USER MOD reduce.3.24.130724 H: found=0, std=0, add=490, rem=0, adj=18 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 49 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 55 SER OG : rot 180:sc= -0.234 USER MOD Set 1.3: A 56 LYS NZ :NH3+ 165:sc= -0.979 (180deg=-1.6) USER MOD Set 2.1: A 31 HIS :FLIP no HD1:sc= -1.19 F(o=-8.5!,f=-5.5) USER MOD Set 2.2: A 38 SER OG : rot 99:sc= -4.32! USER MOD Single : A 1 LYS N :NH3+ -113:sc= 0.52 (180deg=-0.146) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ -156:sc= -0.0156 (180deg=-0.245) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 SER OG : rot 180:sc= -0.591 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 180:sc= 0.0243 USER MOD Single : A 25 THR OG1 : rot -118:sc= -0.365 USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 TYR OH : rot 74:sc= 0.641 USER MOD Single : A 36 ASN : amide:sc= -0.58 X(o=-0.58,f=-0.74) USER MOD Single : A 40 LYS NZ :NH3+ -108:sc= -0.0361 (180deg=-1.45!) 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= -0.0216 K(o=-0.022,f=-1.5!) USER MOD Single : A 46 THR OG1 : rot 180:sc= 0 USER MOD Single : A 47 LYS NZ :NH3+ 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 USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 LYS NZ :NH3+ 168:sc= -0.0106 (180deg=-0.167) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -9.250 -2.060 -12.174 1.00 0.00 N ATOM 2 CA LYS A 1 -9.512 -3.029 -11.081 1.00 0.00 C ATOM 3 C LYS A 1 -10.428 -2.402 -10.038 1.00 0.00 C ATOM 4 O LYS A 1 -9.969 -1.854 -9.055 1.00 0.00 O ATOM 5 CB LYS A 1 -8.191 -3.418 -10.397 1.00 0.00 C ATOM 6 CG LYS A 1 -7.436 -4.407 -11.289 1.00 0.00 C ATOM 7 CD LYS A 1 -5.972 -4.462 -10.848 1.00 0.00 C ATOM 8 CE LYS A 1 -5.139 -3.563 -11.763 1.00 0.00 C ATOM 9 NZ LYS A 1 -3.810 -3.280 -11.150 1.00 0.00 N ATOM 0 H1 LYS A 1 -9.689 -2.401 -13.053 1.00 0.00 H new ATOM 0 H2 LYS A 1 -9.653 -1.135 -11.922 1.00 0.00 H new ATOM 0 H3 LYS A 1 -8.224 -1.964 -12.314 1.00 0.00 H new ATOM 0 HA LYS A 1 -9.985 -3.913 -11.509 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -7.583 -2.530 -10.222 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -8.390 -3.866 -9.423 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -7.887 -5.397 -11.219 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -7.503 -4.099 -12.332 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -5.879 -4.134 -9.813 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -5.604 -5.487 -10.892 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -5.004 -4.045 -12.731 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -5.669 -2.628 -11.944 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -3.258 -2.668 -11.785 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -3.944 -2.800 -10.237 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -3.300 -4.174 -11.000 1.00 0.00 H new ATOM 25 N TYR A 2 -11.710 -2.494 -10.265 1.00 0.00 N ATOM 26 CA TYR A 2 -12.665 -1.907 -9.292 1.00 0.00 C ATOM 27 C TYR A 2 -13.987 -2.663 -9.299 1.00 0.00 C ATOM 28 O TYR A 2 -15.045 -2.068 -9.393 1.00 0.00 O ATOM 29 CB TYR A 2 -12.925 -0.449 -9.693 1.00 0.00 C ATOM 30 CG TYR A 2 -11.598 0.307 -9.737 1.00 0.00 C ATOM 31 CD1 TYR A 2 -10.990 0.719 -8.570 1.00 0.00 C ATOM 32 CD2 TYR A 2 -10.988 0.586 -10.944 1.00 0.00 C ATOM 33 CE1 TYR A 2 -9.791 1.399 -8.606 1.00 0.00 C ATOM 34 CE2 TYR A 2 -9.788 1.266 -10.981 1.00 0.00 C ATOM 35 CZ TYR A 2 -9.179 1.678 -9.812 1.00 0.00 C ATOM 36 OH TYR A 2 -7.979 2.358 -9.849 1.00 0.00 O ATOM 0 H TYR A 2 -12.132 -2.947 -11.076 1.00 0.00 H new ATOM 0 HA TYR A 2 -12.237 -1.970 -8.292 1.00 0.00 H new ATOM 0 HB2 TYR A 2 -13.412 -0.409 -10.667 1.00 0.00 H new ATOM 0 HB3 TYR A 2 -13.601 0.021 -8.979 1.00 0.00 H new ATOM 0 HD1 TYR A 2 -11.457 0.507 -7.619 1.00 0.00 H new ATOM 0 HD2 TYR A 2 -11.454 0.270 -11.866 1.00 0.00 H new ATOM 0 HE1 TYR A 2 -9.327 1.716 -7.684 1.00 0.00 H new ATOM 0 HE2 TYR A 2 -9.321 1.478 -11.932 1.00 0.00 H new ATOM 0 HH TYR A 2 -7.693 2.466 -10.780 1.00 0.00 H new ATOM 46 N ILE A 3 -13.899 -3.966 -9.200 1.00 0.00 N ATOM 47 CA ILE A 3 -15.135 -4.798 -9.198 1.00 0.00 C ATOM 48 C ILE A 3 -15.407 -5.336 -7.795 1.00 0.00 C ATOM 49 O ILE A 3 -14.788 -6.292 -7.374 1.00 0.00 O ATOM 50 CB ILE A 3 -14.908 -5.997 -10.135 1.00 0.00 C ATOM 51 CG1 ILE A 3 -14.325 -5.515 -11.469 1.00 0.00 C ATOM 52 CG2 ILE A 3 -16.262 -6.719 -10.385 1.00 0.00 C ATOM 53 CD1 ILE A 3 -15.191 -4.391 -12.047 1.00 0.00 C ATOM 0 H ILE A 3 -13.025 -4.486 -9.121 1.00 0.00 H new ATOM 0 HA ILE A 3 -15.980 -4.192 -9.524 1.00 0.00 H new ATOM 0 HB ILE A 3 -14.206 -6.689 -9.671 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -13.305 -5.160 -11.322 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -14.275 -6.345 -12.174 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -16.104 -7.569 -11.049 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -16.668 -7.070 -9.436 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -16.965 -6.025 -10.846 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -14.768 -4.056 -12.994 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -16.203 -4.760 -12.212 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -15.219 -3.556 -11.347 1.00 0.00 H new ATOM 65 N CYS A 4 -16.325 -4.722 -7.087 1.00 0.00 N ATOM 66 CA CYS A 4 -16.608 -5.224 -5.720 1.00 0.00 C ATOM 67 C CYS A 4 -16.803 -6.735 -5.732 1.00 0.00 C ATOM 68 O CYS A 4 -17.677 -7.249 -6.396 1.00 0.00 O ATOM 69 CB CYS A 4 -17.885 -4.576 -5.183 1.00 0.00 C ATOM 70 SG CYS A 4 -18.706 -5.436 -3.823 1.00 0.00 S ATOM 0 H CYS A 4 -16.873 -3.918 -7.391 1.00 0.00 H new ATOM 0 HA CYS A 4 -15.759 -4.972 -5.084 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -17.644 -3.566 -4.853 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -18.593 -4.482 -6.006 1.00 0.00 H new ATOM 75 N GLU A 5 -15.989 -7.414 -4.983 1.00 0.00 N ATOM 76 CA GLU A 5 -16.096 -8.893 -4.926 1.00 0.00 C ATOM 77 C GLU A 5 -17.480 -9.354 -4.470 1.00 0.00 C ATOM 78 O GLU A 5 -17.879 -10.469 -4.741 1.00 0.00 O ATOM 79 CB GLU A 5 -15.054 -9.407 -3.922 1.00 0.00 C ATOM 80 CG GLU A 5 -13.680 -9.436 -4.593 1.00 0.00 C ATOM 81 CD GLU A 5 -13.500 -10.771 -5.320 1.00 0.00 C ATOM 82 OE1 GLU A 5 -14.499 -11.245 -5.836 1.00 0.00 O ATOM 83 OE2 GLU A 5 -12.373 -11.241 -5.319 1.00 0.00 O ATOM 0 H GLU A 5 -15.252 -7.009 -4.406 1.00 0.00 H new ATOM 0 HA GLU A 5 -15.926 -9.288 -5.928 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -15.029 -8.762 -3.043 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -15.325 -10.405 -3.578 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -13.589 -8.610 -5.298 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -12.896 -9.306 -3.847 1.00 0.00 H new ATOM 90 N GLU A 6 -18.192 -8.498 -3.788 1.00 0.00 N ATOM 91 CA GLU A 6 -19.537 -8.892 -3.320 1.00 0.00 C ATOM 92 C GLU A 6 -20.604 -8.615 -4.377 1.00 0.00 C ATOM 93 O GLU A 6 -21.178 -9.528 -4.937 1.00 0.00 O ATOM 94 CB GLU A 6 -19.866 -8.083 -2.055 1.00 0.00 C ATOM 95 CG GLU A 6 -20.964 -8.803 -1.269 1.00 0.00 C ATOM 96 CD GLU A 6 -21.236 -8.044 0.032 1.00 0.00 C ATOM 97 OE1 GLU A 6 -20.286 -7.460 0.527 1.00 0.00 O ATOM 98 OE2 GLU A 6 -22.379 -8.092 0.458 1.00 0.00 O ATOM 0 H GLU A 6 -17.898 -7.553 -3.540 1.00 0.00 H new ATOM 0 HA GLU A 6 -19.534 -9.963 -3.116 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -18.974 -7.971 -1.438 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -20.194 -7.079 -2.326 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -21.874 -8.863 -1.866 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -20.659 -9.826 -1.050 1.00 0.00 H new ATOM 105 N CYS A 7 -20.851 -7.361 -4.630 1.00 0.00 N ATOM 106 CA CYS A 7 -21.877 -7.011 -5.645 1.00 0.00 C ATOM 107 C CYS A 7 -21.333 -7.159 -7.059 1.00 0.00 C ATOM 108 O CYS A 7 -21.957 -7.764 -7.908 1.00 0.00 O ATOM 109 CB CYS A 7 -22.281 -5.546 -5.455 1.00 0.00 C ATOM 110 SG CYS A 7 -22.477 -4.948 -3.780 1.00 0.00 S ATOM 0 H CYS A 7 -20.390 -6.570 -4.181 1.00 0.00 H new ATOM 0 HA CYS A 7 -22.724 -7.684 -5.514 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -21.533 -4.925 -5.947 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -23.223 -5.387 -5.980 1.00 0.00 H new ATOM 115 N GLY A 8 -20.175 -6.593 -7.281 1.00 0.00 N ATOM 116 CA GLY A 8 -19.554 -6.674 -8.633 1.00 0.00 C ATOM 117 C GLY A 8 -19.649 -5.311 -9.315 1.00 0.00 C ATOM 118 O GLY A 8 -19.463 -5.194 -10.511 1.00 0.00 O ATOM 0 H GLY A 8 -19.635 -6.079 -6.585 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -18.511 -6.979 -8.549 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -20.060 -7.430 -9.233 1.00 0.00 H new ATOM 122 N ILE A 9 -19.940 -4.301 -8.532 1.00 0.00 N ATOM 123 CA ILE A 9 -20.053 -2.944 -9.106 1.00 0.00 C ATOM 124 C ILE A 9 -18.774 -2.562 -9.845 1.00 0.00 C ATOM 125 O ILE A 9 -17.690 -2.642 -9.298 1.00 0.00 O ATOM 126 CB ILE A 9 -20.315 -1.945 -7.966 1.00 0.00 C ATOM 127 CG1 ILE A 9 -20.932 -0.672 -8.538 1.00 0.00 C ATOM 128 CG2 ILE A 9 -18.982 -1.584 -7.276 1.00 0.00 C ATOM 129 CD1 ILE A 9 -21.302 0.276 -7.394 1.00 0.00 C ATOM 0 H ILE A 9 -20.102 -4.366 -7.527 1.00 0.00 H new ATOM 0 HA ILE A 9 -20.877 -2.924 -9.820 1.00 0.00 H new ATOM 0 HB ILE A 9 -20.995 -2.397 -7.244 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -20.228 -0.186 -9.214 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -21.819 -0.916 -9.123 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -19.170 -0.876 -6.469 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -18.527 -2.487 -6.868 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -18.306 -1.134 -8.003 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -21.743 1.185 -7.803 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -22.021 -0.211 -6.736 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -20.406 0.530 -6.828 1.00 0.00 H new ATOM 141 N ARG A 10 -18.926 -2.165 -11.082 1.00 0.00 N ATOM 142 CA ARG A 10 -17.737 -1.773 -11.879 1.00 0.00 C ATOM 143 C ARG A 10 -17.573 -0.259 -11.925 1.00 0.00 C ATOM 144 O ARG A 10 -18.238 0.415 -12.689 1.00 0.00 O ATOM 145 CB ARG A 10 -17.934 -2.289 -13.311 1.00 0.00 C ATOM 146 CG ARG A 10 -16.666 -2.013 -14.128 1.00 0.00 C ATOM 147 CD ARG A 10 -16.619 -2.972 -15.317 1.00 0.00 C ATOM 148 NE ARG A 10 -15.492 -2.581 -16.212 1.00 0.00 N ATOM 149 CZ ARG A 10 -15.636 -2.682 -17.505 1.00 0.00 C ATOM 150 NH1 ARG A 10 -16.516 -3.520 -17.979 1.00 0.00 N ATOM 151 NH2 ARG A 10 -14.896 -1.938 -18.281 1.00 0.00 N ATOM 0 H ARG A 10 -19.820 -2.097 -11.569 1.00 0.00 H new ATOM 0 HA ARG A 10 -16.846 -2.199 -11.417 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -18.147 -3.358 -13.299 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -18.791 -1.798 -13.772 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -16.661 -0.980 -14.477 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -15.781 -2.143 -13.505 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -16.486 -3.996 -14.969 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -17.562 -2.941 -15.863 1.00 0.00 H new ATOM 0 HE ARG A 10 -14.616 -2.238 -15.817 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -17.079 -4.084 -17.342 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -16.642 -3.612 -18.987 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -14.220 -1.292 -17.874 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -14.994 -2.003 -19.294 1.00 0.00 H new HETATM 165 N ABA A 11 -16.684 0.245 -11.103 1.00 0.00 N HETATM 166 CA ABA A 11 -16.446 1.715 -11.072 1.00 0.00 C HETATM 167 C ABA A 11 -15.041 2.030 -11.567 1.00 0.00 C HETATM 168 O ABA A 11 -14.070 1.818 -10.869 1.00 0.00 O HETATM 169 CB ABA A 11 -16.582 2.203 -9.624 1.00 0.00 C HETATM 170 CG ABA A 11 -17.989 1.886 -9.115 1.00 0.00 C HETATM 0 HG3 ABA A 11 -18.156 0.810 -9.155 1.00 0.00 H new HETATM 0 HG2 ABA A 11 -18.725 2.391 -9.741 1.00 0.00 H new HETATM 0 HG1 ABA A 11 -18.090 2.231 -8.086 1.00 0.00 H new HETATM 0 HB3 ABA A 11 -16.396 3.276 -9.570 1.00 0.00 H new HETATM 0 HB2 ABA A 11 -15.837 1.719 -8.993 1.00 0.00 H new HETATM 0 HA ABA A 11 -17.172 2.212 -11.716 1.00 0.00 H new ATOM 178 N LYS A 12 -14.960 2.542 -12.763 1.00 0.00 N ATOM 179 CA LYS A 12 -13.633 2.879 -13.330 1.00 0.00 C ATOM 180 C LYS A 12 -12.904 3.940 -12.501 1.00 0.00 C ATOM 181 O LYS A 12 -11.897 4.465 -12.934 1.00 0.00 O ATOM 182 CB LYS A 12 -13.844 3.428 -14.748 1.00 0.00 C ATOM 183 CG LYS A 12 -14.741 2.467 -15.533 1.00 0.00 C ATOM 184 CD LYS A 12 -14.902 2.988 -16.962 1.00 0.00 C ATOM 185 CE LYS A 12 -14.259 1.994 -17.932 1.00 0.00 C ATOM 186 NZ LYS A 12 -12.799 1.871 -17.661 1.00 0.00 N ATOM 0 H LYS A 12 -15.756 2.740 -13.369 1.00 0.00 H new ATOM 0 HA LYS A 12 -13.022 1.976 -13.330 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -14.301 4.416 -14.704 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -12.885 3.543 -15.253 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -14.304 1.469 -15.544 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -15.715 2.383 -15.051 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -15.958 3.115 -17.199 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -14.433 3.967 -17.061 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -14.737 1.019 -17.833 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -14.418 2.324 -18.959 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -12.312 1.546 -18.521 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -12.419 2.797 -17.377 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -12.645 1.184 -16.895 1.00 0.00 H new ATOM 200 N LYS A 13 -13.426 4.241 -11.332 1.00 0.00 N ATOM 201 CA LYS A 13 -12.766 5.264 -10.475 1.00 0.00 C ATOM 202 C LYS A 13 -12.666 4.772 -9.001 1.00 0.00 C ATOM 203 O LYS A 13 -13.650 4.317 -8.452 1.00 0.00 O ATOM 204 CB LYS A 13 -13.644 6.524 -10.506 1.00 0.00 C ATOM 205 CG LYS A 13 -13.709 7.050 -11.941 1.00 0.00 C ATOM 206 CD LYS A 13 -14.499 8.359 -11.963 1.00 0.00 C ATOM 207 CE LYS A 13 -14.907 8.673 -13.405 1.00 0.00 C ATOM 208 NZ LYS A 13 -16.332 8.303 -13.637 1.00 0.00 N ATOM 0 H LYS A 13 -14.272 3.824 -10.943 1.00 0.00 H new ATOM 0 HA LYS A 13 -11.760 5.458 -10.846 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -14.646 6.294 -10.144 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -13.233 7.286 -9.844 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -12.703 7.212 -12.327 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -14.184 6.314 -12.589 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -15.384 8.275 -11.332 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -13.894 9.170 -11.558 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -14.763 9.734 -13.607 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -14.266 8.127 -14.097 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -16.592 8.523 -14.620 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -16.459 7.285 -13.464 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -16.941 8.843 -12.989 1.00 0.00 H new ATOM 222 N PRO A 14 -11.478 4.867 -8.370 1.00 0.00 N ATOM 223 CA PRO A 14 -11.329 4.419 -6.980 1.00 0.00 C ATOM 224 C PRO A 14 -12.208 5.239 -6.048 1.00 0.00 C ATOM 225 O PRO A 14 -12.669 4.753 -5.048 1.00 0.00 O ATOM 226 CB PRO A 14 -9.847 4.665 -6.632 1.00 0.00 C ATOM 227 CG PRO A 14 -9.189 5.357 -7.857 1.00 0.00 C ATOM 228 CD PRO A 14 -10.239 5.408 -8.976 1.00 0.00 C ATOM 0 HA PRO A 14 -11.622 3.375 -6.867 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -9.760 5.292 -5.745 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -9.345 3.724 -6.407 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -8.856 6.362 -7.597 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -8.308 4.804 -8.183 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -10.387 6.428 -9.331 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -9.928 4.813 -9.835 1.00 0.00 H new ATOM 236 N SER A 15 -12.420 6.472 -6.392 1.00 0.00 N ATOM 237 CA SER A 15 -13.268 7.320 -5.525 1.00 0.00 C ATOM 238 C SER A 15 -14.626 6.662 -5.310 1.00 0.00 C ATOM 239 O SER A 15 -15.095 6.537 -4.191 1.00 0.00 O ATOM 240 CB SER A 15 -13.477 8.670 -6.226 1.00 0.00 C ATOM 241 OG SER A 15 -14.238 8.348 -7.380 1.00 0.00 O ATOM 0 H SER A 15 -12.047 6.925 -7.226 1.00 0.00 H new ATOM 0 HA SER A 15 -12.781 7.455 -4.559 1.00 0.00 H new ATOM 0 HB2 SER A 15 -14.006 9.375 -5.584 1.00 0.00 H new ATOM 0 HB3 SER A 15 -12.526 9.132 -6.492 1.00 0.00 H new ATOM 0 HG SER A 15 -14.420 9.165 -7.890 1.00 0.00 H new ATOM 247 N MET A 16 -15.227 6.240 -6.388 1.00 0.00 N ATOM 248 CA MET A 16 -16.552 5.588 -6.278 1.00 0.00 C ATOM 249 C MET A 16 -16.438 4.191 -5.667 1.00 0.00 C ATOM 250 O MET A 16 -17.218 3.832 -4.807 1.00 0.00 O ATOM 251 CB MET A 16 -17.153 5.482 -7.686 1.00 0.00 C ATOM 252 CG MET A 16 -17.781 6.826 -8.069 1.00 0.00 C ATOM 253 SD MET A 16 -18.565 6.943 -9.696 1.00 0.00 S ATOM 254 CE MET A 16 -20.090 6.062 -9.277 1.00 0.00 C ATOM 0 H MET A 16 -14.856 6.320 -7.335 1.00 0.00 H new ATOM 0 HA MET A 16 -17.189 6.186 -5.625 1.00 0.00 H new ATOM 0 HB2 MET A 16 -16.380 5.210 -8.405 1.00 0.00 H new ATOM 0 HB3 MET A 16 -17.906 4.694 -7.715 1.00 0.00 H new ATOM 0 HG2 MET A 16 -18.528 7.076 -7.316 1.00 0.00 H new ATOM 0 HG3 MET A 16 -17.005 7.589 -8.013 1.00 0.00 H new ATOM 0 HE1 MET A 16 -20.736 6.015 -10.154 1.00 0.00 H new ATOM 0 HE2 MET A 16 -19.848 5.051 -8.950 1.00 0.00 H new ATOM 0 HE3 MET A 16 -20.606 6.589 -8.474 1.00 0.00 H new ATOM 264 N LEU A 17 -15.472 3.419 -6.110 1.00 0.00 N ATOM 265 CA LEU A 17 -15.335 2.060 -5.536 1.00 0.00 C ATOM 266 C LEU A 17 -14.982 2.182 -4.055 1.00 0.00 C ATOM 267 O LEU A 17 -15.664 1.659 -3.199 1.00 0.00 O ATOM 268 CB LEU A 17 -14.199 1.319 -6.271 1.00 0.00 C ATOM 269 CG LEU A 17 -14.333 -0.225 -6.086 1.00 0.00 C ATOM 270 CD1 LEU A 17 -14.330 -0.591 -4.592 1.00 0.00 C ATOM 271 CD2 LEU A 17 -15.632 -0.738 -6.748 1.00 0.00 C ATOM 0 H LEU A 17 -14.792 3.671 -6.827 1.00 0.00 H new ATOM 0 HA LEU A 17 -16.268 1.509 -5.649 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -14.225 1.566 -7.332 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -13.234 1.653 -5.889 1.00 0.00 H new ATOM 0 HG LEU A 17 -13.479 -0.701 -6.568 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -14.424 -1.671 -4.482 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -13.396 -0.260 -4.138 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -15.168 -0.101 -4.096 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -15.710 -1.816 -6.610 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -16.492 -0.250 -6.288 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -15.612 -0.510 -7.814 1.00 0.00 H new ATOM 283 N LYS A 18 -13.920 2.889 -3.786 1.00 0.00 N ATOM 284 CA LYS A 18 -13.491 3.069 -2.376 1.00 0.00 C ATOM 285 C LYS A 18 -14.693 3.307 -1.461 1.00 0.00 C ATOM 286 O LYS A 18 -14.851 2.651 -0.454 1.00 0.00 O ATOM 287 CB LYS A 18 -12.568 4.293 -2.294 1.00 0.00 C ATOM 288 CG LYS A 18 -11.242 3.971 -2.997 1.00 0.00 C ATOM 289 CD LYS A 18 -10.241 3.424 -1.975 1.00 0.00 C ATOM 290 CE LYS A 18 -9.489 4.594 -1.332 1.00 0.00 C ATOM 291 NZ LYS A 18 -8.552 4.102 -0.282 1.00 0.00 N ATOM 0 H LYS A 18 -13.333 3.348 -4.482 1.00 0.00 H new ATOM 0 HA LYS A 18 -12.976 2.165 -2.052 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -13.043 5.154 -2.764 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -12.387 4.558 -1.252 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -11.406 3.240 -3.788 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -10.842 4.868 -3.470 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -10.762 2.847 -1.211 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -9.538 2.748 -2.462 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -8.934 5.140 -2.095 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -10.201 5.294 -0.893 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -8.052 4.909 0.142 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -9.088 3.601 0.455 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -7.862 3.452 -0.710 1.00 0.00 H new ATOM 305 N LYS A 19 -15.521 4.245 -1.823 1.00 0.00 N ATOM 306 CA LYS A 19 -16.701 4.518 -0.978 1.00 0.00 C ATOM 307 C LYS A 19 -17.694 3.357 -1.040 1.00 0.00 C ATOM 308 O LYS A 19 -18.302 2.995 -0.046 1.00 0.00 O ATOM 309 CB LYS A 19 -17.390 5.789 -1.496 1.00 0.00 C ATOM 310 CG LYS A 19 -18.628 6.071 -0.643 1.00 0.00 C ATOM 311 CD LYS A 19 -18.688 7.566 -0.321 1.00 0.00 C ATOM 312 CE LYS A 19 -19.961 7.858 0.478 1.00 0.00 C ATOM 313 NZ LYS A 19 -19.620 8.408 1.821 1.00 0.00 N ATOM 0 H LYS A 19 -15.429 4.825 -2.657 1.00 0.00 H new ATOM 0 HA LYS A 19 -16.376 4.645 0.055 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -16.703 6.634 -1.452 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -17.674 5.663 -2.541 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -19.529 5.765 -1.176 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -18.590 5.490 0.278 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -17.809 7.863 0.251 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -18.680 8.149 -1.242 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -20.583 8.569 -0.065 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -20.545 6.944 0.590 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -20.495 8.600 2.350 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -19.045 7.717 2.343 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -19.082 9.291 1.708 1.00 0.00 H new ATOM 327 N HIS A 20 -17.828 2.780 -2.203 1.00 0.00 N ATOM 328 CA HIS A 20 -18.772 1.649 -2.343 1.00 0.00 C ATOM 329 C HIS A 20 -18.423 0.530 -1.376 1.00 0.00 C ATOM 330 O HIS A 20 -19.291 -0.016 -0.723 1.00 0.00 O ATOM 331 CB HIS A 20 -18.676 1.092 -3.775 1.00 0.00 C ATOM 332 CG HIS A 20 -19.487 -0.186 -3.878 1.00 0.00 C ATOM 333 ND1 HIS A 20 -20.569 -0.332 -4.535 1.00 0.00 N ATOM 334 CD2 HIS A 20 -19.245 -1.410 -3.292 1.00 0.00 C ATOM 335 CE1 HIS A 20 -21.018 -1.521 -4.410 1.00 0.00 C ATOM 336 NE2 HIS A 20 -20.232 -2.232 -3.639 1.00 0.00 N ATOM 0 H HIS A 20 -17.327 3.044 -3.052 1.00 0.00 H new ATOM 0 HA HIS A 20 -19.778 2.010 -2.128 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -19.046 1.828 -4.488 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -17.635 0.896 -4.031 1.00 0.00 H new ATOM 0 HD1 HIS A 20 -21.016 0.401 -5.086 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -18.403 -1.658 -2.663 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -21.920 -1.890 -4.875 1.00 0.00 H new ATOM 344 N ILE A 21 -17.158 0.200 -1.293 1.00 0.00 N ATOM 345 CA ILE A 21 -16.773 -0.889 -0.365 1.00 0.00 C ATOM 346 C ILE A 21 -17.011 -0.481 1.085 1.00 0.00 C ATOM 347 O ILE A 21 -17.294 -1.314 1.924 1.00 0.00 O ATOM 348 CB ILE A 21 -15.289 -1.256 -0.572 1.00 0.00 C ATOM 349 CG1 ILE A 21 -15.092 -2.737 -0.268 1.00 0.00 C ATOM 350 CG2 ILE A 21 -14.404 -0.460 0.407 1.00 0.00 C ATOM 351 CD1 ILE A 21 -15.362 -3.560 -1.529 1.00 0.00 C ATOM 0 H ILE A 21 -16.396 0.630 -1.817 1.00 0.00 H new ATOM 0 HA ILE A 21 -17.394 -1.758 -0.581 1.00 0.00 H new ATOM 0 HB ILE A 21 -15.014 -1.025 -1.601 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -14.076 -2.914 0.084 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -15.765 -3.047 0.532 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -13.359 -0.727 0.252 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -14.536 0.608 0.231 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -14.691 -0.697 1.432 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -15.221 -4.618 -1.310 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -16.387 -3.392 -1.861 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -14.671 -3.257 -2.316 1.00 0.00 H new ATOM 363 N ARG A 22 -16.901 0.793 1.356 1.00 0.00 N ATOM 364 CA ARG A 22 -17.121 1.253 2.750 1.00 0.00 C ATOM 365 C ARG A 22 -18.578 1.072 3.153 1.00 0.00 C ATOM 366 O ARG A 22 -18.888 0.974 4.315 1.00 0.00 O ATOM 367 CB ARG A 22 -16.760 2.744 2.836 1.00 0.00 C ATOM 368 CG ARG A 22 -15.238 2.894 2.784 1.00 0.00 C ATOM 369 CD ARG A 22 -14.882 4.380 2.732 1.00 0.00 C ATOM 370 NE ARG A 22 -13.726 4.633 3.640 1.00 0.00 N ATOM 371 CZ ARG A 22 -12.521 4.696 3.141 1.00 0.00 C ATOM 372 NH1 ARG A 22 -12.233 3.971 2.095 1.00 0.00 N ATOM 373 NH2 ARG A 22 -11.645 5.481 3.706 1.00 0.00 N ATOM 0 H ARG A 22 -16.672 1.522 0.681 1.00 0.00 H new ATOM 0 HA ARG A 22 -16.497 0.664 3.422 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -17.220 3.290 2.013 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -17.149 3.172 3.760 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -14.784 2.429 3.659 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -14.840 2.381 1.909 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -14.631 4.672 1.712 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -15.738 4.983 3.035 1.00 0.00 H new ATOM 0 HE ARG A 22 -13.875 4.756 4.642 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -12.944 3.368 1.681 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -11.297 4.007 1.691 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -11.906 6.032 4.523 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -10.699 5.543 3.330 1.00 0.00 H new ATOM 387 N THR A 23 -19.449 1.030 2.185 1.00 0.00 N ATOM 388 CA THR A 23 -20.889 0.855 2.517 1.00 0.00 C ATOM 389 C THR A 23 -21.168 -0.545 3.076 1.00 0.00 C ATOM 390 O THR A 23 -22.092 -0.729 3.843 1.00 0.00 O ATOM 391 CB THR A 23 -21.711 1.056 1.242 1.00 0.00 C ATOM 392 OG1 THR A 23 -21.086 2.128 0.562 1.00 0.00 O ATOM 393 CG2 THR A 23 -23.113 1.585 1.581 1.00 0.00 C ATOM 0 H THR A 23 -19.231 1.108 1.192 1.00 0.00 H new ATOM 0 HA THR A 23 -21.162 1.586 3.278 1.00 0.00 H new ATOM 0 HB THR A 23 -21.775 0.119 0.689 1.00 0.00 H new ATOM 0 HG1 THR A 23 -21.566 2.310 -0.273 1.00 0.00 H new ATOM 0 HG21 THR A 23 -23.682 1.722 0.662 1.00 0.00 H new ATOM 0 HG22 THR A 23 -23.627 0.869 2.223 1.00 0.00 H new ATOM 0 HG23 THR A 23 -23.026 2.540 2.099 1.00 0.00 H new ATOM 401 N HIS A 24 -20.369 -1.512 2.687 1.00 0.00 N ATOM 402 CA HIS A 24 -20.601 -2.893 3.205 1.00 0.00 C ATOM 403 C HIS A 24 -20.225 -2.971 4.678 1.00 0.00 C ATOM 404 O HIS A 24 -20.149 -4.043 5.247 1.00 0.00 O ATOM 405 CB HIS A 24 -19.711 -3.882 2.430 1.00 0.00 C ATOM 406 CG HIS A 24 -20.304 -4.144 1.044 1.00 0.00 C ATOM 407 ND1 HIS A 24 -21.449 -4.672 0.804 1.00 0.00 N ATOM 408 CD2 HIS A 24 -19.763 -3.877 -0.199 1.00 0.00 C ATOM 409 CE1 HIS A 24 -21.654 -4.749 -0.461 1.00 0.00 C ATOM 410 NE2 HIS A 24 -20.638 -4.265 -1.118 1.00 0.00 N ATOM 0 H HIS A 24 -19.582 -1.406 2.046 1.00 0.00 H new ATOM 0 HA HIS A 24 -21.655 -3.142 3.079 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -18.703 -3.478 2.333 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -19.627 -4.818 2.982 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -22.105 -4.987 1.519 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -18.798 -3.431 -0.389 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -22.544 -5.158 -0.917 1.00 0.00 H new ATOM 418 N THR A 25 -19.998 -1.832 5.271 1.00 0.00 N ATOM 419 CA THR A 25 -19.626 -1.812 6.698 1.00 0.00 C ATOM 420 C THR A 25 -20.873 -1.752 7.560 1.00 0.00 C ATOM 421 O THR A 25 -21.615 -2.708 7.664 1.00 0.00 O ATOM 422 CB THR A 25 -18.805 -0.542 6.941 1.00 0.00 C ATOM 423 OG1 THR A 25 -19.604 0.509 6.460 1.00 0.00 O ATOM 424 CG2 THR A 25 -17.550 -0.515 6.056 1.00 0.00 C ATOM 0 H THR A 25 -20.056 -0.918 4.822 1.00 0.00 H new ATOM 0 HA THR A 25 -19.061 -2.709 6.951 1.00 0.00 H new ATOM 0 HB THR A 25 -18.524 -0.480 7.992 1.00 0.00 H new ATOM 0 HG1 THR A 25 -19.143 0.958 5.721 1.00 0.00 H new ATOM 0 HG21 THR A 25 -16.987 0.398 6.250 1.00 0.00 H new ATOM 0 HG22 THR A 25 -16.927 -1.380 6.282 1.00 0.00 H new ATOM 0 HG23 THR A 25 -17.844 -0.543 5.007 1.00 0.00 H new ATOM 432 N ASP A 26 -21.073 -0.625 8.158 1.00 0.00 N ATOM 433 CA ASP A 26 -22.253 -0.445 9.021 1.00 0.00 C ATOM 434 C ASP A 26 -22.663 1.007 8.977 1.00 0.00 C ATOM 435 O ASP A 26 -23.199 1.549 9.922 1.00 0.00 O ATOM 436 CB ASP A 26 -21.880 -0.825 10.463 1.00 0.00 C ATOM 437 CG ASP A 26 -21.893 -2.349 10.602 1.00 0.00 C ATOM 438 OD1 ASP A 26 -22.842 -2.930 10.103 1.00 0.00 O ATOM 439 OD2 ASP A 26 -20.952 -2.845 11.200 1.00 0.00 O ATOM 0 H ASP A 26 -20.462 0.188 8.085 1.00 0.00 H new ATOM 0 HA ASP A 26 -23.074 -1.075 8.678 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -20.893 -0.434 10.711 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -22.585 -0.378 11.163 1.00 0.00 H new ATOM 444 N VAL A 27 -22.392 1.607 7.855 1.00 0.00 N ATOM 445 CA VAL A 27 -22.736 3.034 7.675 1.00 0.00 C ATOM 446 C VAL A 27 -24.082 3.204 6.961 1.00 0.00 C ATOM 447 O VAL A 27 -24.218 4.006 6.064 1.00 0.00 O ATOM 448 CB VAL A 27 -21.615 3.674 6.842 1.00 0.00 C ATOM 449 CG1 VAL A 27 -21.480 2.930 5.510 1.00 0.00 C ATOM 450 CG2 VAL A 27 -21.940 5.149 6.581 1.00 0.00 C ATOM 0 H VAL A 27 -21.944 1.164 7.052 1.00 0.00 H new ATOM 0 HA VAL A 27 -22.829 3.515 8.649 1.00 0.00 H new ATOM 0 HB VAL A 27 -20.675 3.608 7.390 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -20.685 3.384 4.919 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -21.239 1.884 5.700 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -22.420 2.992 4.962 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -21.142 5.598 5.990 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -22.881 5.223 6.036 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -22.028 5.676 7.531 1.00 0.00 H new ATOM 460 N ARG A 28 -25.045 2.433 7.388 1.00 0.00 N ATOM 461 CA ARG A 28 -26.406 2.503 6.779 1.00 0.00 C ATOM 462 C ARG A 28 -27.434 2.961 7.845 1.00 0.00 C ATOM 463 O ARG A 28 -28.068 2.139 8.474 1.00 0.00 O ATOM 464 CB ARG A 28 -26.794 1.086 6.325 1.00 0.00 C ATOM 465 CG ARG A 28 -26.056 0.743 5.029 1.00 0.00 C ATOM 466 CD ARG A 28 -25.798 -0.765 4.978 1.00 0.00 C ATOM 467 NE ARG A 28 -25.077 -1.090 3.714 1.00 0.00 N ATOM 468 CZ ARG A 28 -25.326 -2.215 3.103 1.00 0.00 C ATOM 469 NH1 ARG A 28 -25.191 -3.334 3.761 1.00 0.00 N