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 31 HIS : no HD1:sc= -5.51! C(o=-7!,f=-10!) USER MOD Set 1.2: A 38 SER OG : rot -149:sc= -1.48 USER MOD Single : A 1 LYS N :NH3+ -179:sc= -0.647 (180deg=-0.702) 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+ -169:sc= -5.66! (180deg=-6.01!) USER MOD Single : A 13 LYS NZ :NH3+ 167:sc= 0 (180deg=-0.235) USER MOD Single : A 15 SER OG : rot 180:sc= -0.479 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= 0.00188 USER MOD Single : A 25 THR OG1 : rot -89:sc= -0.0356! 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 30:sc=-0.00104 USER MOD Single : A 36 ASN :FLIP amide:sc= -1.67 F(o=-3.8!,f=-1.7) USER MOD Single : A 40 LYS NZ :NH3+ -155:sc= -0.169 (180deg=-0.989) USER MOD Single : A 41 THR OG1 : rot 180:sc= 0 USER MOD Single : A 42 LYS NZ :NH3+ -162:sc=-0.00456 (180deg=-0.0832) USER MOD Single : A 44 ASN :FLIP amide:sc=-0.00849 F(o=-1.8!,f=-0.0085) USER MOD Single : A 46 THR OG1 : rot 180:sc= 0.00508 USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 50 LYS NZ :NH3+ -168:sc= 0 (180deg=-0.083) USER MOD Single : A 51 SER OG : rot 180:sc= -0.493 USER MOD Single : A 52 LYS NZ :NH3+ 145:sc= -0.224 (180deg=-1.06) USER MOD Single : A 55 SER OG : rot 148:sc= 0.836 USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -9.311 -5.557 -9.901 1.00 0.00 N ATOM 2 CA LYS A 1 -8.668 -4.752 -8.835 1.00 0.00 C ATOM 3 C LYS A 1 -9.727 -4.015 -8.021 1.00 0.00 C ATOM 4 O LYS A 1 -9.414 -3.145 -7.233 1.00 0.00 O ATOM 5 CB LYS A 1 -7.725 -3.711 -9.459 1.00 0.00 C ATOM 6 CG LYS A 1 -6.687 -4.428 -10.326 1.00 0.00 C ATOM 7 CD LYS A 1 -5.571 -3.445 -10.687 1.00 0.00 C ATOM 8 CE LYS A 1 -4.365 -3.697 -9.776 1.00 0.00 C ATOM 9 NZ LYS A 1 -3.423 -2.542 -9.819 1.00 0.00 N ATOM 0 H1 LYS A 1 -8.581 -6.068 -10.438 1.00 0.00 H new ATOM 0 H2 LYS A 1 -9.967 -6.240 -9.472 1.00 0.00 H new ATOM 0 H3 LYS A 1 -9.836 -4.928 -10.542 1.00 0.00 H new ATOM 0 HA LYS A 1 -8.106 -5.426 -8.189 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -8.293 -3.003 -10.062 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -7.229 -3.137 -8.677 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -6.276 -5.283 -9.790 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -7.155 -4.814 -11.231 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -5.285 -3.568 -11.732 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -5.922 -2.419 -10.571 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -4.703 -3.859 -8.753 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -3.850 -4.605 -10.089 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -2.613 -2.732 -9.195 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -3.086 -2.405 -10.793 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -3.913 -1.682 -9.498 1.00 0.00 H new ATOM 25 N TYR A 2 -10.964 -4.376 -8.230 1.00 0.00 N ATOM 26 CA TYR A 2 -12.054 -3.705 -7.477 1.00 0.00 C ATOM 27 C TYR A 2 -13.286 -4.598 -7.390 1.00 0.00 C ATOM 28 O TYR A 2 -14.399 -4.150 -7.612 1.00 0.00 O ATOM 29 CB TYR A 2 -12.431 -2.418 -8.213 1.00 0.00 C ATOM 30 CG TYR A 2 -11.222 -1.479 -8.242 1.00 0.00 C ATOM 31 CD1 TYR A 2 -10.892 -0.727 -7.133 1.00 0.00 C ATOM 32 CD2 TYR A 2 -10.444 -1.374 -9.377 1.00 0.00 C ATOM 33 CE1 TYR A 2 -9.801 0.118 -7.159 1.00 0.00 C ATOM 34 CE2 TYR A 2 -9.353 -0.529 -9.402 1.00 0.00 C ATOM 35 CZ TYR A 2 -9.023 0.224 -8.293 1.00 0.00 C ATOM 36 OH TYR A 2 -7.932 1.069 -8.320 1.00 0.00 O ATOM 0 H TYR A 2 -11.262 -5.100 -8.884 1.00 0.00 H new ATOM 0 HA TYR A 2 -11.706 -3.492 -6.466 1.00 0.00 H new ATOM 0 HB2 TYR A 2 -12.752 -2.647 -9.229 1.00 0.00 H new ATOM 0 HB3 TYR A 2 -13.271 -1.933 -7.715 1.00 0.00 H new ATOM 0 HD1 TYR A 2 -11.492 -0.800 -6.238 1.00 0.00 H new ATOM 0 HD2 TYR A 2 -10.691 -1.957 -10.252 1.00 0.00 H new ATOM 0 HE1 TYR A 2 -9.554 0.701 -6.284 1.00 0.00 H new ATOM 0 HE2 TYR A 2 -8.752 -0.456 -10.297 1.00 0.00 H new ATOM 0 HH TYR A 2 -7.499 1.017 -9.198 1.00 0.00 H new ATOM 46 N ILE A 3 -13.059 -5.850 -7.081 1.00 0.00 N ATOM 47 CA ILE A 3 -14.190 -6.806 -6.969 1.00 0.00 C ATOM 48 C ILE A 3 -14.444 -7.145 -5.504 1.00 0.00 C ATOM 49 O ILE A 3 -13.666 -7.854 -4.895 1.00 0.00 O ATOM 50 CB ILE A 3 -13.818 -8.097 -7.712 1.00 0.00 C ATOM 51 CG1 ILE A 3 -13.713 -7.829 -9.220 1.00 0.00 C ATOM 52 CG2 ILE A 3 -14.938 -9.130 -7.478 1.00 0.00 C ATOM 53 CD1 ILE A 3 -12.505 -6.926 -9.519 1.00 0.00 C ATOM 0 H ILE A 3 -12.137 -6.247 -6.902 1.00 0.00 H new ATOM 0 HA ILE A 3 -15.086 -6.357 -7.398 1.00 0.00 H new ATOM 0 HB ILE A 3 -12.860 -8.464 -7.343 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -13.613 -8.772 -9.758 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -14.627 -7.355 -9.576 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -14.693 -10.056 -7.998 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -15.033 -9.328 -6.410 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -15.880 -8.738 -7.860 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -12.443 -6.745 -10.592 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -12.622 -5.977 -8.997 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -11.592 -7.416 -9.181 1.00 0.00 H new ATOM 65 N CYS A 4 -15.521 -6.641 -4.952 1.00 0.00 N ATOM 66 CA CYS A 4 -15.791 -6.954 -3.527 1.00 0.00 C ATOM 67 C CYS A 4 -15.743 -8.454 -3.289 1.00 0.00 C ATOM 68 O CYS A 4 -16.561 -9.195 -3.797 1.00 0.00 O ATOM 69 CB CYS A 4 -17.180 -6.448 -3.125 1.00 0.00 C ATOM 70 SG CYS A 4 -17.798 -7.024 -1.527 1.00 0.00 S ATOM 0 H CYS A 4 -16.204 -6.043 -5.417 1.00 0.00 H new ATOM 0 HA CYS A 4 -15.025 -6.461 -2.929 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -17.159 -5.358 -3.113 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -17.891 -6.745 -3.896 1.00 0.00 H new ATOM 75 N GLU A 5 -14.790 -8.870 -2.513 1.00 0.00 N ATOM 76 CA GLU A 5 -14.658 -10.315 -2.220 1.00 0.00 C ATOM 77 C GLU A 5 -15.929 -10.882 -1.587 1.00 0.00 C ATOM 78 O GLU A 5 -16.154 -12.075 -1.615 1.00 0.00 O ATOM 79 CB GLU A 5 -13.495 -10.501 -1.236 1.00 0.00 C ATOM 80 CG GLU A 5 -12.171 -10.343 -1.986 1.00 0.00 C ATOM 81 CD GLU A 5 -11.009 -10.572 -1.016 1.00 0.00 C ATOM 82 OE1 GLU A 5 -11.298 -11.042 0.071 1.00 0.00 O ATOM 83 OE2 GLU A 5 -9.900 -10.265 -1.418 1.00 0.00 O ATOM 0 H GLU A 5 -14.095 -8.270 -2.068 1.00 0.00 H new ATOM 0 HA GLU A 5 -14.480 -10.844 -3.156 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -13.562 -9.767 -0.433 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -13.549 -11.486 -0.773 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -12.119 -11.056 -2.809 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -12.104 -9.347 -2.423 1.00 0.00 H new ATOM 90 N GLU A 6 -16.739 -10.022 -1.029 1.00 0.00 N ATOM 91 CA GLU A 6 -17.982 -10.507 -0.399 1.00 0.00 C ATOM 92 C GLU A 6 -19.118 -10.601 -1.413 1.00 0.00 C ATOM 93 O GLU A 6 -19.567 -11.680 -1.747 1.00 0.00 O ATOM 94 CB GLU A 6 -18.381 -9.524 0.711 1.00 0.00 C ATOM 95 CG GLU A 6 -19.299 -10.237 1.706 1.00 0.00 C ATOM 96 CD GLU A 6 -19.648 -9.282 2.850 1.00 0.00 C ATOM 97 OE1 GLU A 6 -18.735 -8.596 3.280 1.00 0.00 O ATOM 98 OE2 GLU A 6 -20.807 -9.293 3.229 1.00 0.00 O ATOM 0 H GLU A 6 -16.588 -9.014 -0.986 1.00 0.00 H new ATOM 0 HA GLU A 6 -17.804 -11.503 0.006 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -17.492 -9.151 1.220 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -18.889 -8.660 0.283 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -20.208 -10.570 1.205 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -18.807 -11.127 2.098 1.00 0.00 H new ATOM 105 N CYS A 7 -19.564 -9.470 -1.889 1.00 0.00 N ATOM 106 CA CYS A 7 -20.670 -9.485 -2.882 1.00 0.00 C ATOM 107 C CYS A 7 -20.149 -9.829 -4.270 1.00 0.00 C ATOM 108 O CYS A 7 -20.665 -10.710 -4.928 1.00 0.00 O ATOM 109 CB CYS A 7 -21.301 -8.088 -2.957 1.00 0.00 C ATOM 110 SG CYS A 7 -21.583 -7.206 -1.425 1.00 0.00 S ATOM 0 H CYS A 7 -19.213 -8.546 -1.635 1.00 0.00 H new ATOM 0 HA CYS A 7 -21.397 -10.233 -2.567 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -20.663 -7.467 -3.586 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -22.259 -8.182 -3.469 1.00 0.00 H new ATOM 115 N GLY A 8 -19.129 -9.117 -4.682 1.00 0.00 N ATOM 116 CA GLY A 8 -18.539 -9.368 -6.028 1.00 0.00 C ATOM 117 C GLY A 8 -18.792 -8.163 -6.939 1.00 0.00 C ATOM 118 O GLY A 8 -18.597 -8.235 -8.136 1.00 0.00 O ATOM 0 H GLY A 8 -18.682 -8.375 -4.144 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -17.468 -9.548 -5.938 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -18.977 -10.265 -6.466 1.00 0.00 H new ATOM 122 N ILE A 9 -19.224 -7.074 -6.349 1.00 0.00 N ATOM 123 CA ILE A 9 -19.492 -5.866 -7.164 1.00 0.00 C ATOM 124 C ILE A 9 -18.282 -5.523 -8.026 1.00 0.00 C ATOM 125 O ILE A 9 -17.180 -5.414 -7.533 1.00 0.00 O ATOM 126 CB ILE A 9 -19.794 -4.693 -6.220 1.00 0.00 C ATOM 127 CG1 ILE A 9 -20.464 -3.570 -7.000 1.00 0.00 C ATOM 128 CG2 ILE A 9 -18.476 -4.158 -5.635 1.00 0.00 C ATOM 129 CD1 ILE A 9 -21.980 -3.772 -6.970 1.00 0.00 C ATOM 0 H ILE A 9 -19.399 -6.977 -5.349 1.00 0.00 H new ATOM 0 HA ILE A 9 -20.342 -6.056 -7.819 1.00 0.00 H new ATOM 0 HB ILE A 9 -20.451 -5.037 -5.421 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -20.205 -2.604 -6.566 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -20.106 -3.562 -8.030 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -18.687 -3.325 -4.964 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -17.975 -4.952 -5.081 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -17.830 -3.817 -6.444 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -22.465 -2.970 -7.527 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -22.228 -4.731 -7.424 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -22.329 -3.758 -5.937 1.00 0.00 H new ATOM 141 N ARG A 10 -18.511 -5.367 -9.303 1.00 0.00 N ATOM 142 CA ARG A 10 -17.385 -5.033 -10.216 1.00 0.00 C ATOM 143 C ARG A 10 -17.353 -3.542 -10.538 1.00 0.00 C ATOM 144 O ARG A 10 -18.139 -3.065 -11.334 1.00 0.00 O ATOM 145 CB ARG A 10 -17.587 -5.811 -11.522 1.00 0.00 C ATOM 146 CG ARG A 10 -16.360 -5.618 -12.420 1.00 0.00 C ATOM 147 CD ARG A 10 -15.744 -6.983 -12.731 1.00 0.00 C ATOM 148 NE ARG A 10 -14.638 -6.802 -13.712 1.00 0.00 N ATOM 149 CZ ARG A 10 -14.921 -6.677 -14.981 1.00 0.00 C ATOM 150 NH1 ARG A 10 -15.868 -7.416 -15.491 1.00 0.00 N ATOM 151 NH2 ARG A 10 -14.250 -5.817 -15.695 1.00 0.00 N ATOM 0 H ARG A 10 -19.424 -5.456 -9.749 1.00 0.00 H new ATOM 0 HA ARG A 10 -16.446 -5.299 -9.730 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -17.734 -6.870 -11.309 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -18.484 -5.461 -12.032 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -16.646 -5.116 -13.344 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -15.628 -4.980 -11.924 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -15.366 -7.443 -11.818 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -16.501 -7.654 -13.136 1.00 0.00 H new ATOM 0 HE ARG A 10 -13.669 -6.776 -13.396 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -16.373 -8.077 -14.901 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -16.103 -7.333 -16.480 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -13.518 -5.255 -15.261 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -14.457 -5.706 -16.688 1.00 0.00 H new HETATM 165 N ABA A 11 -16.441 -2.835 -9.909 1.00 0.00 N HETATM 166 CA ABA A 11 -16.334 -1.368 -10.164 1.00 0.00 C HETATM 167 C ABA A 11 -14.899 -1.002 -10.534 1.00 0.00 C HETATM 168 O ABA A 11 -14.072 -0.770 -9.676 1.00 0.00 O HETATM 169 CB ABA A 11 -16.714 -0.612 -8.886 1.00 0.00 C HETATM 170 CG ABA A 11 -18.067 -1.112 -8.362 1.00 0.00 C HETATM 0 HG3 ABA A 11 -18.001 -2.177 -8.141 1.00 0.00 H new HETATM 0 HG2 ABA A 11 -18.834 -0.945 -9.118 1.00 0.00 H new HETATM 0 HG1 ABA A 11 -18.329 -0.569 -7.454 1.00 0.00 H new HETATM 0 HB3 ABA A 11 -16.766 0.458 -9.089 1.00 0.00 H new HETATM 0 HB2 ABA A 11 -15.945 -0.756 -8.127 1.00 0.00 H new HETATM 0 HA ABA A 11 -17.001 -1.100 -10.983 1.00 0.00 H new ATOM 178 N LYS A 12 -14.638 -0.954 -11.807 1.00 0.00 N ATOM 179 CA LYS A 12 -13.271 -0.611 -12.272 1.00 0.00 C ATOM 180 C LYS A 12 -12.739 0.672 -11.628 1.00 0.00 C ATOM 181 O LYS A 12 -11.545 0.898 -11.618 1.00 0.00 O ATOM 182 CB LYS A 12 -13.325 -0.406 -13.791 1.00 0.00 C ATOM 183 CG LYS A 12 -13.745 -1.718 -14.458 1.00 0.00 C ATOM 184 CD LYS A 12 -13.705 -1.544 -15.977 1.00 0.00 C ATOM 185 CE LYS A 12 -14.046 -2.879 -16.644 1.00 0.00 C ATOM 186 NZ LYS A 12 -12.909 -3.835 -16.512 1.00 0.00 N ATOM 0 H LYS A 12 -15.315 -1.138 -12.547 1.00 0.00 H new ATOM 0 HA LYS A 12 -12.602 -1.424 -11.990 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -14.032 0.385 -14.039 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -12.350 -0.090 -14.163 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -13.077 -2.524 -14.154 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -14.749 -1.998 -14.138 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -14.415 -0.777 -16.286 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -12.717 -1.209 -16.291 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -14.940 -3.303 -16.187 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -14.273 -2.718 -17.698 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -13.077 -4.660 -17.122 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -12.026 -3.366 -16.799 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -12.830 -4.146 -15.523 1.00 0.00 H new ATOM 200 N LYS A 13 -13.624 1.485 -11.100 1.00 0.00 N ATOM 201 CA LYS A 13 -13.157 2.753 -10.460 1.00 0.00 C ATOM 202 C LYS A 13 -13.132 2.639 -8.910 1.00 0.00 C ATOM 203 O LYS A 13 -13.981 1.989 -8.333 1.00 0.00 O ATOM 204 CB LYS A 13 -14.147 3.863 -10.843 1.00 0.00 C ATOM 205 CG LYS A 13 -14.009 4.165 -12.337 1.00 0.00 C ATOM 206 CD LYS A 13 -13.152 5.420 -12.519 1.00 0.00 C ATOM 207 CE LYS A 13 -12.724 5.524 -13.983 1.00 0.00 C ATOM 208 NZ LYS A 13 -13.917 5.575 -14.874 1.00 0.00 N ATOM 0 H LYS A 13 -14.632 1.328 -11.085 1.00 0.00 H new ATOM 0 HA LYS A 13 -12.145 2.967 -10.804 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -15.167 3.552 -10.615 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -13.949 4.761 -10.258 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -13.551 3.320 -12.850 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -14.993 4.314 -12.783 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -13.716 6.306 -12.228 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -12.275 5.374 -11.873 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -12.117 6.417 -14.128 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -12.102 4.669 -14.248 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -13.625 5.864 -15.829 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -14.359 4.634 -14.917 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -14.601 6.262 -14.499 1.00 0.00 H new ATOM 222 N PRO A 14 -12.147 