USER MOD reduce.3.24.130724 H: found=0, std=0, add=130, rem=0, adj=4 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 HN2 : A 4 CGU N : A 3 CGU C :(H bumps) 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+ -167:sc= 0.441 (180deg=0.0269) USER MOD Single : A 8 LYS NZ :NH3+ -120:sc= -2.61! (180deg=-7.92!) USER MOD Single : A 18 ASN :FLIP amide:sc= -4.42! 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 7.248 11.274 2.613 1.00 1.23 N ATOM 2 CA GLY A 1 8.005 10.075 3.100 1.00 0.91 C ATOM 3 C GLY A 1 7.627 8.880 2.230 1.00 0.73 C ATOM 4 O GLY A 1 8.469 8.200 1.675 1.00 0.56 O ATOM 0 H1 GLY A 1 7.648 12.134 3.040 1.00 1.23 H new ATOM 0 H2 GLY A 1 7.322 11.334 1.577 1.00 1.23 H new ATOM 0 H3 GLY A 1 6.248 11.186 2.884 1.00 1.23 H new ATOM 0 HA2 GLY A 1 9.078 10.257 3.048 1.00 0.91 H new ATOM 0 HA3 GLY A 1 7.766 9.874 4.144 1.00 0.91 H new ATOM 10 N GLU A 2 6.353 8.661 2.090 1.00 0.88 N ATOM 11 CA GLU A 2 5.830 7.559 1.239 1.00 0.85 C ATOM 12 C GLU A 2 6.647 7.446 -0.058 1.00 0.70 C ATOM 13 O GLU A 2 7.112 6.382 -0.417 1.00 0.54 O ATOM 14 CB GLU A 2 4.359 7.871 0.908 1.00 1.17 C ATOM 15 CG GLU A 2 4.225 9.234 0.183 1.00 1.35 C ATOM 16 CD GLU A 2 5.143 10.295 0.814 1.00 1.33 C ATOM 17 OE1 GLU A 2 6.097 10.687 0.163 1.00 1.42 O ATOM 18 OE2 GLU A 2 4.907 10.673 1.952 1.00 1.30 O1- ATOM 0 H GLU A 2 5.629 9.218 2.545 1.00 0.88 H new ATOM 0 HA GLU A 2 5.909 6.610 1.770 1.00 0.85 H new ATOM 0 HB2 GLU A 2 3.949 7.080 0.280 1.00 1.17 H new ATOM 0 HB3 GLU A 2 3.772 7.885 1.826 1.00 1.17 H new ATOM 0 HG2 GLU A 2 4.475 9.114 -0.871 1.00 1.35 H new ATOM 0 HG3 GLU A 2 3.190 9.572 0.228 1.00 1.35 H new HETATM 25 N CGU A 3 6.831 8.534 -0.757 1.00 0.85 N HETATM 26 CA CGU A 3 7.615 8.488 -2.017 1.00 0.85 C HETATM 27 C CGU A 3 9.058 8.110 -1.687 1.00 0.58 C HETATM 28 O CGU A 3 9.608 7.198 -2.269 1.00 0.47 O HETATM 29 CB CGU A 3 7.572 9.848 -2.725 1.00 1.21 C HETATM 30 CG CGU A 3 8.341 9.730 -4.049 1.00 1.31 C HETATM 31 CD1 CGU A 3 7.615 8.777 -5.010 1.00 1.21 C HETATM 32 CD2 CGU A 3 8.470 11.091 -4.744 1.00 1.22 C HETATM 33 OE11 CGU A 3 8.245 8.355 -5.967 1.00 1.33 O HETATM 34 OE12 CGU A 3 6.449 8.498 -4.790 1.00 1.12 O HETATM 35 OE21 CGU A 3 8.866 11.095 -5.906 1.00 1.58 O HETATM 36 OE22 CGU A 3 8.185 12.097 -4.118 1.00 0.88 O HETATM 0 HG CGU A 3 9.332 9.347 -3.807 1.00 1.31 H new HETATM 0 HB3 CGU A 3 6.540 10.146 -2.911 1.00 