USER MOD reduce.3.24.130724 H: found=0, std=0, add=305, rem=0, adj=4 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 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= -0.0158 (180deg=-0.354) USER MOD Single : A 3 SER OG : rot 57:sc= 0.685 USER MOD Single : A 5 HIS : no HD1:sc= 0.346 K(o=0.35,f=-2.5!) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 GLN : amide:sc= 0 X(o=0,f=-0.086) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 179:sc= 0.00202 (180deg=0.00195) USER MOD Single : A 21 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 22 GLN : amide:sc= -0.0811 X(o=-0.081,f=-0.19) USER MOD Single : A 25 ASN : amide:sc= 0.218 X(o=0.22,f=0) USER MOD Single : A 26 ASN : amide:sc= -0.638 K(o=-0.64,f=-0.014) USER MOD Single : A 27 LYS NZ :NH3+ -162:sc= -23.6! (180deg=-24.8!) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -12.904 14.547 -6.806 1.00 0.00 N ATOM 2 CA ASP A 1 -14.181 15.229 -6.934 1.00 0.00 C ATOM 3 C ASP A 1 -14.975 15.060 -5.637 1.00 0.00 C ATOM 4 O ASP A 1 -15.678 15.975 -5.212 1.00 0.00 O ATOM 5 CB ASP A 1 -15.009 14.637 -8.075 1.00 0.00 C ATOM 6 CG ASP A 1 -15.275 15.592 -9.242 1.00 0.00 C ATOM 7 OD1 ASP A 1 -14.300 16.242 -9.676 1.00 0.00 O ATOM 8 OD2 ASP A 1 -16.448 15.648 -9.673 1.00 0.00 O ATOM 0 H1 ASP A 1 -12.253 14.887 -7.542 1.00 0.00 H new ATOM 0 H2 ASP A 1 -12.498 14.742 -5.868 1.00 0.00 H new ATOM 0 H3 ASP A 1 -13.045 13.522 -6.915 1.00 0.00 H new ATOM 0 HA ASP A 1 -13.983 16.281 -7.140 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -14.496 13.754 -8.457 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -15.965 14.301 -7.674 1.00 0.00 H new ATOM 12 N LEU A 2 -14.837 13.882 -5.045 1.00 0.00 N ATOM 13 CA LEU A 2 -15.532 13.582 -3.805 1.00 0.00 C ATOM 14 C LEU A 2 -15.123 12.190 -3.320 1.00 0.00 C ATOM 15 O LEU A 2 -15.972 11.388 -2.934 1.00 0.00 O ATOM 16 CB LEU A 2 -17.043 13.751 -3.983 1.00 0.00 C ATOM 17 CG LEU A 2 -17.693 12.879 -5.060 1.00 0.00 C ATOM 18 CD1 LEU A 2 -18.602 11.821 -4.433 1.00 0.00 C ATOM 19 CD2 LEU A 2 -18.434 13.737 -6.087 1.00 0.00 C ATOM 0 H LEU A 2 -14.254 13.125 -5.401 1.00 0.00 H new ATOM 0 HA LEU A 2 -15.244 14.289 -3.027 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -17.527 13.538 -3.030 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -17.247 14.796 -4.218 1.00 0.00 H new ATOM 0 HG LEU A 2 -16.904 12.350 -5.594 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -19.051 11.215 -5.220 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -18.015 11.182 -3.773 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -19.388 12.311 -3.859 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -18.886 13.093 -6.841 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -19.213 14.312 -5.586 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -17.731 14.418 -6.567 1.00 0.00 H new ATOM 30 N SER A 3 -13.821 11.945 -3.356 1.00 0.00 N ATOM 31 CA SER A 3 -13.288 10.664 -2.924 1.00 0.00 C ATOM 32 C SER A 3 -11.766 10.653 -3.074 1.00 0.00 C ATOM 33 O SER A 3 -11.059 10.102 -2.230 1.00 0.00 O ATOM 34 CB SER A 3 -13.907 9.513 -3.720 1.00 0.00 C ATOM 35 OG SER A 3 -14.928 8.844 -2.984 1.00 0.00 O ATOM 0 H SER A 3 -13.120 12.612 -3.678 1.00 0.00 H new ATOM 0 HA SER A 3 -13.545 10.524 -1.874 1.00 0.00 H new ATOM 0 HB2 SER A 3 -14.324 9.899 -4.650 1.00 0.00 H new ATOM 0 HB3 SER A 3 -13.129 8.800 -3.991 1.00 0.00 H new ATOM 0 HG SER A 3 -15.619 9.488 -2.723 1.00 0.00 H new HETATM 40 N DPN A 4 -11.304 11.268 -4.153 1.00 0.00 N HETATM 41 CA DPN A 4 -9.879 11.336 -4.423 1.00 0.00 C HETATM 42 C DPN A 4 -9.131 11.997 -3.263 1.00 0.00 C HETATM 43 O DPN A 4 -7.958 11.709 -3.032 1.00 0.00 O HETATM 44 CB DPN A 4 -9.384 9.898 -4.580 1.00 0.00 C HETATM 45 CG DPN A 4 -9.433 9.375 -6.018 1.00 0.00 C HETATM 46 CD1 DPN A 4 -8.312 8.861 -6.593 1.00 0.00 C HETATM 47 CD2 DPN A 4 -10.595 9.425 -6.720 1.00 0.00 C HETATM 48 CE1 DPN A 4 -8.358 8.377 -7.927 1.00 0.00 C HETATM 49 CE2 DPN A 4 -10.642 8.941 -8.054 1.00 0.00 C HETATM 50 CZ DPN A 4 -9.522 8.426 -8.629 1.00 0.00 C HETATM 0 HZ DPN A 4 -9.557 8.053 -9.652 1.00 0.00 H new HETATM 0 HE2 DPN A 4 -11.575 8.982 -8.617 1.00 0.00 H new HETATM 0 HE1 DPN A 4 -7.460 7.966 -8.389 1.00 0.00 H new HETATM 0 HD2 DPN A 4 -11.492 9.837 -6.259 1.00 0.00 H new HETATM 