0.00 H new ATOM 0 HB3 SER A 15 -14.950 11.488 -4.744 1.00 0.00 H new ATOM 0 HG SER A 15 -16.156 11.367 -6.764 1.00 0.00 H new ATOM 247 N MET A 16 -16.555 7.921 -5.849 1.00 0.00 N ATOM 248 CA MET A 16 -17.637 6.946 -6.102 1.00 0.00 C ATOM 249 C MET A 16 -17.287 5.594 -5.483 1.00 0.00 C ATOM 250 O MET A 16 -18.079 5.018 -4.765 1.00 0.00 O ATOM 251 CB MET A 16 -17.798 6.785 -7.614 1.00 0.00 C ATOM 252 CG MET A 16 -18.552 7.995 -8.168 1.00 0.00 C ATOM 253 SD MET A 16 -20.256 8.240 -7.610 1.00 0.00 S ATOM 254 CE MET A 16 -21.001 8.454 -9.245 1.00 0.00 C ATOM 0 H MET A 16 -16.024 8.213 -6.669 1.00 0.00 H new ATOM 0 HA MET A 16 -18.564 7.304 -5.655 1.00 0.00 H new ATOM 0 HB2 MET A 16 -16.821 6.701 -8.089 1.00 0.00 H new ATOM 0 HB3 MET A 16 -18.342 5.868 -7.839 1.00 0.00 H new ATOM 0 HG2 MET A 16 -17.983 8.890 -7.917 1.00 0.00 H new ATOM 0 HG3 MET A 16 -18.561 7.917 -9.255 1.00 0.00 H new ATOM 0 HE1 MET A 16 -22.073 8.622 -9.137 1.00 0.00 H new ATOM 0 HE2 MET A 16 -20.547 9.311 -9.742 1.00 0.00 H new ATOM 0 HE3 MET A 16 -20.832 7.558 -9.842 1.00 0.00 H new ATOM 264 N LEU A 17 -16.102 5.106 -5.772 1.00 0.00 N ATOM 265 CA LEU A 17 -15.707 3.797 -5.197 1.00 0.00 C ATOM 266 C LEU A 17 -15.457 3.968 -3.698 1.00 0.00 C ATOM 267 O LEU A 17 -16.096 3.330 -2.885 1.00 0.00 O ATOM 268 CB LEU A 17 -14.404 3.325 -5.885 1.00 0.00 C ATOM 269 CG LEU A 17 -14.191 1.786 -5.717 1.00 0.00 C ATOM 270 CD1 LEU A 17 -14.290 1.383 -4.241 1.00 0.00 C ATOM 271 CD2 LEU A 17 -15.235 0.994 -6.531 1.00 0.00 C ATOM 0 H LEU A 17 -15.409 5.554 -6.371 1.00 0.00 H new ATOM 0 HA LEU A 17 -16.496 3.062 -5.355 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -14.441 3.574 -6.945 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -13.554 3.859 -5.461 1.00 0.00 H new ATOM 0 HG LEU A 17 -13.194 1.549 -6.089 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -14.139 0.308 -4.147 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -13.526 1.909 -3.668 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -15.276 1.646 -3.857 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -15.066 -0.075 -6.398 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -16.236 1.249 -6.184 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -15.141 1.247 -7.587 1.00 0.00 H new ATOM 283 N LYS A 18 -14.524 4.841 -3.371 1.00 0.00 N ATOM 284 CA LYS A 18 -14.198 5.090 -1.935 1.00 0.00 C ATOM 285 C LYS A 18 -15.456 5.036 -1.073 1.00 0.00 C ATOM 286 O LYS A 18 -15.446 4.504 0.022 1.00 0.00 O ATOM 287 CB LYS A 18 -13.564 6.491 -1.814 1.00 0.00 C ATOM 288 CG LYS A 18 -13.740 7.005 -0.367 1.00 0.00 C ATOM 289 CD LYS A 18 -12.733 8.135 -0.060 1.00 0.00 C ATOM 290 CE LYS A 18 -13.352 9.481 -0.441 1.00 0.00 C ATOM 291 NZ LYS A 18 -14.113 10.049 0.708 1.00 0.00 N ATOM 0 H LYS A 18 -13.980 5.387 -4.039 1.00 0.00 H new ATOM 0 HA LYS A 18 -13.509 4.320 -1.588 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -12.506 6.448 -2.071 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -14.035 7.178 -2.517 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -14.757 7.371 -0.227 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -13.597 6.184 0.335 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -12.473 8.128 0.998 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -11.809 7.976 -0.617 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -12.569 10.175 -0.745 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -14.015 9.354 -1.297 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -14.527 10.963 0.433 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -14.873 9.393 0.980 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -13.471 10.189 1.514 1.00 0.00 H new ATOM 305 N LYS A 19 -16.516 5.596 -1.572 1.00 0.00 N ATOM 306 CA LYS A 19 -17.762 5.578 -0.797 1.00 0.00 C ATOM 307 C LYS A 19 -18.387 4.191 -0.859 1.00 0.00 C ATOM 308 O LYS A 19 -18.814 3.647 0.141 1.00 0.00 O ATOM 309 CB LYS A 19 -18.735 6.597 -1.412 1.00 0.00 C ATOM 310 CG LYS A 19 -18.345 8.007 -0.956 1.00 0.00 C ATOM 311 CD LYS A 19 -19.398 9.004 -1.448 1.00 0.00 C ATOM 312 CE LYS A 19 -18.970 10.421 -1.059 1.00 0.00 C ATOM 313 NZ LYS A 19 -18.885 11.292 -2.267 1.00 0.00 N ATOM 0 H LYS A 19 -16.566 6.061 -2.478 1.00 0.00 H new ATOM 0 HA LYS A 19 -17.554 5.831 0.243 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -18.707 6.533 -2.500 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -19.757 6.373 -1.106 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -18.272 8.044 0.131 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -17.364 8.272 -1.350 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -19.510 8.929 -2.530 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -20.369 8.771 -1.010 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -19.684 10.841 -0.350 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -18.003 10.390 -0.557 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -18.593 12.250 -1.985 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -18.187 10.899 -2.930 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -19.815 11.336 -2.730 1.00 0.00 H new ATOM 327 N HIS A 20 -18.397 3.628 -2.040 1.00 0.00 N ATOM 328 CA HIS A 20 -18.983 2.281 -2.200 1.00 0.00 C ATOM 329 C HIS A 20 -18.300 1.289 -1.276 1.00 0.00 C ATOM 330 O HIS A 20 -18.944 0.621 -0.489 1.00 0.00 O ATOM 331 CB HIS A 20 -18.762 1.822 -3.646 1.00 0.00 C ATOM 332 CG HIS A 20 -19.246 0.392 -3.790 1.00 