1.21 H new HETATM 0 HB2 CGU A 3 8.018 10.618 -2.095 1.00 1.21 H new HETATM 0 HA CGU A 3 7.184 7.744 -2.687 1.00 0.85 H new HETATM 42 N CGU A 4 9.668 8.771 -0.732 1.00 0.61 N HETATM 43 CA CGU A 4 11.059 8.391 -0.359 1.00 0.64 C HETATM 44 C CGU A 4 11.020 6.913 -0.002 1.00 0.44 C HETATM 45 O CGU A 4 11.829 6.129 -0.455 1.00 0.67 O HETATM 46 CB CGU A 4 11.535 9.220 0.843 1.00 0.92 C HETATM 47 CG CGU A 4 12.732 8.528 1.524 1.00 1.16 C HETATM 48 CD1 CGU A 4 13.809 8.172 0.488 1.00 1.43 C HETATM 49 CD2 CGU A 4 13.354 9.465 2.568 1.00 1.45 C HETATM 50 OE11 CGU A 4 14.175 9.038 -0.289 1.00 1.57 O HETATM 51 OE12 CGU A 4 14.254 7.033 0.492 1.00 1.63 O HETATM 52 OE21 CGU A 4 13.587 10.619 2.242 1.00 2.38 O HETATM 53 OE22 CGU A 4 13.588 9.011 3.676 1.00 1.10 O HETATM 0 HG CGU A 4 12.370 7.618 2.003 1.00 1.16 H new HETATM 0 HB3 CGU A 4 11.821 10.219 0.515 1.00 0.92 H new HETATM 0 HB2 CGU A 4 10.720 9.340 1.557 1.00 0.92 H new HETATM 0 HA CGU A 4 11.753 8.580 -1.178 1.00 0.64 H new ATOM 59 N LEU A 5 10.043 6.521 0.772 1.00 0.24 N ATOM 60 CA LEU A 5 9.905 5.085 1.122 1.00 0.45 C ATOM 61 C LEU A 5 9.695 4.311 -0.179 1.00 0.61 C ATOM 62 O LEU A 5 10.336 3.301 -0.422 1.00 0.88 O ATOM 63 CB LEU A 5 8.703 4.893 2.051 1.00 0.55 C ATOM 64 CG LEU A 5 9.006 5.526 3.411 1.00 0.52 C ATOM 65 CD1 LEU A 5 7.722 5.605 4.237 1.00 0.72 C ATOM 66 CD2 LEU A 5 10.031 4.668 4.157 1.00 0.74 C ATOM 0 H LEU A 5 9.336 7.136 1.175 1.00 0.24 H new ATOM 0 HA LEU A 5 10.795 4.725 1.638 1.00 0.45 H new ATOM 0 HB2 LEU A 5 7.815 5.350 1.614 1.00 0.55 H new ATOM 0 HB3 LEU A 5 8.488 3.831 2.171 1.00 0.55 H new ATOM 0 HG LEU A 5 9.406 6.529 3.260 1.00 0.52 H new ATOM 0 HD11 LEU A 5 7.939 6.056 5.205 1.00 0.72 H new ATOM 0 HD12 LEU A 5 6.987 6.214 3.710 1.00 0.72 H new ATOM 0 HD13 LEU A 5 7.323 4.602 4.386 1.00 0.72 H new ATOM 0 HD21 LEU A 5 10.247 5.119 5.126 1.00 0.74 H new ATOM 0 HD22 LEU A 5 9.628 3.666 4.305 1.00 0.74 H new ATOM 0 HD23 LEU A 5 10.949 4.607 3.572 1.00 0.74 H new ATOM 78 N ALA A 6 8.823 4.798 -1.037 1.00 0.51 N ATOM 79 CA ALA A 6 8.603 4.105 -2.341 1.00 0.72 C ATOM 80 C ALA A 6 9.929 4.094 -3.108 1.00 0.81 C ATOM 81 O ALA A 6 10.294 3.116 -3.727 1.00 1.10 O ATOM 82 CB ALA A 6 7.537 4.851 -3.154 1.00 0.65 C ATOM 0 H ALA A 6 8.262 5.637 -0.888 1.00 0.51 H new ATOM 0 HA ALA A 6 8.259 3.085 -2.171 1.00 0.72 H new ATOM 0 HB1 ALA A 6 7.381 4.341 -4.104 1.00 0.65 H new ATOM 0 HB2 ALA A 6 6.601 4.871 -2.595 1.00 0.65 H new ATOM 0 HB3 ALA A 6 7.870 5.872 -3.341 1.00 0.65 H new HETATM 88 N CGU A 7 10.667 5.173 -3.040 1.00 0.72 N HETATM 89 CA CGU A 7 11.990 5.236 -3.728 1.00 1.00 C HETATM 90 C CGU A 7 13.032 4.581 -2.819 1.00 1.01 C HETATM 91 O CGU A 7 14.220 4.835 -2.915 1.00 1.31 O HETATM 92 CB CGU A 7 12.384 6.697 -3.962 1.00 1.13 C HETATM 93 CG CGU A 7 11.290 7.435 -4.759 1.00 0.75 C HETATM 94 CD1 CGU A 7 11.472 8.957 -4.596 1.00 0.98 C HETATM 95 CD2 CGU A 7 11.371 7.079 -6.259 1.00 0.67 C HETATM 96 OE11 CGU A 7 11.186 9.682 -5.540 1.00 1.37 O HETATM 97 OE12 CGU A 7 11.873 9.375 -3.525 1.00 0.94 O HETATM 98 OE21 CGU A 7 10.612 7.661 -7.029 1.00 1.11 O HETATM 99 OE22 CGU A 7 12.181 6.240 -6.616 1.00 0.51 O HETATM 0 HG CGU A 7 10.318 7.128 -4.374 1.00 0.75 H new HETATM 0 HB3 CGU A 7 12.542 7.194 -3.005 1.00 1.13 H new HETATM 0 HB2 CGU A 7 13.329 6.742 -4.504 1.00 1.13 H new HETATM 0 HA CGU A 7 11.935 4.722 -4.687 1.00 1.00 H new ATOM 105 N LYS A 8 12.589 3.757 -1.916 1.00 0.76 N ATOM 106 CA LYS A 8 13.533 3.091 -0.981 1.00 0.77 C ATOM 107 C LYS A 8 13.193 1.618 -0.843 1.00 0.69 C ATOM 108 O LYS A 8 13.990 0.762 -1.165 1.00 0.64 O ATOM 109 CB LYS A 8 13.440 3.736 0.396 1.00 0.88 C ATOM 110 CG LYS A 8 14.604 3.224 1.238 1.00 0.86 C ATOM 111 CD LYS A 8 15.743 4.257 1.224 1.00 0.98 C ATOM 112 CE LYS A 8 16.272 4.475 -0.203 1.00 1.01 C ATOM 113 NZ LYS A 8 15.413 5.466 -0.925 1.00 1.41 N1+ ATOM 0 H LYS A 8 11.607 3.514 -1.784 1.00 0.76 H new ATOM 0 HA LYS A 8 14.541 3.199 -1.382 1.00 0.77 H new ATOM 0 HB2 LYS A 8 13.480 4.822 0.311 1.00 0.88 H new ATOM 0 HB3 LYS A 8 12.490 3.488 0.869 1.00 0.88 H new ATOM 0 HG2 LYS A 8 14.275 3.044 2.261 1.00 0.86 H new ATOM 0 HG3 LYS A 8 14.959 2.271 0.845 1.00 0.86 H new ATOM 0 HD2 LYS A 8 15.386 5.203 1.632 1.00 0.98 H new ATOM 0 HD3 LYS A 8 16.554 3.918 1.868 1.00 0.98 H new ATOM 0 HE2 LYS A 8 17.301 4.832 -0.167 1.00 1.01 H new ATOM 0 HE3 LYS A 8 16.282 3.529 -0.744 1.00 1.01 H new ATOM 0 HZ1 LYS A 8 15.003 5.019 -1.770 1.00 1.41 H new ATOM 0 HZ2 LYS A 8 14.649 5.786 -0.297 1.00 1.41 H new ATOM 0 HZ3 LYS A 8 15.990 6.282 -1.211 1.00 1.41 H new ATOM 127 N ALA A 9 12.033 1.318 -0.325 1.00 0.71 N ATOM 128 CA ALA A 9 11.663 -0.107 -0.122 1.00 0.66 C ATOM 129 C ALA A 9 12.723 -0.724 0.800 1.00 0.62 C ATOM 130 O ALA A 9 13.678 -1.313 