3.278 -8.251 1.00 0.00 N ATOM 223 CA PRO A 14 -12.049 3.227 -6.784 1.00 0.00 C ATOM 224 C PRO A 14 -13.250 3.897 -6.127 1.00 0.00 C ATOM 225 O PRO A 14 -14.017 3.253 -5.449 1.00 0.00 O ATOM 226 CB PRO A 14 -10.779 4.032 -6.442 1.00 0.00 C ATOM 227 CG PRO A 14 -10.263 4.672 -7.761 1.00 0.00 C ATOM 228 CD PRO A 14 -11.079 4.065 -8.909 1.00 0.00 C ATOM 0 HA PRO A 14 -12.017 2.197 -6.428 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -11.000 4.802 -5.703 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -10.019 3.383 -6.008 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -10.382 5.755 -7.735 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -9.200 4.471 -7.896 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -11.499 4.842 -9.548 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -10.457 3.433 -9.543 1.00 0.00 H new ATOM 236 N SER A 15 -13.378 5.188 -6.346 1.00 0.00 N ATOM 237 CA SER A 15 -14.520 5.945 -5.749 1.00 0.00 C ATOM 238 C SER A 15 -15.767 5.077 -5.641 1.00 0.00 C ATOM 239 O SER A 15 -16.447 5.085 -4.633 1.00 0.00 O ATOM 240 CB SER A 15 -14.831 7.140 -6.661 1.00 0.00 C ATOM 241 OG SER A 15 -15.356 6.549 -7.841 1.00 0.00 O ATOM 0 H SER A 15 -12.739 5.746 -6.913 1.00 0.00 H new ATOM 0 HA SER A 15 -14.241 6.269 -4.746 1.00 0.00 H new ATOM 0 HB2 SER A 15 -15.551 7.816 -6.200 1.00 0.00 H new ATOM 0 HB3 SER A 15 -13.935 7.724 -6.872 1.00 0.00 H new ATOM 0 HG SER A 15 -15.585 7.252 -8.485 1.00 0.00 H new ATOM 247 N MET A 16 -16.040 4.336 -6.677 1.00 0.00 N ATOM 248 CA MET A 16 -17.236 3.464 -6.647 1.00 0.00 C ATOM 249 C MET A 16 -17.023 2.301 -5.679 1.00 0.00 C ATOM 250 O MET A 16 -17.832 2.072 -4.802 1.00 0.00 O ATOM 251 CB MET A 16 -17.463 2.910 -8.058 1.00 0.00 C ATOM 252 CG MET A 16 -18.164 3.970 -8.910 1.00 0.00 C ATOM 253 SD MET A 16 -19.970 3.902 -9.004 1.00 0.00 S ATOM 254 CE MET A 16 -20.078 2.944 -10.537 1.00 0.00 C ATOM 0 H MET A 16 -15.489 4.299 -7.535 1.00 0.00 H new ATOM 0 HA MET A 16 -18.099 4.040 -6.315 1.00 0.00 H new ATOM 0 HB2 MET A 16 -16.510 2.635 -8.511 1.00 0.00 H new ATOM 0 HB3 MET A 16 -18.068 2.005 -8.013 1.00 0.00 H new ATOM 0 HG2 MET A 16 -17.883 4.951 -8.526 1.00 0.00 H new ATOM 0 HG3 MET A 16 -17.771 3.901 -9.924 1.00 0.00 H new ATOM 0 HE1 MET A 16 -21.125 2.780 -10.791 1.00 0.00 H new ATOM 0 HE2 MET A 16 -19.591 3.492 -11.344 1.00 0.00 H new ATOM 0 HE3 MET A 16 -19.583 1.982 -10.401 1.00 0.00 H new ATOM 264 N LEU A 17 -15.937 1.585 -5.851 1.00 0.00 N ATOM 265 CA LEU A 17 -15.675 0.445 -4.939 1.00 0.00 C ATOM 266 C LEU A 17 -15.455 0.983 -3.535 1.00 0.00 C ATOM 267 O LEU A 17 -16.161 0.629 -2.615 1.00 0.00 O ATOM 268 CB LEU A 17 -14.396 -0.280 -5.415 1.00 0.00 C ATOM 269 CG LEU A 17 -14.319 -1.734 -4.852 1.00 0.00 C ATOM 270 CD1 LEU A 17 -14.466 -1.728 -3.326 1.00 0.00 C ATOM 271 CD2 LEU A 17 -15.420 -2.623 -5.471 1.00 0.00 C ATOM 0 H LEU A 17 -15.235 1.743 -6.574 1.00 0.00 H new ATOM 0 HA LEU A 17 -16.517 -0.247 -4.940 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -14.377 -0.309 -6.504 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -13.518 0.282 -5.096 1.00 0.00 H new ATOM 0 HG LEU A 17 -13.344 -2.143 -5.118 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -14.410 -2.750 -2.951 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -13.664 -1.135 -2.886 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -15.429 -1.294 -3.055 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -15.346 -3.631 -5.063 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -16.399 -2.207 -5.234 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -15.293 -2.659 -6.553 1.00 0.00 H new ATOM 283 N LYS A 18 -14.470 1.840 -3.408 1.00 0.00 N ATOM 284 CA LYS A 18 -14.163 2.435 -2.080 1.00 0.00 C ATOM 285 C LYS A 18 -15.445 2.683 -1.287 1.00 0.00 C ATOM 286 O LYS A 18 -15.548 2.335 -0.130 1.00 0.00 O ATOM 287 CB LYS A 18 -13.461 3.781 -2.306 1.00 0.00 C ATOM 288 CG LYS A 18 -12.083 3.533 -2.922 1.00 0.00 C ATOM 289 CD LYS A 18 -11.042 3.445 -1.803 1.00 0.00 C ATOM 290 CE LYS A 18 -9.673 3.141 -2.414 1.00 0.00 C ATOM 291 NZ LYS A 18 -8.736 2.640 -1.370 1.00 0.00 N ATOM 0 H LYS A 18 -13.868 2.150 -4.171 1.00 0.00 H new ATOM 0 HA LYS A 18 -13.530 1.747 -1.519 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -14.059 4.410 -2.965 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -13.359 4.315 -1.361 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -12.091 2.610 -3.502 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -11.828 4.339 -3.610 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -11.006 4.383 -1.248 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -11.318 2.665 -1.093 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -9.778 2.398 -3.204 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -9.266 4.041 -2.875 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -7.811 2.438 -1.801 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -8.623 3.362 -0.630 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -9.119 1.769 -0.949 1.00 0.00 H new ATOM 305 N LYS A 19 -16.401 3.283 -1.925 1.00 0.00 N ATOM 306 CA LYS A 19 -17.666 3.553 -1.224 1.00 0.00 C ATOM 307 C LYS A 19 -18.394 2.247 -0.928 1.00 0.00 C ATOM 308 O LYS A 19 -18.907 2.044 0.157 1.00 0.00 O ATOM 309 CB LYS A 19 -18.549 4.418 -2.134 1.00 0.00 C ATOM 310 CG LYS A 19 -17.899 5.791 -2.311 1.00 0.00 C ATOM 311 CD LYS A 19 -18.505 6.762 -1.301 1.00 0.00 C ATOM 312 CE LYS A 19 -17.802 8.115 -1.419 1.00 0.00 C ATOM 313 NZ LYS A 19 -17.199 8.505 -0.113 1.00 0.00 N ATOM 0 H LYS A 19 -16.358 3.595 -2.895 1.00 0.00 H new ATOM 0 HA LYS A 19 -17.459 4.065 -0.284 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -18.676 3.935 -3.103 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -19.543 4.526 -1.700 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -16.821 5.719 -2.164 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -18.059 6.155 -3.326 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -19.573 6.877 -1.485 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -18.396 6.369 -0.290 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -17.027 8.063 -2.183 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -18.515 8.875 -1.739 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -16.726 9.426 -0.210 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -17.946 8.574 0.607 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -16.504 7.787 0.177 1.00 0.00 H new ATOM 327 N HIS A 20 -18.400 1.371 -1.897 1.00 0.00 N ATOM 328 CA HIS A 20 -19.084 0.071 -1.707 1.00 0.00 C ATOM 329 C HIS A 20 -18.489 -0.709 -0.541 1.00 0.00 C ATOM 330 O HIS A 20 -19.206 -1.197 0.308 1.00 0.00 O ATOM 331 CB HIS A 20 -18.905 -0.767 -2.982 1.00 0.00 C ATOM 332 CG HIS A 20 -19.489 -2.149 -2.749 1.00 0.00 C ATOM 333 ND1 HIS A 20 -20.556 -2.608 -3.278 1.00 0.00 N ATOM 334 CD2 HIS A 20 -19.025 -3.149 -1.928 1.00 0.00 C ATOM 335 CE1 HIS A 20 -20.796 -3.792 -2.857 1.00 0.00 C ATOM 336 NE2 HIS A 20 -19.871 -4.173 -2.008 1.00 0.00 N ATOM 0 H HIS A 20 -17.960 1.504 -2.808 1.00 0.00 H new ATOM 0 HA HIS A 20 -20.136 0.266 -1.497 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -19.403 -0.284 -3.823 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -17.848 -0.843 -3.238 1.00 0.00 H new ATOM 0 HD1 HIS A 20 -21.138 -2.101 -3.945 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -18.131 -3.110 -1.324 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -21.641 -4.393 -3.158 1.00 0.00 H