USER MOD reduce.3.24.130724 H: found=0, std=0, add=305, rem=0, adj=2 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 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 Set 1.1: A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 22 GLN : amide:sc= -2.23 K(o=-2.2,f=-6.6!) USER MOD Single : A 1 ASP N :NH3+ -161:sc= -6.18! (180deg=-6.83!) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 HIS : no HD1:sc= -0.0506 K(o=-0.051,f=-0.66) 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= -6.06! C(o=-6.1!,f=-6.7!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 GLN : amide:sc= -0.0161 X(o=-0.016,f=0) USER MOD Single : A 25 ASN : amide:sc= -0.0126 X(o=-0.013,f=-0.0058) USER MOD Single : A 26 ASN : amide:sc= -0.251 X(o=-0.25,f=-0.0034) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= -25.6! (180deg=-25.6!) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -12.472 14.965 -3.099 1.00 0.00 N ATOM 2 CA ASP A 1 -13.524 15.943 -3.321 1.00 0.00 C ATOM 3 C ASP A 1 -14.815 15.219 -3.706 1.00 0.00 C ATOM 4 O ASP A 1 -15.908 15.673 -3.372 1.00 0.00 O ATOM 5 CB ASP A 1 -13.157 16.895 -4.463 1.00 0.00 C ATOM 6 CG ASP A 1 -12.929 18.349 -4.044 1.00 0.00 C ATOM 7 OD1 ASP A 1 -12.321 18.541 -2.970 1.00 0.00 O ATOM 8 OD2 ASP A 1 -13.370 19.235 -4.807 1.00 0.00 O ATOM 0 H1 ASP A 1 -11.709 15.397 -2.540 1.00 0.00 H new ATOM 0 H2 ASP A 1 -12.860 14.149 -2.583 1.00 0.00 H new ATOM 0 H3 ASP A 1 -12.094 14.648 -4.015 1.00 0.00 H new ATOM 0 HA ASP A 1 -13.654 16.514 -2.402 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -12.253 16.526 -4.947 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -13.952 16.868 -5.208 1.00 0.00 H new ATOM 12 N LEU A 2 -14.647 14.104 -4.402 1.00 0.00 N ATOM 13 CA LEU A 2 -15.785 13.313 -4.835 1.00 0.00 C ATOM 14 C LEU A 2 -15.388 11.836 -4.880 1.00 0.00 C ATOM 15 O LEU A 2 -15.376 11.225 -5.947 1.00 0.00 O ATOM 16 CB LEU A 2 -16.333 13.843 -6.162 1.00 0.00 C ATOM 17 CG LEU A 2 -15.322 13.962 -7.305 1.00 0.00 C ATOM 18 CD1 LEU A 2 -15.443 12.781 -8.270 1.00 0.00 C ATOM 19 CD2 LEU A 2 -15.462 15.306 -8.023 1.00 0.00 C ATOM 0 H LEU A 2 -13.739 13.730 -4.677 1.00 0.00 H new ATOM 0 HA LEU A 2 -16.603 13.402 -4.120 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -17.142 13.188 -6.486 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -16.770 14.826 -5.985 1.00 0.00 H new ATOM 0 HG LEU A 2 -14.319 13.927 -6.879 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -14.713 12.891 -9.072 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -15.255 11.851 -7.733 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -16.447 12.758 -8.693 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -14.732 15.365 -8.831 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -16.467 15.395 -8.435 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -15.286 16.116 -7.316 1.00 0.00 H new ATOM 30 N SER A 3 -15.072 11.306 -3.708 1.00 0.00 N ATOM 31 CA SER A 3 -14.675 9.913 -3.599 1.00 0.00 C ATOM 32 C SER A 3 -13.337 9.694 -4.309 1.00 0.00 C ATOM 33 O SER A 3 -13.234 8.850 -5.200 1.00 0.00 O ATOM 34 CB SER A 3 -15.744 8.988 -4.184 1.00 0.00 C ATOM 35 OG SER A 3 -16.606 8.465 -3.178 1.00 0.00 O ATOM 0 H SER A 3 -15.083 11.817 -2.825 1.00 0.00 H new ATOM 0 HA SER A 3 -14.563 9.671 -2.542 1.00 0.00 H new ATOM 0 HB2 SER A 3 -16.335 9.536 -4.919 1.00 0.00 H new ATOM 0 HB3 SER A 3 -15.262 8.165 -4.712 1.00 0.00 H new ATOM 0 HG SER A 3 -17.275 7.881 -3.592 1.00 0.00 H new HETATM 40 N DPN A 4 -12.346 10.466 -3.888 1.00 0.00 N HETATM 41 CA DPN A 4 -11.019 10.367 -4.474 1.00 0.00 C HETATM 42 C DPN A 4 -9.979 11.059 -3.592 1.00 0.00 C HETATM 43 O DPN A 4 -8.877 10.546 -3.405 1.00 0.00 O HETATM 44 CB DPN A 4 -10.682 8.877 -4.566 1.00 0.00 C HETATM 45 CG DPN A 4 -10.821 8.294 -5.973 1.00 0.00 C HETATM 46 CD1 DPN A 4 -11.493 7.127 -6.163 1.00 0.00 C HETATM 47 CD2 DPN A 4 -10.272 8.943 -7.036 1.00 0.00 C HETATM 48 CE1 DPN A 4 -11.622 6.585 -7.469 1.00 0.00 C HETATM 49 CE2 DPN A 4 -10.401 8.402 -8.342 1.00 0.00 C HETATM 50 CZ DPN A 4 -11.074 7.235 -8.531 1.00 0.00 C HETATM 0 HZ DPN A 4 -11.174 6.820 -9.534 1.00 0.00 H new HETATM 0 HE2 DPN A 4 -9.961 8.922 -9.193 1.00 0.00 H new HETATM 0 HE1 DPN A 4 -12.160 5.649 -7.621 1.00 0.00 H new HETATM 0 HD2 DPN A 4 -9.733 9.878 -6.884 