0.00 C ATOM 333 ND1 HIS A 20 -20.277 0.014 -4.440 1.00 0.00 N ATOM 334 CD2 HIS A 20 -18.706 -0.755 -3.258 1.00 0.00 C ATOM 335 CE1 HIS A 20 -20.425 -1.254 -4.357 1.00 0.00 C ATOM 336 NE2 HIS A 20 -19.472 -1.781 -3.624 1.00 0.00 N ATOM 0 H HIS A 20 -18.024 4.047 -2.892 1.00 0.00 H new ATOM 0 HA HIS A 20 -20.045 2.325 -1.958 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -19.301 2.473 -4.334 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -17.705 1.890 -3.905 1.00 0.00 H new ATOM 0 HD1 HIS A 20 -20.898 0.638 -4.955 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -17.816 -0.814 -2.649 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -21.222 -1.813 -4.825 1.00 0.00 H new ATOM 344 N ILE A 21 -17.000 1.206 -1.384 1.00 0.00 N ATOM 345 CA ILE A 21 -16.266 0.256 -0.512 1.00 0.00 C ATOM 346 C ILE A 21 -16.583 0.547 0.955 1.00 0.00 C ATOM 347 O ILE A 21 -16.678 -0.360 1.761 1.00 0.00 O ATOM 348 CB ILE A 21 -14.749 0.392 -0.780 1.00 0.00 C ATOM 349 CG1 ILE A 21 -13.950 -0.619 0.054 1.00 0.00 C ATOM 350 CG2 ILE A 21 -14.293 1.804 -0.410 1.00 0.00 C ATOM 351 CD1 ILE A 21 -13.741 -1.887 -0.772 1.00 0.00 C ATOM 0 H ILE A 21 -16.426 1.748 -2.030 1.00 0.00 H new ATOM 0 HA ILE A 21 -16.576 -0.765 -0.733 1.00 0.00 H new ATOM 0 HB ILE A 21 -14.570 0.197 -1.837 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -12.988 -0.194 0.342 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -14.484 -0.853 0.975 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -13.224 1.902 -0.598 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -14.836 2.531 -1.013 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -14.494 1.986 0.646 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -13.174 -2.612 -0.188 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -14.709 -2.312 -1.037 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -13.191 -1.643 -1.681 1.00 0.00 H new ATOM 363 N ARG A 22 -16.764 1.802 1.274 1.00 0.00 N ATOM 364 CA ARG A 22 -17.075 2.147 2.684 1.00 0.00 C ATOM 365 C ARG A 22 -18.493 1.730 3.042 1.00 0.00 C ATOM 366 O ARG A 22 -18.836 1.644 4.197 1.00 0.00 O ATOM 367 CB ARG A 22 -16.947 3.669 2.855 1.00 0.00 C ATOM 368 CG ARG A 22 -15.470 4.035 3.018 1.00 0.00 C ATOM 369 CD ARG A 22 -15.335 5.554 3.137 1.00 0.00 C ATOM 370 NE ARG A 22 -13.970 5.879 3.640 1.00 0.00 N ATOM 371 CZ ARG A 22 -13.535 7.107 3.566 1.00 0.00 C ATOM 372 NH1 ARG A 22 -14.273 8.003 2.972 1.00 0.00 N ATOM 373 NH2 ARG A 22 -12.374 7.395 4.089 1.00 0.00 N ATOM 0 H ARG A 22 -16.710 2.589 0.627 1.00 0.00 H new ATOM 0 HA ARG A 22 -16.380 1.622 3.339 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -17.367 4.181 1.989 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -17.514 3.998 3.726 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -15.060 3.551 3.904 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -14.898 3.673 2.164 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -15.502 6.024 2.168 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -16.091 5.948 3.817 1.00 0.00 H new ATOM 0 HE ARG A 22 -13.381 5.148 4.039 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -15.175 7.739 2.574 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -13.949 8.968 2.905 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -11.825 6.666 4.545 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -12.016 8.349 4.042 1.00 0.00 H new ATOM 387 N THR A 23 -19.297 1.470 2.051 1.00 0.00 N ATOM 388 CA THR A 23 -20.690 1.061 2.352 1.00 0.00 C ATOM 389 C THR A 23 -20.740 -0.363 2.902 1.00 0.00 C ATOM 390 O THR A 23 -21.661 -0.719 3.608 1.00 0.00 O ATOM 391 CB THR A 23 -21.517 1.125 1.061 1.00 0.00 C ATOM 392 OG1 THR A 23 -21.347 2.442 0.576 1.00 0.00 O ATOM 393 CG2 THR A 23 -23.027 1.016 1.363 1.00 0.00 C ATOM 0 H THR A 23 -19.053 1.522 1.062 1.00 0.00 H new ATOM 0 HA THR A 23 -21.095 1.737 3.105 1.00 0.00 H new ATOM 0 HB THR A 23 -21.207 0.328 0.386 1.00 0.00 H new ATOM 0 HG1 THR A 23 -20.473 2.520 0.139 1.00 0.00 H new ATOM 0 HG21 THR A 23 -23.589 1.064 0.430 1.00 0.00 H new ATOM 0 HG22 THR A 23 -23.231 0.068 1.861 1.00 0.00 H new ATOM 0 HG23 THR A 23 -23.329 1.839 2.011 1.00 0.00 H new ATOM 401 N HIS A 24 -19.752 -1.158 2.574 1.00 0.00 N ATOM 402 CA HIS A 24 -19.759 -2.553 3.087 1.00 0.00 C ATOM 403 C HIS A 24 -19.504 -2.557 4.588 1.00 0.00 C ATOM 404 O HIS A 24 -19.332 -3.599 5.189 1.00 0.00 O ATOM 405 CB HIS A 24 -18.633 -3.347 2.401 1.00 0.00 C ATOM 406 CG HIS A 24 -19.073 -3.775 0.997 1.00 0.00 C ATOM 407 ND1 HIS A 24 -19.858 -4.753 0.723 1.00 0.00 N ATOM 408 CD2 HIS A 24 -18.715 -3.248 -0.232 1.00 0.00 C ATOM 409 CE1 HIS A 24 -20.009 -4.871 -0.546 1.00 0.00 C ATOM 410 NE2 HIS A 24 -19.320 -3.961 -1.177 1.00 0.00 N ATOM 0 H HIS A 24 -18.958 -0.905 1.985 1.00 0.00 H new ATOM 0 HA HIS A 24 -20.729 -3.004 2.878 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -17.732 -2.736 2.338 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -18.382 -4.225 2.996 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -20.301 -5.354 1.418 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -18.059 -2.405 -0.395 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -20.622 -5.620 -1.025 1.00 0.00 H new ATOM 418 N THR A 25 -19.483 -1.384 5.168 1.00 0.00 N ATOM 419 CA THR A 25 -19.243 -1.293 6.618 1.00 0.00 C ATOM 420 C THR A 25 -20.562 -1.192 7.365 1.00 0.00 C ATOM 421 O THR A 25 -21.351 -2.115 7.381 1.00 0.00 O ATOM 422 CB THR A 25 -18.439 -0.013 6.866 1.00 0.00 C ATOM 423 OG1 THR A 25 -19.243 1.027 6.377 1.00 0.00 O ATOM 424 CG2 THR A 25 -17.179 0.026 5.989 1.00 0.00 C ATOM 0 H THR A 25 -19.623 -0.493 4.691 1.00 0.00 H new ATOM 0 HA THR A 25 -18.710 -2.178 6.967 1.00 0.00 H new ATOM 0 HB THR A 25 -18.169 0.054 7.920 1.00 0.00 H new ATOM 0 HG1 THR A 25 -18.870 1.360 5.534 1.00 0.00 H new ATOM 0 HG21 THR A 25 -16.627 0.945 6.185 1.00 0.00 H new ATOM 0 HG22 THR A 25 -16.548 -0.832 6.220 1.00 0.00 H new ATOM 0 HG23 THR A 25 -17.466 -0.007 4.938 1.00 0.00 H new ATOM 432 N ASP A 26 -20.768 -0.067 7.970 1.00 0.00 N ATOM 433 CA ASP A 26 -22.016 0.151 8.726 1.00 0.00 C ATOM 434 C ASP A 26 -22.368 1.618 8.654 1.00 0.00 C ATOM 435 O ASP A 26 -22.955 2.178 9.557 1.00 0.00 O ATOM 436 CB ASP A 26 -21.786 -0.246 10.192 1.00 0.00 C ATOM 437 CG ASP A 26 -21.820 -1.771 10.315 1.00 0.00 C ATOM 438 OD1 ASP A 26 -22.733 -2.340 9.739 1.00 0.00 O ATOM 439 OD2 ASP A 26 -20.932 -2.280 10.979 1.00 0.00 O ATOM 0 H ASP A 26 -20.118 0.719 7.973 1.00 0.00 H new ATOM 0 HA ASP A 26 -22.825 -0.448 8.308 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -20.826 0.137 10.538 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -22.553 0.199 10.826 1.00 0.00 H new ATOM 444 N VAL A 27 -21.991 2.204 7.558 1.00 0.00 N ATOM 445 CA VAL A 27 -22.268 3.643 7.355 1.00 0.00 C ATOM 446 C VAL A 27 -23.590 3.868 6.611 1.00 0.00 C ATOM 447 O VAL A 27 -23.653 4.624 5.668 1.00 0.00 O ATOM 448 CB VAL A 27 -21.100 4.228 6.538 1.00 0.00 C ATOM 449 CG1 VAL A 27 -20.952 3.453 5.223 1.00 0.00 C ATOM 450 CG2 VAL A 27 -21.366 5.710 6.242 1.00 0.00 C ATOM 0 H VAL A 27 -21.500 1.744 6.791 1.00 0.00 H new ATOM 0 HA VAL A 27 -22.360 4.135 8.323 1.00 0.00 H new ATOM 0 HB VAL A 27 -20.178 4.139 7.112 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -20.125 3.869 4.647 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -20.752 2.404 5.440 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -21.873 3.535 4.647 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -20.538 6.120 5.664 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -22.290 5.807 5.671 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -21.460 6.257 7.180 1.00 0.00 H new ATOM 460 N ARG A 28 -24.618 3.191 7.059 1.00 0.00 N ATOM 461 CA ARG A 28 -25.956 3.335 6.415 1.00 0.00 C ATOM 462 C ARG A 28 -26.965 3.958 7.410 1.00 0.00 C ATOM 463 O ARG A 28 -27.629 3.242 8.130 1.00 0.00 O ATOM 464 CB ARG A 28 -26.468 1.930 6.055 1.00 0.00 C ATOM 465 CG ARG A 28 -25.696 1.392 4.855 1.00 0.00 C ATOM 466 CD ARG A 28 -26.056 -0.083 4.649 1.00 0.00 C ATOM 467 NE ARG A 28 -25.090 -0.930 5.404 1.00 0.00 N ATOM 468 CZ ARG A 28 -25.202 -2.230 5.349 1.00 0.00 C ATOM 469 NH1 ARG A 28 -24.839 -2.850 4.259 1.00 0.00 N ATOM 470 NH2 ARG A 28 -25.673 -2.867 6.387 1.00 0.00 N ATOM 0 H ARG A 28 -24.586 2.543 7.846 1.00 0.00 H new ATOM 0 HA ARG A 28 -25.864 3.971 5.535 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -26.348 1.260 6.906 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -27.533 1.968 5.827 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -25.940 1.967 3.962 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -24.624 1.498 5.019 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -27.072 -0.274 4.993 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -26.026 -0.333 3.588 1.00 0.00 H new ATOM 0 HE ARG A 28 -24.350 -0.499 5.958 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -24.475 -2.319 3.468 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -24.920 -3.865 4.199 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -25.946 -2.349 7.222 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -25.768 -3.882 6.363 1.00 0.00 H new ATOM 484 N PRO A 29 -27.053 5.287 7.455 1.00 0.00 N ATOM 485 CA PRO A 29 -27.985 5.956 8.374 1.00 0.00 C ATOM 486 C PRO A 29 -29.448 5.687 8.009 1.00 0.00 C ATOM 487 O PRO A 29 -30.255 5.391 8.864 1.00 0.00 O ATOM 488 CB PRO A 29 -27.684 7.461 8.220 1.00 0.00 C ATOM 489 CG PRO A 29 -26.553 7.606 7.161 1.00 0.00 C ATOM 490 CD PRO A 29 -26.226 6.199 6.642 1.00 0.00 C ATOM 0 HA PRO A 29 -27.852 5.591 9.393 1.00 0.00 H new ATOM 0 HB2 PRO A 29 -28.577 8.000 7.904 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -27.374 7.889 9.173 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -26.873 8.252 6.343 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -25.670 8.067 7.604 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -26.462 6.105 5.582 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -25.165 5.974 6.754 1.00 0.00 H new ATOM 498 N TYR A 30 -29.763 5.800 6.749 1.00 0.00 N ATOM 499 CA TYR A 30 -31.168 5.556 6.326 1.00 0.00 C ATOM 500 C TYR A 30 -31.689 4.225 6.881 1.00 0.00 C ATOM 501 O TYR A 30 -31.583 3.199 6.243 1.00 0.00 O ATOM 502 CB TYR A 30 -31.203 5.511 4.789 1.00 0.00 C ATOM 503 CG TYR A 30 -30.780 6.877 4.234 1.00 0.00 C ATOM 504 CD1 TYR A 30 -31.570 7.991 4.435 1.00 0.00 C ATOM 505 CD2 TYR A 30 -29.597 7.017 3.532 1.00 0.00 C ATOM 506 CE1 TYR A 30 -31.184 9.222 3.946 1.00 0.00 C ATOM 507 CE2 TYR A 30 -29.213 8.249 3.044 1.00 0.00 C ATOM 508 CZ TYR A 30 -30.003 9.361 3.247 1.00 0.00 C ATOM 509 OH TYR A 30 -29.616 10.595 2.764 1.00 0.00 O ATOM 0 H TYR A 30 -29.115 6.048 6.001 1.00 0.00 H new ATOM 0 HA TYR A 30 -31.802 6.355 6.711 1.00 0.00 H new ATOM 0 HB2 TYR A 30 -30.534 4.733 4.421 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -32.206 5.259 4.443 