USER MOD reduce.3.24.130724 H: found=0, std=0, add=128, rem=0, adj=3 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 161:sc= -0.0375 (180deg=-0.342) USER MOD Single : A 18 ASN :FLIP amide:sc= -6.07! C(o=-11!,f=-6.1!) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 5.607 2.366 13.478 1.00 0.00 N ATOM 2 CA GLY A 1 5.066 3.579 12.804 1.00 0.00 C ATOM 3 C GLY A 1 5.466 3.561 11.328 1.00 0.00 C ATOM 4 O GLY A 1 4.668 3.266 10.462 1.00 0.00 O ATOM 0 H1 GLY A 1 5.336 2.377 14.482 1.00 0.00 H new ATOM 0 H2 GLY A 1 5.219 1.514 13.024 1.00 0.00 H new ATOM 0 H3 GLY A 1 6.644 2.359 13.400 1.00 0.00 H new ATOM 0 HA2 GLY A 1 3.980 3.607 12.898 1.00 0.00 H new ATOM 0 HA3 GLY A 1 5.451 4.478 13.285 1.00 0.00 H new ATOM 10 N GLU A 2 6.698 3.876 11.035 1.00 0.00 N ATOM 11 CA GLU A 2 7.147 3.875 9.615 1.00 0.00 C ATOM 12 C GLU A 2 8.608 3.424 9.541 1.00 0.00 C ATOM 13 O GLU A 2 9.413 4.007 8.843 1.00 0.00 O ATOM 14 CB GLU A 2 7.016 5.287 9.038 1.00 0.00 C ATOM 15 CG GLU A 2 7.707 6.287 9.968 1.00 0.00 C ATOM 16 CD GLU A 2 7.760 7.658 9.292 1.00 0.00 C ATOM 17 OE1 GLU A 2 8.241 8.588 9.919 1.00 0.00 O ATOM 18 OE2 GLU A 2 7.318 7.755 8.159 1.00 0.00 O1- ATOM 0 H GLU A 2 7.412 4.134 11.717 1.00 0.00 H new ATOM 0 HA GLU A 2 6.527 3.189 9.038 1.00 0.00 H new ATOM 0 HB2 GLU A 2 7.464 5.328 8.045 1.00 0.00 H new ATOM 0 HB3 GLU A 2 5.964 5.548 8.924 1.00 0.00 H new ATOM 0 HG2 GLU A 2 7.166 6.356 10.912 1.00 0.00 H new ATOM 0 HG3 GLU A 2 8.715 5.946 10.202 1.00 0.00 H new HETATM 25 N CGU A 3 8.955 2.388 10.256 1.00 0.00 N HETATM 26 CA CGU A 3 10.363 1.897 10.225 1.00 0.00 C HETATM 27 C CGU A 3 10.495 0.807 9.162 1.00 0.00 C HETATM 28 O CGU A 3 11.561 0.568 8.632 1.00 0.00 O HETATM 29 CB CGU A 3 10.732 1.316 11.590 1.00 0.00 C HETATM 30 CG CGU A 3 12.180 0.823 11.555 1.00 0.00 C HETATM 31 CD1 CGU A 3 13.115 1.996 11.251 1.00 0.00 C HETATM 32 CD2 CGU A 3 12.558 0.233 12.915 1.00 0.00 C HETATM 33 OE11 CGU A 3 13.388 2.223 10.084 1.00 0.00 O HETATM 34 OE12 CGU A 3 13.543 2.645 12.190 1.00 0.00 O HETATM 35 OE21 CGU A 3 13.654 -0.290 13.028 1.00 0.00 O HETATM 36 OE22 CGU A 3 11.744 0.313 13.820 1.00 0.00 O HETATM 0 HG CGU A 3 12.276 0.061 10.782 1.00 0.00 H new HETATM 0 HB3 CGU A 3 10.612 2.073 12.365 1.00 0.00 H new HETATM 0 HB2 CGU A 3 10.062 