USER MOD reduce.3.24.130724 H: found=0, std=0, add=304, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 257 hydrogens (48 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 4 DPN H2 : A 4 DPN N : A 3 SER C :(H bumps) USER MOD NoAdj-H: A 4 DPN H : A 4 DPN N : A 3 SER C :(H bumps) USER MOD NoAdj-H: A 6 2ML H : A 6 2ML N : A 5 HIS C :(H bumps) USER MOD NoAdj-H: A 10 NLE HN2 : A 10 NLE N : A 9 LYS C :(H bumps) USER MOD NoAdj-H: A 10 NLE H : A 10 NLE N : A 9 LYS C :(H bumps) USER MOD NoAdj-H: A 32 2ML H : A 32 2ML N : A 31 ASP C :(H bumps) USER MOD Single : A 1 ASP N :NH3+ -163:sc= -0.0131 (180deg=-0.443) USER MOD Single : A 3 SER OG : rot 75:sc= -0.238 USER MOD Single : A 5 HIS : no HD1:sc= 0 X(o=0,f=-0.0055) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ -145:sc= -0.517 (180deg=-2.48!) USER MOD Single : A 16 GLN :FLIP amide:sc= -0.0844 F(o=-4.6!,f=-0.084) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 GLN : amide:sc= -0.313 X(o=-0.31,f=-0.33) USER MOD Single : A 22 GLN : amide:sc= -1.11 K(o=-1.1,f=-5.8!) USER MOD Single : A 25 ASN : amide:sc= -0.0185 X(o=-0.019,f=-0.014) USER MOD Single : A 26 ASN :FLIP amide:sc= -0.444 F(o=-1.2,f=-0.44) USER MOD Single : A 27 LYS NZ :NH3+ 132:sc= -26.2! (180deg=-28.3!) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -10.705 12.575 -8.240 1.00 0.00 N ATOM 2 CA ASP A 1 -10.313 11.178 -8.325 1.00 0.00 C ATOM 3 C ASP A 1 -11.506 10.295 -7.954 1.00 0.00 C ATOM 4 O ASP A 1 -11.673 9.208 -8.505 1.00 0.00 O ATOM 5 CB ASP A 1 -9.172 10.866 -7.354 1.00 0.00 C ATOM 6 CG ASP A 1 -7.824 10.572 -8.013 1.00 0.00 C ATOM 7 OD1 ASP A 1 -7.788 9.633 -8.838 1.00 0.00 O ATOM 8 OD2 ASP A 1 -6.859 11.293 -7.677 1.00 0.00 O ATOM 0 H1 ASP A 1 -10.017 13.161 -8.755 1.00 0.00 H new ATOM 0 H2 ASP A 1 -11.648 12.697 -8.662 1.00 0.00 H new ATOM 0 H3 ASP A 1 -10.731 12.868 -7.242 1.00 0.00 H new ATOM 0 HA ASP A 1 -9.982 10.982 -9.345 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -9.051 11.711 -6.676 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -9.457 10.007 -6.746 1.00 0.00 H new ATOM 12 N LEU A 2 -12.303 10.795 -7.022 1.00 0.00 N ATOM 13 CA LEU A 2 -13.476 10.065 -6.571 1.00 0.00 C ATOM 14 C LEU A 2 -13.057 9.037 -5.517 1.00 0.00 C ATOM 15 O LEU A 2 -13.543 7.907 -5.520 1.00 0.00 O ATOM 16 CB LEU A 2 -14.219 9.457 -7.761 1.00 0.00 C ATOM 17 CG LEU A 2 -14.264 10.310 -9.031 1.00 0.00 C ATOM 18 CD1 LEU A 2 -13.874 9.485 -10.259 1.00 0.00 C ATOM 19 CD2 LEU A 2 -15.632 10.973 -9.197 1.00 0.00 C ATOM 0 H LEU A 2 -12.160 11.696 -6.567 1.00 0.00 H new ATOM 0 HA LEU A 2 -14.185 10.741 -6.094 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -13.754 8.502 -8.005 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -15.243 9.244 -7.454 1.00 0.00 H new ATOM 0 HG LEU A 2 -13.529 11.109 -8.933 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -13.914 10.115 -11.148 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -12.862 9.100 -10.132 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -14.568 8.652 -10.373 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -15.637 11.573 -10.107 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -16.403 10.205 -9.264 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -15.832 11.614 -8.338 1.00 0.00 H new ATOM 30 N SER A 3 -12.160 9.466 -4.641 1.00 0.00 N ATOM 31 CA SER A 3 -11.671 8.598 -3.585 1.00 0.00 C ATOM 32 C SER A 3 -10.332 9.118 -3.058 1.00 0.00 C ATOM 33 O SER A 3 -9.975 8.870 -1.907 1.00 0.00 O ATOM 34 CB SER A 3 -11.524 7.158 -4.079 1.00 0.00 C ATOM 35 OG SER A 3 -12.577 6.321 -3.610 1.00 0.00 O ATOM 0 H SER A 3 -11.759 10.404 -4.642 1.00 0.00 H new ATOM 0 HA SER A 3 -12.400 8.602 -2.774 1.00 0.00 H new ATOM 0 HB2 SER A 3 -11.512 7.148 -5.169 1.00 0.00 H new ATOM 0 HB3 SER A 3 -10.567 6.757 -3.746 1.00 0.00 H new ATOM 0 HG SER A 3 -13.397 6.517 -4.109 1.00 0.00 H new HETATM 40 N DPN A 4 -9.627 9.830 -3.925 1.00 0.00 N HETATM 41 CA DPN A 4 -8.335 10.387 -3.561 1.00 0.00 C HETATM 42 C DPN A 4 -8.449 11.268 -2.317 1.00 0.00 C HETATM 43 O DPN A 4 -7.594 11.218 -1.435 1.00 0.00 O HETATM 44 CB DPN A 4 -7.410 9.207 -3.254 1.00 0.00 C HETATM 45 CG DPN A 4 -7.059 8.357 -4.476 1.00 0.00 C HETATM 46 CD1 DPN A 4 -5.785 8.342 -4.951 1.00 0.00 C HETATM 47 CD2 DPN A 4 -8.021 7.614 -5.086 1.00 0.00 C HETATM 48 CE1 DPN A 4 -5.459 