USER MOD reduce.3.24.130724 H: found=0, std=0, add=124, rem=0, adj=2 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 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 18 ASN :FLIP amide:sc= -0.0817 F(o=-2.1!,f=-0.082) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.275 6.253 -0.752 1.00 0.00 N ATOM 2 CA GLY A 1 1.433 4.963 -1.481 1.00 0.00 C ATOM 3 C GLY A 1 2.487 4.105 -0.780 1.00 0.00 C ATOM 4 O GLY A 1 3.598 4.537 -0.546 1.00 0.00 O ATOM 0 H1 GLY A 1 0.558 6.836 -1.229 1.00 0.00 H new ATOM 0 H2 GLY A 1 0.974 6.065 0.225 1.00 0.00 H new ATOM 0 H3 GLY A 1 2.183 6.760 -0.743 1.00 0.00 H new ATOM 0 HA2 GLY A 1 0.481 4.433 -1.514 1.00 0.00 H new ATOM 0 HA3 GLY A 1 1.729 5.151 -2.513 1.00 0.00 H new ATOM 10 N GLU A 2 2.149 2.891 -0.444 1.00 0.00 N ATOM 11 CA GLU A 2 3.132 2.005 0.241 1.00 0.00 C ATOM 12 C GLU A 2 3.854 1.149 -0.802 1.00 0.00 C ATOM 13 O GLU A 2 5.037 0.892 -0.698 1.00 0.00 O ATOM 14 CB GLU A 2 2.397 1.100 1.232 1.00 0.00 C ATOM 15 CG GLU A 2 3.385 0.118 1.865 1.00 0.00 C ATOM 16 CD GLU A 2 3.640 -1.044 0.902 1.00 0.00 C ATOM 17 OE1 GLU A 2 3.021 -1.064 -0.149 1.00 0.00 O ATOM 18 OE2 GLU A 2 4.448 -1.896 1.234 1.00 0.00 O ATOM 0 H GLU A 2 1.234 2.474 -0.614 1.00 0.00 H new ATOM 0 HA GLU A 2 3.861 2.611 0.779 1.00 0.00 H new ATOM 0 HB2 GLU A 2 1.922 1.703 2.006 1.00 0.00 H new ATOM 0 HB3 GLU A 2 1.604 0.554 0.721 1.00 0.00 H new ATOM 0 HG2 GLU A 2 4.322 0.626 2.095 1.00 0.00 H new ATOM 0 HG3 GLU A 2 2.987 -0.258 2.807 1.00 0.00 H new HETATM 25 N CGU A 3 3.151 0.709 -1.809 1.00 0.00 N HETATM 26 CA CGU A 3 3.792 -0.127 -2.860 1.00 0.00 C HETATM 27 C CGU A 3 4.884 0.684 -3.547 1.00 0.00 C HETATM 28 O CGU A 3 6.029 0.284 -3.618 1.00 0.00 O HETATM 29 CB CGU A 3 2.733 -0.502 -3.894 1.00 0.00 C HETATM 30 CG CGU A 3 2.895 -1.967 -4.295 1.00 0.00 C HETATM 31 CD1 CGU A 3 1.858 -2.324 -5.363 1.00 0.00 C HETATM 32 CD2 CGU A 3 2.673 -2.863 -3.076 1.00 0.00 C HETATM 33 OE11 CGU A 3 0.687 -2.067 -5.133 1.00 0.00 O HETATM 34 OE12 CGU A 3 2.252 -2.847 -6.393 1.00 0.00 O HETATM 35 OE21 CGU A 3 3.651 -3.366 -2.549 1.00 0.00 O HETATM 36 OE22 CGU A 3 1.528 -3.031 -2.690 1.00 0.00 O HETATM 0 HG CGU A 3 3.901 -2.119 -4.687 1.00 0.00 H new HETATM 0 HB3 CGU A 3 1.737 -0.336 -3.484 1.00 0.00 H new HETATM 0 HB2 CGU A 3 2.827 0.137 -4.772 1.00 0.00 H new HETATM 0 HA CGU A 3 4.223 -1.024 -2.414 1.00 0.00 H new HETATM 42 N CGU A 4 4.526 1.825 -4.055 1.00 0.00 N HETATM 43 CA CGU A 4 5.527 2.684 -4.750 1.00 0.00 C HETATM 44 C CGU A 4 6.823 2.741 -3.939 1.00 0.00 C HETATM 45 O CGU A 4 7.906 2.653 -4.481 1.00 0.00 O HETATM 46 CB CGU A 4 4.971 4.102 -4.913 1.00 0.00 C HETATM 47 CG CGU A 4 4.553 4.316 -6.366 1.00 0.00 C HETATM 48 CD1 CGU A 4 5.788 4.259 -7.266 1.00 0.00 C HETATM 49 CD2 CGU A 4 3.896 5.690 -6.516 1.00 0.00 C HETATM 50 OE11 CGU A 4 6.881 4.166 -6.732 1.00 0.00 O HETATM 51 OE12 CGU A 4 5.621 4.309 -8.473 1.00 0.00 O HETATM 52 OE21 CGU A 4 3.086 6.034 -5.670 1.00 0.00 O HETATM 53 OE22 CGU A 4 4.215 6.376 -7.473 1.00 0.00 O HETATM 0 HN2 CGU A 4 3.604 1.682 -4.466 1.00 0.00 H new HETATM 0 HG CGU A 4 3.847 3.536 -6.653 1.00 0.00 H new HETATM 0 HB3 CGU A 4 4.117 4.248 -4.252 1.00 0.00 H new HETATM 0 HB2 CGU A 4 5.725 4.836 -4.628 1.00 0.00 H new HETATM 0 HA CGU A 4 5.734 2.257 -5.732 1.00 0.00 H new ATOM 59 N LEU A 5 6.726 2.900 -2.648 1.00 0.00 N ATOM 60 CA LEU A 5 7.958 2.980 -1.811 1.00 0.00 C ATOM 61 C LEU A 5 8.495 1.574 -1.522 1.00 0.00 C ATOM 62 O LEU A 5 9.652 1.285 -1.750 1.00 0.00 O ATOM 63 CB LEU A 5 7.627 3.677 -0.491 1.00 0.00 C ATOM 64 CG LEU A 5 6.935 5.012 -0.776 1.00 0.00 C ATOM 65 CD1 LEU A 5 6.411 5.608 0.532 1.00 0.00 C ATOM 66 CD2 LEU A 5 7.938 5.980 -1.410 1.00 0.00 C ATOM 0 H LEU A 5 5.847 2.978 -2.136 1.00 0.00 H new ATOM 0 HA LEU A 5 8.718 3.546 -2.350 1.00 0.00 H new ATOM 0 HB2 LEU A 5 6.980 3.042 0.115 1.00 0.00 H new ATOM 0 HB3 LEU A 5 8.539 3.843 0.083 1.00 0.00 H new ATOM 0 HG LEU A 5 6.102 4.849 -1.459 1.00 0.00 H new ATOM 0 HD11 LEU A 5 5.919 6.559 0.327 1.00 0.00 H new ATOM 0 HD12 LEU A 5 5.697 4.920 0.985 1.00 0.00 H new ATOM 0 HD13 LEU A 5 7.243 5.771 1.217 1.00 0.00 H new ATOM 0 HD21 LEU A 5 7.447 6.931 -1.614 1.00 0.00 H new ATOM 0 HD22 LEU A 5 8.771 6.141 -0.725 1.00 0.00 H new ATOM 0 HD23 LEU A 5 8.312 5.558 -2.343 1.00 0.00 H new ATOM 78 N ALA A 6 7.670 0.703 -1.007 1.00 0.00 N ATOM 79 CA ALA A 6 8.142 -0.676 -0.689 1.00 0.00 C ATOM 80 C ALA A 6 8.641 -1.370 -1.960 1.00 0.00 C ATOM 81 O ALA A 6 9.275 -2.406 -1.901 1.00 0.00 O ATOM 82 CB ALA A 6 6.988 -1.481 -0.088 1.00 0.00 C ATOM 0 H ALA A 6 6.690 0.886 -0.793 1.00 0.00 H new ATOM 0 HA ALA A 6 8.962 -0.616 0.027 1.00 0.00 H new ATOM 0 HB1 ALA A 6 7.330 -2.489 0.145 1.00 0.00 H new ATOM 0 HB2 ALA A 6 6.642 -0.995 0.824 1.00 0.00 H new ATOM 0 HB3 ALA A 6 6.168 -1.533 -0.805 1.00 0.00 H new HETATM 88 N CGU A 7 8.361 -0.819 -3.109 1.00 0.00 N HETATM 89 CA CGU A 7 8.822 -1.465 -4.371 1.00 0.00 C HETATM 90 C CGU A 7 10.247 -1.014 -4.699 1.00 0.00 C HETATM 91 O CGU A 7 10.984 -1.706 -5.375 1.00 0.00 O HETATM 92 CB CGU A 7 7.888 -1.068 -5.514 1.00 0.00 C HETATM 93 CG CGU A 7 6.607 -1.903 -5.443 1.00 0.00 C HETATM 94 CD1 CGU A 7 5.661 -1.492 -6.572 1.00 0.00 C HETATM 95 CD2 CGU A 7 6.952 -3.385 -5.606 1.00 0.00 C HETATM 96 OE11 CGU A 7 4.876 -2.327 -6.994 1.00 0.00 O HETATM 97 OE12 CGU A 7 5.736 -0.352 -6.996 1.00 0.00 O HETATM 98 OE21 CGU A 7 7.676 -3.705 -6.536 1.00 0.00 O HETATM 99 OE22 CGU A 7 6.488 -4.173 -4.800 1.00 0.00 O HETATM 0 HG CGU A 7 6.127 -1.736 -4.479 1.00 0.00 H new HETATM 0 HB3 CGU A 7 7.647 -0.007 -5.448 1.00 0.00 H new HETATM 0 HB2 CGU A 7 8.383 -1.224 -6.473 1.00 0.00 H new HETATM 0 HA CGU A 7 8.810 -2.548 -4.244 1.00 0.00 H new ATOM 105 N LYS A 8 10.643 0.136 -4.233 1.00 0.00 N ATOM 106 CA LYS A 8 12.023 0.620 -4.532 1.00 0.00 C ATOM 107 C LYS A 8 13.005 0.034 -3.515 1.00 0.00 C ATOM 108 O LYS A 8 13.989 -0.582 -3.876 1.00 0.00 O ATOM 109 CB LYS A 8 12.073 2.150 -4.461 1.00 0.00 C ATOM 110 CG LYS A 8 10.680 2.746 -4.698 1.00 0.00 C ATOM 111 CD LYS A 8 10.125 2.303 -6.060 1.00 0.00 C ATOM 112 CE LYS A 8 11.176 2.523 -7.152 1.00 0.00 C ATOM 113 NZ LYS A 8 10.524 2.451 -8.489 1.00 0.00 N ATOM 0 H LYS A 8 10.076 0.761 -3.660 1.00 0.00 H new ATOM 0 HA LYS A 8 12.299 0.299 -5.536 1.00 0.00 H new ATOM 0 HB2 LYS A 8 12.447 2.462 -3.486 1.00 0.00 H new ATOM 0 HB3 LYS A 8 12.770 2.532 -5.207 1.00 0.00 H new ATOM 0 HG2 LYS A 8 10.004 2.430 -3.904 1.00 0.00 H new ATOM 0 HG3 LYS A 8 10.733 3.834 -4.658 1.00 0.00 H new ATOM 0 HD2 LYS A 8 9.843 1.251 -6.022 1.00 0.00 H new ATOM 0 HD3 LYS A 8 9.222 2.867 -6.294 1.00 0.00 H new ATOM 0 HE2 LYS A 8 11.655 3.493 -7.021 1.00 0.00 H new ATOM 0 HE3 LYS A 8 11.959 1.768 -7.076 