USER MOD reduce.3.24.130724 H: found=0, std=0, add=123, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 128 hydrogens (34 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 10 HYP H : A 10 HYP N : A 9 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 H : A 11 CGU N : A 10 HYP 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 H : A 15 CGU N : A 14 ARG C :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ -143:sc= -0.0941 (180deg=-0.744) USER MOD Single : A 10 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 18 ASN :FLIP amide:sc= -0.17 F(o=-2.3!,f=-0.17) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 0.087 0.843 -0.097 1.00 0.00 N ATOM 2 CA GLY A 1 0.968 1.193 -1.247 1.00 0.00 C ATOM 3 C GLY A 1 2.432 1.046 -0.828 1.00 0.00 C ATOM 4 O GLY A 1 3.233 1.941 -1.010 1.00 0.00 O ATOM 0 H1 GLY A 1 -0.909 0.942 -0.380 1.00 0.00 H new ATOM 0 H2 GLY A 1 0.268 -0.139 0.193 1.00 0.00 H new ATOM 0 H3 GLY A 1 0.286 1.481 0.700 1.00 0.00 H new ATOM 0 HA2 GLY A 1 0.754 0.542 -2.095 1.00 0.00 H new ATOM 0 HA3 GLY A 1 0.772 2.215 -1.572 1.00 0.00 H new ATOM 10 N GLU A 2 2.787 -0.076 -0.266 1.00 0.00 N ATOM 11 CA GLU A 2 4.198 -0.280 0.168 1.00 0.00 C ATOM 12 C GLU A 2 5.080 -0.535 -1.058 1.00 0.00 C ATOM 13 O GLU A 2 6.282 -0.676 -0.951 1.00 0.00 O ATOM 14 CB GLU A 2 4.267 -1.487 1.109 1.00 0.00 C ATOM 15 CG GLU A 2 5.665 -1.580 1.726 1.00 0.00 C ATOM 16 CD GLU A 2 5.695 -2.716 2.751 1.00 0.00 C ATOM 17 OE1 GLU A 2 4.676 -3.365 2.917 1.00 0.00 O ATOM 18 OE2 GLU A 2 6.738 -2.918 3.353 1.00 0.00 O ATOM 0 H GLU A 2 2.161 -0.861 -0.088 1.00 0.00 H new ATOM 0 HA GLU A 2 4.553 0.610 0.688 1.00 0.00 H new ATOM 0 HB2 GLU A 2 3.518 -1.391 1.895 1.00 0.00 H new ATOM 0 HB3 GLU A 2 4.039 -2.401 0.561 1.00 0.00 H new ATOM 0 HG2 GLU A 2 6.407 -1.758 0.947 1.00 0.00 H new ATOM 0 HG3 GLU A 2 5.926 -0.636 2.205 1.00 0.00 H new HETATM 25 N CGU A 3 4.495 -0.592 -2.224 1.00 0.00 N HETATM 26 CA CGU A 3 5.303 -0.836 -3.451 1.00 0.00 C HETATM 27 C CGU A 3 6.164 0.387 -3.741 1.00 0.00 C HETATM 28 O CGU A 3 7.367 0.300 -3.883 1.00 0.00 O HETATM 29 CB CGU A 3 4.363 -1.063 -4.631 1.00 0.00 C HETATM 30 CG CGU A 3 4.899 -2.205 -5.496 1.00 0.00 C HETATM 31 CD1 CGU A 3 3.972 -2.426 -6.693 1.00 0.00 C HETATM 32 CD2 CGU A 3 4.953 -3.494 -4.675 1.00 0.00 C HETATM 33 OE11 CGU A 3 3.133 -3.308 -6.612 1.00 0.00 O HETATM 34 OE12 CGU A 3 4.119 -1.711 -7.671 1.00 0.00 O HETATM 35 OE21 CGU A 3 4.215 -3.588 -3.709 1.00 0.00 O HETATM 36 OE22 CGU A 3 5.733 -4.364 -5.026 1.00 0.00 O HETATM 0 HG CGU A 3 5.899 -1.944 -5.843 1.00 0.00 H new HETATM 0 HB3 CGU A 3 3.362 -1.303 -4.272 1.00 0.00 H new HETATM 0 HB2 CGU A 3 4.279 -0.152 -5.224 1.00 0.00 H new HETATM 0 HA CGU A 3 5.937 -1.710 -3.302 1.00 0.00 H new HETATM 42 N CGU A 4 5.549 1.528 -3.826 1.00 0.00 N HETATM 43 CA CGU A 4 6.323 2.769 -4.107 1.00 0.00 C HETATM 44 C CGU A 4 7.328 2.966 -2.980 1.00 0.00 C HETATM 45 O CGU A 4 8.491 3.239 -3.199 1.00 0.00 O HETATM 46 CB CGU A 4 5.364 3.967 -4.211 1.00 0.00 C HETATM 47 CG CGU A 4 5.400 4.812 -2.945 1.00 0.00 C HETATM 48 CD1 CGU A 4 4.274 5.845 -2.994 1.00 0.00 C HETATM 49 CD2 CGU A 4 6.740 5.551 -2.842 1.00 0.00 C HETATM 50 OE11 CGU A 4 3.527 5.833 -3.958 1.00 0.00 O HETATM 51 OE12 CGU A 4 4.177 6.630 -2.065 1.00 0.00 O HETATM 52 OE21 CGU A 4 7.239 5.683 -1.737 1.00 0.00 O HETATM 53 OE22 CGU A 4 7.240 5.973 -3.871 1.00 0.00 O HETATM 0 HG CGU A 4 5.277 4.159 -2.081 1.00 0.00 H new HETATM 0 HB3 CGU A 4 5.637 4.581 -5.069 1.00 0.00 H new HETATM 0 HB2 CGU A 4 4.349 3.610 -4.384 1.00 0.00 H new HETATM 0 HA CGU A 4 6.855 2.686 -5.055 1.00 0.00 H new ATOM 59 N LEU A 5 6.878 2.816 -1.774 1.00 0.00 N ATOM 60 CA LEU A 5 7.789 2.982 -0.608 1.00 0.00 C ATOM 61 C LEU A 5 9.002 2.068 -0.787 1.00 0.00 C ATOM 62 O LEU A 5 10.104 2.398 -0.396 1.00 0.00 O ATOM 63 CB LEU A 5 7.057 2.601 0.681 1.00 0.00 C ATOM 64 CG LEU A 5 5.724 3.348 0.759 1.00 0.00 C ATOM 65 CD1 LEU A 5 4.975 2.929 2.027 1.00 0.00 C ATOM 66 CD2 LEU A 5 5.980 4.856 0.795 1.00 0.00 C ATOM 0 H LEU A 5 5.913 2.584 -1.539 1.00 0.00 H new ATOM 0 HA LEU A 5 8.111 4.021 -0.545 1.00 0.00 H new ATOM 0 HB2 LEU A 5 6.884 1.525 0.707 1.00 0.00 H new ATOM 0 HB3 LEU A 5 7.673 2.846 1.546 1.00 0.00 H new ATOM 0 HG LEU A 5 5.123 3.103 -0.117 1.00 0.00 H new ATOM 0 HD11 LEU A 5 4.026 3.462 2.082 1.00 0.00 H new ATOM 0 HD12 LEU A 5 4.788 1.856 2.001 1.00 0.00 H new ATOM 0 HD13 LEU A 5 5.578 3.171 2.902 1.00 0.00 H new ATOM 0 HD21 LEU A 5 5.029 5.385 0.851 1.00 0.00 H new ATOM 0 HD22 LEU A 5 6.584 5.102 1.669 1.00 0.00 H new ATOM 