0 HD1 DPN A 4 -7.380 8.821 -6.030 1.00 0.00 H new HETATM 0 HB3 DPN A 4 -8.358 9.836 -4.217 1.00 0.00 H new HETATM 0 HB2 DPN A 4 -9.986 9.246 -3.947 1.00 0.00 H new HETATM 0 HA DPN A 4 -9.699 11.928 -5.320 1.00 0.00 H new ATOM 60 N HIS A 5 -9.841 12.871 -2.565 1.00 0.00 N ATOM 61 CA HIS A 5 -9.260 13.575 -1.435 1.00 0.00 C ATOM 62 C HIS A 5 -9.208 12.643 -0.222 1.00 0.00 C ATOM 63 O HIS A 5 -8.251 12.679 0.551 1.00 0.00 O ATOM 64 CB HIS A 5 -10.020 14.872 -1.153 1.00 0.00 C ATOM 65 CG HIS A 5 -11.289 14.680 -0.357 1.00 0.00 C ATOM 66 ND1 HIS A 5 -12.321 13.858 -0.777 1.00 0.00 N ATOM 67 CD2 HIS A 5 -11.681 15.209 0.839 1.00 0.00 C ATOM 68 CE1 HIS A 5 -13.285 13.900 0.131 1.00 0.00 C ATOM 69 NE2 HIS A 5 -12.886 14.739 1.131 1.00 0.00 N ATOM 0 H HIS A 5 -10.814 13.108 -2.760 1.00 0.00 H new ATOM 0 HA HIS A 5 -8.236 13.866 -1.671 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -9.364 15.555 -0.613 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -10.267 15.350 -2.101 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -11.107 15.894 1.445 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -14.222 13.364 0.088 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -13.426 14.967 1.966 1.00 0.00 H new HETATM 77 N 2ML A 6 -10.247 11.832 -0.094 1.00 0.00 N HETATM 78 CA 2ML A 6 -10.330 10.892 1.012 1.00 0.00 C HETATM 79 CB1 2ML A 6 -11.780 10.455 1.235 1.00 0.00 C HETATM 80 CB2 2ML A 6 -9.876 11.632 2.282 1.00 0.00 C HETATM 81 CG 2ML A 6 -12.191 9.135 0.582 1.00 0.00 C HETATM 82 CD1 2ML A 6 -11.737 7.941 1.423 1.00 0.00 C HETATM 83 CD2 2ML A 6 -13.697 9.104 0.308 1.00 0.00 C HETATM 84 C 2ML A 6 -9.370 9.727 0.760 1.00 0.00 C HETATM 85 O 2ML A 6 -9.237 8.838 1.598 1.00 0.00 O HETATM 0 HD23 2ML A 6 -14.240 9.213 1.247 1.00 0.00 H new HETATM 0 HD22 2ML A 6 -13.962 9.922 -0.362 1.00 0.00 H new HETATM 0 HD21 2ML A 6 -13.963 8.154 -0.157 1.00 0.00 H new HETATM 0 HD13 2ML A 6 -10.652 7.958 1.523 1.00 0.00 H new HETATM 0 HD12 2ML A 6 -12.193 7.998 2.411 1.00 0.00 H new HETATM 0 HD11 2ML A 6 -12.042 7.015 0.935 1.00 0.00 H new HETATM 0 HB23 2ML A 6 -8.851 11.980 2.154 1.00 0.00 H new HETATM 0 HB22 2ML A 6 -10.529 12.486 2.458 1.00 0.00 H new HETATM 0 HB21 2ML A 6 -9.926 10.955 3.135 1.00 0.00 H new HETATM 0 HB12 2ML A 6 -11.954 10.376 2.308 1.00 0.00 H new HETATM 0 HB11 2ML A 6 -12.437 11.241 0.863 1.00 0.00 H new HETATM 0 HG 2ML A 6 -11.686 9.060 -0.381 1.00 0.00 H new HETATM 0 H2 2ML A 6 -11.092 12.106 -0.595 1.00 0.00 H new ATOM 99 N LEU A 7 -8.726 9.772 -0.396 1.00 0.00 N ATOM 100 CA LEU A 7 -7.782 8.732 -0.768 1.00 0.00 C ATOM 101 C LEU A 7 -6.438 9.372 -1.123 1.00 0.00 C ATOM 102 O LEU A 7 -5.504 8.679 -1.525 1.00 0.00 O ATOM 103 CB LEU A 7 -8.360 7.858 -1.883 1.00 0.00 C ATOM 104 CG LEU A 7 -9.650 7.106 -1.546 1.00 0.00 C ATOM 105 CD1 LEU A 7 -10.448 6.792 -2.813 1.00 0.00 C ATOM 106 CD2 LEU A 7 -9.354 5.849 -0.727 1.00 0.00 C ATOM 0 H LEU A 7 -8.839 10.513 -1.088 1.00 0.00 H new ATOM 0 HA LEU A 7 -7.604 8.061 0.072 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -8.547 8.489 -2.752 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -7.604 7.129 -2.175 1.00 0.00 H new ATOM 0 HG LEU A 7 -10.271 7.753 -0.927 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -11.360 6.258 -2.546 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -10.708 7.722 -3.319 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -9.846 6.173 -3.478 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -10.288 5.334 -0.501 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -8.703 5.187 -1.299 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -8.860 6.129 0.203 1.00 0.00 H new ATOM 117 N ARG A 8 -6.384 10.685 -0.960 1.00 0.00 N ATOM 118 CA ARG A 8 -5.169 11.426 -1.258 1.00 0.00 C ATOM 119 C ARG A 8 -4.285 11.519 -0.013 1.00 0.00 C ATOM 120 O ARG A 8 -3.168 11.005 0.000 1.00 0.00 O ATOM 121 CB ARG A 8 -5.492 12.837 -1.753 1.00 0.00 C ATOM 122 CG ARG A 8 -5.642 12.864 -3.276 1.00 0.00 C ATOM 123 CD ARG A 8 -4.407 13.478 -3.937 1.00 0.00 C ATOM 124 NE ARG A 8 -4.386 14.940 -3.710 1.00 0.00 N ATOM 125 CZ ARG A 8 -3.494 15.773 -4.262 1.00 0.00 C ATOM 126 NH1 ARG A 8 -2.544 15.294 -5.077 1.00 0.00 N ATOM 127 NH2 ARG A 8 -3.550 17.086 -3.999 1.00 0.00 N ATOM 0 H ARG A 8 -7.161 11.255 -0.626 1.00 0.00 H new ATOM 0 HA ARG A 8 -4.638 10.890 -2.045 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -6.413 13.188 -1.287 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -4.701 13.522 -1.450 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -5.792 11.851 -3.648 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -6.528 13.438 -3.548 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -3.503 13.025 -3.529 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -4.414 13.268 -5.007 1.00 0.00 H new ATOM 0 HE ARG A 8 -5.095 15.338 -3.095 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -2.500 14.295 -5.277 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -1.865 15.929 -5.497 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -4.272 17.451 -3.378 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -2.870 17.720 -4.420 1.00 0.00 H new ATOM 138 N LYS A 9 -4.820 12.178 1.005 1.00 0.00 N ATOM 139 CA LYS A 9 -4.093 12.345 2.252 1.00 0.00 C ATOM 140 C LYS A 9 -3.364 11.045 2.591 1.00 0.00 C ATOM 141 O LYS A 9 -2.190 11.064 2.956 1.00 0.00 O ATOM 142 CB LYS A 9 -5.033 12.830 3.358 1.00 0.00 C ATOM 143 CG LYS A 9 -4.340 13.857 4.256 1.00 0.00 C ATOM 144 CD LYS A 9 -4.115 15.174 3.511 1.00 0.00 C ATOM 145 CE LYS A 9 -2.864 15.889 4.025 1.00 0.00 C ATOM 146 NZ LYS A 9 -3.192 17.270 4.444 1.00 0.00 N ATOM 0 H LYS A 9 -5.748 12.602 0.992 1.00 0.00 H new ATOM 0 HA LYS A 9 -3.332 13.119 2.149 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -5.925 13.273 2.914 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -5.363 11.982 3.957 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -4.946 14.036 5.144 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -3.384 13.460 4.597 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -4.014 14.979 2.443 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -4.984 15.820 3.636 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -2.443 15.338 4.866 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -2.103 15.910 3.244 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -2.332 17.741 4.790 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -3.573 17.798 3.633 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -3.902 17.243 5.204 1.00 0.00 H new HETATM 156 N NLE A 10 -4.091 9.945 2.459 1.00 0.00 N HETATM 157 CA NLE A 10 -3.528 8.636 2.746 1.00 0.00 C HETATM 158 C NLE A 10 -2.137 8.490 2.126 1.00 0.00 C HETATM 159 O NLE A 10 -1.169 8.193 2.826 1.00 0.00 O HETATM 160 CB NLE A 10 -4.457 7.539 2.199 1.00 0.00 C HETATM 161 CG NLE A 10 -4.305 6.267 3.052 1.00 0.00 C HETATM 162 CD NLE A 10 -4.889 6.519 4.452 1.00 0.00 C HETATM 163 CE NLE A 10 -5.170 5.171 5.138 1.00 0.00 C HETATM 0 HN2 NLE A 10 -5.018 10.189 2.809 1.00 0.00 H new HETATM 0 HG3 NLE A 10 -4.820 5.433 2.576 1.00 0.00 H new HETATM 0 HG2 NLE A 10 -3.253 5.991 3.129 1.00 0.00 H new HETATM 0 HE3 NLE A 10 -5.884 4.602 4.543 1.00 0.00 H new HETATM 0 HE2 NLE A 10 -4.241 4.608 5.227 1.00 0.00 H new HETATM 0 HE1 NLE A 10 -5.584 5.347 6.131 1.00 0.00 H new HETATM 0 HD3 NLE A 10 -4.191 7.105 5.049 1.00 0.00 H new HETATM 0 HD2 NLE A 10 -5.808 7.099 4.376 1.00 0.00 H new HETATM 0 HB3 NLE A 10 -5.492 7.881 2.218 1.00 0.00 H new HETATM 0 HB2 NLE A 10 -4.211 7.324 1.159 1.00 0.00 H new HETATM 0 HA NLE A 10 -3.435 8.532 3.827 1.00 0.00 H new ATOM 175 N ILE A 11 -2.080 8.706 0.820 1.00 0.00 N ATOM 176 CA ILE A 11 -0.823 8.602 0.098 1.00 0.00 C ATOM 177 C ILE A 11 0.127 9.701 0.577 1.00 0.00 C ATOM 178 O ILE A 11 0.535 9.712 1.737 1.00 0.00 O ATOM 179 CB ILE A 11 -1.069 8.617 -1.411 1.00 0.00 C ATOM 180 CG1 ILE A 11 -2.101 7.559 -1.809 1.00 0.00 C ATOM 181 CG2 ILE A 11 0.242 8.458 -2.182 1.00 0.00 C ATOM 182 CD1 ILE A 11 -3.198 8.164 -2.687 1.00 0.00 C ATOM 0 H ILE A 11 -2.884 8.953 0.243 1.00 0.00 H new ATOM 0 HA ILE A 11 -0.340 7.648 0.309 1.00 0.00 H new ATOM 0 HB ILE A 11 -1.484 9.588 -1.680 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -1.607 6.748 -2.345 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -2.545 7.125 -0.913 1.00 0.00 H new ATOM 0 HG21 ILE A 11 0.038 8.472 -3.253 1.00 0.00 H new ATOM 0 HG22 ILE A 11 0.914 9.278 -1.930 1.00 0.00 H new ATOM 0 HG23 ILE A 11 0.709 7.510 -1.914 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -3.918 