7.552 -6.085 1.00 0.00 C HETATM 49 CE2 DPN A 4 -7.695 6.824 -6.220 1.00 0.00 C HETATM 50 CZ DPN A 4 -6.422 6.810 -6.696 1.00 0.00 C HETATM 0 HZ DPN A 4 -6.173 6.204 -7.567 1.00 0.00 H new HETATM 0 HE2 DPN A 4 -8.466 6.229 -6.709 1.00 0.00 H new HETATM 0 HE1 DPN A 4 -4.438 7.540 -6.466 1.00 0.00 H new HETATM 0 HD2 DPN A 4 -9.042 7.625 -4.705 1.00 0.00 H new HETATM 0 HD1 DPN A 4 -5.014 8.937 -4.461 1.00 0.00 H new HETATM 0 HB3 DPN A 4 -6.489 9.586 -2.811 1.00 0.00 H new HETATM 0 HB2 DPN A 4 -7.885 8.571 -2.506 1.00 0.00 H new HETATM 0 HA DPN A 4 -7.952 11.003 -4.375 1.00 0.00 H new ATOM 60 N HIS A 5 -9.514 12.057 -2.285 1.00 0.00 N ATOM 61 CA HIS A 5 -9.751 12.949 -1.163 1.00 0.00 C ATOM 62 C HIS A 5 -10.094 12.128 0.082 1.00 0.00 C ATOM 63 O HIS A 5 -9.817 12.550 1.203 1.00 0.00 O ATOM 64 CB HIS A 5 -10.826 13.981 -1.507 1.00 0.00 C ATOM 65 CG HIS A 5 -11.348 14.747 -0.313 1.00 0.00 C ATOM 66 ND1 HIS A 5 -10.524 15.469 0.532 1.00 0.00 N ATOM 67 CD2 HIS A 5 -12.617 14.895 0.165 1.00 0.00 C ATOM 68 CE1 HIS A 5 -11.273 16.022 1.474 1.00 0.00 C ATOM 69 NE2 HIS A 5 -12.569 15.666 1.245 1.00 0.00 N ATOM 0 H HIS A 5 -10.222 12.097 -3.018 1.00 0.00 H new ATOM 0 HA HIS A 5 -8.844 13.514 -0.945 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -10.418 14.688 -2.229 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -11.660 13.474 -1.993 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -13.508 14.460 -0.262 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -10.919 16.646 2.282 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -13.370 15.946 1.811 1.00 0.00 H new HETATM 77 N 2ML A 6 -10.691 10.971 -0.158 1.00 0.00 N HETATM 78 CA 2ML A 6 -11.075 10.087 0.929 1.00 0.00 C HETATM 79 CB1 2ML A 6 -11.889 8.905 0.398 1.00 0.00 C HETATM 80 CB2 2ML A 6 -11.992 10.886 1.871 1.00 0.00 C HETATM 81 CG 2ML A 6 -11.127 7.590 0.221 1.00 0.00 C HETATM 82 CD1 2ML A 6 -11.165 6.757 1.503 1.00 0.00 C HETATM 83 CD2 2ML A 6 -11.653 6.810 -0.985 1.00 0.00 C HETATM 84 C 2ML A 6 -9.825 9.671 1.708 1.00 0.00 C HETATM 85 O 2ML A 6 -9.925 9.163 2.824 1.00 0.00 O HETATM 0 HD23 2ML A 6 -12.710 6.585 -0.840 1.00 0.00 H new HETATM 0 HD22 2ML A 6 -11.530 7.409 -1.887 1.00 0.00 H new HETATM 0 HD21 2ML A 6 -11.094 5.880 -1.088 1.00 0.00 H new HETATM 0 HD13 2ML A 6 -10.706 7.320 2.316 1.00 0.00 H new HETATM 0 HD12 2ML A 6 -12.200 6.529 1.758 1.00 0.00 H new HETATM 0 HD11 2ML A 6 -10.616 5.828 1.350 1.00 0.00 H new HETATM 0 HB23 2ML A 6 -11.453 11.752 2.256 1.00 0.00 H new HETATM 0 HB22 2ML A 6 -12.873 11.221 1.323 1.00 0.00 H new HETATM 0 HB21 2ML A 6 -12.301 10.252 2.702 1.00 0.00 H new HETATM 0 HB12 2ML A 6 -12.723 8.730 1.077 1.00 0.00 H new HETATM 0 HB11 2ML A 6 -12.316 9.187 -0.565 1.00 0.00 H new HETATM 0 HG 2ML A 6 -10.082 7.825 0.021 1.00 0.00 H new HETATM 0 H2 2ML A 6 -10.971 10.754 -1.115 1.00 0.00 H new ATOM 99 N LEU A 7 -8.676 9.903 1.090 1.00 0.00 N ATOM 100 CA LEU A 7 -7.409 9.558 1.711 1.00 0.00 C ATOM 101 C LEU A 7 -6.272 10.260 0.966 1.00 0.00 C ATOM 102 O LEU A 7 -5.286 9.629 0.592 1.00 0.00 O ATOM 103 CB LEU A 7 -7.246 8.038 1.790 1.00 0.00 C ATOM 104 CG LEU A 7 -6.813 7.343 0.497 1.00 0.00 C ATOM 105 CD1 LEU A 7 -5.502 6.581 0.697 1.00 0.00 C ATOM 106 CD2 LEU A 7 -7.926 6.439 -0.038 1.00 0.00 C ATOM 0 H LEU A 7 -8.596 10.326 0.165 1.00 0.00 H new ATOM 0 HA LEU A 7 -7.382 9.912 2.741 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -6.514 7.811 2.565 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -8.194 7.607 2.111 1.00 0.00 H new ATOM 0 HG LEU A 7 -6.629 8.108 -0.257 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -5.217 6.096 -0.237 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -4.719 7.277 0.999 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -5.635 5.826 1.472 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -7.593 5.957 -0.957 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -8.165 5.678 0.705 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -8.814 7.037 -0.243 1.00 0.00 H new ATOM 117 N ARG A 8 -6.450 11.559 0.771 1.00 0.00 N ATOM 118 CA ARG A 8 -5.451 12.354 0.077 1.00 0.00 C ATOM 119 C ARG A 8 -4.364 12.812 1.052 1.00 0.00 C ATOM 120 O ARG A 8 -3.183 12.829 0.707 1.00 0.00 O ATOM 121 CB ARG A 8 -6.085 13.582 -0.581 1.00 0.00 C ATOM 122 CG ARG A 8 -6.275 13.361 -2.083 1.00 