1.00 0.00 H new HETATM 0 HD1 DPN A 4 -11.933 6.607 -5.312 1.00 0.00 H new HETATM 0 HB3 DPN A 4 -9.660 8.724 -4.220 1.00 0.00 H new HETATM 0 HB2 DPN A 4 -11.334 8.325 -3.889 1.00 0.00 H new HETATM 0 HA DPN A 4 -11.006 10.849 -5.452 1.00 0.00 H new HETATM 0 H DPN A 4 -12.477 10.952 -3.001 1.00 0.00 H new ATOM 60 N HIS A 5 -10.365 12.215 -3.072 1.00 0.00 N ATOM 61 CA HIS A 5 -9.479 12.985 -2.215 1.00 0.00 C ATOM 62 C HIS A 5 -9.380 12.311 -0.844 1.00 0.00 C ATOM 63 O HIS A 5 -8.472 12.605 -0.068 1.00 0.00 O ATOM 64 CB HIS A 5 -9.936 14.441 -2.128 1.00 0.00 C ATOM 65 CG HIS A 5 -8.915 15.370 -1.517 1.00 0.00 C ATOM 66 ND1 HIS A 5 -7.573 15.336 -1.856 1.00 0.00 N ATOM 67 CD2 HIS A 5 -9.052 16.359 -0.587 1.00 0.00 C ATOM 68 CE1 HIS A 5 -6.941 16.265 -1.155 1.00 0.00 C ATOM 69 NE2 HIS A 5 -7.859 16.899 -0.369 1.00 0.00 N ATOM 0 H HIS A 5 -11.280 12.637 -3.228 1.00 0.00 H new ATOM 0 HA HIS A 5 -8.478 13.006 -2.645 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -10.180 14.795 -3.130 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -10.853 14.489 -1.541 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -9.975 16.653 -0.109 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -5.884 16.483 -1.198 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -7.661 17.662 0.279 1.00 0.00 H new HETATM 77 N 2ML A 6 -10.328 11.421 -0.588 1.00 0.00 N HETATM 78 CA 2ML A 6 -10.358 10.704 0.676 1.00 0.00 C HETATM 79 CB1 2ML A 6 -11.747 10.111 0.923 1.00 0.00 C HETATM 80 CB2 2ML A 6 -10.096 11.727 1.794 1.00 0.00 C HETATM 81 CG 2ML A 6 -12.934 11.016 0.583 1.00 0.00 C HETATM 82 CD1 2ML A 6 -14.084 10.210 -0.021 1.00 0.00 C HETATM 83 CD2 2ML A 6 -13.377 11.819 1.808 1.00 0.00 C HETATM 84 C 2ML A 6 -9.234 9.666 0.696 1.00 0.00 C HETATM 85 O 2ML A 6 -8.904 9.125 1.751 1.00 0.00 O HETATM 0 HD23 2ML A 6 -13.674 11.135 2.603 1.00 0.00 H new HETATM 0 HD22 2ML A 6 -12.551 12.440 2.154 1.00 0.00 H new HETATM 0 HD21 2ML A 6 -14.222 12.454 1.541 1.00 0.00 H new HETATM 0 HD13 2ML A 6 -13.745 9.721 -0.934 1.00 0.00 H new HETATM 0 HD12 2ML A 6 -14.414 9.456 0.693 1.00 0.00 H new HETATM 0 HD11 2ML A 6 -14.914 10.878 -0.253 1.00 0.00 H new HETATM 0 HB23 2ML A 6 -9.121 12.190 1.642 1.00 0.00 H new HETATM 0 HB22 2ML A 6 -10.870 12.495 1.773 1.00 0.00 H new HETATM 0 HB21 2ML A 6 -10.111 11.222 2.760 1.00 0.00 H new HETATM 0 HB12 2ML A 6 -11.837 9.194 0.341 1.00 0.00 H new HETATM 0 HB11 2ML A 6 -11.819 9.831 1.974 1.00 0.00 H new HETATM 0 HG 2ML A 6 -12.613 11.732 -0.174 1.00 0.00 H new HETATM 0 H2 2ML A 6 -11.167 11.470 -1.167 1.00 0.00 H new ATOM 99 N LEU A 7 -8.679 9.418 -0.481 1.00 0.00 N ATOM 100 CA LEU A 7 -7.600 8.454 -0.611 1.00 0.00 C ATOM 101 C LEU A 7 -6.421 9.109 -1.334 1.00 0.00 C ATOM 102 O LEU A 7 -5.655 8.434 -2.018 1.00 0.00 O ATOM 103 CB LEU A 7 -8.100 7.176 -1.285 1.00 0.00 C ATOM 104 CG LEU A 7 -9.467 6.665 -0.822 1.00 0.00 C ATOM 105 CD1 LEU A 7 -9.896 5.438 -1.630 1.00 0.00 C ATOM 106 CD2 LEU A 7 -9.468 6.389 0.683 1.00 0.00 C ATOM 0 H LEU A 7 -8.956 9.868 -1.353 1.00 0.00 H new ATOM 0 HA LEU A 7 -7.243 8.149 0.372 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -8.144 7.349 -2.360 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -7.364 6.389 -1.118 1.00 0.00 H new ATOM 0 HG LEU A 7 -10.204 7.446 -1.007 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -10.870 5.095 -1.281 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -9.961 5.702 -2.686 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -9.163 4.642 -1.499 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -10.451 6.027 0.986 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -8.716 5.635 0.915 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -9.238 7.308 1.222 1.00 0.00 H new ATOM 117 N ARG A 8 -6.313 10.418 -1.158 1.00 0.00 N ATOM 118 CA ARG A 8 -5.242 11.173 -1.785 1.00 0.00 C ATOM 119 C ARG A 8 -4.306 11.751 -0.721 1.00 0.00 C ATOM 120 O ARG A 8 -3.102 11.870 -0.946 1.00 0.00 O ATOM 121 CB ARG A 8 -5.797 12.312 -2.641 1.00 0.00 C ATOM 122 CG ARG A 8 -6.338 11.785 -3.972 1.00 0.00 C ATOM 123 CD ARG A 8 -5.510 12.310 -5.147 1.00 0.00 C ATOM 124 NE ARG A 8 -5.280 11.226 -6.127 1.00 0.00 N ATOM 125 CZ ARG A 8 -4.952 11.431 -7.410 1.00 0.00 C ATOM 126 NH1 ARG A 8 -4.815 12.680 -7.875 1.00 0.00 N ATOM 