0 HD23 LEU A 5 6.510 5.157 -0.109 1.00 0.00 H new ATOM 78 N ALA A 6 8.805 0.920 -1.374 1.00 0.00 N ATOM 79 CA ALA A 6 9.944 -0.020 -1.578 1.00 0.00 C ATOM 80 C ALA A 6 10.663 0.321 -2.886 1.00 0.00 C ATOM 81 O ALA A 6 11.865 0.489 -2.918 1.00 0.00 O ATOM 82 CB ALA A 6 9.413 -1.453 -1.648 1.00 0.00 C ATOM 0 H ALA A 6 7.904 0.592 -1.722 1.00 0.00 H new ATOM 0 HA ALA A 6 10.643 0.071 -0.746 1.00 0.00 H new ATOM 0 HB1 ALA A 6 10.244 -2.142 -1.797 1.00 0.00 H new ATOM 0 HB2 ALA A 6 8.902 -1.697 -0.717 1.00 0.00 H new ATOM 0 HB3 ALA A 6 8.714 -1.542 -2.480 1.00 0.00 H new HETATM 88 N CGU A 7 9.936 0.423 -3.965 1.00 0.00 N HETATM 89 CA CGU A 7 10.581 0.750 -5.268 1.00 0.00 C HETATM 90 C CGU A 7 11.387 2.045 -5.137 1.00 0.00 C HETATM 91 O CGU A 7 12.335 2.271 -5.861 1.00 0.00 O HETATM 92 CB CGU A 7 9.503 0.925 -6.339 1.00 0.00 C HETATM 93 CG CGU A 7 8.765 -0.400 -6.543 1.00 0.00 C HETATM 94 CD1 CGU A 7 7.689 -0.225 -7.617 1.00 0.00 C HETATM 95 CD2 CGU A 7 9.750 -1.475 -7.006 1.00 0.00 C HETATM 96 OE11 CGU A 7 7.457 0.904 -8.018 1.00 0.00 O HETATM 97 OE12 CGU A 7 7.117 -1.224 -8.022 1.00 0.00 O HETATM 98 OE21 CGU A 7 9.786 -2.524 -6.385 1.00 0.00 O HETATM 99 OE22 CGU A 7 10.451 -1.231 -7.974 1.00 0.00 O HETATM 0 HG CGU A 7 8.307 -0.700 -5.600 1.00 0.00 H new HETATM 0 HB3 CGU A 7 8.800 1.702 -6.039 1.00 0.00 H new HETATM 0 HB2 CGU A 7 9.956 1.249 -7.276 1.00 0.00 H new HETATM 0 HA CGU A 7 11.251 -0.062 -5.553 1.00 0.00 H new ATOM 105 N LYS A 8 11.020 2.898 -4.220 1.00 0.00 N ATOM 106 CA LYS A 8 11.771 4.175 -4.050 1.00 0.00 C ATOM 107 C LYS A 8 12.633 4.101 -2.786 1.00 0.00 C ATOM 108 O LYS A 8 12.925 5.102 -2.163 1.00 0.00 O ATOM 109 CB LYS A 8 10.783 5.337 -3.930 1.00 0.00 C ATOM 110 CG LYS A 8 10.333 5.771 -5.327 1.00 0.00 C ATOM 111 CD LYS A 8 9.352 4.742 -5.895 1.00 0.00 C ATOM 112 CE LYS A 8 8.830 5.228 -7.248 1.00 0.00 C ATOM 113 NZ LYS A 8 8.075 6.500 -7.064 1.00 0.00 N ATOM 0 H LYS A 8 10.235 2.767 -3.582 1.00 0.00 H new ATOM 0 HA LYS A 8 12.414 4.334 -4.916 1.00 0.00 H new ATOM 0 HB2 LYS A 8 9.920 5.035 -3.336 1.00 0.00 H new ATOM 0 HB3 LYS A 8 11.250 6.174 -3.411 1.00 0.00 H new ATOM 0 HG2 LYS A 8 9.859 6.752 -5.279 1.00 0.00 H new ATOM 0 HG3 LYS A 8 11.197 5.866 -5.985 1.00 0.00 H new ATOM 0 HD2 LYS A 8 9.846 