USER MOD reduce.3.24.130724 H: found=0, std=0, add=305, rem=0, adj=5 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= -0.981 K(o=-0.98,f=-2.8!) USER MOD Single : A 1 ASP N :NH3+ 176:sc= -1.01 (180deg=-1.01) USER MOD Single : A 3 SER OG : rot 55:sc= 1.07 USER MOD Single : A 5 HIS :FLIP no HD1:sc= -1.55 F(o=-3.6,f=-1.5) 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) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 GLN :FLIP amide:sc= -0.767 F(o=-1.6!,f=-0.77) USER MOD Single : A 25 ASN : amide:sc= -2.64! C(o=-2.6!,f=-4.5!) USER MOD Single : A 26 ASN : amide:sc= -0.399 X(o=-0.4,f=0) USER MOD Single : A 27 LYS NZ :NH3+ -123:sc= -25.6! (180deg=-27.8!) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -12.810 14.644 -3.687 1.00 0.00 N ATOM 2 CA ASP A 1 -14.115 15.281 -3.663 1.00 0.00 C ATOM 3 C ASP A 1 -15.201 14.206 -3.580 1.00 0.00 C ATOM 4 O ASP A 1 -16.145 14.331 -2.803 1.00 0.00 O ATOM 5 CB ASP A 1 -14.354 16.097 -4.935 1.00 0.00 C ATOM 6 CG ASP A 1 -14.328 17.616 -4.742 1.00 0.00 C ATOM 7 OD1 ASP A 1 -13.232 18.131 -4.436 1.00 0.00 O ATOM 8 OD2 ASP A 1 -15.406 18.226 -4.907 1.00 0.00 O ATOM 0 H1 ASP A 1 -12.073 15.367 -3.812 1.00 0.00 H new ATOM 0 H2 ASP A 1 -12.653 14.140 -2.791 1.00 0.00 H new ATOM 0 H3 ASP A 1 -12.768 13.968 -4.476 1.00 0.00 H new ATOM 0 HA ASP A 1 -14.151 15.943 -2.798 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -13.597 15.826 -5.671 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -15.320 15.815 -5.354 1.00 0.00 H new ATOM 12 N LEU A 2 -15.031 13.175 -4.396 1.00 0.00 N ATOM 13 CA LEU A 2 -15.984 12.080 -4.425 1.00 0.00 C ATOM 14 C LEU A 2 -15.335 10.861 -5.084 1.00 0.00 C ATOM 15 O LEU A 2 -16.025 10.016 -5.652 1.00 0.00 O ATOM 16 CB LEU A 2 -17.287 12.520 -5.097 1.00 0.00 C ATOM 17 CG LEU A 2 -17.176 12.939 -6.564 1.00 0.00 C ATOM 18 CD1 LEU A 2 -17.986 12.002 -7.463 1.00 0.00 C ATOM 19 CD2 LEU A 2 -17.580 14.403 -6.749 1.00 0.00 C ATOM 0 H LEU A 2 -14.247 13.076 -5.041 1.00 0.00 H new ATOM 0 HA LEU A 2 -16.258 11.788 -3.411 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -18.003 11.702 -5.027 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -17.700 13.355 -4.531 1.00 0.00 H new ATOM 0 HG LEU A 2 -16.132 12.854 -6.866 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -17.891 12.321 -8.501 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -17.610 10.984 -7.360 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -19.035 12.032 -7.169 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -17.492 14.675 -7.801 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -18.611 14.540 -6.424 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -16.925 15.039 -6.154 1.00 0.00 H new ATOM 30 N SER A 3 -14.015 10.809 -4.986 1.00 0.00 N ATOM 31 CA SER A 3 -13.263 9.709 -5.566 1.00 0.00 C ATOM 32 C SER A 3 -11.819 10.140 -5.826 1.00 0.00 C ATOM 33 O SER A 3 -11.250 9.820 -6.869 1.00 0.00 O ATOM 34 CB SER A 3 -13.913 9.221 -6.862 1.00 0.00 C ATOM 35 OG SER A 3 -14.841 8.165 -6.629 1.00 0.00 O ATOM 0 H SER A 3 -13.446 11.511 -4.513 1.00 0.00 H new ATOM 0 HA SER A 3 -13.265 8.882 -4.856 1.00 0.00 H new ATOM 0 HB2 SER A 3 -14.424 10.053 -7.347 1.00 0.00 H new ATOM 0 HB3 SER A 3 -13.139 8.879 -7.549 1.00 0.00 H new ATOM 0 HG SER A 3 -15.504 8.453 -5.968 1.00 0.00 H new HETATM 40 N DPN A 4 -11.267 10.861 -4.861 1.00 0.00 N HETATM 41 CA DPN A 4 -9.899 11.340 -4.972 1.00 0.00 C HETATM 42 C DPN A 4 -9.370 11.806 -3.615 1.00 0.00 C HETATM 43 O DPN A 4 -8.709 11.046 -2.909 1.00 0.00 O HETATM 44 CB DPN A 4 -9.052 10.164 -5.461 1.00 0.00 C HETATM 45 CG DPN A 4 -8.471 10.355 -6.863 1.00 0.00 C HETATM 46 CD1 DPN A 4 -7.279 9.786 -7.189 1.00 0.00 C HETATM 47 CD2 DPN A 4 -9.144 11.095 -7.783 1.00 0.00 C HETATM 48 CE1 DPN A 4 -6.738 9.964 -8.489 1.00 0.00 C HETATM 49 CE2 DPN A 4 -8.604 11.273 -9.085 1.00 0.00 C HETATM 50 CZ DPN A 4 -7.413 10.704 -9.410 1.00 0.00 C HETATM 0 HZ DPN A 4 -6.999 10.841 -10.409 1.00 0.00 H new HETATM 0 HE2 DPN A 4 -9.145 11.866 -9.823 1.00 0.00 H new HETATM 0 HE1 DPN A 4 -5.783 9.508 -8.749 1.00 0.00 H new HETATM 0 HD2 DPN A 4 -10.098 11.552 -7.522 1.00 0.00 H new HETATM 0 HD1 DPN A 4 -6.739 9.193 -6.451 1.00 0.00 H new HETATM 0 HB3 DPN A 4 -8.234 10.002 -4.759 1.00 0.00 H new HETATM 