new ATOM 344 N ILE A 21 -17.185 -0.817 -0.518 1.00 0.00 N ATOM 345 CA ILE A 21 -16.550 -1.571 0.592 1.00 0.00 C ATOM 346 C ILE A 21 -16.946 -0.977 1.947 1.00 0.00 C ATOM 347 O ILE A 21 -17.070 -1.689 2.926 1.00 0.00 O ATOM 348 CB ILE A 21 -15.007 -1.538 0.423 1.00 0.00 C ATOM 349 CG1 ILE A 21 -14.393 -2.830 0.974 1.00 0.00 C ATOM 350 CG2 ILE A 21 -14.412 -0.371 1.235 1.00 0.00 C ATOM 351 CD1 ILE A 21 -14.828 -4.032 0.119 1.00 0.00 C ATOM 0 H ILE A 21 -16.547 -0.422 -1.208 1.00 0.00 H new ATOM 0 HA ILE A 21 -16.896 -2.604 0.560 1.00 0.00 H new ATOM 0 HB ILE A 21 -14.786 -1.424 -0.638 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -13.306 -2.752 0.978 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -14.706 -2.978 2.008 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -13.329 -0.356 1.110 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -14.831 0.570 0.880 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -14.654 -0.501 2.290 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -14.385 -4.943 0.521 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -15.914 -4.118 0.138 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -14.493 -3.888 -0.908 1.00 0.00 H new ATOM 363 N ARG A 22 -17.165 0.314 1.977 1.00 0.00 N ATOM 364 CA ARG A 22 -17.552 0.951 3.266 1.00 0.00 C ATOM 365 C ARG A 22 -18.997 0.644 3.629 1.00 0.00 C ATOM 366 O ARG A 22 -19.343 0.620 4.780 1.00 0.00 O ATOM 367 CB ARG A 22 -17.401 2.475 3.123 1.00 0.00 C ATOM 368 CG ARG A 22 -15.921 2.861 3.234 1.00 0.00 C ATOM 369 CD ARG A 22 -15.815 4.380 3.388 1.00 0.00 C ATOM 370 NE ARG A 22 -15.927 4.728 4.833 1.00 0.00 N ATOM 371 CZ ARG A 22 -16.387 5.901 5.176 1.00 0.00 C ATOM 372 NH1 ARG A 22 -17.679 6.080 5.235 1.00 0.00 N ATOM 373 NH2 ARG A 22 -15.540 6.856 5.447 1.00 0.00 N ATOM 0 H ARG A 22 -17.093 0.943 1.177 1.00 0.00 H new ATOM 0 HA ARG A 22 -16.907 0.557 4.051 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -17.801 2.801 2.163 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -17.978 2.981 3.897 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -15.465 2.363 4.089 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -15.378 2.533 2.347 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -14.865 4.734 2.988 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -16.604 4.872 2.819 1.00 0.00 H new ATOM 0 HE ARG A 22 -15.647 4.056 5.547 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -18.311 5.310 5.015 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -18.056 6.990 5.501 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -14.537 6.680 5.389 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -15.881 7.779 5.717 1.00 0.00 H new ATOM 387 N THR A 23 -19.819 0.407 2.657 1.00 0.00 N ATOM 388 CA THR A 23 -21.232 0.108 2.994 1.00 0.00 C ATOM 389 C THR A 23 -21.343 -1.210 3.769 1.00 0.00 C ATOM 390 O THR A 23 -22.421 -1.606 4.166 1.00 0.00 O ATOM 391 CB THR A 23 -22.046 0.004 1.689 1.00 0.00 C ATOM 392 OG1 THR A 23 -21.586 1.070 0.882 1.00 0.00 O ATOM 393 CG2 THR A 23 -23.551 0.315 1.914 1.00 0.00 C ATOM 0 H THR A 23 -19.584 0.406 1.664 1.00 0.00 H new ATOM 0 HA THR A 23 -21.621 0.910 3.622 1.00 0.00 H new ATOM 0 HB THR A 23 -21.933 -0.998 1.276 1.00 0.00 H new ATOM 0 HG1 THR A 23 -22.065 1.063 0.027 1.00 0.00 H new ATOM 0 HG21 THR A 23 -24.086 0.230 0.968 1.00 0.00 H new ATOM 0 HG22 THR A 23 -23.966 -0.394 2.630 1.00 0.00 H new ATOM 0 HG23 THR A 23 -23.659 1.328 2.302 1.00 0.00 H new ATOM 401 N HIS A 24 -20.224 -1.867 3.973 1.00 0.00 N ATOM 402 CA HIS A 24 -20.268 -3.157 4.724 1.00 0.00 C ATOM 403 C HIS A 24 -20.012 -2.919 6.208 1.00 0.00 C ATOM 404 O HIS A 24 -20.032 -3.842 6.998 1.00 0.00 O ATOM 405 CB HIS A 24 -19.156 -4.080 4.205 1.00 0.00 C ATOM 406 CG HIS A 24 -19.632 -4.842 2.965 1.00 0.00 C ATOM 407 ND1 HIS A 24 -20.472 -5.814 2.958 1.00 0.00 N ATOM 408 CD2 HIS A 24 -19.242 -4.695 1.650 1.00 0.00 C ATOM 409 CE1 HIS A 24 -20.623 -6.271 1.767 1.00 0.00 C ATOM 410 NE2 HIS A 24 -19.880 -5.607 0.927 1.00 0.00 N ATOM 0 H HIS A 24 -19.300 -1.571 3.658 1.00 0.00 H new ATOM 0 HA HIS A 24 -21.252 -3.604 4.583 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -18.271 -3.492 3.961 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -18.866 -4.785 4.984 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -20.952 -6.173 3.783 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -18.540 -3.965 1.274 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -21.274 -7.090 1.499 1.00 0.00 H new ATOM 418 N THR A 25 -19.778 -1.685 6.563 1.00 0.00 N ATOM 419 CA THR A 25 -19.518 -1.375 7.983 1.00 0.00 C ATOM 420 C THR A 25 -20.809 -1.014 8.695 1.00 0.00 C ATOM 421 O THR A 25 -21.579 -1.873 9.077 1.00 0.00 O ATOM 422 CB THR A 25 -18.571 -0.169 8.032 1.00 0.00 C ATOM 423 OG1 THR A 25 -19.032 0.710 7.041 1.00 0.00 O ATOM 424 CG2 THR A 25 -17.158 -0.560 7.576 1.00 0.00 C ATOM 0 H THR A 25 -19.757 -0.886 5.929 1.00 0.00 H new ATOM 0 HA THR A 25 -19.081 -2.244 8.475 1.00 0.00 H new ATOM 0 HB THR A 25 -18.546 0.236 9.044 1.00 0.00 H new ATOM 0 HG1 THR A 25 -18.604 0.493 6.186 1.00 0.00 H new ATOM 0 HG21 THR A 25 -16.507 0.313 7.620 1.00 0.00 H new ATOM 0 HG22 THR A 25 -16.767 -1.338 8.231 1.00 0.00 H new ATOM 0 HG23 THR A 25 -17.196 -0.933 6.552 1.00 0.00 H new ATOM 432 N ASP A 26 -21.016 0.252 8.856 1.00 0.00 N ATOM 433 CA ASP A 26 -22.241 0.720 9.535 1.00 0.00 C ATOM 434 C ASP A 26 -22.492 2.161 9.162 1.00 0.00 C ATOM 435 O ASP A 26 -23.073 2.920 9.911 1.00 0.00 O ATOM 436 CB ASP A 26 -22.036 0.621 11.054 1.00 0.00 C ATOM 437 CG ASP A 26 -22.209 -0.835 11.495 1.00 0.00 C ATOM 438 OD1 ASP A 26 -23.126 -1.451 10.979 1.00 0.00 O ATOM 439 OD2 ASP A 26 -21.414 -1.246 12.323 1.00 0.00 O ATOM 0 H ASP A 26 -20.384 0.989 8.544 1.00 0.00 H new ATOM 0 HA ASP A 26 -23.091 0.108 9.234 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -21.042 0.978 11.322 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -22.754 1.257 11.572 1.00 0.00 H new ATOM 444 N VAL A 27 -22.040 2.503 7.997 1.00 0.00 N ATOM 445 CA VAL A 27 -22.218 3.888 7.511 1.00 0.00 C ATOM 446 C VAL A 27 -23.513 4.030 6.698 1.00 0.00 C ATOM 447 O VAL A 27 -23.528 4.607 5.634 1.00 0.00 O ATOM 448 CB VAL A 27 -20.996 4.220 6.639 1.00 0.00 C ATOM 449 CG1 VAL A 27 -20.835 3.143 5.569 1.00 0.00 C ATOM 450 CG2 VAL A 27 -21.177 5.590 5.978 1.00 0.00 C ATOM 0 H VAL A 27 -21.551 1.878 7.356 1.00 0.00 H new ATOM 0 HA VAL A 27 -22.297 4.576 8.352 1.00 0.00 H new ATOM 0 HB VAL A 27 -20.103 4.250 7.264 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -19.970 3.374 4.948 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -20.691 2.174 6.047 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -21.730 3.111 4.947 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -20.306 5.815 5.363 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -22.069 5.577 5.352 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -21.285 6.354 6.748 1.00 0.00 H new ATOM 460 N ARG A 28 -24.575 3.492 7.233 1.00 0.00 N ATOM 461 CA ARG A 28 -25.893 3.566 6.543 1.00 0.00 C ATOM 462 C ARG A 28 -26.923 4.290 7.443 1.00 0.00 C ATOM 463 O ARG A 28 -27.700 3.651 8.122 1.00 0.00 O ATOM 464 CB ARG A 28 -26.384 2.127 6.317 1.00 0.00 C ATOM 465 CG ARG A 28 -25.583 1.483 5.182 1.00 0.00 C ATOM 466 CD ARG A 28 -25.688 -0.040 5.296 1.00 0.00 C ATOM 467 NE ARG A 28 -24.609 -0.534 6.195 1.00 0.00 N ATOM 468 CZ ARG A 28 -24.403 -1.818 6.302 1.00 0.00 C ATOM 469 NH1 ARG A 28 -25.407 -2.635 6.128 