ATOM 470 NH2 ARG A 28 -25.702 -2.185 1.854 1.00 0.00 N ATOM 0 H ARG A 28 -24.947 1.751 8.140 1.00 0.00 H new ATOM 0 HA ARG A 28 -26.402 3.204 5.945 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -26.543 0.363 7.101 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -27.871 1.025 6.169 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -26.648 1.052 4.167 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -25.113 1.287 4.979 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -25.207 -1.075 5.840 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -26.741 -1.310 5.025 1.00 0.00 H new ATOM 0 HE ARG A 28 -24.394 -0.437 3.330 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -24.895 -3.319 4.737 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -25.381 -4.223 3.299 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -25.797 -1.291 1.371 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -25.901 -3.055 1.360 1.00 0.00 H new ATOM 484 N PRO A 29 -27.579 4.273 8.039 1.00 0.00 N ATOM 485 CA PRO A 29 -28.529 4.800 9.033 1.00 0.00 C ATOM 486 C PRO A 29 -29.981 4.432 8.723 1.00 0.00 C ATOM 487 O PRO A 29 -30.779 4.260 9.622 1.00 0.00 O ATOM 488 CB PRO A 29 -28.360 6.331 8.971 1.00 0.00 C ATOM 489 CG PRO A 29 -27.228 6.636 7.947 1.00 0.00 C ATOM 490 CD PRO A 29 -26.819 5.303 7.305 1.00 0.00 C ATOM 0 HA PRO A 29 -28.321 4.377 10.016 1.00 0.00 H new ATOM 0 HB2 PRO A 29 -29.292 6.807 8.666 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -28.106 6.729 9.953 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -27.576 7.337 7.188 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -26.376 7.100 8.444 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -27.059 5.287 6.242 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -25.745 5.137 7.391 1.00 0.00 H new ATOM 498 N TYR A 30 -30.303 4.322 7.466 1.00 0.00 N ATOM 499 CA TYR A 30 -31.703 3.967 7.110 1.00 0.00 C ATOM 500 C TYR A 30 -31.999 2.506 7.449 1.00 0.00 C ATOM 501 O TYR A 30 -31.536 1.613 6.778 1.00 0.00 O ATOM 502 CB TYR A 30 -31.886 4.176 5.599 1.00 0.00 C ATOM 503 CG TYR A 30 -31.638 5.647 5.257 1.00 0.00 C ATOM 504 CD1 TYR A 30 -32.552 6.613 5.626 1.00 0.00 C ATOM 505 CD2 TYR A 30 -30.501 6.026 4.576 1.00 0.00 C ATOM 506 CE1 TYR A 30 -32.332 7.940 5.315 1.00 0.00 C ATOM 507 CE2 TYR A 30 -30.281 7.353 4.266 1.00 0.00 C ATOM 508 CZ TYR A 30 -31.194 8.320 4.633 1.00 0.00 C ATOM 509 OH TYR A 30 -30.974 9.647 4.322 1.00 0.00 O ATOM 0 H TYR A 30 -29.668 4.460 6.680 1.00 0.00 H new ATOM 0 HA TYR A 30 -32.386 4.599 7.678 1.00 0.00 H new ATOM 0 HB2 TYR A 30 -31.194 3.541 5.046 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -32.893 3.886 5.300 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -33.446 6.329 6.162 1.00 0.00 H new ATOM 0 HD2 TYR A 30 -29.777 5.280 4.283 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -33.056 8.686 5.608 1.00 0.00 H new ATOM 0 HE2 TYR A 30 -29.386 7.637 3.732 1.00 0.00 H new ATOM 0 HH TYR A 30 -30.124 9.734 3.842 1.00 0.00 H new ATOM 519 N HIS A 31 -32.773 2.302 8.493 1.00 0.00 N ATOM 520 CA HIS A 31 -33.123 0.908 8.910 1.00 0.00 C ATOM 521 C HIS A 31 -34.631 0.680 8.822 1.00 0.00 C ATOM 522 O HIS A 31 -35.406 1.525 9.222 1.00 0.00 O ATOM 523 CB HIS A 31 -32.708 0.729 10.381 1.00 0.00 C ATOM 524 CG HIS A 31 -31.239 0.309 10.466 1.00 0.00 C ATOM 525 ND1 HIS A 31 -30.097 1.017 10.149 1.00 0.00 N flip ATOM 526 CD2 HIS A 31 -30.835 -0.801 10.886 1.00 0.00 C flip ATOM 527 CE1 HIS A 31 -29.008 0.250 10.411 1.00 0.00 C flip ATOM 528 NE2 HIS A 31 -29.566 -0.868 10.869 1.00 0.00 N flip ATOM 0 H HIS A 31 -33.175 3.040 9.071 1.00 0.00 H new ATOM 0 HA HIS A 31 -32.611 0.203 8.254 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -32.860 1.661 10.926 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -33.338 -0.024 10.855 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -31.483 -1.598 11.220 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -27.962 0.486 10.282 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -29.036 -1.685 11.172 1.00 0.00 H new ATOM 536 N CYS A 32 -35.032 -0.458 8.300 1.00 0.00 N ATOM 537 CA CYS A 32 -36.492 -0.715 8.201 1.00 0.00 C ATOM 538 C CYS A 32 -37.123 -0.687 9.590 1.00 0.00 C ATOM 539 O CYS A 32 -36.503 -1.074 10.560 1.00 0.00 O ATOM 540 CB CYS A 32 -36.730 -2.111 7.597 1.00 0.00 C ATOM 541 SG CYS A 32 -38.369 -2.839 7.897 1.00 0.00 S ATOM 0 H CYS A 32 -34.424 -1.198 7.949 1.00 0.00 H new ATOM 0 HA CYS A 32 -36.938 0.055 7.572 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -36.572 -2.051 6.520 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -35.975 -2.790 7.992 1.00 0.00 H new ATOM 546 N THR A 33 -38.343 -0.231 9.664 1.00 0.00 N ATOM 547 CA THR A 33 -39.014 -0.178 10.988 1.00 0.00 C ATOM 548 C THR A 33 -39.482 -1.571 11.407 1.00 0.00 C ATOM 549 O THR A 33 -40.262 -1.718 12.328 1.00 0.00 O ATOM 550 CB THR A 33 -40.227 0.749 10.879 1.00 0.00 C ATOM 551 OG1 THR A 33 -39.691 2.051 10.746 1.00 0.00 O ATOM 552 CG2 THR A 33 -41.009 0.787 12.200 1.00 0.00 C ATOM 0 H THR A 33 -38.896 0.103 8.875 1.00 0.00 H new ATOM 0 HA THR A 33 -38.312 0.193 11.735 1.00 0.00 H new ATOM 0 HB THR A 33 -40.871 0.419 10.064 1.00 0.00 H new ATOM 0 HG1 THR A 33 -40.422 2.699 10.669 1.00 0.00 H new ATOM 0 HG21 THR A 33 -41.866 1.453 12.097 1.00 0.00 H new ATOM 0 HG22 THR A 33 -41.356 -0.216 12.446 1.00 0.00 H new ATOM 0 HG23 THR A 33 -40.360 1.152 12.996 1.00 0.00 H new ATOM 560 N TYR A 34 -38.994 -2.566 10.717 1.00 0.00 N ATOM 561 CA TYR A 34 -39.389 -3.959 11.049 1.00 0.00 C ATOM 562 C TYR A 34 -38.203 -4.908 10.876 1.00 0.00 C ATOM 563 O TYR A 34 -37.650 -5.396 11.841 1.00 0.00 O ATOM 564 CB TYR A 34 -40.515 -4.398 10.095 1.00 0.00 C ATOM 565 CG TYR A 34 -41.669 -3.388 10.148 1.00 0.00 C ATOM 566 CD1 TYR A 34 -41.618 -2.221 9.412 1.00 0.00 C ATOM 567 CD2 TYR A 34 -42.791 -3.646 10.911 1.00 0.00 C ATOM 568 CE1 TYR A 34 -42.672 -1.331 9.435 1.00 0.00 C ATOM 569 CE2 TYR A 34 -43.844 -2.753 10.934 1.00 0.00 C ATOM 570 CZ TYR A 34 -43.791 -1.589 10.196 1.00 0.00 C ATOM 571 OH TYR A 34 -44.845 -0.698 10.219 1.00 0.00 O ATOM 0 H TYR A 34 -38.340 -2.472 9.940 1.00 0.00 H new ATOM 0 HA TYR A 34 -39.725 -3.994 12.085 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -40.132 -4.473 9.077 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -40.874 -5.389 10.374 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -40.746 -2.003 8.813 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -42.845 -4.553 11.494 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -42.619 -0.424 8.851 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -44.716 -2.968 11.534 1.00 0.00 H new ATOM 0 HH TYR A 34 -45.342 -0.757 9.376 1.00 0.00 H new ATOM 581 N CYS A 35 -37.836 -5.149 9.645 1.00 0.00 N ATOM 582 CA CYS A 35 -36.687 -6.063 9.388 1.00 0.00 C ATOM 583 C CYS A 35 -35.439 -5.589 10.114 1.00 0.00 C ATOM 584 O CYS A 35 -35.504 -4.760 11.001 1.00 0.00 O ATOM 585 CB CYS A 35 -36.367 -6.053 7.881 1.00 0.00 C ATOM 586 SG CYS A 35 -37.696 -6.411 6.726 1.00 0.00 S ATOM 0 H CYS A 35 -38.278 -4.756 8.814 1.00 0.00 H new ATOM 0 HA CYS A 35 -36.963 -7.058 9.738 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -35.966 -5.070 7.633 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -35.570 -6.776 7.705 1.00 0.00 H new ATOM 591 N ASN A 36 -34.324 -6.140 9.713 1.00 0.00 N ATOM 592 CA ASN A 36 -33.032 -5.766 10.333 1.00 0.00 C ATOM 593 C ASN A 36 -32.084 -5.272 9.250 1.00 0.00 C ATOM 594 O