127 NH2 ARG A 8 -4.763 10.387 -8.228 1.00 0.00 N ATOM 0 H ARG A 8 -6.951 10.975 -0.589 1.00 0.00 H new ATOM 0 HA ARG A 8 -4.688 10.489 -2.428 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -6.592 12.825 -2.099 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -5.013 13.046 -2.828 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -6.322 10.695 -3.969 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -7.378 12.088 -4.091 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -6.029 13.141 -5.626 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -4.556 12.695 -4.787 1.00 0.00 H new ATOM 0 HE ARG A 8 -5.377 10.263 -5.806 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -4.960 13.475 -7.252 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -4.565 12.836 -8.852 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -4.869 9.436 -7.874 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -4.513 10.543 -9.205 1.00 0.00 H new ATOM 138 N LYS A 9 -4.896 12.096 0.414 1.00 0.00 N ATOM 139 CA LYS A 9 -4.131 12.660 1.513 1.00 0.00 C ATOM 140 C LYS A 9 -3.349 11.544 2.210 1.00 0.00 C ATOM 141 O LYS A 9 -2.228 11.758 2.665 1.00 0.00 O ATOM 142 CB LYS A 9 -5.044 13.450 2.452 1.00 0.00 C ATOM 143 CG LYS A 9 -4.576 13.328 3.903 1.00 0.00 C ATOM 144 CD LYS A 9 -5.251 12.143 4.599 1.00 0.00 C ATOM 145 CE LYS A 9 -4.521 11.779 5.893 1.00 0.00 C ATOM 146 NZ LYS A 9 -5.134 12.476 7.047 1.00 0.00 N ATOM 0 H LYS A 9 -5.895 11.996 0.596 1.00 0.00 H new ATOM 0 HA LYS A 9 -3.400 13.377 1.140 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -5.055 14.499 2.157 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -6.067 13.083 2.364 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -3.494 13.202 3.930 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -4.804 14.248 4.441 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -6.289 12.390 4.820 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -5.263 11.283 3.930 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -4.560 10.701 6.049 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -3.469 12.051 5.813 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -4.627 12.218 7.918 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -5.074 13.504 6.903 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -6.132 12.196 7.132 1.00 0.00 H new HETATM 156 N NLE A 10 -3.975 10.378 2.272 1.00 0.00 N HETATM 157 CA NLE A 10 -3.352 9.228 2.906 1.00 0.00 C HETATM 158 C NLE A 10 -1.991 8.924 2.276 1.00 0.00 C HETATM 159 O NLE A 10 -0.986 8.832 2.978 1.00 0.00 O HETATM 160 CB NLE A 10 -4.270 8.000 2.771 1.00 0.00 C HETATM 161 CG NLE A 10 -4.178 7.151 4.050 1.00 0.00 C HETATM 162 CD NLE A 10 -4.690 7.971 5.247 1.00 0.00 C HETATM 163 CE NLE A 10 -5.223 7.017 6.330 1.00 0.00 C HETATM 0 HG3 NLE A 10 -4.769 6.242 3.939 1.00 0.00 H new HETATM 0 HG2 NLE A 10 -3.147 6.842 4.221 1.00 0.00 H new HETATM 0 HE3 NLE A 10 -6.040 6.422 5.921 1.00 0.00 H new HETATM 0 HE2 NLE A 10 -4.421 6.356 6.659 1.00 0.00 H new HETATM 0 HE1 NLE A 10 -5.586 7.597 7.179 1.00 0.00 H new HETATM 0 HD3 NLE A 10 -3.886 8.585 5.652 1.00 0.00 H new HETATM 0 HD2 NLE A 10 -5.479 8.651 4.925 1.00 0.00 H new HETATM 0 HB3 NLE A 10 -5.299 8.318 2.606 1.00 0.00 H new HETATM 0 HB2 NLE A 10 -3.977 7.406 1.905 1.00 0.00 H new HETATM 0 HA NLE A 10 -3.199 9.459 3.960 1.00 0.00 H new ATOM 175 N ILE A 11 -2.003 8.779 0.959 1.00 0.00 N ATOM 176 CA ILE A 11 -0.783 8.488 0.227 1.00 0.00 C ATOM 177 C ILE A 11 0.193 9.657 0.386 1.00 0.00 C ATOM 178 O ILE A 11 0.671 9.926 1.486 1.00 0.00 O ATOM 179 CB ILE A 11 -1.099 8.145 -1.230 1.00 0.00 C ATOM 180 CG1 ILE A 11 -2.132 7.019 -1.315 1.00 0.00 C ATOM 181 CG2 ILE A 11 0.177 7.812 -2.005 1.00 0.00 C ATOM 182 CD1 ILE A 11 -2.893 7.071 -2.642 1.00 0.00 C ATOM 0 H ILE A 11 -2.839 8.858 0.380 1.00 0.00 H new ATOM 0 HA ILE A 11 -0.294 7.605 0.638 1.00 0.00 H new ATOM 0 HB ILE A 11 -1.540 9.024 -1.700 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -1.633 6.055 -1.215 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -2.834 7.102 -0.486 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -0.077 7.572 -3.038 1.00 0.00 H new ATOM 0 HG22 ILE A 11 0.848 8.670 -1.986 1.00 0.00 H new ATOM 0 HG23 ILE A 11 0.670 6.956 -1.544 