7.390 -2.955 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -3.706 8.958 -2.139 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -2.753 8.575 -3.593 1.00 0.00 H new ATOM 193 N GLU A 12 0.452 10.599 -0.341 1.00 0.00 N ATOM 194 CA GLU A 12 1.348 11.700 -0.027 1.00 0.00 C ATOM 195 C GLU A 12 2.315 11.297 1.087 1.00 0.00 C ATOM 196 O GLU A 12 3.358 10.700 0.822 1.00 0.00 O ATOM 197 CB GLU A 12 0.560 12.954 0.359 1.00 0.00 C ATOM 198 CG GLU A 12 -0.081 13.599 -0.872 1.00 0.00 C ATOM 199 CD GLU A 12 -0.038 15.125 -0.775 1.00 0.00 C ATOM 200 OE1 GLU A 12 -0.436 15.638 0.292 1.00 0.00 O ATOM 201 OE2 GLU A 12 0.392 15.745 -1.773 1.00 0.00 O ATOM 0 H GLU A 12 0.111 10.587 -1.302 1.00 0.00 H new ATOM 0 HA GLU A 12 1.930 11.935 -0.918 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -0.213 12.694 1.082 1.00 0.00 H new ATOM 0 HB3 GLU A 12 1.223 13.669 0.845 1.00 0.00 H new ATOM 0 HG2 GLU A 12 0.441 13.273 -1.771 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -1.115 13.266 -0.965 1.00 0.00 H new ATOM 206 N ILE A 13 1.936 11.637 2.310 1.00 0.00 N ATOM 207 CA ILE A 13 2.758 11.318 3.465 1.00 0.00 C ATOM 208 C ILE A 13 3.378 9.932 3.276 1.00 0.00 C ATOM 209 O ILE A 13 4.596 9.803 3.163 1.00 0.00 O ATOM 210 CB ILE A 13 1.947 11.458 4.754 1.00 0.00 C ATOM 211 CG1 ILE A 13 1.738 12.931 5.113 1.00 0.00 C ATOM 212 CG2 ILE A 13 2.595 10.675 5.898 1.00 0.00 C ATOM 213 CD1 ILE A 13 3.051 13.576 5.564 1.00 0.00 C ATOM 0 H ILE A 13 1.070 12.131 2.526 1.00 0.00 H new ATOM 0 HA ILE A 13 3.581 12.027 3.555 1.00 0.00 H new ATOM 0 HB ILE A 13 0.961 11.025 4.586 1.00 0.00 H new ATOM 0 HG12 ILE A 13 1.343 13.467 4.250 1.00 0.00 H new ATOM 0 HG13 ILE A 13 0.996 13.014 5.907 1.00 0.00 H new ATOM 0 HG21 ILE A 13 1.998 10.792 6.803 1.00 0.00 H new ATOM 0 HG22 ILE A 13 2.648 9.619 5.632 1.00 0.00 H new ATOM 0 HG23 ILE A 13 3.601 11.056 6.075 1.00 0.00 H new ATOM 0 HD11 ILE A 13 2.875 14.622 5.813 1.00 0.00 H new ATOM 0 HD12 ILE A 13 3.431 13.053 6.441 1.00 0.00 H new ATOM 0 HD13 ILE A 13 3.783 13.513 4.759 1.00 0.00 H new ATOM 224 N GLU A 14 2.511 8.930 3.247 1.00 0.00 N ATOM 225 CA GLU A 14 2.959 7.558 3.075 1.00 0.00 C ATOM 226 C GLU A 14 4.036 7.484 1.990 1.00 0.00 C ATOM 227 O GLU A 14 5.079 6.864 2.189 1.00 0.00 O ATOM 228 CB GLU A 14 1.784 6.636 2.745 1.00 0.00 C ATOM 229 CG GLU A 14 1.057 6.197 4.018 1.00 0.00 C ATOM 230 CD GLU A 14 0.353 4.855 3.812 1.00 0.00 C ATOM 231 OE1 GLU A 14 0.962 3.990 3.146 1.00 0.00 O ATOM 232 OE2 GLU A 14 -0.779 4.723 4.326 1.00 0.00 O ATOM 0 H GLU A 14 1.501 9.041 3.340 1.00 0.00 H new ATOM 0 HA GLU A 14 3.393 7.217 4.015 1.00 0.00 H new ATOM 0 HB2 GLU A 14 1.088 7.151 2.084 1.00 0.00 H new ATOM 0 HB3 GLU A 14 2.145 5.759 2.207 1.00 0.00 H new ATOM 0 HG2 GLU A 14 1.770 6.116 4.838 1.00 0.00 H new ATOM 0 HG3 GLU A 14 0.327 6.954 4.304 1.00 0.00 H new ATOM 237 N LYS A 15 3.745 8.124 0.868 1.00 0.00 N ATOM 238 CA LYS A 15 4.675 8.139 -0.248 1.00 0.00 C ATOM 239 C LYS A 15 5.954 8.868 0.168 1.00 0.00 C ATOM 240 O LYS A 15 7.045 8.304 0.098 1.00 0.00 O ATOM 241 CB LYS A 15 4.009 8.728 -1.494 1.00 0.00 C ATOM 242 CG LYS A 15 3.889 7.678 -2.600 1.00 0.00 C ATOM 243 CD LYS A 15 3.121 6.449 -2.109 1.00 0.00 C ATOM 244 CE LYS A 15 2.476 5.703 -3.279 1.00 0.00 C ATOM 245 NZ LYS A 15 3.371 4.631 -3.767 1.00 0.00 N ATOM 0 H LYS A 15 2.878 8.636 0.707 1.00 0.00 H new ATOM 0 HA LYS A 15 4.961 7.122 -0.518 1.00 0.00 H new ATOM 0 HB2 LYS A 15 3.019 9.106 -1.237 1.00 0.00 H new ATOM 0 HB3 LYS A 15 4.590 9.576 -1.855 1.00 0.00 H new ATOM 0 HG2 LYS A 15 3.380 8.109 -3.462 1.00 0.00 H new ATOM 0 HG3 LYS A 15 4.883 7.381 -2.933 1.00 0.00 H new ATOM 0 HD2 LYS A 15 3.798 5.781 -1.576 1.00 0.00 H new ATOM 0 HD3 LYS A 15 2.352 6.755 -1.400 1.00 0.00 H new ATOM 0 HE2 LYS A 15 1.524 5.275 -2.965 1.00 0.00 H new ATOM 0 HE3 LYS A 15 2.260 6.401 -4.088 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 2.918 4.135 -4.561 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 4.269 5.047 -4.086 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 3.556 3.956 -2.998 1.00 0.00 H new ATOM 255 N GLN A 16 5.776 10.110 0.593 1.00 0.00 N ATOM 256 CA GLN A 16 6.903 10.923 1.021 1.00 0.00 C ATOM 257 C GLN A 16 7.846 10.101 1.901 1.00 0.00 C ATOM 258 O GLN A 16 9.016 