0 HB2 DPN A 4 -9.663 9.261 -5.452 1.00 0.00 H new HETATM 0 HA DPN A 4 -9.855 12.186 -5.658 1.00 0.00 H new HETATM 0 H DPN A 4 -11.739 10.870 -3.957 1.00 0.00 H new ATOM 60 N HIS A 5 -9.678 13.054 -3.291 1.00 0.00 N ATOM 61 CA HIS A 5 -9.241 13.630 -2.031 1.00 0.00 C ATOM 62 C HIS A 5 -9.610 12.690 -0.882 1.00 0.00 C ATOM 63 O HIS A 5 -9.005 12.745 0.188 1.00 0.00 O ATOM 64 CB HIS A 5 -9.811 15.038 -1.852 1.00 0.00 C ATOM 65 CG HIS A 5 -10.042 15.427 -0.411 1.00 0.00 C ATOM 66 ND1 HIS A 5 -9.209 15.385 0.668 1.00 0.00 N flip ATOM 67 CD2 HIS A 5 -11.248 15.929 0.046 1.00 0.00 C flip ATOM 68 CE1 HIS A 5 -9.871 15.835 1.727 1.00 0.00 C flip ATOM 69 NE2 HIS A 5 -11.135 16.173 1.342 1.00 0.00 N flip ATOM 0 H HIS A 5 -10.225 13.682 -3.880 1.00 0.00 H new ATOM 0 HA HIS A 5 -8.156 13.737 -2.032 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -9.129 15.756 -2.307 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -10.755 15.109 -2.393 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -12.131 16.094 -0.553 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -9.474 15.919 2.728 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -11.865 16.548 1.947 1.00 0.00 H new HETATM 77 N 2ML A 6 -10.600 11.848 -1.142 1.00 0.00 N HETATM 78 CA 2ML A 6 -11.056 10.899 -0.142 1.00 0.00 C HETATM 79 CB1 2ML A 6 -12.270 10.122 -0.655 1.00 0.00 C HETATM 80 CB2 2ML A 6 -11.518 11.705 1.085 1.00 0.00 C HETATM 81 CG 2ML A 6 -11.972 8.787 -1.341 1.00 0.00 C HETATM 82 CD1 2ML A 6 -11.866 7.655 -0.316 1.00 0.00 C HETATM 83 CD2 2ML A 6 -13.006 8.483 -2.425 1.00 0.00 C HETATM 84 C 2ML A 6 -9.887 10.004 0.277 1.00 0.00 C HETATM 85 O 2ML A 6 -9.926 9.383 1.338 1.00 0.00 O HETATM 0 HD23 2ML A 6 -13.998 8.431 -1.977 1.00 0.00 H new HETATM 0 HD22 2ML A 6 -12.988 9.272 -3.176 1.00 0.00 H new HETATM 0 HD21 2ML A 6 -12.770 7.529 -2.896 1.00 0.00 H new HETATM 0 HD13 2ML A 6 -11.062 7.874 0.386 1.00 0.00 H new HETATM 0 HD12 2ML A 6 -12.807 7.566 0.227 1.00 0.00 H new HETATM 0 HD11 2ML A 6 -11.654 6.717 -0.830 1.00 0.00 H new HETATM 0 HB23 2ML A 6 -10.684 12.292 1.470 1.00 0.00 H new HETATM 0 HB22 2ML A 6 -12.329 12.373 0.797 1.00 0.00 H new HETATM 0 HB21 2ML A 6 -11.868 11.022 1.858 1.00 0.00 H new HETATM 0 HB12 2ML A 6 -12.938 9.935 0.186 1.00 0.00 H new HETATM 0 HB11 2ML A 6 -12.812 10.756 -1.357 1.00 0.00 H new HETATM 0 HG 2ML A 6 -11.003 8.867 -1.835 1.00 0.00 H new HETATM 0 H2 2ML A 6 -11.084 11.918 -2.037 1.00 0.00 H new ATOM 99 N LEU A 7 -8.875 9.969 -0.576 1.00 0.00 N ATOM 100 CA LEU A 7 -7.697 9.162 -0.307 1.00 0.00 C ATOM 101 C LEU A 7 -6.471 9.831 -0.932 1.00 0.00 C ATOM 102 O LEU A 7 -5.772 9.222 -1.740 1.00 0.00 O ATOM 103 CB LEU A 7 -7.916 7.722 -0.773 1.00 0.00 C ATOM 104 CG LEU A 7 -7.820 7.483 -2.282 1.00 0.00 C ATOM 105 CD1 LEU A 7 -6.560 6.689 -2.633 1.00 0.00 C ATOM 106 CD2 LEU A 7 -9.088 6.810 -2.812 1.00 0.00 C ATOM 0 H LEU A 7 -8.846 10.487 -1.454 1.00 0.00 H new ATOM 0 HA LEU A 7 -7.515 9.101 0.766 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -7.183 7.085 -0.277 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -8.900 7.398 -0.436 1.00 0.00 H new ATOM 0 HG LEU A 7 -7.738 8.451 -2.776 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -6.517 6.533 -3.711 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -5.679 7.244 -2.311 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -6.586 5.724 -2.128 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -8.994 6.652 -3.886 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -9.226 5.850 -2.314 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -9.949 7.448 -2.613 1.00 0.00 H new ATOM 117 N ARG A 8 -6.248 11.076 -0.535 1.00 0.00 N ATOM 118 CA ARG A 8 -5.120 11.835 -1.047 1.00 0.00 C ATOM 119 C ARG A 8 -4.174 12.213 0.095 1.00 0.00 C ATOM 120 O ARG A 8 -2.956 12.216 -0.079 1.00 0.00 O ATOM 121 CB ARG A 8 -5.587 13.106 -1.757 1.00 0.00 C ATOM 122 CG ARG A 8 -6.110 14.134 -0.752 1.00 0.00 C ATOM 123 CD ARG A 8 -6.546 15.420 -1.457 1.00 0.00 C ATOM 124 NE ARG A 8 -5.564 16.496 -1.202 1.00 0.00 N ATOM 125 CZ ARG A 8 -5.415 17.577 -1.980 1.00 0.00 C ATOM 126 NH1 ARG A 8 -6.184 17.733 -3.066 1.00 0.00 N ATOM 127 NH2 ARG A 8 -4.497 18.503 -1.671 1.00 0.00 N ATOM 0 H ARG A 8 -6.830 11.578 0.136 1.00 0.00 H