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -3.621 6.260 -2.676 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -3.410 8.027 -2.728 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -2.191 6.963 -3.469 1.00 0.00 H new ATOM 193 N GLU A 12 0.458 10.319 -0.731 1.00 0.00 N ATOM 194 CA GLU A 12 1.367 11.453 -0.730 1.00 0.00 C ATOM 195 C GLU A 12 2.417 11.290 0.370 1.00 0.00 C ATOM 196 O GLU A 12 3.440 10.639 0.164 1.00 0.00 O ATOM 197 CB GLU A 12 0.602 12.769 -0.568 1.00 0.00 C ATOM 198 CG GLU A 12 -0.193 13.101 -1.832 1.00 0.00 C ATOM 199 CD GLU A 12 -0.064 14.583 -2.187 1.00 0.00 C ATOM 200 OE1 GLU A 12 -0.658 15.397 -1.448 1.00 0.00 O ATOM 201 OE2 GLU A 12 0.628 14.869 -3.189 1.00 0.00 O ATOM 0 H GLU A 12 0.060 10.092 -1.642 1.00 0.00 H new ATOM 0 HA GLU A 12 1.879 11.485 -1.692 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -0.075 12.698 0.283 1.00 0.00 H new ATOM 0 HB3 GLU A 12 1.302 13.576 -0.352 1.00 0.00 H new ATOM 0 HG2 GLU A 12 0.166 12.492 -2.662 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -1.243 12.849 -1.682 1.00 0.00 H new ATOM 206 N ILE A 13 2.128 11.892 1.514 1.00 0.00 N ATOM 207 CA ILE A 13 3.036 11.822 2.647 1.00 0.00 C ATOM 208 C ILE A 13 3.647 10.421 2.720 1.00 0.00 C ATOM 209 O ILE A 13 4.837 10.245 2.470 1.00 0.00 O ATOM 210 CB ILE A 13 2.323 12.251 3.931 1.00 0.00 C ATOM 211 CG1 ILE A 13 2.209 13.774 4.013 1.00 0.00 C ATOM 212 CG2 ILE A 13 3.013 11.661 5.163 1.00 0.00 C ATOM 213 CD1 ILE A 13 3.591 14.426 4.070 1.00 0.00 C ATOM 0 H ILE A 13 1.278 12.431 1.681 1.00 0.00 H new ATOM 0 HA ILE A 13 3.861 12.523 2.519 1.00 0.00 H new ATOM 0 HB ILE A 13 1.308 11.854 3.908 1.00 0.00 H new ATOM 0 HG12 ILE A 13 1.662 14.148 3.148 1.00 0.00 H new ATOM 0 HG13 ILE A 13 1.635 14.052 4.897 1.00 0.00 H new ATOM 0 HG21 ILE A 13 2.487 11.981 6.063 1.00 0.00 H new ATOM 0 HG22 ILE A 13 2.999 10.573 5.102 1.00 0.00 H new ATOM 0 HG23 ILE A 13 4.045 12.009 5.203 1.00 0.00 H new ATOM 0 HD11 ILE A 13 3.480 15.509 4.128 1.00 0.00 H new ATOM 0 HD12 ILE A 13 4.126 14.068 4.950 1.00 0.00 H new ATOM 0 HD13 ILE A 13 4.153 14.166 3.173 1.00 0.00 H new ATOM 224 N GLU A 14 2.801 9.460 3.062 1.00 0.00 N ATOM 225 CA GLU A 14 3.242 8.079 3.171 1.00 0.00 C ATOM 226 C GLU A 14 4.238 7.751 2.056 1.00 0.00 C ATOM 227 O GLU A 14 5.204 7.023 2.277 1.00 0.00 O ATOM 228 CB GLU A 14 2.052 7.119 3.145 1.00 0.00 C ATOM 229 CG GLU A 14 1.588 6.782 4.564 1.00 0.00 C ATOM 230 CD GLU A 14 1.477 5.269 4.759 1.00 0.00 C ATOM 231 OE1 GLU A 14 2.310 4.557 4.159 1.00 0.00 O ATOM 232 OE2 GLU A 14 0.561 4.858 5.505 1.00 0.00 O ATOM 0 H GLU A 14 1.813 9.610 3.267 1.00 0.00 H new ATOM 0 HA GLU A 14 3.745 7.953 4.130 1.00 0.00 H new ATOM 0 HB2 GLU A 14 1.230 7.568 2.587 1.00 0.00 H new ATOM 0 HB3 GLU A 14 2.330 6.204 2.622 1.00 0.00 H new ATOM 0 HG2 GLU A 14 2.290 7.195 5.288 1.00 0.00 H new ATOM 0 HG3 GLU A 14 0.622 7.249 4.755 1.00 0.00 H new ATOM 237 N LYS A 15 3.967 8.303 0.883 1.00 0.00 N ATOM 238 CA LYS A 15 4.825 8.077 -0.267 1.00 0.00 C ATOM 239 C LYS A 15 6.099 8.912 -0.118 1.00 0.00 C ATOM 240 O LYS A 15 7.205 8.392 -0.253 1.00 0.00 O ATOM 241 CB LYS A 15 4.062 8.347 -1.566 1.00 0.00 C ATOM 242 CG LYS A 15 3.777 7.042 -2.314 1.00 0.00 C ATOM 243 CD LYS A 15 3.241 5.971 -1.362 1.00 0.00 C ATOM 244 CE LYS A 15 2.141 5.143 -2.031 1.00 0.00 C ATOM 245 NZ LYS A 15 2.552 3.726 -2.138 1.00 0.00 N ATOM 0 H LYS A 15 3.165 8.907 0.704 1.00 0.00 H new ATOM 0 HA LYS A 15 5.131 7.032 -0.315 1.00 0.00 H new ATOM 0 HB2 LYS A 15 3.124 8.855 -1.342 1.00 0.00 H new ATOM 0 HB3 LYS A 15 4.643 9.016 -2.201 1.00 0.00 H new ATOM 0 HG2 LYS A 15 3.052 7.224 -3.107 1.00 0.00 H new ATOM 0 HG3 LYS A 15 4.690 6.685 -2.792 1.00 0.00 H new ATOM 0 HD2 LYS A 15 4.055 5.316 -1.050 1.00 0.00 H new ATOM 0 HD3 LYS A 15 2.849 6.443 -0.461 1.00 0.00 H new ATOM 0 HE2 LYS A 15 1.219 5.218 -1.454 1.00 0.00 H new ATOM 0 HE3 LYS A 15 1.929 5.542 -3.023 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 1.795 3.178 -2.594 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 3.419 3.658 -2.708 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 2.731 3.344 -1.188 1.00 0.00 H new ATOM 255 N GLN A 16 5.900 10.192 0.158 1.00 0.00 N ATOM 256 CA GLN A 16 7.019 11.104 0.326 1.00 0.00 C ATOM 257 C GLN A 16 8.042 10.515 1.301 1.00 0.00 C