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 11.237 2.600 -9.231 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 10.087 1.515 -8.612 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 9.792 3.187 -8.559 1.00 0.00 H new ATOM 127 N ALA A 9 12.754 0.217 -2.247 1.00 0.00 N ATOM 128 CA ALA A 9 13.683 -0.334 -1.220 1.00 0.00 C ATOM 129 C ALA A 9 15.127 -0.026 -1.616 1.00 0.00 C ATOM 130 O ALA A 9 15.973 -0.899 -1.630 1.00 0.00 O ATOM 131 CB ALA A 9 13.495 -1.847 -1.118 1.00 0.00 C ATOM 0 H ALA A 9 11.948 0.723 -1.879 1.00 0.00 H new ATOM 0 HA ALA A 9 13.466 0.125 -0.255 1.00 0.00 H new ATOM 0 HB1 ALA A 9 14.175 -2.248 -0.367 1.00 0.00 H new ATOM 0 HB2 ALA A 9 12.467 -2.067 -0.831 1.00 0.00 H new ATOM 0 HB3 ALA A 9 13.709 -2.306 -2.083 1.00 0.00 H new HETATM 137 N HYP A 10 15.403 1.217 -1.909 1.00 0.00 N HETATM 138 CA HYP A 10 16.764 1.684 -2.270 1.00 0.00 C HETATM 139 C HYP A 10 17.766 0.999 -1.336 1.00 0.00 C HETATM 140 O HYP A 10 17.359 0.261 -0.477 1.00 0.00 O HETATM 141 CB HYP A 10 16.711 3.206 -2.002 1.00 0.00 C HETATM 142 CG HYP A 10 15.339 3.495 -1.463 1.00 0.00 C HETATM 143 CD HYP A 10 14.780 2.159 -0.999 1.00 0.00 C HETATM 144 OD1 HYP A 10 14.511 4.013 -2.432 1.00 0.00 O HETATM 0 HD23 HYP A 10 13.693 2.129 -1.068 1.00 0.00 H new HETATM 0 HD22 HYP A 10 15.039 1.951 0.039 1.00 0.00 H new HETATM 0 HG HYP A 10 15.398 4.230 -0.660 1.00 0.00 H new HETATM 0 HD1 HYP A 10 13.627 4.188 -2.047 1.00 0.00 H new HETATM 0 HB3 HYP A 10 17.479 3.501 -1.287 1.00 0.00 H new HETATM 0 HB2 HYP A 10 16.895 3.768 -2.918 1.00 0.00 H new HETATM 0 HA HYP A 10 17.061 1.462 -3.295 1.00 0.00 H new HETATM 152 N CGU A 11 19.047 1.222 -1.479 1.00 0.00 N HETATM 153 CA CGU A 11 20.029 0.562 -0.568 1.00 0.00 C HETATM 154 C CGU A 11 19.524 0.713 0.865 1.00 0.00 C HETATM 155 O CGU A 11 20.016 1.503 1.645 1.00 0.00 O HETATM 156 CB CGU A 11 21.384 1.241 -0.675 1.00 0.00 C HETATM 157 CG CGU A 11 21.210 2.689 -1.127 1.00 0.00 C HETATM 158 CD1 CGU A 11 22.575 3.375 -1.196 1.00 0.00 C HETATM 159 CD2 CGU A 11 20.334 3.449 -0.128 1.00 0.00 C HETATM 160 OE11 CGU A 11 23.567 2.700 -0.980 1.00 0.00 O HETATM 161 OE12 CGU A 11 22.603 4.564 -1.464 1.00 0.00 O HETATM 162 OE21 CGU A 11 19.216 3.017 0.100 1.00 0.00 