USER MOD reduce.3.24.130724 H: found=0, std=0, add=130, rem=0, adj=2 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+ -124:sc= -0.702! (180deg=-2.41!) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 ASN : amide:sc= -12.8! C(o=-13!,f=-4.4!) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 6.761 11.008 2.691 1.00 1.23 N ATOM 2 CA GLY A 1 7.467 9.804 3.230 1.00 0.91 C ATOM 3 C GLY A 1 7.236 8.599 2.309 1.00 0.73 C ATOM 4 O GLY A 1 8.172 7.988 1.829 1.00 0.56 O ATOM 0 H1 GLY A 1 7.443 11.782 2.563 1.00 1.23 H new ATOM 0 H2 GLY A 1 6.327 10.775 1.775 1.00 1.23 H new ATOM 0 H3 GLY A 1 6.022 11.305 3.359 1.00 1.23 H new ATOM 0 HA2 GLY A 1 8.535 10.007 3.315 1.00 0.91 H new ATOM 0 HA3 GLY A 1 7.104 9.579 4.233 1.00 0.91 H new ATOM 10 N GLU A 2 5.997 8.262 2.063 1.00 0.88 N ATOM 11 CA GLU A 2 5.673 7.101 1.173 1.00 0.85 C ATOM 12 C GLU A 2 6.559 7.127 -0.078 1.00 0.70 C ATOM 13 O GLU A 2 7.333 6.224 -0.312 1.00 0.54 O ATOM 14 CB GLU A 2 4.193 7.159 0.747 1.00 1.17 C ATOM 15 CG GLU A 2 3.534 8.473 1.209 1.00 1.35 C ATOM 16 CD GLU A 2 4.378 9.676 0.774 1.00 1.33 C ATOM 17 OE1 GLU A 2 4.678 9.776 -0.402 1.00 1.42 O ATOM 18 OE2 GLU A 2 4.728 10.465 1.637 1.00 1.30 O1- ATOM 0 H GLU A 2 5.184 8.746 2.444 1.00 0.88 H new ATOM 0 HA GLU A 2 5.857 6.180 1.726 1.00 0.85 H new ATOM 0 HB2 GLU A 2 4.120 7.073 -0.337 1.00 1.17 H new ATOM 0 HB3 GLU A 2 3.656 6.310 1.171 1.00 1.17 H new ATOM 0 HG2 GLU A 2 2.532 8.552 0.788 1.00 1.35 H new ATOM 0 HG3 GLU A 2 3.425 8.471 2.293 1.00 1.35 H new HETATM 25 N CGU A 3 6.451 8.152 -0.881 1.00 0.85 N HETATM 26 CA CGU A 3 7.288 8.232 -2.112 1.00 0.85 C HETATM 27 C CGU A 3 8.753 8.038 -1.720 1.00 0.58 C HETATM 28 O CGU A 3 9.423 7.152 -2.208 1.00 0.47 O HETATM 29 CB CGU A 3 7.115 9.604 -2.783 1.00 1.21 C HETATM 30 CG CGU A 3 6.323 9.460 -4.095 1.00 1.31 C HETATM 31 CD1 CGU A 3 6.498 10.728 -4.944 1.00 1.21 C HETATM 32 CD2 CGU A 3 6.831 8.257 -4.906 1.00 1.22 C HETATM 33 OE11 CGU A 3 5.558 11.498 -5.020 1.00 1.33 O HETATM 34 OE12 CGU A 3 7.573 10.906 -5.508 1.00 1.12 O HETATM 35 OE21 CGU A 3 6.082 7.308 -5.052 1.00 1.58 O HETATM 36 OE22 CGU A 3 7.960 8.306 -5.373 1.00 0.88 O HETATM 0 HG CGU A 3 5.273 9.310 -3.845 1.00 1.31 H new HETATM 0 HB3 CGU A 3 6.594 10.283 -2.108 1.00 1.21 H new HETATM 0 HB2 CGU A 3 8.092 10.043 -2.986 1.00 1.21 H new HETATM 0 HA CGU A 3 6.979 7.458 -2.814 1.00 0.85 H new HETATM 42 N CGU A 4 9.245 8.852 -0.825 1.00 0.61 N HETATM 43 CA CGU A 4 10.653 8.715 -0.376 1.00 0.64 C HETATM 44 C CGU A 4 10.885 7.263 0.032 1.00 0.44 C HETATM 45 O CGU A 4 11.863 6.648 -0.346 1.00 0.67 O HETATM 46 CB CGU A 4 10.901 9.639 0.821 1.00 0.92 C HETATM 47 CG CGU A 4 10.505 11.087 0.479 1.00 1.16 C HETATM 48 CD1 CGU A 4 10.698 11.359 -1.023 1.00 1.43 C HETATM 49 CD2 CGU A 4 9.038 11.341 0.877 1.00 1.45 C HETATM 50 OE11 CGU A 4 11.839 11.514 -1.427 1.00 1.57 O HETATM 51 OE12 CGU A 4 9.712 11.410 -1.743 1.00 1.63 O HETATM 52 OE21 CGU A 4 8.812 12.204 1.707 1.00 2.38 O HETATM 53 OE22 CGU A 4 8.164 10.660 0.364 1.00 1.10 O HETATM 0 HG CGU A 4 11.149 11.764 1.040 1.00 1.16 H new HETATM 0 HB3 CGU A 4 10.326 9.292 1.680 1.00 0.92 H new HETATM 0 HB2 CGU A 4 11.953 9.601 1.105 1.00 0.92 H new HETATM 0 HA CGU A 4 11.336 8.991 -1.179 1.00 0.64 H new ATOM 59 N LEU A 5 9.969 6.698 0.776 1.00 0.24 N ATOM 60 CA LEU A 5 10.118 5.274 1.175 1.00 0.45 C ATOM 61 C LEU A 5 9.958 4.416 -0.080 1.00 0.61 C ATOM 62 O LEU A 5 10.712 3.486 -0.307 1.00 0.88 O ATOM 63 CB LEU A 5 9.042 4.904 2.200 1.00 0.55 C ATOM 64 CG LEU A 5 9.323 5.617 3.526 1.00 0.52 C ATOM 65 CD1 LEU A 5 8.089 5.529 4.422 1.00 0.72 C ATOM 66 CD2 LEU A 5 10.503 4.945 4.236 1.00 0.74 C ATOM 0 H LEU A 5 9.129 7.162 1.121 1.00 0.24 H new ATOM 0 HA LEU A 5 11.095 5.107 1.627 1.00 0.45 H new ATOM 0 HB2 LEU A 5 8.058 5.186 1.826 1.00 0.55 H new ATOM 0 HB3 LEU A 5 9.028 3.825 2.353 1.00 0.55 H new ATOM 0 HG LEU A 5 9.563 6.661 3.326 1.00 0.52 H new ATOM 0 HD11 LEU A 5 8.288 6.036 5.366 1.00 0.72 H new ATOM 0 HD12 LEU A 5 7.244 6.005 3.925 1.00 0.72 H new ATOM 0 HD13 LEU A 5 7.853 4.482 4.615 1.00 0.72 H new ATOM 0 HD21 LEU A 5 10.699 5.456 5.179 1.00 0.74 H new ATOM 0 HD22 LEU A 5 10.262 3.900 4.433 1.00 0.74 H new ATOM 0 HD23 LEU A 5 11.388 5.000 3.602 1.00 0.74 H new ATOM 78 N ALA A 6 8.995 4.737 -0.913 1.00 0.51 N ATOM 79 CA ALA A 6 8.806 3.954 -2.169 1.00 0.72 C ATOM 80 C ALA A 6 10.070 4.090 -3.024 1.00 0.81 C ATOM 81 O ALA A 6 10.524 3.143 -3.634 1.00 1.10 O ATOM 82 CB ALA A 6 7.596 4.495 -2.935 1.00 0.65 C ATOM 0 H ALA A 6 8.337 5.504 -0.775 1.00 0.51 H new ATOM 0 HA ALA A 6 8.631 2.904 -1.934 1.00 0.72 H new ATOM 0 HB1 ALA A 6 7.460 3.922 -3.852 1.00 0.65 H new ATOM 0 HB2 ALA A 6 6.704 4.406 -2.315 1.00 0.65 H new ATOM 