3.777 -6.009 1.00 0.00 H new ATOM 0 HD3 LYS A 8 8.522 4.595 -5.204 1.00 0.00 H new ATOM 0 HE2 LYS A 8 9.661 5.383 -7.936 1.00 0.00 H new ATOM 0 HE3 LYS A 8 8.184 4.471 -7.693 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 7.259 6.516 -7.709 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 7.741 6.566 -6.081 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 8.697 7.307 -7.273 1.00 0.00 H new ATOM 127 N ALA A 9 13.046 2.921 -2.405 1.00 0.00 N ATOM 128 CA ALA A 9 13.892 2.785 -1.183 1.00 0.00 C ATOM 129 C ALA A 9 14.170 1.308 -0.910 1.00 0.00 C ATOM 130 O ALA A 9 14.058 0.844 0.208 1.00 0.00 O ATOM 131 CB ALA A 9 13.170 3.392 0.014 1.00 0.00 C ATOM 0 H ALA A 9 12.835 2.047 -2.886 1.00 0.00 H new ATOM 0 HA ALA A 9 14.834 3.309 -1.343 1.00 0.00 H new ATOM 0 HB1 ALA A 9 13.791 3.290 0.904 1.00 0.00 H new ATOM 0 HB2 ALA A 9 12.977 4.448 -0.175 1.00 0.00 H new ATOM 0 HB3 ALA A 9 12.225 2.872 0.170 1.00 0.00 H new HETATM 137 N HYP A 10 14.564 0.591 -1.927 1.00 0.00 N HETATM 138 CA HYP A 10 14.921 -0.845 -1.824 1.00 0.00 C HETATM 139 C HYP A 10 15.741 -1.045 -0.544 1.00 0.00 C HETATM 140 O HYP A 10 15.998 -0.093 0.145 1.00 0.00 O HETATM 141 CB HYP A 10 15.790 -1.093 -3.078 1.00 0.00 C HETATM 142 CG HYP A 10 15.903 0.228 -3.784 1.00 0.00 C HETATM 143 CD HYP A 10 15.526 1.285 -2.757 1.00 0.00 C HETATM 144 OD1 HYP A 10 15.035 0.312 -4.848 1.00 0.00 O HETATM 0 HD23 HYP A 10 15.094 2.169 -3.225 1.00 0.00 H new HETATM 0 HD22 HYP A 10 16.390 1.619 -2.183 1.00 0.00 H new HETATM 0 HG HYP A 10 16.911 0.359 -4.177 1.00 0.00 H new HETATM 0 HD1 HYP A 10 15.134 1.185 -5.283 1.00 0.00 H new HETATM 0 HB3 HYP A 10 16.774 -1.470 -2.800 1.00 0.00 H new HETATM 0 HB2 HYP A 10 15.333 -1.841 -3.725 1.00 0.00 H new HETATM 0 HA HYP A 10 14.067 -1.521 -1.778 1.00 0.00 H new HETATM 152 N CGU A 11 16.149 -2.245 -0.215 1.00 0.00 N HETATM 153 CA CGU A 11 16.951 -2.454 1.028 1.00 0.00 C HETATM 154 C CGU A 11 18.044 -1.388 1.083 1.00 0.00 C HETATM 155 O CGU A 11 19.210 -1.643 0.855 1.00 0.00 O HETATM 156 CB CGU A 11 17.617 -3.820 1.002 1.00 0.00 C HETATM 157 CG CGU A 11 17.854 -4.265 -0.439 1.00 0.00 C HETATM 158 CD1 CGU A 11 18.446 -5.674 -0.449 1.00 0.00 C HETATM 159 CD2 CGU A 11 18.837 -3.315 -1.126 1.00 0.00 C HETATM 160 OE11 CGU A 11 