new ATOM 0 HA ARG A 8 -4.595 11.205 -1.765 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -4.761 13.534 -2.324 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -6.371 12.860 -2.473 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -6.952 13.714 -0.202 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -5.333 14.361 -0.022 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -6.635 15.244 -2.529 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -7.531 15.723 -1.101 1.00 0.00 H new ATOM 0 HE ARG A 8 -4.962 16.410 -0.383 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -6.883 17.029 -3.301 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -6.070 18.556 -3.658 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -3.912 18.385 -0.844 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -4.383 19.326 -2.263 1.00 0.00 H new ATOM 138 N LYS A 9 -4.771 12.523 1.236 1.00 0.00 N ATOM 139 CA LYS A 9 -3.996 12.903 2.405 1.00 0.00 C ATOM 140 C LYS A 9 -3.275 11.671 2.956 1.00 0.00 C ATOM 141 O LYS A 9 -2.163 11.778 3.471 1.00 0.00 O ATOM 142 CB LYS A 9 -4.887 13.605 3.433 1.00 0.00 C ATOM 143 CG LYS A 9 -4.457 13.256 4.860 1.00 0.00 C ATOM 144 CD LYS A 9 -5.188 12.012 5.365 1.00 0.00 C ATOM 145 CE LYS A 9 -4.501 11.436 6.605 1.00 0.00 C ATOM 146 NZ LYS A 9 -5.328 11.668 7.810 1.00 0.00 N ATOM 0 H LYS A 9 -5.781 12.519 1.376 1.00 0.00 H new ATOM 0 HA LYS A 9 -3.228 13.628 2.134 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -4.836 14.684 3.287 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -5.926 13.312 3.280 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -3.381 13.086 4.888 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -4.664 14.097 5.522 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -6.221 12.265 5.602 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -5.217 11.258 4.578 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -4.334 10.367 6.472 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -3.522 11.898 6.734 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -4.847 11.271 8.643 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -5.466 12.690 7.945 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -6.252 11.206 7.691 1.00 0.00 H new HETATM 156 N NLE A 10 -3.937 10.531 2.828 1.00 0.00 N HETATM 157 CA NLE A 10 -3.372 9.281 3.306 1.00 0.00 C HETATM 158 C NLE A 10 -2.007 9.016 2.669 1.00 0.00 C HETATM 159 O NLE A 10 -1.016 8.829 3.373 1.00 0.00 O HETATM 160 CB NLE A 10 -4.329 8.121 2.980 1.00 0.00 C HETATM 161 CG NLE A 10 -4.326 7.113 4.143 1.00 0.00 C HETATM 162 CD NLE A 10 -4.824 7.808 5.423 1.00 0.00 C HETATM 163 CE NLE A 10 -5.566 6.787 6.303 1.00 0.00 C HETATM 0 HG3 NLE A 10 -4.966 6.264 3.904 1.00 0.00 H new HETATM 0 HG2 NLE A 10 -3.321 6.721 4.296 1.00 0.00 H new HETATM 0 HE3 NLE A 10 -6.417 6.383 5.754 1.00 0.00 H new HETATM 0 HE2 NLE A 10 -4.888 5.976 6.570 1.00 0.00 H new HETATM 0 HE1 NLE A 10 -5.919 7.277 7.210 1.00 0.00 H new HETATM 0 HD3 NLE A 10 -3.983 8.233 5.970 1.00 0.00 H new HETATM 0 HD2 NLE A 10 -5.487 8.634 5.167 1.00 0.00 H new HETATM 0 HB3 NLE A 10 -5.337 8.502 2.817 1.00 0.00 H new HETATM 0 HB2 NLE A 10 -4.021 7.629 2.057 1.00 0.00 H new HETATM 0 HA NLE A 10 -3.239 9.356 4.385 1.00 0.00 H new ATOM 175 N ILE A 11 -1.999 9.009 1.344 1.00 0.00 N ATOM 176 CA ILE A 11 -0.771 8.771 0.604 1.00 0.00 C ATOM 177 C ILE A 11 0.237 9.876 0.928 1.00 0.00 C ATOM 178 O ILE A 11 0.714 9.973 2.058 1.00 0.00 O ATOM 179 CB ILE A 11 -1.066 8.627 -0.891 1.00 0.00 C ATOM 180 CG1 ILE A 11 -2.112 7.538 -1.141 1.00 0.00 C ATOM 181 CG2 ILE A 11 0.220 8.378 -1.681 1.00 0.00 C ATOM 182 CD1 ILE A 11 -3.411 8.140 -1.679 1.00 0.00 C ATOM 0 H ILE A 11 -2.823 9.164 0.764 1.00 0.00 H new ATOM 0 HA ILE A 11 -0.319 7.827 0.909 1.00 0.00 H new ATOM 0 HB ILE A 11 -1.487 9.566 -1.249 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -1.722 6.810 -1.853 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -2.312 7.001 -0.214 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -0.017 8.279 -2.740 1.00 0.00 H new ATOM 0 HG22 ILE A 11 0.903 9.216 -1.538 1.00 0.00 H new ATOM 0 HG23 ILE A 11 0.692 7.461 -1.328 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -4.138 7.345 -1.848 