0.00 C ATOM 123 CD ARG A 8 -5.517 14.415 -2.893 1.00 0.00 C ATOM 124 NE ARG A 8 -6.382 15.592 -3.129 1.00 0.00 N ATOM 125 CZ ARG A 8 -6.125 16.544 -4.036 1.00 0.00 C ATOM 126 NH1 ARG A 8 -5.026 16.463 -4.797 1.00 0.00 N ATOM 127 NH2 ARG A 8 -6.967 17.576 -4.182 1.00 0.00 N ATOM 0 H ARG A 8 -7.270 12.080 1.081 1.00 0.00 H new ATOM 0 HA ARG A 8 -5.009 11.727 -0.697 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -7.048 13.792 -0.116 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -5.454 14.455 -0.415 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -5.923 12.366 -2.355 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -7.336 13.402 -2.329 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -4.616 14.717 -2.359 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -5.197 13.992 -3.845 1.00 0.00 H new ATOM 0 HE ARG A 8 -7.227 15.684 -2.566 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -4.385 15.677 -4.686 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -4.830 17.187 -5.488 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -7.804 17.637 -3.602 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -6.771 18.300 -4.873 1.00 0.00 H new ATOM 138 N LYS A 9 -4.802 13.170 2.250 1.00 0.00 N ATOM 139 CA LYS A 9 -3.881 13.626 3.278 1.00 0.00 C ATOM 140 C LYS A 9 -3.095 12.429 3.819 1.00 0.00 C ATOM 141 O LYS A 9 -1.919 12.557 4.157 1.00 0.00 O ATOM 142 CB LYS A 9 -4.628 14.410 4.358 1.00 0.00 C ATOM 143 CG LYS A 9 -4.009 14.173 5.736 1.00 0.00 C ATOM 144 CD LYS A 9 -4.672 12.986 6.438 1.00 0.00 C ATOM 145 CE LYS A 9 -3.826 12.506 7.620 1.00 0.00 C ATOM 146 NZ LYS A 9 -3.983 13.420 8.774 1.00 0.00 N ATOM 0 H LYS A 9 -5.782 13.154 2.532 1.00 0.00 H new ATOM 0 HA LYS A 9 -3.155 14.322 2.858 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -4.603 15.474 4.123 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -5.676 14.111 4.370 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -2.940 13.987 5.631 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -4.119 15.069 6.347 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -5.663 13.273 6.789 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -4.809 12.170 5.729 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -4.126 11.497 7.904 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -2.777 12.456 7.328 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -3.403 13.080 9.567 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -3.675 14.376 8.504 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -4.982 13.447 9.062 1.00 0.00 H new HETATM 156 N NLE A 10 -3.777 11.296 3.885 1.00 0.00 N HETATM 157 CA NLE A 10 -3.157 10.077 4.380 1.00 0.00 C HETATM 158 C NLE A 10 -1.897 9.741 3.581 1.00 0.00 C HETATM 159 O NLE A 10 -0.830 9.538 4.157 1.00 0.00 O HETATM 160 CB NLE A 10 -4.158 8.912 4.286 1.00 0.00 C HETATM 161 CG NLE A 10 -3.955 7.968 5.485 1.00 0.00 C HETATM 162 CD NLE A 10 -4.237 8.733 6.790 1.00 0.00 C HETATM 163 CE NLE A 10 -4.741 7.748 7.860 1.00 0.00 C HETATM 0 HG3 NLE A 10 -4.621 7.109 5.403 1.00 0.00 H new HETATM 0 HG2 NLE A 10 -2.936 7.582 5.490 1.00 0.00 H new HETATM 0 HE3 NLE A 10 -5.657 7.271 7.512 1.00 0.00 H new HETATM 0 HE2 NLE A 10 -3.982 6.987 8.041 1.00 0.00 H new HETATM 0 HE1 NLE A 10 -4.942 8.288 8.786 1.00 0.00 H new HETATM 0 HD3 NLE A 10 -3.331 9.231 7.136 1.00 0.00 H new HETATM 0 HD2 NLE A 10 -4.981 9.510 6.616 1.00 0.00 H new HETATM 0 HB3 NLE A 10 -5.179 9.294 4.278 1.00 0.00 H new HETATM 0 HB2 NLE A 10 -4.014 8.368 3.352 1.00 0.00 H new HETATM 0 HA NLE A 10 -2.872 10.233 5.420 1.00 0.00 H new ATOM 175 N ILE A 11 -2.062 9.692 2.267 1.00 0.00 N ATOM 176 CA ILE A 11 -0.950 9.384 1.384 1.00 0.00 C ATOM 177 C ILE A 11 0.099 10.493 1.485 1.00 0.00 C ATOM 178 O ILE A 11 0.709 10.681 2.536 1.00 0.00 O ATOM 179 CB ILE A 11 -1.450 9.137 -0.041 1.00 0.00 C ATOM 180 CG1 ILE A 11 -2.552 8.074 -0.059 1.00 0.00 C ATOM 181 CG2 ILE A 11 -0.292 8.779 -0.974 1.00 0.00 C ATOM 182 CD1 ILE A 11 -3.442 8.230 -1.293 1.00 0.00 C ATOM 0 H ILE A 11 -2.949 9.860 1.793 1.00 0.00 H new ATOM 0 HA ILE A 11 -0.465 8.458 1.692 1.00 0.00 H new ATOM 0 HB ILE A 11 -1.889 10.062 -0.414 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -2.104 7.080 -0.052 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -3.157 8.157 0.844 