USER MOD reduce.3.24.130724 H: found=0, std=0, add=131, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 136 hydrogens (27 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 3 CGUHE22 : A 3 CGUOE22 : A 3 CGU CD2 :(short bond) USER MOD NoAdj-H: A 3 CGUHE12 : A 3 CGUOE12 : A 3 CGU CD1 :(short bond) USER MOD NoAdj-H: A 3 CGU HN2 : A 3 CGU N : A 2 GLU C :(H bumps) USER MOD NoAdj-H: A 3 CGU H : A 3 CGU N : A 2 GLU C :(H bumps) USER MOD NoAdj-H: A 4 CGUHE22 : A 4 CGUOE22 : A 4 CGU CD2 :(short bond) USER MOD NoAdj-H: A 4 CGUHE12 : A 4 CGUOE12 : A 4 CGU CD1 :(short bond) USER MOD NoAdj-H: A 4 CGU H : A 4 CGU N : A 3 CGU C :(H bumps) USER MOD NoAdj-H: A 7 CGUHE22 : A 7 CGUOE22 : A 7 CGU CD2 :(short bond) USER MOD NoAdj-H: A 7 CGUHE12 : A 7 CGUOE12 : A 7 CGU CD1 :(short bond) USER MOD NoAdj-H: A 7 CGU HN2 : A 7 CGU N : A 6 ALA C :(H bumps) USER MOD NoAdj-H: A 7 CGU H : A 7 CGU N : A 6 ALA C :(H bumps) USER MOD NoAdj-H: A 11 CGUHE22 : A 11 CGUOE22 : A 11 CGU CD2 :(short bond) USER MOD NoAdj-H: A 11 CGUHE12 : A 11 CGUOE12 : A 11 CGU CD1 :(short bond) USER MOD NoAdj-H: A 11 CGU HN2 : A 11 CGU N : A 10 PRO C :(H bumps) USER MOD NoAdj-H: A 11 CGU H : A 11 CGU N : A 10 PRO C :(H bumps) USER MOD NoAdj-H: A 15 CGUHE22 : A 15 CGUOE22 : A 15 CGU CD2 :(short bond) USER MOD NoAdj-H: A 15 CGUHE12 : A 15 CGUOE12 : A 15 CGU CD1 :(short bond) USER MOD NoAdj-H: A 15 CGU HN2 : A 15 CGU N : A 14 ARG C :(H bumps) USER MOD NoAdj-H: A 15 CGU H : A 15 CGU N : A 14 ARG C :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 171:sc= -1.49! (180deg=-2.45!) USER MOD Single : A 8 LYS NZ :NH3+ -179:sc= 0.863 (180deg=0.803) USER MOD Single : A 18 ASN : amide:sc= -12.3! C(o=-12!,f=-4.4!) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 9.408 10.612 2.859 1.00 1.23 N ATOM 2 CA GLY A 1 8.047 10.065 3.145 1.00 0.91 C ATOM 3 C GLY A 1 7.682 8.968 2.137 1.00 0.73 C ATOM 4 O GLY A 1 8.529 8.221 1.689 1.00 0.56 O ATOM 0 H1 GLY A 1 9.576 11.451 3.450 1.00 1.23 H new ATOM 0 H2 GLY A 1 10.125 9.889 3.072 1.00 1.23 H new ATOM 0 H3 GLY A 1 9.472 10.877 1.855 1.00 1.23 H new ATOM 0 HA2 GLY A 1 8.017 9.661 4.157 1.00 0.91 H new ATOM 0 HA3 GLY A 1 7.310 10.867 3.100 1.00 0.91 H new ATOM 10 N GLU A 2 6.418 8.866 1.799 1.00 0.88 N ATOM 