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -3.811 8.849 -0.954 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -3.211 8.655 -2.619 1.00 0.00 H new ATOM 193 N GLU A 12 0.531 10.680 -0.083 1.00 0.00 N ATOM 194 CA GLU A 12 1.474 11.773 0.080 1.00 0.00 C ATOM 195 C GLU A 12 2.501 11.431 1.159 1.00 0.00 C ATOM 196 O GLU A 12 3.507 10.781 0.881 1.00 0.00 O ATOM 197 CB GLU A 12 0.747 13.079 0.408 1.00 0.00 C ATOM 198 CG GLU A 12 0.036 13.636 -0.827 1.00 0.00 C ATOM 199 CD GLU A 12 0.173 15.159 -0.898 1.00 0.00 C ATOM 200 OE1 GLU A 12 1.325 15.618 -1.055 1.00 0.00 O ATOM 201 OE2 GLU A 12 -0.877 15.829 -0.793 1.00 0.00 O ATOM 0 H GLU A 12 0.133 10.596 -1.018 1.00 0.00 H new ATOM 0 HA GLU A 12 2.002 11.916 -0.863 1.00 0.00 H new ATOM 0 HB2 GLU A 12 0.021 12.906 1.203 1.00 0.00 H new ATOM 0 HB3 GLU A 12 1.461 13.813 0.783 1.00 0.00 H new ATOM 0 HG2 GLU A 12 0.457 13.187 -1.727 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -1.019 13.363 -0.798 1.00 0.00 H new ATOM 206 N ILE A 13 2.214 11.886 2.371 1.00 0.00 N ATOM 207 CA ILE A 13 3.102 11.636 3.494 1.00 0.00 C ATOM 208 C ILE A 13 3.664 10.218 3.388 1.00 0.00 C ATOM 209 O ILE A 13 4.860 10.035 3.170 1.00 0.00 O ATOM 210 CB ILE A 13 2.383 11.915 4.816 1.00 0.00 C ATOM 211 CG1 ILE A 13 2.297 13.419 5.086 1.00 0.00 C ATOM 212 CG2 ILE A 13 3.049 11.164 5.971 1.00 0.00 C ATOM 213 CD1 ILE A 13 3.692 14.028 5.247 1.00 0.00 C ATOM 0 H ILE A 13 1.379 12.426 2.599 1.00 0.00 H new ATOM 0 HA ILE A 13 3.951 12.319 3.468 1.00 0.00 H new ATOM 0 HB ILE A 13 1.362 11.542 4.735 1.00 0.00 H new ATOM 0 HG12 ILE A 13 1.774 13.910 4.265 1.00 0.00 H new ATOM 0 HG13 ILE A 13 1.712 13.597 5.988 1.00 0.00 H new ATOM 0 HG21 ILE A 13 2.519 11.379 6.899 1.00 0.00 H new ATOM 0 HG22 ILE A 13 3.016 10.092 5.775 1.00 0.00 H new ATOM 0 HG23 ILE A 13 4.087 11.485 6.063 1.00 0.00 H new ATOM 0 HD11 ILE A 13 3.602 15.097 5.438 1.00 0.00 H new ATOM 0 HD12 ILE A 13 4.203 13.552 6.084 1.00 0.00 H new ATOM 0 HD13 ILE A 13 4.266 13.869 4.334 1.00 0.00 H new ATOM 224 N GLU A 14 2.775 9.248 3.547 1.00 0.00 N ATOM 225 CA GLU A 14 3.168 7.851 3.473 1.00 0.00 C ATOM 226 C GLU A 14 4.192 7.648 2.355 1.00 0.00 C ATOM 227 O GLU A 14 5.190 6.953 2.541 1.00 0.00 O ATOM 228 CB GLU A 14 1.949 6.949 3.270 1.00 0.00 C ATOM 229 CG GLU A 14 1.374 6.496 4.614 1.00 0.00 C ATOM 230 CD GLU A 14 0.994 5.014 4.575 1.00 0.00 C ATOM 231 OE1 GLU A 14 0.130 4.672 3.737 1.00 0.00 O ATOM 232 OE2 GLU A 14 1.574 4.257 5.383 1.00 0.00 O ATOM 0 H GLU A 14 1.783 9.402 3.727 1.00 0.00 H new ATOM 0 HA GLU A 14 3.631 7.572 4.420 1.00 0.00 H new ATOM 0 HB2 GLU A 14 1.186 7.484 2.705 1.00 0.00 H new ATOM 0 HB3 GLU A 14 2.231 6.078 2.678 1.00 0.00 H new ATOM 0 HG2 GLU A 14 2.106 6.667 5.403 1.00 0.00 H new ATOM 0 HG3 GLU A 14 0.496 7.094 4.858 1.00 0.00 H new ATOM 237 N LYS A 15 3.910 8.266 1.217 1.00 0.00 N ATOM 238 CA LYS A 15 4.795 8.162 0.069 1.00 0.00 C ATOM 239 C LYS A 15 6.091 8.921 0.358 1.00 0.00 C ATOM 240 O LYS A 15 7.180 8.358 0.263 1.00 0.00 O ATOM 241 CB LYS A 15 4.081 8.625 -1.202 1.00 0.00 C ATOM 242 CG LYS A 15 3.889 7.462 -2.179 1.00 0.00 C ATOM 243 CD LYS A 15 2.855 6.466 -1.649 1.00 0.00 C ATOM 244 CE LYS A 15 2.010 5.896 -2.789 1.00 0.00 C ATOM 245 NZ LYS A 15 2.780 4.886 -3.551 1.00 0.00 N ATOM 0 H LYS A 15 3.081 8.841 1.066 1.00 0.00 H new ATOM 0 HA LYS A 15 5.068 7.122 -0.108 1.00 0.00 H new ATOM 0 HB2 LYS A 15 3.112 9.051 -0.944 1.00 0.00 H new ATOM 0 HB3 LYS A 15 4.659 9.415 -1.681 1.00 0.00 H new ATOM 0 HG2 LYS A 15 3.567 7.845 -3.147 1.00 0.00 H new ATOM 0 HG3 LYS A 15 4.840 6.954 -2.337 1.00 0.00 H new ATOM 0 HD2 LYS A 15 3.361 5.655 -1.126 1.00 0.00 H new ATOM 0 HD3 LYS A 15 2.208 6.959 -0.923 1.00 0.00 H new ATOM 0 HE2 LYS A 15 1.104 5.443 -2.387 1.00 0.00 H new ATOM 0 HE3 LYS A 15 1.696 6.700 -3.454 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 2.191 4.509 -4.321 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 3.632 5.328 -3.951 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 3.058 4.110 -2.917 1.00 0.00 H new ATOM 255 N GLN A 16 5.930 10.190 0.706 1.00 0.00 N ATOM 256 CA GLN A 16 7.074 11.033 1.009 1.00 0.00 C ATOM 257 C GLN A 16 8.056 10.290 1.918 1.00 0.00 C ATOM 258 O GLN A 16 9.227 10.134 1.576 1.00 0.00 O ATOM 259 CB GLN A 16 6.630 