USER MOD reduce.3.24.130724 H: found=0, std=0, add=491, rem=0, adj=20 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 20 HIS HE2 : A 20 HIS NE2 : A 60 ZNZN :(H bumps) USER MOD NoAdj-H: A 24 HIS HE2 : A 24 HIS NE2 : A 60 ZNZN :(H bumps) USER MOD NoAdj-H: A 48 HIS HE2 : A 48 HIS NE2 : A 61 ZNZN :(H bumps) USER MOD NoAdj-H: A 54 HIS HE2 : A 54 HIS NE2 : A 61 ZNZN :(H bumps) USER MOD Set 1.1: A 33 THR OG1 : rot 180:sc= 0.0313 USER MOD Set 1.2: A 49 MET CE :methyl 159:sc= -0.974 (180deg=-1.01) USER MOD Set 2.1: A 31 HIS : no HD1:sc= -3.24 K(o=-6.5,f=-2.9) USER MOD Set 2.2: A 38 SER OG : rot -150:sc= -3.29! USER MOD Single : A 1 LYS N :NH3+ -161:sc= -0.626 (180deg=-0.98) 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 SER OG : rot 180:sc= -0.573 USER MOD Single : A 16 MET CE :methyl -155:sc=-0.00415 (180deg=-1.04) USER MOD Single : A 18 LYS NZ :NH3+ -159:sc= -0.178 (180deg=-0.832) USER MOD Single : A 19 LYS NZ :NH3+ 158:sc= -0.0121 (180deg=-0.75) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0.0406 USER MOD Single : A 25 THR OG1 : rot -107:sc= -0.216! USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 ASN : amide:sc= -0.341 K(o=-0.34,f=-0.89) USER MOD Single : A 40 LYS NZ :NH3+ -149:sc= -0.147 (180deg=-0.769) USER MOD Single : A 41 THR OG1 : rot 180:sc= 0.0505 USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 ASN : amide:sc= -0.109 K(o=-0.11,f=-2.5!) USER MOD Single : A 46 THR OG1 : rot 180:sc= 0 USER MOD Single : A 47 LYS NZ :NH3+ -166:sc= 0 (180deg=-0.0409) USER MOD Single : A 50 LYS NZ :NH3+ 167:sc= -0.0295 (180deg=-0.258) USER MOD Single : A 51 SER OG : rot 180:sc= -0.212 USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 SER OG : rot -138:sc= 0.126 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 -12.618 -8.397 -12.242 1.00 0.00 N ATOM 2 CA LYS A 1 -12.514 -8.952 -10.871 1.00 0.00 C ATOM 3 C LYS A 1 -13.119 -7.978 -9.864 1.00 0.00 C ATOM 4 O LYS A 1 -13.322 -8.317 -8.715 1.00 0.00 O ATOM 5 CB LYS A 1 -11.039 -9.180 -10.507 1.00 0.00 C ATOM 6 CG LYS A 1 -10.735 -10.679 -10.562 1.00 0.00 C ATOM 7 CD LYS A 1 -11.340 -11.362 -9.333 1.00 0.00 C ATOM 8 CE LYS A 1 -10.224 -11.684 -8.337 1.00 0.00 C ATOM 9 NZ LYS A 1 -10.797 -12.038 -7.008 1.00 0.00 N ATOM 0 H1 LYS A 1 -12.512 -9.164 -12.936 1.00 0.00 H new ATOM 0 H2 LYS A 1 -13.547 -7.946 -12.364 1.00 0.00 H new ATOM 0 H3 LYS A 1 -11.868 -7.691 -12.389 1.00 0.00 H new ATOM 0 HA LYS A 1 -13.054 -9.898 -10.841 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -10.393 -8.640 -11.199 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -10.833 -8.791 -9.510 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -11.147 -11.112 -11.473 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -9.658 -10.843 -10.590 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -12.082 -10.712 -8.869 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -11.856 -12.276 -9.627 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -9.621 -12.511 -8.712 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -9.560 -10.826 -8.236 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -10.026 -12.254 -6.344 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -11.353 -11.237 -6.645 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -11.413 -12.870 -7.106 1.00 0.00 H new ATOM 25 N TYR A 2 -13.396 -6.784 -10.315 1.00 0.00 N ATOM 26 CA TYR A 2 -13.989 -5.774 -9.399 1.00 0.00 C ATOM 27 C TYR A 2 -15.505 -5.741 -9.537 1.00 0.00 C ATOM 28 O TYR A 2 -16.074 -4.726 -9.899 1.00 0.00 O ATOM 29 CB TYR A 2 -13.444 -4.396 -9.774 1.00 0.00 C ATOM 30 CG TYR A 2 -11.929 -4.362 -9.570 1.00 0.00 C ATOM 31 CD1 TYR A 2 -11.397 -4.190 -8.310 1.00 0.00 C ATOM 32 CD2 TYR A 2 -11.074 -4.478 -10.648 1.00 0.00 C ATOM 33 CE1 TYR A 2 -10.030 -4.131 -8.129 1.00 0.00 C ATOM 34 CE2 TYR A 2 -9.707 -4.420 -10.466 1.00 0.00 C ATOM 35 CZ TYR A 2 -9.175 -4.246 -9.206 1.00 0.00 C ATOM 36 OH TYR A 2 -7.809 -4.185 -9.024 1.00 0.00 O ATOM 0 H TYR A 2 -13.238 -6.468 -11.272 1.00 0.00 H new ATOM 0 HA TYR A 2 -13.730 -6.037 -8.373 1.00 0.00 H new ATOM 0 HB2 TYR A 2 -13.685 -4.171 -10.813 1.00 0.00 H new ATOM 0 HB3 TYR A 2 -13.919 -3.629 -9.163 1.00 0.00 H new ATOM 0 HD1 TYR A 2 -12.055 -4.101 -7.458 1.00 0.00 H new ATOM 0 HD2 TYR A 2 -11.478 -4.615 -11.640 1.00 0.00 H new ATOM 0 HE1 TYR A 2 -9.626 -3.994 -7.137 1.00 0.00 H new ATOM 0 HE2 TYR A 2 -9.049 -4.512 -11.317 1.00 0.00 H new ATOM 0 HH TYR A 2 -7.359 -4.285 -9.889 1.00 0.00 H new ATOM 46 N ILE A 3 -16.125 -6.855 -9.255 1.00 0.00 N ATOM 47 CA ILE A 3 -17.606 -6.927 -9.357 1.00 0.00 C ATOM 48 C ILE A 3 -18.186 -7.529 -8.087 1.00 0.00 C ATOM 49 O ILE A 3 -17.894 -8.660 -7.750 1.00 0.00 O ATOM 50 CB ILE A 3 -17.968 -7.829 -10.541 1.00 0.00 C ATOM 51 CG1 ILE A 3 -17.230 -7.364 -11.792 1.00 0.00 C ATOM 52 CG2 ILE A 3 -19.478 -7.718 -10.798 1.00 0.00 C ATOM 53 CD1 ILE A 3 -16.029 -8.280 -12.036 1.00 0.00 C ATOM 0 H ILE A 3 -15.668 -7.717 -8.959 1.00 0.00 H new ATOM 0 HA ILE A 3 -18.011 -5.925 -9.497 1.00 0.00 H new ATOM 0 HB ILE A 3 -17.688 -8.857 -10.312 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -17.899 -7.384 -12.652 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -16.898 -6.333 -11.671 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -19.752 -8.355 -11.639 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -20.023 -8.036 -9.909 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -19.733 -6.684 -11.029 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -15.497 -7.953 -12.929 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -15.358 -8.237 -11.178 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -16.375 -9.304 -12.175 1.00 0.00 H new ATOM 65 N CYS A 4 -19.000 -6.774 -7.395 1.00 0.00 N ATOM 66 CA CYS A 4 -19.584 -7.323 -6.150 1.00 0.00 C ATOM 67 C CYS A 4 -20.480 -8.512 -6.446 1.00 0.00 C ATOM 68 O CYS A 4 -21.530 -8.375 -7.042 1.00 0.00 O ATOM 69 CB CYS A 4 -20.415 -6.247 -5.445 1.00 0.00 C ATOM 70 SG CYS A 4 -21.440 -6.794 -4.062 1.00 0.00 S ATOM 0 H CYS A 4 -19.277 -5.822 -7.636 1.00 0.00 H new ATOM 0 HA CYS A 4 -18.763 -7.646 -5.510 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -19.736 -5.476 -5.082 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -21.063 -5.778 -6.185 1.00 0.00 H new ATOM 75 N GLU A 5 -20.043 -9.659 -6.023 1.00 0.00 N ATOM 76 CA GLU A 5 -20.842 -10.881 -6.260 1.00 0.00 C ATOM 77 C GLU A 5 -22.194 -10.814 -5.551 1.00 0.00 C ATOM 78 O GLU A 5 -23.106 -11.543 -5.887 1.00 0.00 O ATOM 79 CB GLU A 5 -20.058 -12.081 -5.711 1.00 0.00 C ATOM 80 CG GLU A 5 -18.725 -12.193 -6.452 1.00 0.00 C ATOM 81 CD GLU A 5 -17.578 -11.952 -5.468 1.00 0.00 C ATOM 82 OE1 GLU A 5 -17.700 -10.997 -4.719 1.00 0.00 O ATOM 83 OE2 GLU A 5 -16.646 -12.737 -5.522 1.00 0.00 O ATOM 0 H GLU A 5 -19.166 -9.802 -5.523 1.00 0.00 H new ATOM 0 HA GLU A 5 -21.023 -10.977 -7.331 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -19.884 -11.959 -4.642 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -20.636 -12.997 -5.837 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -18.629 -13.180 -6.905 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -18.684 -11.465 -7.262 1.00 0.00 H new ATOM 90 N GLU A 6 -22.304 -9.943 -4.581 1.00 0.00 N ATOM 91 CA GLU A 6 -23.583 -9.829 -3.855 1.00 0.00 C ATOM 92 C GLU A 6 -24.584 -9.003 -4.654 1.00 0.00 C ATOM 93 O GLU A 6 -25.594 -9.511 -5.101 1.00 0.00 O ATOM 94 CB GLU A 6 -23.314 -9.138 -2.511 1.00 0.00 C ATOM 95 CG GLU A 6 -24.399 -9.545 -1.512 1.00 0.00 C ATOM 96 CD GLU A 6 -24.186 -11.003 -1.099 1.00 0.00 C ATOM 97 OE1 GLU