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -0.675 8.608 -1.980 1.00 0.00 H new ATOM 0 HG22 ILE A 11 0.427 9.598 -0.993 1.00 0.00 H new ATOM 0 HG23 ILE A 11 0.199 7.875 -0.614 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -4.217 7.463 -1.282 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -3.907 9.216 -1.284 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -2.837 8.122 -2.194 1.00 0.00 H new ATOM 193 N GLU A 12 0.275 11.198 0.378 1.00 0.00 N ATOM 194 CA GLU A 12 1.240 12.284 0.328 1.00 0.00 C ATOM 195 C GLU A 12 2.393 12.013 1.295 1.00 0.00 C ATOM 196 O GLU A 12 3.349 11.321 0.948 1.00 0.00 O ATOM 197 CB GLU A 12 0.572 13.626 0.633 1.00 0.00 C ATOM 198 CG GLU A 12 -0.339 14.059 -0.518 1.00 0.00 C ATOM 199 CD GLU A 12 -0.333 15.581 -0.678 1.00 0.00 C ATOM 200 OE1 GLU A 12 0.669 16.090 -1.226 1.00 0.00 O ATOM 201 OE2 GLU A 12 -1.331 16.200 -0.249 1.00 0.00 O ATOM 0 H GLU A 12 -0.234 11.039 -0.492 1.00 0.00 H new ATOM 0 HA GLU A 12 1.644 12.339 -0.683 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -0.009 13.546 1.552 1.00 0.00 H new ATOM 0 HB3 GLU A 12 1.335 14.386 0.803 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -0.008 13.591 -1.445 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -1.356 13.713 -0.332 1.00 0.00 H new ATOM 206 N ILE A 13 2.266 12.574 2.489 1.00 0.00 N ATOM 207 CA ILE A 13 3.287 12.401 3.509 1.00 0.00 C ATOM 208 C ILE A 13 3.827 10.971 3.448 1.00 0.00 C ATOM 209 O ILE A 13 5.001 10.758 3.152 1.00 0.00 O ATOM 210 CB ILE A 13 2.743 12.795 4.883 1.00 0.00 C ATOM 211 CG1 ILE A 13 2.619 14.315 5.009 1.00 0.00 C ATOM 212 CG2 ILE A 13 3.595 12.195 6.003 1.00 0.00 C ATOM 213 CD1 ILE A 13 3.998 14.975 5.056 1.00 0.00 C ATOM 0 H ILE A 13 1.472 13.148 2.773 1.00 0.00 H new ATOM 0 HA ILE A 13 4.129 13.067 3.322 1.00 0.00 H new ATOM 0 HB ILE A 13 1.740 12.381 4.984 1.00 0.00 H new ATOM 0 HG12 ILE A 13 2.052 14.708 4.165 1.00 0.00 H new ATOM 0 HG13 ILE A 13 2.061 14.564 5.912 1.00 0.00 H new ATOM 0 HG21 ILE A 13 3.186 12.491 6.969 1.00 0.00 H new ATOM 0 HG22 ILE A 13 3.588 11.108 5.923 1.00 0.00 H new ATOM 0 HG23 ILE A 13 4.619 12.558 5.916 1.00 0.00 H new ATOM 0 HD11 ILE A 13 3.882 16.055 5.146 1.00 0.00 H new ATOM 0 HD12 ILE A 13 4.553 14.597 5.915 1.00 0.00 H new ATOM 0 HD13 ILE A 13 4.543 14.744 4.141 1.00 0.00 H new ATOM 224 N GLU A 14 2.942 10.026 3.733 1.00 0.00 N ATOM 225 CA GLU A 14 3.315 8.622 3.715 1.00 0.00 C ATOM 226 C GLU A 14 4.179 8.318 2.490 1.00 0.00 C ATOM 227 O GLU A 14 5.234 7.696 2.608 1.00 0.00 O ATOM 228 CB GLU A 14 2.076 7.725 3.747 1.00 0.00 C ATOM 229 CG GLU A 14 1.425 7.739 5.131 1.00 0.00 C ATOM 230 CD GLU A 14 0.420 6.594 5.276 1.00 0.00 C ATOM 231 OE1 GLU A 14 0.691 5.523 4.691 1.00 0.00 O ATOM 232 OE2 GLU A 14 -0.597 6.816 5.968 1.00 0.00 O ATOM 0 H GLU A 14 1.968 10.206 3.978 1.00 0.00 H new ATOM 0 HA GLU A 14 3.900 8.411 4.610 1.00 0.00 H new ATOM 0 HB2 GLU A 14 1.358 8.064 3.000 1.00 0.00 H new ATOM 0 HB3 GLU A 14 2.354 6.705 3.482 1.00 0.00 H new ATOM 0 HG2 GLU A 14 2.193 7.653 5.899 1.00 0.00 H new ATOM 0 HG3 GLU A 14 0.921 8.692 5.290 1.00 0.00 H new ATOM 237 N LYS A 15 3.701 8.772 1.340 1.00 0.00 N ATOM 238 CA LYS A 15 4.417 8.556 0.095 1.00 0.00 C ATOM 239 C LYS A 15 5.757 9.292 0.148 1.00 0.00 C ATOM 240 O LYS A 15 6.812 8.683 -0.027 1.00 0.00 O ATOM 241 CB LYS A 15 3.545 8.951 -1.100 1.00 0.00 C ATOM 242 CG LYS A 15 3.199 7.730 -1.954 1.00 0.00 C ATOM 243 CD LYS A 15 2.601 6.612 -1.096 1.00 0.00 C ATOM 244 CE LYS A 15 1.709 5.695 -1.934 1.00 0.00 C ATOM 245 NZ LYS A 15 0.411 5.476 -1.259 1.00 0.00 N ATOM 0 H LYS A 15 2.827 9.288 1.245 1.00 0.00 H new ATOM 0 HA LYS A 15 4.639 7.497 -0.038 1.00 0.00 H new ATOM 0 HB2 LYS A 15 2.629 9.423 -0.746 1.00 0.00 H new ATOM 0 HB3 LYS A 15 4.068 9.688 -1.709 1.00 0.00 H new ATOM 0 HG2 LYS A 15 2.491 8.015 -2.732 1.00 0.00 H new ATOM 0 HG3 LYS A 15 4.096 7.367 -2.457 1.00 0.00 H new ATOM 0 HD2 LYS A 15 3.402 6.029 -0.642 1.00 0.00 H new ATOM 0 HD3 LYS A 15 2.020 7.045 -0.282 1.00 0.00 H new ATOM 0 HE2 LYS A 15 1.544 6.137 -2.917 1.00 0.00 H new ATOM 0 HE3 LYS A 15 2.208 4.739 -2.094 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 0.083 4.506 -1.443 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 0.525 5.614 -0.234 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -0.289 6.153 -1.624 