O HETATM 163 OE22 CGU A 11 20.795 4.453 0.386 1.00 0.00 O HETATM 0 HN2 CGU A 11 19.209 1.228 -2.486 1.00 0.00 H new HETATM 0 HG CGU A 11 20.738 2.693 -2.109 1.00 0.00 H new HETATM 0 HB3 CGU A 11 21.892 1.211 0.289 1.00 0.00 H new HETATM 0 HB2 CGU A 11 22.014 0.704 -1.384 1.00 0.00 H new HETATM 0 HA CGU A 11 20.132 -0.488 -0.842 1.00 0.00 H new ATOM 169 N PHE A 12 18.504 -0.009 1.168 1.00 0.00 N ATOM 170 CA PHE A 12 17.849 0.063 2.496 1.00 0.00 C ATOM 171 C PHE A 12 18.345 -1.066 3.414 1.00 0.00 C ATOM 172 O PHE A 12 18.552 -0.863 4.593 1.00 0.00 O ATOM 173 CB PHE A 12 16.333 -0.038 2.269 1.00 0.00 C ATOM 174 CG PHE A 12 15.900 -1.481 2.107 1.00 0.00 C ATOM 175 CD1 PHE A 12 16.586 -2.341 1.238 1.00 0.00 C ATOM 176 CD2 PHE A 12 14.800 -1.956 2.829 1.00 0.00 C ATOM 177 CE1 PHE A 12 16.172 -3.670 1.097 1.00 0.00 C ATOM 178 CE2 PHE A 12 14.386 -3.285 2.688 1.00 0.00 C ATOM 179 CZ PHE A 12 15.073 -4.144 1.822 1.00 0.00 C ATOM 0 H PHE A 12 18.074 -0.676 0.527 1.00 0.00 H new ATOM 0 HA PHE A 12 18.095 1.003 2.990 1.00 0.00 H new ATOM 0 HB2 PHE A 12 15.806 0.411 3.111 1.00 0.00 H new ATOM 0 HB3 PHE A 12 16.057 0.530 1.380 1.00 0.00 H new ATOM 0 HD1 PHE A 12 17.434 -1.978 0.677 1.00 0.00 H new ATOM 0 HD2 PHE A 12 14.269 -1.295 3.497 1.00 0.00 H new ATOM 0 HE1 PHE A 12 16.702 -4.331 0.427 1.00 0.00 H new ATOM 0 HE2 PHE A 12 13.536 -3.648 3.247 1.00 0.00 H new ATOM 0 HZ PHE A 12 14.755 -5.171 1.714 1.00 0.00 H new ATOM 189 N ALA A 13 18.539 -2.248 2.893 1.00 0.00 N ATOM 190 CA ALA A 13 19.021 -3.366 3.749 1.00 0.00 C ATOM 191 C ALA A 13 20.523 -3.206 4.004 1.00 0.00 C ATOM 192 O ALA A 13 21.030 -3.593 5.038 1.00 0.00 O ATOM 193 CB ALA A 13 18.766 -4.698 3.042 1.00 0.00 C ATOM 0 H ALA A 13 18.384 -2.486 1.913 1.00 0.00 H new ATOM 0 HA ALA A 13 18.487 -3.349 4.699 1.00 0.00 H new ATOM 0 HB1 ALA A 13 19.119 -5.516 3.669 1.00 0.00 H new ATOM 0 HB2 ALA A 13 17.698 -4.815 2.861 1.00 0.00 H new ATOM 0 HB3 ALA A 13 19.299 -4.713 2.091 1.00 0.00 H new ATOM 199 N ARG A 14 21.240 -2.638 3.071 1.00 0.00 N ATOM 200 CA ARG A 14 22.706 -2.460 3.271 1.00 0.00 C ATOM 201 C ARG A 14 22.953 -1.220 4.138 1.00 0.00 C ATOM 202 O ARG A 14 23.607 -1.291 5.160 1.00 0.00 O ATOM 203 CB ARG A 14 23.398 -2.288 