ATOM 258 O GLN A 16 9.189 10.270 0.929 1.00 0.00 O ATOM 259 CB GLN A 16 6.541 12.478 0.799 1.00 0.00 C ATOM 260 CG GLN A 16 7.716 13.336 1.272 1.00 0.00 C ATOM 261 CD GLN A 16 8.140 12.950 2.691 1.00 0.00 C ATOM 262 OE1 GLN A 16 9.288 12.638 2.961 1.00 0.00 O ATOM 263 NE2 GLN A 16 7.152 12.991 3.580 1.00 0.00 N ATOM 0 H GLN A 16 4.981 10.620 0.270 1.00 0.00 H new ATOM 0 HA GLN A 16 7.502 11.237 -0.642 1.00 0.00 H new ATOM 0 HB2 GLN A 16 6.020 12.985 -0.013 1.00 0.00 H new ATOM 0 HB3 GLN A 16 5.824 12.358 1.611 1.00 0.00 H new ATOM 0 HG2 GLN A 16 8.558 13.213 0.591 1.00 0.00 H new ATOM 0 HG3 GLN A 16 7.436 14.389 1.246 1.00 0.00 H new ATOM 0 HE21 GLN A 16 6.213 13.261 3.287 1.00 0.00 H new ATOM 0 HE22 GLN A 16 7.333 12.753 4.555 1.00 0.00 H new ATOM 270 N GLU A 17 7.589 10.305 2.528 1.00 0.00 N ATOM 271 CA GLU A 17 8.450 9.748 3.558 1.00 0.00 C ATOM 272 C GLU A 17 8.957 8.368 3.138 1.00 0.00 C ATOM 273 O GLU A 17 10.163 8.126 3.116 1.00 0.00 O ATOM 274 CB GLU A 17 7.723 9.680 4.902 1.00 0.00 C ATOM 275 CG GLU A 17 8.513 10.409 5.992 1.00 0.00 C ATOM 276 CD GLU A 17 9.468 9.453 6.709 1.00 0.00 C ATOM 277 OE1 GLU A 17 8.968 8.432 7.226 1.00 0.00 O ATOM 278 OE2 GLU A 17 10.679 9.766 6.722 1.00 0.00 O ATOM 0 H GLU A 17 6.637 10.510 2.832 1.00 0.00 H new ATOM 0 HA GLU A 17 9.310 10.407 3.680 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.733 10.125 4.806 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.578 8.638 5.188 1.00 0.00 H new ATOM 0 HG2 GLU A 17 9.078 11.229 5.550 1.00 0.00 H new ATOM 0 HG3 GLU A 17 7.824 10.849 6.713 1.00 0.00 H new ATOM 283 N LYS A 18 8.011 7.498 2.815 1.00 0.00 N ATOM 284 CA LYS A 18 8.347 6.148 2.398 1.00 0.00 C ATOM 285 C LYS A 18 8.963 6.191 0.998 1.00 0.00 C ATOM 286 O LYS A 18 9.624 7.162 0.636 1.00 0.00 O ATOM 287 CB LYS A 18 7.123 5.234 2.504 1.00 0.00 C ATOM 288 CG LYS A 18 7.543 3.781 2.741 1.00 0.00 C ATOM 289 CD LYS A 18 7.264 3.359 4.185 1.00 0.00 C ATOM 290 CE LYS A 18 8.471 3.638 5.082 1.00 0.00 C ATOM 291 NZ LYS A 18 8.821 2.434 5.868 1.00 0.00 N ATOM 0 H LYS A 18 7.012 7.702 2.834 1.00 0.00 H new ATOM 0 HA LYS A 18 9.095 5.718 3.064 1.00 0.00 H new ATOM 0 HB2 LYS A 18 6.484 5.569 3.321 1.00 0.00 H new ATOM 0 HB3 LYS A 18 6.534 5.302 1.589 1.00 0.00 H new ATOM 0 HG2 LYS A 18 7.004 3.126 2.056 1.00 0.00 H new ATOM 0 HG3 LYS A 18 8.605 3.665 2.523 1.00 0.00 H new ATOM 0 HD2 LYS A 18 6.394 3.896 4.563 1.00 0.00 H new ATOM 0 HD3 LYS A 18 7.021 2.297 4.217 1.00 0.00 H new ATOM 0 HE2 LYS A 18 9.322 3.942 4.473 1.00 0.00 H new ATOM 0 HE3 LYS A 18 8.248 4.467 5.754 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 9.642 2.640 6.472 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 8.013 2.161 6.464 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 9.054 1.653 5.222 1.00 0.00 H new ATOM 301 N GLU A 19 8.724 5.124 0.248 1.00 0.00 N ATOM 302 CA GLU A 19 9.247 5.028 -1.104 1.00 0.00 C ATOM 303 C GLU A 19 10.776 4.969 -1.078 1.00 0.00 C ATOM 304 O GLU A 19 11.364 3.912 -1.300 1.00 0.00 O ATOM 305 CB GLU A 19 8.757 6.192 -1.966 1.00 0.00 C ATOM 306 CG GLU A 19 7.258 6.074 -2.246 1.00 0.00 C ATOM 307 CD GLU A 19 6.925 6.552 -3.661 1.00 0.00 C ATOM 308 OE1 GLU A 19 7.389 7.660 -4.010 1.00 0.00 O ATOM 309 OE2 GLU A 19 6.215 5.800 -4.362 1.00 0.00 O ATOM 0 H GLU A 19 8.175 4.319 0.551 1.00 0.00 H new ATOM 0 HA GLU A 19 8.875 4.107 -1.552 1.00 0.00 H new ATOM 0 HB2 GLU A 19 8.963 7.135 -1.460 1.00 0.00 H new ATOM 0 HB3 GLU A 19 9.306 6.208 -2.907 1.00 0.00 H new ATOM 0 HG2 GLU A 19 6.942 5.038 -2.125 1.00 0.00 H new ATOM 0 HG3 GLU A 19 6.701 6.664 -1.518 1.00 0.00 H new ATOM 314 N LYS A 20 11.376 6.118 -0.805 1.00 0.00 N ATOM 315 CA LYS A 20 12.825 6.211 -0.749 1.00 0.00 C ATOM 316 C LYS A 20 13.384 4.968 -0.054 1.00 0.00 C ATOM 317 O LYS A 20 14.131 4.199 -0.656 1.00 0.00 O ATOM 318 CB LYS A 20 13.252 7.526 -0.093 1.00 0.00 C ATOM 319 CG LYS A 20 13.618 8.571 -1.151 1.00 0.00 C ATOM 320 CD LYS A 20 12.659 8.506 -2.340 1.00 0.00 C ATOM 321 CE LYS A 20 12.388 9.904 -2.901 1.00 0.00 C ATOM 322 NZ LYS A 20 13.523 10.357 -3.735 1.00 0.00 N ATOM 0 H LYS A 20 10.885 6.993 -0.620 1.00 0.00 H new ATOM 0 HA LYS A 20 13.245 6.231 -1.755 1.00 0.00 H new ATOM 0 HB2 LYS A 20 12.444 7.904 0.533 1.00 0.00 H new ATOM 0 HB3 LYS A 20 14.106 