1.00 0.00 N ATOM 470 NH2 ARG A 28 -23.201 -2.243 6.579 1.00 0.00 N ATOM 0 H ARG A 28 -24.585 3.000 8.127 1.00 0.00 H new ATOM 0 HA ARG A 28 -25.788 4.108 5.603 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -26.270 1.545 7.232 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -27.446 2.129 6.071 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -25.965 1.815 4.217 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -24.539 1.793 5.235 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -26.665 -0.322 5.690 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -25.597 -0.498 4.311 1.00 0.00 H new ATOM 0 HE ARG A 28 -24.036 0.125 6.722 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -26.333 -2.266 5.912 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -25.265 -3.642 6.208 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -22.441 -1.575 6.708 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -23.021 -3.243 6.666 1.00 0.00 H new ATOM 484 N PRO A 29 -26.909 5.625 7.436 1.00 0.00 N ATOM 485 CA PRO A 29 -27.844 6.405 8.260 1.00 0.00 C ATOM 486 C PRO A 29 -29.306 6.209 7.848 1.00 0.00 C ATOM 487 O PRO A 29 -30.205 6.588 8.571 1.00 0.00 O ATOM 488 CB PRO A 29 -27.441 7.877 8.032 1.00 0.00 C ATOM 489 CG PRO A 29 -26.235 7.886 7.051 1.00 0.00 C ATOM 490 CD PRO A 29 -25.973 6.432 6.629 1.00 0.00 C ATOM 0 HA PRO A 29 -27.783 6.090 9.302 1.00 0.00 H new ATOM 0 HB2 PRO A 29 -28.276 8.443 7.618 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -27.171 8.351 8.976 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -26.453 8.505 6.180 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -25.353 8.311 7.531 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -26.150 6.293 5.563 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -24.939 6.146 6.820 1.00 0.00 H new ATOM 498 N TYR A 30 -29.521 5.631 6.703 1.00 0.00 N ATOM 499 CA TYR A 30 -30.924 5.417 6.260 1.00 0.00 C ATOM 500 C TYR A 30 -31.449 4.072 6.760 1.00 0.00 C ATOM 501 O TYR A 30 -31.294 3.065 6.105 1.00 0.00 O ATOM 502 CB TYR A 30 -30.958 5.432 4.722 1.00 0.00 C ATOM 503 CG TYR A 30 -30.419 6.774 4.219 1.00 0.00 C ATOM 504 CD1 TYR A 30 -31.088 7.946 4.506 1.00 0.00 C ATOM 505 CD2 TYR A 30 -29.261 6.832 3.469 1.00 0.00 C ATOM 506 CE1 TYR A 30 -30.607 9.157 4.052 1.00 0.00 C ATOM 507 CE2 TYR A 30 -28.781 8.044 3.015 1.00 0.00 C ATOM 508 CZ TYR A 30 -29.451 9.215 3.303 1.00 0.00 C ATOM 509 OH TYR A 30 -28.969 10.426 2.851 1.00 0.00 O ATOM 0 H TYR A 30 -28.799 5.302 6.062 1.00 0.00 H new ATOM 0 HA TYR A 30 -31.553 6.208 6.668 1.00 0.00 H new ATOM 0 HB2 TYR A 30 -30.357 4.614 4.325 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -31.977 5.280 4.367 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -31.995 7.915 5.091 1.00 0.00 H new ATOM 0 HD2 TYR A 30 -28.727 5.923 3.236 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -31.140 10.067 4.285 1.00 0.00 H new ATOM 0 HE2 TYR A 30 -27.874 8.076 2.430 1.00 0.00 H new ATOM 0 HH TYR A 30 -28.145 10.280 2.341 1.00 0.00 H new ATOM 519 N HIS A 31 -32.065 4.090 7.921 1.00 0.00 N ATOM 520 CA HIS A 31 -32.613 2.824 8.494 1.00 0.00 C ATOM 521 C HIS A 31 -34.135 2.787 8.393 1.00 0.00 C ATOM 522 O HIS A 31 -34.794 3.783 8.618 1.00 0.00 O ATOM 523 CB HIS A 31 -32.228 2.762 9.981 1.00 0.00 C ATOM 524 CG HIS A 31 -30.720 2.968 10.131 1.00 0.00 C ATOM 525 ND1 HIS A 31 -29.866 2.052 10.111 1.00 0.00 N ATOM 526 CD2 HIS A 31 -30.001 4.133 10.320 1.00 0.00 C ATOM 527 CE1 HIS A 31 -28.691 2.512 10.267 1.00 0.00 C ATOM 528 NE2 HIS A 31 -28.681 3.835 10.408 1.00 0.00 N ATOM 0 H HIS A 31 -32.210 4.923 8.491 1.00 0.00 H new ATOM 0 HA HIS A 31 -32.204 1.981 7.937 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -32.767 3.528 10.539 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -32.517 1.799 10.402 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -30.424 5.125 10.387 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -27.802 1.899 10.283 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -27.888 4.461 10.546 1.00 0.00 H new ATOM 536 N CYS A 32 -34.670 1.639 8.057 1.00 0.00 N ATOM 537 CA CYS A 32 -36.146 1.541 7.944 1.00 0.00 C ATOM 538 C CYS A 32 -36.795 1.749 9.309 1.00 0.00 C ATOM 539 O CYS A 32 -36.173 1.542 10.331 1.00 0.00 O ATOM 540 CB CYS A 32 -36.524 0.138 7.433 1.00 0.00 C ATOM 541 SG CYS A 32 -38.255 -0.360 7.655 1.00 0.00 S ATOM 0 H CYS A 32 -34.153 0.782 7.860 1.00 0.00 H new ATOM 0 HA CYS A 32 -36.497 2.307 7.253 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -36.287 0.086 6.370 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -35.891 -0.592 7.937 1.00 0.00 H new ATOM 546 N THR A 33 -38.036 2.155 9.303 1.00 0.00 N ATOM 547 CA THR A 33 -38.732 2.379 10.595 1.00 0.00 C ATOM 548 C THR A 33 -39.478 1.122 11.028 1.00 0.00 C ATOM 549 O THR A 33 -40.365 1.174 11.858 1.00 0.00 O ATOM 550 CB THR A 33 -39.741 3.516 10.412 1.00 0.00 C ATOM 551 OG1 THR A 33 -38.962 4.676 10.200 1.00 0.00 O ATOM 552 CG2 THR A 33 -40.497 3.793 11.719 1.00 0.00 C ATOM 0 H THR A 33 -38.590 2.339 8.467 1.00 0.00 H new ATOM 0 HA THR A 33 -37.997 2.631 11.359 1.00 0.00 H new ATOM 0 HB THR A 33 -40.439 3.264 9.614 1.00 0.00 H new ATOM 0 HG1 THR A 33 -39.552 5.448 10.073 1.00 0.00 H new ATOM 0 HG21 THR A 33 -41.208 4.605 11.563 1.00 0.00 H new ATOM 0 HG22 THR A 33 -41.033 2.895 12.027 1.00 0.00 H new ATOM 0 HG23 THR A 33 -39.788 4.076 12.497 1.00 0.00 H new ATOM 560 N TYR A 34 -39.100 0.011 10.454 1.00 0.00 N ATOM 561 CA TYR A 34 -39.766 -1.269 10.810 1.00 0.00 C ATOM 562 C TYR A 34 -38.749 -2.403 10.864 1.00 0.00 C ATOM 563 O TYR A 34 -38.756 -3.212 11.770 1.00 0.00 O ATOM 564 CB TYR A 34 -40.794 -1.601 9.719 1.00 0.00 C ATOM 565 CG TYR A 34 -41.818 -0.468 9.604 1.00 0.00 C ATOM 566 CD1 TYR A 34 -41.510 0.690 8.920 1.00 0.00 C ATOM 567 CD2 TYR A 34 -43.070 -0.597 10.172 1.00 0.00 C ATOM 568 CE1 TYR A 34 -42.442 1.703 8.802 1.00 0.00 C ATOM 569 CE2 TYR A 34 -43.999 0.417 10.053 1.00 0.00 C ATOM 570 CZ TYR A 34 -43.692 1.574 9.368 1.00 0.00 C ATOM 571 OH TYR A 34 -44.622 2.587 9.255 1.00 0.00 O ATOM 0 H TYR A 34 -38.360 -0.063 9.756 1.00 0.00 H new ATOM 0 HA TYR A 34 -40.241 -1.163 11.785 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -40.289 -1.745 8.764 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -41.300 -2.537 9.957 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -40.533 0.805 8.474 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -43.324 -1.497 10.713 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -42.189 2.603 8.262 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -44.975 0.303 10.500 1.00 0.00 H new ATOM 0 HH TYR A 34 -44.475 3.074 8.417 1.00 0.00 H new ATOM 581 N CYS A 35 -37.895 -2.433 9.885 1.00 0.00 N ATOM 582 CA CYS A 35 -36.861 -3.492 9.833 1.00 0.00 C ATOM 583 C CYS A 35 -35.568 -3.035 10.485 1.00 0.00 C ATOM 584 O CYS A 35 -35.506 -1.979 11.085 1.00 0.00 O ATOM 585 CB CYS A 35 -36.559 -3.792 8.357 1.00 0.00 C ATOM 586 SG CYS A 35 -37.946 -4.166 7.280 1.00 0.00 S ATOM 0 H CYS A 35 -37.870 -1.765 9.115 1.00 0.00 H new ATOM 0 HA CYS A 35 -37.235 -4.368 10.363 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -36.034 -2.932 7.941 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -35.869 -4.635 8.321 1.00 0.00 H new ATOM 591 N ASN A 36 -34.558 -3.853 10.348 1.00 0.00 N ATOM 592 CA ASN A 36 -33.238 -3.522 10.937 1.00 0.00 C ATOM 593 C ASN A 36 -32.227 -3.308 9.822 1.00 0.00 C ATOM 594 O ASN A 36 -31.040 -3.210 10.059 