9.923 1.566 1.00 0.00 O ATOM 259 CB GLN A 16 6.426 12.179 1.753 1.00 0.00 C ATOM 260 CG GLN A 16 6.651 13.429 0.899 1.00 0.00 C ATOM 261 CD GLN A 16 5.571 13.561 -0.176 1.00 0.00 C ATOM 262 OE1 GLN A 16 5.564 12.859 -1.174 1.00 0.00 O ATOM 263 NE2 GLN A 16 4.661 14.496 0.083 1.00 0.00 N ATOM 0 H GLN A 16 4.869 10.573 0.650 1.00 0.00 H new ATOM 0 HA GLN A 16 7.451 11.244 0.136 1.00 0.00 H new ATOM 0 HB2 GLN A 16 5.367 12.084 1.994 1.00 0.00 H new ATOM 0 HB3 GLN A 16 6.960 12.279 2.698 1.00 0.00 H new ATOM 0 HG2 GLN A 16 6.646 14.314 1.535 1.00 0.00 H new ATOM 0 HG3 GLN A 16 7.633 13.380 0.429 1.00 0.00 H new ATOM 0 HE21 GLN A 16 4.726 15.048 0.938 1.00 0.00 H new ATOM 0 HE22 GLN A 16 3.898 14.661 -0.573 1.00 0.00 H new ATOM 270 N GLU A 17 7.302 9.620 3.010 1.00 0.00 N ATOM 271 CA GLU A 17 8.080 8.821 3.939 1.00 0.00 C ATOM 272 C GLU A 17 8.551 7.531 3.266 1.00 0.00 C ATOM 273 O GLU A 17 9.743 7.227 3.264 1.00 0.00 O ATOM 274 CB GLU A 17 7.277 8.516 5.206 1.00 0.00 C ATOM 275 CG GLU A 17 7.978 9.072 6.447 1.00 0.00 C ATOM 276 CD GLU A 17 7.376 10.417 6.860 1.00 0.00 C ATOM 277 OE1 GLU A 17 7.124 11.231 5.945 1.00 0.00 O ATOM 278 OE2 GLU A 17 7.182 10.601 8.081 1.00 0.00 O ATOM 0 H GLU A 17 6.331 9.769 3.285 1.00 0.00 H new ATOM 0 HA GLU A 17 8.958 9.395 4.234 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.280 8.949 5.122 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.148 7.438 5.309 1.00 0.00 H new ATOM 0 HG2 GLU A 17 7.888 8.362 7.269 1.00 0.00 H new ATOM 0 HG3 GLU A 17 9.042 9.193 6.245 1.00 0.00 H new ATOM 283 N LYS A 18 7.592 6.806 2.709 1.00 0.00 N ATOM 284 CA LYS A 18 7.894 5.556 2.034 1.00 0.00 C ATOM 285 C LYS A 18 8.613 5.854 0.717 1.00 0.00 C ATOM 286 O LYS A 18 9.309 6.861 0.599 1.00 0.00 O ATOM 287 CB LYS A 18 6.625 4.717 1.867 1.00 0.00 C ATOM 288 CG LYS A 18 5.867 4.600 3.190 1.00 0.00 C ATOM 289 CD LYS A 18 6.287 3.342 3.953 1.00 0.00 C ATOM 290 CE LYS A 18 7.191 3.694 5.136 1.00 0.00 C ATOM 291 NZ LYS A 18 8.424 2.877 5.108 1.00 0.00 N ATOM 0 H LYS A 18 6.604 7.061 2.712 1.00 0.00 H new ATOM 0 HA LYS A 18 8.571 4.951 2.637 1.00 0.00 H new ATOM 0 HB2 LYS A 18 5.981 5.171 1.114 1.00 0.00 H new ATOM 0 HB3 LYS A 18 6.887 3.723 1.505 1.00 0.00 H new ATOM 0 HG2 LYS A 18 6.058 5.482 3.802 1.00 0.00 H new ATOM 0 HG3 LYS A 18 4.794 4.572 2.998 1.00 0.00 H new ATOM 0 HD2 LYS A 18 5.401 2.817 4.311 1.00 0.00 H new ATOM 0 HD3 LYS A 18 6.810 2.662 3.281 1.00 0.00 H new ATOM 0 HE2 LYS A 18 7.448 4.753 5.102 1.00 0.00 H new ATOM 0 HE3 LYS A 18 6.657 3.526 6.071 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 9.026 3.129 5.918 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 8.174 1.869 5.163 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 8.940 3.058 4.224 1.00 0.00 H new ATOM 301 N GLU A 19 8.419 4.959 -0.241 1.00 0.00 N ATOM 302 CA GLU A 19 9.040 5.114 -1.546 1.00 0.00 C ATOM 303 C GLU A 19 10.563 5.028 -1.423 1.00 0.00 C ATOM 304 O GLU A 19 11.162 4.016 -1.782 1.00 0.00 O ATOM 305 CB GLU A 19 8.615 6.429 -2.203 1.00 0.00 C ATOM 306 CG GLU A 19 7.203 6.323 -2.781 1.00 0.00 C ATOM 307 CD GLU A 19 7.034 7.243 -3.991 1.00 0.00 C ATOM 308 OE1 GLU A 19 6.855 8.458 -3.759 1.00 0.00 O ATOM 309 OE2 GLU A 19 7.090 6.711 -5.121 1.00 0.00 O ATOM 0 H GLU A 19 7.841 4.125 -0.140 1.00 0.00 H new ATOM 0 HA GLU A 19 8.701 4.300 -2.187 1.00 0.00 H new ATOM 0 HB2 GLU A 19 8.652 7.234 -1.469 1.00 0.00 H new ATOM 0 HB3 GLU A 19 9.318 6.687 -2.995 1.00 0.00 H new ATOM 0 HG2 GLU A 19 7.002 5.292 -3.073 1.00 0.00 H new ATOM 0 HG3 GLU A 19 6.473 6.585 -2.016 1.00 0.00 H new ATOM 314 N LYS A 20 11.144 6.105 -0.914 1.00 0.00 N ATOM 315 CA LYS A 20 12.585 6.165 -0.738 1.00 0.00 C ATOM 316 C LYS A 20 13.089 4.811 -0.232 1.00 0.00 C ATOM 317 O LYS A 20 13.914 4.170 -0.881 1.00 0.00 O ATOM 318 CB LYS A 20 12.967 7.340 0.165 1.00 0.00 C ATOM 319 CG LYS A 20 12.652 8.675 -0.512 1.00 0.00 C ATOM 320 CD LYS A 20 11.467 9.366 0.164 1.00 0.00 C ATOM 321 CE LYS A 20 11.223 10.752 -0.438 1.00 0.00 C ATOM 322 NZ LYS A 20 11.351 11.799 0.600 1.00 0.00 N ATOM 0 H LYS A 20 10.643 6.943 -0.618 1.00 0.00 H new ATOM 0 HA LYS A 20 13.078 6.354 -1.692 1.00 0.00 H new ATOM 0 HB2 LYS A 20 12.426 7.270 1.108 1.00 0.00 H new ATOM 0 HB3 LYS A 20 14.030 7.290 0.403 1.00 0.00 H