1.917 1.00 0.00 C ATOM 204 CG ARG A 14 23.296 -0.830 1.472 1.00 0.00 C ATOM 205 CD ARG A 14 23.839 -0.691 0.048 1.00 0.00 C ATOM 206 NE ARG A 14 22.919 -1.370 -0.906 1.00 0.00 N ATOM 207 CZ ARG A 14 23.162 -1.327 -2.188 1.00 0.00 C ATOM 208 NH1 ARG A 14 24.394 -1.339 -2.620 1.00 0.00 N ATOM 209 NH2 ARG A 14 22.174 -1.271 -3.037 1.00 0.00 N ATOM 0 H ARG A 14 20.875 -2.291 2.184 1.00 0.00 H new ATOM 0 HA ARG A 14 23.113 -3.340 3.769 1.00 0.00 H new ATOM 0 HB2 ARG A 14 24.444 -2.584 1.992 1.00 0.00 H new ATOM 0 HB3 ARG A 14 22.935 -2.939 1.175 1.00 0.00 H new ATOM 0 HG2 ARG A 14 22.258 -0.499 1.511 1.00 0.00 H new ATOM 0 HG3 ARG A 14 23.860 -0.191 2.152 1.00 0.00 H new ATOM 0 HD2 ARG A 14 23.937 0.363 -0.213 1.00 0.00 H new ATOM 0 HD3 ARG A 14 24.835 -1.130 -0.017 1.00 0.00 H new ATOM 0 HE ARG A 14 22.100 -1.868 -0.558 1.00 0.00 H new ATOM 0 HH11 ARG A 14 25.167 -1.382 -1.956 1.00 0.00 H new ATOM 0 HH12 ARG A 14 24.584 -1.305 -3.622 1.00 0.00 H new ATOM 0 HH21 ARG A 14 21.212 -1.261 -2.699 1.00 0.00 H new ATOM 0 HH22 ARG A 14 22.364 -1.237 -4.039 1.00 0.00 H new HETATM 223 N CGU A 15 22.431 -0.086 3.746 1.00 0.00 N HETATM 224 CA CGU A 15 22.642 1.140 4.561 1.00 0.00 C HETATM 225 C CGU A 15 22.429 0.780 6.020 1.00 0.00 C HETATM 226 O CGU A 15 23.114 1.245 6.910 1.00 0.00 O HETATM 227 CB CGU A 15 21.611 2.193 4.166 1.00 0.00 C HETATM 228 CG CGU A 15 22.238 3.197 3.201 1.00 0.00 C HETATM 229 CD1 CGU A 15 21.194 4.238 2.799 1.00 0.00 C HETATM 230 CD2 CGU A 15 23.406 3.911 3.884 1.00 0.00 C HETATM 231 OE11 CGU A 15 21.566 5.388 2.633 1.00 0.00 O HETATM 232 OE12 CGU A 15 20.038 3.868 2.666 1.00 0.00 O HETATM 233 OE21 CGU A 15 24.502 3.855 3.352 1.00 0.00 O HETATM 234 OE22 CGU A 15 23.184 4.505 4.926 1.00 0.00 O HETATM 0 HN2 CGU A 15 22.530 -0.047 2.732 1.00 0.00 H new HETATM 0 HG CGU A 15 22.595 2.666 2.319 1.00 0.00 H new HETATM 0 HB3 CGU A 15 20.750 1.715 3.699 1.00 0.00 H new HETATM 0 HB2 CGU A 15 21.246 2.708 5.054 1.00 0.00 H new HETATM 0 HA CGU A 15 23.647 1.530 4.399 1.00 0.00 H new ATOM 240 N LEU A 16 21.466 -0.049 6.253 1.00 0.00 N ATOM 241 CA LEU A 16 21.150 -0.475 7.646 1.00 0.00 C ATOM 242 C LEU A 16 22.314 -1.288 8.213 1.00 0.00 C ATOM 243 O LEU A 16 22.574 -1.273 9.399 