A 6 -23.032 -11.345 -0.895 1.00 0.00 O ATOM 98 OE2 GLU A 6 -25.189 -11.692 -1.012 1.00 0.00 O ATOM 0 H GLU A 6 -21.564 -9.314 -4.269 1.00 0.00 H new ATOM 0 HA GLU A 6 -24.002 -10.824 -3.702 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -22.331 -9.420 -2.134 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -23.308 -8.056 -2.639 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -24.363 -8.898 -0.636 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -25.385 -9.422 -1.959 1.00 0.00 H new ATOM 105 N CYS A 7 -24.290 -7.741 -4.821 1.00 0.00 N ATOM 106 CA CYS A 7 -25.222 -6.879 -5.591 1.00 0.00 C ATOM 107 C CYS A 7 -25.052 -7.126 -7.077 1.00 0.00 C ATOM 108 O CYS A 7 -25.998 -7.428 -7.777 1.00 0.00 O ATOM 109 CB CYS A 7 -24.886 -5.406 -5.324 1.00 0.00 C ATOM 110 SG CYS A 7 -24.681 -4.888 -3.623 1.00 0.00 S ATOM 0 H CYS A 7 -23.455 -7.278 -4.461 1.00 0.00 H new ATOM 0 HA CYS A 7 -26.242 -7.109 -5.285 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -23.965 -5.171 -5.858 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -25.675 -4.798 -5.766 1.00 0.00 H new ATOM 115 N GLY A 8 -23.829 -6.988 -7.525 1.00 0.00 N ATOM 116 CA GLY A 8 -23.532 -7.203 -8.966 1.00 0.00 C ATOM 117 C GLY A 8 -23.052 -5.896 -9.595 1.00 0.00 C ATOM 118 O GLY A 8 -23.121 -5.718 -10.794 1.00 0.00 O ATOM 0 H GLY A 8 -23.025 -6.735 -6.950 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -22.769 -7.973 -9.079 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -24.424 -7.560 -9.481 1.00 0.00 H new ATOM 122 N ILE A 9 -22.574 -5.000 -8.766 1.00 0.00 N ATOM 123 CA ILE A 9 -22.091 -3.710 -9.298 1.00 0.00 C ATOM 124 C ILE A 9 -20.810 -3.906 -10.098 1.00 0.00 C ATOM 125 O ILE A 9 -19.951 -4.674 -9.711 1.00 0.00 O ATOM 126 CB ILE A 9 -21.821 -2.755 -8.123 1.00 0.00 C ATOM 127 CG1 ILE A 9 -21.878 -1.308 -8.617 1.00 0.00 C ATOM 128 CG2 ILE A 9 -20.412 -3.031 -7.552 1.00 0.00 C ATOM 129 CD1 ILE A 9 -21.762 -0.358 -7.426 1.00 0.00 C ATOM 0 H ILE A 9 -22.502 -5.114 -7.755 1.00 0.00 H new ATOM 0 HA ILE A 9 -22.850 -3.290 -9.958 1.00 0.00 H new ATOM 0 HB ILE A 9 -22.574 -2.912 -7.351 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -21.070 -1.122 -9.324 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -22.813 -1.130 -9.148 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -20.218 -2.355 -6.719 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -20.356 -4.062 -7.203 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -19.666 -2.870 -8.330 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -21.803 0.673 -7.778 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -22.586 -0.538 -6.735 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -20.815 -0.530 -6.914 1.00 0.00 H new ATOM 141 N ARG A 10 -20.714 -3.214 -11.208 1.00 0.00 N ATOM 142 CA ARG A 10 -19.499 -3.340 -12.055 1.00 0.00 C ATOM 143 C ARG A 10 -18.650 -2.073 -11.997 1.00 0.00 C ATOM 144 O ARG A 10 -19.104 -1.005 -12.357 1.00 0.00 O ATOM 145 CB ARG A 10 -19.956 -3.550 -13.507 1.00 0.00 C ATOM 146 CG ARG A 10 -18.739 -3.867 -14.394 1.00 0.00 C ATOM 147 CD ARG A 10 -19.112 -4.961 -15.399 1.00 0.00 C ATOM 148 NE ARG A 10 -20.201 -4.458 -16.283 1.00 0.00 N ATOM 149 CZ ARG A 10 -19.932 -3.537 -17.170 1.00 0.00 C ATOM 150 NH1 ARG A 10 -19.457 -3.900 -18.330 1.00 0.00 N ATOM 151 NH2 ARG A 10 -20.149 -2.287 -16.867 1.00 0.00 N ATOM 0 H ARG A 10 -21.424 -2.571 -11.558 1.00 0.00 H new ATOM 0 HA ARG A 10 -18.900 -4.175 -11.693 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -20.677 -4.366 -13.557 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -20.461 -2.656 -13.872 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -18.415 -2.969 -14.921 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -17.902 -4.194 -13.778 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -18.242 -5.238 -15.994 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -19.438 -5.859 -14.874 1.00 0.00 H new ATOM 0 HE ARG A 10 -21.147 -4.829 -16.197 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -19.302 -4.888 -18.531 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -19.241 -3.196 -19.036 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -20.523 -2.042 -15.950 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -19.945 -1.555 -17.547 1.00 0.00 H new HETATM 165 N ABA A 11 -17.435 -2.222 -11.538 1.00 0.00 N HETATM 166 CA ABA A 11 -16.527 -1.046 -11.445 1.00 0.00 C HETATM 167 C ABA A 11 -15.157 -1.400 -12.007 1.00 0.00 C HETATM 168 O ABA A 11 -14.353 -2.020 -11.344 1.00 0.00 O HETATM 169 CB ABA A 11 -16.379 -0.658 -9.970 1.00 0.00 C HETATM 170 CG ABA A 11 -17.752 -0.294 -9.400 1.00 0.00 C HETATM 0 HG3 ABA A 11 -18.420 -1.151 -9.485 1.00 0.00 H new HETATM 0 HG2 ABA A 11 -18.166 0.546 -9.957 1.00 0.00 H new HETATM 0 HG1 ABA A 11 -17.649 -0.018 -8.351 1.00 0.00 H new HETATM 0 HB3 ABA A 11 -15.697 0.186 -9.871 1.00 0.00 H new HETATM 0 HB2 ABA A 11 -15.947 -1.485 -9.407 1.00 0.00 H new HETATM 0 HA ABA A 11 -16.943 -0.217 -12.017 1.00 0.00 H new HETATM 0 H ABA A 11 -17.096 -3.098 -11.937 1.00 0.00 H new ATOM 178 N LYS A 12 -14.915 -0.986 -13.219 1.00 0.00 N ATOM 179 CA LYS A 12 -13.609 -1.281 -13.858 1.00 0.00 C ATOM 180 C LYS A 12 -12.426 -0.707 -13.076 1.00 0.00 C ATOM 181 O LYS A 12 -11.315 -0.698 -13.572 1.00 0.00 O ATOM 182 CB LYS A 12 -13.616 -0.660 -15.261 1.00 0.00 C ATOM 183 CG LYS A 12 -14.317 -1.617 -16.226 1.00 0.00 C ATOM 184 CD LYS A 12 -14.366 -0.982 -17.616 1.00 0.00 C ATOM 185 CE LYS A 12 -15.271 -1.820 -18.521 1.00 0.00 C ATOM 186 NZ LYS A 12 -15.141 -1.383 -19.939 1.00 0.00 N ATOM 0 H LYS A 12 -15.569 -0.455 -13.794 1.00 0.00 H new ATOM 0 HA LYS A 12 -13.486 -2.364 -13.888 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -14.130 0.301 -15.245 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -12.596 -0.470 -15.594 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -13.785 -2.567 -16.266 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -15.326 -1.832 -15.875 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -14.743 0.039 -17.549 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -13.363 -0.924 -18.038 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -15.007 -2.874 -18.434 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -16.308 -1.723 -18.198 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -15.762 -1.962 -20.539 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -15.415 -0.383 -20.021 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -14.155 -1.498 -20.249 1.00 0.00 H new ATOM 200 N LYS A 13 -12.672 -0.233 -11.877 1.00 0.00 N ATOM 201 CA LYS A 13 -11.552 0.336 -11.078 1.00 0.00 C ATOM 202 C LYS A 13 -11.715 -0.005 -9.576 1.00 0.00 C ATOM 203 O LYS A 13 -12.825 -0.115 -9.092 1.00 0.00 O ATOM 204 CB LYS A 13 -11.591 1.861 -11.237 1.00 0.00 C ATOM 205 CG LYS A 13 -11.187 2.236 -12.666 1.00 0.00 C ATOM 206 CD LYS A 13 -10.910 3.737 -12.728 1.00 0.00 C ATOM 207 CE LYS A 13 -9.399 3.969 -12.669 1.00 0.00 C ATOM 208 NZ LYS A 13 -9.104 5.390 -12.332 1.00 0.00 N ATOM 0 H LYS A 13 -13.587 -0.217 -11.427 1.00 0.00 H new ATOM 0 HA LYS A 13 -10.609 -0.083 -11.430 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -12.592 2.234 -11.021 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -10.915 2.329 -10.522 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -10.300 1.677 -12.965 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -11.982 1.971 -13.364 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -11.320 4.158 -13.646 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -11.401 