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+ 162:sc= 0.541! (180deg=0.44) USER MOD Single : A 8 LYS NZ :NH3+ -114:sc= -1.41! (180deg=-6.66!) USER MOD Single : A 18 ASN :FLIP amide:sc= -4.37! 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 7.658 10.954 2.730 1.00 1.23 N ATOM 2 CA GLY A 1 7.955 9.603 3.298 1.00 0.91 C ATOM 3 C GLY A 1 7.533 8.522 2.298 1.00 0.73 C ATOM 4 O GLY A 1 8.357 7.805 1.769 1.00 0.56 O ATOM 0 H1 GLY A 1 7.652 11.658 3.495 1.00 1.23 H new ATOM 0 H2 GLY A 1 8.388 11.206 2.033 1.00 1.23 H new ATOM 0 H3 GLY A 1 6.727 10.939 2.266 1.00 1.23 H new ATOM 0 HA2 GLY A 1 9.019 9.515 3.517 1.00 0.91 H new ATOM 0 HA3 GLY A 1 7.424 9.469 4.240 1.00 0.91 H new ATOM 10 N GLU A 2 6.256 8.415 2.029 1.00 0.88 N ATOM 11 CA GLU A 2 5.754 7.396 1.053 1.00 0.85 C ATOM 12 C GLU A 2 6.666 7.360 -0.180 1.00 0.70 C ATOM 13 O GLU A 2 7.282 6.355 -0.479 1.00 0.54 O ATOM 14 CB GLU A 2 4.324 7.756 0.604 1.00 1.17 C ATOM 15 CG GLU A 2 3.926 9.164 1.095 1.00 1.35 C ATOM 16 CD GLU A 2 5.019 10.186 0.760 1.00 1.33 C ATOM 17 OE1 GLU A 2 5.331 10.332 -0.407 1.00 1.42 O ATOM 18 OE2 GLU A 2 5.537 10.794 1.687 1.00 1.30 O1- ATOM 0 H GLU A 2 5.531 8.997 2.448 1.00 0.88 H new ATOM 0 HA GLU A 2 5.752 6.420 1.539 1.00 0.85 H new ATOM 0 HB2 GLU A 2 4.260 7.715 -0.483 1.00 1.17 H new ATOM 0 HB3 GLU A 2 3.621 7.019 0.993 1.00 1.17 H new ATOM 0 HG2 GLU A 2 2.987 9.464 0.631 1.00 1.35 H new ATOM 0 HG3 GLU A 2 3.758 9.145 2.172 1.00 1.35 H new HETATM 25 N CGU A 3 6.753 8.449 -0.894 1.00 0.85 N HETATM 26 CA CGU A 3 7.615 8.493 -2.101 1.00 0.85 C HETATM 27 C CGU A 3 9.044 8.121 -1.701 1.00 0.58 C HETATM 28 O CGU A 3 9.655 7.265 -2.306 1.00 0.47 O HETATM 29 CB CGU A 3 7.589 9.895 -2.726 1.00 1.21 C HETATM 30 CG CGU A 3 8.428 9.874 -4.013 1.00 1.31 C HETATM 31 CD1 CGU A 3 7.781 8.963 -5.063 1.00 1.21 C HETATM 32 CD2 CGU A 3 8.553 11.272 -4.630 1.00 1.22 C HETATM 33 OE11 CGU A 3 8.483 8.582 -5.986 1.00 1.33 O HETATM 34 OE12 CGU A 3 6.601 8.679 -4.945 1.00 1.12 O HETATM 35 OE21 CGU A 3 8.213 12.237 -3.968 1.00 1.58 O HETATM 36 OE22 CGU A 3 8.998 11.346 -5.772 1.00 0.88 O HETATM 0 HG CGU A 3 9.415 9.505 -3.735 1.00 1.31 H new HETATM 0 HB3 CGU A 3 6.564 10.191 -2.948 1.00 1.21 H new HETATM 0 HB2 CGU A 3 7.989 10.629 -2.026 1.00 1.21 H new HETATM 0 HA CGU A 3 7.243 7.784 -2.840 1.00 0.85 H new HETATM 42 N CGU