1.00 0.00 H new ATOM 255 N GLN A 16 5.673 10.592 0.390 1.00 0.00 N ATOM 256 CA GLN A 16 6.867 11.417 0.469 1.00 0.00 C ATOM 257 C GLN A 16 7.952 10.705 1.278 1.00 0.00 C ATOM 258 O GLN A 16 9.045 10.455 0.772 1.00 0.00 O ATOM 259 CB GLN A 16 6.547 12.789 1.067 1.00 0.00 C ATOM 260 CG GLN A 16 7.818 13.621 1.240 1.00 0.00 C ATOM 261 CD GLN A 16 8.001 14.047 2.698 1.00 0.00 C ATOM 262 OE1 GLN A 16 8.040 13.033 3.557 1.00 0.00 O flip ATOM 263 NE2 GLN A 16 8.100 15.219 3.022 1.00 0.00 N flip ATOM 0 H GLN A 16 4.797 11.094 0.534 1.00 0.00 H new ATOM 0 HA GLN A 16 7.242 11.577 -0.542 1.00 0.00 H new ATOM 0 HB2 GLN A 16 5.847 13.318 0.420 1.00 0.00 H new ATOM 0 HB3 GLN A 16 6.056 12.664 2.032 1.00 0.00 H new ATOM 0 HG2 GLN A 16 8.683 13.042 0.915 1.00 0.00 H new ATOM 0 HG3 GLN A 16 7.768 14.504 0.603 1.00 0.00 H new ATOM 0 HE21 GLN A 16 8.062 15.950 2.311 1.00 0.00 H new ATOM 0 HE22 GLN A 16 8.221 15.468 4.004 1.00 0.00 H new ATOM 270 N GLU A 17 7.613 10.398 2.522 1.00 0.00 N ATOM 271 CA GLU A 17 8.545 9.720 3.406 1.00 0.00 C ATOM 272 C GLU A 17 8.842 8.313 2.885 1.00 0.00 C ATOM 273 O GLU A 17 10.003 7.940 2.721 1.00 0.00 O ATOM 274 CB GLU A 17 8.007 9.673 4.837 1.00 0.00 C ATOM 275 CG GLU A 17 8.996 10.310 5.815 1.00 0.00 C ATOM 276 CD GLU A 17 8.738 9.831 7.246 1.00 0.00 C ATOM 277 OE1 GLU A 17 8.845 8.605 7.462 1.00 0.00 O ATOM 278 OE2 GLU A 17 8.437 10.702 8.090 1.00 0.00 O ATOM 0 H GLU A 17 6.705 10.607 2.938 1.00 0.00 H new ATOM 0 HA GLU A 17 9.477 10.284 3.422 1.00 0.00 H new ATOM 0 HB2 GLU A 17 7.052 10.196 4.888 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.820 8.639 5.125 1.00 0.00 H new ATOM 0 HG2 GLU A 17 10.015 10.059 5.522 1.00 0.00 H new ATOM 0 HG3 GLU A 17 8.909 11.396 5.770 1.00 0.00 H new ATOM 283 N LYS A 18 7.773 7.569 2.639 1.00 0.00 N ATOM 284 CA LYS A 18 7.905 6.211 2.140 1.00 0.00 C ATOM 285 C LYS A 18 8.360 6.250 0.679 1.00 0.00 C ATOM 286 O LYS A 18 9.017 7.199 0.256 1.00 0.00 O ATOM 287 CB LYS A 18 6.606 5.431 2.359 1.00 0.00 C ATOM 288 CG LYS A 18 6.123 5.567 3.804 1.00 0.00 C ATOM 289 CD LYS A 18 6.718 4.469 4.687 1.00 0.00 C ATOM 290 CE LYS A 18 5.677 3.934 5.673 1.00 0.00 C ATOM 291 NZ LYS A 18 6.180 2.718 6.349 1.00 0.00 N ATOM 0 H LYS A 18 6.812 7.881 2.776 1.00 0.00 H new ATOM 0 HA LYS A 18 8.671 5.673 2.698 1.00 0.00 H new ATOM 0 HB2 LYS A 18 5.838 5.798 1.679 1.00 0.00 H new ATOM 0 HB3 LYS A 18 6.765 4.379 2.122 1.00 0.00 H new ATOM 0 HG2 LYS A 18 6.404 6.545 4.195 1.00 0.00 H new ATOM 0 HG3 LYS A 18 5.035 5.513 3.834 1.00 0.00 H new ATOM 0 HD2 LYS A 18 7.085 3.654 4.063 1.00 0.00 H new ATOM 0 HD3 LYS A 18 7.575 4.862 5.235 1.00 0.00 H new ATOM 0 HE2 LYS A 18 5.443 4.698 6.414 1.00 0.00 H new ATOM 0 HE3 LYS A 18 4.751 3.707 5.145 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 5.461 2.368 7.014 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 6.381 1.985 5.640 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 7.052 2.945 6.869 1.00 0.00 H new ATOM 301 N GLU A 19 7.991 5.207 -0.050 1.00 0.00 N ATOM 302 CA GLU A 19 8.353 5.111 -1.454 1.00 0.00 C ATOM 303 C GLU A 19 9.874 5.043 -1.607 1.00 0.00 C ATOM 304 O GLU A 19 10.430 3.970 -1.831 1.00 0.00 O ATOM 305 CB GLU A 19 7.774 6.282 -2.251 1.00 0.00 C ATOM 306 CG GLU A 19 6.316 6.017 -2.634 1.00 0.00 C ATOM 307 CD GLU A 19 5.930 6.795 -3.894 1.00 0.00 C ATOM 308 OE1 GLU A 19 6.202 8.014 -3.915 1.00 0.00 O ATOM 309 OE2 GLU A 19 5.373 6.151 -4.808 1.00 0.00 O ATOM 0 H GLU A 19 7.445 4.422 0.305 1.00 0.00 H new ATOM 0 HA GLU A 19 7.925 4.193 -1.857 1.00 0.00 H new ATOM 0 HB2 GLU A 19 7.838 7.196 -1.660 1.00 0.00 H new ATOM 0 HB3 GLU A 19 8.367 6.442 -3.151 1.00 0.00 H new ATOM 0 HG2 GLU A 19 6.168 4.950 -2.802 1.00 0.00 H new ATOM 0 HG3 GLU A 19 5.662 6.304 -1.811 1.00 0.00 H new ATOM 314 N LYS A 20 10.502 6.203 -1.480 1.00 0.00 N ATOM 315 CA LYS A 20 11.948 6.288 -1.601 1.00 0.00 C ATOM 316 C LYS A 20 12.585 5.086 -0.902 1.00 0.00 C ATOM 317 O LYS A 20 13.248 4.270 -1.542 1.00 0.00 O ATOM 318 CB LYS A 20 12.449 7.637 -1.083 1.00 0.00 C ATOM 319 CG LYS A 20 11.727 8.794 -1.777 1.00 0.00 C ATOM 320 CD LYS A 20 12.725 9.762 -2.414 1.00 0.00 C ATOM 321 CE LYS A 20 13.139 9.283 -3.807 1.00 0.00 C ATOM 322 NZ LYS A 20 13.285 10.433 -4.728 1.00 0.00 N ATOM 0 H LYS A 20 10.036 7.091 -1.295 1.00 0.00 H new ATOM 0 HA LYS