ASN A 36 -30.918 -5.033 9.493 1.00 0.00 O ATOM 595 CB ASN A 36 -32.430 -7.014 10.996 1.00 0.00 C ATOM 596 CG ASN A 36 -31.144 -6.625 11.727 1.00 0.00 C ATOM 597 OD1 ASN A 36 -31.114 -5.693 12.504 1.00 0.00 O ATOM 598 ND2 ASN A 36 -30.057 -7.314 11.505 1.00 0.00 N ATOM 0 H ASN A 36 -34.259 -6.840 8.974 1.00 0.00 H new ATOM 0 HA ASN A 36 -33.183 -4.981 11.074 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -33.143 -7.448 11.696 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -32.219 -7.774 10.244 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -29.190 -7.068 11.983 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -30.075 -8.099 10.853 1.00 0.00 H new ATOM 605 N PHE A 37 -32.620 -5.132 8.062 1.00 0.00 N ATOM 606 CA PHE A 37 -31.793 -4.657 6.927 1.00 0.00 C ATOM 607 C PHE A 37 -31.664 -3.144 6.951 1.00 0.00 C ATOM 608 O PHE A 37 -32.503 -2.458 7.510 1.00 0.00 O ATOM 609 CB PHE A 37 -32.491 -5.073 5.622 1.00 0.00 C ATOM 610 CG PHE A 37 -31.461 -5.127 4.492 1.00 0.00 C ATOM 611 CD1 PHE A 37 -30.556 -6.172 4.416 1.00 0.00 C ATOM 612 CD2 PHE A 37 -31.423 -4.135 3.529 1.00 0.00 C ATOM 613 CE1 PHE A 37 -29.630 -6.221 3.394 1.00 0.00 C ATOM 614 CE2 PHE A 37 -30.497 -4.187 2.508 1.00 0.00 C ATOM 615 CZ PHE A 37 -29.602 -5.229 2.441 1.00 0.00 C ATOM 0 H PHE A 37 -33.595 -5.328 7.837 1.00 0.00 H new ATOM 0 HA PHE A 37 -30.796 -5.093 7.000 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -32.965 -6.047 5.744 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -33.281 -4.363 5.376 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -30.575 -6.954 5.161 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -32.123 -3.314 3.577 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -28.927 -7.039 3.342 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -30.475 -3.408 1.760 1.00 0.00 H new ATOM 0 HZ PHE A 37 -28.878 -5.269 1.641 1.00 0.00 H new ATOM 625 N SER A 38 -30.616 -2.647 6.347 1.00 0.00 N ATOM 626 CA SER A 38 -30.416 -1.185 6.327 1.00 0.00 C ATOM 627 C SER A 38 -29.878 -0.731 4.979 1.00 0.00 C ATOM 628 O SER A 38 -29.221 -1.483 4.287 1.00 0.00 O ATOM 629 CB SER A 38 -29.402 -0.827 7.414 1.00 0.00 C ATOM 630 OG SER A 38 -29.597 0.560 7.624 1.00 0.00 O ATOM 0 H SER A 38 -29.899 -3.194 5.872 1.00 0.00 H new ATOM 0 HA SER A 38 -31.371 -0.689 6.502 1.00 0.00 H new ATOM 0 HB2 SER A 38 -29.578 -1.397 8.326 1.00 0.00 H new ATOM 0 HB3 SER A 38 -28.382 -1.043 7.095 1.00 0.00 H new ATOM 0 HG SER A 38 -30.167 0.695 8.410 1.00 0.00 H new ATOM 636 N PHE A 39 -30.173 0.496 4.638 1.00 0.00 N ATOM 637 CA PHE A 39 -29.701 1.043 3.344 1.00 0.00 C ATOM 638 C PHE A 39 -28.855 2.292 3.560 1.00 0.00 C ATOM 639 O PHE A 39 -28.966 2.957 4.571 1.00 0.00 O ATOM 640 CB PHE A 39 -30.940 1.414 2.530 1.00 0.00 C ATOM 641 CG PHE A 39 -32.027 0.364 2.776 1.00 0.00 C ATOM 642 CD1 PHE A 39 -32.754 0.374 3.953 1.00 0.00 C ATOM 643 CD2 PHE A 39 -32.303 -0.603 1.826 1.00 0.00 C ATOM 644 CE1 PHE A 39 -33.742 -0.564 4.174 1.00 0.00 C ATOM 645 CE2 PHE A 39 -33.292 -1.541 2.050 1.00 0.00 C ATOM 646 CZ PHE A 39 -34.011 -1.519 3.223 1.00 0.00 C ATOM 0 H PHE A 39 -30.723 1.141 5.206 1.00 0.00 H new ATOM 0 HA PHE A 39 -29.088 0.303 2.829 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -31.298 2.402 2.818 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -30.694 1.461 1.469 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -32.547 1.121 4.705 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -31.742 -0.625 0.904 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -34.305 -0.548 5.096 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -33.501 -2.293 1.303 1.00 0.00 H new ATOM 0 HZ PHE A 39 -34.786 -2.251 3.396 1.00 0.00 H new ATOM 656 N LYS A 40 -28.021 2.584 2.606 1.00 0.00 N ATOM 657 CA LYS A 40 -27.154 3.780 2.726 1.00 0.00 C ATOM 658 C LYS A 40 -27.889 5.029 2.252 1.00 0.00 C ATOM 659 O LYS A 40 -27.485 6.135 2.553 1.00 0.00 O ATOM 660 CB LYS A 40 -25.921 3.542 1.836 1.00 0.00 C ATOM 661 CG LYS A 40 -25.038 4.803 1.775 1.00 0.00 C ATOM 662 CD LYS A 40 -24.642 5.217 3.191 1.00 0.00 C ATOM 663 CE LYS A 40 -23.406 6.117 3.126 1.00 0.00 C ATOM 664 NZ LYS A 40 -23.424 7.108 4.239 1.00 0.00 N ATOM 0 H LYS A 40 -27.903 2.045 1.748 1.00 0.00 H new ATOM 0 HA LYS A 40 -26.869 3.933 3.767 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -25.341 2.705 2.226 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -26.240 3.267 0.831 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -24.146 4.607 1.179 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -25.577 5.614 1.285 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -25.466 5.745 3.672 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -24.432 4.334 3.795 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -22.503 5.510 3.186 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -23.377 6.637 2.168 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -23.631 8.054 3.859 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -24.157 6.844 4.927 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -22.496 7.119 4.709 1.00 0.00 H new ATOM 678 N THR A 41 -28.958 4.825 1.525 1.00 0.00 N ATOM 679 CA THR A 41 -29.738 5.984 1.017 1.00 0.00 C ATOM 680 C THR A 41 -31.209 5.865 1.382 1.00 0.00 C ATOM 681 O THR A 41 -31.707 4.786 1.634 1.00 0.00 O ATOM 682 CB THR A 41 -29.612 6.007 -0.506 1.00 0.00 C ATOM 683 OG1 THR A 41 -30.457 4.969 -0.964 1.00 0.00 O ATOM 684 CG2 THR A 41 -28.200 5.578 -0.939 1.00 0.00 C ATOM 0 H THR A 41 -29.320 3.908 1.264 1.00 0.00 H new ATOM 0 HA THR A 41 -29.348 6.897 1.466 1.00 0.00 H new ATOM 0 HB THR A 41 -29.843 7.003 -0.885 1.00 0.00 H new ATOM 0 HG1 THR A 41 -30.425 4.929 -1.943 1.00 0.00 H new ATOM 0 HG21 THR A 41 -28.130 5.601 -2.027 1.00 0.00 H new ATOM 0 HG22 THR A 41 -27.466 6.262 -0.514 1.00 0.00 H new ATOM 0 HG23 THR A 41 -28.002 4.567 -0.584 1.00 0.00 H new ATOM 692 N LYS A 42 -31.876 6.984 1.405 1.00 0.00 N ATOM 693 CA LYS A 42 -33.308 6.973 1.747 1.00 0.00 C ATOM 694 C LYS A 42 -34.139 6.498 0.564 1.00 0.00 C ATOM 695 O LYS A 42 -35.269 6.083 0.723 1.00 0.00 O ATOM 696 CB LYS A 42 -33.731 8.402 2.111 1.00 0.00 C ATOM 697 CG LYS A 42 -35.080 8.357 2.831 1.00 0.00 C ATOM 698 CD LYS A 42 -35.516 9.784 3.168 1.00 0.00 C ATOM 699 CE LYS A 42 -36.408 9.755 4.410 1.00 0.00 C ATOM 700 NZ LYS A 42 -37.349 10.910 4.402 1.00 0.00 N ATOM 0 H LYS A 42 -31.483 7.903 1.200 1.00 0.00 H new ATOM 0 HA LYS A 42 -33.471 6.294 2.584 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -32.979 8.865 2.750 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -33.805 9.013 1.211 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -35.827 7.875 2.200 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -35.000 7.763 3.742 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -34.643 10.412 3.347 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -36.056 10.221 2.328 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -36.969 8.821 4.441 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -35.792 9.786 5.309 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -37.948 10.876 5.252 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -36.808 11.798 4.395 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -37.949 10.863 3.554 1.00 0.00 H new ATOM 714 N GLY A 43 -33.566 6.570 -0.606 1.00 0.00 N ATOM 715 CA GLY A 43 -34.316 6.124 -1.811 1.00 0.00 C ATOM 716 C GLY A 43 -34.670 4.643 -1.685 1.00 0.00 C ATOM 717 O GLY A 43 -35.828 4.272 -1.710 1.00 0.00 O ATOM 0 H GLY A 43 -32.621 6.915 -0.778 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -35.224 6.716 -1.924 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -33.715 6.288 -2.705 1.00 0.00 H new ATOM 721 N ASN A 44 -33.663 3.828 -1.551 1.00 0.00 N ATOM 722 CA ASN A 44 -33.912 2.377 -1.422 1.00 0.00 C ATOM 723 C ASN A 44 -34.919 2.099 -0.313 1.00 0.00 C ATOM 724 O ASN A 44 -35.651 1.131 -0.366 1.00 0.00 O ATOM 725 CB ASN A 44 -32.584 1.692 -1.073 1.00 0.00 C ATOM 726 CG ASN A 44 -31.741 1.550 -2.342 1.00 0.00 C ATOM 727 OD1 ASN A 44 -32.099 2.034 -3.396 1.00 0.00 O ATOM 728 ND2 ASN A 44 -30.614 0.895 -2.282 1.00 0.00 N ATOM 0 H ASN A 44 -32.682 4.108 -1.526 1.00 0.00 H new ATOM 0 HA ASN A 44 -34.315 1.996 -2.360 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -32.045 2.276 -0.328 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -32.771 0.712 -0.635 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -30.039 0.792 -3.118 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -30.308 0.486 -1.399 1.00 0.00 H new ATOM 735 N LEU A 45 -34.939 2.953 0.674 1.00 0.00 N ATOM 736 CA LEU A 45 -35.889 2.751 1.787 1.00 0.00 C ATOM 737 C LEU A 45 -37.311 2.751 1.243 1.00 0.00 C ATOM 738 O LEU A 45 -38.025 1.773 1.358 1.00 0.00 O ATOM 739 CB LEU A 45 -35.720 3.927 2.769 1.00 0.00 C ATOM 740 CG LEU A 45 -36.248 3.548 4.173 1.00 0.00 C ATOM 741 CD1 LEU A 45 -37.718 3.101 4.083 1.00 0.00 C ATOM 742 CD2 LEU A 45 -35.382 2.417 4.769 1.00 0.00 C ATOM 0 H LEU A 45 -34.340 3.775 0.752 1.00 0.00 H new ATOM 0 HA LEU A 45 -35.698 1.801 2.287 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -34.668 4.205 2.834 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -36.258 4.799 2.396 1.00 0.00 H new ATOM 0 HG LEU A 45 -36.189 4.421 4.824 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -38.079 2.837 5.077 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -38.322 3.915 3.682 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -37.795 2.234 3.426 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -35.758 2.154 5.758 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -35.427 1.543 4.119 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -34.349 2.755 4.852 1.00 0.00 H new ATOM 754 N THR A 46 -37.696 3.848 0.649 1.00 0.00 N ATOM 755 CA THR A 46 -39.064 3.928 0.092 1.00 0.00 C ATOM 756 C THR A 46 -39.345 2.712 -0.775 1.00 0.00 C ATOM 757 O THR A 46 -40.461 2.233 -0.839 1.00 0.00 O ATOM 758 CB THR A 46 -39.164 5.187 -0.774 1.00 0.00 C ATOM 759 OG1 THR A 46 -38.845 6.261 0.090 1.00 0.00 O ATOM 760 CG2 THR A 46 -40.617 5.448 -1.193 1.00 0.00 C ATOM 0 H THR A 46 -37.123 4.683 0.529 1.00 0.00 H new ATOM 0 HA THR A 46 -39.787 3.962 0.907 1.00 0.00 H new ATOM 0 HB THR A 46 -38.526 5.083 -1.652 1.00 0.00 H new ATOM 0 HG1 THR A 46 -38.889 7.105 -0.407 1.00 0.00 H new ATOM 0 HG21 THR A 46 -40.663 6.347 -1.807 1.00 0.00 H new ATOM 0 HG22 THR A 46 -40.989 4.598 -1.766 1.00 0.00 H new ATOM 0 HG23 THR A 46 -41.233 5.584 -0.304 1.00 0.00 H new ATOM 768 N LYS A 47 -38.322 2.233 -1.428 1.00 0.00 N ATOM 769 CA LYS A 47 -38.507 1.047 -2.297 1.00 0.00 C ATOM 770 C LYS A 47 -38.943 -0.155 -1.470 1.00 0.00 C ATOM 771 O LYS A 47 -39.820 -0.899 -1.864 1.00 0.00 O ATOM 772 CB LYS A 47 -37.164 0.724 -2.969 1.00 0.00 C ATOM 773 CG LYS A 47 -37.429 0.083 -4.332 1.00 0.00 C ATOM 774 CD LYS A 47 -36.093 -0.250 -4.999 1.00 0.00 C ATOM 775 CE LYS A 47 -36.357 -1.045 -6.278 1.00 0.00 C ATOM 776 NZ LYS A 47 -35.326 -0.733 -7.307 1.00 0.00 N ATOM 0 H LYS A 47 -37.375 2.611 -1.395 1.00 0.00 H new ATOM 0 HA LYS A 47 -39.274 1.261 -3.041 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -36.575 1.633 -3.089 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -36.583 0.048 -2.342 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -38.025 -0.822 -4.212 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -38.004 0.762 -4.961 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -35.550 0.666 -5.231 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -35.467 -0.828 -4.319 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -36.349 -2.113 -6.058 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -37.348 -0.807 -6.664 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -35.519 -1.281 -8.170 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -35.353 0.283 -7.529 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -34.385 -0.983 -6.942 1.00 0.00 H new ATOM 790 N HIS A 48 -38.321 -0.325 -0.335 1.00 0.00 N ATOM 791 CA HIS A 48 -38.688 -1.473 0.529 1.00 0.00 C ATOM 792 C HIS A 48 -40.073 -1.263 1.133 1.00 0.00 C ATOM 793 O HIS A 48 -40.694 -2.195 1.605 1.00 0.00 O ATOM 794 CB HIS A 48 -37.650 -1.585 1.661 1.00 0.00 C ATOM 795 CG HIS A 48 -38.079 -2.676 2.641 1.00 0.00 C ATOM 796 ND1 HIS A 48 -38.439 -3.857 2.313 1.00 0.00 N ATOM 797 CD2 HIS A 48 -38.148 -2.647 4.029 1.00 0.00 C ATOM 798 CE1 HIS A 48 -38.718 -4.556 3.345 1.00 0.00 C ATOM 799 NE2 HIS A 48 -38.554 -3.853 4.442 1.00 0.00 N ATOM 0 H HIS A 48 -37.581 0.278 0.026 1.00 0.00 H new ATOM 0 HA HIS A 48 -38.703 -2.385 -0.067 1.00 0.00 H new ATOM 0 HB2 HIS A 48 -36.669 -1.819 1.247 1.00 0.00 H new ATOM 0 HB3 HIS A 48 -37.558 -0.631 2.180 1.00 0.00 H new ATOM 0 HD1 HIS A 48 -38.496 -4.197 1.353 1.00 0.00 H new ATOM 0 HD2 HIS A 48 -37.916 -1.802 4.661 1.00 0.00 H new ATOM 0 HE1 HIS A 48 -39.044 -5.585 3.319 1.00 0.00 H new ATOM 807 N MET A 49 -40.536 -0.039 1.105 1.00 0.00 N ATOM 808 CA MET A 49 -41.880 0.243 1.673 1.00 0.00 C ATOM 809 C MET A 49 -42.957 0.059 0.611 1.00 0.00 C ATOM 810 O MET A 49 -44.045 -0.397 0.903 1.00 0.00 O ATOM 811 CB MET A 49 -41.922 1.702 2.157 1.00 0.00 C ATOM 812 CG MET A 49 -40.857 1.912 3.235 1.00 0.00 C ATOM 813 SD MET A 49 -40.701 0.646 4.519 1.00 0.00 S ATOM 814 CE MET A 49 -41.588 1.533 5.824 1.00 0.00 C ATOM 0 H MET A 49 -40.045 0.766 0.717 1.00 0.00 H new ATOM 0 HA MET A 49 -42.064 -0.446 2.498 1.00 0.00 H new ATOM 0 HB2 MET A 49 -41.747 2.379 1.321 1.00 0.00 H new ATOM 0 HB3 MET A 49 -42.909 1.936 2.555 1.00 0.00 H new ATOM 0 HG2 MET A 49 -39.891 2.007 2.739 1.00 0.00 H new ATOM 0 HG3 MET A 49 -41.059 2.864 3.725 1.00 0.00 H new ATOM 0 HE1 MET A 49 -41.613 0.923 6.727 1.00 0.00 H new ATOM 0 HE2 MET A 49 -41.079 2.473 6.036 1.00 0.00 H new ATOM 0 HE3 MET A 49 -42.607 1.738 5.497 1.00 0.00 H new ATOM 824 N LYS A 50 -42.634 0.421 -0.605 1.00 0.00 N ATOM 825 CA LYS A 50 -43.629 0.272 -1.698 1.00 0.00 C ATOM 826 C LYS A 50 -44.325 -1.077 -1.601 1.00 0.00 C ATOM 827 O LYS A 50 -45.535 -1.160 -1.652 1.00 0.00 O ATOM 828 CB LYS A 50 -42.891 0.352 -3.043 1.00 0.00 C ATOM 829 CG LYS A 50 -43.906 0.204 -4.180 1.00 0.00 C ATOM 830 CD LYS A 50 -43.219 0.516 -5.511 1.00 0.00 C ATOM 831 CE LYS A 50 -42.059 -0.460 -5.719 1.00 0.00 C ATOM 832 NZ LYS A 50 -41.755 -0.607 -7.170 1.00 0.00 N ATOM 0 H LYS A 50 -41.732 0.809 -0.882 1.00 0.00 H new ATOM 0 HA LYS A 50 -44.375 1.063 -1.616 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -42.367 1.304 -3.128 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -42.138 -0.434 -3.106 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -44.310 -0.808 -4.194 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -44.747 0.880 -4.024 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -43.932 0.432 -6.331 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -42.851 1.542 -5.513 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -41.175 -0.102 -5.191 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -42.313 -1.431 -5.294 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -40.966 -1.273 -7.294 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -42.594 -0.970 -7.666 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -41.493 0.318 -7.565 1.00 0.00 H new ATOM 846 N SER A 51 -43.543 -2.110 -1.464 1.00 0.00 N ATOM 847 CA SER A 51 -44.137 -3.460 -1.361 1.00 0.00 C ATOM 848 C SER A 51 -45.039 -3.546 -0.138 1.00 0.00 C ATOM 849 O SER A 51 -44.736 -2.990 0.899 1.00 0.00 O ATOM 850 CB SER A 51 -42.998 -4.479 -1.210 1.00 0.00 C ATOM 851 OG SER A 51 -43.558 -5.699 -1.671 1.00 0.00 O ATOM 0 H SER A 51 -42.525 -2.074 -1.420 1.00 0.00 H new ATOM 0 HA SER A 51 -44.728 -3.667 -2.253 1.00 0.00 H new ATOM 0 HB2 SER A 51 -42.127 -4.193 -1.800 1.00 0.00 H new ATOM 0 HB3 SER A 51 -42.669 -4.558 -0.174 1.00 0.00 H new ATOM 0 HG SER A 51 -42.887 -6.411 -1.609 1.00 0.00 H new ATOM 857 N LYS A 52 -46.134 -4.239 -0.277 1.00 0.00 N ATOM 858 CA LYS A 52 -47.062 -4.366 0.873 1.00 0.00 C ATOM 859 C LYS A 52 -46.487 -5.298 1.936 1.00 0.00 C ATOM 860 O LYS A 52 -47.217 -6.004 2.605 1.00 0.00 O ATOM 861 CB LYS A 52 -48.386 -4.948 0.362 1.00 0.00 C ATOM 862 CG LYS A 52 -48.136 -6.346 -0.205 1.00 0.00 C ATOM 863 CD LYS A 52 -49.197 -6.655 -1.263 1.00 0.00 C ATOM 864 CE LYS A 52 -50.586 -6.523 -0.634 1.00 0.00 C ATOM 865 NZ LYS A 52 -51.618 -7.125 -1.523 1.00 0.00 N ATOM 0 H LYS A 52 -46.422 -4.718 -1.130 1.00 0.00 H new ATOM 0 HA LYS A 52 -47.213 -3.384 1.320 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -49.113 -4.996 1.173 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -48.809 -4.301 -0.407 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -47.140 -6.401 -0.644 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -48.174 -7.088 0.593 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -49.099 -5.970 -2.105 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -49.056 -7.663 -1.654 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -50.601 -7.017 0.337 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -50.815 -5.472 -0.460 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -52.555 -7.028 -1.083 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -51.614 -6.635 -2.441 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -51.406 -8.133 -1.668 1.00 0.00 H new ATOM 879 N ALA A 53 -45.188 -5.284 2.074 1.00 0.00 N ATOM 880 CA ALA A 53 -44.552 -6.161 3.085 1.00 0.00 C ATOM 881 C ALA A 53 -45.119 -5.882 4.469 1.00 0.00 C ATOM 882 O ALA A 53 -46.053 -6.526 4.901 1.00 0.00 O ATOM 883 CB ALA A 53 -43.045 -5.871 3.099 1.00 0.00 C ATOM 0 H ALA A 53 -44.547 -4.705 1.531 1.00 0.00 H new ATOM 0 HA ALA A 53 -44.747 -7.203 2.829 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -42.559 -6.508 3.838 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -42.626 -6.074 2.113 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -42.878 -4.825 3.356 1.00 0.00 H new ATOM 889 N HIS A 54 -44.544 -4.923 5.144 1.00 0.00 N ATOM 890 CA HIS A 54 -45.044 -4.596 6.497 1.00 0.00 C ATOM 891 C HIS A 54 -44.865 -3.116 6.818 1.00 0.00 C ATOM 892 O HIS A 54 -44.042 -2.753 7.634 1.00 0.00 O ATOM 893 CB HIS A 54 -44.255 -5.423 7.515 1.00 0.00 C ATOM 894 CG HIS A 54 -42.796 -5.562 7.061 1.00 0.00 C ATOM 895 ND1 HIS A 54 -42.247 -6.661 6.710 1.00 0.00 N ATOM 896 CD2 HIS A 54 -41.779 -4.610 6.994 1.00 0.00 C ATOM 897 CE1 HIS A 54 -41.010 -6.491 6.444 1.00 0.00 C ATOM 898 NE2 HIS A 54 -40.666 -5.239 6.602 1.00 0.00 N ATOM 0 H HIS A 54 -43.759 -4.361 4.816 1.00 0.00 H new ATOM 0 HA HIS A 54 -46.109 -4.825 6.540 1.00 0.00 H new ATOM 0 HB2 HIS A 54 -44.296 -4.945 8.494 1.00 0.00 H new ATOM 0 HB3 HIS A 54 -44.706 -6.409 7.623 1.00 0.00 H new ATOM 0 HD1 HIS A 54 -42.733 -7.556 6.650 1.00 0.00 H new ATOM 0 HD2 HIS A 54 -41.873 -3.558 7.218 1.00 0.00 H new ATOM 0 HE1 HIS A 54 -40.338 -7.276 6.130 1.00 0.00 H new ATOM 906 N SER A 55 -45.649 -2.291 6.167 1.00 0.00 N ATOM 907 CA SER A 55 -45.553 -0.825 6.412 1.00 0.00 C ATOM 908 C SER A 55 -46.816 -0.312 7.093 1.00 0.00 C ATOM 909 O SER A 55 -46.841 -0.119 8.292 1.00 0.00 O ATOM 910 CB SER A 55 -45.398 -0.117 5.056 1.00 0.00 C ATOM 911 OG SER A 55 -45.367 1.263 5.388 1.00 0.00 O ATOM 0 H SER A 55 -46.348 -2.572 5.479 1.00 0.00 H new ATOM 0 HA SER A 55 -44.699 -0.623 7.058 1.00 0.00 H new ATOM 0 HB2 SER A 55 -44.485 -0.425 4.547 1.00 0.00 H new ATOM 0 HB3 SER A 55 -46.228 -0.348 4.388 1.00 0.00 H new ATOM 0 HG SER A 55 -45.267 1.794 4.570 1.00 0.00 H new ATOM 917 N LYS A 56 -47.843 -0.099 6.311 1.00 0.00 N ATOM 918 CA LYS A 56 -49.116 0.400 6.890 1.00 0.00 C ATOM 919 C LYS A 56 -50.308 -0.267 6.215 1.00 0.00 C ATOM 920 O LYS A 56 -50.514 -1.457 6.344 1.00 0.00 O ATOM 921 CB LYS A 56 -49.199 1.918 6.654 1.00 0.00 C ATOM 922 CG LYS A 56 -47.973 2.596 7.278 1.00 0.00 C ATOM 923 CD LYS A 56 -48.093 4.120 7.128 1.00 0.00 C ATOM 924 CE LYS A 56 -47.347 4.566 5.867 1.00 0.00 C ATOM 925 NZ LYS A 56 -47.918 3.907 4.658 1.00 0.00 N ATOM 0 H LYS A 56 -47.851 -0.249 5.302 1.00 0.00 H new ATOM 0 HA LYS A 56 -49.139 0.170 7.955 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -49.241 2.130 5.586 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -50.113 2.317 7.094 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -47.895 2.330 8.332 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -47.063 2.243 6.792 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -49.142 4.409 7.065 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -47.678 4.617 8.005 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -47.413 5.649 5.763 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -46.289 4.319 5.957 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -47.584 4.399 3.804 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -47.612 2.913 4.627 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -48.956 3.949 4.698 1.00 0.00 H new ATOM 939 N LYS A 57 -51.074 0.513 5.504 1.00 0.00 N ATOM 940 CA LYS A 57 -52.251 -0.053 4.816 1.00 0.00 C ATOM 941 C LYS A 57 -51.827 -0.917 3.634 1.00 0.00 C ATOM 942 O LYS A 57 -51.646 -2.101 3.865 1.00 0.00 O ATOM 943 CB LYS A 57 -53.115 1.106 4.299 1.00 0.00 C ATOM 944 CG LYS A 57 -54.162 1.458 5.358 1.00 0.00 C ATOM 945 CD LYS A 57 -54.953 2.684 4.895 1.00 0.00 C ATOM 946 CE LYS A 57 -56.095 2.944 5.879 1.00 0.00 C ATOM 947 NZ LYS A 57 -55.556 3.342 7.210 1.00 0.00 N ATOM 948 OXT LYS A 57 -51.708 -0.345 2.561 1.00 0.00 O ATOM 0 H LYS A 57 -50.931 1.514 5.374 1.00 0.00 H new ATOM 0 HA LYS A 57 -52.808 -0.674 5.518 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -52.491 1.973 4.083 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -53.603 0.825 3.366 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -54.834 0.615 5.516 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -53.677 1.662 6.312 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -54.299 3.554 4.839 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -55.350 2.519 3.893 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -56.744 3.730 5.493 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -56.706 2.047 5.981 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -56.329 3.709 7.802 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -55.128 2.515 7.673 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -54.835 4.081 7.086 1.00 0.00 H new TER 962 LYS A 57 HETATM 963 ZN ZN A 60 -20.448 -4.136 -3.085 1.00 0.00 ZN HETATM 964 ZN ZN A 61 -38.846 -4.463 6.326 1.00 0.00 ZN