A 4 9.575 8.732 -0.668 1.00 0.61 N HETATM 43 CA CGU A 4 10.951 8.365 -0.231 1.00 0.64 C HETATM 44 C CGU A 4 10.945 6.869 0.042 1.00 0.44 C HETATM 45 O CGU A 4 11.781 6.134 -0.440 1.00 0.67 O HETATM 46 CB CGU A 4 11.332 9.133 1.042 1.00 0.92 C HETATM 47 CG CGU A 4 12.512 8.436 1.751 1.00 1.16 C HETATM 48 CD1 CGU A 4 13.688 8.257 0.776 1.00 1.43 C HETATM 49 CD2 CGU A 4 12.981 9.281 2.948 1.00 1.45 C HETATM 50 OE11 CGU A 4 14.053 9.225 0.127 1.00 1.57 O HETATM 51 OE12 CGU A 4 14.208 7.152 0.696 1.00 1.63 O HETATM 52 OE21 CGU A 4 12.157 9.992 3.510 1.00 2.38 O HETATM 53 OE22 CGU A 4 14.152 9.196 3.290 1.00 1.10 O HETATM 0 HG CGU A 4 12.176 7.459 2.099 1.00 1.16 H new HETATM 0 HB3 CGU A 4 11.604 10.158 0.790 1.00 0.92 H new HETATM 0 HB2 CGU A 4 10.475 9.187 1.713 1.00 0.92 H new HETATM 0 HA CGU A 4 11.681 8.620 -1.000 1.00 0.64 H new ATOM 59 N LEU A 5 9.971 6.408 0.780 1.00 0.24 N ATOM 60 CA LEU A 5 9.871 4.954 1.047 1.00 0.45 C ATOM 61 C LEU A 5 9.742 4.246 -0.298 1.00 0.61 C ATOM 62 O LEU A 5 10.405 3.255 -0.555 1.00 0.88 O ATOM 63 CB LEU A 5 8.639 4.670 1.909 1.00 0.55 C ATOM 64 CG LEU A 5 8.914 5.106 3.350 1.00 0.52 C ATOM 65 CD1 LEU A 5 7.592 5.222 4.108 1.00 0.72 C ATOM 66 CD2 LEU A 5 9.799 4.065 4.038 1.00 0.74 C ATOM 0 H LEU A 5 9.243 6.980 1.207 1.00 0.24 H new ATOM 0 HA LEU A 5 10.752 4.599 1.581 1.00 0.45 H new ATOM 0 HB2 LEU A 5 7.775 5.204 1.515 1.00 0.55 H new ATOM 0 HB3 LEU A 5 8.398 3.607 1.879 1.00 0.55 H new ATOM 0 HG LEU A 5 9.420 6.071 3.346 1.00 0.52 H new ATOM 0 HD11 LEU A 5 7.787 5.532 5.134 1.00 0.72 H new ATOM 0 HD12 LEU A 5 6.956 5.961 3.620 1.00 0.72 H new ATOM 0 HD13 LEU A 5 7.088 4.255 4.111 1.00 0.72 H new ATOM 0 HD21 LEU A 5 9.995 4.375 5.064 1.00 0.74 H new ATOM 0 HD22 LEU A 5 9.291 3.101 4.041 1.00 0.74 H new ATOM 0 HD23 LEU A 5 10.742 3.976 3.499 1.00 0.74 H new ATOM 78 N ALA A 6 8.913 4.769 -1.177 1.00 0.51 N ATOM 79 CA ALA A 6 8.773 4.141 -2.523 1.00 0.72 C ATOM 80 C ALA A 6 10.135 4.201 -3.223 1.00 0.81 C ATOM 81 O ALA A 6 10.581 3.244 -3.821 1.00 1.10 O ATOM 82 CB ALA A 6 7.729 4.902 -3.346 1.00 0.65 C ATOM 0 H ALA A 6 8.336 5.595 -1.018 1.00 0.51 H new ATOM 0 HA ALA A 6 8.447 3.106 -2.424 1.00 0.72 H new ATOM 0 HB1 ALA A 6 7.631 4.439 -4.328 1.00 0.65 H new ATOM 0 HB2 ALA A 6 6.768 4.871 -2.833 1.00 0.65 H new ATOM 0 HB3 ALA A 6 8.044 5.939 -3.464 1.00 0.65 