new ATOM 0 HG2 LYS A 20 13.527 9.323 -0.471 1.00 0.00 H new ATOM 0 HG3 LYS A 20 12.428 8.509 -1.566 1.00 0.00 H new ATOM 0 HD2 LYS A 20 10.572 8.754 0.051 1.00 0.00 H new ATOM 0 HD3 LYS A 20 11.657 9.459 1.233 1.00 0.00 H new ATOM 0 HE2 LYS A 20 11.938 10.937 -1.240 1.00 0.00 H new ATOM 0 HE3 LYS A 20 10.228 10.792 -0.882 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 11.199 12.734 0.171 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 10.641 11.640 1.343 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 12.303 11.760 1.017 1.00 0.00 H new ATOM 332 N GLN A 21 12.573 4.417 0.923 1.00 0.00 N ATOM 333 CA GLN A 21 12.961 3.152 1.524 1.00 0.00 C ATOM 334 C GLN A 21 12.484 1.985 0.656 1.00 0.00 C ATOM 335 O GLN A 21 13.227 1.029 0.434 1.00 0.00 O ATOM 336 CB GLN A 21 12.418 3.034 2.949 1.00 0.00 C ATOM 337 CG GLN A 21 13.302 3.795 3.938 1.00 0.00 C ATOM 338 CD GLN A 21 12.456 4.492 5.006 1.00 0.00 C ATOM 339 OE1 GLN A 21 12.301 4.016 6.119 1.00 0.00 O ATOM 340 NE2 GLN A 21 11.920 5.641 4.607 1.00 0.00 N ATOM 0 H GLN A 21 11.889 4.952 1.459 1.00 0.00 H new ATOM 0 HA GLN A 21 14.049 3.116 1.581 1.00 0.00 H new ATOM 0 HB2 GLN A 21 11.402 3.426 2.988 1.00 0.00 H new ATOM 0 HB3 GLN A 21 12.366 1.984 3.236 1.00 0.00 H new ATOM 0 HG2 GLN A 21 13.999 3.105 4.414 1.00 0.00 H new ATOM 0 HG3 GLN A 21 13.900 4.533 3.403 1.00 0.00 H new ATOM 0 HE21 GLN A 21 12.090 5.982 3.661 1.00 0.00 H new ATOM 0 HE22 GLN A 21 11.338 6.182 5.247 1.00 0.00 H new ATOM 347 N GLN A 22 11.250 2.101 0.189 1.00 0.00 N ATOM 348 CA GLN A 22 10.666 1.067 -0.648 1.00 0.00 C ATOM 349 C GLN A 22 11.636 0.679 -1.766 1.00 0.00 C ATOM 350 O GLN A 22 12.663 1.330 -1.954 1.00 0.00 O ATOM 351 CB GLN A 22 9.322 1.521 -1.221 1.00 0.00 C ATOM 352 CG GLN A 22 8.214 0.525 -0.873 1.00 0.00 C ATOM 353 CD GLN A 22 7.477 0.949 0.400 1.00 0.00 C ATOM 354 OE1 GLN A 22 6.374 1.469 0.366 1.00 0.00 O ATOM 355 NE2 GLN A 22 8.147 0.697 1.521 1.00 0.00 N ATOM 0 H GLN A 22 10.638 2.896 0.374 1.00 0.00 H new ATOM 0 HA GLN A 22 10.482 0.187 -0.031 1.00 0.00 H new ATOM 0 HB2 GLN A 22 9.068 2.505 -0.827 1.00 0.00 H new ATOM 0 HB3 GLN A 22 9.399 1.621 -2.304 1.00 0.00 H new ATOM 0 HG2 GLN A 22 7.508 0.457 -1.701 1.00 0.00 H new ATOM 0 HG3 GLN A 22 8.642 -0.468 -0.736 1.00 0.00 H new ATOM 0 HE21 GLN A 22 9.067 0.259 1.478 1.00 0.00 H new ATOM 0 HE22 GLN A 22 7.741 0.942 2.424 1.00 0.00 H new ATOM 362 N ALA A 23 11.276 -0.379 -2.477 1.00 0.00 N ATOM 363 CA ALA A 23 12.102 -0.861 -3.571 1.00 0.00 C ATOM 364 C ALA A 23 13.397 -1.448 -3.006 1.00 0.00 C ATOM 365 O ALA A 23 13.616 -2.656 -3.073 1.00 0.00 O ATOM 366 CB ALA A 23 12.360 0.280 -4.557 1.00 0.00 C ATOM 0 H ALA A 23 10.424 -0.916 -2.317 1.00 0.00 H new ATOM 0 HA ALA A 23 11.591 -1.654 -4.117 1.00 0.00 H new ATOM 0 HB1 ALA A 23 12.980 -0.081 -5.378 1.00 0.00 H new ATOM 0 HB2 ALA A 23 11.410 0.642 -4.951 1.00 0.00 H new ATOM 0 HB3 ALA A 23 12.874 1.094 -4.045 1.00 0.00 H new ATOM 372 N GLU A 24 14.222 -0.565 -2.464 1.00 0.00 N ATOM 373 CA GLU A 24 15.490 -0.981 -1.887 1.00 0.00 C ATOM 374 C GLU A 24 15.252 -1.809 -0.623 1.00 0.00 C ATOM 375 O GLU A 24 16.187 -2.388 -0.070 1.00 0.00 O ATOM 376 CB GLU A 24 16.381 0.228 -1.592 1.00 0.00 C ATOM 377 CG GLU A 24 17.783 0.029 -2.170 1.00 0.00 C ATOM 378 CD GLU A 24 17.720 -0.650 -3.539 1.00 0.00 C ATOM 379 OE1 GLU A 24 18.474 -0.277 -4.451 1.00 0.00 O ATOM 0 H GLU A 24 14.038 0.437 -2.412 1.00 0.00 H new ATOM 0 HA GLU A 24 16.010 -1.605 -2.613 1.00 0.00 H new ATOM 0 HB2 GLU A 24 15.933 1.127 -2.016 1.00 0.00 H new ATOM 0 HB3 GLU A 24 16.446 0.382 -0.515 1.00 0.00 H new ATOM 0 HG2 GLU A 24 18.283 0.993 -2.261 1.00 0.00 H new ATOM 0 HG3 GLU A 24 18.379 -0.576 -1.487 1.00 0.00 H new ATOM 386 N ASN A 25 13.996 -1.839 -0.202 1.00 0.00 N ATOM 387 CA ASN A 25 13.624 -2.588 0.987 1.00 0.00 C ATOM 388 C ASN A 25 12.723 -3.758 0.588 1.00 0.00 C ATOM 389 O ASN A 25 12.476 -4.657 1.389 1.00 0.00 O ATOM 390 CB ASN A 25 12.847 -1.709 1.969 1.00 0.00 C ATOM 391 CG ASN A 25 13.725 -1.304 3.156 1.00 0.00 C ATOM 392 OD1 ASN A 25 13.722 -1.926 4.205 1.00 0.00 O ATOM 393 ND2 ASN A 25 14.475 -0.228 2.930 1.00 0.00 N ATOM 0 H ASN A 25 13.224 -1.357 -0.662 1.00 0.00 H new ATOM 0 HA ASN A 25 14.539 -2.942 1.462 1.00 0.00 H new ATOM 0 HB2 ASN A 