0 HB3 ALA A 6 7.762 5.543 -3.184 1.00 0.65 H new HETATM 88 N CGU A 7 10.659 5.259 -3.042 1.00 0.72 N HETATM 89 CA CGU A 7 11.912 5.460 -3.824 1.00 1.00 C HETATM 90 C CGU A 7 13.059 4.802 -3.053 1.00 1.01 C HETATM 91 O CGU A 7 14.213 4.899 -3.423 1.00 1.31 O HETATM 92 CB CGU A 7 12.202 6.963 -3.969 1.00 1.13 C HETATM 93 CG CGU A 7 10.998 7.690 -4.599 1.00 0.75 C HETATM 94 CD1 CGU A 7 11.039 9.185 -4.236 1.00 0.98 C HETATM 95 CD2 CGU A 7 11.027 7.571 -6.131 1.00 0.67 C HETATM 96 OE11 CGU A 7 10.051 9.860 -4.485 1.00 1.37 O HETATM 97 OE12 CGU A 7 12.054 9.633 -3.734 1.00 0.94 O HETATM 98 OE21 CGU A 7 11.686 6.675 -6.632 1.00 1.11 O HETATM 99 OE22 CGU A 7 10.376 8.384 -6.781 1.00 0.51 O HETATM 0 HG CGU A 7 10.090 7.226 -4.212 1.00 0.75 H new HETATM 0 HB3 CGU A 7 12.422 7.392 -2.992 1.00 1.13 H new HETATM 0 HB2 CGU A 7 13.087 7.110 -4.588 1.00 1.13 H new HETATM 0 HA CGU A 7 11.809 5.021 -4.816 1.00 1.00 H new ATOM 105 N LYS A 8 12.738 4.140 -1.971 1.00 0.76 N ATOM 106 CA LYS A 8 13.782 3.471 -1.146 1.00 0.77 C ATOM 107 C LYS A 8 13.463 1.993 -0.994 1.00 0.69 C ATOM 108 O LYS A 8 14.278 1.146 -1.301 1.00 0.64 O ATOM 109 CB LYS A 8 13.821 4.110 0.242 1.00 0.88 C ATOM 110 CG LYS A 8 14.935 3.450 1.055 1.00 0.86 C ATOM 111 CD LYS A 8 16.217 4.284 0.926 1.00 0.98 C ATOM 112 CE LYS A 8 16.640 4.370 -0.541 1.00 1.01 C ATOM 113 NZ LYS A 8 18.021 4.926 -0.623 1.00 1.41 N1+ ATOM 0 H LYS A 8 11.785 4.035 -1.622 1.00 0.76 H new ATOM 0 HA LYS A 8 14.746 3.586 -1.641 1.00 0.77 H new ATOM 0 HB2 LYS A 8 13.998 5.182 0.159 1.00 0.88 H new ATOM 0 HB3 LYS A 8 12.861 3.983 0.743 1.00 0.88 H new ATOM 0 HG2 LYS A 8 14.641 3.373 2.102 1.00 0.86 H new ATOM 0 HG3 LYS A 8 15.110 2.435 0.698 1.00 0.86 H new ATOM 0 HD2 LYS A 8 16.051 5.285 1.324 1.00 0.98 H new ATOM 0 HD3 LYS A 8 17.014 3.834 1.517 1.00 0.98 H new ATOM 0 HE2 LYS A 8 16.605 3.382 -1.000 1.00 1.01 H new ATOM 0 HE3 LYS A 8 15.947 5.003 -1.095 1.00 1.01 H new ATOM 0 HZ1 LYS A 8 18.312 4.986 -1.620 1.00 1.41 H new ATOM 0 HZ2 LYS A 8 18.039 5.876 -0.199 1.00 1.41 H new ATOM 0 HZ3 LYS A 8 18.677 4.305 -0.107 1.00 1.41 H new ATOM 127 N ALA A 9 12.303 1.679 -0.487 1.00 0.71 N ATOM 128 CA ALA A 9 11.945 0.250 -0.275 1.00 0.66 C ATOM 129 C ALA A 9 12.988 -0.357 0.671 1.00 0.62 C ATOM 130 O ALA A 9 13.961 -0.935 0.226 1.00 0.54 O ATOM 131 CB ALA A 9 11.955 -0.493 -1.618 