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -32.498 7.898 4.980 1.00 0.00 H new ATOM 0 HD2 TYR A 30 -28.968 6.155 3.364 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -31.812 10.085 4.112 1.00 0.00 H new ATOM 0 HE2 TYR A 30 -28.286 8.343 2.498 1.00 0.00 H new ATOM 0 HH TYR A 30 -28.758 10.509 2.298 1.00 0.00 H new ATOM 519 N HIS A 31 -32.253 4.278 8.066 1.00 0.00 N ATOM 520 CA HIS A 31 -32.793 3.032 8.692 1.00 0.00 C ATOM 521 C HIS A 31 -34.302 2.909 8.470 1.00 0.00 C ATOM 522 O HIS A 31 -35.022 3.883 8.572 1.00 0.00 O ATOM 523 CB HIS A 31 -32.547 3.114 10.211 1.00 0.00 C ATOM 524 CG HIS A 31 -31.121 2.667 10.542 1.00 0.00 C ATOM 525 ND1 HIS A 31 -30.724 1.477 10.554 1.00 0.00 N ATOM 526 CD2 HIS A 31 -30.020 3.421 10.906 1.00 0.00 C ATOM 527 CE1 HIS A 31 -29.498 1.402 10.885 1.00 0.00 C ATOM 528 NE2 HIS A 31 -28.966 2.597 11.127 1.00 0.00 N ATOM 0 H HIS A 31 -32.361 5.126 8.622 1.00 0.00 H new ATOM 0 HA HIS A 31 -32.297 2.172 8.242 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -32.705 4.135 10.557 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -33.264 2.484 10.737 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -30.003 4.497 10.999 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -28.951 0.474 10.961 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -28.014 2.832 11.406 1.00 0.00 H new ATOM 536 N CYS A 32 -34.760 1.715 8.168 1.00 0.00 N ATOM 537 CA CYS A 32 -36.218 1.538 7.944 1.00 0.00 C ATOM 538 C CYS A 32 -36.985 1.814 9.234 1.00 0.00 C ATOM 539 O CYS A 32 -36.423 1.769 10.311 1.00 0.00 O ATOM 540 CB CYS A 32 -36.489 0.081 7.522 1.00 0.00 C ATOM 541 SG CYS A 32 -38.180 -0.544 7.773 1.00 0.00 S ATOM 0 H CYS A 32 -34.192 0.873 8.070 1.00 0.00 H new ATOM 0 HA CYS A 32 -36.543 2.231 7.168 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -36.244 -0.018 6.465 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -35.803 -0.565 8.070 1.00 0.00 H new ATOM 546 N THR A 33 -38.251 2.095 9.104 1.00 0.00 N ATOM 547 CA THR A 33 -39.059 2.373 10.318 1.00 0.00 C ATOM 548 C THR A 33 -39.610 1.075 10.897 1.00 0.00 C ATOM 549 O THR A 33 -40.528 1.083 11.693 1.00 0.00 O ATOM 550 CB THR A 33 -40.228 3.280 9.930 1.00 0.00 C ATOM 551 OG1 THR A 33 -39.638 4.510 9.553 1.00 0.00 O ATOM 552 CG2 THR A 33 -41.084 3.622 11.157 1.00 0.00 C ATOM 0 H THR A 33 -38.755 2.143 8.219 1.00 0.00 H new ATOM 0 HA THR A 33 -38.430 2.855 11.066 1.00 0.00 H new ATOM 0 HB THR A 33 -40.834 2.795 9.165 1.00 0.00 H new ATOM 0 HG1 THR A 33 -40.339 5.142 9.289 1.00 0.00 H new ATOM 0 HG21 THR A 33 -41.909 4.268 10.856 1.00 0.00 H new ATOM 0 HG22 THR A 33 -41.481 2.704 11.591 1.00 0.00 H new ATOM 0 HG23 THR A 33 -40.471 4.137 11.896 1.00 0.00 H new ATOM 560 N TYR A 34 -39.034 -0.019 10.481 1.00 0.00 N ATOM 561 CA TYR A 34 -39.499 -1.336 10.984 1.00 0.00 C ATOM 562 C TYR A 34 -38.333 -2.315 11.068 1.00 0.00 C ATOM 563 O TYR A 34 -37.987 -2.790 12.131 1.00 0.00 O ATOM 564 CB TYR A 34 -40.535 -1.898 9.997 1.00 0.00 C ATOM 565 CG TYR A 34 -41.743 -0.960 9.924 1.00 0.00 C ATOM 566 CD1 TYR A 34 -41.721 0.152 9.107 1.00 0.00 C ATOM 567 CD2 TYR A 34 -42.880 -1.224 10.660 1.00 0.00 C ATOM 568 CE1 TYR A 34 -42.818 0.987 9.027 1.00 0.00 C ATOM 569 CE2 TYR A 34 -43.977 -0.390 10.581 1.00 0.00 C ATOM 570 CZ TYR A 34 -43.954 0.721 9.764 1.00 0.00 C ATOM 571 OH TYR A 34 -45.052 1.555 9.685 1.00 0.00 O ATOM 0 H TYR A 34 -38.262 -0.055 9.815 1.00 0.00 H new ATOM 0 HA TYR A 34 -39.932 -1.207 11.976 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -40.088 -2.008 9.009 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -40.853 -2.891 10.315 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -40.838 0.371 8.525 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -42.912 -2.091 11.303 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -42.787 1.854 8.384 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -44.860 -0.609 11.163 1.00 0.00 H new ATOM 0 HH TYR A 34 -45.762 1.217 10.269 1.00 0.00 H new ATOM 581 N CYS A 35 -37.753 -2.596 9.935 1.00 0.00 N ATOM 582 CA CYS A 35 -36.607 -3.540 9.905 1.00 0.00 C ATOM 583 C CYS A 35 -35.352 -2.903 10.474 1.00 0.00 C ATOM 584 O CYS A 35 -35.298 -1.709 10.694 1.00 0.00 O ATOM 585 CB CYS A 35 -36.316 -3.904 8.443 1.00 0.00 C ATOM 586 SG CYS A 35 -37.705 -4.331 7.390 1.00 0.00 S ATOM 0 H CYS A 35 -38.024 -2.212 9.030 1.00 0.00 H new ATOM 0 HA CYS A 35 -36.868 -4.414 10.501 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -35.797 -3.062 7.986 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -35.623 -4.745 8.440 1.00 0.00 H new ATOM 591 N ASN A 36 -34.362 -3.721 10.700 1.00 0.00 N ATOM 592 CA ASN A 36 -33.092 -3.202 11.249 1.00 0.00 C ATOM 593 C ASN A 36 -32.110 -2.984 10.109 1.00 0.00 C ATOM 594 O ASN A 36 -30.935 -2.754 10.323 1.00 0.00 O ATOM 595 CB ASN A 36 -32.512 -4.245 12.215 1.00 0.00 C ATOM 596 CG ASN A 36 -31.568 -3.554 13.202 1.00 0.00 C ATOM 597 OD1 ASN A 36 -31.914 -2.568 13.822 1.00 0.00 O ATOM 598 ND2 ASN A 36 -30.369 -4.038 13.376 1.00 0.00 N ATOM 0 H ASN A 36 -34.384 -4.726 10.526 1.00 0.00 H new ATOM 0 HA ASN A 36 -33.266 -2.261 11.771 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -33.317 -4.745 12.754 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -31.975 -5.013 11.659 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -29.728 -3.589 14.030 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -30.073 -4.866 12.858 1.00 0.00 H new ATOM 