4.245 -11.898 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -8.953 3.312 -11.923 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -8.948 3.715 -13.628 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -8.074 5.532 -12.296 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -9.514 6.011 -13.059 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -9.518 5.620 -11.406 1.00 0.00 H new ATOM 222 N PRO A 14 -10.599 -0.166 -8.854 1.00 0.00 N ATOM 223 CA PRO A 14 -10.658 -0.488 -7.422 1.00 0.00 C ATOM 224 C PRO A 14 -11.337 0.622 -6.627 1.00 0.00 C ATOM 225 O PRO A 14 -12.440 0.454 -6.171 1.00 0.00 O ATOM 226 CB PRO A 14 -9.183 -0.601 -6.979 1.00 0.00 C ATOM 227 CG PRO A 14 -8.303 -0.164 -8.182 1.00 0.00 C ATOM 228 CD PRO A 14 -9.228 -0.050 -9.400 1.00 0.00 C ATOM 0 HA PRO A 14 -11.231 -1.399 -7.248 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -8.992 0.033 -6.113 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -8.948 -1.623 -6.683 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -7.817 0.790 -7.977 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -7.513 -0.892 -8.365 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -9.087 0.901 -9.914 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -9.024 -0.838 -10.125 1.00 0.00 H new ATOM 236 N SER A 15 -10.651 1.740 -6.496 1.00 0.00 N ATOM 237 CA SER A 15 -11.212 2.904 -5.732 1.00 0.00 C ATOM 238 C SER A 15 -12.740 2.892 -5.688 1.00 0.00 C ATOM 239 O SER A 15 -13.333 3.093 -4.644 1.00 0.00 O ATOM 240 CB SER A 15 -10.754 4.196 -6.422 1.00 0.00 C ATOM 241 OG SER A 15 -11.413 4.172 -7.679 1.00 0.00 O ATOM 0 H SER A 15 -9.722 1.894 -6.888 1.00 0.00 H new ATOM 0 HA SER A 15 -10.851 2.839 -4.706 1.00 0.00 H new ATOM 0 HB2 SER A 15 -11.032 5.077 -5.843 1.00 0.00 H new ATOM 0 HB3 SER A 15 -9.671 4.222 -6.541 1.00 0.00 H new ATOM 0 HG SER A 15 -11.173 4.974 -8.189 1.00 0.00 H new ATOM 247 N MET A 16 -13.355 2.650 -6.815 1.00 0.00 N ATOM 248 CA MET A 16 -14.837 2.624 -6.836 1.00 0.00 C ATOM 249 C MET A 16 -15.342 1.373 -6.123 1.00 0.00 C ATOM 250 O MET A 16 -16.076 1.464 -5.159 1.00 0.00 O ATOM 251 CB MET A 16 -15.309 2.604 -8.307 1.00 0.00 C ATOM 252 CG MET A 16 -15.253 4.026 -8.910 1.00 0.00 C ATOM 253 SD MET A 16 -16.313 4.367 -10.340 1.00 0.00 S ATOM 254 CE MET A 16 -15.923 2.876 -11.289 1.00 0.00 C ATOM 0 H MET A 16 -12.898 2.472 -7.709 1.00 0.00 H new ATOM 0 HA MET A 16 -15.229 3.505 -6.328 1.00 0.00 H new ATOM 0 HB2 MET A 16 -14.679 1.930 -8.888 1.00 0.00 H new ATOM 0 HB3 MET A 16 -16.327 2.218 -8.364 1.00 0.00 H new ATOM 0 HG2 MET A 16 -15.509 4.736 -8.124 1.00 0.00 H new ATOM 0 HG3 MET A 16 -14.222 4.229 -9.199 1.00 0.00 H new ATOM 0 HE1 MET A 16 -16.093 3.065 -12.349 1.00 0.00 H new ATOM 0 HE2 MET A 16 -14.879 2.607 -11.131 1.00 0.00 H new ATOM 0 HE3 MET A 16 -16.562 2.057 -10.959 1.00 0.00 H new ATOM 264 N LEU A 17 -14.941 0.221 -6.603 1.00 0.00 N ATOM 265 CA LEU A 17 -15.399 -1.027 -5.942 1.00 0.00 C ATOM 266 C LEU A 17 -15.030 -0.936 -4.465 1.00 0.00 C ATOM 267 O LEU A 17 -15.840 -1.154 -3.592 1.00 0.00 O ATOM 268 CB LEU A 17 -14.650 -2.209 -6.592 1.00 0.00 C ATOM 269 CG LEU A 17 -15.371 -3.565 -6.326 1.00 0.00 C ATOM 270 CD1 LEU A 17 -15.513 -3.799 -4.821 1.00 0.00 C ATOM 271 CD2 LEU A 17 -16.767 -3.596 -6.994 1.00 0.00 C ATOM 0 H LEU A 17 -14.328 0.097 -7.409 1.00 0.00 H new ATOM 0 HA LEU A 17 -16.475 -1.166 -6.048 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -14.571 -2.043 -7.666 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -13.633 -2.255 -6.201 1.00 0.00 H new ATOM 0 HG LEU A 17 -14.765 -4.359 -6.761 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -16.018 -4.749 -4.647 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -14.525 -3.824 -4.362 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -16.098 -2.991 -4.381 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -17.246 -4.554 -6.791 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -17.381 -2.791 -6.591 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -16.658 -3.465 -8.071 1.00 0.00 H new ATOM 283 N LYS A 18 -13.792 -0.589 -4.233 1.00 0.00 N ATOM 284 CA LYS A 18 -13.290 -0.457 -2.844 1.00 0.00 C ATOM 285 C LYS A 18 -14.356 0.149 -1.934 1.00 0.00 C ATOM 286 O LYS A 18 -14.745 -0.434 -0.947 1.00 0.00 O ATOM 287 CB LYS A 18 -12.086 0.504 -2.875 1.00 0.00 C ATOM 288 CG LYS A 18 -10.952 -0.040 -1.996 1.00 0.00 C ATOM 289 CD LYS A 18 -10.105 -1.026 -2.807 1.00 0.00 C ATOM 290 CE LYS A 18 -8.919 -1.481 -1.957 1.00 0.00 C ATOM 291 NZ LYS A 18 -8.112 -0.309 -1.512 1.00 0.00 N ATOM 0 H LYS A 18 -13.103 -0.390 -4.959 1.00 0.00 H new ATOM 0 HA LYS A 18 -13.020 -1.442 -2.462 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -11.735 0.626 -3.900 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -12.389 1.490 -2.522 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -10.330 0.780 -1.637 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -11.365 -0.536 -1.117 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -10.707 -1.885 -3.103 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -9.752 -0.553 -3.724 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -9.278 -2.033 -1.088 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -8.293 -2.163 -2.532 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -7.154 -0.624 -1.257 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -8.054 0.386 -2.284 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -8.564 0.130 -0.685 1.00 0.00 H new ATOM 305 N LYS A 19 -14.805 1.317 -2.283 1.00 0.00 N ATOM 306 CA LYS A 19 -15.836 1.968 -1.454 1.00 0.00 C ATOM 307 C LYS A 19 -17.134 1.163 -1.460 1.00 0.00 C ATOM 308 O LYS A 19 -17.801 1.048 -0.451 1.00 0.00 O ATOM 309 CB LYS A 19 -16.115 3.361 -2.036 1.00 0.00 C ATOM 310 CG LYS A 19 -15.219 4.386 -1.337 1.00 0.00 C ATOM 311 CD LYS A 19 -15.290 5.714 -2.094 1.00 0.00 C ATOM 312 CE LYS A 19 -14.883 6.851 -1.154 1.00 0.00 C ATOM 313 NZ LYS A 19 -13.760 6.423 -0.272 1.00 0.00 N ATOM 0 H LYS A 19 -14.502 1.843 -3.103 1.00 0.00 H new ATOM 0 HA LYS A 19 -15.475 2.034 -0.428 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -15.924 3.365 -3.109 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -17.164 3.623 -1.898 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -15.541 4.524 -0.305 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -14.191 4.026 -1.305 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -14.629 5.688 -2.960 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -16.300 5.879 -2.468 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -14.584 7.723 -1.736 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -15.736 7.151 -0.546 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -13.255 7.262 0.079 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -14.137 5.884 0.533 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -13.103 5.824 -0.812 1.00 0.00 H new ATOM 327 N HIS A 20 -17.460 0.598 -2.592 1.00 0.00 N ATOM 328 CA HIS A 20 -18.709 -0.194 -2.663 1.00 0.00 C ATOM 329 C HIS A 20 -18.682 -1.359 -1.686 1.00 0.00 C ATOM 330 O HIS A 20 -19.628 -1.570 -0.951 1.00 0.00 O ATOM 331 CB HIS A 20 -18.873 -0.762 -4.083 1.00 0.00 C ATOM 332 CG HIS A 20 -20.105 -1.648 -4.112 1.00 0.00 C ATOM 333 ND1 HIS A 20 -21.203 -1.377 -4.701 1.00 0.00 N ATOM 334 CD2 HIS A 20 -20.306 -2.869 -3.504 1.00 0.00 C ATOM 335 CE1 HIS A 20 -22.061 -2.308 -4.515 1.00 0.00 C ATOM 336 NE2 HIS A 20 -21.552 -3.260 -3.769 1.00 0.00 N ATOM 0 H HIS A 20 -16.920 0.652 -3.456 1.00 0.00 H new ATOM 0 HA HIS A 20 -19.538 0.466 -2.407 