12.352 1.645 1.00 0.00 C ATOM 260 CG GLN A 16 7.067 13.546 0.795 1.00 0.00 C ATOM 261 CD GLN A 16 6.254 14.795 1.143 1.00 0.00 C ATOM 262 OE1 GLN A 16 6.611 15.578 2.007 1.00 0.00 O ATOM 263 NE2 GLN A 16 5.145 14.935 0.423 1.00 0.00 N ATOM 0 H GLN A 16 5.025 10.654 0.785 1.00 0.00 H new ATOM 0 HA GLN A 16 7.583 11.271 0.075 1.00 0.00 H new ATOM 0 HB2 GLN A 16 5.546 12.359 1.757 1.00 0.00 H new ATOM 0 HB3 GLN A 16 7.055 12.438 2.645 1.00 0.00 H new ATOM 0 HG2 GLN A 16 8.127 13.742 0.955 1.00 0.00 H new ATOM 0 HG3 GLN A 16 6.942 13.310 -0.262 1.00 0.00 H new ATOM 0 HE21 GLN A 16 4.906 14.241 -0.285 1.00 0.00 H new ATOM 0 HE22 GLN A 16 4.534 15.736 0.579 1.00 0.00 H new ATOM 270 N GLU A 17 7.541 9.850 3.057 1.00 0.00 N ATOM 271 CA GLU A 17 8.358 9.127 4.017 1.00 0.00 C ATOM 272 C GLU A 17 8.837 7.804 3.416 1.00 0.00 C ATOM 273 O GLU A 17 10.030 7.506 3.433 1.00 0.00 O ATOM 274 CB GLU A 17 7.592 8.892 5.321 1.00 0.00 C ATOM 275 CG GLU A 17 8.312 9.542 6.504 1.00 0.00 C ATOM 276 CD GLU A 17 9.512 8.701 6.945 1.00 0.00 C ATOM 277 OE1 GLU A 17 10.549 8.786 6.254 1.00 0.00 O ATOM 278 OE2 GLU A 17 9.364 7.993 7.965 1.00 0.00 O ATOM 0 H GLU A 17 6.569 9.980 3.336 1.00 0.00 H new ATOM 0 HA GLU A 17 9.232 9.734 4.252 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.585 9.301 5.234 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.487 7.822 5.498 1.00 0.00 H new ATOM 0 HG2 GLU A 17 8.646 10.542 6.226 1.00 0.00 H new ATOM 0 HG3 GLU A 17 7.619 9.658 7.337 1.00 0.00 H new ATOM 283 N LYS A 18 7.882 7.046 2.898 1.00 0.00 N ATOM 284 CA LYS A 18 8.191 5.762 2.293 1.00 0.00 C ATOM 285 C LYS A 18 8.843 5.990 0.928 1.00 0.00 C ATOM 286 O LYS A 18 9.526 6.992 0.722 1.00 0.00 O ATOM 287 CB LYS A 18 6.941 4.880 2.238 1.00 0.00 C ATOM 288 CG LYS A 18 6.247 4.829 3.600 1.00 0.00 C ATOM 289 CD LYS A 18 6.560 3.519 4.326 1.00 0.00 C ATOM 290 CE LYS A 18 5.277 2.833 4.799 1.00 0.00 C ATOM 291 NZ LYS A 18 5.346 1.376 4.554 1.00 0.00 N ATOM 0 H LYS A 18 6.893 7.297 2.885 1.00 0.00 H new ATOM 0 HA LYS A 18 8.911 5.217 2.904 1.00 0.00 H new ATOM 0 HB2 LYS A 18 6.251 5.267 1.488 1.00 0.00 H new ATOM 0 HB3 LYS A 18 7.216 3.872 1.928 1.00 0.00 H new ATOM 0 HG2 LYS A 18 6.571 5.673 4.209 1.00 0.00 H new ATOM 0 HG3 LYS A 18 5.170 4.927 3.467 1.00 0.00 H new ATOM 0 HD2 LYS A 18 7.109 2.853 3.660 1.00 0.00 H new ATOM 0 HD3 LYS A 18 7.206 3.718 5.181 1.00 0.00 H new ATOM 0 HE2 LYS A 18 5.128 3.022 5.862 1.00 0.00 H new ATOM 0 HE3 LYS A 18 4.418 3.255 4.277 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 4.467 0.927 4.881 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 5.466 1.200 3.536 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 6.153 0.975 5.072 1.00 0.00 H new ATOM 301 N GLU A 19 8.608 5.045 0.030 1.00 0.00 N ATOM 302 CA GLU A 19 9.164 5.130 -1.310 1.00 0.00 C ATOM 303 C GLU A 19 10.690 5.034 -1.258 1.00 0.00 C ATOM 304 O GLU A 19 11.264 4.011 -1.627 1.00 0.00 O ATOM 305 CB GLU A 19 8.718 6.417 -2.008 1.00 0.00 C ATOM 306 CG GLU A 19 7.214 6.396 -2.287 1.00 0.00 C ATOM 307 CD GLU A 19 6.886 7.151 -3.577 1.00 0.00 C ATOM 308 OE1 GLU A 19 7.254 8.343 -3.646 1.00 0.00 O ATOM 309 OE2 GLU A 19 6.274 6.517 -4.465 1.00 0.00 O ATOM 0 H GLU A 19 8.040 4.216 0.204 1.00 0.00 H new ATOM 0 HA GLU A 19 8.787 4.290 -1.893 1.00 0.00 H new ATOM 0 HB2 GLU A 19 8.964 7.277 -1.385 1.00 0.00 H new ATOM 0 HB3 GLU A 19 9.264 6.535 -2.944 1.00 0.00 H new ATOM 0 HG2 GLU A 19 6.870 5.365 -2.367 1.00 0.00 H new ATOM 0 HG3 GLU A 19 6.679 6.847 -1.451 1.00 0.00 H new ATOM 314 N LYS A 20 11.303 6.115 -0.799 1.00 0.00 N ATOM 315 CA LYS A 20 12.752 6.166 -0.694 1.00 0.00 C ATOM 316 C LYS A 20 13.270 4.819 -0.188 1.00 0.00 C ATOM 317 O LYS A 20 14.154 4.219 -0.800 1.00 0.00 O ATOM 318 CB LYS A 20 13.185 7.354 0.166 1.00 0.00 C ATOM 319 CG LYS A 20 13.218 8.644 -0.656 1.00 0.00 C ATOM 320 CD LYS A 20 13.580 9.844 0.221 1.00 0.00 C ATOM 321 CE LYS A 20 12.328 10.476 0.832 1.00 0.00 C ATOM 322 NZ LYS A 20 12.583 10.885 2.231 1.00 0.00 N ATOM 0 H LYS A 20 10.823 6.962 -0.496 1.00 0.00 H new ATOM 0 HA LYS A 20 13.199 6.332 -1.674 1.00 0.00 H new ATOM 0 HB2 LYS A 20 12.498 7.470 1.004 1.00 0.00 H new ATOM 0 HB3 LYS A 20 14.172 7.162 0.587 1.00 0.00 H new ATOM 0 HG2 LYS A 20 13.944 8.547 -1.463 