USER MOD reduce.3.24.130724 H: found=0, std=0, add=128, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 135 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 ALA C :(H bumps) USER MOD NoAdj-H: A 11 CGU H : A 11 CGU N : A 10 ALA 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+ -121:sc= 0.135 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 137:sc= -4.95! (180deg=-8.06!) USER MOD Single : A 18 ASN :FLIP amide:sc= -6.83! C(o=-11!,f=-6.8!) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 3.745 0.034 12.728 1.00 0.00 N ATOM 2 CA GLY A 1 4.805 1.074 12.856 1.00 0.00 C ATOM 3 C GLY A 1 5.263 1.505 11.462 1.00 0.00 C ATOM 4 O GLY A 1 4.776 1.019 10.461 1.00 0.00 O ATOM 0 H1 GLY A 1 2.876 0.365 13.194 1.00 0.00 H new ATOM 0 H2 GLY A 1 3.553 -0.144 11.721 1.00 0.00 H new ATOM 0 H3 GLY A 1 4.066 -0.846 13.180 1.00 0.00 H new ATOM 0 HA2 GLY A 1 4.423 1.933 13.407 1.00 0.00 H new ATOM 0 HA3 GLY A 1 5.649 0.681 13.423 1.00 0.00 H new ATOM 10 N GLU A 2 6.197 2.414 11.389 1.00 0.00 N ATOM 11 CA GLU A 2 6.684 2.876 10.059 1.00 0.00 C ATOM 12 C GLU A 2 8.193 2.645 9.958 1.00 0.00 C ATOM 13 O GLU A 2 8.933 3.499 9.516 1.00 0.00 O ATOM 14 CB GLU A 2 6.384 4.367 9.896 1.00 0.00 C ATOM 15 CG GLU A 2 4.879 4.603 10.033 1.00 0.00 C ATOM 16 CD GLU A 2 4.555 6.055 9.677 1.00 0.00 C ATOM 17 OE1 GLU A 2 4.851 6.450 8.560 1.00 0.00 O ATOM 18 OE2 GLU A 2 4.014 6.746 10.524 1.00 0.00 O1- ATOM 0 H GLU A 2 6.643 2.856 12.193 1.00 0.00 H new ATOM 0 HA GLU A 2 6.178 2.315 9.273 1.00 0.00 H new ATOM 0 HB2 GLU A 2 6.923 4.942 10.649 1.00 0.00 H new ATOM 0 HB3 GLU A 2 6.730 4.714 8.922 1.00 0.00 H new ATOM 0 HG2 GLU A 2 4.333 3.926 9.376 1.00 0.00 H new ATOM 0 HG3 GLU A 2 4.558 4.387 11.052 1.00 0.00 H new HETATM 25 N CGU A 3 8.655 1.495 10.367 1.00 0.00 N HETATM 26 CA CGU A 3 10.115 1.208 10.294 1.00 0.00 C HETATM 27 C CGU A 3 10.394 0.290 9.106 1.00 0.00 C HETATM 28 O CGU A 3 11.487 0.250 8.580 1.00 0.00 O HETATM 29 CB CGU A 3 10.562 0.510 11.582 1.00 0.00 C HETATM 30 CG CGU A 3 12.063 0.221 11.510 1.00 0.00 C HETATM 31 CD1 CGU A 3 12.841 1.537 11.497 1.00 0.00 C HETATM 32 CD2 CGU A 3 12.488 -0.590 12.736 1.00 0.00 C HETATM 33 OE11 CGU A 3 12.710 2.289 12.449 1.00 0.00 O HETATM 34 OE12 CGU A 3 13.554 1.772 10.535 1.00 0.00 O HETATM 35 OE21 CGU A 3 12.892 -1.729 12.557 1.00 0.00 O HETATM 36 OE22 CGU A 3 12.403 -0.062 