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -18.973 0.048 -4.805 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -17.989 -1.334 -4.366 1.00 0.00 H new ATOM 0 HD1 HIS A 20 -21.374 -0.532 -5.247 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -19.581 -3.413 -2.916 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -23.064 -2.310 -4.916 1.00 0.00 H new ATOM 344 N ILE A 21 -17.605 -2.103 -1.685 1.00 0.00 N ATOM 345 CA ILE A 21 -17.545 -3.250 -0.747 1.00 0.00 C ATOM 346 C ILE A 21 -17.625 -2.777 0.699 1.00 0.00 C ATOM 347 O ILE A 21 -18.111 -3.488 1.558 1.00 0.00 O ATOM 348 CB ILE A 21 -16.240 -4.045 -0.970 1.00 0.00 C ATOM 349 CG1 ILE A 21 -16.481 -5.514 -0.632 1.00 0.00 C ATOM 350 CG2 ILE A 21 -15.140 -3.528 -0.024 1.00 0.00 C ATOM 351 CD1 ILE A 21 -17.042 -6.245 -1.856 1.00 0.00 C ATOM 0 H ILE A 21 -16.787 -1.967 -2.279 1.00 0.00 H new ATOM 0 HA ILE A 21 -18.400 -3.897 -0.943 1.00 0.00 H new ATOM 0 HB ILE A 21 -15.934 -3.926 -2.009 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -15.549 -5.981 -0.314 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -17.178 -5.595 0.202 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -14.223 -4.094 -0.188 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -14.955 -2.472 -0.223 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -15.462 -3.651 1.010 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -17.212 -7.293 -1.608 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -17.984 -5.785 -2.154 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -16.330 -6.178 -2.678 1.00 0.00 H new ATOM 363 N ARG A 22 -17.156 -1.583 0.949 1.00 0.00 N ATOM 364 CA ARG A 22 -17.209 -1.071 2.339 1.00 0.00 C ATOM 365 C ARG A 22 -18.646 -0.789 2.743 1.00 0.00 C ATOM 366 O ARG A 22 -18.993 -0.894 3.888 1.00 0.00 O ATOM 367 CB ARG A 22 -16.401 0.233 2.417 1.00 0.00 C ATOM 368 CG ARG A 22 -14.909 -0.102 2.512 1.00 0.00 C ATOM 369 CD ARG A 22 -14.117 1.191 2.717 1.00 0.00 C ATOM 370 NE ARG A 22 -14.552 1.829 3.992 1.00 0.00 N ATOM 371 CZ ARG A 22 -14.792 3.112 4.018 1.00 0.00 C ATOM 372 NH1 ARG A 22 -15.836 3.572 3.386 1.00 0.00 N ATOM 373 NH2 ARG A 22 -13.978 3.892 4.677 1.00 0.00 N ATOM 0 H ARG A 22 -16.746 -0.953 0.260 1.00 0.00 H new ATOM 0 HA ARG A 22 -16.792 -1.819 3.013 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -16.593 0.846 1.537 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -16.711 0.815 3.285 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -14.730 -0.788 3.340 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -14.578 -0.605 1.604 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -13.049 0.977 2.748 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -14.282 1.870 1.881 1.00 0.00 H new ATOM 0 HE ARG A 22 -14.661 1.268 4.837 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -16.450 2.932 2.882 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -16.039 4.572 3.396 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -13.171 3.496 5.160 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -14.149 4.897 4.709 1.00 0.00 H new ATOM 387 N THR A 23 -19.461 -0.442 1.790 1.00 0.00 N ATOM 388 CA THR A 23 -20.879 -0.155 2.125 1.00 0.00 C ATOM 389 C THR A 23 -21.547 -1.368 2.769 1.00 0.00 C ATOM 390 O THR A 23 -22.501 -1.229 3.511 1.00 0.00 O ATOM 391 CB THR A 23 -21.622 0.190 0.834 1.00 0.00 C ATOM 392 OG1 THR A 23 -20.721 0.983 0.085 1.00 0.00 O ATOM 393 CG2 THR A 23 -22.806 1.119 1.124 1.00 0.00 C ATOM 0 H THR A 23 -19.211 -0.346 0.806 1.00 0.00 H new ATOM 0 HA THR A 23 -20.913 0.675 2.831 1.00 0.00 H new ATOM 0 HB THR A 23 -21.962 -0.723 0.345 1.00 0.00 H new ATOM 0 HG1 THR A 23 -21.138 1.239 -0.764 1.00 0.00 H new ATOM 0 HG21 THR A 23 -23.322 1.353 0.193 1.00 0.00 H new ATOM 0 HG22 THR A 23 -23.497 0.625 1.807 1.00 0.00 H new ATOM 0 HG23 THR A 23 -22.443 2.041 1.579 1.00 0.00 H new ATOM 401 N HIS A 24 -21.040 -2.539 2.478 1.00 0.00 N ATOM 402 CA HIS A 24 -21.648 -3.758 3.076 1.00 0.00 C ATOM 403 C HIS A 24 -21.226 -3.900 4.536 1.00 0.00 C ATOM 404 O HIS A 24 -21.295 -4.971 5.105 1.00 0.00 O ATOM 405 CB HIS A 24 -21.166 -4.989 2.287 1.00 0.00 C ATOM 406 CG HIS A 24 -21.922 -5.063 0.956 1.00 0.00 C ATOM 407 ND1 HIS A 24 -23.187 -5.229 0.825 1.00 0.00 N ATOM 408 CD2 HIS A 24 -21.440 -4.944 -0.337 1.00 0.00 C ATOM 409 CE1 HIS A 24 -23.520 -5.219 -0.414 1.00 0.00 C ATOM 410 NE2 HIS A 24 -22.471 -5.043 -1.169 1.00 0.00 N ATOM 0 H HIS A 24 -20.243 -2.700 1.861 1.00 0.00 H new ATOM 0 HA HIS A 24 -22.734 -3.678 3.030 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -20.093 -4.923 2.106 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -21.336 -5.896 2.866 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -23.839 -5.352 1.600 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -20.408 -4.797 -0.619 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -24.529 -5.340 -0.781 1.00 0.00 H new ATOM 418 N THR A 25 -20.797 -2.807 5.111 1.00 0.00 N ATOM 419 CA THR A 25 -20.364 -2.840 6.525 1.00 0.00 C ATOM 420 C THR A 25 -21.485 -2.358 7.433 1.00 0.00 C ATOM 421 O THR A 25 -22.445 -3.060 7.677 1.00 0.00 O ATOM 422 CB THR A 25 -19.180 -1.883 6.675 1.00 0.00 C ATOM 423 OG1 THR A 25 -19.598 -0.680 6.082 1.00 0.00 O ATOM 424 CG2 THR A 25 -17.984 -2.348 5.831 1.00 0.00 C ATOM 0 H THR A 25 -20.730 -1.896 4.656 1.00 0.00 H new ATOM 0 HA THR A 25 -20.094 -3.859 6.801 1.00 0.00 H new ATOM 0 HB THR A 25 -18.893 -1.812 7.724 1.00 0.00 H new ATOM 0 HG1 THR A 25 -19.135 -0.558 5.227 1.00 0.00 H new ATOM 0 HG21 THR A 25 -17.157 -1.650 5.956 1.00 0.00 H new ATOM 0 HG22 THR A 25 -17.673 -3.341 6.156 1.00 0.00 H new ATOM 0 HG23 THR A 25 -18.272 -2.384 4.780 1.00 0.00 H new ATOM 432 N ASP A 26 -21.333 -1.160 7.913 1.00 0.00 N ATOM 433 CA ASP A 26 -22.363 -0.586 8.807 1.00 0.00 C ATOM 434 C ASP A 26 -22.411 0.918 8.618 1.00 0.00 C ATOM 435 O ASP A 26 -22.756 1.660 9.514 1.00 0.00 O ATOM 436 CB ASP A 26 -21.986 -0.900 10.261 1.00 0.00 C ATOM 437 CG ASP A 26 -22.347 -2.353 10.576 1.00 0.00 C ATOM 438 OD1 ASP A 26 -23.534 -2.635 10.545 1.00 0.00 O ATOM 439 OD2 ASP A 26 -21.416 -3.100 10.828 1.00 0.00 O ATOM 0 H ASP A 26 -20.536 -0.553 7.723 1.00 0.00 H new ATOM 0 HA ASP A 26 -23.338 -1.014 8.573 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -20.919 -0.737 10.415 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -22.513 -0.228 10.938 1.00 0.00 H new ATOM 444 N VAL A 27 -22.059 1.325 7.437 1.00 0.00 N ATOM 445 CA VAL A 27 -22.057 2.769 7.113 1.00 0.00 C ATOM 446 C VAL A 27 -23.335 3.172 6.365 1.00 0.00 C ATOM 447 O VAL A 27 -23.298 3.909 5.403 1.00 0.00 O ATOM 448 CB VAL A 27 -20.824 3.033 6.234 1.00 0.00 C ATOM 449 CG1 VAL A 27 -20.875 2.125 5.003 1.00 0.00 C ATOM 450 CG2 VAL A 27 -20.804 4.498 5.792 1.00 0.00 C ATOM 0 H VAL A 27 -21.770 0.712 6.675 1.00 0.00 H new ATOM 0 HA VAL A 27 -22.022 3.359 8.029 1.00 0.00 H new ATOM 0 HB VAL A 27 -19.921 2.822 6.806 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -20.002 2.310 4.378 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -20.880 1.082 5.320 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -21.780 2.335 4.433 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -19.928 4.678 5.169 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -21.706 4.718 5.221 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -20.764 5.142 6.670 1.00 0.00 H new ATOM 460 N ARG A 28 -24.439 2.670 6.843 1.00 0.00 N ATOM 461 CA ARG A 28 -25.754 2.979 6.216 1.00 0.00 C ATOM 462 C ARG A 28 -26.684 3.669 7.247 1.00 0.00 C ATOM 463 O ARG A 28 -27.439 3.007 7.927 