605 N PHE A 37 -32.622 -3.066 8.908 1.00 0.00 N ATOM 606 CA PHE A 37 -31.759 -2.871 7.722 1.00 0.00 C ATOM 607 C PHE A 37 -31.640 -1.396 7.393 1.00 0.00 C ATOM 608 O PHE A 37 -32.479 -0.606 7.778 1.00 0.00 O ATOM 609 CB PHE A 37 -32.407 -3.593 6.531 1.00 0.00 C ATOM 610 CG PHE A 37 -31.325 -3.991 5.529 1.00 0.00 C ATOM 611 CD1 PHE A 37 -30.516 -5.089 5.766 1.00 0.00 C ATOM 612 CD2 PHE A 37 -31.142 -3.259 4.370 1.00 0.00 C ATOM 613 CE1 PHE A 37 -29.541 -5.447 4.857 1.00 0.00 C ATOM 614 CE2 PHE A 37 -30.167 -3.620 3.462 1.00 0.00 C ATOM 615 CZ PHE A 37 -29.367 -4.713 3.706 1.00 0.00 C ATOM 0 H PHE A 37 -33.603 -3.260 8.705 1.00 0.00 H new ATOM 0 HA PHE A 37 -30.765 -3.269 7.927 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -32.942 -4.478 6.875 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -33.140 -2.943 6.053 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -30.649 -5.669 6.667 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -31.766 -2.399 4.174 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -28.914 -6.305 5.049 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -30.032 -3.044 2.559 1.00 0.00 H new ATOM 0 HZ PHE A 37 -28.604 -4.994 2.995 1.00 0.00 H new ATOM 625 N SER A 38 -30.601 -1.045 6.690 1.00 0.00 N ATOM 626 CA SER A 38 -30.424 0.377 6.334 1.00 0.00 C ATOM 627 C SER A 38 -29.784 0.521 4.967 1.00 0.00 C ATOM 628 O SER A 38 -29.356 -0.450 4.373 1.00 0.00 O ATOM 629 CB SER A 38 -29.519 1.026 7.379 1.00 0.00 C ATOM 630 OG SER A 38 -29.496 2.395 7.008 1.00 0.00 O ATOM 0 H SER A 38 -29.876 -1.678 6.352 1.00 0.00 H new ATOM 0 HA SER A 38 -31.401 0.861 6.308 1.00 0.00 H new ATOM 0 HB2 SER A 38 -29.912 0.892 8.387 1.00 0.00 H new ATOM 0 HB3 SER A 38 -28.519 0.592 7.367 1.00 0.00 H new ATOM 0 HG SER A 38 -29.031 2.913 7.698 1.00 0.00 H new ATOM 636 N PHE A 39 -29.731 1.736 4.496 1.00 0.00 N ATOM 637 CA PHE A 39 -29.130 1.990 3.172 1.00 0.00 C ATOM 638 C PHE A 39 -28.203 3.200 3.221 1.00 0.00 C ATOM 639 O PHE A 39 -28.308 4.029 4.103 1.00 0.00 O ATOM 640 CB PHE A 39 -30.283 2.264 2.210 1.00 0.00 C ATOM 641 CG PHE A 39 -31.393 1.250 2.495 1.00 0.00 C ATOM 642 CD1 PHE A 39 -32.282 1.460 3.536 1.00 0.00 C ATOM 643 CD2 PHE A 39 -31.502 0.093 1.744 1.00 0.00 C ATOM 644 CE1 PHE A 39 -33.259 0.528 3.820 1.00 0.00 C ATOM 645 CE2 PHE A 39 -32.481 -0.838 2.029 1.00 0.00 C ATOM 646 CZ PHE A 39 -33.358 -0.618 3.068 1.00 0.00 C ATOM 0 H PHE A 39 -30.082 2.563 4.979 1.00 0.00 H new ATOM 0 HA PHE A 39 -28.537 1.133 2.852 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -30.654 3.281 2.341 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -29.945 2.178 1.177 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -32.210 2.359 4.130 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -30.816 -0.083 0.929 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -33.947 0.699 4.635 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -32.559 -1.738 1.438 1.00 0.00 H new ATOM 0 HZ PHE A 39 -34.124 -1.346 3.292 1.00 0.00 H new ATOM 656 N LYS A 40 -27.310 3.273 2.279 1.00 0.00 N ATOM 657 CA LYS A 40 -26.365 4.416 2.248 1.00 0.00 C ATOM 658 C LYS A 40 -26.979 5.603 1.516 1.00 0.00 C ATOM 659 O LYS A 40 -26.505 6.717 1.632 1.00 0.00 O ATOM 660 CB LYS A 40 -25.104 3.946 1.497 1.00 0.00 C ATOM 661 CG LYS A 40 -24.132 5.117 1.276 1.00 0.00 C ATOM 662 CD LYS A 40 -23.788 5.750 2.624 1.00 0.00 C ATOM 663 CE LYS A 40 -22.455 6.494 2.503 1.00 0.00 C ATOM 664 NZ LYS A 40 -22.426 7.318 1.262 1.00 0.00 N ATOM 0 H LYS A 40 -27.194 2.591 1.530 1.00 0.00 H new ATOM 0 HA LYS A 40 -26.127 4.734 3.263 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -24.609 3.159 2.066 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -25.387 3.516 0.536 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -23.225 4.764 0.785 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -24.583 5.859 0.617 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -24.576 6.438 2.928 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -23.721 4.982 3.394 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -22.308 7.133 3.374 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -21.633 5.779 2.490 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -21.676 8.034 1.338 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -22.238 6.705 0.443 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -23.344 7.790 1.137 1.00 0.00 H new ATOM 678 N THR A 41 -28.031 5.344 0.783 1.00 0.00 N ATOM 679 CA THR A 41 -28.692 6.444 0.032 1.00 0.00 C ATOM 680 C THR A 41 -30.194 6.451 0.256 1.00 0.00 C ATOM 681 O THR A 41 -30.782 5.446 0.604 1.00 0.00 O ATOM 682 CB THR A 41 -28.424 6.228 -1.455 1.00 0.00 C ATOM 683 OG1 THR A 41 -29.319 5.206 -1.850 1.00 0.00 O ATOM 684 CG2 THR A 41 -27.026 5.626 -1.672 1.00 0.00 C ATOM 0 H THR A 41 -28.456 4.423 0.674 1.00 0.00 H new ATOM 0 HA THR A 41 -28.292 7.396 0.381 1.00 0.00 H new ATOM 0 HB THR A 41 -28.522 7.171 -1.992 1.00 0.00 H new ATOM 0 HG1 THR A 41 -29.200 5.017 -2.804 1.00 0.00 H new ATOM 0 HG21 THR A 41 -26.854 5.480 -2.738 1.00 0.00 H new ATOM 0 HG22 THR A 41 -26.272 6.304 -1.273 1.00 0.00 H new ATOM 0 HG23 THR A 41 -26.959 4.667 -1.159 1.00 0.00 H new ATOM 692 N LYS A 42 -30.785 7.593 0.049 1.00 0.00 N ATOM 693 CA LYS A 42 -32.239 7.705 0.239 1.00 0.00 C ATOM 694 C LYS A 42 -32.972 6.972 -0.876 1.00 0.00 C ATOM 695 O LYS A 42 -34.119 6.599 -0.733 1.00 0.00 O ATOM 696 CB LYS A 42 -32.616 9.193 