0.494 11.841 1.00 0.00 H new HETATM 0 HA CGU A 3 11.031 2.725 9.989 1.00 0.00 H new HETATM 42 N CGU A 4 9.417 0.150 8.842 1.00 0.00 N HETATM 43 CA CGU A 4 9.480 -0.922 7.808 1.00 0.00 C HETATM 44 C CGU A 4 9.433 -0.271 6.432 1.00 0.00 C HETATM 45 O CGU A 4 9.897 -0.817 5.451 1.00 0.00 O HETATM 46 CB CGU A 4 8.289 -1.867 7.971 1.00 0.00 C HETATM 47 CG CGU A 4 8.128 -2.218 9.446 1.00 0.00 C HETATM 48 CD1 CGU A 4 7.514 -1.030 10.191 1.00 0.00 C HETATM 49 CD2 CGU A 4 7.201 -3.425 9.594 1.00 0.00 C HETATM 50 OE11 CGU A 4 6.439 -0.603 9.802 1.00 0.00 O HETATM 51 OE12 CGU A 4 8.129 -0.568 11.138 1.00 0.00 O HETATM 52 OE21 CGU A 4 6.721 -3.905 8.581 1.00 0.00 O HETATM 53 OE22 CGU A 4 6.985 -3.848 10.719 1.00 0.00 O HETATM 0 HG CGU A 4 9.107 -2.454 9.863 1.00 0.00 H new HETATM 0 HB3 CGU A 4 7.381 -1.395 7.596 1.00 0.00 H new HETATM 0 HB2 CGU A 4 8.444 -2.772 7.384 1.00 0.00 H new HETATM 0 HA CGU A 4 10.401 -1.494 7.920 1.00 0.00 H new ATOM 59 N LEU A 5 8.878 0.902 6.362 1.00 0.00 N ATOM 60 CA LEU A 5 8.797 1.615 5.060 1.00 0.00 C ATOM 61 C LEU A 5 10.168 2.205 4.727 1.00 0.00 C ATOM 62 O LEU A 5 10.493 2.446 3.580 1.00 0.00 O ATOM 63 CB LEU A 5 7.764 2.740 5.151 1.00 0.00 C ATOM 64 CG LEU A 5 6.363 2.140 5.277 1.00 0.00 C ATOM 65 CD1 LEU A 5 6.279 1.290 6.546 1.00 0.00 C ATOM 66 CD2 LEU A 5 5.332 3.268 5.354 1.00 0.00 C ATOM 0 H LEU A 5 8.474 1.401 7.154 1.00 0.00 H new ATOM 0 HA LEU A 5 8.497 0.917 4.279 1.00 0.00 H new ATOM 0 HB2 LEU A 5 7.977 3.375 6.011 1.00 0.00 H new ATOM 0 HB3 LEU A 5 7.821 3.373 4.265 1.00 0.00 H new ATOM 0 HG LEU A 5 6.159 1.515 4.408 1.00 0.00 H new ATOM 0 HD11 LEU A 5 5.280 0.864 6.633 1.00 0.00 H new ATOM 0 HD12 LEU A 5 7.013 0.486 6.495 1.00 0.00 H new ATOM 0 HD13 LEU A 5 6.484 1.914 7.416 1.00 0.00 H new ATOM 0 HD21 LEU A 5 4.333 2.842 5.444 1.00 0.00 H new ATOM 0 HD22 LEU A 5 5.540 3.892 6.223 1.00 0.00 H new ATOM 0 HD23 LEU A 5 5.388 3.874 4.450 1.00 0.00 H new ATOM 78 N ALA A 6 10.978 2.432 5.723 1.00 0.00 N ATOM 79 CA ALA A 6 12.335 3.002 5.460 1.00 0.00 C ATOM 80 C ALA A 6 13.287 1.872 5.068 1.00 0.00 C ATOM 81 O ALA A 6 14.161 2.044 4.243 1.00 0.00 O ATOM 82 CB ALA A 6 12.871 3.707 6.714 1.00 0.00 C ATOM 0 H ALA A 6 10.764 2.250 6.703 1.00 0.00 H new ATOM 0 HA ALA A 6 12.264 3.729 4.651 1.00 0.00 H