A 20 12.247 6.243 -2.648 1.00 0.00 H new ATOM 0 HB2 LYS A 20 12.291 7.699 -0.006 1.00 0.00 H new ATOM 0 HB3 LYS A 20 13.523 7.720 -1.253 1.00 0.00 H new ATOM 0 HG2 LYS A 20 11.057 8.402 -2.542 1.00 0.00 H new ATOM 0 HG3 LYS A 20 11.109 9.327 -1.054 1.00 0.00 H new ATOM 0 HD2 LYS A 20 12.280 10.755 -2.484 1.00 0.00 H new ATOM 0 HD3 LYS A 20 13.607 9.851 -1.779 1.00 0.00 H new ATOM 0 HE2 LYS A 20 14.080 8.737 -3.745 1.00 0.00 H new ATOM 0 HE3 LYS A 20 12.393 8.590 -4.196 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 13.566 10.091 -5.669 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 12.378 10.937 -4.800 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 14.013 11.080 -4.363 1.00 0.00 H new ATOM 332 N GLN A 21 12.362 5.013 0.402 1.00 0.00 N ATOM 333 CA GLN A 21 12.907 3.924 1.195 1.00 0.00 C ATOM 334 C GLN A 21 12.438 2.577 0.640 1.00 0.00 C ATOM 335 O GLN A 21 13.237 1.656 0.477 1.00 0.00 O ATOM 336 CB GLN A 21 12.524 4.073 2.669 1.00 0.00 C ATOM 337 CG GLN A 21 13.297 5.220 3.322 1.00 0.00 C ATOM 338 CD GLN A 21 14.788 4.892 3.420 1.00 0.00 C ATOM 339 OE1 GLN A 21 15.190 3.857 3.925 1.00 0.00 O ATOM 340 NE2 GLN A 21 15.583 5.828 2.910 1.00 0.00 N ATOM 0 H GLN A 21 11.811 5.690 0.929 1.00 0.00 H new ATOM 0 HA GLN A 21 13.994 3.963 1.131 1.00 0.00 H new ATOM 0 HB2 GLN A 21 11.453 4.257 2.754 1.00 0.00 H new ATOM 0 HB3 GLN A 21 12.730 3.143 3.198 1.00 0.00 H new ATOM 0 HG2 GLN A 21 13.159 6.132 2.742 1.00 0.00 H new ATOM 0 HG3 GLN A 21 12.897 5.412 4.318 1.00 0.00 H new ATOM 0 HE21 GLN A 21 15.181 6.672 2.502 1.00 0.00 H new ATOM 0 HE22 GLN A 21 16.595 5.702 2.927 1.00 0.00 H new ATOM 347 N GLN A 22 11.143 2.505 0.366 1.00 0.00 N ATOM 348 CA GLN A 22 10.558 1.287 -0.167 1.00 0.00 C ATOM 349 C GLN A 22 11.275 0.871 -1.452 1.00 0.00 C ATOM 350 O GLN A 22 12.225 1.528 -1.878 1.00 0.00 O ATOM 351 CB GLN A 22 9.057 1.459 -0.408 1.00 0.00 C ATOM 352 CG GLN A 22 8.243 0.648 0.603 1.00 0.00 C ATOM 353 CD GLN A 22 8.141 1.384 1.940 1.00 0.00 C ATOM 354 OE1 GLN A 22 7.241 2.171 2.178 1.00 0.00 O ATOM 355 NE2 GLN A 22 9.112 1.082 2.799 1.00 0.00 N ATOM 0 H GLN A 22 10.483 3.271 0.503 1.00 0.00 H new ATOM 0 HA GLN A 22 10.686 0.494 0.570 1.00 0.00 H new ATOM 0 HB2 GLN A 22 8.791 2.513 -0.332 1.00 0.00 H new ATOM 0 HB3 GLN A 22 8.809 1.140 -1.420 1.00 0.00 H new ATOM 0 HG2 GLN A 22 7.244 0.465 0.208 1.00 0.00 H new ATOM 0 HG3 GLN A 22 8.710 -0.325 0.754 1.00 0.00 H new ATOM 0 HE21 GLN A 22 9.836 0.414 2.536 1.00 0.00 H new ATOM 0 HE22 GLN A 22 9.132 1.519 3.720 1.00 0.00 H new ATOM 362 N ALA A 23 10.795 -0.217 -2.036 1.00 0.00 N ATOM 363 CA ALA A 23 11.379 -0.728 -3.264 1.00 0.00 C ATOM 364 C ALA A 23 12.774 -1.281 -2.969 1.00 0.00 C ATOM 365 O ALA A 23 12.994 -2.489 -3.039 1.00 0.00 O ATOM 366 CB ALA A 23 11.402 0.381 -4.319 1.00 0.00 C ATOM 0 H ALA A 23 10.007 -0.759 -1.681 1.00 0.00 H new ATOM 0 HA ALA A 23 10.778 -1.545 -3.663 1.00 0.00 H new ATOM 0 HB1 ALA A 23 11.840 -0.002 -5.240 1.00 0.00 H new ATOM 0 HB2 ALA A 23 10.384 0.719 -4.514 1.00 0.00 H new ATOM 0 HB3 ALA A 23 11.998 1.218 -3.954 1.00 0.00 H new ATOM 372 N GLU A 24 13.680 -0.371 -2.645 1.00 0.00 N ATOM 373 CA GLU A 24 15.048 -0.752 -2.339 1.00 0.00 C ATOM 374 C GLU A 24 15.102 -1.527 -1.020 1.00 0.00 C ATOM 375 O GLU A 24 16.118 -2.139 -0.696 1.00 0.00 O ATOM 376 CB GLU A 24 15.962 0.474 -2.293 1.00 0.00 C ATOM 377 CG GLU A 24 17.417 0.084 -2.568 1.00 0.00 C ATOM 378 CD GLU A 24 17.492 -1.129 -3.498 1.00 0.00 C ATOM 379 OE1 GLU A 24 17.977 -1.011 -4.633 1.00 0.00 O ATOM 0 H GLU A 24 13.493 0.630 -2.588 1.00 0.00 H new ATOM 0 HA GLU A 24 15.409 -1.403 -3.135 1.00 0.00 H new ATOM 0 HB2 GLU A 24 15.632 1.206 -3.030 1.00 0.00 H new ATOM 0 HB3 GLU A 24 15.888 0.951 -1.316 1.00 0.00 H new ATOM 0 HG2 GLU A 24 17.944 0.925 -3.018 1.00 0.00 H new ATOM 0 HG3 GLU A 24 17.921 -0.142 -1.628 1.00 0.00 H new ATOM 386 N ASN A 25 13.993 -1.474 -0.296 1.00 0.00 N ATOM 387 CA ASN A 25 13.901 -2.162 0.980 1.00 0.00 C ATOM 388 C ASN A 25 12.732 -3.148 0.940 1.00 0.00 C ATOM 389 O ASN A 25 12.204 -3.534 1.981 1.00 0.00 O ATOM 390 CB ASN A 25 13.647 -1.175 2.121 1.00 0.00 C ATOM 391 CG ASN A 25 14.918 -0.944 2.941 1.00 0.00 C ATOM 392 OD1 ASN A 25 15.462 -1.846 3.558 1.00 0.00 O ATOM 393 ND2 ASN A 25 15.360 0.310 2.912 1.00 0.00 N ATOM 0 H ASN A 25 13.152 -0.966 -0.569 1.00 0.00 H new ATOM 0 HA ASN A 25 14.845 -2.679 1.153 1.00 0.00 H new ATOM 0 HB2 ASN A 25 13.295 -0.227 1.715 1.00 0.00 H new ATOM 0 HB3 ASN A 25 12.857 -1.557 2.768 1.00 0.00 H new ATOM 0 HD21 ASN A 25 16.203 0.566 3.427 1.00 0.00 H new ATOM 0 HD22 ASN A 25 14.856 1.016 2.375 1.00 0.00 H new ATOM 399 N ASN A 26 12.361 -3.527 -0.275 1.00 0.00 N ATOM 400 CA ASN A 26 11.264 -4.460 -0.465 1.00 0.00 C ATOM 401 C ASN A 26 11.797 -5.741 -1.112 1.00 0.00 C ATOM 402 O ASN A 26 11.388 -6.842 -0.744 1.00 0.00 O ATOM 403 CB ASN A 26 10.196 -3.873 -1.389 1.00 0.00 C ATOM 404 CG ASN A 26 8.951 -3.466 -0.598 1.00 0.00 C ATOM 405 OD1 ASN A 26 9.217 -2.908 0.580 1.00 0.00 O flip ATOM 406 ND2 ASN A 26 7.823 -3.645 -1.028 1.00 0.00 N flip ATOM 0 H ASN A 26 12.801 -3.205 -1.137 1.00 0.00 H new ATOM 0 HA ASN A 26 10.823 -4.666 0.510 1.00 0.00 H new ATOM 0 HB2 ASN A 26 10.599 -3.006 -1.912 1.00 0.00 H new ATOM 0 HB3 ASN A 26 9.925 -4.606 -2.149 1.00 0.00 H new ATOM 0 HD21 ASN A 26 7.688 -4.079 -1.941 1.00 0.00 H new ATOM 0 HD22 ASN A 26 7.015 -3.360 -0.474 1.00 0.00 H new ATOM 412 N LYS A 27 12.699 -5.554 -2.063 1.00 0.00 N ATOM 413 CA LYS A 27 13.292 -6.681 -2.764 1.00 0.00 C ATOM 414 C LYS A 27 13.781 -7.710 -1.744 1.00 0.00 C ATOM 415 O LYS A 27 13.880 -8.897 -2.053 1.00 0.00 O ATOM 416 CB LYS A 27 14.382 -6.201 -3.724 1.00 0.00 C ATOM 417 CG LYS A 27 15.655 -5.821 -2.964 1.00 0.00 C ATOM 418 CD LYS A 27 15.951 -4.326 -3.104 1.00 0.00 C ATOM 419 CE LYS A 27 17.183 -4.091 -3.979 1.00 0.00 C ATOM 420 NZ LYS A 27 17.307 -2.658 -4.328 1.00 0.00 N ATOM 0 H LYS A 27 13.034 -4.639 -2.365 1.00 0.00 H new ATOM 0 HA LYS A 27 12.547 -7.177 -3.386 1.00 0.00 H new ATOM 0 HB2 LYS A 27 14.606 -6.986 -4.447 1.00 0.00 H new ATOM 0 HB3 LYS A 27 14.021 -5.341 -4.289 1.00 0.00 H new ATOM 0 HG2 LYS A 27 15.544 -6.076 -1.910 1.00 0.00 H new ATOM 0 HG3 LYS A 27 16.497 -6.399 -3.345 1.00 0.00 H new ATOM 0 HD2 LYS A 27 15.089 -3.820 -3.540 1.00 0.00 H new ATOM 0 HD3 LYS A 27 16.112 -3.890 -2.118 1.00 0.00 H new ATOM 0 HE2 LYS A 27 18.078 -4.422 -3.453 1.00 0.00 H new ATOM 0 HE3 LYS A 27 17.109 -4.687 -4.888 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 18.283 -2.342 -4.156 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 17.072 -2.524 -5.332 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 16.654 -2.100 -3.742 1.00 0.00 H new ATOM 432 N LEU A 28 14.075 -7.219 -0.549 1.00 0.00 N ATOM 433 CA LEU A 28 14.551 -8.083 0.518 1.00 0.00 C ATOM 434 C LEU A 28 13.412 -8.996 0.977 1.00 0.00 C ATOM 435 O LEU A 28 13.636 -10.166 1.285 1.00 0.00 O ATOM 436 CB LEU A 28 15.163 -7.251 1.647 1.00 0.00 C ATOM 437 CG LEU A 28 16.282 -6.289 1.241 1.00 0.00 C ATOM 438 CD1 LEU A 28 15.725 -4.898 0.936 1.00 0.00 C ATOM 439 CD2 LEU A 28 17.381 -6.247 2.304 1.00 0.00 C ATOM 0 H LEU A 28 13.993 -6.234 -0.296 1.00 0.00 H new ATOM 0 HA LEU A 28 15.352 -8.728 0.156 1.00 0.00 H new ATOM 0 HB2 LEU A 28 14.368 -6.674 2.118 1.00 0.00 H new ATOM 0 HB3 LEU A 28 15.553 -7.932 2.403 1.00 0.00 H new ATOM 0 HG LEU A 28 16.737 -6.661 0.323 1.00 0.00 H new ATOM 0 HD11 LEU A 28 16.541 -4.234 0.650 1.00 0.00 H new ATOM 0 HD12 LEU A 28 15.008 -4.965 0.118 1.00 0.00 H new ATOM 0 HD13 LEU A 28 15.229 -4.502 1.822 1.00 0.00 H new ATOM 0 HD21 LEU A 28 18.164 -5.556 1.991 1.00 0.00 H new ATOM 0 HD22 LEU A 28 16.958 -5.912 3.251 1.00 0.00 H new ATOM 0 HD23 LEU A 28 17.805 -7.243 2.429 1.00 0.00 H new ATOM 450 N LEU A 29 12.216 -8.427 1.007 1.00 0.00 N ATOM 451 CA LEU A 29 11.042 -9.177 1.422 1.00 0.00 C ATOM 452 C LEU A 29 10.593 -10.087 0.277 1.00 0.00 C ATOM 453 O LEU A 29 10.032 -11.156 0.514 1.00 0.00 O ATOM 454 CB LEU A 29 9.949 -8.228 1.918 1.00 0.00 C ATOM 455 CG LEU A 29 8.928 -7.774 0.872 1.00 0.00 C ATOM 456 CD1 LEU A 29 7.663 -8.631 0.932 1.00 0.00 C ATOM 457 CD2 LEU A 29 8.619 -6.283 1.019 1.00 0.00 C ATOM 0 H LEU A 29 12.034 -7.456 0.751 1.00 0.00 H new ATOM 0 HA LEU A 29 11.280 -9.822 2.268 1.00 0.00 H new ATOM 0 HB2 LEU A 29 9.413 -8.717 2.731 1.00 0.00 H new ATOM 0 HB3 LEU A 29 10.427 -7.343 2.338 1.00 0.00 H new ATOM 0 HG LEU A 29 9.365 -7.916 -0.116 1.00 0.00 H new ATOM 0 HD11 LEU A 29 6.954 -8.287 0.179 1.00 0.00 H new ATOM 0 HD12 LEU A 29 7.920 -9.673 0.740 1.00 0.00 H new ATOM 0 HD13 LEU A 29 7.212 -8.545 1.920 1.00 0.00 H new ATOM 0 HD21 LEU A 