0.196 1.00 0.00 C ATOM 697 CG LYS A 42 -34.052 9.370 0.705 1.00 0.00 C ATOM 698 CD LYS A 42 -34.021 9.898 2.141 1.00 0.00 C ATOM 699 CE LYS A 42 -35.457 10.107 2.626 1.00 0.00 C ATOM 700 NZ LYS A 42 -36.065 11.290 1.954 1.00 0.00 N ATOM 0 H LYS A 42 -30.315 8.450 -0.244 1.00 0.00 H new ATOM 0 HA LYS A 42 -32.520 7.263 1.195 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -31.927 9.772 0.811 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -32.530 9.572 -0.822 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -34.594 10.064 0.062 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -34.583 8.419 0.667 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -33.503 9.192 2.791 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -33.468 10.836 2.185 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -36.051 9.217 2.418 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -35.466 10.250 3.707 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -36.936 11.563 2.453 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -35.392 12.083 1.971 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -36.292 11.050 0.968 1.00 0.00 H new ATOM 714 N GLY A 43 -32.290 6.774 -1.972 1.00 0.00 N ATOM 715 CA GLY A 43 -32.932 6.064 -3.111 1.00 0.00 C ATOM 716 C GLY A 43 -33.444 4.699 -2.654 1.00 0.00 C ATOM 717 O GLY A 43 -34.632 4.495 -2.505 1.00 0.00 O ATOM 0 H GLY A 43 -31.326 7.070 -2.126 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -33.757 6.659 -3.502 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -32.216 5.940 -3.923 1.00 0.00 H new ATOM 721 N ASN A 44 -32.533 3.789 -2.440 1.00 0.00 N ATOM 722 CA ASN A 44 -32.942 2.437 -1.994 1.00 0.00 C ATOM 723 C ASN A 44 -33.975 2.527 -0.878 1.00 0.00 C ATOM 724 O ASN A 44 -34.986 1.856 -0.911 1.00 0.00 O ATOM 725 CB ASN A 44 -31.701 1.708 -1.461 1.00 0.00 C ATOM 726 CG ASN A 44 -30.892 1.159 -2.638 1.00 0.00 C ATOM 727 OD1 ASN A 44 -31.187 1.554 -3.847 1.00 0.00 O flip ATOM 728 ND2 ASN A 44 -29.986 0.369 -2.469 1.00 0.00 N flip ATOM 0 H ASN A 44 -31.529 3.927 -2.555 1.00 0.00 H new ATOM 0 HA ASN A 44 -33.381 1.900 -2.835 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -31.089 2.391 -0.872 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -31.999 0.895 -0.799 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -29.751 0.057 -1.527 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -29.460 0.018 -3.269 1.00 0.00 H new ATOM 735 N LEU A 45 -33.701 3.355 0.092 1.00 0.00 N ATOM 736 CA LEU A 45 -34.657 3.499 1.217 1.00 0.00 C ATOM 737 C LEU A 45 -36.058 3.773 0.684 1.00 0.00 C ATOM 738 O LEU A 45 -37.012 3.128 1.072 1.00 0.00 O ATOM 739 CB LEU A 45 -34.187 4.690 2.088 1.00 0.00 C ATOM 740 CG LEU A 45 -35.192 4.983 3.242 1.00 0.00 C ATOM 741 CD1 LEU A 45 -36.451 5.720 2.710 1.00 0.00 C ATOM 742 CD2 LEU A 45 -35.598 3.665 3.931 1.00 0.00 C ATOM 0 H LEU A 45 -32.862 3.933 0.152 1.00 0.00 H new ATOM 0 HA LEU A 45 -34.688 2.582 1.805 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -33.204 4.471 2.506 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -34.078 5.578 1.465 1.00 0.00 H new ATOM 0 HG LEU A 45 -34.702 5.632 3.968 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -37.136 5.912 3.536 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -36.154 6.666 2.257 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -36.947 5.100 1.964 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -36.301 3.877 4.737 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -36.069 3.004 3.203 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -34.712 3.181 4.341 1.00 0.00 H new ATOM 754 N THR A 46 -36.156 4.727 -0.201 1.00 0.00 N ATOM 755 CA THR A 46 -37.483 5.060 -0.772 1.00 0.00 C ATOM 756 C THR A 46 -38.113 3.834 -1.421 1.00 0.00 C ATOM 757 O THR A 46 -39.315 3.664 -1.399 1.00 0.00 O ATOM 758 CB THR A 46 -37.290 6.138 -1.842 1.00 0.00 C ATOM 759 OG1 THR A 46 -36.672 7.222 -1.174 1.00 0.00 O ATOM 760 CG2 THR A 46 -38.643 6.693 -2.311 1.00 0.00 C ATOM 0 H THR A 46 -35.377 5.285 -0.549 1.00 0.00 H new ATOM 0 HA THR A 46 -38.138 5.411 0.025 1.00 0.00 H new ATOM 0 HB THR A 46 -36.735 5.726 -2.685 1.00 0.00 H new ATOM 0 HG1 THR A 46 -35.699 7.153 -1.269 1.00 0.00 H new ATOM 0 HG21 THR A 46 -38.479 7.457 -3.071 1.00 0.00 H new ATOM 0 HG22 THR A 46 -39.242 5.885 -2.732 1.00 0.00 H new ATOM 0 HG23 THR A 46 -39.170 7.131 -1.463 1.00 0.00 H new ATOM 768 N LYS A 47 -37.286 3.001 -1.992 1.00 0.00 N ATOM 769 CA LYS A 47 -37.819 1.782 -2.648 1.00 0.00 C ATOM 770 C LYS A 47 -38.268 0.757 -1.610 1.00 0.00 C ATOM 771 O LYS A 47 -39.313 0.152 -1.747 1.00 0.00 O ATOM 772 CB LYS A 47 -36.703 1.166 -3.504 1.00 0.00 C ATOM 773 CG LYS A 47 -37.308 0.112 -4.436 1.00 0.00 C ATOM 774 CD LYS A 47 -36.189 -0.782 -4.988 1.00 0.00 C ATOM 775 CE LYS A 47 -35.238 0.057 -5.848 1.00 0.00 C ATOM 776 NZ LYS A 47 -36.004 0.935 -6.778 1.00 0.00 N ATOM 0 H LYS A 47 -36.273 3.113 -2.031 1.00 0.00 H new ATOM 0 HA LYS A 47 -38.678 2.054 -3.261 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -36.205 1.941 -4.086 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -35.946 0.712 -2.864 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -38.038 -0.491 -3.896 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -37.839 0.597 -5.255 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -35.641 -1.244 -4.167 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -36.615 -1.590 -5.582 