0.334 1.00 0.54 O ATOM 131 CB ALA A 9 11.641 -0.837 -1.472 1.00 0.61 C ATOM 0 H ALA A 9 11.329 1.997 -0.035 1.00 0.71 H new ATOM 0 HA ALA A 9 10.672 -0.194 0.323 1.00 0.66 H new ATOM 0 HB1 ALA A 9 11.369 -1.881 -1.317 1.00 0.61 H new ATOM 0 HB2 ALA A 9 10.910 -0.366 -2.129 1.00 0.61 H new ATOM 0 HB3 ALA A 9 12.628 -0.784 -1.931 1.00 0.61 H new ATOM 137 N PRO A 10 12.568 -0.550 2.100 1.00 0.69 N ATOM 138 CA PRO A 10 13.520 -1.043 3.157 1.00 0.67 C ATOM 139 C PRO A 10 14.145 -2.433 2.896 1.00 0.56 C ATOM 140 O PRO A 10 14.823 -2.990 3.745 1.00 0.56 O ATOM 141 CB PRO A 10 12.681 -1.053 4.448 1.00 0.78 C ATOM 142 CG PRO A 10 11.314 -0.561 4.073 1.00 0.85 C ATOM 143 CD PRO A 10 11.447 0.150 2.730 1.00 0.81 C ATOM 0 HA PRO A 10 14.392 -0.391 3.194 1.00 0.67 H new ATOM 0 HB2 PRO A 10 12.630 -2.057 4.869 1.00 0.78 H new ATOM 0 HB3 PRO A 10 13.129 -0.412 5.207 1.00 0.78 H new ATOM 0 HG2 PRO A 10 10.612 -1.392 4.001 1.00 0.85 H new ATOM 0 HG3 PRO A 10 10.927 0.119 4.832 1.00 0.85 H new ATOM 0 HD2 PRO A 10 10.536 0.069 2.138 1.00 0.81 H new ATOM 0 HD3 PRO A 10 11.653 1.213 2.854 1.00 0.81 H new HETATM 151 N CGU A 11 13.958 -2.977 1.734 1.00 0.49 N HETATM 152 CA CGU A 11 14.563 -4.278 1.389 1.00 0.41 C HETATM 153 C CGU A 11 15.891 -3.963 0.696 1.00 0.31 C HETATM 154 O CGU A 11 16.805 -4.766 0.669 1.00 0.25 O HETATM 155 CB CGU A 11 13.599 -5.038 0.463 1.00 0.44 C HETATM 156 CG CGU A 11 14.350 -6.056 -0.411 1.00 0.55 C HETATM 157 CD1 CGU A 11 15.087 -7.097 0.450 1.00 0.61 C HETATM 158 CD2 CGU A 11 13.357 -6.808 -1.314 1.00 0.52 C HETATM 159 OE11 CGU A 11 15.749 -7.943 -0.138 1.00 0.79 O HETATM 160 OE12 CGU A 11 14.977 -7.046 1.667 1.00 0.57 O HETATM 161 OE21 CGU A 11 13.802 -7.679 -2.051 1.00 0.60 O HETATM 162 OE22 CGU A 11 12.175 -6.513 -1.256 1.00 0.49 O HETATM 0 HG CGU A 11 15.073 -5.500 -1.008 1.00 0.55 H new HETATM 0 HB3 CGU A 11 12.847 -5.553 1.061 1.00 0.44 H new HETATM 0 HB2 CGU A 11 13.069 -4.330 -0.174 1.00 0.44 H new HETATM 0 HA CGU A 11 14.743 -4.908 2.261 1.00 0.41 H new ATOM 168 N PHE A 12 16.015 -2.758 0.179 1.00 0.36 N ATOM 169 CA PHE A 12 17.292 -2.347 -0.466 1.00 0.35 C ATOM 170 C PHE A 12 18.352 -2.284 0.634 1.00 0.35 C ATOM 171 O PHE A 12 19.485 -2.691 0.460 1.00 0.33 O ATOM 172 CB PHE A 12 17.126 -0.954 -1.095 1.00 0.47 C ATOM 173 CG PHE A 12 17.307 0.094 -0.021 1.00 0.57 C ATOM 174 CD1 PHE A 12 16.347 0.231 