H new HETATM 88 N CGU A 7 10.813 5.315 -3.112 1.00 0.72 N HETATM 89 CA CGU A 7 12.166 5.447 -3.726 1.00 1.00 C HETATM 90 C CGU A 7 13.175 4.775 -2.790 1.00 1.01 C HETATM 91 O CGU A 7 14.358 5.065 -2.807 1.00 1.31 O HETATM 92 CB CGU A 7 12.533 6.928 -3.861 1.00 1.13 C HETATM 93 CG CGU A 7 11.468 7.686 -4.679 1.00 0.75 C HETATM 94 CD1 CGU A 7 11.603 9.200 -4.421 1.00 0.98 C HETATM 95 CD2 CGU A 7 11.645 7.418 -6.187 1.00 0.67 C HETATM 96 OE11 CGU A 7 11.311 9.973 -5.326 1.00 1.37 O HETATM 97 OE12 CGU A 7 11.978 9.567 -3.321 1.00 0.94 O HETATM 98 OE21 CGU A 7 12.491 6.615 -6.540 1.00 1.11 O HETATM 99 OE22 CGU A 7 10.921 8.031 -6.968 1.00 0.51 O HETATM 0 HG CGU A 7 10.483 7.337 -4.370 1.00 0.75 H new HETATM 0 HB3 CGU A 7 12.624 7.376 -2.871 1.00 1.13 H new HETATM 0 HB2 CGU A 7 13.505 7.023 -4.345 1.00 1.13 H new HETATM 0 HA CGU A 7 12.175 4.983 -4.712 1.00 1.00 H new ATOM 105 N LYS A 8 12.707 3.899 -1.949 1.00 0.76 N ATOM 106 CA LYS A 8 13.617 3.222 -0.990 1.00 0.77 C ATOM 107 C LYS A 8 13.288 1.742 -0.893 1.00 0.69 C ATOM 108 O LYS A 8 14.115 0.902 -1.182 1.00 0.64 O ATOM 109 CB LYS A 8 13.458 3.844 0.391 1.00 0.88 C ATOM 110 CG LYS A 8 14.572 3.316 1.290 1.00 0.86 C ATOM 111 CD LYS A 8 15.716 4.341 1.354 1.00 0.98 C ATOM 112 CE LYS A 8 16.308 4.600 -0.039 1.00 1.01 C ATOM 113 NZ LYS A 8 15.507 5.648 -0.749 1.00 1.41 N1+ ATOM 0 H LYS A 8 11.727 3.622 -1.885 1.00 0.76 H new ATOM 0 HA LYS A 8 14.640 3.342 -1.346 1.00 0.77 H new ATOM 0 HB2 LYS A 8 13.507 4.931 0.325 1.00 0.88 H new ATOM 0 HB3 LYS A 8 12.483 3.594 0.809 1.00 0.88 H new ATOM 0 HG2 LYS A 8 14.185 3.126 2.291 1.00 0.86 H new ATOM 0 HG3 LYS A 8 14.943 2.366 0.906 1.00 0.86 H new ATOM 0 HD2 LYS A 8 15.347 5.276 1.775 1.00 0.98 H new ATOM 0 HD3 LYS A 8 16.497 3.977 2.022 1.00 0.98 H new ATOM 0 HE2 LYS A 8 17.345 4.923 0.052 1.00 1.01 H new ATOM 0 HE3 LYS A 8 16.311 3.677 -0.619 1.00 1.01 H new ATOM 0 HZ1 LYS A 8 15.034 5.225 -1.573 1.00 1.41 H new ATOM 0 HZ2 LYS A 8 14.792 6.037 -0.101 1.00 1.41 H new ATOM 0 HZ3 LYS A 8 16.138 6.411 -1.067 1.00 1.41 H new ATOM 127 N ALA A 9 12.107 1.413 -0.448 1.00 0.71 N ATOM 128 CA ALA A 9 11.751 -0.021 -0.286 1.00 0.66 C ATOM 129 C ALA A 9 12.740 -0.624 0.721 1.00 0.62 C ATOM 130 O ALA A 9 13.736 -1.204 0.338 1.00 0.54 O ATOM 131 CB ALA A 9 11.860 -0.738 -1.640 1.00 0.61 C ATOM 0 H ALA A 9 11.375 2.075 -0.190 1.00 0.71 H new ATOM 0 HA ALA A 9 10.728 -0.134 0.072 1.00 0.66 H new ATOM 0 HB1 ALA A 9 11.598 -1.789 -1.517 1.00 0.61 H new ATOM 0 HB2 ALA A 9 11.178 -0.275 -2.353 1.00 0.61 H new ATOM 0 HB3 ALA A 9 12.882 -0.660 -2.012 1.00 0.61 H new ATOM 137 N PRO A 10 12.477 -0.441 2.004 1.00 0.69 N ATOM 138 CA PRO A 10 13.347 -0.914 3.140 1.00 0.67 C ATOM 139 C PRO A 10 14.015 -2.292 2.943 1.00 0.56 C ATOM 140 O PRO A 10 14.655 -2.817 3.841 1.00 0.56 O ATOM 141 CB PRO A 10 12.399 -0.935 4.354 1.00 0.78 C ATOM 142 CG PRO A 10 11.062 -0.470 3.858 1.00 0.85 C ATOM 143 CD PRO A 10 11.302 0.249 2.535 1.00 0.81 C ATOM 0 HA PRO A 10 14.203 -0.247 3.245 1.00 0.67 H new ATOM 0 HB2 PRO A 10 12.329 -1.938 4.775 1.00 0.78 H new ATOM 0 HB3 PRO A 10 12.768 -0.282 5.145 1.00 0.78 H new ATOM 0 HG2 PRO A 10 10.387 -1.315 3.721 1.00 0.85 H new ATOM 0 HG3 PRO A 10 10.594 0.198 4.581 1.00 0.85 H new ATOM 0 HD2 PRO A 10 10.445 0.164 1.866 1.00 0.81 H new ATOM 0 HD3 PRO A 10 11.488 1.313 2.680 1.00 0.81 H new HETATM 151 N CGU A 11 13.920 -2.855 1.779 1.00 0.49 N HETATM 152 CA CGU A 11 14.587 -4.141 1.508 1.00 0.41 C HETATM 153 C CGU A 11 15.933 -3.805 0.877 1.00 0.31 C HETATM 154 O CGU A 11 16.858 -4.584 0.914 1.00 0.25 O HETATM 155 CB CGU A 11 13.739 -4.971 0.537 1.00 0.44 C HETATM 156 CG CGU A 11 13.438 -6.341 1.158 1.00 0.55 C HETATM 157 CD1 CGU A 11 12.661 -7.208 0.156 1.00 0.61 C HETATM 158 CD2 CGU A 11 14.752 -7.050 1.519 1.00 0.52 C HETATM 159 OE11 CGU A 11 13.211 -7.515 -0.895 1.00 0.79 O HETATM 160 OE12 CGU A 11 11.534 -7.554 0.456 1.00 0.57 O HETATM 161 OE21 CGU A 11 15.114 -7.023 2.685 1.00 0.60 O HETATM 162 OE22 CGU A 11 15.376 -7.605 0.624 1.00 0.49 O HETATM 0 HG CGU A 11 12.841 -6.196 2.058 1.00 0.55 H new HETATM 0 HB3 CGU A 11 12.808 -4.449 0.314 1.00 0.44 H new HETATM 0 HB2 CGU A 11 14.268 -5.097 -0.408 1.00 0.44 H new HETATM 0 HA CGU A 11 14.716 -4.724 2.420 1.00 0.41 H new ATOM 168 N PHE A 12 16.052 -2.618 0.320 1.00 0.36 N ATOM 169 CA PHE A 12 17.344 -2.200 -0.291 1.00 0.35 C ATOM 170 C PHE A 12 18.406 -2.156 0.813 1.00 0.35 C ATOM 171 O PHE A 12 19.522 -2.607 0.642 1.00 0.33 O ATOM 172 CB PHE A 12 17.184 -0.798 -0.902 1.00 0.47 C ATOM 173 CG PHE A 12 17.322 0.230 0.195 1.00 0.57 C ATOM 174 CD1 PHE A 12 18.468 1.031 0.269 1.00 0.63 C ATOM 175 CD2 PHE A 12 16.317 0.356 1.159 1.00 0.66 C ATOM 176 