1.00 0.00 O ATOM 464 CB ARG A 28 -26.400 1.643 5.820 1.00 0.00 C ATOM 465 CG ARG A 28 -25.706 1.084 4.581 1.00 0.00 C ATOM 466 CD ARG A 28 -25.469 -0.414 4.772 1.00 0.00 C ATOM 467 NE ARG A 28 -25.080 -1.015 3.466 1.00 0.00 N ATOM 468 CZ ARG A 28 -25.833 -1.940 2.939 1.00 0.00 C ATOM 469 NH1 ARG A 28 -26.346 -2.854 3.717 1.00 0.00 N ATOM 470 NH2 ARG A 28 -26.049 -1.921 1.652 1.00 0.00 N ATOM 0 H ARG A 28 -24.486 2.051 7.652 1.00 0.00 H new ATOM 0 HA ARG A 28 -25.611 3.635 5.357 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -26.323 0.933 6.643 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -27.462 1.786 5.620 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -26.319 1.258 3.696 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -24.758 1.597 4.418 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -24.685 -0.580 5.511 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -26.372 -0.892 5.152 1.00 0.00 H new ATOM 0 HE ARG A 28 -24.233 -0.706 2.989 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -26.155 -2.837 4.719 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -26.938 -3.586 3.323 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -25.631 -1.191 1.076 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -26.635 -2.637 1.223 1.00 0.00 H new ATOM 484 N PRO A 29 -26.603 4.992 7.359 1.00 0.00 N ATOM 485 CA PRO A 29 -27.447 5.734 8.313 1.00 0.00 C ATOM 486 C PRO A 29 -28.947 5.650 7.984 1.00 0.00 C ATOM 487 O PRO A 29 -29.772 5.653 8.876 1.00 0.00 O ATOM 488 CB PRO A 29 -26.972 7.198 8.202 1.00 0.00 C ATOM 489 CG PRO A 29 -25.795 7.233 7.185 1.00 0.00 C ATOM 490 CD PRO A 29 -25.662 5.823 6.588 1.00 0.00 C ATOM 0 HA PRO A 29 -27.345 5.315 9.314 1.00 0.00 H new ATOM 0 HB2 PRO A 29 -27.786 7.841 7.868 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -26.650 7.571 9.174 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -25.987 7.965 6.401 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -24.870 7.530 7.679 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -25.910 5.819 5.527 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -24.641 5.451 6.678 1.00 0.00 H new ATOM 498 N TYR A 30 -29.274 5.584 6.722 1.00 0.00 N ATOM 499 CA TYR A 30 -30.719 5.501 6.349 1.00 0.00 C ATOM 500 C TYR A 30 -31.340 4.187 6.837 1.00 0.00 C ATOM 501 O TYR A 30 -31.319 3.200 6.137 1.00 0.00 O ATOM 502 CB TYR A 30 -30.829 5.559 4.815 1.00 0.00 C ATOM 503 CG TYR A 30 -30.297 6.906 4.313 1.00 0.00 C ATOM 504 CD1 TYR A 30 -30.967 8.076 4.608 1.00 0.00 C ATOM 505 CD2 TYR A 30 -29.144 6.968 3.556 1.00 0.00 C ATOM 506 CE1 TYR A 30 -30.491 9.290 4.152 1.00 0.00 C ATOM 507 CE2 TYR A 30 -28.669 8.181 3.101 1.00 0.00 C ATOM 508 CZ TYR A 30 -29.338 9.350 3.395 1.00 0.00 C ATOM 509 OH TYR A 30 -28.862 10.563 2.940 1.00 0.00 O ATOM 0 H TYR A 30 -28.616 5.584 5.942 1.00 0.00 H new ATOM 0 HA TYR A 30 -31.251 6.330 6.815 1.00 0.00 H new ATOM 0 HB2 TYR A 30 -30.261 4.743 4.368 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -31.867 5.430 4.509 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -31.870 8.042 5.200 1.00 0.00 H new ATOM 0 HD2 TYR A 30 -28.610 6.060 3.318 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -31.025 10.199 4.389 1.00 0.00 H new ATOM 0 HE2 TYR A 30 -27.766 8.215 2.510 1.00 0.00 H new ATOM 0 HH TYR A 30 -28.041 10.420 2.425 1.00 0.00 H new ATOM 519 N HIS A 31 -31.894 4.208 8.028 1.00 0.00 N ATOM 520 CA HIS A 31 -32.520 2.962 8.575 1.00 0.00 C ATOM 521 C HIS A 31 -34.043 2.971 8.411 1.00 0.00 C ATOM 522 O HIS A 31 -34.672 4.006 8.510 1.00 0.00 O ATOM 523 CB HIS A 31 -32.200 2.891 10.078 1.00 0.00 C ATOM 524 CG HIS A 31 -30.881 2.142 10.285 1.00 0.00 C ATOM 525 ND1 HIS A 31 -30.768 1.028 10.850 1.00 0.00 N ATOM 526 CD2 HIS A 31 -29.594 2.501 9.927 1.00 0.00 C ATOM 527 CE1 HIS A 31 -29.555 0.649 10.887 1.00 0.00 C ATOM 528 NE2 HIS A 31 -28.733 1.529 10.319 1.00 0.00 N ATOM 0 H HIS A 31 -31.939 5.024 8.638 1.00 0.00 H new ATOM 0 HA HIS A 31 -32.122 2.106 8.029 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -32.129 3.896 10.493 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -33.006 2.384 10.609 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -29.318 3.412 9.416 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -29.229 -0.281 11.329 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -27.720 1.484 10.208 1.00 0.00 H new ATOM 536 N CYS A 32 -34.610 1.809 8.159 1.00 0.00 N ATOM 537 CA CYS A 32 -36.088 1.741 7.990 1.00 0.00 C ATOM 538 C CYS A 32 -36.785 1.976 9.328 1.00 0.00 C ATOM 539 O CYS A 32 -36.338 1.500 10.353 1.00 0.00 O ATOM 540 CB CYS A 32 -36.473 0.335 7.476 1.00 0.00 C ATOM 541 SG CYS A 32 -38.225 -0.134 7.621 1.00 0.00 S ATOM 0 H CYS A 32 -34.115 0.922 8.066 1.00 0.00 H new ATOM 0 HA CYS A 32 -36.398 2.508 7.280 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -36.188 0.266 6.426 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -35.878 -0.400 8.017 1.00 0.00 H new ATOM 546 N THR A 33 -37.868 2.703 9.297 1.00 0.00 N ATOM 547 CA THR A 33 -38.601 2.973 10.563 1.00 0.00 C ATOM 548 C THR A 33 -39.170 1.684 11.148 1.00 0.00 C ATOM 549 O THR A 33 -39.590 1.651 12.289 1.00 0.00 O ATOM 550 CB THR A 33 -39.758 3.929 10.256 1.00 0.00 C ATOM 551 OG1 THR A 33 -39.257 4.821 9.278 1.00 0.00 O ATOM 552 CG2 THR A 33 -40.066 4.819 11.468 1.00 0.00 C ATOM 0 H THR A 33 -38.273 3.118 8.458 1.00 0.00 H new ATOM 0 HA THR A 33 -37.912 3.409 11.287 1.00 0.00 H new ATOM 0 HB THR A 33 -40.641 3.360 9.965 1.00 0.00 H new ATOM 0 HG1 THR A 33 -39.955 5.464 9.034 1.00 0.00 H new ATOM 0 HG21 THR A 33 -40.891 5.490 11.227 1.00 0.00 H new ATOM 0 HG22 THR A 33 -40.343 4.194 12.317 1.00 0.00 H new ATOM 0 HG23 THR A 33 -39.183 5.406 11.722 1.00 0.00 H new ATOM 560 N TYR A 34 -39.169 0.648 10.348 1.00 0.00 N ATOM 561 CA TYR A 34 -39.702 -0.663 10.818 1.00 0.00 C ATOM 562 C TYR A 34 -38.581 -1.694 10.939 1.00 0.00 C ATOM 563 O TYR A 34 -38.191 -2.064 12.029 1.00 0.00 O ATOM 564 CB TYR A 34 -40.724 -1.172 9.784 1.00 0.00 C ATOM 565 CG TYR A 34 -41.771 -0.084 9.509 1.00 0.00 C ATOM 566 CD1 TYR A 34 -41.444 1.041 8.774 1.00 0.00 C ATOM 567 CD2 TYR A 34 -43.061 -0.217 9.983 1.00 0.00 C ATOM 568 CE1 TYR A 34 -42.391 2.010 8.518 1.00 0.00 C ATOM 569 CE2 TYR A 34 -44.008 0.755 9.725 1.00 0.00 C ATOM 570 CZ TYR A 34 -43.679 1.876 8.992 1.00 0.00 C ATOM 571 OH TYR A 34 -44.624 2.848 8.736 1.00 0.00 O ATOM 0 H TYR A 34 -38.821 0.655 9.389 1.00 0.00 H new ATOM 0 HA TYR A 34 -40.163 -0.527 11.796 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -40.215 -1.442 8.859 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -41.212 -2.074 10.155 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -40.439 1.161 8.398 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -43.332 -1.089 10.560 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -42.121 2.882 7.941 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -45.014 0.636 10.100 1.00 0.00 H new ATOM 0 HH TYR A 34 -45.477 2.590 9.144 1.00 0.00 H new ATOM 581 N CYS A 35 -38.085 -2.142 9.815 1.00 0.00 N ATOM 582 CA CYS A 35 -36.989 -3.150 9.848 1.00 0.00 C ATOM 583 C CYS A 35 -35.736 -2.584 10.484 1.00 0.00 C ATOM 584 O CYS A 35 -35.692 -1.436 10.878 1.00 0.00 O ATOM 585 CB CYS A 35 -36.619 -3.543 8.408 1.00 0.00 C ATOM 586 SG CYS A 35 -37.946 -3.936 7.270 1.00 0.00 S ATOM 0 H CYS A 35 -38.389 -1.856 8.885 1.00 0.00 H new ATOM 0 HA CYS A 35 -37.345 -4.003 10.426 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -36.042 -2.724 7.977 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -35.957 -4.407 8.458 1.00 0.00 H new ATOM 591 N ASN A 36 -34.736 -3.420 10.568 1.00 0.00 N ATOM 592 CA ASN A 36 -33.455 -2.990 11.164 1.00 0.00 C ATOM 593 C ASN A 36 -32.432 -2.814 10.054 1.00 0.00 C ATOM 594 O ASN A 36 -31.276 -2.531 10.299 1.00 0.00 O ATOM 595 CB ASN A 36 -32.969 -4.084 12.126 1.00 0.00 C ATOM 596 CG ASN A 36 -31.842 -3.527 12.999 1.00 0.00 C ATOM 597 OD1 ASN A 36 -30.680 -3.598 12.652 1.00 0.00 O ATOM 598 ND2 ASN A 36 -32.141 -2.966 14.138 1.00 0.00 N ATOM 0 H ASN A 36 -34.759 -4.387 10.245 1.00 0.00 H new ATOM 0 HA ASN A 36 -33.584 -2.050 11.701 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -33.793 -4.427 12.751 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -32.615 -4.948 11.563 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -31.401 -2.590 14.731 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -33.115 -2.903 14.435 1.00 0.00 H new ATOM 605 N PHE A 37 -32.893 -2.993 8.839 1.00 0.00 N ATOM 606 CA PHE A 37 -31.989 -2.849 7.676 1.00 0.00 C ATOM 607 C PHE A 37 -31.702 -1.386 7.409 1.00 0.00 C ATOM 608 O PHE A 37 -32.319 -0.515 7.991 1.00 0.00 O ATOM 609 CB PHE A 37 -32.686 -3.446 6.447 1.00 0.00 C ATOM 610 CG PHE A 37 -31.628 -3.875 5.429 1.00 0.00 C ATOM 611 CD1 PHE A 37 -30.931 -5.057 5.598 1.00 0.00 C ATOM 612 CD2 PHE A 37 -31.355 -3.085 4.328 1.00 0.00 C ATOM 613 CE1 PHE A 37 -29.976 -5.442 4.679 1.00 0.00 C ATOM 614 CE2 PHE A 37 -30.401 -3.471 3.410 1.00 0.00 C ATOM 615 CZ PHE A 37 -29.713 -4.649 3.586 1.00 0.00 C ATOM 0 H PHE A 37 -33.858 -3.232 8.612 1.00 0.00 H new ATOM 0 HA PHE A 37 -31.050 -3.363 7.882 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -33.295 -4.301 6.739 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -33.359 -2.712 6.003 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -31.135 -5.683 6.454 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -31.893 -2.159 4.186 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -29.435 -6.366 4.818 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -30.194 -2.848 2.552 1.00 0.00 H new ATOM 0 HZ PHE A 37 -28.967 -4.951 2.866 1.00 0.00 H new ATOM 625 N SER A 38 -30.772 -1.128 6.537 1.00 0.00 N ATOM 626 CA SER A 38 -30.452 0.277 6.239 1.00 0.00 C ATOM 627 C SER A 38 -29.814 0.415 4.866 1.00 0.00 C ATOM 628 O SER A 38 -29.432 -0.566 4.256 1.00 0.00 O ATOM 629 CB SER A 38 -29.473 0.768 7.307 1.00 0.00 C ATOM 630 OG SER A 38 -29.492 2.177 7.173 1.00 0.00 O ATOM 0 H SER A 38 -30.229 -1.825 6.027 1.00 0.00 H new ATOM 0 HA SER A 38 -31.368 0.868 6.242 1.00 0.00 H new ATOM 0 HB2 SER A 38 -29.784 0.459 8.305 1.00 0.00 H new ATOM 0 HB3 SER A 38 -28.473 0.366 7.146 1.00 0.00 H new ATOM 0 HG SER A 38 -28.623 2.543 7.440 1.00 0.00 H new ATOM 636 N PHE A 39 -29.717 1.636 4.405 1.00 0.00 N ATOM 637 CA PHE A 39 -29.113 1.876 3.075 1.00 0.00 C ATOM 638 C PHE A 39 -28.118 3.032 3.128 1.00 0.00 C ATOM 639 O PHE A 39 -28.123 3.822 4.050 1.00 0.00 O ATOM 640 CB PHE A 39 -30.255 2.225 2.121 1.00 0.00 C ATOM 641 CG PHE A 39 -31.420 1.269 2.393 1.00 0.00 C ATOM 642 CD1 PHE A 39 -32.247 1.474 3.482 1.00 0.00 C ATOM 643 CD2 PHE A 39 -31.639 0.168 1.584 1.00 0.00 C ATOM 644 CE1 PHE A 39 -33.272 0.595 3.761 1.00 0.00 C ATOM 645 CE2 PHE A 39 -32.667 -0.712 1.865 1.00 0.00 C ATOM 646 CZ PHE A 39 -33.482 -0.496 2.954 1.00 0.00 C ATOM 0 H PHE A 39 -30.032 2.472 4.897 1.00 0.00 H new ATOM 0 HA PHE A 39 -28.572 0.990 2.743 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -30.570 3.258 2.268 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -29.925 2.136 1.086 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -32.089 2.331 4.120 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -31.003 -0.005 0.728 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -33.911 0.765 4.615 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -32.831 -1.570 1.230 1.00 0.00 H new ATOM 0 HZ PHE A 39 -34.285 -1.184 3.173 1.00 0.00 H new ATOM 656 N LYS A 40 -27.279 3.101 2.135 1.00 0.00 N ATOM 657 CA LYS A 40 -26.271 4.189 2.097 1.00 0.00 C ATOM 658 C LYS A 40 -26.836 5.449 1.454 1.00 0.00 C ATOM 659 O LYS A 40 -26.297 6.524 1.634 1.00 0.00 O ATOM 660 CB LYS A 40 -25.085 3.681 1.258 1.00 0.00 C ATOM 661 CG LYS A 40 -24.032 4.788 1.081 1.00 0.00 C ATOM 662 CD LYS A 40 -23.586 5.284 2.453 1.00 0.00 C ATOM 663 CE LYS A 40 -22.152 5.811 2.358 1.00 0.00 C ATOM 664 NZ LYS A 40 -21.203 4.698 2.072 1.00 0.00 N ATOM 0 H LYS A 40 -27.249 2.451 1.350 1.00 0.00 H new ATOM 0 HA LYS A 40 -25.969 4.444 3.113 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -24.633 2.816 1.744 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -25.439 3.349 0.282 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -23.176 4.406 0.524 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -24.448 5.612 0.501 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -24.253 6.072 2.802 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -23.641 4.474 3.181 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -22.086 6.563 1.572 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -21.876 6.301 3.292 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -20.281 4.908 2.506 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -21.578 3.812 2.467 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -21.087 4.597 1.044 1.00 0.00 H new ATOM 678 N THR A 41 -27.911 5.294 0.723 1.00 0.00 N ATOM 679 CA THR A 41 -28.526 6.476 0.058 1.00 0.00 C ATOM 680 C THR A 41 -29.971 6.672 0.487 1.00 0.00 C ATOM 681 O THR A 41 -30.627 5.750 0.930 1.00 0.00 O ATOM 682 CB THR A 41 -28.496 6.238 -1.451 1.00 0.00 C ATOM 683 OG1 THR A 41 -29.528 5.304 -1.702 1.00 0.00 O ATOM 684 CG2 THR A 41 -27.207 5.509 -1.861 1.00 0.00 C ATOM 0 H THR A 41 -28.385 4.405 0.560 1.00 0.00 H new ATOM 0 HA THR A 41 -27.964 7.367 0.339 1.00 0.00 H new ATOM 0 HB THR A 41 -28.583 7.188 -1.978 1.00 0.00 H new ATOM 0 HG1 THR A 41 -29.565 5.107 -2.661 1.00 0.00 H new ATOM 0 HG21 THR A 41 -27.206 5.350 -2.939 1.00 0.00 H new ATOM 0 HG22 THR A 41 -26.343 6.113 -1.583 1.00 0.00 H new ATOM 0 HG23 THR A 41 -27.156 4.546 -1.352 1.00 0.00 H new ATOM 692 N LYS A 42 -30.439 7.883 0.347 1.00 0.00 N ATOM 693 CA LYS A 42 -31.829 8.180 0.734 1.00 0.00 C ATOM 694 C LYS A 42 -32.800 7.646 -0.310 1.00 0.00 C ATOM 695 O LYS A 42 -33.973 7.479 -0.045 1.00 0.00 O ATOM 696 CB LYS A 42 -31.991 9.704 0.829 1.00 0.00 C ATOM 697 CG LYS A 42 -33.398 10.035 1.330 1.00 0.00 C ATOM 698 CD LYS A 42 -34.194 10.685 0.195 1.00 0.00 C ATOM 699 CE LYS A 42 -35.603 11.023 0.692 1.00 0.00 C ATOM 700 NZ LYS A 42 -36.150 12.194 -0.049 1.00 0.00 N ATOM 0 H LYS A 42 -29.910 8.674 -0.020 1.00 0.00 H new ATOM 0 HA LYS A 42 -32.045 7.705 1.691 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -31.245 10.119 1.507 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -31.824 10.160 -0.147 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -33.899 9.129 1.670 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -33.344 10.709 2.185 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -33.690 11.589 -0.146 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -34.250 10.009 -0.659 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -36.258 10.162 0.559 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -35.576 11.241 1.760 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -37.106 12.410 0.300 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -35.533 13.018 0.099 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -36.194 11.973 -1.064 1.00 0.00 H new ATOM 714 N GLY A 43 -32.292 7.391 -1.485 1.00 0.00 N