1.00 0.00 O ATOM 244 CB LEU A 16 19.886 -1.337 7.639 1.00 0.00 C ATOM 245 CG LEU A 16 19.117 -1.130 8.944 1.00 0.00 C ATOM 246 CD1 LEU A 16 20.035 -1.418 10.135 1.00 0.00 C ATOM 247 CD2 LEU A 16 18.627 0.318 9.019 1.00 0.00 C ATOM 0 H LEU A 16 20.871 -0.460 5.533 1.00 0.00 H new ATOM 0 HA LEU A 16 20.990 0.407 8.265 1.00 0.00 H new ATOM 0 HB2 LEU A 16 19.258 -1.072 6.789 1.00 0.00 H new ATOM 0 HB3 LEU A 16 20.151 -2.388 7.524 1.00 0.00 H new ATOM 0 HG LEU A 16 18.264 -1.808 8.973 1.00 0.00 H new ATOM 0 HD11 LEU A 16 19.484 -1.269 11.064 1.00 0.00 H new ATOM 0 HD12 LEU A 16 20.387 -2.448 10.083 1.00 0.00 H new ATOM 0 HD13 LEU A 16 20.889 -0.741 10.108 1.00 0.00 H new ATOM 0 HD21 LEU A 16 18.078 0.469 9.949 1.00 0.00 H new ATOM 0 HD22 LEU A 16 19.482 0.993 8.989 1.00 0.00 H new ATOM 0 HD23 LEU A 16 17.971 0.525 8.173 1.00 0.00 H new ATOM 259 N ALA A 17 23.016 -1.999 7.376 1.00 0.00 N ATOM 260 CA ALA A 17 24.161 -2.815 7.870 1.00 0.00 C ATOM 261 C ALA A 17 25.476 -2.148 7.468 1.00 0.00 C ATOM 262 O ALA A 17 26.545 -2.693 7.655 1.00 0.00 O ATOM 263 CB ALA A 17 24.091 -4.214 7.256 1.00 0.00 C ATOM 0 H ALA A 17 22.847 -2.051 6.371 1.00 0.00 H new ATOM 0 HA ALA A 17 24.110 -2.891 8.956 1.00 0.00 H new ATOM 0 HB1 ALA A 17 24.928 -4.812 7.617 1.00 0.00 H new ATOM 0 HB2 ALA A 17 23.154 -4.691 7.543 1.00 0.00 H new ATOM 0 HB3 ALA A 17 24.141 -4.138 6.170 1.00 0.00 H new ATOM 269 N ASN A 18 25.403 -0.969 6.921 1.00 0.00 N ATOM 270 CA ASN A 18 26.635 -0.258 6.508 1.00 0.00 C ATOM 271 C ASN A 18 26.408 1.229 6.735 1.00 0.00 C ATOM 272 O ASN A 18 27.195 2.056 6.318 1.00 0.00 O ATOM 273 CB ASN A 18 26.897 -0.522 5.027 1.00 0.00 C ATOM 274 CG ASN A 18 28.377 -0.290 4.714 1.00 0.00 C ATOM 275 OD1 ASN A 18 29.154 0.222 5.629 1.00 0.00 O flip ATOM 276 ND2 ASN A 18 28.830 -0.576 3.623 1.00 0.00 N flip ATOM 0 H ASN A 18 24.534 -0.466 6.742 1.00 0.00 H new ATOM 0 HA ASN A 18 27.494 -0.603 7.083 1.00 0.00 H new ATOM 0 HB2 ASN A 18 26.619 -1.545 4.776 1.00 0.00 H new ATOM 0 HB3 ASN A 18 26.279 0.136 4.416 1.00 0.00 H new ATOM 0 HD21 ASN A 18 28.223 -0.976 2.908 1.00 0.00 H new ATOM 0 HD22 ASN A 18 29.817 -0.416 3.423 1.00 0.00 H new HETATM 283 N NH2 A 19 25.329 1.601 7.364 1.00 0.00 N TER 286 NH2 A 19