11 CA GLU A 2 5.948 7.813 0.839 1.00 0.85 C ATOM 12 C GLU A 2 6.908 7.667 -0.353 1.00 0.70 C ATOM 13 O GLU A 2 7.509 6.631 -0.539 1.00 0.54 O ATOM 14 CB GLU A 2 4.553 8.201 0.331 1.00 1.17 C ATOM 15 CG GLU A 2 3.980 7.068 -0.529 1.00 1.35 C ATOM 16 CD GLU A 2 3.892 5.784 0.298 1.00 1.33 C ATOM 17 OE1 GLU A 2 3.142 5.772 1.259 1.00 1.42 O ATOM 18 OE2 GLU A 2 4.583 4.840 -0.043 1.00 1.30 O1- ATOM 0 H GLU A 2 5.681 9.476 2.152 1.00 0.88 H new ATOM 0 HA GLU A 2 5.916 6.855 1.359 1.00 0.85 H new ATOM 0 HB2 GLU A 2 3.891 8.400 1.174 1.00 1.17 H new ATOM 0 HB3 GLU A 2 4.611 9.120 -0.253 1.00 1.17 H new ATOM 0 HG2 GLU A 2 2.992 7.343 -0.897 1.00 1.35 H new ATOM 0 HG3 GLU A 2 4.612 6.907 -1.402 1.00 1.35 H new HETATM 25 N CGU A 3 7.063 8.688 -1.157 1.00 0.85 N HETATM 26 CA CGU A 3 7.990 8.583 -2.325 1.00 0.85 C HETATM 27 C CGU A 3 9.343 8.088 -1.819 1.00 0.58 C HETATM 28 O CGU A 3 9.843 7.073 -2.254 1.00 0.47 O HETATM 29 CB CGU A 3 8.165 9.949 -3.010 1.00 1.21 C HETATM 30 CG CGU A 3 7.414 9.982 -4.358 1.00 1.31 C HETATM 31 CD1 CGU A 3 8.000 11.097 -5.245 1.00 1.21 C HETATM 32 CD2 CGU A 3 7.556 8.639 -5.096 1.00 1.22 C HETATM 33 OE11 CGU A 3 7.692 12.247 -4.990 1.00 1.33 O HETATM 34 OE12 CGU A 3 8.751 10.782 -6.165 1.00 1.12 O HETATM 35 OE21 CGU A 3 8.672 8.284 -5.450 1.00 1.58 O HETATM 36 OE22 CGU A 3 6.546 7.992 -5.301 1.00 0.88 O HETATM 0 HG CGU A 3 6.359 10.169 -4.158 1.00 1.31 H new HETATM 0 HB3 CGU A 3 7.790 10.739 -2.359 1.00 1.21 H new HETATM 0 HB2 CGU A 3 9.224 10.147 -3.173 1.00 1.21 H new HETATM 0 HA CGU A 3 7.574 7.889 -3.055 1.00 0.85 H new HETATM 42 N CGU A 4 9.921 8.786 -0.875 1.00 0.61 N HETATM 43 CA CGU A 4 11.224 8.340 -0.307 1.00 0.64 C HETATM 44 C CGU A 4 11.086 6.872 0.084 1.00 0.44 C HETATM 45 O CGU A 4 11.899 6.047 -0.274 1.00 0.67 O HETATM 46 CB CGU A 4 11.548 9.182 0.929 1.00 0.92 C HETATM 47 CG CGU A 4 12.500 8.424 1.872 1.00 1.16 C HETATM 48 CD1 CGU A 4 13.894 8.295 1.232 1.00 1.43 C HETATM 49 CD2 CGU A 4 12.615 9.193 3.199 1.00 1.45 C HETATM 50 OE11 CGU A 4 14.311 9.226 0.562 1.00 1.57 O HETATM 51 OE12 CGU A 4 14.523 7.264 1.424 1.00 1.63 O HETATM 52 OE21 CGU A 4 11.584 9.630 3.698 1.00 2.38 O HETATM 53 OE22 CGU A 4 13.720 9.331 3.697 1.00 1.10 O HETATM 0 HN2 CGU A 4 9.808 