13.832 1.00 0.00 O HETATM 0 HG CGU A 3 12.273 -0.342 10.601 1.00 0.00 H new HETATM 0 HB3 CGU A 3 10.343 1.139 12.444 1.00 0.00 H new HETATM 0 HB2 CGU A 3 10.008 -0.419 11.716 1.00 0.00 H new HETATM 0 HA CGU A 3 10.662 2.143 10.173 1.00 0.00 H new HETATM 42 N CGU A 4 9.411 -0.448 8.682 1.00 0.00 N HETATM 43 CA CGU A 4 9.614 -1.369 7.526 1.00 0.00 C HETATM 44 C CGU A 4 9.562 -0.566 6.233 1.00 0.00 C HETATM 45 O CGU A 4 10.107 -0.953 5.217 1.00 0.00 O HETATM 46 CB CGU A 4 8.512 -2.428 7.509 1.00 0.00 C HETATM 47 CG CGU A 4 8.337 -2.988 8.916 1.00 0.00 C HETATM 48 CD1 CGU A 4 7.599 -1.970 9.786 1.00 0.00 C HETATM 49 CD2 CGU A 4 7.516 -4.277 8.860 1.00 0.00 C HETATM 50 OE11 CGU A 4 6.830 -1.198 9.236 1.00 0.00 O HETATM 51 OE12 CGU A 4 7.813 -1.981 10.987 1.00 0.00 O HETATM 52 OE21 CGU A 4 6.990 -4.576 7.801 1.00 0.00 O HETATM 53 OE22 CGU A 4 7.426 -4.944 9.878 1.00 0.00 O HETATM 0 HG CGU A 4 9.320 -3.195 9.340 1.00 0.00 H new HETATM 0 HB3 CGU A 4 7.577 -1.992 7.159 1.00 0.00 H new HETATM 0 HB2 CGU A 4 8.770 -3.228 6.815 1.00 0.00 H new HETATM 0 HA CGU A 4 10.583 -1.860 7.619 1.00 0.00 H new ATOM 59 N LEU A 5 8.906 0.553 6.269 1.00 0.00 N ATOM 60 CA LEU A 5 8.803 1.399 5.052 1.00 0.00 C ATOM 61 C LEU A 5 10.151 2.079 4.802 1.00 0.00 C ATOM 62 O LEU A 5 10.582 2.233 3.677 1.00 0.00 O ATOM 63 CB LEU A 5 7.707 2.460 5.271 1.00 0.00 C ATOM 64 CG LEU A 5 7.991 3.697 4.415 1.00 0.00 C ATOM 65 CD1 LEU A 5 8.073 3.303 2.938 1.00 0.00 C ATOM 66 CD2 LEU A 5 6.863 4.712 4.607 1.00 0.00 C ATOM 0 H LEU A 5 8.433 0.922 7.094 1.00 0.00 H new ATOM 0 HA LEU A 5 8.544 0.788 4.187 1.00 0.00 H new ATOM 0 HB2 LEU A 5 6.733 2.046 5.012 1.00 0.00 H new ATOM 0 HB3 LEU A 5 7.666 2.739 6.324 1.00 0.00 H new ATOM 0 HG LEU A 5 8.941 4.136 4.721 1.00 0.00 H new ATOM 0 HD11 LEU A 5 8.275 4.189 2.336 1.00 0.00 H new ATOM 0 HD12 LEU A 5 8.875 2.579 2.799 1.00 0.00 H new ATOM 0 HD13 LEU A 5 7.127 2.861 2.626 1.00 0.00 H new ATOM 0 HD21 LEU A 5 7.061 5.595 3.999 1.00 0.00 H new ATOM 0 HD22 LEU A 5 5.916 4.266 4.302 1.00 0.00 H new ATOM 0 HD23 LEU A 5 6.807 4.999 5.657 1.00 0.00 H new ATOM 78 N ALA A 6 10.822 2.486 5.844 1.00 0.00 N ATOM 79 CA ALA A 6 12.146 3.158 5.655 1.00 0.00 C ATOM 80 C ALA A 6 13.173 2.138 5.160 1.00 0.00 C ATOM 81 O ALA A 6 14.038 2.452 4.367 1.00 0.00 O ATOM 82 CB ALA A 6 12.636 3.767 6.976 1.00 0.00 C ATOM 0 H ALA A 6 