7.350 0.561 1.00 0.00 H new ATOM 0 HG2 LYS A 20 13.588 9.567 -0.709 1.00 0.00 H new ATOM 0 HG3 LYS A 20 14.639 8.405 -1.493 1.00 0.00 H new ATOM 0 HD2 LYS A 20 13.083 7.873 -3.120 1.00 0.00 H new ATOM 0 HD3 LYS A 20 11.721 8.046 -2.031 1.00 0.00 H new ATOM 0 HE2 LYS A 20 11.474 9.893 -3.495 1.00 0.00 H new ATOM 0 HE3 LYS A 20 12.228 10.606 -2.083 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 13.323 11.307 -4.108 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 14.388 10.387 -3.158 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 13.658 9.696 -4.527 1.00 0.00 H new ATOM 332 N GLN A 21 13.000 4.810 1.205 1.00 0.00 N ATOM 333 CA GLN A 21 13.455 3.673 1.988 1.00 0.00 C ATOM 334 C GLN A 21 12.955 2.367 1.368 1.00 0.00 C ATOM 335 O GLN A 21 13.708 1.402 1.253 1.00 0.00 O ATOM 336 CB GLN A 21 13.003 3.796 3.445 1.00 0.00 C ATOM 337 CG GLN A 21 13.789 4.890 4.172 1.00 0.00 C ATOM 338 CD GLN A 21 12.844 5.900 4.827 1.00 0.00 C ATOM 339 OE1 GLN A 21 12.059 5.576 5.702 1.00 0.00 O ATOM 340 NE2 GLN A 21 12.967 7.137 4.358 1.00 0.00 N ATOM 0 H GLN A 21 12.380 5.450 1.702 1.00 0.00 H new ATOM 0 HA GLN A 21 14.545 3.663 1.979 1.00 0.00 H new ATOM 0 HB2 GLN A 21 11.938 4.023 3.481 1.00 0.00 H new ATOM 0 HB3 GLN A 21 13.143 2.843 3.955 1.00 0.00 H new ATOM 0 HG2 GLN A 21 14.429 4.440 4.931 1.00 0.00 H new ATOM 0 HG3 GLN A 21 14.443 5.403 3.467 1.00 0.00 H new ATOM 0 HE21 GLN A 21 13.645 7.339 3.624 1.00 0.00 H new ATOM 0 HE22 GLN A 21 12.383 7.885 4.732 1.00 0.00 H new ATOM 347 N GLN A 22 11.686 2.379 0.985 1.00 0.00 N ATOM 348 CA GLN A 22 11.076 1.208 0.379 1.00 0.00 C ATOM 349 C GLN A 22 11.810 0.835 -0.912 1.00 0.00 C ATOM 350 O GLN A 22 12.669 1.580 -1.379 1.00 0.00 O ATOM 351 CB GLN A 22 9.587 1.439 0.116 1.00 0.00 C ATOM 352 CG GLN A 22 8.728 0.719 1.157 1.00 0.00 C ATOM 353 CD GLN A 22 9.328 0.866 2.558 1.00 0.00 C ATOM 354 OE1 GLN A 22 9.881 1.890 2.921 1.00 0.00 O ATOM 355 NE2 GLN A 22 9.188 -0.214 3.322 1.00 0.00 N ATOM 0 H GLN A 22 11.064 3.181 1.083 1.00 0.00 H new ATOM 0 HA GLN A 22 11.163 0.375 1.077 1.00 0.00 H new ATOM 0 HB2 GLN A 22 9.372 2.507 0.138 1.00 0.00 H new ATOM 0 HB3 GLN A 22 9.331 1.082 -0.882 1.00 0.00 H new ATOM 0 HG2 GLN A 22 7.717 1.127 1.145 1.00 0.00 H new ATOM 0 HG3 GLN A 22 8.648 -0.337 0.900 1.00 0.00 H new ATOM 0 HE21 GLN A 22 8.714 -1.040 2.956 1.00 0.00 H new ATOM 0 HE22 GLN A 22 9.555 -0.216 4.274 1.00 0.00 H new ATOM 362 N ALA A 23 11.443 -0.318 -1.451 1.00 0.00 N ATOM 363 CA ALA A 23 12.055 -0.799 -2.678 1.00 0.00 C ATOM 364 C ALA A 23 13.449 -1.350 -2.366 1.00 0.00 C ATOM 365 O ALA A 23 13.685 -2.551 -2.480 1.00 0.00 O ATOM 366 CB ALA A 23 12.092 0.332 -3.708 1.00 0.00 C ATOM 0 H ALA A 23 10.729 -0.933 -1.061 1.00 0.00 H new ATOM 0 HA ALA A 23 11.468 -1.611 -3.107 1.00 0.00 H new ATOM 0 HB1 ALA A 23 12.551 -0.029 -4.628 1.00 0.00 H new ATOM 0 HB2 ALA A 23 11.076 0.668 -3.917 1.00 0.00 H new ATOM 0 HB3 ALA A 23 12.675 1.164 -3.314 1.00 0.00 H new ATOM 372 N GLU A 24 14.334 -0.443 -1.978 1.00 0.00 N ATOM 373 CA GLU A 24 15.698 -0.824 -1.650 1.00 0.00 C ATOM 374 C GLU A 24 15.724 -1.642 -0.357 1.00 0.00 C ATOM 375 O GLU A 24 16.750 -2.221 -0.004 1.00 0.00 O ATOM 376 CB GLU A 24 16.598 0.409 -1.537 1.00 0.00 C ATOM 377 CG GLU A 24 18.069 0.031 -1.722 1.00 0.00 C ATOM 378 CD GLU A 24 18.218 -1.117 -2.722 1.00 0.00 C ATOM 379 OE1 GLU A 24 18.401 -0.873 -3.924 1.00 0.00 O ATOM 0 H GLU A 24 14.134 0.553 -1.883 1.00 0.00 H new ATOM 0 HA GLU A 24 16.086 -1.445 -2.457 1.00 0.00 H new ATOM 0 HB2 GLU A 24 16.310 1.144 -2.289 1.00 0.00 H new ATOM 0 HB3 GLU A 24 16.459 0.878 -0.563 1.00 0.00 H new ATOM 0 HG2 GLU A 24 18.630 0.898 -2.072 1.00 0.00 H new ATOM 0 HG3 GLU A 24 18.497 -0.260 -0.763 1.00 0.00 H new ATOM 386 N ASN A 25 14.581 -1.665 0.315 1.00 0.00 N ATOM 387 CA ASN A 25 14.461 -2.404 1.560 1.00 0.00 C ATOM 388 C ASN A 25 13.309 -3.404 1.444 1.00 0.00 C ATOM 389 O ASN A 25 12.784 -3.871 2.454 1.00 0.00 O ATOM 390 CB ASN A 25 14.155 -1.465 2.728 1.00 0.00 C ATOM 391 CG ASN A 25 15.397 -1.249 3.597 1.00 0.00 C ATOM 392 OD1 ASN A 25 15.918 -2.161 4.217 1.00 0.00 O ATOM 393 ND2 ASN A 25 15.839 0.006 3.606 1.00 0.00 N ATOM 0 H ASN A 25 13.731 -1.184 0.020 1.00 0.00 H new ATOM 0 HA ASN A 25 15.407 -2.914 1.744 1.00 0.00 H new ATOM 0 