9.747 -1.199 1.00 0.61 H new HETATM 0 HG CGU A 4 12.102 7.426 2.054 1.00 1.16 H new HETATM 0 HB3 CGU A 4 12.005 10.124 0.624 1.00 0.92 H new HETATM 0 HB2 CGU A 4 10.627 9.431 1.457 1.00 0.92 H new HETATM 0 HA CGU A 4 12.027 8.460 -1.035 1.00 0.64 H new ATOM 59 N LEU A 5 10.037 6.538 0.793 1.00 0.24 N ATOM 60 CA LEU A 5 9.827 5.122 1.179 1.00 0.45 C ATOM 61 C LEU A 5 9.629 4.302 -0.105 1.00 0.61 C ATOM 62 O LEU A 5 10.236 3.257 -0.287 1.00 0.88 O ATOM 63 CB LEU A 5 8.609 5.044 2.105 1.00 0.55 C ATOM 64 CG LEU A 5 7.631 3.977 1.630 1.00 0.52 C ATOM 65 CD1 LEU A 5 8.299 2.597 1.636 1.00 0.72 C ATOM 66 CD2 LEU A 5 6.442 3.955 2.579 1.00 0.74 C ATOM 0 H LEU A 5 9.321 7.188 1.118 1.00 0.24 H new ATOM 0 HA LEU A 5 10.684 4.716 1.717 1.00 0.45 H new ATOM 0 HB2 LEU A 5 8.934 4.819 3.121 1.00 0.55 H new ATOM 0 HB3 LEU A 5 8.109 6.012 2.137 1.00 0.55 H new ATOM 0 HG LEU A 5 7.311 4.209 0.614 1.00 0.52 H new ATOM 0 HD11 LEU A 5 7.586 1.846 1.294 1.00 0.72 H new ATOM 0 HD12 LEU A 5 9.162 2.608 0.971 1.00 0.72 H new ATOM 0 HD13 LEU A 5 8.624 2.354 2.648 1.00 0.72 H new ATOM 0 HD21 LEU A 5 5.731 3.196 2.254 1.00 0.74 H new ATOM 0 HD22 LEU A 5 6.785 3.722 3.587 1.00 0.74 H new ATOM 0 HD23 LEU A 5 5.957 4.931 2.577 1.00 0.74 H new ATOM 78 N ALA A 6 8.811 4.784 -1.010 1.00 0.51 N ATOM 79 CA ALA A 6 8.595 4.048 -2.294 1.00 0.72 C ATOM 80 C ALA A 6 9.927 3.954 -3.049 1.00 0.81 C ATOM 81 O ALA A 6 10.229 2.961 -3.680 1.00 1.10 O ATOM 82 CB ALA A 6 7.569 4.803 -3.144 1.00 0.65 C ATOM 0 H ALA A 6 8.285 5.653 -0.915 1.00 0.51 H new ATOM 0 HA ALA A 6 8.223 3.044 -2.089 1.00 0.72 H new ATOM 0 HB1 ALA A 6 7.409 4.269 -4.081 1.00 0.65 H new ATOM 0 HB2 ALA A 6 6.627 4.872 -2.601 1.00 0.65 H new ATOM 0 HB3 ALA A 6 7.940 5.806 -3.357 1.00 0.65 H new HETATM 88 N CGU A 7 10.730 4.983 -2.968 1.00 0.72 N HETATM 89 CA CGU A 7 12.053 4.976 -3.652 1.00 1.00 C HETATM 90 C CGU A 7 13.064 4.270 -2.742 1.00 1.01 C HETATM 91 O CGU A 7 14.234 4.162 -3.052 1.00 1.31 O HETATM 92 CB CGU A 7 12.500 6.426 -3.896 1.00 1.13 C HETATM 93 CG CGU A 7 11.422 7.184 -4.704 1.00 0.75 C HETATM 94 CD1 CGU A 7 11.529 8.701 -4.445 1.00 0.98 C HETATM 95 CD2 CGU A 7 11.595 6.928 -6.215 1.00 0.67 C HETATM 96 OE11 CGU A 7 11.972 9.075 -3.373 1.00 1.37 O