10.517 2.385 6.812 1.00 0.00 H new ATOM 0 HA ALA A 6 12.029 3.954 4.920 1.00 0.00 H new ATOM 0 HB1 ALA A 6 13.600 4.251 6.818 1.00 0.00 H new ATOM 0 HB2 ALA A 6 11.913 4.504 7.327 1.00 0.00 H new ATOM 0 HB3 ALA A 6 12.743 2.980 7.722 1.00 0.00 H new HETATM 88 N CGU A 7 13.091 0.919 5.622 1.00 0.00 N HETATM 89 CA CGU A 7 14.074 -0.108 5.172 1.00 0.00 C HETATM 90 C CGU A 7 13.865 -0.409 3.684 1.00 0.00 C HETATM 91 O CGU A 7 14.790 -0.774 2.984 1.00 0.00 O HETATM 92 CB CGU A 7 13.900 -1.392 5.988 1.00 0.00 C HETATM 93 CG CGU A 7 14.065 -1.079 7.477 1.00 0.00 C HETATM 94 CD1 CGU A 7 13.645 -2.293 8.307 1.00 0.00 C HETATM 95 CD2 CGU A 7 15.533 -0.764 7.776 1.00 0.00 C HETATM 96 OE11 CGU A 7 12.507 -2.320 8.748 1.00 0.00 O HETATM 97 OE12 CGU A 7 14.467 -3.176 8.487 1.00 0.00 O HETATM 98 OE21 CGU A 7 15.776 0.102 8.600 1.00 0.00 O HETATM 99 OE22 CGU A 7 16.386 -1.395 7.176 1.00 0.00 O HETATM 0 HG CGU A 7 13.441 -0.222 7.731 1.00 0.00 H new HETATM 0 HB3 CGU A 7 12.916 -1.822 5.803 1.00 0.00 H new HETATM 0 HB2 CGU A 7 14.635 -2.134 5.678 1.00 0.00 H new HETATM 0 HA CGU A 7 15.083 0.276 5.323 1.00 0.00 H new ATOM 105 N LYS A 8 12.664 -0.261 3.187 1.00 0.00 N ATOM 106 CA LYS A 8 12.424 -0.545 1.742 1.00 0.00 C ATOM 107 C LYS A 8 12.898 0.640 0.896 1.00 0.00 C ATOM 108 O LYS A 8 13.263 0.485 -0.253 1.00 0.00 O ATOM 109 CB LYS A 8 10.934 -0.782 1.500 1.00 0.00 C ATOM 110 CG LYS A 8 10.529 -2.135 2.091 1.00 0.00 C ATOM 111 CD LYS A 8 9.166 -2.553 1.533 1.00 0.00 C ATOM 112 CE LYS A 8 8.126 -1.483 1.866 1.00 0.00 C ATOM 113 NZ LYS A 8 8.351 -0.284 1.010 1.00 0.00 N1+ ATOM 0 H LYS A 8 11.845 0.042 3.715 1.00 0.00 H new ATOM 0 HA LYS A 8 12.981 -1.438 1.458 1.00 0.00 H new ATOM 0 HB2 LYS A 8 10.349 0.016 1.957 1.00 0.00 H new ATOM 0 HB3 LYS A 8 10.721 -0.762 0.431 1.00 0.00 H new ATOM 0 HG2 LYS A 8 11.279 -2.888 1.848 1.00 0.00 H new ATOM 0 HG3 LYS A 8 10.483 -2.069 3.178 1.00 0.00 H new ATOM 0 HD2 LYS A 8 9.230 -2.689 0.453 1.00 0.00 H new ATOM 0 HD3 LYS A 8 8.866 -3.511 1.958 1.00 0.00 H new ATOM 0 HE2 LYS A 8 7.122 -1.875 1.704 1.00 0.00 H new ATOM 0 HE3 LYS A 8 8.195 -1.209 2.919 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 7.438 0.069 0.660 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 8.818 0.459 1.569 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 8.955 -0.542 0.204 1.00 0.00 H new ATOM 127 N