CE1 PHE A 12 18.603 1.957 1.308 1.00 0.75 C ATOM 177 CE2 PHE A 12 16.452 1.282 2.193 1.00 0.77 C ATOM 178 CZ PHE A 12 17.593 2.080 2.269 1.00 0.80 C ATOM 0 H PHE A 12 15.305 -1.926 0.266 1.00 0.36 H new ATOM 0 HA PHE A 12 17.640 -2.902 -1.071 1.00 0.35 H new ATOM 0 HB2 PHE A 12 17.939 -0.633 -1.671 1.00 0.47 H new ATOM 0 HB3 PHE A 12 16.211 -0.706 -1.385 1.00 0.47 H new ATOM 0 HD1 PHE A 12 19.245 0.934 -0.474 1.00 0.63 H new ATOM 0 HD2 PHE A 12 15.435 -0.265 1.103 1.00 0.66 H new ATOM 0 HE1 PHE A 12 19.486 2.577 1.369 1.00 0.75 H new ATOM 0 HE2 PHE A 12 15.673 1.381 2.935 1.00 0.77 H new ATOM 0 HZ PHE A 12 17.698 2.795 3.072 1.00 0.80 H new ATOM 188 N ALA A 13 18.045 -1.616 1.952 1.00 0.44 N ATOM 189 CA ALA A 13 18.995 -1.524 3.090 1.00 0.47 C ATOM 190 C ALA A 13 19.635 -2.896 3.306 1.00 0.33 C ATOM 191 O ALA A 13 20.839 -3.032 3.337 1.00 0.34 O ATOM 192 CB ALA A 13 18.232 -1.104 4.353 1.00 0.61 C ATOM 0 H ALA A 13 17.119 -1.232 2.138 1.00 0.44 H new ATOM 0 HA ALA A 13 19.768 -0.786 2.877 1.00 0.47 H new ATOM 0 HB1 ALA A 13 18.926 -1.035 5.191 1.00 0.61 H new ATOM 0 HB2 ALA A 13 17.763 -0.134 4.189 1.00 0.61 H new ATOM 0 HB3 ALA A 13 17.464 -1.844 4.577 1.00 0.61 H new ATOM 198 N ARG A 14 18.830 -3.915 3.447 1.00 0.27 N ATOM 199 CA ARG A 14 19.382 -5.278 3.656 1.00 0.21 C ATOM 200 C ARG A 14 19.945 -5.826 2.335 1.00 0.17 C ATOM 201 O ARG A 14 20.960 -6.515 2.323 1.00 0.25 O ATOM 202 CB ARG A 14 18.283 -6.204 4.200 1.00 0.34 C ATOM 203 CG ARG A 14 17.581 -5.505 5.360 1.00 0.45 C ATOM 204 CD ARG A 14 16.463 -6.400 5.893 1.00 0.58 C ATOM 205 NE ARG A 14 15.239 -6.205 5.059 1.00 0.63 N ATOM 206 CZ ARG A 14 14.182 -5.665 5.577 1.00 0.75 C ATOM 207 NH1 ARG A 14 13.861 -4.444 5.289 1.00 0.78 N1+ ATOM 208 NH2 ARG A 14 13.450 -6.352 6.388 1.00 0.90 N ATOM 0 H ARG A 14 17.812 -3.858 3.426 1.00 0.27 H new ATOM 0 HA ARG A 14 20.193 -5.231 4.383 1.00 0.21 H new ATOM 0 HB2 ARG A 14 17.567 -6.442 3.414 1.00 0.34 H new ATOM 0 HB3 ARG A 14 18.715 -7.147 4.534 1.00 0.34 H new ATOM 0 HG2 ARG A 14 18.296 -5.287 6.153 1.00 0.45 H new ATOM 0 HG3 ARG A 14 17.171 -4.551 5.029 1.00 0.45 H new ATOM 0 HD2 ARG A 14 16.773 -7.445 5.867 1.00 0.58 H new ATOM 0 HD3 ARG A 14 16.251 -6.157 6.934 1.00 0.58 H new ATOM 0 HE ARG A 14 15.236 -6.497 4.082 1.00 0.63 H new ATOM 0 HH11 ARG A 14 14.442 -3.901 4.650 1.00 0.78 H new