HETATM 97 OE12 CGU A 7 11.147 9.467 -5.322 1.00 0.94 O HETATM 98 OE21 CGU A 7 10.804 7.468 -6.984 1.00 1.11 O HETATM 99 OE22 CGU A 7 12.507 6.207 -6.583 1.00 0.51 O HETATM 0 HG CGU A 7 10.446 6.821 -4.383 1.00 0.75 H new HETATM 0 HB3 CGU A 7 12.671 6.927 -2.943 1.00 1.13 H new HETATM 0 HB2 CGU A 7 13.446 6.437 -4.437 1.00 1.13 H new HETATM 0 HA CGU A 7 11.986 4.455 -4.607 1.00 1.00 H new ATOM 105 N LYS A 8 12.604 3.795 -1.613 1.00 0.76 N ATOM 106 CA LYS A 8 13.500 3.093 -0.653 1.00 0.77 C ATOM 107 C LYS A 8 13.246 1.596 -0.710 1.00 0.69 C ATOM 108 O LYS A 8 14.144 0.818 -0.960 1.00 0.64 O ATOM 109 CB LYS A 8 13.207 3.582 0.765 1.00 0.88 C ATOM 110 CG LYS A 8 14.246 2.988 1.713 1.00 0.86 C ATOM 111 CD LYS A 8 15.345 4.024 1.992 1.00 0.98 C ATOM 112 CE LYS A 8 15.892 4.618 0.690 1.00 1.01 C ATOM 113 NZ LYS A 8 16.533 5.929 0.994 1.00 1.41 N1+ ATOM 0 H LYS A 8 11.631 3.866 -1.314 1.00 0.76 H new ATOM 0 HA LYS A 8 14.536 3.302 -0.918 1.00 0.77 H new ATOM 0 HB2 LYS A 8 13.240 4.671 0.803 1.00 0.88 H new ATOM 0 HB3 LYS A 8 12.204 3.282 1.068 1.00 0.88 H new ATOM 0 HG2 LYS A 8 13.771 2.688 2.647 1.00 0.86 H new ATOM 0 HG3 LYS A 8 14.682 2.091 1.274 1.00 0.86 H new ATOM 0 HD2 LYS A 8 14.946 4.821 2.619 1.00 0.98 H new ATOM 0 HD3 LYS A 8 16.156 3.556 2.550 1.00 0.98 H new ATOM 0 HE2 LYS A 8 16.616 3.939 0.240 1.00 1.01 H new ATOM 0 HE3 LYS A 8 15.087 4.750 -0.033 1.00 1.01 H new ATOM 0 HZ1 LYS A 8 16.894 6.351 0.115 1.00 1.41 H new ATOM 0 HZ2 LYS A 8 15.832 6.567 1.422 1.00 1.41 H new ATOM 0 HZ3 LYS A 8 17.321 5.785 1.657 1.00 1.41 H new ATOM 127 N ALA A 9 12.038 1.188 -0.439 1.00 0.71 N ATOM 128 CA ALA A 9 11.732 -0.265 -0.434 1.00 0.66 C ATOM 129 C ALA A 9 12.611 -0.896 0.649 1.00 0.62 C ATOM 130 O ALA A 9 13.672 -1.413 0.360 1.00 0.54 O ATOM 131 CB ALA A 9 12.050 -0.870 -1.808 1.00 0.61 C ATOM 0 H ALA A 9 11.251 1.799 -0.221 1.00 0.71 H new ATOM 0 HA ALA A 9 10.677 -0.449 -0.230 1.00 0.66 H new ATOM 0 HB1 ALA A 9 11.823 -1.936 -1.797 1.00 0.61 H new ATOM 0 HB2 ALA A 9 11.446 -0.378 -2.571 1.00 0.61 H new ATOM 0 HB3 ALA A 9 13.107 -0.726 -2.033 1.00 0.61 H new ATOM 137 N PRO A 10 12.184 -0.809 1.895 1.00 0.69 N ATOM 138 CA PRO A 10 12.923 -1.320 3.101 1.00 0.67 C ATOM 139 C PRO A 10 13.680 -2.649 2.908 