18.462 -6.281 -1.507 1.00 0.00 O HETATM 161 OE12 CGU A 11 18.873 -6.123 0.602 1.00 0.00 O HETATM 162 OE21 CGU A 11 18.536 -2.135 -1.202 1.00 0.00 O HETATM 163 OE22 CGU A 11 19.871 -3.786 -1.569 1.00 0.00 O HETATM 0 HN2 CGU A 11 15.367 -2.865 -0.428 1.00 0.00 H new HETATM 0 HG CGU A 11 16.902 -4.255 -0.970 1.00 0.00 H new HETATM 0 HB3 CGU A 11 18.565 -3.780 1.538 1.00 0.00 H new HETATM 0 HB2 CGU A 11 16.990 -4.548 1.516 1.00 0.00 H new HETATM 0 HA CGU A 11 16.293 -2.389 1.895 1.00 0.00 H new ATOM 169 N PHE A 12 17.637 -0.195 1.334 1.00 0.00 N ATOM 170 CA PHE A 12 18.560 0.962 1.366 1.00 0.00 C ATOM 171 C PHE A 12 18.979 1.291 2.807 1.00 0.00 C ATOM 172 O PHE A 12 20.120 1.620 3.065 1.00 0.00 O ATOM 173 CB PHE A 12 17.832 2.152 0.722 1.00 0.00 C ATOM 174 CG PHE A 12 16.914 2.832 1.716 1.00 0.00 C ATOM 175 CD1 PHE A 12 16.023 2.083 2.498 1.00 0.00 C ATOM 176 CD2 PHE A 12 16.952 4.225 1.846 1.00 0.00 C ATOM 177 CE1 PHE A 12 15.176 2.728 3.407 1.00 0.00 C ATOM 178 CE2 PHE A 12 16.105 4.869 2.757 1.00 0.00 C ATOM 179 CZ PHE A 12 15.218 4.120 3.537 1.00 0.00 C ATOM 0 H PHE A 12 16.664 0.042 1.527 1.00 0.00 H new ATOM 0 HA PHE A 12 19.473 0.733 0.816 1.00 0.00 H new ATOM 0 HB2 PHE A 12 18.562 2.869 0.347 1.00 0.00 H new ATOM 0 HB3 PHE A 12 17.254 1.808 -0.135 1.00 0.00 H new ATOM 0 HD1 PHE A 12 15.990 1.008 2.399 1.00 0.00 H new ATOM 0 HD2 PHE A 12 17.635 4.804 1.243 1.00 0.00 H new ATOM 0 HE1 PHE A 12 14.490 2.150 4.008 1.00 0.00 H new ATOM 0 HE2 PHE A 12 16.137 5.944 2.857 1.00 0.00 H new ATOM 0 HZ PHE A 12 14.565 4.617 4.240 1.00 0.00 H new ATOM 189 N ALA A 13 18.078 1.204 3.748 1.00 0.00 N ATOM 190 CA ALA A 13 18.445 1.510 5.159 1.00 0.00 C ATOM 191 C ALA A 13 19.280 0.360 5.728 1.00 0.00 C ATOM 192 O ALA A 13 20.142 0.561 6.561 1.00 0.00 O ATOM 193 CB ALA A 13 17.173 1.678 5.991 1.00 0.00 C ATOM 0 H ALA A 13 17.105 0.935 3.600 1.00 0.00 H new ATOM 0 HA ALA A 13 19.025 2.432 5.193 1.00 0.00 H new ATOM 0 HB1 ALA A 13 17.441 1.902 7.024 1.00 0.00 H new ATOM 0 HB2 ALA A 13 16.578 2.496 5.585 1.00 0.00 H new ATOM 0 HB3 ALA A 13 16.592 0.756 5.958 1.00 0.00 H new ATOM 199 N ARG A 14 19.036 -0.845 5.286 1.00 0.00 N ATOM 200 CA ARG A 14 19.821 -2.000 5.806 1.00 0.00 C ATOM 201 C ARG A 14 21.167 -2.060 5.081 1.00 0.00 C ATOM 