25 12.487 -0.817 1.457 1.00 0.00 H new ATOM 0 HB3 ASN A 25 11.969 -2.247 2.328 1.00 0.00 H new ATOM 0 HD21 ASN A 25 15.096 0.123 3.659 1.00 0.00 H new ATOM 0 HD22 ASN A 25 14.429 0.246 2.028 1.00 0.00 H new ATOM 399 N ASN A 26 12.259 -3.710 -0.652 1.00 0.00 N ATOM 400 CA ASN A 26 11.393 -4.755 -1.169 1.00 0.00 C ATOM 401 C ASN A 26 12.230 -5.993 -1.494 1.00 0.00 C ATOM 402 O ASN A 26 11.890 -7.102 -1.086 1.00 0.00 O ATOM 403 CB ASN A 26 10.693 -4.306 -2.453 1.00 0.00 C ATOM 404 CG ASN A 26 9.270 -3.824 -2.165 1.00 0.00 C ATOM 405 OD1 ASN A 26 8.339 -4.071 -2.913 1.00 0.00 O ATOM 406 ND2 ASN A 26 9.155 -3.123 -1.040 1.00 0.00 N ATOM 0 H ASN A 26 12.467 -2.963 -1.314 1.00 0.00 H new ATOM 0 HA ASN A 26 10.644 -4.977 -0.409 1.00 0.00 H new ATOM 0 HB2 ASN A 26 11.264 -3.504 -2.921 1.00 0.00 H new ATOM 0 HB3 ASN A 26 10.664 -5.133 -3.163 1.00 0.00 H new ATOM 0 HD21 ASN A 26 8.246 -2.756 -0.758 1.00 0.00 H new ATOM 0 HD22 ASN A 26 9.976 -2.953 -0.459 1.00 0.00 H new ATOM 412 N LYS A 27 13.311 -5.761 -2.226 1.00 0.00 N ATOM 413 CA LYS A 27 14.201 -6.843 -2.611 1.00 0.00 C ATOM 414 C LYS A 27 14.633 -7.612 -1.361 1.00 0.00 C ATOM 415 O LYS A 27 15.010 -8.779 -1.445 1.00 0.00 O ATOM 416 CB LYS A 27 15.371 -6.307 -3.439 1.00 0.00 C ATOM 417 CG LYS A 27 16.388 -5.589 -2.548 1.00 0.00 C ATOM 418 CD LYS A 27 16.437 -4.094 -2.868 1.00 0.00 C ATOM 419 CE LYS A 27 17.695 -3.745 -3.667 1.00 0.00 C ATOM 420 NZ LYS A 27 18.109 -2.350 -3.398 1.00 0.00 N ATOM 0 H LYS A 27 13.590 -4.839 -2.562 1.00 0.00 H new ATOM 0 HA LYS A 27 13.682 -7.551 -3.257 1.00 0.00 H new ATOM 0 HB2 LYS A 27 15.858 -7.130 -3.963 1.00 0.00 H new ATOM 0 HB3 LYS A 27 14.999 -5.620 -4.199 1.00 0.00 H new ATOM 0 HG2 LYS A 27 16.124 -5.732 -1.500 1.00 0.00 H new ATOM 0 HG3 LYS A 27 17.376 -6.028 -2.690 1.00 0.00 H new ATOM 0 HD2 LYS A 27 15.551 -3.811 -3.436 1.00 0.00 H new ATOM 0 HD3 LYS A 27 16.419 -3.519 -1.942 1.00 0.00 H new ATOM 0 HE2 LYS A 27 18.502 -4.428 -3.402 1.00 0.00 H new ATOM 0 HE3 LYS A 27 17.504 -3.875 -4.732 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 18.754 -2.029 -4.148 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 17.269 -1.737 -3.377 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 18.595 -2.303 -2.480 1.00 0.00 H new ATOM 432 N LEU A 28 14.563 -6.924 -0.229 1.00 0.00 N ATOM 433 CA LEU A 28 14.943 -7.528 1.037 1.00 0.00 C ATOM 434 C LEU A 28 13.858 -8.516 1.472 1.00 0.00 C ATOM 435 O LEU A 28 14.161 -9.563 2.041 1.00 0.00 O ATOM 436 CB LEU A 28 15.242 -6.446 2.077 1.00 0.00 C ATOM 437 CG LEU A 28 15.996 -5.216 1.568 1.00 0.00 C ATOM 438 CD1 LEU A 28 16.234 -4.212 2.698 1.00 0.00 C ATOM 439 CD2 LEU A 28 17.300 -5.620 0.877 1.00 0.00 C ATOM 0 H LEU A 28 14.249 -5.956 -0.163 1.00 0.00 H new ATOM 0 HA LEU A 28 15.866 -8.097 0.927 1.00 0.00 H new ATOM 0 HB2 LEU A 28 14.298 -6.115 2.510 1.00 0.00 H new ATOM 0 HB3 LEU A 28 15.822 -6.895 2.883 1.00 0.00 H new ATOM 0 HG LEU A 28 15.376 -4.720 0.822 1.00 0.00 H new ATOM 0 HD11 LEU A 28 16.772 -3.347 2.309 1.00 0.00 H new ATOM 0 HD12 LEU A 28 15.276 -3.890 3.106 1.00 0.00 H new ATOM 0 HD13 LEU A 28 16.824 -4.683 3.484 1.00 0.00 H new ATOM 0 HD21 LEU A 28 17.817 -4.727 0.524 1.00 0.00 H new ATOM 0 HD22 LEU A 28 17.937 -6.152 1.584 1.00 0.00 H new ATOM 0 HD23 LEU A 28 17.077 -6.269 0.030 1.00 0.00 H new ATOM 450 N LEU A 29 12.618 -8.147 1.186 1.00 0.00 N ATOM 451 CA LEU A 29 11.488 -8.988 1.541 1.00 0.00 C ATOM 452 C LEU A 29 11.362 -10.122 0.522 1.00 0.00 C ATOM 453 O LEU A 29 11.050 -11.256 0.884 1.00 0.00 O ATOM 454 CB LEU A 29 10.218 -8.147 1.683 1.00 0.00 C ATOM 455 CG LEU A 29 9.276 -8.144 0.478 1.00 0.00 C ATOM 456 CD1 LEU A 29 8.537 -9.478 0.355 1.00 0.00 C ATOM 457 CD2 LEU A 29 8.311 -6.958 0.538 1.00 0.00 C ATOM 0 H LEU A 29 12.371 -7.278 0.713 1.00 0.00 H new ATOM 0 HA LEU A 29 11.648 -9.450 2.515 1.00 0.00 H new ATOM 0 HB2 LEU A 29 9.664 -8.505 2.551 1.00 0.00 H new ATOM 0 HB3 LEU A 29 10.509 -7.118 1.894 1.00 0.00 H new ATOM 0 HG LEU A 29 9.877 -8.025 -0.423 1.00 0.00 H new ATOM 0 HD11 LEU A 29 7.874 -9.448 -0.510 1.00 0.00 H new ATOM 0 HD12 LEU A 29 9.260 -10.284 0.231 1.00 0.00 H new ATOM 0 HD13 LEU A 29 7.950 -9.653 1.256 1.00 0.00 H new ATOM 0 HD21 LEU A 29 7.653 -6.980 -0.331 1.00 0.00 H new ATOM 0 HD22 LEU A 