1.00 0.56 C ATOM 140 O PRO A 10 14.234 -3.192 3.847 1.00 0.56 O ATOM 141 CB PRO A 10 11.829 -1.468 4.175 1.00 0.78 C ATOM 142 CG PRO A 10 10.545 -1.029 3.535 1.00 0.85 C ATOM 143 CD PRO A 10 10.922 -0.199 2.314 1.00 0.81 C ATOM 0 HA PRO A 10 13.722 -0.625 3.359 1.00 0.67 H new ATOM 0 HB2 PRO A 10 11.759 -2.500 4.518 1.00 0.78 H new ATOM 0 HB3 PRO A 10 12.057 -0.857 5.048 1.00 0.78 H new ATOM 0 HG2 PRO A 10 9.943 -1.890 3.246 1.00 0.85 H new ATOM 0 HG3 PRO A 10 9.947 -0.442 4.232 1.00 0.85 H new ATOM 0 HD2 PRO A 10 10.164 -0.258 1.533 1.00 0.81 H new ATOM 0 HD3 PRO A 10 11.043 0.856 2.562 1.00 0.81 H new HETATM 151 N CGU A 11 13.757 -3.142 1.710 1.00 0.49 N HETATM 152 CA CGU A 11 14.520 -4.375 1.441 1.00 0.41 C HETATM 153 C CGU A 11 15.899 -3.933 0.960 1.00 0.31 C HETATM 154 O CGU A 11 16.866 -4.655 1.066 1.00 0.25 O HETATM 155 CB CGU A 11 13.814 -5.190 0.351 1.00 0.44 C HETATM 156 CG CGU A 11 13.460 -6.580 0.891 1.00 0.55 C HETATM 157 CD1 CGU A 11 12.720 -7.385 -0.187 1.00 0.61 C HETATM 158 CD2 CGU A 11 14.740 -7.331 1.280 1.00 0.52 C HETATM 159 OE11 CGU A 11 11.558 -7.681 0.020 1.00 0.79 O HETATM 160 OE12 CGU A 11 13.333 -7.695 -1.201 1.00 0.57 O HETATM 161 OE21 CGU A 11 15.451 -7.763 0.383 1.00 0.60 O HETATM 162 OE22 CGU A 11 14.990 -7.461 2.466 1.00 0.49 O HETATM 0 HG CGU A 11 12.822 -6.463 1.767 1.00 0.55 H new HETATM 0 HB3 CGU A 11 12.910 -4.675 0.026 1.00 0.44 H new HETATM 0 HB2 CGU A 11 14.459 -5.282 -0.523 1.00 0.44 H new HETATM 0 HA CGU A 11 14.598 -5.001 2.330 1.00 0.41 H new ATOM 168 N PHE A 12 15.989 -2.721 0.454 1.00 0.36 N ATOM 169 CA PHE A 12 17.301 -2.193 -0.015 1.00 0.35 C ATOM 170 C PHE A 12 18.301 -2.253 1.145 1.00 0.35 C ATOM 171 O PHE A 12 19.444 -2.634 0.980 1.00 0.33 O ATOM 172 CB PHE A 12 17.129 -0.732 -0.455 1.00 0.47 C ATOM 173 CG PHE A 12 17.124 0.149 0.774 1.00 0.57 C ATOM 174 CD1 PHE A 12 16.037 0.112 1.654 1.00 0.63 C ATOM 175 CD2 PHE A 12 18.221 0.972 1.053 1.00 0.66 C ATOM 176 CE1 PHE A 12 16.045 0.892 2.809 1.00 0.75 C ATOM 177 CE2 PHE A 12 18.225 1.760 2.209 1.00 0.77 C ATOM 178 CZ PHE A 12 17.136 1.715 3.087 1.00 0.80 C ATOM 0 H PHE A 12 15.204 -2.079 0.348 1.00 0.36 H new ATOM 0 HA PHE A 12 17.664 -2.788 -0.853 1.00 0.35 H new ATOM 0 HB2 PHE A 12 17.939 -0.442 -1.124 1.00 0.47 H new ATOM 0 HB3 PHE A 12 16.198 -0.612 -1.009 1.00 0.47 H new ATOM 0 HD1 PHE A 12 15.190 -0.522 1.438 1.00 0.63 H new ATOM 0 HD2 PHE A 12 19.063 0.999 0.377 1.00 0.66 H new ATOM 0 HE1 PHE A 12 15.206 0.859 3.489 1.00 0.75 H new ATOM 0 HE2 PHE A 12 19.067 2.402 2.423 1.00 0.77 H new ATOM 0 HZ PHE A 12 17.141 2.319 3.982 1.00 0.80 H new ATOM 188 N ALA A 13 17.862 -1.871 2.321 1.00 0.44 N ATOM 189 CA ALA A 13 18.751 -1.880 3.516 1.00 0.47 C ATOM 190 C ALA A 13 19.504 -3.210 3.579 1.00 0.33 C ATOM 191 O ALA A 13 20.717 -3.248 3.619 1.00 0.34 O ATOM 192 CB ALA A 13 17.896 -1.713 4.780 1.00 0.61 C ATOM 0 H ALA A 13 16.911 -1.550 2.501 1.00 0.44 H new ATOM 0 HA ALA A 13 19.468 -1.062 3.449 1.00 0.47 H new ATOM 0 HB1 ALA A 13 18.541 -1.719 5.659 1.00 0.61 H new ATOM 0 HB2 ALA A 13 17.356 -0.767 4.732 1.00 0.61 H new ATOM 0 HB3 ALA A 13 17.183 -2.534 4.848 1.00 0.61 H new ATOM 198 N ARG A 14 18.789 -4.302 3.583 1.00 0.27 N ATOM 199 CA ARG A 14 19.456 -5.629 3.642 1.00 0.21 C ATOM 200 C ARG A 14 20.026 -5.988 2.261 1.00 0.17 C ATOM 201 O ARG A 14 21.089 -6.593 2.157 1.00 0.25 O ATOM 202 CB ARG A 14 18.449 -6.692 4.108 1.00 0.34 C ATOM 203 CG ARG A 14 17.700 -6.155 5.325 1.00 0.45 C ATOM 204 CD ARG A 14 16.628 -7.160 5.758 1.00 0.58 C ATOM 205 NE ARG A 14 15.418 -6.418 6.234 1.00 0.63 N ATOM 206 CZ ARG A 14 14.844 -5.549 5.461 1.00 0.75 C ATOM 207 NH1 ARG A 14 14.121 -5.943 4.470 1.00 0.78 N1+ ATOM 208 NH2 ARG A 14 15.002 -4.288 5.675 1.00 0.90 N ATOM 0 H ARG A 14 17.770 -4.330 3.548 1.00 0.27 H new ATOM 0 HA ARG A 14 20.279 -5.592 4.355 1.00 0.21 H new ATOM 0 HB2 ARG A 14 17.749 -6.927 3.306 1.00 0.34 H new ATOM 0 HB3 ARG A 14 18.966 -7.618 4.360 1.00 0.34 H new ATOM 0 HG2 ARG A 14 18.397 -5.977 6.144 1.00 0.45 H new ATOM 0 HG3 ARG A 14 17.238 -5.197 5.086 1.00 0.45 H new ATOM 0 HD2 ARG A 14 16.365 -7.811 4.924 1.00 0.58 H new ATOM 0 HD3 ARG A 14 17.012 -7.800 6.552 1.00 0.58 H new ATOM 0 HE ARG A 14 15.045 -6.596 7.166 1.00 0.63 H new ATOM 0 HH11 ARG A 14 13.999 -6.940 4.292 1.00 0.78 H new ATOM 0 HH12 ARG A 14 13.670 -5.258 3.863 1.00 0.78 H new ATOM 0 HH21 ARG A 14 15.580 -3.971 6.454 1.00 0.90 H new ATOM 0 HH22 ARG A 14 14.549 -3.607 5.066 1.00 0.90 H new HETATM 222 N CGU