ATOM 0 HH12 ARG A 14 13.027 -4.025 5.701 1.00 0.78 H new ATOM 0 HH21 ARG A 14 13.706 -7.313 6.617 1.00 0.90 H new ATOM 0 HH22 ARG A 14 12.616 -5.934 6.800 1.00 0.90 H new HETATM 222 N CGU A 15 19.310 -5.517 1.219 1.00 0.16 N HETATM 223 CA CGU A 15 19.817 -6.025 -0.092 1.00 0.28 C HETATM 224 C CGU A 15 21.241 -5.549 -0.302 1.00 0.37 C HETATM 225 O CGU A 15 22.018 -6.204 -0.961 1.00 0.49 O HETATM 226 CB CGU A 15 18.914 -5.564 -1.238 1.00 0.31 C HETATM 227 CG CGU A 15 17.606 -6.370 -1.181 1.00 0.30 C HETATM 228 CD1 CGU A 15 16.510 -5.709 -2.027 1.00 0.33 C HETATM 229 CD2 CGU A 15 17.826 -7.796 -1.711 1.00 0.48 C HETATM 230 OE11 CGU A 15 15.450 -6.312 -2.148 1.00 0.42 O HETATM 231 OE12 CGU A 15 16.736 -4.624 -2.532 1.00 0.39 O HETATM 232 OE21 CGU A 15 16.938 -8.616 -1.514 1.00 0.60 O HETATM 233 OE22 CGU A 15 18.859 -8.048 -2.307 1.00 0.60 O HETATM 0 HG CGU A 15 17.293 -6.401 -0.137 1.00 0.30 H new HETATM 0 HB3 CGU A 15 18.706 -4.498 -1.151 1.00 0.31 H new HETATM 0 HB2 CGU A 15 19.411 -5.715 -2.196 1.00 0.31 H new HETATM 0 HA CGU A 15 19.806 -7.115 -0.080 1.00 0.28 H new ATOM 239 N LEU A 16 21.617 -4.453 0.292 1.00 0.35 N ATOM 240 CA LEU A 16 23.033 -4.025 0.169 1.00 0.48 C ATOM 241 C LEU A 16 23.721 -4.342 1.486 1.00 0.45 C ATOM 242 O LEU A 16 24.905 -4.575 1.534 1.00 0.55 O ATOM 243 CB LEU A 16 23.184 -2.548 -0.155 1.00 0.57 C ATOM 244 CG LEU A 16 22.543 -1.679 0.935 1.00 0.54 C ATOM 245 CD1 LEU A 16 23.585 -1.325 1.998 1.00 0.64 C ATOM 246 CD2 LEU A 16 22.012 -0.388 0.308 1.00 0.68 C ATOM 0 H LEU A 16 21.016 -3.845 0.848 1.00 0.35 H new ATOM 0 HA LEU A 16 23.487 -4.562 -0.664 1.00 0.48 H new ATOM 0 HB2 LEU A 16 24.241 -2.299 -0.249 1.00 0.57 H new ATOM 0 HB3 LEU A 16 22.719 -2.333 -1.117 1.00 0.57 H new ATOM 0 HG LEU A 16 21.726 -2.232 1.398 1.00 0.54 H new ATOM 0 HD11 LEU A 16 23.123 -0.708 2.769 1.00 0.64 H new ATOM 0 HD12 LEU A 16 23.971 -2.240 2.448 1.00 0.64 H new ATOM 0 HD13 LEU A 16 24.404 -0.775 1.535 1.00 0.64 H new ATOM 0 HD21 LEU A 16 21.556 0.231 1.081 1.00 0.68 H new ATOM 0 HD22 LEU A 16 22.835 0.157 -0.155 1.00 0.68 H new ATOM 0 HD23 LEU A 16 21.266 -0.631 -0.449 1.00 0.68 H new ATOM 258 N ALA A 17 22.974 -4.381 2.559 1.00 0.34 N ATOM 259 CA ALA A 17 23.588 -4.722 3.873 1.00 0.36 C ATOM 260 C ALA A 17 24.461 -5.952 3.659 1.00 0.42 C ATOM 261 O ALA A 17 25.562 -6.039 4.161 1.00 