0.988 1.00 0.63 C ATOM 175 CD2 PHE A 12 18.450 0.902 -0.012 1.00 0.66 C ATOM 176 CE1 PHE A 12 16.527 1.170 2.003 1.00 0.75 C ATOM 177 CE2 PHE A 12 18.626 1.849 1.003 1.00 0.77 C ATOM 178 CZ PHE A 12 17.664 1.980 2.011 1.00 0.80 C ATOM 0 H PHE A 12 15.283 -2.048 0.180 1.00 0.36 H new ATOM 0 HA PHE A 12 17.578 -3.052 -1.247 1.00 0.35 H new ATOM 0 HB2 PHE A 12 17.858 -0.810 -1.889 1.00 0.47 H new ATOM 0 HB3 PHE A 12 16.140 -0.861 -1.550 1.00 0.47 H new ATOM 0 HD1 PHE A 12 15.465 -0.392 0.981 1.00 0.63 H new ATOM 0 HD2 PHE A 12 19.195 0.795 -0.787 1.00 0.66 H new ATOM 0 HE1 PHE A 12 15.787 1.271 2.783 1.00 0.75 H new ATOM 0 HE2 PHE A 12 19.504 2.478 1.009 1.00 0.77 H new ATOM 0 HZ PHE A 12 17.801 2.709 2.796 1.00 0.80 H new ATOM 188 N ALA A 13 17.962 -1.782 1.780 1.00 0.44 N ATOM 189 CA ALA A 13 18.895 -1.681 2.928 1.00 0.47 C ATOM 190 C ALA A 13 19.514 -3.054 3.156 1.00 0.33 C ATOM 191 O ALA A 13 20.706 -3.190 3.309 1.00 0.34 O ATOM 192 CB ALA A 13 18.117 -1.250 4.176 1.00 0.61 C ATOM 0 H ALA A 13 17.021 -1.435 1.964 1.00 0.44 H new ATOM 0 HA ALA A 13 19.675 -0.947 2.725 1.00 0.47 H new ATOM 0 HB1 ALA A 13 18.800 -1.175 5.022 1.00 0.61 H new ATOM 0 HB2 ALA A 13 17.652 -0.281 3.998 1.00 0.61 H new ATOM 0 HB3 ALA A 13 17.346 -1.988 4.397 1.00 0.61 H new ATOM 198 N ARG A 14 18.701 -4.079 3.161 1.00 0.27 N ATOM 199 CA ARG A 14 19.236 -5.449 3.359 1.00 0.21 C ATOM 200 C ARG A 14 19.933 -5.910 2.072 1.00 0.17 C ATOM 201 O ARG A 14 20.970 -6.569 2.116 1.00 0.25 O ATOM 202 CB ARG A 14 18.097 -6.413 3.732 1.00 0.34 C ATOM 203 CG ARG A 14 17.243 -5.773 4.821 1.00 0.45 C ATOM 204 CD ARG A 14 16.074 -6.698 5.162 1.00 0.58 C ATOM 205 NE ARG A 14 14.980 -6.504 4.162 1.00 0.63 N ATOM 206 CZ ARG A 14 13.826 -6.060 4.542 1.00 0.75 C ATOM 207 NH1 ARG A 14 12.905 -6.892 4.900 1.00 0.78 N1+ ATOM 208 NH2 ARG A 14 13.593 -4.788 4.563 1.00 0.90 N ATOM 0 H ARG A 14 17.690 -4.021 3.036 1.00 0.27 H new ATOM 0 HA ARG A 14 19.959 -5.445 4.175 1.00 0.21 H new ATOM 0 HB2 ARG A 14 17.487 -6.633 2.856 1.00 0.34 H new ATOM 0 HB3 ARG A 14 18.505 -7.361 4.082 1.00 0.34 H new ATOM 0 HG2 ARG A 14 17.846 -5.589 5.710 1.00 0.45 H new ATOM 0 HG3 ARG A 14 16.869 -4.806 4.484 1.00 0.45 H new ATOM 0 HD2 ARG A 14 16.405 -7.737 5.159 1.00 0.58 H new ATOM 0 HD3 ARG A 14 15.707 -6.483 6.166 1.00 0.58 H new ATOM 0 HE ARG A 14 15.144 -6.722 3.179 1.00 0.63 H new ATOM 