HB2 ASN A 25 13.802 -0.507 2.346 1.00 0.00 H new ATOM 0 HB3 ASN A 25 13.351 -1.882 3.334 1.00 0.00 H new ATOM 0 HD21 ASN A 25 16.662 0.253 4.155 1.00 0.00 H new ATOM 0 HD22 ASN A 25 15.355 0.721 3.063 1.00 0.00 H new ATOM 399 N ASN A 26 12.949 -3.704 0.205 1.00 0.00 N ATOM 400 CA ASN A 26 11.870 -4.640 -0.056 1.00 0.00 C ATOM 401 C ASN A 26 12.440 -5.902 -0.708 1.00 0.00 C ATOM 402 O ASN A 26 12.010 -7.012 -0.401 1.00 0.00 O ATOM 403 CB ASN A 26 10.837 -4.040 -1.012 1.00 0.00 C ATOM 404 CG ASN A 26 9.535 -3.713 -0.277 1.00 0.00 C ATOM 405 OD1 ASN A 26 8.444 -4.029 -0.724 1.00 0.00 O ATOM 406 ND2 ASN A 26 9.709 -3.064 0.870 1.00 0.00 N ATOM 0 H ASN A 26 13.386 -3.315 -0.630 1.00 0.00 H new ATOM 0 HA ASN A 26 11.389 -4.872 0.895 1.00 0.00 H new ATOM 0 HB2 ASN A 26 11.239 -3.135 -1.467 1.00 0.00 H new ATOM 0 HB3 ASN A 26 10.635 -4.741 -1.822 1.00 0.00 H new ATOM 0 HD21 ASN A 26 8.901 -2.800 1.434 1.00 0.00 H new ATOM 0 HD22 ASN A 26 10.650 -2.830 1.186 1.00 0.00 H new ATOM 412 N LYS A 27 13.400 -5.687 -1.597 1.00 0.00 N ATOM 413 CA LYS A 27 14.034 -6.792 -2.295 1.00 0.00 C ATOM 414 C LYS A 27 14.471 -7.848 -1.279 1.00 0.00 C ATOM 415 O LYS A 27 14.596 -9.025 -1.615 1.00 0.00 O ATOM 416 CB LYS A 27 15.172 -6.283 -3.181 1.00 0.00 C ATOM 417 CG LYS A 27 16.402 -5.928 -2.344 1.00 0.00 C ATOM 418 CD LYS A 27 16.696 -4.428 -2.410 1.00 0.00 C ATOM 419 CE LYS A 27 17.918 -4.146 -3.287 1.00 0.00 C ATOM 420 NZ LYS A 27 18.092 -2.689 -3.482 1.00 0.00 N ATOM 0 H LYS A 27 13.753 -4.764 -1.849 1.00 0.00 H new ATOM 0 HA LYS A 27 13.326 -7.273 -2.970 1.00 0.00 H new ATOM 0 HB2 LYS A 27 15.435 -7.045 -3.915 1.00 0.00 H new ATOM 0 HB3 LYS A 27 14.840 -5.406 -3.737 1.00 0.00 H new ATOM 0 HG2 LYS A 27 16.239 -6.225 -1.308 1.00 0.00 H new ATOM 0 HG3 LYS A 27 17.265 -6.488 -2.704 1.00 0.00 H new ATOM 0 HD2 LYS A 27 15.829 -3.901 -2.808 1.00 0.00 H new ATOM 0 HD3 LYS A 27 16.869 -4.043 -1.405 1.00 0.00 H new ATOM 0 HE2 LYS A 27 18.810 -4.566 -2.823 1.00 0.00 H new ATOM 0 HE3 LYS A 27 17.800 -4.637 -4.253 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 18.926 -2.516 -4.079 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 17.247 -2.297 -3.945 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 18.226 -2.229 -2.559 1.00 0.00 H new ATOM 432 N LEU A 28 14.691 -7.390 -0.055 1.00 0.00 N ATOM 433 CA LEU A 28 15.112 -8.282 1.013 1.00 0.00 C ATOM 434 C LEU A 28 13.951 -9.206 1.387 1.00 0.00 C ATOM 435 O LEU A 28 14.162 -10.377 1.702 1.00 0.00 O ATOM 436 CB LEU A 28 15.665 -7.480 2.193 1.00 0.00 C ATOM 437 CG LEU A 28 16.795 -6.501 1.868 1.00 0.00 C ATOM 438 CD1 LEU A 28 16.236 -5.143 1.438 1.00 0.00 C ATOM 439 CD2 LEU A 28 17.766 -6.375 3.043 1.00 0.00 C ATOM 0 H LEU A 28 14.586 -6.414 0.221 1.00 0.00 H new ATOM 0 HA LEU A 28 15.931 -8.919 0.678 1.00 0.00 H new ATOM 0 HB2 LEU A 28 14.845 -6.921 2.643 1.00 0.00 H new ATOM 0 HB3 LEU A 28 16.024 -8.181 2.947 1.00 0.00 H new ATOM 0 HG LEU A 28 17.360 -6.899 1.025 1.00 0.00 H new ATOM 0 HD11 LEU A 28 17.060 -4.465 1.213 1.00 0.00 H new ATOM 0 HD12 LEU A 28 15.617 -5.269 0.550 1.00 0.00 H new ATOM 0 HD13 LEU A 28 15.633 -4.726 2.245 1.00 0.00 H new ATOM 0 HD21 LEU A 28 18.559 -5.673 2.786 1.00 0.00 H new ATOM 0 HD22 LEU A 28 17.231 -6.012 3.920 1.00 0.00 H new ATOM 0 HD23 LEU A 28 18.201 -7.350 3.262 1.00 0.00 H new ATOM 450 N LEU A 29 12.752 -8.645 1.340 1.00 0.00 N ATOM 451 CA LEU A 29 11.558 -9.404 1.670 1.00 0.00 C ATOM 452 C LEU A 29 11.184 -10.300 0.487 1.00 0.00 C ATOM 453 O LEU A 29 10.665 -11.399 0.676 1.00 0.00 O ATOM 454 CB LEU A 29 10.431 -8.467 2.111 1.00 0.00 C ATOM 455 CG LEU A 29 10.852 -7.270 2.967 1.00 0.00 C ATOM 456 CD1 LEU A 29 9.655 -6.367 3.272 1.00 0.00 C ATOM 457 CD2 LEU A 29 11.563 -7.730 4.242 1.00 0.00 C ATOM 0 H LEU A 29 12.582 -7.674 1.078 1.00 0.00 H new ATOM 0 HA LEU A 29 11.748 -10.060 2.520 1.00 0.00 H new ATOM 0 HB2 LEU A 29 9.927 -8.092 1.220 1.00 0.00 H new ATOM 0 HB3 LEU A 29 9.699 -9.049 2.670 1.00 0.00 H new ATOM 0 HG LEU A 29 11.567 -6.676 2.397 1.00 0.00 H new ATOM 0 HD11 LEU A 29 9.981 -5.524 3.881 1.00 0.00 H new ATOM 0 HD12 LEU A 29 9.231 -5.997 2.338 1.00 0.00 H new ATOM 0 HD13 LEU A 29 8.899 -6.935 3.814 1.00 0.00 H new ATOM 0 HD21 LEU A 29 11.851 -6.860 4.832 1.00 0.00 H new ATOM 0 HD22 LEU A 29 