29 7.891 -5.986 0.264 1.00 0.00 H new ATOM 0 HD22 LEU A 29 8.211 -6.092 2.011 1.00 0.00 H new ATOM 0 HD23 LEU A 29 9.535 -5.707 0.886 1.00 0.00 H new ATOM 468 N LEU A 30 10.854 -9.630 -0.939 1.00 0.00 N ATOM 469 CA LEU A 30 10.484 -10.390 -2.120 1.00 0.00 C ATOM 470 C LEU A 30 11.348 -11.651 -2.202 1.00 0.00 C ATOM 471 O LEU A 30 10.869 -12.710 -2.603 1.00 0.00 O ATOM 472 CB LEU A 30 10.560 -9.510 -3.369 1.00 0.00 C ATOM 473 CG LEU A 30 9.224 -9.157 -4.023 1.00 0.00 C ATOM 474 CD1 LEU A 30 9.021 -7.641 -4.073 1.00 0.00 C ATOM 475 CD2 LEU A 30 9.104 -9.797 -5.408 1.00 0.00 C ATOM 0 H LEU A 30 11.318 -8.742 -1.132 1.00 0.00 H new ATOM 0 HA LEU A 30 9.447 -10.718 -2.052 1.00 0.00 H new ATOM 0 HB2 LEU A 30 11.069 -8.583 -3.105 1.00 0.00 H new ATOM 0 HB3 LEU A 30 11.181 -10.016 -4.108 1.00 0.00 H new ATOM 0 HG LEU A 30 8.424 -9.569 -3.408 1.00 0.00 H new ATOM 0 HD11 LEU A 30 8.063 -7.417 -4.543 1.00 0.00 H new ATOM 0 HD12 LEU A 30 9.031 -7.239 -3.060 1.00 0.00 H new ATOM 0 HD13 LEU A 30 9.824 -7.185 -4.652 1.00 0.00 H new ATOM 0 HD21 LEU A 30 8.144 -9.530 -5.850 1.00 0.00 H new ATOM 0 HD22 LEU A 30 9.911 -9.437 -6.046 1.00 0.00 H new ATOM 0 HD23 LEU A 30 9.171 -10.881 -5.315 1.00 0.00 H new ATOM 486 N ASP A 31 12.605 -11.494 -1.815 1.00 0.00 N ATOM 487 CA ASP A 31 13.540 -12.606 -1.839 1.00 0.00 C ATOM 488 C ASP A 31 12.904 -13.816 -1.151 1.00 0.00 C ATOM 489 O ASP A 31 12.898 -14.915 -1.703 1.00 0.00 O ATOM 490 CB ASP A 31 14.828 -12.259 -1.091 1.00 0.00 C ATOM 491 CG ASP A 31 16.032 -13.139 -1.433 1.00 0.00 C ATOM 492 OD1 ASP A 31 16.073 -13.622 -2.586 1.00 0.00 O ATOM 493 OD2 ASP A 31 16.885 -13.309 -0.535 1.00 0.00 O ATOM 0 H ASP A 31 12.998 -10.613 -1.483 1.00 0.00 H new ATOM 0 HA ASP A 31 13.776 -12.826 -2.880 1.00 0.00 H new ATOM 0 HB2 ASP A 31 15.084 -11.221 -1.302 1.00 0.00 H new ATOM 0 HB3 ASP A 31 14.638 -12.329 -0.020 1.00 0.00 H new HETATM 497 N 2ML A 32 12.385 -13.572 0.043 1.00 0.00 N HETATM 498 CA 2ML A 32 11.749 -14.628 0.812 1.00 0.00 C HETATM 499 CB1 2ML A 32 11.308 -14.105 2.180 1.00 0.00 C HETATM 500 CB2 2ML A 32 12.806 -15.719 1.061 1.00 0.00 C HETATM 501 CG 2ML A 32 12.340 -13.273 2.944 1.00 0.00 C HETATM 502 CD1 2ML A 32 11.736 -11.947 3.415 1.00 0.00 C HETATM 503 CD2 2ML A 32 12.941 -14.072 4.101 1.00 0.00 C HETATM 504 C 2ML A 32 10.611 -15.237 -0.009 1.00 0.00 C HETATM 505 O 2ML A 32 10.614 -16.434 -0.291 1.00 0.00 O HETATM 0 HD23 2ML A 32 12.149 -14.365 4.791 1.00 0.00 H new HETATM 0 HD22 2ML A 32 13.431 -14.964 3.711 1.00 0.00 H new HETATM 0 HD21 2ML A 32 13.671 -13.457 4.627 1.00 0.00 H new HETATM 0 HD13 2ML A 32 11.396 -11.375 2.552 1.00 0.00 H new HETATM 0 HD12 2ML A 32 10.891 -12.146 4.074 1.00 0.00 H new HETATM 0 HD11 2ML A 32 12.490 -11.375 3.955 1.00 0.00 H new HETATM 0 HB23 2ML A 32 13.162 -16.105 0.106 1.00 0.00 H new HETATM 0 HB22 2ML A 32 13.643 -15.295 1.616 1.00 0.00 H new HETATM 0 HB21 2ML A 32 12.362 -16.531 1.638 1.00 0.00 H new HETATM 0 HB12 2ML A 32 10.412 -13.500 2.044 1.00 0.00 H new HETATM 0 HB11 2ML A 32 11.027 -14.957 2.799 1.00 0.00 H new HETATM 0 HG 2ML A 32 13.156 -13.031 2.262 1.00 0.00 H new HETATM 0 H2 2ML A 32 12.481 -12.638 0.442 1.00 0.00 H new ATOM 519 N ILE A 33 9.663 -14.384 -0.371 1.00 0.00 N ATOM 520 CA ILE A 33 8.521 -14.823 -1.155 1.00 0.00 C ATOM 521 C ILE A 33 9.012 -15.415 -2.477 1.00 0.00 C ATOM 522 O ILE A 33 9.092 -16.634 -2.625 1.00 0.00 O ATOM 523 CB ILE A 33 7.519 -13.679 -1.327 1.00 0.00 C ATOM 524 CG1 ILE A 33 6.971 -13.220 0.025 1.00 0.00 C ATOM 525 CG2 ILE A 33 6.401 -14.072 -2.296 1.00 0.00 C ATOM 526 CD1 ILE A 33 7.181 -11.718 0.221 1.00 0.00 C ATOM 0 H ILE A 33 9.663 -13.392 -0.136 1.00 0.00 H new ATOM 0 HA ILE A 33 7.981 -15.613 -0.633 1.00 0.00 H new ATOM 0 HB ILE A 33 8.043 -12.829 -1.765 1.00 0.00 H new ATOM 0 HG12 ILE A 33 5.908 -13.453 0.089 1.00 0.00 H new ATOM 0 HG13 ILE A 33 7.466 -13.768 0.827 1.00 0.00 H new ATOM 0 HG21 ILE A 33 5.702 -13.242 -2.401 1.00 0.00 H new ATOM 0 HG22 ILE A 33 6.830 -14.310 -3.269 1.00 0.00 H new ATOM 0 HG23 ILE A 33 5.874 -14.944 -1.909 1.00 0.00 H new ATOM 0 HD11 ILE A 33 6.782 -11.418 1.190 1.00 0.00 H new ATOM 0 HD12 ILE A 33 8.246 -11.491 0.181 1.00 0.00 H new ATOM 0 HD13 ILE A 33 6.664 -11.172 -0.568 1.00 0.00 H new HETATM 537 N NH2 A 34 9.328 -14.525 -3.407 1.00 0.00 N TER 540 NH2 A 34