0.50 O ATOM 262 CB ALA A 17 22.501 -5.035 4.904 1.00 0.34 C ATOM 0 H ALA A 17 21.972 -4.192 2.581 1.00 0.34 H new ATOM 0 HA ALA A 17 24.176 -3.884 4.246 1.00 0.36 H new ATOM 0 HB1 ALA A 17 22.965 -5.282 5.859 1.00 0.34 H new ATOM 0 HB2 ALA A 17 21.856 -4.165 5.029 1.00 0.34 H new ATOM 0 HB3 ALA A 17 21.906 -5.881 4.560 1.00 0.34 H new ATOM 268 N ASN A 18 23.984 -6.898 2.886 1.00 0.44 N ATOM 269 CA ASN A 18 24.824 -8.106 2.618 1.00 0.59 C ATOM 270 C ASN A 18 25.972 -7.738 1.650 1.00 0.69 C ATOM 271 O ASN A 18 26.904 -8.496 1.471 1.00 0.82 O ATOM 272 CB ASN A 18 23.969 -9.223 2.012 1.00 0.63 C ATOM 273 CG ASN A 18 23.088 -8.673 0.894 1.00 0.59 C ATOM 274 OD1 ASN A 18 23.215 -7.439 0.527 1.00 0.68 O flip ATOM 275 ND2 ASN A 18 22.273 -9.381 0.345 1.00 0.52 N flip ATOM 0 H ASN A 18 23.068 -6.888 2.437 1.00 0.44 H new ATOM 0 HA ASN A 18 25.245 -8.459 3.559 1.00 0.59 H new ATOM 0 HB2 ASN A 18 24.613 -10.011 1.622 1.00 0.63 H new ATOM 0 HB3 ASN A 18 23.347 -9.673 2.785 1.00 0.63 H new ATOM 0 HD21 ASN A 18 22.169 -10.355 0.630 1.00 0.52 H new ATOM 0 HD22 ASN A 18 21.691 -9.004 -0.403 1.00 0.52 H new ATOM 282 N TYR A 19 25.915 -6.571 1.045 1.00 0.68 N ATOM 283 CA TYR A 19 26.996 -6.126 0.108 1.00 0.82 C ATOM 284 C TYR A 19 26.701 -4.712 -0.410 1.00 0.82 C ATOM 285 O TYR A 19 27.491 -3.807 -0.236 1.00 0.89 O ATOM 286 CB TYR A 19 27.119 -7.111 -1.069 1.00 0.95 C ATOM 287 CG TYR A 19 25.985 -6.901 -2.049 1.00 0.90 C ATOM 288 CD1 TYR A 19 26.136 -5.998 -3.108 1.00 1.00 C ATOM 289 CD2 TYR A 19 24.781 -7.595 -1.889 1.00 0.79 C ATOM 290 CE1 TYR A 19 25.081 -5.785 -4.003 1.00 1.00 C ATOM 291 CE2 TYR A 19 23.727 -7.385 -2.786 1.00 0.78 C ATOM 292 CZ TYR A 19 23.877 -6.479 -3.842 1.00 0.88 C ATOM 293 OH TYR A 19 22.837 -6.269 -4.721 1.00 0.91 O ATOM 0 H TYR A 19 25.155 -5.901 1.164 1.00 0.68 H new ATOM 0 HA TYR A 19 27.942 -6.109 0.649 1.00 0.82 H new ATOM 0 HB2 TYR A 19 28.075 -6.969 -1.573 1.00 0.95 H new ATOM 0 HB3 TYR A 19 27.103 -8.136 -0.698 1.00 0.95 H new ATOM 0 HD1 TYR A 19 27.067 -5.465 -3.235 1.00 1.00 H new ATOM 0 HD2 TYR A 19 24.665 -8.293 -1.073 1.00 0.79 H new ATOM 0 HE1 TYR A 19 25.196 -5.085 -4.817 1.00 1.00 H new ATOM 0 HE2 TYR A 19 22.798 -7.922 -2.663 1.00 0.78 H new ATOM 0 HH TYR A 19 22.075 -6.831 -4.467 1.00 0.91 H new HETATM 302 N NH2 A 20 25.597 -4.485 -1.041 1.00 0.78 N TER 305 NH2 A 20