0 HH11 ARG A 14 13.089 -7.895 4.882 1.00 0.78 H new ATOM 0 HH12 ARG A 14 11.994 -6.546 5.200 1.00 0.78 H new ATOM 0 HH21 ARG A 14 14.320 -4.132 4.279 1.00 0.90 H new ATOM 0 HH22 ARG A 14 12.682 -4.441 4.863 1.00 0.90 H new HETATM 222 N CGU A 15 19.390 -5.553 0.919 1.00 0.16 N HETATM 223 CA CGU A 15 20.035 -5.974 -0.363 1.00 0.28 C HETATM 224 C CGU A 15 21.455 -5.444 -0.418 1.00 0.37 C HETATM 225 O CGU A 15 22.309 -6.035 -1.040 1.00 0.49 O HETATM 226 CB CGU A 15 19.224 -5.490 -1.567 1.00 0.31 C HETATM 227 CG CGU A 15 17.988 -6.391 -1.706 1.00 0.30 C HETATM 228 CD1 CGU A 15 16.965 -5.791 -2.677 1.00 0.33 C HETATM 229 CD2 CGU A 15 18.394 -7.777 -2.237 1.00 0.48 C HETATM 230 OE11 CGU A 15 16.056 -6.519 -3.057 1.00 0.42 O HETATM 231 OE12 CGU A 15 17.091 -4.627 -3.014 1.00 0.39 O HETATM 232 OE21 CGU A 15 19.482 -7.902 -2.772 1.00 0.60 O HETATM 233 OE22 CGU A 15 17.592 -8.691 -2.108 1.00 0.60 O HETATM 0 HG CGU A 15 17.541 -6.477 -0.716 1.00 0.30 H new HETATM 0 HB3 CGU A 15 18.924 -4.451 -1.430 1.00 0.31 H new HETATM 0 HB2 CGU A 15 19.828 -5.531 -2.473 1.00 0.31 H new HETATM 0 HA CGU A 15 20.064 -7.063 -0.402 1.00 0.28 H new ATOM 239 N LEU A 16 21.738 -4.373 0.267 1.00 0.35 N ATOM 240 CA LEU A 16 23.144 -3.894 0.293 1.00 0.48 C ATOM 241 C LEU A 16 23.729 -4.274 1.643 1.00 0.45 C ATOM 242 O LEU A 16 24.912 -4.468 1.783 1.00 0.55 O ATOM 243 CB LEU A 16 23.267 -2.394 0.077 1.00 0.57 C ATOM 244 CG LEU A 16 22.494 -1.623 1.155 1.00 0.54 C ATOM 245 CD1 LEU A 16 23.404 -1.353 2.357 1.00 0.64 C ATOM 246 CD2 LEU A 16 22.016 -0.289 0.577 1.00 0.68 C ATOM 0 H LEU A 16 21.069 -3.818 0.801 1.00 0.35 H new ATOM 0 HA LEU A 16 23.686 -4.361 -0.529 1.00 0.48 H new ATOM 0 HB2 LEU A 16 24.317 -2.104 0.099 1.00 0.57 H new ATOM 0 HB3 LEU A 16 22.884 -2.131 -0.909 1.00 0.57 H new ATOM 0 HG LEU A 16 21.639 -2.217 1.477 1.00 0.54 H new ATOM 0 HD11 LEU A 16 22.848 -0.805 3.118 1.00 0.64 H new ATOM 0 HD12 LEU A 16 23.750 -2.300 2.771 1.00 0.64 H new ATOM 0 HD13 LEU A 16 24.262 -0.761 2.038 1.00 0.64 H new ATOM 0 HD21 LEU A 16 21.466 0.262 1.340 1.00 0.68 H new ATOM 0 HD22 LEU A 16 22.877 0.297 0.255 1.00 0.68 H new ATOM 0 HD23 LEU A 16 21.364 -0.475 -0.277 1.00 0.68 H new ATOM 258 N ALA A 17 22.895 -4.408 2.640 1.00 0.34 N ATOM 259 CA ALA A 17 23.402 -4.813 3.980 1.00 0.36 C ATOM 260 C ALA A 17 24.340 -5.993 3.772 1.00 0.42 C ATOM 261 O ALA A 17 