29 7.714 -7.021 1.448 1.00 0.00 H new ATOM 0 HD23 LEU A 29 8.878 -6.027 0.540 1.00 0.00 H new ATOM 468 N LEU A 30 11.613 -9.779 -0.734 1.00 0.00 N ATOM 469 CA LEU A 30 11.533 -10.754 -1.808 1.00 0.00 C ATOM 470 C LEU A 30 12.550 -11.868 -1.557 1.00 0.00 C ATOM 471 O LEU A 30 12.254 -13.043 -1.768 1.00 0.00 O ATOM 472 CB LEU A 30 11.693 -10.069 -3.166 1.00 0.00 C ATOM 473 CG LEU A 30 10.454 -10.061 -4.064 1.00 0.00 C ATOM 474 CD1 LEU A 30 9.951 -8.633 -4.292 1.00 0.00 C ATOM 475 CD2 LEU A 30 10.726 -10.789 -5.382 1.00 0.00 C ATOM 0 H LEU A 30 11.872 -8.838 -1.031 1.00 0.00 H new ATOM 0 HA LEU A 30 10.548 -11.220 -1.826 1.00 0.00 H new ATOM 0 HB2 LEU A 30 12.001 -9.037 -2.996 1.00 0.00 H new ATOM 0 HB3 LEU A 30 12.504 -10.559 -3.704 1.00 0.00 H new ATOM 0 HG LEU A 30 9.660 -10.605 -3.553 1.00 0.00 H new ATOM 0 HD11 LEU A 30 9.070 -8.656 -4.933 1.00 0.00 H new ATOM 0 HD12 LEU A 30 9.691 -8.181 -3.334 1.00 0.00 H new ATOM 0 HD13 LEU A 30 10.733 -8.044 -4.771 1.00 0.00 H new ATOM 0 HD21 LEU A 30 9.829 -10.768 -6.001 1.00 0.00 H new ATOM 0 HD22 LEU A 30 11.542 -10.295 -5.909 1.00 0.00 H new ATOM 0 HD23 LEU A 30 11.001 -11.823 -5.176 1.00 0.00 H new ATOM 486 N ASP A 31 13.728 -11.460 -1.109 1.00 0.00 N ATOM 487 CA ASP A 31 14.791 -12.409 -0.828 1.00 0.00 C ATOM 488 C ASP A 31 14.224 -13.580 -0.022 1.00 0.00 C ATOM 489 O ASP A 31 14.315 -14.731 -0.447 1.00 0.00 O ATOM 490 CB ASP A 31 15.903 -11.761 0.001 1.00 0.00 C ATOM 491 CG ASP A 31 17.192 -12.579 0.105 1.00 0.00 C ATOM 492 OD1 ASP A 31 17.704 -12.969 -0.967 1.00 0.00 O ATOM 493 OD2 ASP A 31 17.636 -12.794 1.252 1.00 0.00 O ATOM 0 H ASP A 31 13.970 -10.485 -0.934 1.00 0.00 H new ATOM 0 HA ASP A 31 15.200 -12.748 -1.780 1.00 0.00 H new ATOM 0 HB2 ASP A 31 16.141 -10.790 -0.433 1.00 0.00 H new ATOM 0 HB3 ASP A 31 15.525 -11.576 1.007 1.00 0.00 H new HETATM 497 N 2ML A 32 13.650 -13.246 1.124 1.00 0.00 N HETATM 498 CA 2ML A 32 13.068 -14.255 1.991 1.00 0.00 C HETATM 499 CB1 2ML A 32 12.511 -13.613 3.263 1.00 0.00 C HETATM 500 CB2 2ML A 32 14.200 -15.206 2.420 1.00 0.00 C HETATM 501 CG 2ML A 32 13.475 -12.713 4.038 1.00 0.00 C HETATM 502 CD1 2ML A 32 12.776 -11.438 4.513 1.00 0.00 C HETATM 503 CD2 2ML A 32 14.125 -13.475 5.195 1.00 0.00 C HETATM 504 C 2ML A 32 12.031 -15.061 1.206 1.00 0.00 C HETATM 505 O 2ML A 32 12.128 -16.284 1.116 1.00 0.00 O HETATM 0 HD23 2ML A 32 13.352 -13.829 5.877 1.00 0.00 H new HETATM 0 HD22 2ML A 32 14.681 -14.327 4.803 1.00 0.00 H new HETATM 0 HD21 2ML A 32 14.806 -12.813 5.730 1.00 0.00 H new HETATM 0 HD13 2ML A 32 12.401 -10.886 3.651 1.00 0.00 H new HETATM 0 HD12 2ML A 32 11.944 -11.701 5.166 1.00 0.00 H new HETATM 0 HD11 2ML A 32 13.485 -10.817 5.061 1.00 0.00 H new HETATM 0 HB23 2ML A 32 14.639 -15.670 1.537 1.00 0.00 H new HETATM 0 HB22 2ML A 32 14.966 -14.643 2.953 1.00 0.00 H new HETATM 0 HB21 2ML A 32 13.797 -15.979 3.074 1.00 0.00 H new HETATM 0 HB12 2ML A 32 11.633 -13.025 2.995 1.00 0.00 H new HETATM 0 HB11 2ML A 32 12.172 -14.407 3.929 1.00 0.00 H new HETATM 0 HG 2ML A 32 14.274 -12.408 3.362 1.00 0.00 H new HETATM 0 H2 2ML A 32 13.644 -12.266 1.406 1.00 0.00 H new ATOM 519 N ILE A 33 11.062 -14.343 0.656 1.00 0.00 N ATOM 520 CA ILE A 33 10.009 -14.976 -0.120 1.00 0.00 C ATOM 521 C ILE A 33 10.637 -15.863 -1.196 1.00 0.00 C ATOM 522 O ILE A 33 10.677 -17.085 -1.054 1.00 0.00 O ATOM 523 CB ILE A 33 9.046 -13.924 -0.674 1.00 0.00 C ATOM 524 CG1 ILE A 33 8.340 -13.176 0.459 1.00 0.00 C ATOM 525 CG2 ILE A 33 8.052 -14.553 -1.653 1.00 0.00 C ATOM 526 CD1 ILE A 33 7.747 -14.153 1.476 1.00 0.00 C ATOM 0 H ILE A 33 10.984 -13.329 0.733 1.00 0.00 H new ATOM 0 HA ILE A 33 9.405 -15.624 0.515 1.00 0.00 H new ATOM 0 HB ILE A 33 9.626 -13.189 -1.232 1.00 0.00 H new ATOM 0 HG12 ILE A 33 9.047 -12.512 0.957 1.00 0.00 H new ATOM 0 HG13 ILE A 33 7.549 -12.549 0.048 1.00 0.00 H new ATOM 0 HG21 ILE A 33 7.379 -13.784 -2.032 1.00 0.00 H new ATOM 0 HG22 ILE A 33 8.595 -15.002 -2.485 1.00 0.00 H new ATOM 0 HG23 ILE A 33 7.473 -15.321 -1.140 1.00 0.00 H new ATOM 0 HD11 ILE A 33 7.251 -13.595 2.270 1.00 0.00 H new ATOM 0 HD12 ILE A 33 7.023 -14.799 0.980 1.00 0.00 H new ATOM 0 HD13 ILE A 33 8.544 -14.762 1.903 1.00 0.00 H new HETATM 537 N NH2 A 34 11.112 -15.215 -2.248 1.00 0.00 N TER 540 NH2 A 34