1.00 0.61 C ATOM 0 H ALA A 9 11.588 2.351 -0.210 1.00 0.71 H new ATOM 0 HA ALA A 9 10.947 0.164 0.156 1.00 0.66 H new ATOM 0 HB1 ALA A 9 11.692 -1.539 -1.457 1.00 0.61 H new ATOM 0 HB2 ALA A 9 11.230 -0.036 -2.292 1.00 0.61 H new ATOM 0 HB3 ALA A 9 12.950 -0.433 -2.060 1.00 0.61 H new ATOM 137 N PRO A 10 12.796 -0.201 1.967 1.00 0.69 N ATOM 138 CA PRO A 10 13.729 -0.707 3.033 1.00 0.67 C ATOM 139 C PRO A 10 14.354 -2.087 2.748 1.00 0.56 C ATOM 140 O PRO A 10 15.122 -2.600 3.541 1.00 0.56 O ATOM 141 CB PRO A 10 12.858 -0.755 4.302 1.00 0.78 C ATOM 142 CG PRO A 10 11.494 -0.273 3.900 1.00 0.85 C ATOM 143 CD PRO A 10 11.661 0.483 2.586 1.00 0.81 C ATOM 0 HA PRO A 10 14.596 -0.051 3.110 1.00 0.67 H new ATOM 0 HB2 PRO A 10 12.810 -1.768 4.701 1.00 0.78 H new ATOM 0 HB3 PRO A 10 13.278 -0.123 5.085 1.00 0.78 H new ATOM 0 HG2 PRO A 10 10.808 -1.112 3.779 1.00 0.85 H new ATOM 0 HG3 PRO A 10 11.072 0.375 4.668 1.00 0.85 H new ATOM 0 HD2 PRO A 10 10.765 0.424 1.967 1.00 0.81 H new ATOM 0 HD3 PRO A 10 11.866 1.541 2.750 1.00 0.81 H new HETATM 151 N CGU A 11 14.085 -2.660 1.612 1.00 0.49 N HETATM 152 CA CGU A 11 14.699 -3.950 1.252 1.00 0.41 C HETATM 153 C CGU A 11 16.076 -3.631 0.681 1.00 0.31 C HETATM 154 O CGU A 11 16.975 -4.436 0.727 1.00 0.25 O HETATM 155 CB CGU A 11 13.843 -4.652 0.190 1.00 0.44 C HETATM 156 CG CGU A 11 13.347 -6.005 0.721 1.00 0.55 C HETATM 157 CD1 CGU A 11 12.571 -6.741 -0.380 1.00 0.61 C HETATM 158 CD2 CGU A 11 14.537 -6.879 1.146 1.00 0.52 C HETATM 159 OE11 CGU A 11 13.196 -7.165 -1.345 1.00 0.79 O HETATM 160 OE12 CGU A 11 11.369 -6.873 -0.241 1.00 0.57 O HETATM 161 OE21 CGU A 11 15.284 -7.301 0.275 1.00 0.60 O HETATM 162 OE22 CGU A 11 14.676 -7.120 2.334 1.00 0.49 O HETATM 0 HG CGU A 11 12.701 -5.822 1.580 1.00 0.55 H new HETATM 0 HB3 CGU A 11 12.993 -4.024 -0.077 1.00 0.44 H new HETATM 0 HB2 CGU A 11 14.427 -4.801 -0.718 1.00 0.44 H new HETATM 0 HA CGU A 11 14.774 -4.609 2.117 1.00 0.41 H new ATOM 168 N PHE A 12 16.252 -2.433 0.162 1.00 0.36 N ATOM 169 CA PHE A 12 17.582 -2.052 -0.385 1.00 0.35 C ATOM 170 C PHE A 12 18.596 -2.096 0.765 1.00 0.35 C ATOM 171 O PHE A 12 19.705 -2.578 0.619 1.00 0.33 O ATOM 172 CB PHE A 12 17.513 -0.625 -0.955 1.00 0.47 C ATOM 173 CG PHE A 12 17.659 0.363 0.178 1.00 0.57 C ATOM 174 CD1 PHE A 12 16.609 0.546 1.081 1.00 0.63 C ATOM 175 CD2 PHE A 12 18.858 