1.00 0.00 O ATOM 595 CB ASN A 36 -32.781 -4.705 11.804 1.00 0.00 C ATOM 596 CG ASN A 36 -31.402 -4.400 12.394 1.00 0.00 C ATOM 597 OD1 ASN A 36 -31.011 -3.159 12.483 1.00 0.00 O flip ATOM 598 ND2 ASN A 36 -30.669 -5.289 12.779 1.00 0.00 N flip ATOM 0 H ASN A 36 -34.596 -4.742 9.849 1.00 0.00 H new ATOM 0 HA ASN A 36 -33.315 -2.616 11.539 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -33.500 -4.883 12.604 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -32.739 -5.615 11.205 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -30.969 -6.262 12.712 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -29.754 -5.063 13.169 1.00 0.00 H new ATOM 605 N PHE A 37 -32.729 -3.241 8.616 1.00 0.00 N ATOM 606 CA PHE A 37 -31.833 -3.036 7.456 1.00 0.00 C ATOM 607 C PHE A 37 -31.586 -1.554 7.230 1.00 0.00 C ATOM 608 O PHE A 37 -32.398 -0.725 7.602 1.00 0.00 O ATOM 609 CB PHE A 37 -32.518 -3.617 6.213 1.00 0.00 C ATOM 610 CG PHE A 37 -31.453 -4.057 5.210 1.00 0.00 C ATOM 611 CD1 PHE A 37 -30.764 -5.243 5.393 1.00 0.00 C ATOM 612 CD2 PHE A 37 -31.166 -3.277 4.105 1.00 0.00 C ATOM 613 CE1 PHE A 37 -29.805 -5.641 4.485 1.00 0.00 C ATOM 614 CE2 PHE A 37 -30.208 -3.677 3.198 1.00 0.00 C ATOM 615 CZ PHE A 37 -29.528 -4.859 3.388 1.00 0.00 C ATOM 0 H PHE A 37 -33.721 -3.320 8.392 1.00 0.00 H new ATOM 0 HA PHE A 37 -30.879 -3.528 7.644 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -33.144 -4.465 6.491 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -33.173 -2.871 5.762 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -30.979 -5.861 6.252 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -31.696 -2.348 3.951 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -29.271 -6.568 4.636 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -29.991 -3.062 2.337 1.00 0.00 H new ATOM 0 HZ PHE A 37 -28.778 -5.172 2.677 1.00 0.00 H new ATOM 625 N SER A 38 -30.470 -1.241 6.626 1.00 0.00 N ATOM 626 CA SER A 38 -30.160 0.179 6.372 1.00 0.00 C ATOM 627 C SER A 38 -29.464 0.348 5.031 1.00 0.00 C ATOM 628 O SER A 38 -28.789 -0.548 4.561 1.00 0.00 O ATOM 629 CB SER A 38 -29.238 0.674 7.489 1.00 0.00 C ATOM 630 OG SER A 38 -29.329 2.088 7.415 1.00 0.00 O ATOM 0 H SER A 38 -29.770 -1.909 6.303 1.00 0.00 H new ATOM 0 HA SER A 38 -31.086 0.754 6.350 1.00 0.00 H new ATOM 0 HB2 SER A 38 -29.559 0.305 8.463 1.00 0.00 H new ATOM 0 HB3 SER A 38 -28.214 0.333 7.340 1.00 0.00 H new ATOM 0 HG SER A 38 -28.482 2.486 7.705 1.00 0.00 H new ATOM 636 N PHE A 39 -29.646 1.502 4.444 1.00 0.00 N ATOM 637 CA PHE A 39 -29.016 1.780 3.128 1.00 0.00 C ATOM 638 C PHE A 39 -28.070 2.975 3.211 1.00 0.00 C ATOM 639 O PHE A 39 -28.182 3.801 4.093 1.00 0.00 O ATOM 640 CB PHE A 39 -30.147 2.104 2.148 1.00 0.00 C ATOM 641 CG PHE A 39 -31.292 1.114 2.383 1.00 0.00 C ATOM 642 CD1 PHE A 39 -32.174 1.302 3.431 1.00 0.00 C ATOM 643 CD2 PHE A 39 -31.455 0.015 1.559 1.00 0.00 C ATOM 644 CE1 PHE A 39 -33.202 0.410 3.650 1.00 0.00 C ATOM 645 CE2 PHE A 39 -32.485 -0.878 1.781 1.00 0.00 C ATOM 646 CZ PHE A 39 -33.357 -0.678 2.826 1.00 0.00 C ATOM 0 H PHE A 39 -30.207 2.264 4.824 1.00 0.00 H new ATOM 0 HA PHE A 39 -28.435 0.916 2.806 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -30.494 3.127 2.295 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -29.790 2.033 1.121 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -32.057 2.155 4.083 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -30.773 -0.146 0.737 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -33.886 0.567 4.471 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -32.606 -1.734 1.134 1.00 0.00 H new ATOM 0 HZ PHE A 39 -34.163 -1.376 2.998 1.00 0.00 H new ATOM 656 N LYS A 40 -27.144 3.033 2.296 1.00 0.00 N ATOM 657 CA LYS A 40 -26.179 4.158 2.295 1.00 0.00 C ATOM 658 C LYS A 40 -26.764 5.350 1.551 1.00 0.00 C ATOM 659 O LYS A 40 -26.276 6.456 1.666 1.00 0.00 O ATOM 660 CB LYS A 40 -24.904 3.666 1.576 1.00 0.00 C ATOM 661 CG LYS A 40 -23.934 4.833 1.287 1.00 0.00 C ATOM 662 CD LYS A 40 -23.543 5.518 2.598 1.00 0.00 C ATOM 663 CE LYS A 40 -22.345 6.435 2.346 1.00 0.00 C ATOM 664 NZ LYS A 40 -21.169 5.644 1.889 1.00 0.00 N ATOM 0 H LYS A 40 -27.016 2.349 1.550 1.00 0.00 H new ATOM 0 HA LYS A 40 -25.955 4.473 3.314 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -24.403 2.918 2.191 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -25.177 3.178 0.641 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -23.043 4.461 0.781 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -24.405 5.552 0.617 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -24.383 6.095 2.986 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -23.293 4.772 3.352 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -22.603 7.181 1.595 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -22.095 6.975 3.259 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -20.294 6.156 2.122 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -21.166 4.720 2.365 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -21.224 5.503 0.860 1.00 0.00 H new ATOM 678 N THR A 41 -27.813 5.098 0.813 1.00 0.00 N ATOM 679 CA THR A 41 -28.456 6.194 0.045 1.00 0.00 C ATOM 680 C THR A 41 -29.919 6.357 0.420 1.00 0.00 C ATOM 681 O THR A 41 -30.550 5.441 0.908 1.00 0.00 O ATOM 682 CB THR A 41 -28.371 5.832 -1.432 1.00 0.00 C ATOM 683 OG1 THR A 41 -29.427 4.916 -1.654 1.00 0.00 O ATOM 684 CG2 THR A 41 -27.092 5.021 -1.713 1.00 0.00 C ATOM 0 H THR A 41 -28.249 4.181 0.712 1.00 0.00 H new ATOM 0 HA THR A 41 -27.945 7.131 0.267 1.00 0.00 H new ATOM 0 HB THR A 41 -28.399 6.736 -2.041 1.00 0.00 H new ATOM 0 HG1 THR A 41 -29.430 4.642 -2.595 1.00 0.00 H new ATOM 0 HG21 THR A 41 -27.046 4.770 -2.773 1.00 0.00 H new ATOM 0 HG22 THR A 41 -26.218 5.614 -1.442 1.00 0.00 H new ATOM 0 HG23 THR A 41 -27.105 4.104 -1.123 1.00 0.00 H new ATOM 692 N LYS A 42 -30.429 7.532 0.181 1.00 0.00 N ATOM 693 CA LYS A 42 -31.841 7.794 0.507 1.00 0.00 C ATOM 694 C LYS A 42 -32.751 7.223 -0.570 1.00 0.00 C ATOM 695 O LYS A 42 -33.940 7.077 -0.370 1.00 0.00 O ATOM 696 CB LYS A 42 -32.046 9.313 0.579 1.00 0.00 C ATOM 697 CG LYS A 42 -33.532 9.611 0.797 1.00 0.00 C ATOM 698 CD LYS A 42 -33.697 11.074 1.215 1.00 0.00 C ATOM 699 CE LYS A 42 -34.851 11.694 0.423 1.00 0.00 C ATOM 700 NZ LYS A 42 -34.449 11.917 -0.993 1.00 0.00 N ATOM 0 H LYS A 42 -29.922 8.318 -0.227 1.00 0.00 H new ATOM 0 HA LYS A 42 -32.086 7.323 1.459 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -31.455 9.733 1.393 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -31.700 9.783 -0.342 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -34.092 9.417 -0.118 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -33.938 8.953 1.565 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -33.897 11.139 2.284 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -32.775 11.625 1.029 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -35.721 11.038 0.462 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -35.145 12.640 0.877 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -35.100 12.597 -1.436 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -33.480 12.294 -1.024 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -34.486 11.016 -1.510 1.00 0.00 H new ATOM 714 N GLY A 43 -32.173 6.910 -1.699 1.00 0.00 N ATOM 715 CA GLY A 43 -32.993 6.345 -2.806 1.00 0.00 C ATOM 716 C GLY A 43 -33.527 4.970 -2.411 1.00 0.00 C ATOM 717 O GLY A 43 -34.720 4.771 -2.299 1.00 