10.891 -8.358 4.827 1.00 0.00 H new ATOM 0 HD23 LEU A 29 12.454 -8.300 3.977 1.00 0.00 H new ATOM 468 N LEU A 30 11.464 -9.796 -0.705 1.00 0.00 N ATOM 469 CA LEU A 30 11.164 -10.537 -1.919 1.00 0.00 C ATOM 470 C LEU A 30 12.010 -11.811 -1.956 1.00 0.00 C ATOM 471 O LEU A 30 11.508 -12.884 -2.289 1.00 0.00 O ATOM 472 CB LEU A 30 11.343 -9.644 -3.150 1.00 0.00 C ATOM 473 CG LEU A 30 12.077 -10.275 -4.335 1.00 0.00 C ATOM 474 CD1 LEU A 30 11.204 -11.323 -5.026 1.00 0.00 C ATOM 475 CD2 LEU A 30 12.567 -9.203 -5.310 1.00 0.00 C ATOM 0 H LEU A 30 11.895 -8.884 -0.857 1.00 0.00 H new ATOM 0 HA LEU A 30 10.119 -10.847 -1.927 1.00 0.00 H new ATOM 0 HB2 LEU A 30 10.358 -9.323 -3.488 1.00 0.00 H new ATOM 0 HB3 LEU A 30 11.884 -8.747 -2.848 1.00 0.00 H new ATOM 0 HG LEU A 30 12.959 -10.791 -3.955 1.00 0.00 H new ATOM 0 HD11 LEU A 30 11.750 -11.756 -5.864 1.00 0.00 H new ATOM 0 HD12 LEU A 30 10.948 -12.109 -4.316 1.00 0.00 H new ATOM 0 HD13 LEU A 30 10.291 -10.853 -5.391 1.00 0.00 H new ATOM 0 HD21 LEU A 30 13.085 -9.678 -6.143 1.00 0.00 H new ATOM 0 HD22 LEU A 30 11.715 -8.638 -5.688 1.00 0.00 H new ATOM 0 HD23 LEU A 30 13.251 -8.528 -4.795 1.00 0.00 H new ATOM 486 N ASP A 31 13.278 -11.652 -1.609 1.00 0.00 N ATOM 487 CA ASP A 31 14.199 -12.776 -1.598 1.00 0.00 C ATOM 488 C ASP A 31 13.512 -13.985 -0.959 1.00 0.00 C ATOM 489 O ASP A 31 13.447 -15.056 -1.561 1.00 0.00 O ATOM 490 CB ASP A 31 15.450 -12.456 -0.779 1.00 0.00 C ATOM 491 CG ASP A 31 16.617 -13.425 -0.975 1.00 0.00 C ATOM 492 OD1 ASP A 31 16.560 -14.514 -0.364 1.00 0.00 O ATOM 493 OD2 ASP A 31 17.541 -13.055 -1.732 1.00 0.00 O ATOM 0 H ASP A 31 13.690 -10.761 -1.333 1.00 0.00 H new ATOM 0 HA ASP A 31 14.487 -12.986 -2.628 1.00 0.00 H new ATOM 0 HB2 ASP A 31 15.785 -11.451 -1.034 1.00 0.00 H new ATOM 0 HB3 ASP A 31 15.181 -12.444 0.277 1.00 0.00 H new HETATM 497 N 2ML A 32 13.019 -13.773 0.252 1.00 0.00 N HETATM 498 CA 2ML A 32 12.339 -14.832 0.979 1.00 0.00 C HETATM 499 CB1 2ML A 32 11.874 -14.331 2.348 1.00 0.00 C HETATM 500 CB2 2ML A 32 13.365 -15.952 1.229 1.00 0.00 C HETATM 501 CG 2ML A 32 12.928 -13.612 3.192 1.00 0.00 C HETATM 502 CD1 2ML A 32 12.387 -12.287 3.734 1.00 0.00 C HETATM 503 CD2 2ML A 32 13.447 -14.519 4.310 1.00 0.00 C HETATM 504 C 2ML A 32 11.209 -15.395 0.114 1.00 0.00 C HETATM 505 O 2ML A 32 11.155 -16.599 -0.134 1.00 0.00 O HETATM 0 HD23 2ML A 32 12.619 -14.809 4.957 1.00 0.00 H new HETATM 0 HD22 2ML A 32 13.897 -15.411 3.875 1.00 0.00 H new HETATM 0 HD21 2ML A 32 14.195 -13.984 4.895 1.00 0.00 H new HETATM 0 HD13 2ML A 32 12.106 -11.641 2.902 1.00 0.00 H new HETATM 0 HD12 2ML A 32 11.513 -12.478 4.356 1.00 0.00 H new HETATM 0 HD11 2ML A 32 13.156 -11.797 4.330 1.00 0.00 H new HETATM 0 HB23 2ML A 32 13.738 -16.324 0.275 1.00 0.00 H new HETATM 0 HB22 2ML A 32 14.196 -15.560 1.815 1.00 0.00 H new HETATM 0 HB21 2ML A 32 12.889 -16.767 1.774 1.00 0.00 H new HETATM 0 HB12 2ML A 32 11.033 -13.654 2.199 1.00 0.00 H new HETATM 0 HB11 2ML A 32 11.501 -15.182 2.917 1.00 0.00 H new HETATM 0 HG 2ML A 32 13.776 -13.375 2.549 1.00 0.00 H new HETATM 0 H2 2ML A 32 13.126 -12.851 0.675 1.00 0.00 H new ATOM 519 N ILE A 33 10.336 -14.499 -0.320 1.00 0.00 N ATOM 520 CA ILE A 33 9.210 -14.892 -1.150 1.00 0.00 C ATOM 521 C ILE A 33 9.730 -15.595 -2.406 1.00 0.00 C ATOM 522 O ILE A 33 9.696 -16.822 -2.495 1.00 0.00 O ATOM 523 CB ILE A 33 8.316 -13.687 -1.447 1.00 0.00 C ATOM 524 CG1 ILE A 33 7.769 -13.078 -0.154 1.00 0.00 C ATOM 525 CG2 ILE A 33 7.198 -14.059 -2.422 1.00 0.00 C ATOM 526 CD1 ILE A 33 7.752 -11.550 -0.231 1.00 0.00 C ATOM 0 H ILE A 33 10.385 -13.502 -0.113 1.00 0.00 H new ATOM 0 HA ILE A 33 8.578 -15.606 -0.621 1.00 0.00 H new ATOM 0 HB ILE A 33 8.924 -12.923 -1.932 1.00 0.00 H new ATOM 0 HG12 ILE A 33 6.760 -13.448 0.028 1.00 0.00 H new ATOM 0 HG13 ILE A 33 8.382 -13.396 0.690 1.00 0.00 H new ATOM 0 HG21 ILE A 33 6.578 -13.184 -2.615 1.00 0.00 H new ATOM 0 HG22 ILE A 33 7.633 -14.409 -3.358 1.00 0.00 H new ATOM 0 HG23 ILE A 33 6.585 -14.849 -1.988 1.00 0.00 H new ATOM 0 HD11 ILE A 33 7.359 -11.143 0.701 1.00 0.00 H new ATOM 0 HD12 ILE A 33 8.766 -11.182 -0.388 1.00 0.00 H new ATOM 0 HD13 ILE A 33 7.119 -11.235 -1.060 1.00 0.00 H new HETATM 537 N NH2 A 34 10.199 -14.789 -3.346 1.00 0.00 N TER 540 NH2 A 34