1.00 0.00 H new ATOM 0 HG3 LYS A 20 12.246 8.809 -1.120 1.00 0.00 H new ATOM 0 HD2 LYS A 20 14.256 9.527 1.015 1.00 0.00 H new ATOM 0 HD3 LYS A 20 14.113 10.586 -0.374 1.00 0.00 H new ATOM 0 HE2 LYS A 20 12.027 11.342 0.243 1.00 0.00 H new ATOM 0 HE3 LYS A 20 11.502 9.765 0.800 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 11.723 11.312 2.630 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 12.849 10.052 2.793 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 13.357 11.579 2.254 1.00 0.00 H new ATOM 332 N GLN A 21 12.698 4.380 0.923 1.00 0.00 N ATOM 333 CA GLN A 21 13.091 3.114 1.519 1.00 0.00 C ATOM 334 C GLN A 21 12.519 1.947 0.711 1.00 0.00 C ATOM 335 O GLN A 21 13.178 0.923 0.541 1.00 0.00 O ATOM 336 CB GLN A 21 12.651 3.036 2.981 1.00 0.00 C ATOM 337 CG GLN A 21 13.001 4.324 3.729 1.00 0.00 C ATOM 338 CD GLN A 21 14.391 4.828 3.334 1.00 0.00 C ATOM 339 OE1 GLN A 21 15.326 3.882 3.325 1.00 0.00 O flip ATOM 340 NE2 GLN A 21 14.600 5.997 3.056 1.00 0.00 N flip ATOM 0 H GLN A 21 11.965 4.879 1.427 1.00 0.00 H new ATOM 0 HA GLN A 21 14.179 3.047 1.498 1.00 0.00 H new ATOM 0 HB2 GLN A 21 11.576 2.862 3.032 1.00 0.00 H new ATOM 0 HB3 GLN A 21 13.134 2.187 3.465 1.00 0.00 H new ATOM 0 HG2 GLN A 21 12.257 5.090 3.510 1.00 0.00 H new ATOM 0 HG3 GLN A 21 12.967 4.145 4.804 1.00 0.00 H new ATOM 0 HE21 GLN A 21 13.836 6.672 3.083 1.00 0.00 H new ATOM 0 HE22 GLN A 21 15.539 6.300 2.797 1.00 0.00 H new ATOM 347 N GLN A 22 11.298 2.142 0.234 1.00 0.00 N ATOM 348 CA GLN A 22 10.630 1.119 -0.552 1.00 0.00 C ATOM 349 C GLN A 22 11.480 0.741 -1.765 1.00 0.00 C ATOM 350 O GLN A 22 12.501 1.374 -2.034 1.00 0.00 O ATOM 351 CB GLN A 22 9.235 1.581 -0.981 1.00 0.00 C ATOM 352 CG GLN A 22 8.157 0.627 -0.461 1.00 0.00 C ATOM 353 CD GLN A 22 7.702 1.027 0.944 1.00 0.00 C ATOM 354 OE1 GLN A 22 6.799 1.825 1.127 1.00 0.00 O ATOM 355 NE2 GLN A 22 8.377 0.429 1.922 1.00 0.00 N ATOM 0 H GLN A 22 10.754 2.993 0.377 1.00 0.00 H new ATOM 0 HA GLN A 22 10.508 0.233 0.070 1.00 0.00 H new ATOM 0 HB2 GLN A 22 9.049 2.586 -0.603 1.00 0.00 H new ATOM 0 HB3 GLN A 22 9.184 1.635 -2.068 1.00 0.00 H new ATOM 0 HG2 GLN A 22 7.303 0.633 -1.139 1.00 0.00 H new ATOM 0 HG3 GLN A 22 8.545 -0.392 -0.445 1.00 0.00 H new ATOM 0 HE21 GLN A 22 9.123 -0.230 1.698 1.00 0.00 H new ATOM 0 HE22 GLN A 22 8.149 0.629 2.896 1.00 0.00 H new ATOM 362 N ALA A 23 11.029 -0.287 -2.468 1.00 0.00 N ATOM 363 CA ALA A 23 11.737 -0.757 -3.648 1.00 0.00 C ATOM 364 C ALA A 23 13.035 -1.442 -3.219 1.00 0.00 C ATOM 365 O ALA A 23 13.180 -2.654 -3.367 1.00 0.00 O ATOM 366 CB ALA A 23 11.983 0.418 -4.596 1.00 0.00 C ATOM 0 H ALA A 23 10.182 -0.808 -2.244 1.00 0.00 H new ATOM 0 HA ALA A 23 11.140 -1.492 -4.188 1.00 0.00 H new ATOM 0 HB1 ALA A 23 12.514 0.067 -5.481 1.00 0.00 H new ATOM 0 HB2 ALA A 23 11.028 0.851 -4.894 1.00 0.00 H new ATOM 0 HB3 ALA A 23 12.583 1.175 -4.090 1.00 0.00 H new ATOM 372 N GLU A 24 13.947 -0.636 -2.696 1.00 0.00 N ATOM 373 CA GLU A 24 15.230 -1.149 -2.245 1.00 0.00 C ATOM 374 C GLU A 24 15.047 -2.005 -0.989 1.00 0.00 C ATOM 375 O GLU A 24 15.991 -2.645 -0.528 1.00 0.00 O ATOM 376 CB GLU A 24 16.219 -0.010 -1.992 1.00 0.00 C ATOM 377 CG GLU A 24 17.655 -0.458 -2.272 1.00 0.00 C ATOM 378 CD GLU A 24 17.792 -1.976 -2.137 1.00 0.00 C ATOM 379 OE1 GLU A 24 18.336 -2.462 -1.134 1.00 0.00 O ATOM 0 H GLU A 24 13.823 0.369 -2.574 1.00 0.00 H new ATOM 0 HA GLU A 24 15.645 -1.777 -3.033 1.00 0.00 H new ATOM 0 HB2 GLU A 24 15.969 0.841 -2.626 1.00 0.00 H new ATOM 0 HB3 GLU A 24 16.134 0.327 -0.959 1.00 0.00 H new ATOM 0 HG2 GLU A 24 17.946 -0.151 -3.276 1.00 0.00 H new ATOM 0 HG3 GLU A 24 18.336 0.035 -1.578 1.00 0.00 H new ATOM 386 N ASN A 25 13.827 -1.988 -0.474 1.00 0.00 N ATOM 387 CA ASN A 25 13.509 -2.754 0.720 1.00 0.00 C ATOM 388 C ASN A 25 12.605 -3.929 0.340 1.00 0.00 C ATOM 389 O ASN A 25 12.389 -4.836 1.142 1.00 0.00 O ATOM 390 CB ASN A 25 12.763 -1.896 1.743 1.00 0.00 C ATOM 391 CG ASN A 25 13.685 -1.492 2.896 1.00 0.00 C ATOM 392 OD1 ASN A 25 14.297 -2.318 3.554 1.00 0.00 O ATOM 393 ND2 ASN A 25 13.751 -0.179 3.102 1.00 0.00 N ATOM 0 H ASN A 25 13.047 -1.457 -0.861 1.00 0.00 H new ATOM 0 HA ASN A 25 14.445 -3.103 1.156 1.00 0.00 H new ATOM 0 HB2 ASN A 25 12.370 -1.003 1.257 