202 O ARG A 14 22.213 -2.054 5.700 1.00 0.00 O ATOM 203 CB ARG A 14 19.049 -3.300 5.572 1.00 0.00 C ATOM 204 CG ARG A 14 19.275 -3.777 4.140 1.00 0.00 C ATOM 205 CD ARG A 14 18.354 -4.963 3.845 1.00 0.00 C ATOM 206 NE ARG A 14 18.450 -5.956 4.952 1.00 0.00 N ATOM 207 CZ ARG A 14 19.599 -6.504 5.244 1.00 0.00 C ATOM 208 NH1 ARG A 14 20.581 -6.461 4.386 1.00 0.00 N ATOM 209 NH2 ARG A 14 19.764 -7.095 6.396 1.00 0.00 N ATOM 0 H ARG A 14 18.329 -1.078 4.589 1.00 0.00 H new ATOM 0 HA ARG A 14 19.987 -1.875 6.876 1.00 0.00 H new ATOM 0 HB2 ARG A 14 19.379 -4.063 6.277 1.00 0.00 H new ATOM 0 HB3 ARG A 14 17.985 -3.141 5.750 1.00 0.00 H new ATOM 0 HG2 ARG A 14 19.076 -2.966 3.440 1.00 0.00 H new ATOM 0 HG3 ARG A 14 20.316 -4.069 4.003 1.00 0.00 H new ATOM 0 HD2 ARG A 14 17.325 -4.620 3.739 1.00 0.00 H new ATOM 0 HD3 ARG A 14 18.634 -5.428 2.900 1.00 0.00 H new ATOM 0 HE ARG A 14 17.616 -6.208 5.483 1.00 0.00 H new ATOM 0 HH11 ARG A 14 20.452 -5.999 3.486 1.00 0.00 H new ATOM 0 HH12 ARG A 14 21.478 -6.889 4.615 1.00 0.00 H new ATOM 0 HH21 ARG A 14 18.996 -7.128 7.067 1.00 0.00 H new ATOM 0 HH22 ARG A 14 20.661 -7.523 6.626 1.00 0.00 H new HETATM 223 N CGU A 15 21.160 -2.109 3.774 1.00 0.00 N HETATM 224 CA CGU A 15 22.447 -2.159 3.034 1.00 0.00 C HETATM 225 C CGU A 15 23.384 -1.132 3.645 1.00 0.00 C HETATM 226 O CGU A 15 24.573 -1.338 3.777 1.00 0.00 O HETATM 227 CB CGU A 15 22.211 -1.795 1.570 1.00 0.00 C HETATM 228 CG CGU A 15 22.144 -3.066 0.728 1.00 0.00 C HETATM 229 CD1 CGU A 15 21.907 -2.698 -0.737 1.00 0.00 C HETATM 230 CD2 CGU A 15 23.469 -3.825 0.835 1.00 0.00 C HETATM 231 OE11 CGU A 15 21.216 -1.721 -0.978 1.00 0.00 O HETATM 232 OE12 CGU A 15 22.421 -3.397 -1.595 1.00 0.00 O HETATM 233 OE21 CGU A 15 24.424 -3.243 1.323 1.00 0.00 O HETATM 234 OE22 CGU A 15 23.505 -4.974 0.428 1.00 0.00 O HETATM 0 HN2 CGU A 15 20.395 -2.730 3.510 1.00 0.00 H new HETATM 0 HG CGU A 15 21.328 -3.691 1.092 1.00 0.00 H new HETATM 0 HB3 CGU A 15 21.283 -1.232 1.470 1.00 0.00 H new HETATM 0 HB2 CGU A 15 23.014 -1.152 1.211 1.00 0.00 H new HETATM 0 HA CGU A 15 22.873 -3.160 3.096 1.00 0.00 H new ATOM 240 N LEU A 16 22.831 -0.021 4.007 1.00 0.00 N ATOM 241 CA LEU A 16 23.647 1.071 4.612 1.00 0.00 C ATOM 242 C LEU A 16 24.311 0.575 5.900 1.00 