new ATOM 0 HB1 ALA A 6 13.860 4.117 6.507 1.00 0.00 H new ATOM 0 HB2 ALA A 6 12.195 4.515 6.994 1.00 0.00 H new ATOM 0 HB3 ALA A 6 12.940 2.991 7.533 1.00 0.00 H new HETATM 88 N CGU A 7 13.122 0.716 5.650 1.00 0.00 N HETATM 89 CA CGU A 7 14.018 -0.420 5.304 1.00 0.00 C HETATM 90 C CGU A 7 13.712 -0.893 3.880 1.00 0.00 C HETATM 91 O CGU A 7 14.570 -1.415 3.195 1.00 0.00 O HETATM 92 CB CGU A 7 13.797 -1.571 6.292 1.00 0.00 C HETATM 93 CG CGU A 7 14.098 -1.090 7.712 1.00 0.00 C HETATM 94 CD1 CGU A 7 13.772 -2.204 8.710 1.00 0.00 C HETATM 95 CD2 CGU A 7 15.582 -0.739 7.834 1.00 0.00 C HETATM 96 OE11 CGU A 7 12.715 -2.799 8.580 1.00 0.00 O HETATM 97 OE12 CGU A 7 14.586 -2.444 9.587 1.00 0.00 O HETATM 98 OE21 CGU A 7 15.885 0.260 8.464 1.00 0.00 O HETATM 99 OE22 CGU A 7 16.391 -1.475 7.292 1.00 0.00 O HETATM 0 HG CGU A 7 13.491 -0.210 7.925 1.00 0.00 H new HETATM 0 HB3 CGU A 7 12.769 -1.927 6.228 1.00 0.00 H new HETATM 0 HB2 CGU A 7 14.442 -2.412 6.037 1.00 0.00 H new HETATM 0 HA CGU A 7 15.057 -0.095 5.362 1.00 0.00 H new ATOM 105 N LYS A 8 12.499 -0.715 3.424 1.00 0.00 N ATOM 106 CA LYS A 8 12.160 -1.156 2.042 1.00 0.00 C ATOM 107 C LYS A 8 12.641 -0.106 1.034 1.00 0.00 C ATOM 108 O LYS A 8 12.970 -0.424 -0.092 1.00 0.00 O ATOM 109 CB LYS A 8 10.646 -1.350 1.915 1.00 0.00 C ATOM 110 CG LYS A 8 10.211 -2.538 2.776 1.00 0.00 C ATOM 111 CD LYS A 8 8.686 -2.656 2.753 1.00 0.00 C ATOM 112 CE LYS A 8 8.268 -4.009 3.333 1.00 0.00 C ATOM 113 NZ LYS A 8 8.851 -4.169 4.696 1.00 0.00 N1+ ATOM 0 H LYS A 8 11.735 -0.286 3.946 1.00 0.00 H new ATOM 0 HA LYS A 8 12.656 -2.104 1.834 1.00 0.00 H new ATOM 0 HB2 LYS A 8 10.125 -0.447 2.232 1.00 0.00 H new ATOM 0 HB3 LYS A 8 10.377 -1.524 0.873 1.00 0.00 H new ATOM 0 HG2 LYS A 8 10.663 -3.457 2.401 1.00 0.00 H new ATOM 0 HG3 LYS A 8 10.560 -2.405 3.800 1.00 0.00 H new ATOM 0 HD2 LYS A 8 8.240 -1.847 3.332 1.00 0.00 H new ATOM 0 HD3 LYS A 8 8.319 -2.558 1.731 1.00 0.00 H new ATOM 0 HE2 LYS A 8 7.181 -4.076 3.381 1.00 0.00 H new ATOM 0 HE3 LYS A 8 8.608 -4.816 2.684 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 8.329 -4.906 5.212 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 9.851 -4.444 4.616 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 8.780 -3.269 5.212 1.00 0.00 H new ATOM 