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -34.601 0.666 -5.206 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -34.581 -0.599 -6.418 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -35.375 1.272 -7.534 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -36.790 0.397 -7.196 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -36.383 1.749 -6.254 1.00 0.00 H new ATOM 790 N HIS A 48 -37.472 0.581 -0.590 1.00 0.00 N ATOM 791 CA HIS A 48 -37.846 -0.400 0.460 1.00 0.00 C ATOM 792 C HIS A 48 -39.130 0.024 1.163 1.00 0.00 C ATOM 793 O HIS A 48 -39.811 -0.786 1.759 1.00 0.00 O ATOM 794 CB HIS A 48 -36.711 -0.466 1.494 1.00 0.00 C ATOM 795 CG HIS A 48 -37.133 -1.375 2.651 1.00 0.00 C ATOM 796 ND1 HIS A 48 -37.109 -2.652 2.624 1.00 0.00 N ATOM 797 CD2 HIS A 48 -37.604 -1.045 3.918 1.00 0.00 C ATOM 798 CE1 HIS A 48 -37.514 -3.142 3.732 1.00 0.00 C ATOM 799 NE2 HIS A 48 -37.835 -2.187 4.575 1.00 0.00 N ATOM 0 H HIS A 48 -36.589 1.070 -0.442 1.00 0.00 H new ATOM 0 HA HIS A 48 -38.007 -1.373 -0.004 1.00 0.00 H new ATOM 0 HB2 HIS A 48 -35.802 -0.848 1.029 1.00 0.00 H new ATOM 0 HB3 HIS A 48 -36.484 0.533 1.866 1.00 0.00 H new ATOM 0 HD1 HIS A 48 -36.806 -3.207 1.823 1.00 0.00 H new ATOM 0 HD2 HIS A 48 -37.756 -0.047 4.302 1.00 0.00 H new ATOM 0 HE1 HIS A 48 -37.583 -4.198 3.947 1.00 0.00 H new ATOM 807 N MET A 49 -39.437 1.291 1.076 1.00 0.00 N ATOM 808 CA MET A 49 -40.672 1.791 1.733 1.00 0.00 C ATOM 809 C MET A 49 -41.822 1.864 0.734 1.00 0.00 C ATOM 810 O MET A 49 -42.942 1.517 1.047 1.00 0.00 O ATOM 811 CB MET A 49 -40.396 3.202 2.271 1.00 0.00 C ATOM 812 CG MET A 49 -39.533 3.099 3.529 1.00 0.00 C ATOM 813 SD MET A 49 -40.228 2.211 4.944 1.00 0.00 S ATOM 814 CE MET A 49 -40.899 3.651 5.812 1.00 0.00 C ATOM 0 H MET A 49 -38.888 1.994 0.581 1.00 0.00 H new ATOM 0 HA MET A 49 -40.949 1.111 2.539 1.00 0.00 H new ATOM 0 HB2 MET A 49 -39.888 3.800 1.514 1.00 0.00 H new ATOM 0 HB3 MET A 49 -41.334 3.707 2.499 1.00 0.00 H new ATOM 0 HG2 MET A 49 -38.595 2.616 3.256 1.00 0.00 H new ATOM 0 HG3 MET A 49 -39.288 4.110 3.853 1.00 0.00 H new ATOM 0 HE1 MET A 49 -41.383 3.327 6.733 1.00 0.00 H new ATOM 0 HE2 MET A 49 -40.090 4.342 6.050 1.00 0.00 H new ATOM 0 HE3 MET A 49 -41.628 4.152 5.176 1.00 0.00 H new ATOM 824 N LYS A 50 -41.520 2.315 -0.453 1.00 0.00 N ATOM 825 CA LYS A 50 -42.582 2.416 -1.485 1.00 0.00 C ATOM 826 C LYS A 50 -43.291 1.079 -1.664 1.00 0.00 C ATOM 827 O LYS A 50 -44.503 1.019 -1.726 1.00 0.00 O ATOM 828 CB LYS A 50 -41.925 2.813 -2.816 1.00 0.00 C ATOM 829 CG LYS A 50 -43.015 3.123 -3.846 1.00 0.00 C ATOM 830 CD LYS A 50 -42.363 3.435 -5.199 1.00 0.00 C ATOM 831 CE LYS A 50 -41.477 4.679 -5.067 1.00 0.00 C ATOM 832 NZ LYS A 50 -41.409 5.410 -6.363 1.00 0.00 N ATOM 0 H LYS A 50 -40.591 2.615 -0.748 1.00 0.00 H new ATOM 0 HA LYS A 50 -43.315 3.159 -1.173 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -41.285 3.684 -2.673 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -41.288 2.005 -3.176 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -43.691 2.274 -3.943 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -43.614 3.971 -3.514 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -41.767 2.585 -5.532 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -43.131 3.601 -5.955 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -41.874 5.335 -4.293 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -40.474 4.387 -4.754 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -40.805 6.250 -6.257 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -41.009 4.786 -7.093 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -42.365 5.705 -6.646 1.00 0.00 H new ATOM 846 N SER A 51 -42.521 0.029 -1.744 1.00 0.00 N ATOM 847 CA SER A 51 -43.132 -1.312 -1.919 1.00 0.00 C ATOM 848 C SER A 51 -44.232 -1.544 -0.887 1.00 0.00 C ATOM 849 O SER A 51 -44.309 -0.851 0.108 1.00 0.00 O ATOM 850 CB SER A 51 -42.038 -2.370 -1.721 1.00 0.00 C ATOM 851 OG SER A 51 -42.568 -3.536 -2.335 1.00 0.00 O ATOM 0 H SER A 51 -41.502 0.044 -1.696 1.00 0.00 H new ATOM 0 HA SER A 51 -43.568 -1.379 -2.916 1.00 0.00 H new ATOM 0 HB2 SER A 51 -41.100 -2.066 -2.186 1.00 0.00 H new ATOM 0 HB3 SER A 51 -41.830 -2.536 -0.664 1.00 0.00 H new ATOM 0 HG SER A 51 -41.923 -4.270 -2.254 1.00 0.00 H new ATOM 857 N LYS A 52 -45.063 -2.516 -1.144 1.00 0.00 N ATOM 858 CA LYS A 52 -46.161 -2.806 -0.190 1.00 0.00 C ATOM 859 C LYS A 52 -45.628 -3.533 1.041 1.00 0.00 C ATOM 860 O LYS A 52 -46.344 -4.270 1.688 1.00 0.00 O ATOM 861 CB LYS A 52 -47.188 -3.707 -0.895 1.00 0.00 C ATOM 862 CG LYS A 52 -48.371 -3.958 0.044 1.00 0.00 C ATOM 863 CD LYS A 52 -49.676 -3.754 -0.730 1.00 0.00 C ATOM 864 CE LYS A 52 -50.861 -4.087 0.181 1.00 0.00 C ATOM 865 NZ LYS A 52 -50.406 -4.253 1.590 1.00 0.00 N ATOM 0 H LYS A 52 -45.027 -3.116 -1.968 1.00 0.00 H new ATOM 0 HA LYS A 52 -46.617 -1.869 0.129 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -47.533 -3.234 -1.815 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -46.726 -4.653 -1.177 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -48.325 -4.971 0.444 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -48.328 -3.277 0.894 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -49.748 -2.724 -1.078 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -49.692 -4.391 -1.614 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -51.605 -3.293 0.124 