ALA A 9 12.902 1.823 1.450 1.00 0.00 N ATOM 128 CA ALA A 9 13.361 3.007 0.670 1.00 0.00 C ATOM 129 C ALA A 9 14.889 3.031 0.648 1.00 0.00 C ATOM 130 O ALA A 9 15.504 3.147 -0.393 1.00 0.00 O ATOM 131 CB ALA A 9 12.842 4.287 1.327 1.00 0.00 C ATOM 0 H ALA A 9 12.608 2.020 2.407 1.00 0.00 H new ATOM 0 HA ALA A 9 12.978 2.944 -0.349 1.00 0.00 H new ATOM 0 HB1 ALA A 9 13.179 5.152 0.755 1.00 0.00 H new ATOM 0 HB2 ALA A 9 11.752 4.269 1.349 1.00 0.00 H new ATOM 0 HB3 ALA A 9 13.225 4.354 2.345 1.00 0.00 H new ATOM 137 N ALA A 10 15.507 2.919 1.792 1.00 0.00 N ATOM 138 CA ALA A 10 16.996 2.932 1.839 1.00 0.00 C ATOM 139 C ALA A 10 17.535 1.732 1.060 1.00 0.00 C ATOM 140 O ALA A 10 18.569 1.806 0.422 1.00 0.00 O ATOM 141 CB ALA A 10 17.459 2.850 3.295 1.00 0.00 C ATOM 0 H ALA A 10 15.045 2.819 2.696 1.00 0.00 H new ATOM 0 HA ALA A 10 17.370 3.853 1.393 1.00 0.00 H new ATOM 0 HB1 ALA A 10 18.548 2.859 3.331 1.00 0.00 H new ATOM 0 HB2 ALA A 10 17.070 3.704 3.849 1.00 0.00 H new ATOM 0 HB3 ALA A 10 17.089 1.928 3.743 1.00 0.00 H new HETATM 147 N CGU A 11 16.841 0.627 1.098 1.00 0.00 N HETATM 148 CA CGU A 11 17.319 -0.572 0.352 1.00 0.00 C HETATM 149 C CGU A 11 17.151 -0.325 -1.146 1.00 0.00 C HETATM 150 O CGU A 11 18.082 -0.467 -1.914 1.00 0.00 O HETATM 151 CB CGU A 11 16.503 -1.808 0.765 1.00 0.00 C HETATM 152 CG CGU A 11 16.559 -2.852 -0.352 1.00 0.00 C HETATM 153 CD1 CGU A 11 16.165 -4.222 0.205 1.00 0.00 C HETATM 154 CD2 CGU A 11 15.570 -2.472 -1.456 1.00 0.00 C HETATM 155 OE11 CGU A 11 17.012 -4.862 0.806 1.00 0.00 O HETATM 156 OE12 CGU A 11 15.022 -4.609 0.020 1.00 0.00 O HETATM 157 OE21 CGU A 11 15.896 -2.678 -2.613 1.00 0.00 O HETATM 158 OE22 CGU A 11 14.504 -1.983 -1.125 1.00 0.00 O HETATM 0 HG CGU A 11 17.572 -2.890 -0.753 1.00 0.00 H new HETATM 0 HB3 CGU A 11 16.900 -2.227 1.689 1.00 0.00 H new HETATM 0 HB2 CGU A 11 15.469 -1.525 0.962 1.00 0.00 H new HETATM 0 HA CGU A 11 18.369 -0.749 0.583 1.00 0.00 H new ATOM 164 N PHE A 12 15.974 0.046 -1.575 1.00 0.00 N ATOM 165 CA PHE A 12 15.793 0.297 -3.057 1.00 0.00 C ATOM 166 C PHE A 12 16.994 1.112 -3.539 1.00 0.00 C ATOM 167 O PHE A 12 17.421 0.999 -4.671 1.00 0.00 O ATOM 168 CB PHE A 12 14.487 1.077 -3.388 1.00 0.00 C ATOM 169 CG PHE A 12 14.494 1.454 -4.871 1.00 0.00 C ATOM 170 CD1 PHE A 12 15.332 2.485 -5.341 1.00 0.00 C ATOM 171 CD2 PHE A 12 13.666 0.773 -5.782 1.00 0.00 C ATOM 172 CE1 PHE A 12 15.335 2.823 -6.700 1.00 0.00 C ATOM 173 CE2 PHE A 12 13.677 1.119 -7.139 1.00 0.00 C ATOM 174 CZ PHE A 12 14.509 2.142 -7.597 1.00 0.00 C ATOM 0 H PHE A 12 15.147 0.186 -0.994 1.00 0.00 H new ATOM 0 HA PHE A 12 15.720 -0.668 -3.558 1.00 0.00 H new ATOM 0 HB2 PHE A 12 13.615 0.465 -3.159 1.00 0.00 H new ATOM 0 HB3 PHE A 12 14.418 1.974 -2.772 1.00 0.00 H new ATOM 0 HD1 PHE A 12 15.973 3.015 -4.652 1.00 0.00 H new ATOM 0 HD2 PHE A 12 13.020 -0.019 -5.434 1.00 0.00 H new ATOM 0 HE1 PHE A 12 15.979 3.614 -7.056 1.00 0.00 H new ATOM 0 HE2 PHE A 12 13.039 0.592 -7.834 1.00 0.00 H new ATOM 0 HZ PHE A 12 14.514 2.407 -8.644 1.00 0.00 H new ATOM 184 N ALA A 13 17.550 1.927 -2.681 1.00 0.00 N ATOM 185 CA ALA A 13 18.739 2.741 -3.094 1.00 0.00 C ATOM 186 C ALA A 13 19.915 1.806 -3.404 1.00 0.00 C ATOM 187 O ALA A 13 20.464 1.828 -4.487 1.00 0.00 O ATOM 188 CB ALA A 13 19.143 3.712 -1.975 1.00 0.00 C ATOM 0 H ALA A 13 17.238 2.066 -1.720 1.00 0.00 H new ATOM 0 HA ALA A 13 18.477 3.317 -3.982 1.00 0.00 H new ATOM 0 HB1 ALA A 13 20.008 4.294 -2.293 1.00 0.00 H new ATOM 0 HB2 ALA A 13 18.313 4.384 -1.759 1.00 0.00 H new ATOM 0 HB3 ALA A 13 19.396 3.148 -1.077 1.00 0.00 H new ATOM 194 N ARG A 14 20.310 0.982 -2.465 1.00 0.00 N ATOM 195 CA ARG A 14 21.452 0.054 -2.721 1.00 0.00 C ATOM 196 C ARG A 14 21.283 -0.618 -4.088 1.00 0.00 C ATOM 197 O ARG A 14 22.234 -0.787 -4.823 1.00 0.00 O ATOM 198 CB ARG A 14 21.497 -1.023 -1.631 1.00 0.00 C ATOM 199 CG ARG A 14 22.177 -0.460 -0.380 1.00 0.00 C ATOM 200 CD ARG A 14 21.461 0.817 0.061 1.00 0.00 C ATOM 201 NE ARG A 14 22.045 1.299 1.344 1.00 0.00 N ATOM 202 CZ ARG A 14 21.970 0.557 2.416 1.00 0.00 C ATOM 203 NH1 ARG A 14 23.048 0.008 2.906 1.00 0.00 N1+ ATOM 204 NH2 ARG A 14 20.818 0.364 2.997 1.00 0.00 N ATOM 0 H ARG A 14 19.893 0.913 -1.537 1.00 0.00 H new ATOM 0 HA ARG A 14 22.381 0.625 -2.711 1.00 0.00 H new ATOM 0 HB2 ARG A 14 20.487 -1.354 -1.390 1.00 0.00 H new ATOM 0 HB3 ARG A 14 22.041 -1.896 -1.991 1.00 0.00 H new ATOM 0 HG2 ARG A 14 22.154 -1.198 0.422 1.00 0.00 H new ATOM 0 HG3 ARG A 14 23.226 -0.248 -0.588 1.00 0.00 H new ATOM 0 HD2 ARG A 14 21.560 1.585 -0.706 1.00 0.00 H new ATOM 0 HD3 ARG A 14 20.395 0.624 0.184 1.00 0.00 H new ATOM 0 HE ARG A 14 22.504 2.209 1.385 1.00 0.00 H new ATOM 0 HH11 ARG A 14 23.949 0.159 2.452 1.00 