25.401 -6.066 4.356 1.00 0.50 O ATOM 262 CB ALA A 17 22.239 -5.231 4.884 1.00 0.34 C ATOM 0 H ALA A 17 21.888 -4.255 2.583 1.00 0.34 H new ATOM 0 HA ALA A 17 23.920 -3.982 4.458 1.00 0.36 H new ATOM 0 HB1 ALA A 17 22.624 -5.525 5.860 1.00 0.34 H new ATOM 0 HB2 ALA A 17 21.551 -4.394 5.002 1.00 0.34 H new ATOM 0 HB3 ALA A 17 21.712 -6.073 4.434 1.00 0.34 H new ATOM 268 N ASN A 18 23.969 -6.908 2.909 1.00 0.44 N ATOM 269 CA ASN A 18 24.883 -8.064 2.645 1.00 0.59 C ATOM 270 C ASN A 18 26.102 -7.586 1.823 1.00 0.69 C ATOM 271 O ASN A 18 27.085 -8.287 1.700 1.00 0.82 O ATOM 272 CB ASN A 18 24.140 -9.167 1.882 1.00 0.63 C ATOM 273 CG ASN A 18 23.367 -8.577 0.706 1.00 0.59 C ATOM 274 OD1 ASN A 18 23.453 -7.311 0.453 1.00 0.68 O flip ATOM 275 ND2 ASN A 18 22.676 -9.282 0.007 1.00 0.52 N flip ATOM 0 H ASN A 18 23.093 -6.907 2.386 1.00 0.44 H new ATOM 0 HA ASN A 18 25.225 -8.468 3.598 1.00 0.59 H new ATOM 0 HB2 ASN A 18 24.851 -9.910 1.521 1.00 0.63 H new ATOM 0 HB3 ASN A 18 23.454 -9.683 2.554 1.00 0.63 H new ATOM 0 HD21 ASN A 18 22.605 -10.281 0.202 1.00 0.52 H new ATOM 0 HD22 ASN A 18 22.165 -8.878 -0.778 1.00 0.52 H new ATOM 282 N TYR A 19 26.046 -6.389 1.280 1.00 0.68 N ATOM 283 CA TYR A 19 27.191 -5.840 0.486 1.00 0.82 C ATOM 284 C TYR A 19 26.881 -4.407 0.030 1.00 0.82 C ATOM 285 O TYR A 19 27.604 -3.484 0.339 1.00 0.89 O ATOM 286 CB TYR A 19 27.473 -6.741 -0.731 1.00 0.95 C ATOM 287 CG TYR A 19 26.455 -6.481 -1.817 1.00 0.90 C ATOM 288 CD1 TYR A 19 26.707 -5.512 -2.799 1.00 1.00 C ATOM 289 CD2 TYR A 19 25.250 -7.189 -1.828 1.00 0.79 C ATOM 290 CE1 TYR A 19 25.750 -5.254 -3.788 1.00 1.00 C ATOM 291 CE2 TYR A 19 24.297 -6.933 -2.820 1.00 0.78 C ATOM 292 CZ TYR A 19 24.546 -5.965 -3.797 1.00 0.88 C ATOM 293 OH TYR A 19 23.602 -5.710 -4.769 1.00 0.91 O ATOM 0 H TYR A 19 25.244 -5.763 1.356 1.00 0.68 H new ATOM 0 HA TYR A 19 28.079 -5.819 1.117 1.00 0.82 H new ATOM 0 HB2 TYR A 19 28.477 -6.550 -1.110 1.00 0.95 H new ATOM 0 HB3 TYR A 19 27.439 -7.789 -0.433 1.00 0.95 H new ATOM 0 HD1 TYR A 19 27.638 -4.965 -2.792 1.00 1.00 H new ATOM 0 HD2 TYR A 19 25.054 -7.934 -1.071 1.00 0.79 H new ATOM 0 HE1 TYR A 19 25.942 -4.506 -4.543 1.00 1.00 H new ATOM 0 HE2 TYR A 19 23.368 -7.484 -2.831 1.00 0.78 H new ATOM 0 HH TYR A 19 22.825 -6.291 -4.631 1.00 0.91 H new HETATM 302 N NH2 A 20 25.832 -4.183 -0.691 1.00 0.78 N TER 305 NH2 A 20