1.065 0.347 1.00 0.66 C ATOM 176 CE1 PHE A 12 16.753 1.428 2.152 1.00 0.75 C ATOM 177 CE2 PHE A 12 19.001 1.954 1.418 1.00 0.77 C ATOM 178 CZ PHE A 12 17.946 2.131 2.321 1.00 0.80 C ATOM 0 H PHE A 12 15.532 -1.713 0.098 1.00 0.36 H new ATOM 0 HA PHE A 12 17.878 -2.736 -1.180 1.00 0.35 H new ATOM 0 HB2 PHE A 12 18.303 -0.474 -1.690 1.00 0.47 H new ATOM 0 HB3 PHE A 12 16.565 -0.470 -1.470 1.00 0.47 H new ATOM 0 HD1 PHE A 12 15.684 0.004 0.950 1.00 0.63 H new ATOM 0 HD2 PHE A 12 19.672 0.921 -0.348 1.00 0.66 H new ATOM 0 HE1 PHE A 12 15.941 1.567 2.850 1.00 0.75 H new ATOM 0 HE2 PHE A 12 19.923 2.502 1.548 1.00 0.77 H new ATOM 0 HZ PHE A 12 18.056 2.814 3.151 1.00 0.80 H new ATOM 188 N ALA A 13 18.203 -1.593 1.911 1.00 0.44 N ATOM 189 CA ALA A 13 19.108 -1.582 3.091 1.00 0.47 C ATOM 190 C ALA A 13 19.690 -2.983 3.288 1.00 0.33 C ATOM 191 O ALA A 13 20.886 -3.170 3.288 1.00 0.34 O ATOM 192 CB ALA A 13 18.312 -1.172 4.337 1.00 0.61 C ATOM 0 H ALA A 13 17.282 -1.186 2.075 1.00 0.44 H new ATOM 0 HA ALA A 13 19.918 -0.870 2.931 1.00 0.47 H new ATOM 0 HB1 ALA A 13 18.973 -1.163 5.204 1.00 0.61 H new ATOM 0 HB2 ALA A 13 17.893 -0.177 4.190 1.00 0.61 H new ATOM 0 HB3 ALA A 13 17.504 -1.885 4.504 1.00 0.61 H new ATOM 198 N ARG A 14 18.850 -3.972 3.447 1.00 0.27 N ATOM 199 CA ARG A 14 19.360 -5.354 3.638 1.00 0.21 C ATOM 200 C ARG A 14 19.920 -5.898 2.311 1.00 0.17 C ATOM 201 O ARG A 14 20.907 -6.628 2.300 1.00 0.25 O ATOM 202 CB ARG A 14 18.230 -6.246 4.162 1.00 0.34 C ATOM 203 CG ARG A 14 17.645 -5.591 5.408 1.00 0.45 C ATOM 204 CD ARG A 14 16.594 -6.512 6.032 1.00 0.58 C ATOM 205 NE ARG A 14 15.322 -6.388 5.264 1.00 0.63 N ATOM 206 CZ ARG A 14 14.335 -7.191 5.493 1.00 0.75 C ATOM 207 NH1 ARG A 14 13.888 -7.340 6.695 1.00 0.78 N1+ ATOM 208 NH2 ARG A 14 13.792 -7.830 4.514 1.00 0.90 N ATOM 0 H ARG A 14 17.834 -3.879 3.452 1.00 0.27 H new ATOM 0 HA ARG A 14 20.169 -5.348 4.369 1.00 0.21 H new ATOM 0 HB2 ARG A 14 17.460 -6.370 3.401 1.00 0.34 H new ATOM 0 HB3 ARG A 14 18.609 -7.240 4.398 1.00 0.34 H new ATOM 0 HG2 ARG A 14 18.437 -5.387 6.129 1.00 0.45 H new ATOM 0 HG3 ARG A 14 17.195 -4.633 5.149 1.00 0.45 H new ATOM 0 HD2 ARG A 14 16.943 -7.545 6.018 1.00 0.58 H new ATOM 0 HD3 ARG A 14 16.431 -6.244 7.076 1.00 0.58 H new ATOM 0 HE ARG A 14 15.230 -5.664 4.552 1.00 0.63 H new ATOM 0 HH11 ARG A 14 14.314 -6.824 