0.00 H new ATOM 0 HH12 ARG A 14 22.990 -0.572 3.743 1.00 0.00 H new ATOM 0 HH21 ARG A 14 19.975 0.793 2.614 1.00 0.00 H new ATOM 0 HH22 ARG A 14 20.760 -0.216 3.834 1.00 0.00 H new HETATM 218 N CGU A 15 20.084 -1.001 -4.439 1.00 0.00 N HETATM 219 CA CGU A 15 19.880 -1.659 -5.769 1.00 0.00 C HETATM 220 C CGU A 15 20.156 -0.644 -6.879 1.00 0.00 C HETATM 221 O CGU A 15 20.753 -0.961 -7.888 1.00 0.00 O HETATM 222 CB CGU A 15 18.439 -2.173 -5.904 1.00 0.00 C HETATM 223 CG CGU A 15 17.924 -2.658 -4.548 1.00 0.00 C HETATM 224 CD1 CGU A 15 16.699 -3.549 -4.760 1.00 0.00 C HETATM 225 CD2 CGU A 15 19.011 -3.473 -3.845 1.00 0.00 C HETATM 226 OE11 CGU A 15 16.725 -4.678 -4.298 1.00 0.00 O HETATM 227 OE12 CGU A 15 15.755 -3.088 -5.380 1.00 0.00 O HETATM 228 OE21 CGU A 15 19.620 -4.301 -4.501 1.00 0.00 O HETATM 229 OE22 CGU A 15 19.215 -3.255 -2.662 1.00 0.00 O HETATM 0 HG CGU A 15 17.658 -1.796 -3.937 1.00 0.00 H new HETATM 0 HB3 CGU A 15 17.796 -1.379 -6.283 1.00 0.00 H new HETATM 0 HB2 CGU A 15 18.401 -2.987 -6.628 1.00 0.00 H new HETATM 0 HA CGU A 15 20.564 -2.504 -5.851 1.00 0.00 H new ATOM 235 N LEU A 16 19.728 0.575 -6.699 1.00 0.00 N ATOM 236 CA LEU A 16 19.969 1.609 -7.744 1.00 0.00 C ATOM 237 C LEU A 16 21.458 1.634 -8.097 1.00 0.00 C ATOM 238 O LEU A 16 21.832 1.767 -9.245 1.00 0.00 O ATOM 239 CB LEU A 16 19.543 2.979 -7.207 1.00 0.00 C ATOM 240 CG LEU A 16 19.484 3.990 -8.355 1.00 0.00 C ATOM 241 CD1 LEU A 16 18.777 5.260 -7.877 1.00 0.00 C ATOM 242 CD2 LEU A 16 20.904 4.342 -8.806 1.00 0.00 C ATOM 0 H LEU A 16 19.222 0.899 -5.875 1.00 0.00 H new ATOM 0 HA LEU A 16 19.390 1.374 -8.637 1.00 0.00 H new ATOM 0 HB2 LEU A 16 18.568 2.904 -6.726 1.00 0.00 H new ATOM 0 HB3 LEU A 16 20.248 3.318 -6.448 1.00 0.00 H new ATOM 0 HG LEU A 16 18.935 3.555 -9.191 1.00 0.00 H new ATOM 0 HD11 LEU A 16 18.734 5.981 -8.693 1.00 0.00 H new ATOM 0 HD12 LEU A 16 17.765 5.014 -7.556 1.00 0.00 H new ATOM 0 HD13 LEU A 16 19.328 5.690 -7.041 1.00 0.00 H new ATOM 0 HD21 LEU A 16 20.858 5.062 -9.623 1.00 0.00 H new ATOM 0 HD22 LEU A 16 21.454 4.776 -7.971 1.00 0.00 H new ATOM 0 HD23 LEU A 16 21.412 3.439 -9.145 1.00 0.00 H new ATOM 254 N ALA A 17 22.311 1.508 -7.117 1.00 0.00 N ATOM 255 CA ALA A 17 23.776 1.530 -7.393 1.00 0.00 C ATOM 256 C ALA A 17 24.176 0.272 -8.168 1.00 0.00 C ATOM 257 O ALA A 17 25.052 0.304 -9.009 1.00 0.00 O ATOM 