1.00 0.00 H new ATOM 0 HB3 ASN A 25 11.908 -2.449 2.133 1.00 0.00 H new ATOM 0 HD21 ASN A 25 14.340 0.191 3.848 1.00 0.00 H new ATOM 0 HD22 ASN A 25 13.212 0.457 2.514 1.00 0.00 H new ATOM 399 N ASN A 26 12.100 -3.874 -0.884 1.00 0.00 N ATOM 400 CA ASN A 26 11.224 -4.922 -1.380 1.00 0.00 C ATOM 401 C ASN A 26 12.058 -6.162 -1.713 1.00 0.00 C ATOM 402 O ASN A 26 11.742 -7.264 -1.269 1.00 0.00 O ATOM 403 CB ASN A 26 10.504 -4.481 -2.655 1.00 0.00 C ATOM 404 CG ASN A 26 9.104 -3.949 -2.338 1.00 0.00 C ATOM 405 OD1 ASN A 26 8.126 -4.276 -2.990 1.00 0.00 O ATOM 406 ND2 ASN A 26 9.064 -3.116 -1.302 1.00 0.00 N ATOM 0 H ASN A 26 12.281 -3.120 -1.547 1.00 0.00 H new ATOM 0 HA ASN A 26 10.487 -5.139 -0.607 1.00 0.00 H new ATOM 0 HB2 ASN A 26 11.086 -3.708 -3.157 1.00 0.00 H new ATOM 0 HB3 ASN A 26 10.430 -5.322 -3.345 1.00 0.00 H new ATOM 0 HD21 ASN A 26 8.176 -2.708 -1.009 1.00 0.00 H new ATOM 0 HD22 ASN A 26 9.921 -2.885 -0.800 1.00 0.00 H new ATOM 412 N LYS A 27 13.106 -5.939 -2.493 1.00 0.00 N ATOM 413 CA LYS A 27 13.986 -7.025 -2.891 1.00 0.00 C ATOM 414 C LYS A 27 14.500 -7.743 -1.642 1.00 0.00 C ATOM 415 O LYS A 27 14.874 -8.912 -1.704 1.00 0.00 O ATOM 416 CB LYS A 27 15.098 -6.505 -3.803 1.00 0.00 C ATOM 417 CG LYS A 27 16.161 -5.753 -2.999 1.00 0.00 C ATOM 418 CD LYS A 27 16.189 -4.271 -3.378 1.00 0.00 C ATOM 419 CE LYS A 27 17.475 -3.922 -4.129 1.00 0.00 C ATOM 420 NZ LYS A 27 17.923 -2.554 -3.783 1.00 0.00 N ATOM 0 H LYS A 27 13.365 -5.023 -2.860 1.00 0.00 H new ATOM 0 HA LYS A 27 13.440 -7.762 -3.480 1.00 0.00 H new ATOM 0 HB2 LYS A 27 15.559 -7.339 -4.332 1.00 0.00 H new ATOM 0 HB3 LYS A 27 14.674 -5.844 -4.559 1.00 0.00 H new ATOM 0 HG2 LYS A 27 15.956 -5.856 -1.933 1.00 0.00 H new ATOM 0 HG3 LYS A 27 17.140 -6.197 -3.180 1.00 0.00 H new ATOM 0 HD2 LYS A 27 15.325 -4.034 -3.999 1.00 0.00 H new ATOM 0 HD3 LYS A 27 16.112 -3.660 -2.478 1.00 0.00 H new ATOM 0 HE2 LYS A 27 18.255 -4.641 -3.879 1.00 0.00 H new ATOM 0 HE3 LYS A 27 17.307 -3.995 -5.203 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 18.002 -1.985 -4.650 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 17.232 -2.114 -3.142 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 18.850 -2.601 -3.314 1.00 0.00 H new ATOM 432 N LEU A 28 14.502 -7.012 -0.537 1.00 0.00 N ATOM 433 CA LEU A 28 14.964 -7.564 0.725 1.00 0.00 C ATOM 434 C LEU A 28 13.921 -8.547 1.259 1.00 0.00 C ATOM 435 O LEU A 28 14.269 -9.557 1.869 1.00 0.00 O ATOM 436 CB LEU A 28 15.310 -6.442 1.706 1.00 0.00 C ATOM 437 CG LEU A 28 16.022 -5.226 1.110 1.00 0.00 C ATOM 438 CD1 LEU A 28 16.314 -4.179 2.187 1.00 0.00 C ATOM 439 CD2 LEU A 28 17.287 -5.644 0.359 1.00 0.00 C ATOM 0 H LEU A 28 14.191 -6.042 -0.490 1.00 0.00 H new ATOM 0 HA LEU A 28 15.887 -8.125 0.580 1.00 0.00 H new ATOM 0 HB2 LEU A 28 14.388 -6.103 2.179 1.00 0.00 H new ATOM 0 HB3 LEU A 28 15.939 -6.856 2.494 1.00 0.00 H new ATOM 0 HG LEU A 28 15.355 -4.763 0.383 1.00 0.00 H new ATOM 0 HD11 LEU A 28 16.820 -3.325 1.737 1.00 0.00 H new ATOM 0 HD12 LEU A 28 15.378 -3.849 2.637 1.00 0.00 H new ATOM 0 HD13 LEU A 28 16.952 -4.616 2.955 1.00 0.00 H new ATOM 0 HD21 LEU A 28 17.773 -4.760 -0.054 1.00 0.00 H new ATOM 0 HD22 LEU A 28 17.969 -6.146 1.046 1.00 0.00 H new ATOM 0 HD23 LEU A 28 17.022 -6.324 -0.450 1.00 0.00 H new ATOM 450 N LEU A 29 12.662 -8.217 1.010 1.00 0.00 N ATOM 451 CA LEU A 29 11.565 -9.059 1.458 1.00 0.00 C ATOM 452 C LEU A 29 11.407 -10.238 0.496 1.00 0.00 C ATOM 453 O LEU A 29 11.161 -11.365 0.924 1.00 0.00 O ATOM 454 CB LEU A 29 10.290 -8.231 1.631 1.00 0.00 C ATOM 455 CG LEU A 29 9.259 -8.345 0.506 1.00 0.00 C ATOM 456 CD1 LEU A 29 8.483 -9.660 0.603 1.00 0.00 C ATOM 457 CD2 LEU A 29 8.329 -7.130 0.490 1.00 0.00 C ATOM 0 H LEU A 29 12.377 -7.378 0.504 1.00 0.00 H new ATOM 0 HA LEU A 29 11.782 -9.476 2.441 1.00 0.00 H new ATOM 0 HB2 LEU A 29 9.813 -8.526 2.566 1.00 0.00 H new ATOM 0 HB3 LEU A 29 10.572 -7.183 1.734 1.00 0.00 H new ATOM 0 HG LEU A 29 9.791 -8.356 -0.445 1.00 0.00 H new ATOM 0 HD11 LEU A 29 7.757 -9.715 -0.208 1.00 0.00 H new ATOM 0 HD12 LEU A 29 9.176 -10.498 0.527 1.00 0.00 H new ATOM 0 HD13 LEU A 29 7.962 -9.705 1.559 1.00 0.00 H new ATOM 0 HD21 LEU A 29 7.606 -7.236 -0.319 1.00 0.00 H new ATOM 0 HD22 LEU A 29 7.802 -7.063 1.442 1.00 0.00 H new ATOM 0 HD23 LEU A 29 8.916 -6.225 0.336 1.00 0.00 H new ATOM 468 N LEU A 30 11.555 -9.940 -0.786 1.00 0.00 N ATOM 469 CA LEU A 30 11.432 -10.961 -1.812 1.00 0.00 C ATOM 470 C LEU A 30 12.457 -12.066 -1.550 1.00 0.00 C ATOM 471 O LEU A 30 12.167 -13.246 -1.748 1.00 0.00 O ATOM 472 CB LEU A 30 11.543 -10.338 -3.205 1.00 0.00 C ATOM 473 CG LEU A 30 10.292 -10.425 -4.081 1.00 0.00 C ATOM 474 CD1 LEU A 30 9.791 -9.032 -4.464 1.00 0.00 C ATOM 475 CD2 LEU A 30 10.544 -11.302 -5.310 1.00 0.00 C ATOM 0 H LEU A 30 11.759 -9.005 -1.138 1.00 0.00 H new ATOM 0 HA LEU A 30 10.446 -11.423 -1.773 1.00 0.00 H new ATOM 0 HB2 LEU A 30 11.810 -9.287 -3.091 1.00 0.00 H new ATOM 0 HB3 LEU A 30 12.366 -10.821 -3.732 1.00 0.00 H new ATOM 0 HG LEU A 30 9.502 -10.902 -3.501 1.00 0.00 H new ATOM 0 HD11 LEU A 30 8.901 -9.124 -5.087 1.00 0.00 H new ATOM 0 HD12 LEU A 30 9.546 -8.472 -3.561 1.00 0.00 H new ATOM 0 HD13 LEU A 30 10.568 -8.505 -5.018 1.00 0.00 H new ATOM 0 HD21 LEU A 30 9.639 -11.348 -5.916 1.00 0.00 H new ATOM 0 HD22 LEU A 30 11.355 -10.876 -5.900 1.00 0.00 H new ATOM 0 HD23 LEU A 30 10.817 -12.307 -4.990 1.00 0.00 H new ATOM 486 N ASP A 31 13.633 -11.647 -1.109 1.00 0.00 N ATOM 487 CA ASP A 31 14.702 -12.587 -0.818 1.00 0.00 C ATOM 488 C ASP A 31 14.147 -13.738 0.024 1.00 0.00 C ATOM 489 O ASP A 31 14.168 -14.892 -0.404 1.00 0.00 O ATOM 490 CB ASP A 31 15.824 -11.918 -0.022 1.00 0.00 C ATOM 491 CG ASP A 31 17.112 -12.735 0.093 1.00 0.00 C ATOM 492 OD1 ASP A 31 17.063 -13.777 0.781 1.00 0.00 O ATOM 493 OD2 ASP A 31 18.117 -12.299 -0.510 1.00 0.00 O ATOM 0 H ASP A 31 13.870 -10.668 -0.946 1.00 0.00 H new ATOM 0 HA ASP A 31 15.100 -12.949 -1.766 1.00 0.00 H new ATOM 0 HB2 ASP A 31 16.059 -10.961 -0.488 1.00 0.00 H new ATOM 0 HB3 ASP A 31 15.458 -11.702 0.982 1.00 0.00 H new HETATM 497 N 2ML A 32 13.665 -13.385 1.206 1.00 0.00 N HETATM 498 CA 2ML A 32 13.106 -14.375 2.112 1.00 0.00 C HETATM 499 CB1 2ML A 32 12.643 -13.712 3.411 1.00 0.00 C HETATM 500 CB2 2ML A 32 14.233 -15.355 2.477 1.00 0.00 C HETATM 501 CG 2ML A 32 13.681 -12.844 4.127 1.00 0.00 C HETATM 502 CD1 2ML A 32 13.155 -11.424 4.341 1.00 0.00 C HETATM 503 CD2 2ML A 32 14.127 -13.494 5.439 1.00 0.00 C HETATM 504 C 2ML A 32 12.001 -15.152 1.392 1.00 0.00 C HETATM 505 O 2ML A 32 12.060 -16.377 1.300 1.00 0.00 O HETATM 0 HD23 2ML A 32 13.265 -13.620 6.094 1.00 0.00 H new HETATM 0 HD22 2ML A 32 14.570 -14.468 5.230 1.00 0.00 H new HETATM 0 HD21 2ML A 32 14.864 -12.858 5.928 1.00 0.00 H new HETATM 0 HD13 2ML A 32 12.927 -10.971 3.376 1.00 0.00 H new HETATM 0 HD12 2ML A 32 12.250 -11.459 4.948 1.00 0.00 H new HETATM 0 HD11 2ML A 32 13.912 -10.829 4.852 1.00 0.00 H new HETATM 0 HB23 2ML A 32 14.606 -15.834 1.572 1.00 0.00 H new HETATM 0 HB22 2ML A 32 15.045 -14.812 2.960 1.00 0.00 H new HETATM 0 HB21 2ML A 32 13.849 -16.114 3.158 1.00 0.00 H new HETATM 0 HB12 2ML A 32 11.772 -13.095 3.191 1.00 0.00 H new HETATM 0 HB11 2ML A 32 12.315 -14.493 4.098 1.00 0.00 H new HETATM 0 HG 2ML A 32 14.561 -12.768 3.489 1.00 0.00 H new HETATM 0 H2 2ML A 32 13.703 -12.404 1.483 1.00 0.00 H new ATOM 519 N ILE A 33 11.020 -14.409 0.901 1.00 0.00 N ATOM 520 CA ILE A 33 9.905 -15.014 0.194 1.00 0.00 C ATOM 521 C ILE A 33 10.442 -15.993 -0.852 1.00 0.00 C ATOM 522 O ILE A 33 10.380 -17.207 -0.661 1.00 0.00 O ATOM 523 CB ILE A 33 8.990 -13.933 -0.388 1.00 0.00 C ATOM 524 CG1 ILE A 33 8.386 -13.071 0.723 1.00 0.00 C ATOM 525 CG2 ILE A 33 7.915 -14.550 -1.283 1.00 0.00 C ATOM 526 CD1 ILE A 33 7.509 -13.910 1.654 1.00 0.00 C ATOM 0 H ILE A 33 10.975 -13.393 0.979 1.00 0.00 H new ATOM 0 HA ILE A 33 9.284 -15.589 0.881 1.00 0.00 H new ATOM 0 HB ILE A 33 9.592 -13.275 -1.015 1.00 0.00 H new ATOM 0 HG12 ILE A 33 9.184 -12.600 1.297 1.00 0.00 H new ATOM 0 HG13 ILE A 33 7.793 -12.269 0.284 1.00 0.00 H new ATOM 0 HG21 ILE A 33 7.278 -13.761 -1.684 1.00 0.00 H new ATOM 0 HG22 ILE A 33 8.390 -15.086 -2.105 1.00 0.00 H new ATOM 0 HG23 ILE A 33 7.310 -15.243 -0.699 1.00 0.00 H new ATOM 0 HD11 ILE A 33 7.093 -13.273 2.434 1.00 0.00 H new ATOM 0 HD12 ILE A 33 6.698 -14.360 1.082 1.00 0.00 H new ATOM 0 HD13 ILE A 33 8.111 -14.696 2.110 1.00 0.00 H new HETATM 537 N NH2 A 34 10.955 -15.430 -1.935 1.00 0.00 N TER 540 NH2 A 34