127 N ALA A 9 12.696 1.142 1.425 1.00 0.00 N ATOM 128 CA ALA A 9 13.171 2.192 0.483 1.00 0.00 C ATOM 129 C ALA A 9 14.694 2.280 0.571 1.00 0.00 C ATOM 130 O ALA A 9 15.368 2.578 -0.395 1.00 0.00 O ATOM 131 CB ALA A 9 12.555 3.540 0.866 1.00 0.00 C ATOM 0 H ALA A 9 12.433 1.475 2.352 1.00 0.00 H new ATOM 0 HA ALA A 9 12.873 1.940 -0.535 1.00 0.00 H new ATOM 0 HB1 ALA A 9 12.903 4.308 0.176 1.00 0.00 H new ATOM 0 HB2 ALA A 9 11.468 3.471 0.814 1.00 0.00 H new ATOM 0 HB3 ALA A 9 12.854 3.801 1.881 1.00 0.00 H new ATOM 137 N ALA A 10 15.242 2.014 1.726 1.00 0.00 N ATOM 138 CA ALA A 10 16.721 2.069 1.881 1.00 0.00 C ATOM 139 C ALA A 10 17.347 0.938 1.067 1.00 0.00 C ATOM 140 O ALA A 10 18.449 1.054 0.563 1.00 0.00 O ATOM 141 CB ALA A 10 17.089 1.904 3.357 1.00 0.00 C ATOM 0 H ALA A 10 14.727 1.761 2.569 1.00 0.00 H new ATOM 0 HA ALA A 10 17.094 3.030 1.525 1.00 0.00 H new ATOM 0 HB1 ALA A 10 18.173 1.945 3.469 1.00 0.00 H new ATOM 0 HB2 ALA A 10 16.634 2.707 3.937 1.00 0.00 H new ATOM 0 HB3 ALA A 10 16.723 0.943 3.718 1.00 0.00 H new HETATM 147 N CGU A 11 16.647 -0.155 0.919 1.00 0.00 N HETATM 148 CA CGU A 11 17.208 -1.281 0.119 1.00 0.00 C HETATM 149 C CGU A 11 17.102 -0.925 -1.362 1.00 0.00 C HETATM 150 O CGU A 11 18.072 -0.978 -2.090 1.00 0.00 O HETATM 151 CB CGU A 11 16.438 -2.582 0.400 1.00 0.00 C HETATM 152 CG CGU A 11 16.820 -3.628 -0.651 1.00 0.00 C HETATM 153 CD1 CGU A 11 16.995 -4.991 0.021 1.00 0.00 C HETATM 154 CD2 CGU A 11 15.707 -3.738 -1.695 1.00 0.00 C HETATM 155 OE11 CGU A 11 18.062 -5.567 -0.122 1.00 0.00 O HETATM 156 OE12 CGU A 11 16.060 -5.438 0.664 1.00 0.00 O HETATM 157 OE21 CGU A 11 14.580 -3.999 -1.306 1.00 0.00 O HETATM 158 OE22 CGU A 11 16.002 -3.561 -2.865 1.00 0.00 O HETATM 0 HG CGU A 11 17.751 -3.326 -1.130 1.00 0.00 H new HETATM 0 HB3 CGU A 11 16.673 -2.950 1.399 1.00 0.00 H new HETATM 0 HB2 CGU A 11 15.364 -2.397 0.373 1.00 0.00 H new HETATM 0 HA CGU A 11 18.251 -1.438 0.395 1.00 0.00 H new ATOM 164 N PHE A 12 15.938 -0.537 -1.818 1.00 0.00 N ATOM 165 CA PHE A 12 15.819 -0.157 -3.264 1.00 0.00 C ATOM 166 C PHE A 12 16.999 0.756 -3.596 1.00 0.00 C ATOM 167 O PHE A 12 17.469 0.799 -4.717 1.00 0.00 O ATOM 168 CB PHE A 12 14.494 0.589 -3.534 1.00 0.00 C ATOM 169 CG PHE A 12 13.330 -0.160 -2.883 1.00 