A 15 19.345 -5.603 1.197 1.00 0.16 N HETATM 223 CA CGU A 15 19.858 -5.925 -0.167 1.00 0.28 C HETATM 224 C CGU A 15 21.237 -5.315 -0.342 1.00 0.37 C HETATM 225 O CGU A 15 22.045 -5.822 -1.088 1.00 0.49 O HETATM 226 CB CGU A 15 18.893 -5.417 -1.239 1.00 0.31 C HETATM 227 CG CGU A 15 17.639 -6.307 -1.223 1.00 0.30 C HETATM 228 CD1 CGU A 15 16.499 -5.670 -2.031 1.00 0.33 C HETATM 229 CD2 CGU A 15 17.951 -7.685 -1.833 1.00 0.48 C HETATM 230 OE11 CGU A 15 15.558 -6.389 -2.347 1.00 0.42 O HETATM 231 OE12 CGU A 15 16.571 -4.486 -2.306 1.00 0.39 O HETATM 232 OE21 CGU A 15 17.135 -8.580 -1.663 1.00 0.60 O HETATM 233 OE22 CGU A 15 18.985 -7.824 -2.464 1.00 0.60 O HETATM 0 HG CGU A 15 17.332 -6.416 -0.183 1.00 0.30 H new HETATM 0 HB3 CGU A 15 18.624 -4.379 -1.046 1.00 0.31 H new HETATM 0 HB2 CGU A 15 19.367 -5.446 -2.220 1.00 0.31 H new HETATM 0 HA CGU A 15 19.934 -7.007 -0.278 1.00 0.28 H new ATOM 239 N LEU A 16 21.543 -4.275 0.380 1.00 0.35 N ATOM 240 CA LEU A 16 22.916 -3.721 0.295 1.00 0.48 C ATOM 241 C LEU A 16 23.650 -4.146 1.554 1.00 0.45 C ATOM 242 O LEU A 16 24.849 -4.289 1.562 1.00 0.55 O ATOM 243 CB LEU A 16 22.943 -2.204 0.165 1.00 0.57 C ATOM 244 CG LEU A 16 22.281 -1.539 1.378 1.00 0.54 C ATOM 245 CD1 LEU A 16 23.338 -1.211 2.434 1.00 0.64 C ATOM 246 CD2 LEU A 16 21.601 -0.243 0.936 1.00 0.68 C ATOM 0 H LEU A 16 20.910 -3.792 1.017 1.00 0.35 H new ATOM 0 HA LEU A 16 23.393 -4.106 -0.606 1.00 0.48 H new ATOM 0 HB2 LEU A 16 23.974 -1.861 0.075 1.00 0.57 H new ATOM 0 HB3 LEU A 16 22.426 -1.904 -0.746 1.00 0.57 H new ATOM 0 HG LEU A 16 21.544 -2.222 1.801 1.00 0.54 H new ATOM 0 HD11 LEU A 16 22.860 -0.739 3.293 1.00 0.64 H new ATOM 0 HD12 LEU A 16 23.831 -2.129 2.753 1.00 0.64 H new ATOM 0 HD13 LEU A 16 24.077 -0.531 2.010 1.00 0.64 H new ATOM 0 HD21 LEU A 16 21.129 0.232 1.796 1.00 0.68 H new ATOM 0 HD22 LEU A 16 22.345 0.431 0.511 1.00 0.68 H new ATOM 0 HD23 LEU A 16 20.844 -0.467 0.185 1.00 0.68 H new ATOM 258 N ALA A 17 22.930 -4.375 2.623 1.00 0.34 N ATOM 259 CA ALA A 17 23.597 -4.827 3.875 1.00 0.36 C ATOM 260 C ALA A 17 24.564 -5.943 3.499 1.00 0.42 C ATOM 261 O ALA A 17 25.681 -5.996 3.973 1.00 0.50 O ATOM 262 CB ALA A 17 22.560 -5.355 4.870 1.00 0.34 C ATOM 0 H ALA A 17 21.917 -4.269 