0.00 O ATOM 0 H GLY A 43 -31.179 7.020 -1.900 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -33.822 7.015 -3.034 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -32.391 6.264 -3.711 1.00 0.00 H new ATOM 721 N ASN A 44 -32.629 4.045 -2.210 1.00 0.00 N ATOM 722 CA ASN A 44 -33.060 2.684 -1.824 1.00 0.00 C ATOM 723 C ASN A 44 -34.116 2.746 -0.727 1.00 0.00 C ATOM 724 O ASN A 44 -34.986 1.903 -0.651 1.00 0.00 O ATOM 725 CB ASN A 44 -31.833 1.925 -1.299 1.00 0.00 C ATOM 726 CG ASN A 44 -31.006 1.421 -2.484 1.00 0.00 C ATOM 727 OD1 ASN A 44 -31.073 2.058 -3.621 1.00 0.00 O flip ATOM 728 ND2 ASN A 44 -30.290 0.443 -2.387 1.00 0.00 N flip ATOM 0 H ASN A 44 -31.621 4.177 -2.297 1.00 0.00 H new ATOM 0 HA ASN A 44 -33.490 2.180 -2.689 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -31.228 2.578 -0.670 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -32.148 1.087 -0.678 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -30.232 -0.061 -1.502 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -29.748 0.126 -3.191 1.00 0.00 H new ATOM 735 N LEU A 45 -34.018 3.748 0.104 1.00 0.00 N ATOM 736 CA LEU A 45 -35.004 3.885 1.198 1.00 0.00 C ATOM 737 C LEU A 45 -36.406 4.009 0.613 1.00 0.00 C ATOM 738 O LEU A 45 -37.271 3.201 0.884 1.00 0.00 O ATOM 739 CB LEU A 45 -34.659 5.171 1.976 1.00 0.00 C ATOM 740 CG LEU A 45 -35.280 5.147 3.394 1.00 0.00 C ATOM 741 CD1 LEU A 45 -36.809 4.986 3.301 1.00 0.00 C ATOM 742 CD2 LEU A 45 -34.667 3.998 4.220 1.00 0.00 C ATOM 0 H LEU A 45 -33.300 4.471 0.068 1.00 0.00 H new ATOM 0 HA LEU A 45 -34.973 3.014 1.853 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -33.577 5.275 2.051 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -35.026 6.040 1.430 1.00 0.00 H new ATOM 0 HG LEU A 45 -35.060 6.091 3.893 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -37.235 4.970 4.304 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -37.229 5.821 2.741 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -37.046 4.052 2.792 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -35.110 3.989 5.216 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -34.867 3.047 3.725 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -33.590 4.144 4.303 1.00 0.00 H new ATOM 754 N THR A 46 -36.602 5.018 -0.187 1.00 0.00 N ATOM 755 CA THR A 46 -37.935 5.212 -0.799 1.00 0.00 C ATOM 756 C THR A 46 -38.385 3.943 -1.509 1.00 0.00 C ATOM 757 O THR A 46 -39.561 3.646 -1.575 1.00 0.00 O ATOM 758 CB THR A 46 -37.829 6.337 -1.829 1.00 0.00 C ATOM 759 OG1 THR A 46 -37.303 7.444 -1.121 1.00 0.00 O ATOM 760 CG2 THR A 46 -39.221 6.795 -2.285 1.00 0.00 C ATOM 0 H THR A 46 -35.898 5.711 -0.440 1.00 0.00 H new ATOM 0 HA THR A 46 -38.658 5.457 -0.021 1.00 0.00 H new ATOM 0 HB THR A 46 -37.240 6.001 -2.683 1.00 0.00 H new ATOM 0 HG1 THR A 46 -37.207 8.206 -1.730 1.00 0.00 H new ATOM 0 HG21 THR A 46 -39.119 7.596 -3.017 1.00 0.00 H new ATOM 0 HG22 THR A 46 -39.750 5.956 -2.736 1.00 0.00 H new ATOM 0 HG23 THR A 46 -39.784 7.159 -1.426 1.00 0.00 H new ATOM 768 N LYS A 47 -37.434 3.214 -2.031 1.00 0.00 N ATOM 769 CA LYS A 47 -37.786 1.961 -2.741 1.00 0.00 C ATOM 770 C LYS A 47 -38.235 0.879 -1.762 1.00 0.00 C ATOM 771 O LYS A 47 -39.207 0.190 -2.002 1.00 0.00 O ATOM 772 CB LYS A 47 -36.542 1.463 -3.488 1.00 0.00 C ATOM 773 CG LYS A 47 -36.899 0.191 -4.260 1.00 0.00 C ATOM 774 CD LYS A 47 -35.884 -0.017 -5.385 1.00 0.00 C ATOM 775 CE LYS A 47 -36.251 -1.282 -6.163 1.00 0.00 C ATOM 776 NZ LYS A 47 -35.444 -1.377 -7.412 1.00 0.00 N ATOM 0 H LYS A 47 -36.439 3.434 -1.995 1.00 0.00 H new ATOM 0 HA LYS A 47 -38.606 2.166 -3.429 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -36.182 2.231 -4.173 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -35.735 1.261 -2.783 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -36.897 -0.668 -3.589 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -37.905 0.272 -4.672 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -35.879 0.846 -6.051 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -34.879 -0.107 -4.973 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -36.077 -2.161 -5.543 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -37.313 -1.270 -6.409 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -35.705 -2.241 -7.929 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -35.630 -0.546 -8.010 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -34.433 -1.410 -7.170 1.00 0.00 H new ATOM 790 N HIS A 48 -37.521 0.746 -0.676 1.00 0.00 N ATOM 791 CA HIS A 48 -37.903 -0.290 0.320 1.00 0.00 C ATOM 792 C HIS A 48 -39.225 0.059 0.994 1.00 0.00 C ATOM 793 O HIS A 48 -39.876 -0.793 1.566 1.00 0.00 O ATOM 794 CB HIS A 48 -36.806 -0.372 1.395 1.00 0.00 C ATOM 795 CG HIS A 48 -37.301 -1.251 2.544 1.00 0.00 C ATOM 796 ND1 HIS A 48 -37.453 -2.518 2.482 1.00 0.00 N ATOM 797 CD2 HIS A 48 -37.686 -0.901 3.835 1.00 0.00 C ATOM 798 CE1 HIS A 48 -37.889 -2.983 3.588 1.00 0.00 C ATOM 799 NE2 HIS A 48 -38.054 -2.023 4.466 1.00 0.00 N ATOM 0 H HIS A 48 -36.700 1.303 -0.439 1.00 0.00 H new ATOM 0 HA HIS A 48 -38.015 -1.244 -0.195 1.00 0.00 H new ATOM 0 HB2 HIS A 48 -35.892 -0.787 0.970 1.00 0.00 H new ATOM 0 HB3 HIS A 48 -36.563 0.625 1.762 1.00 0.00 H new ATOM 0 HD1 HIS A 48 -37.252 -3.084 1.657 1.00 0.00 H new ATOM 0 HD2 HIS A 48 -37.688 0.095 4.252 1.00 0.00 H new ATOM 0 HE1 HIS A 48 -38.094 -4.027 3.775 1.00 0.00 H new ATOM 807 N MET A 49 -39.602 1.307 0.917 1.00 0.00 N ATOM 808 CA MET A 49 -40.879 1.720 1.550 1.00 0.00 C ATOM 809 C MET A 49 -42.036 1.610 0.564 1.00 0.00 C ATOM 810 O MET A 49 -43.107 1.151 0.908 1.00 0.00 O ATOM 811 CB MET A 49 -40.750 3.182 1.999 1.00 0.00 C ATOM 812 CG MET A 49 -39.991 3.232 3.326 1.00 0.00 C ATOM 813 SD MET A 49 -40.806 2.513 4.774 1.00 0.00 S ATOM 814 CE MET A 49 -39.851 3.395 6.034 1.00 0.00 C ATOM 0 H MET A 49 -39.084 2.049 0.447 1.00 0.00 H new ATOM 0 HA MET A 49 -41.080 1.066 2.398 1.00 0.00 H new ATOM 0 HB2 MET A 49 -40.223 3.763 1.242 1.00 0.00 H new ATOM 0 HB3 MET A 49 -41.738 3.629 2.113 1.00 0.00 H new ATOM 0 HG2 MET A 49 -39.037 2.724 3.189 1.00 0.00 H new ATOM 0 HG3 MET A 49 -39.767 4.275 3.548 1.00 0.00 H new ATOM 0 HE1 MET A 49 -40.194 3.098 7.025 1.00 0.00 H new ATOM 0 HE2 MET A 49 -38.794 3.150 5.927 1.00 0.00 H new ATOM 0 HE3 MET A 49 -39.989 4.469 5.910 1.00 0.00 H new ATOM 824 N LYS A 50 -41.799 2.034 -0.647 1.00 0.00 N ATOM 825 CA LYS A 50 -42.874 1.960 -1.665 1.00 0.00 C ATOM 826 C LYS A 50 -43.468 0.559 -1.726 1.00 0.00 C ATOM 827 O LYS A 50 -44.661 0.392 -1.884 1.00 0.00 O ATOM 828 CB LYS A 50 -42.267 2.298 -3.033 1.00 0.00 C ATOM 829 CG LYS A 50 -43.379 2.771 -3.972 1.00 0.00 C ATOM 830 CD LYS A 50 -42.781 3.066 -5.349 1.00 0.00 C ATOM 831 CE LYS A 50 -43.778 3.895 -6.161 1.00 0.00 C ATOM 832 NZ LYS A 50 -45.038 3.129 -6.377 1.00 0.00 N ATOM 0 H LYS A 50 -40.914 2.425 -0.970 1.00 0.00 H new ATOM 0 HA LYS A 50 -43.664 2.663 -1.400 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -41.509 3.074 -2.927 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -41.770 1.422 -3.450 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -44.152 2.007 -4.054 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -43.856 3.665 -3.570 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -41.841 3.607 -5.242 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -42.556 2.135 -5.868 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -43.996 4.826 -5.639 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -43.339 