0.00 C ATOM 243 O LEU A 16 25.361 1.048 6.287 1.00 0.00 O ATOM 244 CB LEU A 16 22.742 2.263 4.934 1.00 0.00 C ATOM 245 CG LEU A 16 23.595 3.431 5.437 1.00 0.00 C ATOM 246 CD1 LEU A 16 24.576 3.855 4.344 1.00 0.00 C ATOM 247 CD2 LEU A 16 22.686 4.611 5.789 1.00 0.00 C ATOM 0 H LEU A 16 21.837 0.188 3.912 1.00 0.00 H new ATOM 0 HA LEU A 16 24.419 1.375 3.905 1.00 0.00 H new ATOM 0 HB2 LEU A 16 22.186 2.561 4.045 1.00 0.00 H new ATOM 0 HB3 LEU A 16 22.009 1.983 5.690 1.00 0.00 H new ATOM 0 HG LEU A 16 24.149 3.120 6.323 1.00 0.00 H new ATOM 0 HD11 LEU A 16 25.183 4.686 4.702 1.00 0.00 H new ATOM 0 HD12 LEU A 16 25.224 3.016 4.091 1.00 0.00 H new ATOM 0 HD13 LEU A 16 24.022 4.166 3.458 1.00 0.00 H new ATOM 0 HD21 LEU A 16 23.292 5.443 6.147 1.00 0.00 H new ATOM 0 HD22 LEU A 16 22.132 4.921 4.903 1.00 0.00 H new ATOM 0 HD23 LEU A 16 21.985 4.311 6.568 1.00 0.00 H new ATOM 259 N ALA A 17 23.707 -0.365 6.575 1.00 0.00 N ATOM 260 CA ALA A 17 24.310 -0.873 7.842 1.00 0.00 C ATOM 261 C ALA A 17 24.956 -2.238 7.605 1.00 0.00 C ATOM 262 O ALA A 17 25.436 -2.874 8.523 1.00 0.00 O ATOM 263 CB ALA A 17 23.222 -1.004 8.907 1.00 0.00 C ATOM 0 H ALA A 17 22.826 -0.802 6.306 1.00 0.00 H new ATOM 0 HA ALA A 17 25.073 -0.171 8.180 1.00 0.00 H new ATOM 0 HB1 ALA A 17 23.662 -1.375 9.833 1.00 0.00 H new ATOM 0 HB2 ALA A 17 22.769 -0.029 9.086 1.00 0.00 H new ATOM 0 HB3 ALA A 17 22.458 -1.702 8.563 1.00 0.00 H new ATOM 269 N ASN A 18 24.980 -2.691 6.385 1.00 0.00 N ATOM 270 CA ASN A 18 25.599 -4.005 6.090 1.00 0.00 C ATOM 271 C ASN A 18 26.250 -3.911 4.719 1.00 0.00 C ATOM 272 O ASN A 18 26.671 -4.900 4.152 1.00 0.00 O ATOM 273 CB ASN A 18 24.518 -5.082 6.075 1.00 0.00 C ATOM 274 CG ASN A 18 25.157 -6.451 6.319 1.00 0.00 C ATOM 275 OD1 ASN A 18 26.454 -6.538 6.440 1.00 0.00 O flip ATOM 276 ND2 ASN A 18 24.471 -7.450 6.396 1.00 0.00 N flip ATOM 0 H ASN A 18 24.595 -2.203 5.577 1.00 0.00 H new ATOM 0 HA ASN A 18 26.340 -4.263 6.847 1.00 0.00 H new ATOM 0 HB2 ASN A 18 23.773 -4.875 6.843 1.00 0.00 H new ATOM 0 HB3 ASN A 18 23.998 -5.077 5.117 1.00 0.00 H new ATOM 0 HD21 ASN A 18 23.458 -7.381 6.301 1.00 0.00 H new ATOM 0 HD22 ASN A 18 24.908 -8.358 6.555 1.00 0.00 H new HETATM 283 N NH2 A 19 26.325 -2.740 4.153 1.00 0.00 N TER 286 NH2 A 19