2.681 1.00 0.34 H new ATOM 0 HA ALA A 17 24.124 -3.996 4.345 1.00 0.36 H new ATOM 0 HB1 ALA A 17 23.063 -5.682 5.780 1.00 0.34 H new ATOM 0 HB2 ALA A 17 21.851 -4.563 5.111 1.00 0.34 H new ATOM 0 HB3 ALA A 17 22.027 -6.197 4.428 1.00 0.34 H new ATOM 268 N ASN A 18 24.152 -6.823 2.619 1.00 0.44 N ATOM 269 CA ASN A 18 25.084 -7.913 2.191 1.00 0.59 C ATOM 270 C ASN A 18 26.181 -7.330 1.271 1.00 0.69 C ATOM 271 O ASN A 18 27.169 -7.978 0.992 1.00 0.82 O ATOM 272 CB ASN A 18 24.313 -9.013 1.452 1.00 0.63 C ATOM 273 CG ASN A 18 23.362 -8.403 0.427 1.00 0.59 C ATOM 274 OD1 ASN A 18 22.603 -9.103 -0.206 1.00 0.68 O ATOM 275 ND2 ASN A 18 23.372 -7.125 0.229 1.00 0.52 N ATOM 0 H ASN A 18 23.229 -6.836 2.185 1.00 0.44 H new ATOM 0 HA ASN A 18 25.549 -8.347 3.076 1.00 0.59 H new ATOM 0 HB2 ASN A 18 25.013 -9.684 0.953 1.00 0.63 H new ATOM 0 HB3 ASN A 18 23.750 -9.614 2.167 1.00 0.63 H new ATOM 0 HD21 ASN A 18 22.742 -6.710 -0.458 1.00 0.52 H new ATOM 0 HD22 ASN A 18 24.010 -6.532 0.760 1.00 0.52 H new ATOM 282 N TYR A 19 26.018 -6.105 0.820 1.00 0.68 N ATOM 283 CA TYR A 19 27.042 -5.452 -0.056 1.00 0.82 C ATOM 284 C TYR A 19 26.623 -4.014 -0.387 1.00 0.82 C ATOM 285 O TYR A 19 27.330 -3.073 -0.089 1.00 0.89 O ATOM 286 CB TYR A 19 27.232 -6.261 -1.354 1.00 0.95 C ATOM 287 CG TYR A 19 26.084 -6.000 -2.303 1.00 0.90 C ATOM 288 CD1 TYR A 19 24.905 -6.741 -2.194 1.00 1.00 C ATOM 289 CD2 TYR A 19 26.192 -4.997 -3.278 1.00 0.79 C ATOM 290 CE1 TYR A 19 23.833 -6.485 -3.055 1.00 1.00 C ATOM 291 CE2 TYR A 19 25.117 -4.742 -4.140 1.00 0.78 C ATOM 292 CZ TYR A 19 23.938 -5.487 -4.026 1.00 0.88 C ATOM 293 OH TYR A 19 22.877 -5.235 -4.870 1.00 0.91 O ATOM 0 H TYR A 19 25.206 -5.524 1.027 1.00 0.68 H new ATOM 0 HA TYR A 19 27.990 -5.425 0.482 1.00 0.82 H new ATOM 0 HB2 TYR A 19 28.175 -5.987 -1.828 1.00 0.95 H new ATOM 0 HB3 TYR A 19 27.289 -7.325 -1.123 1.00 0.95 H new ATOM 0 HD1 TYR A 19 24.821 -7.513 -1.443 1.00 1.00 H new ATOM 0 HD2 TYR A 19 27.102 -4.422 -3.364 1.00 0.79 H new ATOM 0 HE1 TYR A 19 22.923 -7.060 -2.969 1.00 1.00 H new ATOM 0 HE2 TYR A 19 25.198 -3.971 -4.892 1.00 0.78 H new ATOM 0 HH TYR A 19 23.114 -4.510 -5.485 1.00 0.91 H new HETATM 302 N NH2 A 20 25.500 -3.801 -0.992 1.00 0.78 N TER 305 NH2 A 20