4.164 -7.122 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -45.620 3.612 -7.091 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -44.809 2.170 -6.708 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -45.566 3.070 -5.483 1.00 0.00 H new ATOM 846 N SER A 51 -42.622 -0.428 -1.599 1.00 0.00 N ATOM 847 CA SER A 51 -43.119 -1.825 -1.647 1.00 0.00 C ATOM 848 C SER A 51 -44.231 -2.044 -0.627 1.00 0.00 C ATOM 849 O SER A 51 -44.391 -1.271 0.296 1.00 0.00 O ATOM 850 CB SER A 51 -41.953 -2.765 -1.315 1.00 0.00 C ATOM 851 OG SER A 51 -42.576 -4.020 -1.081 1.00 0.00 O ATOM 0 H SER A 51 -41.616 -0.325 -1.465 1.00 0.00 H new ATOM 0 HA SER A 51 -43.516 -2.026 -2.642 1.00 0.00 H new ATOM 0 HB2 SER A 51 -41.240 -2.821 -2.137 1.00 0.00 H new ATOM 0 HB3 SER A 51 -41.403 -2.423 -0.438 1.00 0.00 H new ATOM 0 HG SER A 51 -41.894 -4.688 -0.861 1.00 0.00 H new ATOM 857 N LYS A 52 -44.977 -3.097 -0.815 1.00 0.00 N ATOM 858 CA LYS A 52 -46.083 -3.387 0.131 1.00 0.00 C ATOM 859 C LYS A 52 -45.537 -3.863 1.475 1.00 0.00 C ATOM 860 O LYS A 52 -46.282 -4.294 2.333 1.00 0.00 O ATOM 861 CB LYS A 52 -46.948 -4.505 -0.473 1.00 0.00 C ATOM 862 CG LYS A 52 -47.646 -3.981 -1.737 1.00 0.00 C ATOM 863 CD LYS A 52 -48.654 -2.884 -1.361 1.00 0.00 C ATOM 864 CE LYS A 52 -49.934 -3.081 -2.179 1.00 0.00 C ATOM 865 NZ LYS A 52 -50.559 -4.396 -1.862 1.00 0.00 N ATOM 0 H LYS A 52 -44.868 -3.764 -1.579 1.00 0.00 H new ATOM 0 HA LYS A 52 -46.664 -2.479 0.293 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -46.329 -5.368 -0.717 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -47.689 -4.840 0.253 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -46.907 -3.585 -2.433 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -48.157 -4.798 -2.246 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -48.878 -2.928 -0.295 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -48.230 -1.899 -1.557 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -50.637 -2.276 -1.964 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -49.704 -3.028 -3.243 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -51.594 -4.306 -1.900 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -50.247 -5.105 -2.556 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -50.272 -4.696 -0.908 1.00 0.00 H new ATOM 879 N ALA A 53 -44.244 -3.776 1.632 1.00 0.00 N ATOM 880 CA ALA A 53 -43.632 -4.218 2.912 1.00 0.00 C ATOM 881 C ALA A 53 -44.393 -3.652 4.105 1.00 0.00 C ATOM 882 O ALA A 53 -45.147 -4.352 4.752 1.00 0.00 O ATOM 883 CB ALA A 53 -42.186 -3.703 2.961 1.00 0.00 C ATOM 0 H ALA A 53 -43.591 -3.420 0.934 1.00 0.00 H new ATOM 0 HA ALA A 53 -43.665 -5.306 2.963 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -41.719 -4.018 3.894 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -41.626 -4.111 2.120 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -42.185 -2.614 2.904 1.00 0.00 H new ATOM 889 N HIS A 54 -44.183 -2.393 4.376 1.00 0.00 N ATOM 890 CA HIS A 54 -44.878 -1.769 5.511 1.00 0.00 C ATOM 891 C HIS A 54 -44.672 -0.261 5.507 1.00 0.00 C ATOM 892 O HIS A 54 -43.605 0.228 5.821 1.00 0.00 O ATOM 893 CB HIS A 54 -44.304 -2.348 6.799 1.00 0.00 C ATOM 894 CG HIS A 54 -42.832 -2.716 6.598 1.00 0.00 C ATOM 895 ND1 HIS A 54 -42.393 -3.909 6.460 1.00 0.00 N ATOM 896 CD2 HIS A 54 -41.697 -1.908 6.581 1.00 0.00 C ATOM 897 CE1 HIS A 54 -41.120 -3.921 6.365 1.00 0.00 C ATOM 898 NE2 HIS A 54 -40.636 -2.711 6.432 1.00 0.00 N ATOM 0 H HIS A 54 -43.558 -1.778 3.854 1.00 0.00 H new ATOM 0 HA HIS A 54 -45.946 -1.971 5.435 1.00 0.00 H new ATOM 0 HB2 HIS A 54 -44.399 -1.623 7.607 1.00 0.00 H new ATOM 0 HB3 HIS A 54 -44.871 -3.231 7.095 1.00 0.00 H new ATOM 0 HD1 HIS A 54 -42.982 -4.741 6.430 1.00 0.00 H new ATOM 0 HD2 HIS A 54 -41.677 -0.832 6.671 1.00 0.00 H new ATOM 0 HE1 HIS A 54 -40.523 -4.813 6.245 1.00 0.00 H new ATOM 906 N SER A 55 -45.703 0.442 5.151 1.00 0.00 N ATOM 907 CA SER A 55 -45.612 1.914 5.114 1.00 0.00 C ATOM 908 C SER A 55 -46.955 2.531 5.472 1.00 0.00 C ATOM 909 O SER A 55 -47.845 2.611 4.652 1.00 0.00 O ATOM 910 CB SER A 55 -45.229 2.343 3.690 1.00 0.00 C ATOM 911 OG SER A 55 -43.887 1.903 3.543 1.00 0.00 O ATOM 0 H SER A 55 -46.608 0.055 4.883 1.00 0.00 H new ATOM 0 HA SER A 55 -44.864 2.251 5.831 1.00 0.00 H new ATOM 0 HB2 SER A 55 -45.882 1.885 2.947 1.00 0.00 H new ATOM 0 HB3 SER A 55 -45.310 3.423 3.564 1.00 0.00 H new ATOM 0 HG SER A 55 -43.725 1.653 2.609 1.00 0.00 H new ATOM 917 N LYS A 56 -47.073 2.934 6.702 1.00 0.00 N ATOM 918 CA LYS A 56 -48.342 3.554 7.165 1.00 0.00 C ATOM 919 C LYS A 56 -48.508 4.958 6.592 1.00 0.00 C ATOM 920 O LYS A 56 -48.590 5.924 7.324 1.00 0.00 O ATOM 921 CB LYS A 56 -48.296 3.658 8.697 1.00 0.00 C ATOM 922 CG LYS A 56 -47.981 2.279 9.290 1.00 0.00 C ATOM 923 CD LYS A 56 -47.869 2.394 10.818 1.00 0.00 C ATOM 924 CE LYS A 56 -49.263 2.288 11.450 1.00 0.00 C ATOM 925 NZ LYS A 56 -49.517 0.897 11.920 1.00 0.00 N ATOM 0 H LYS A 56 -46.343 2.861 7.410 1.00 0.00 H new ATOM 0 HA LYS A 56 -49.177 2.939 6.831 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -47.537 4.379 9.001 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -49.251 4.020 9.077 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -48.764 1.569 9.024 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -47.049 1.896 8.874 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -47.223 1.606 11.205 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -47.409 3.344 11.088 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -49.343 2.982 12.287 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -50.022 2.577 10.723 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -50.464 0.842 12.345 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -49.461 0.242 11.114 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -48.803 0.635 12.630 1.00 0.00 H new ATOM 939 N LYS A 57 -48.554 5.044 5.295 1.00 0.00 N ATOM 940 CA LYS A 57 -48.713 6.368 4.655 1.00 0.00 C ATOM 941 C LYS A 57 -49.942 7.089 5.201 1.00 0.00 C ATOM 942 O LYS A 57 -50.164 8.199 4.746 1.00 0.00 O ATOM 943 CB LYS A 57 -48.900 6.152 3.146 1.00 0.00 C ATOM 944 CG LYS A 57 -50.186 5.351 2.912 1.00 0.00 C ATOM 945 CD LYS A 57 -49.976 4.373 1.751 1.00 0.00 C ATOM 946 CE LYS A 57 -49.667 5.161 0.476 1.00 0.00 C ATOM 947 NZ LYS A 57 -49.901 4.316 -0.728 1.00 0.00 N ATOM 948 OXT LYS A 57 -50.590 6.492 6.044 1.00 0.00 O ATOM 0 H LYS A 57 -48.488 4.254 4.654 1.00 0.00 H new ATOM 0 HA LYS A 57 -47.831 6.974 4.862 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -48.956 7.112 2.632 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -48.044 5.619 2.733 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -50.457 4.806 3.816 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -51.012 6.026 2.688 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -49.157 3.691 1.978 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -50.868 3.763 1.608 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -50.294 6.051 0.430 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -48.632 5.501 0.493 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -49.687 4.865 -1.585 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -49.284 3.479 -0.690 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -50.895 4.012 -0.751 1.00 0.00 H new TER 962 LYS A 57 HETATM 963 ZN ZN A 60 -19.738 -5.905 -1.025 1.00 0.00 ZN HETATM 964 ZN ZN A 61 -38.711 -2.204 6.346 1.00 0.00 ZN