ATOM 715 CA GLY A 43 -33.174 6.865 -2.563 1.00 0.00 C ATOM 716 C GLY A 43 -33.619 5.442 -2.228 1.00 0.00 C ATOM 717 O GLY A 43 -34.794 5.175 -2.078 1.00 0.00 O ATOM 0 H GLY A 43 -31.314 7.523 -1.743 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -34.045 7.510 -2.678 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -32.643 6.874 -3.515 1.00 0.00 H new ATOM 721 N ASN A 44 -32.667 4.558 -2.116 1.00 0.00 N ATOM 722 CA ASN A 44 -33.010 3.155 -1.792 1.00 0.00 C ATOM 723 C ASN A 44 -34.038 3.100 -0.668 1.00 0.00 C ATOM 724 O ASN A 44 -34.867 2.213 -0.623 1.00 0.00 O ATOM 725 CB ASN A 44 -31.731 2.440 -1.336 1.00 0.00 C ATOM 726 CG ASN A 44 -30.837 2.182 -2.551 1.00 0.00 C ATOM 727 OD1 ASN A 44 -30.866 2.910 -3.523 1.00 0.00 O ATOM 728 ND2 ASN A 44 -30.026 1.160 -2.534 1.00 0.00 N ATOM 0 H ASN A 44 -31.672 4.750 -2.235 1.00 0.00 H new ATOM 0 HA ASN A 44 -33.432 2.673 -2.674 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -31.202 3.049 -0.603 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -31.981 1.498 -0.847 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -29.421 0.976 -3.334 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -29.997 0.545 -1.721 1.00 0.00 H new ATOM 735 N LEU A 45 -33.962 4.047 0.224 1.00 0.00 N ATOM 736 CA LEU A 45 -34.927 4.064 1.349 1.00 0.00 C ATOM 737 C LEU A 45 -36.349 4.132 0.808 1.00 0.00 C ATOM 738 O LEU A 45 -37.169 3.284 1.099 1.00 0.00 O ATOM 739 CB LEU A 45 -34.636 5.323 2.204 1.00 0.00 C ATOM 740 CG LEU A 45 -35.366 5.271 3.574 1.00 0.00 C ATOM 741 CD1 LEU A 45 -36.897 5.315 3.367 1.00 0.00 C ATOM 742 CD2 LEU A 45 -34.953 4.003 4.353 1.00 0.00 C ATOM 0 H LEU A 45 -33.278 4.803 0.221 1.00 0.00 H new ATOM 0 HA LEU A 45 -34.826 3.160 1.950 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -33.562 5.411 2.368 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -34.949 6.213 1.659 1.00 0.00 H new ATOM 0 HG LEU A 45 -35.075 6.142 4.161 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -37.396 5.278 4.335 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -37.168 6.238 2.854 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -37.208 4.461 2.766 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -35.472 3.979 5.311 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -35.218 3.118 3.775 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -33.877 4.015 4.524 1.00 0.00 H new ATOM 754 N THR A 46 -36.616 5.139 0.022 1.00 0.00 N ATOM 755 CA THR A 46 -37.977 5.276 -0.547 1.00 0.00 C ATOM 756 C THR A 46 -38.361 4.023 -1.322 1.00 0.00 C ATOM 757 O THR A 46 -39.510 3.626 -1.338 1.00 0.00 O ATOM 758 CB THR A 46 -37.982 6.469 -1.507 1.00 0.00 C ATOM 759 OG1 THR A 46 -37.653 7.591 -0.711 1.00 0.00 O ATOM 760 CG2 THR A 46 -39.403 6.758 -2.013 1.00 0.00 C ATOM 0 H THR A 46 -35.953 5.866 -0.247 1.00 0.00 H new ATOM 0 HA THR A 46 -38.691 5.423 0.263 1.00 0.00 H new ATOM 0 HB THR A 46 -37.312 6.272 -2.344 1.00 0.00 H new ATOM 0 HG1 THR A 46 -37.637 8.396 -1.270 1.00 0.00 H new ATOM 0 HG21 THR A 46 -39.381 7.609 -2.693 1.00 0.00 H new ATOM 0 HG22 THR A 46 -39.787 5.884 -2.539 1.00 0.00 H new ATOM 0 HG23 THR A 46 -40.051 6.986 -1.167 1.00 0.00 H new ATOM 768 N LYS A 47 -37.389 3.419 -1.952 1.00 0.00 N ATOM 769 CA LYS A 47 -37.680 2.190 -2.730 1.00 0.00 C ATOM 770 C LYS A 47 -38.098 1.051 -1.806 1.00 0.00 C ATOM 771 O LYS A 47 -39.034 0.331 -2.090 1.00 0.00 O ATOM 772 CB LYS A 47 -36.406 1.776 -3.481 1.00 0.00 C ATOM 773 CG LYS A 47 -36.669 0.467 -4.229 1.00 0.00 C ATOM 774 CD LYS A 47 -35.540 0.229 -5.234 1.00 0.00 C ATOM 775 CE LYS A 47 -36.027 0.607 -6.634 1.00 0.00 C ATOM 776 NZ LYS A 47 -36.934 -0.445 -7.174 1.00 0.00 N ATOM 0 H LYS A 47 -36.416 3.723 -1.959 1.00 0.00 H new ATOM 0 HA LYS A 47 -38.495 2.394 -3.425 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -36.112 2.557 -4.182 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -35.581 1.649 -2.780 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -36.727 -0.363 -3.525 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -37.628 0.515 -4.745 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -34.667 0.824 -4.966 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -35.232 -0.816 -5.213 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -36.550 1.563 -6.598 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -35.174 0.736 -7.300 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -37.065 -0.299 -8.195 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -36.515 -1.383 -7.009 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -37.855 -0.388 -6.695 1.00 0.00 H new ATOM 790 N HIS A 48 -37.396 0.909 -0.714 1.00 0.00 N ATOM 791 CA HIS A 48 -37.745 -0.178 0.235 1.00 0.00 C ATOM 792 C HIS A 48 -39.124 0.057 0.838 1.00 0.00 C ATOM 793 O HIS A 48 -39.825 -0.877 1.174 1.00 0.00 O ATOM 794 CB HIS A 48 -36.704 -0.196 1.364 1.00 0.00 C ATOM 795 CG HIS A 48 -37.220 -1.067 2.511 1.00 0.00 C ATOM 796 ND1 HIS A 48 -37.366 -2.335 2.459 1.00 0.00 N ATOM 797 CD2 HIS A 48 -37.622 -0.706 3.792 1.00 0.00 C ATOM 798 CE1 HIS A 48 -37.812 -2.792 3.566 1.00 0.00 C ATOM 799 NE2 HIS A 48 -37.990 -1.822 4.431 1.00 0.00 N ATOM 0 H HIS A 48 -36.605 1.493 -0.443 1.00 0.00 H new ATOM 0 HA HIS A 48 -37.753 -1.128 -0.299 1.00 0.00 H new ATOM 0 HB2 HIS A 48 -35.756 -0.586 0.994 1.00 0.00 H new ATOM 0 HB3 HIS A 48 -36.516 0.818 1.718 1.00 0.00 H new ATOM 0 HD1 HIS A 48 -37.154 -2.907 1.642 1.00 0.00 H new ATOM 0 HD2 HIS A 48 -37.635 0.295 4.198 1.00 0.00 H new ATOM 0 HE1 HIS A 48 -38.015 -3.834 3.763 1.00 0.00 H new ATOM 807 N MET A 49 -39.490 1.303 0.965 1.00 0.00 N ATOM 808 CA MET A 49 -40.819 1.618 1.544 1.00 0.00 C ATOM 809 C MET A 49 -41.912 1.469 0.492 1.00 0.00 C ATOM 810 O MET A 49 -42.986 0.974 0.772 1.00 0.00 O ATOM 811 CB MET A 49 -40.803 3.071 2.039 1.00 0.00 C ATOM 812 CG MET A 49 -40.062 3.138 3.377 1.00 0.00 C ATOM 813 SD MET A 49 -39.887 4.766 4.148 1.00 0.00 S ATOM 814 CE MET A 49 -39.180 4.200 5.714 1.00 0.00 C ATOM 0 H MET A 49 -38.928 2.110 0.694 1.00 0.00 H new ATOM 0 HA MET A 49 -41.024 0.930 2.364 1.00 0.00 H new ATOM 0 HB2 MET A 49 -40.314 3.712 1.306 1.00 0.00 H new ATOM 0 HB3 MET A 49 -41.822 3.440 2.155 1.00 0.00 H new ATOM 0 HG2 MET A 49 -40.577 2.485 4.081 1.00 0.00 H new ATOM 0 HG3 MET A 49 -39.064 2.725 3.231 1.00 0.00 H new ATOM 0 HE1 MET A 49 -38.653 5.024 6.194 1.00 0.00 H new ATOM 0 HE2 MET A 49 -39.978 3.849 6.368 1.00 0.00 H new ATOM 0 HE3 MET A 49 -38.482 3.385 5.524 1.00 0.00 H new ATOM 824 N LYS A 50 -41.616 1.901 -0.705 1.00 0.00 N ATOM 825 CA LYS A 50 -42.624 1.793 -1.788 1.00 0.00 C ATOM 826 C LYS A 50 -43.091 0.350 -1.946 1.00 0.00 C ATOM 827 O LYS A 50 -44.024 0.071 -2.673 1.00 0.00 O ATOM 828 CB LYS A 50 -41.971 2.248 -3.101 1.00 0.00 C ATOM 829 CG LYS A 50 -43.064 2.641 -4.096 1.00 0.00 C ATOM 830 CD LYS A 50 -42.410 3.152 -5.382 1.00 0.00 C ATOM 831 CE LYS A 50 -43.480 3.290 -6.467 1.00 0.00 C ATOM 832 NZ LYS A 50 -44.554 4.224 -6.025 1.00 0.00 N ATOM 0 H LYS A 50 -40.726 2.320 -0.974 1.00 0.00 H new ATOM 0 HA LYS A 50 -43.485 2.415 -1.542 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -41.308 3.094 -2.918 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -41.358 1.446 -3.513 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -43.701 1.784 -4.313 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -43.703 3.413 -3.667 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -41.930 4.114 -5.203 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -41.631 2.462 -5.707 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -43.027 