258 CB ALA A 17 24.543 1.576 -6.069 1.00 0.00 C ATOM 0 H ALA A 17 22.056 1.391 -6.136 1.00 0.00 H new ATOM 0 HA ALA A 17 24.017 2.411 -7.987 1.00 0.00 H new ATOM 0 HB1 ALA A 17 25.614 1.592 -6.269 1.00 0.00 H new ATOM 0 HB2 ALA A 17 24.263 2.474 -5.518 1.00 0.00 H new ATOM 0 HB3 ALA A 17 24.298 0.695 -5.476 1.00 0.00 H new ATOM 264 N ASN A 18 23.547 -0.835 -7.890 1.00 0.00 N ATOM 265 CA ASN A 18 23.905 -2.094 -8.617 1.00 0.00 C ATOM 266 C ASN A 18 23.468 -1.982 -10.079 1.00 0.00 C ATOM 267 O ASN A 18 23.772 -2.831 -10.893 1.00 0.00 O ATOM 268 CB ASN A 18 23.203 -3.291 -7.967 1.00 0.00 C ATOM 269 CG ASN A 18 23.084 -3.056 -6.461 1.00 0.00 C ATOM 270 OD1 ASN A 18 23.750 -2.075 -5.913 1.00 0.00 O flip ATOM 271 ND2 ASN A 18 22.384 -3.772 -5.775 1.00 0.00 N flip ATOM 0 H ASN A 18 22.805 -0.927 -7.196 1.00 0.00 H new ATOM 0 HA ASN A 18 24.984 -2.240 -8.567 1.00 0.00 H new ATOM 0 HB2 ASN A 18 22.214 -3.427 -8.404 1.00 0.00 H new ATOM 0 HB3 ASN A 18 23.765 -4.205 -8.160 1.00 0.00 H new ATOM 0 HD21 ASN A 18 21.864 -4.538 -6.203 1.00 0.00 H new ATOM 0 HD22 ASN A 18 22.316 -3.608 -4.771 1.00 0.00 H new ATOM 278 N TYR A 19 22.762 -0.940 -10.423 1.00 0.00 N ATOM 279 CA TYR A 19 22.317 -0.779 -11.832 1.00 0.00 C ATOM 280 C TYR A 19 23.391 -0.028 -12.620 1.00 0.00 C ATOM 281 O TYR A 19 23.531 -0.209 -13.813 1.00 0.00 O ATOM 282 CB TYR A 19 21.006 0.009 -11.860 1.00 0.00 C ATOM 283 CG TYR A 19 20.874 0.721 -13.183 1.00 0.00 C ATOM 284 CD1 TYR A 19 21.654 1.852 -13.444 1.00 0.00 C ATOM 285 CD2 TYR A 19 19.975 0.249 -14.144 1.00 0.00 C ATOM 286 CE1 TYR A 19 21.535 2.515 -14.672 1.00 0.00 C ATOM 287 CE2 TYR A 19 19.855 0.911 -15.373 1.00 0.00 C ATOM 288 CZ TYR A 19 20.635 2.044 -15.636 1.00 0.00 C ATOM 289 OH TYR A 19 20.516 2.697 -16.846 1.00 0.00 O ATOM 0 H TYR A 19 22.475 -0.195 -9.788 1.00 0.00 H new ATOM 0 HA TYR A 19 22.159 -1.758 -12.284 1.00 0.00 H new ATOM 0 HB2 TYR A 19 20.162 -0.664 -11.712 1.00 0.00 H new ATOM 0 HB3 TYR A 19 20.986 0.731 -11.043 1.00 0.00 H new ATOM 0 HD1 TYR A 19 22.347 2.214 -12.699 1.00 0.00 H new ATOM 0 HD2 TYR A 19 19.374 -0.625 -13.939 1.00 0.00 H new ATOM 0 HE1 TYR A 19 22.137 3.389 -14.875 1.00 0.00 H new ATOM 0 HE2 TYR A 19 19.161 0.548 -16.117 1.00 0.00 H new ATOM 0 HH TYR A 19 19.849 2.240 -17.400 1.00 0.00 H new HETATM 299 N NH2 A 20 24.165 0.818 -11.997 1.00 0.00 N TER 302 NH2 A 20