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -51.345 -5.002 -0.161 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -51.228 -4.428 2.202 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -49.751 -5.059 1.651 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -49.920 -3.388 1.902 1.00 0.00 H new ATOM 879 N ALA A 53 -44.375 -3.311 1.339 1.00 0.00 N ATOM 880 CA ALA A 53 -43.777 -3.980 2.522 1.00 0.00 C ATOM 881 C ALA A 53 -44.556 -3.639 3.787 1.00 0.00 C ATOM 882 O ALA A 53 -45.596 -4.208 4.048 1.00 0.00 O ATOM 883 CB ALA A 53 -42.334 -3.483 2.679 1.00 0.00 C ATOM 0 H ALA A 53 -43.747 -2.700 0.817 1.00 0.00 H new ATOM 0 HA ALA A 53 -43.806 -5.060 2.375 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -41.876 -3.963 3.544 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -41.765 -3.730 1.783 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -42.335 -2.402 2.822 1.00 0.00 H new ATOM 889 N HIS A 54 -44.034 -2.713 4.552 1.00 0.00 N ATOM 890 CA HIS A 54 -44.730 -2.322 5.801 1.00 0.00 C ATOM 891 C HIS A 54 -44.622 -0.824 6.046 1.00 0.00 C ATOM 892 O HIS A 54 -43.747 -0.365 6.752 1.00 0.00 O ATOM 893 CB HIS A 54 -44.079 -3.058 6.975 1.00 0.00 C ATOM 894 CG HIS A 54 -42.587 -3.273 6.702 1.00 0.00 C ATOM 895 ND1 HIS A 54 -42.054 -4.403 6.429 1.00 0.00 N ATOM 896 CD2 HIS A 54 -41.522 -2.373 6.753 1.00 0.00 C ATOM 897 CE1 HIS A 54 -40.788 -4.298 6.316 1.00 0.00 C ATOM 898 NE2 HIS A 54 -40.402 -3.065 6.504 1.00 0.00 N ATOM 0 H HIS A 54 -43.163 -2.218 4.362 1.00 0.00 H new ATOM 0 HA HIS A 54 -45.784 -2.584 5.708 1.00 0.00 H new ATOM 0 HB2 HIS A 54 -44.209 -2.483 7.892 1.00 0.00 H new ATOM 0 HB3 HIS A 54 -44.570 -4.019 7.129 1.00 0.00 H new ATOM 0 HD1 HIS A 54 -42.573 -5.274 6.316 1.00 0.00 H new ATOM 0 HD2 HIS A 54 -41.588 -1.314 6.956 1.00 0.00 H new ATOM 0 HE1 HIS A 54 -40.123 -5.120 6.094 1.00 0.00 H new ATOM 906 N SER A 55 -45.519 -0.089 5.455 1.00 0.00 N ATOM 907 CA SER A 55 -45.494 1.382 5.635 1.00 0.00 C ATOM 908 C SER A 55 -46.874 1.974 5.370 1.00 0.00 C ATOM 909 O SER A 55 -46.996 3.086 4.897 1.00 0.00 O ATOM 910 CB SER A 55 -44.497 1.978 4.633 1.00 0.00 C ATOM 911 OG SER A 55 -44.118 3.217 5.214 1.00 0.00 O ATOM 0 H SER A 55 -46.265 -0.444 4.857 1.00 0.00 H new ATOM 0 HA SER A 55 -45.200 1.615 6.659 1.00 0.00 H new ATOM 0 HB2 SER A 55 -43.636 1.325 4.491 1.00 0.00 H new ATOM 0 HB3 SER A 55 -44.954 2.120 3.654 1.00 0.00 H new ATOM 0 HG SER A 55 -44.918 3.759 5.379 1.00 0.00 H new ATOM 917 N LYS A 56 -47.890 1.213 5.679 1.00 0.00 N ATOM 918 CA LYS A 56 -49.271 1.708 5.453 1.00 0.00 C ATOM 919 C LYS A 56 -49.558 2.935 6.310 1.00 0.00 C ATOM 920 O LYS A 56 -49.387 4.056 5.872 1.00 0.00 O ATOM 921 CB LYS A 56 -50.252 0.594 5.844 1.00 0.00 C ATOM 922 CG LYS A 56 -50.158 -0.541 4.822 1.00 0.00 C ATOM 923 CD LYS A 56 -51.147 -1.645 5.204 1.00 0.00 C ATOM 924 CE LYS A 56 -50.399 -2.976 5.310 1.00 0.00 C ATOM 925 NZ LYS A 56 -51.355 -4.096 5.538 1.00 0.00 N ATOM 0 H LYS A 56 -47.820 0.276 6.076 1.00 0.00 H new ATOM 0 HA LYS A 56 -49.382 1.983 4.404 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -50.019 0.221 6.841 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -51.269 0.984 5.879 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -50.381 -0.166 3.823 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -49.143 -0.939 4.794 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -51.627 -1.407 6.153 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -51.937 -1.717 4.456 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -49.832 -3.155 4.397 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -49.680 -2.932 6.128 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -50.831 -4.991 5.607 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -51.878 -3.932 6.422 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -52.025 -4.148 4.744 1.00 0.00 H new ATOM 939 N LYS A 57 -49.990 2.702 7.520 1.00 0.00 N ATOM 940 CA LYS A 57 -50.291 3.842 8.416 1.00 0.00 C ATOM 941 C LYS A 57 -49.084 4.766 8.537 1.00 0.00 C ATOM 942 O LYS A 57 -49.292 5.868 9.017 1.00 0.00 O ATOM 943 CB LYS A 57 -50.634 3.294 9.815 1.00 0.00 C ATOM 944 CG LYS A 57 -51.729 2.218 9.702 1.00 0.00 C ATOM 945 CD LYS A 57 -53.047 2.854 9.231 1.00 0.00 C ATOM 946 CE LYS A 57 -53.308 2.448 7.778 1.00 0.00 C ATOM 947 NZ LYS A 57 -53.649 1.000 7.694 1.00 0.00 N ATOM 948 OXT LYS A 57 -48.019 4.320 8.143 1.00 0.00 O ATOM 0 H LYS A 57 -50.145 1.776 7.920 1.00 0.00 H new ATOM 0 HA LYS A 57 -51.128 4.405 8.002 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -49.743 2.871 10.278 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -50.974 4.105 10.460 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -51.418 1.444 9.000 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -51.875 1.733 10.667 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -53.870 2.527 9.866 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -52.992 3.939 9.314 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -54.124 3.044 7.369 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -52.426 2.656 7.172 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -54.215 0.826 6.839 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -52.774 0.439 7.650 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -54.196 0.723 8.534 1.00 0.00 H new TER 962 LYS A 57 HETATM 963 ZN ZN A 60 -19.206 -3.701 -3.142 1.00 0.00 ZN HETATM 964 ZN ZN A 61 -38.522 -2.400 6.442 1.00 0.00 ZN