7.465 1.00 0.78 H new ATOM 0 HH12 ARG A 14 13.109 -7.974 6.875 1.00 0.78 H new ATOM 0 HH21 ARG A 14 14.141 -7.701 3.564 1.00 0.90 H new ATOM 0 HH22 ARG A 14 13.013 -8.465 4.689 1.00 0.90 H new HETATM 222 N CGU A 15 19.319 -5.539 1.191 1.00 0.16 N HETATM 223 CA CGU A 15 19.832 -6.042 -0.123 1.00 0.28 C HETATM 224 C CGU A 15 21.285 -5.644 -0.287 1.00 0.37 C HETATM 225 O CGU A 15 22.041 -6.330 -0.941 1.00 0.49 O HETATM 226 CB CGU A 15 19.000 -5.494 -1.284 1.00 0.31 C HETATM 227 CG CGU A 15 17.660 -6.243 -1.335 1.00 0.30 C HETATM 228 CD1 CGU A 15 16.666 -5.518 -2.253 1.00 0.33 C HETATM 229 CD2 CGU A 15 17.853 -7.669 -1.874 1.00 0.48 C HETATM 230 OE11 CGU A 15 17.013 -4.476 -2.782 1.00 0.42 O HETATM 231 OE12 CGU A 15 15.564 -6.028 -2.408 1.00 0.39 O HETATM 232 OE21 CGU A 15 18.926 -7.965 -2.371 1.00 0.60 O HETATM 233 OE22 CGU A 15 16.907 -8.441 -1.784 1.00 0.60 O HETATM 0 HG CGU A 15 17.271 -6.278 -0.318 1.00 0.30 H new HETATM 0 HB3 CGU A 15 18.829 -4.425 -1.154 1.00 0.31 H new HETATM 0 HB2 CGU A 15 19.537 -5.619 -2.224 1.00 0.31 H new HETATM 0 HA CGU A 15 19.750 -7.129 -0.135 1.00 0.28 H new ATOM 239 N LEU A 16 21.701 -4.576 0.327 1.00 0.35 N ATOM 240 CA LEU A 16 23.139 -4.214 0.242 1.00 0.48 C ATOM 241 C LEU A 16 23.778 -4.576 1.571 1.00 0.45 C ATOM 242 O LEU A 16 24.947 -4.871 1.644 1.00 0.55 O ATOM 243 CB LEU A 16 23.361 -2.741 -0.051 1.00 0.57 C ATOM 244 CG LEU A 16 22.719 -1.875 1.038 1.00 0.54 C ATOM 245 CD1 LEU A 16 23.739 -1.582 2.141 1.00 0.64 C ATOM 246 CD2 LEU A 16 22.247 -0.558 0.422 1.00 0.68 C ATOM 0 H LEU A 16 21.117 -3.946 0.877 1.00 0.35 H new ATOM 0 HA LEU A 16 23.589 -4.761 -0.587 1.00 0.48 H new ATOM 0 HB2 LEU A 16 24.429 -2.532 -0.107 1.00 0.57 H new ATOM 0 HB3 LEU A 16 22.935 -2.489 -1.022 1.00 0.57 H new ATOM 0 HG LEU A 16 21.871 -2.408 1.467 1.00 0.54 H new ATOM 0 HD11 LEU A 16 23.275 -0.966 2.911 1.00 0.64 H new ATOM 0 HD12 LEU A 16 24.078 -2.520 2.582 1.00 0.64 H new ATOM 0 HD13 LEU A 16 24.591 -1.051 1.717 1.00 0.64 H new ATOM 0 HD21 LEU A 16 21.789 0.061 1.194 1.00 0.68 H new ATOM 0 HD22 LEU A 16 23.099 -0.031 -0.008 1.00 0.68 H new ATOM 0 HD23 LEU A 16 21.515 -0.763 -0.359 1.00 0.68 H new ATOM 258 N ALA A 17 23.008 -4.580 2.628 1.00 0.34 N ATOM 259 CA ALA A 17 23.575 -4.959 3.951 1.00 0.36 C ATOM 260 C ALA A 17 24.387 -6.231 3.747 1.00 0.42 C ATOM 261 O ALA A 17 25.463 -6.387 4.287 1.00 0.50 O ATOM 262 CB ALA A 17 22.450 -5.216 4.957 1.00 0.34 C ATOM 0 H ALA A 17 22.017 -4.338 2.630 1.00 0.34 H new ATOM 0 HA ALA A 17 24.200 -4.156 4.343 1.00 0.36 H new ATOM 0 HB1 ALA A 17 22.879 -5.492 5.920 1.00 0.34 H new ATOM 0 HB2 ALA A 17 21.851 -4.312 5.072 1.00 0.34 H new ATOM 0 HB3 ALA A 17 21.817 -6.027 4.596 1.00 0.34 H new ATOM 268 N ASN A 18 23.892 -7.138 2.936 1.00 0.44 N ATOM 269 CA ASN A 18 24.676 -8.384 2.678 1.00 0.59 C ATOM 270 C ASN A 18 25.871 -8.061 1.751 1.00 0.69 C ATOM 271 O ASN A 18 26.768 -8.862 1.590 1.00 0.82 O ATOM 272 CB ASN A 18 23.786 -9.450 2.029 1.00 0.63 C ATOM 273 CG ASN A 18 22.960 -8.840 0.902 1.00 0.59 C ATOM 274 OD1 ASN A 18 22.111 -9.492 0.336 1.00 0.68 O ATOM 275 ND2 ASN A 18 23.170 -7.614 0.546 1.00 0.52 N ATOM 0 H ASN A 18 22.997 -7.071 2.451 1.00 0.44 H new ATOM 0 HA ASN A 18 25.047 -8.771 3.627 1.00 0.59 H new ATOM 0 HB2 ASN A 18 24.403 -10.259 1.639 1.00 0.63 H new ATOM 0 HB3 ASN A 18 23.125 -9.886 2.778 1.00 0.63 H new ATOM 0 HD21 ASN A 18 22.622 -7.201 -0.208 1.00 0.52 H new ATOM 0 HD22 ASN A 18 23.884 -7.061 1.020 1.00 0.52 H new ATOM 282 N TYR A 19 25.891 -6.883 1.165 1.00 0.68 N ATOM 283 CA TYR A 19 27.020 -6.477 0.268 1.00 0.82 C ATOM 284 C TYR A 19 26.818 -5.037 -0.227 1.00 0.82 C ATOM 285 O TYR A 19 27.649 -4.181 -0.008 1.00 0.89 O ATOM 286 CB TYR A 19 27.124 -7.443 -0.926 1.00 0.95 C ATOM 287 CG TYR A 19 26.050 -7.135 -1.946 1.00 0.90 C ATOM 288 CD1 TYR A 19 26.308 -6.239 -2.994 1.00 1.00 C ATOM 289 CD2 TYR A 19 24.793 -7.733 -1.834 1.00 0.79 C ATOM 290 CE1 TYR A 19 25.303 -5.943 -3.924 1.00 1.00 C ATOM 291 CE2 TYR A 19 23.792 -7.439 -2.766 1.00 0.78 C ATOM 292 CZ TYR A 19 24.046 -6.544 -3.808 1.00 0.88 C ATOM 293 OH TYR A 19 23.054 -6.251 -4.717 1.00 0.91 O ATOM 0 H TYR A 19 25.162 -6.178 1.273 1.00 0.68 H new ATOM 0 HA TYR A 19 27.950 -6.521 0.835 1.00 0.82 H new ATOM 0 HB2 TYR A 19 28.108 -7.357 -1.387 1.00 0.95 H new ATOM 0 HB3 TYR A 19 27.022 -8.472 -0.580 1.00 0.95 H new ATOM 0 HD1 TYR A 19 27.280 -5.778 -3.084 1.00 1.00 H new ATOM 0 HD2 TYR A 19 24.594 -8.423 -1.027 1.00 0.79 H new ATOM 0 HE1 TYR A 19 25.499 -5.251 -4.730 1.00 1.00 H new ATOM 0 HE2 TYR A 19 22.821 -7.905 -2.680 1.00 0.78 H new ATOM 0 HH TYR A 19 22.244 -6.755 -4.492 1.00 0.91 H new HETATM 302 N NH2 A 20 25.748 -4.736 -0.885 1.00 0.78 N TER 305 NH2 A 20