3.657 -7.388 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -43.909 2.313 -6.690 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -45.149 4.479 -6.839 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -45.139 3.762 -5.300 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -44.124 5.084 -5.628 1.00 0.00 H new ATOM 846 N SER A 51 -42.430 -0.542 -1.259 1.00 0.00 N ATOM 847 CA SER A 51 -42.818 -1.970 -1.354 1.00 0.00 C ATOM 848 C SER A 51 -44.113 -2.229 -0.594 1.00 0.00 C ATOM 849 O SER A 51 -44.629 -1.355 0.074 1.00 0.00 O ATOM 850 CB SER A 51 -41.700 -2.814 -0.725 1.00 0.00 C ATOM 851 OG SER A 51 -42.019 -4.147 -1.100 1.00 0.00 O ATOM 0 H SER A 51 -41.644 -0.341 -0.641 1.00 0.00 H new ATOM 0 HA SER A 51 -42.969 -2.232 -2.401 1.00 0.00 H new ATOM 0 HB2 SER A 51 -40.719 -2.519 -1.098 1.00 0.00 H new ATOM 0 HB3 SER A 51 -41.676 -2.700 0.359 1.00 0.00 H new ATOM 0 HG SER A 51 -41.346 -4.759 -0.736 1.00 0.00 H new ATOM 857 N LYS A 52 -44.615 -3.429 -0.709 1.00 0.00 N ATOM 858 CA LYS A 52 -45.875 -3.764 -0.001 1.00 0.00 C ATOM 859 C LYS A 52 -45.580 -4.416 1.345 1.00 0.00 C ATOM 860 O LYS A 52 -46.429 -5.065 1.923 1.00 0.00 O ATOM 861 CB LYS A 52 -46.672 -4.753 -0.868 1.00 0.00 C ATOM 862 CG LYS A 52 -45.701 -5.701 -1.581 1.00 0.00 C ATOM 863 CD LYS A 52 -45.344 -5.129 -2.957 1.00 0.00 C ATOM 864 CE LYS A 52 -46.377 -5.600 -3.983 1.00 0.00 C ATOM 865 NZ LYS A 52 -46.186 -4.892 -5.280 1.00 0.00 N ATOM 0 H LYS A 52 -44.207 -4.185 -1.260 1.00 0.00 H new ATOM 0 HA LYS A 52 -46.443 -2.849 0.170 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -47.364 -5.322 -0.247 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -47.272 -4.211 -1.599 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -44.798 -5.830 -0.984 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -46.154 -6.686 -1.692 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -45.324 -4.040 -2.917 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -44.347 -5.455 -3.252 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -46.285 -6.676 -4.132 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -47.383 -5.415 -3.606 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -46.895 -5.224 -5.964 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -46.296 -3.868 -5.136 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -45.233 -5.089 -5.646 1.00 0.00 H new ATOM 879 N ALA A 53 -44.377 -4.231 1.820 1.00 0.00 N ATOM 880 CA ALA A 53 -44.008 -4.832 3.127 1.00 0.00 C ATOM 881 C ALA A 53 -44.760 -4.156 4.269 1.00 0.00 C ATOM 882 O ALA A 53 -45.702 -4.706 4.805 1.00 0.00 O ATOM 883 CB ALA A 53 -42.499 -4.634 3.341 1.00 0.00 C ATOM 0 H ALA A 53 -43.642 -3.694 1.361 1.00 0.00 H new ATOM 0 HA ALA A 53 -44.268 -5.890 3.118 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -42.207 -5.069 4.297 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -41.950 -5.124 2.537 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -42.268 -3.569 3.342 1.00 0.00 H new ATOM 889 N HIS A 54 -44.328 -2.973 4.622 1.00 0.00 N ATOM 890 CA HIS A 54 -45.000 -2.245 5.723 1.00 0.00 C ATOM 891 C HIS A 54 -45.054 -0.751 5.450 1.00 0.00 C ATOM 892 O HIS A 54 -44.191 -0.005 5.865 1.00 0.00 O ATOM 893 CB HIS A 54 -44.213 -2.484 7.013 1.00 0.00 C ATOM 894 CG HIS A 54 -42.740 -2.734 6.685 1.00 0.00 C ATOM 895 ND1 HIS A 54 -42.254 -3.871 6.363 1.00 0.00 N ATOM 896 CD2 HIS A 54 -41.647 -1.870 6.724 1.00 0.00 C ATOM 897 CE1 HIS A 54 -40.992 -3.802 6.208 1.00 0.00 C ATOM 898 NE2 HIS A 54 -40.559 -2.587 6.416 1.00 0.00 N ATOM 0 H HIS A 54 -43.541 -2.486 4.193 1.00 0.00 H new ATOM 0 HA HIS A 54 -46.022 -2.613 5.810 1.00 0.00 H new ATOM 0 HB2 HIS A 54 -44.307 -1.621 7.672 1.00 0.00 H new ATOM 0 HB3 HIS A 54 -44.626 -3.339 7.548 1.00 0.00 H new ATOM 0 HD1 HIS A 54 -42.804 -4.722 6.246 1.00 0.00 H new ATOM 0 HD2 HIS A 54 -41.673 -0.816 6.959 1.00 0.00 H new ATOM 0 HE1 HIS A 54 -40.363 -4.638 5.940 1.00 0.00 H new ATOM 906 N SER A 55 -46.075 -0.344 4.752 1.00 0.00 N ATOM 907 CA SER A 55 -46.216 1.097 4.434 1.00 0.00 C ATOM 908 C SER A 55 -47.689 1.496 4.398 1.00 0.00 C ATOM 909 O SER A 55 -48.042 2.608 4.738 1.00 0.00 O ATOM 910 CB SER A 55 -45.598 1.356 3.054 1.00 0.00 C ATOM 911 OG SER A 55 -46.109 0.309 2.243 1.00 0.00 O ATOM 0 H SER A 55 -46.814 -0.946 4.390 1.00 0.00 H new ATOM 0 HA SER A 55 -45.710 1.684 5.201 1.00 0.00 H new ATOM 0 HB2 SER A 55 -45.882 2.335 2.667 1.00 0.00 H new ATOM 0 HB3 SER A 55 -44.509 1.333 3.094 1.00 0.00 H new ATOM 0 HG SER A 55 -45.397 -0.032 1.662 1.00 0.00 H new ATOM 917 N LYS A 56 -48.522 0.579 3.984 1.00 0.00 N ATOM 918 CA LYS A 56 -49.973 0.883 3.917 1.00 0.00 C ATOM 919 C LYS A 56 -50.528 1.179 5.306 1.00 0.00 C ATOM 920 O LYS A 56 -50.763 2.320 5.654 1.00 0.00 O ATOM 921 CB LYS A 56 -50.698 -0.346 3.346 1.00 0.00 C ATOM 922 CG LYS A 56 -50.113 -0.678 1.969 1.00 0.00 C ATOM 923 CD LYS A 56 -50.821 -1.913 1.402 1.00 0.00 C ATOM 924 CE LYS A 56 -49.861 -2.657 0.469 1.00 0.00 C ATOM 925 NZ LYS A 56 -50.582 -3.726 -0.276 1.00 0.00 N ATOM 0 H LYS A 56 -48.258 -0.362 3.691 1.00 0.00 H new ATOM 0 HA LYS A 56 -50.126 1.758 3.286 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -50.583 -1.196 4.018 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -51.767 -0.147 3.263 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -50.238 0.169 1.294 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -49.042 -0.864 2.051 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -51.141 -2.568 2.212 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -51.718 -1.616 0.859 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -49.411 -1.956 -0.234 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -49.048 -3.094 1.048 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -49.917 -4.221 -0.904 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -50.991 -4.404 0.398 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -51.343 -3.301 -0.844 1.00 0.00 H new ATOM 939 N LYS A 57 -50.727 0.145 6.075 1.00 0.00 N ATOM 940 CA LYS A 57 -51.264 0.344 7.439 1.00 0.00 C ATOM 941 C LYS A 57 -50.405 1.329 8.224 1.00 0.00 C ATOM 942 O LYS A 57 -50.997 2.238 8.782 1.00 0.00 O ATOM 943 CB LYS A 57 -51.251 -1.010 8.165 1.00 0.00 C ATOM 944 CG LYS A 57 -52.244 -1.956 7.484 1.00 0.00 C ATOM 945 CD LYS A 57 -53.623 -1.791 8.128 1.00 0.00 C ATOM 946 CE LYS A 57 -54.618 -2.730 7.441 1.00 0.00 C ATOM 947 NZ LYS A 57 -54.574 -4.082 8.065 1.00 0.00 N ATOM 948 OXT LYS A 57 -49.204 1.121 8.221 1.00 0.00 O ATOM 0 H LYS A 57 -50.540 -0.823 5.815 1.00 0.00 H new ATOM 0 HA LYS A 57 -52.275 0.744 7.368 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -50.249 -1.438 8.143 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -51.518 -0.877 9.213 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -52.299 -1.737 6.418 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -51.906 -2.988 7.581 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -53.569 -2.016 9.193 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -53.958 -0.758 8.037 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -55.625 -2.321 7.516 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -54.383 -2.805 6.379 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -55.255 -4.707 7.588 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -53.616 -4.477 7.971 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -54.820 -4.007 9.073 1.00 0.00 H new TER 962 LYS A 57 HETATM 963 ZN ZN A 60 -22.439 -4.943 -3.150 1.00 0.00 ZN HETATM 964 ZN ZN A 61 -38.663 -1.979 6.308 1.00 0.00 ZN