0.00 C ATOM 170 CD1 PHE A 12 12.137 0.519 -2.581 1.00 0.00 C ATOM 171 CD2 PHE A 12 13.432 -1.533 -2.587 1.00 0.00 C ATOM 172 CE1 PHE A 12 11.066 -0.163 -1.992 1.00 0.00 C ATOM 173 CE2 PHE A 12 12.358 -2.208 -1.997 1.00 0.00 C ATOM 174 CZ PHE A 12 11.177 -1.524 -1.701 1.00 0.00 C ATOM 0 H PHE A 12 15.081 -0.467 -1.269 1.00 0.00 H new ATOM 0 HA PHE A 12 15.826 -1.053 -3.884 1.00 0.00 H new ATOM 0 HB2 PHE A 12 14.551 1.603 -3.139 1.00 0.00 H new ATOM 0 HB3 PHE A 12 14.327 0.674 -4.608 1.00 0.00 H new ATOM 0 HD1 PHE A 12 12.046 1.572 -2.804 1.00 0.00 H new ATOM 0 HD2 PHE A 12 14.342 -2.067 -2.816 1.00 0.00 H new ATOM 0 HE1 PHE A 12 10.152 0.365 -1.762 1.00 0.00 H new ATOM 0 HE2 PHE A 12 12.442 -3.260 -1.770 1.00 0.00 H new ATOM 0 HZ PHE A 12 10.349 -2.048 -1.247 1.00 0.00 H new ATOM 184 N ALA A 13 17.493 1.475 -2.621 1.00 0.00 N ATOM 185 CA ALA A 13 18.662 2.374 -2.884 1.00 0.00 C ATOM 186 C ALA A 13 19.884 1.517 -3.240 1.00 0.00 C ATOM 187 O ALA A 13 20.476 1.675 -4.289 1.00 0.00 O ATOM 188 CB ALA A 13 18.981 3.222 -1.644 1.00 0.00 C ATOM 0 H ALA A 13 17.143 1.481 -1.663 1.00 0.00 H new ATOM 0 HA ALA A 13 18.416 3.041 -3.710 1.00 0.00 H new ATOM 0 HB1 ALA A 13 19.833 3.868 -1.855 1.00 0.00 H new ATOM 0 HB2 ALA A 13 18.116 3.834 -1.389 1.00 0.00 H new ATOM 0 HB3 ALA A 13 19.221 2.567 -0.807 1.00 0.00 H new ATOM 194 N ARG A 14 20.268 0.609 -2.378 1.00 0.00 N ATOM 195 CA ARG A 14 21.447 -0.251 -2.678 1.00 0.00 C ATOM 196 C ARG A 14 21.350 -0.780 -4.114 1.00 0.00 C ATOM 197 O ARG A 14 22.331 -0.837 -4.829 1.00 0.00 O ATOM 198 CB ARG A 14 21.471 -1.433 -1.704 1.00 0.00 C ATOM 199 CG ARG A 14 21.492 -0.917 -0.263 1.00 0.00 C ATOM 200 CD ARG A 14 22.800 -0.166 -0.003 1.00 0.00 C ATOM 201 NE ARG A 14 23.035 -0.069 1.467 1.00 0.00 N ATOM 202 CZ ARG A 14 22.167 0.541 2.228 1.00 0.00 C ATOM 203 NH1 ARG A 14 21.522 -0.127 3.146 1.00 0.00 N1+ ATOM 204 NH2 ARG A 14 21.947 1.817 2.074 1.00 0.00 N ATOM 0 H ARG A 14 19.815 0.428 -1.482 1.00 0.00 H new ATOM 0 HA ARG A 14 22.359 0.336 -2.570 1.00 0.00 H new ATOM 0 HB2 ARG A 14 20.596 -2.064 -1.861 1.00 0.00 H new ATOM 0 HB3 ARG A 14 22.348 -2.052 -1.891 1.00 0.00 H new ATOM 0 HG2 ARG A 14 20.642 -0.257 -0.090 1.00 0.00 H new ATOM 0 HG3 ARG A 14 21.395 -1.750 0.433 1.00 0.00 H new ATOM 0 HD2 ARG A 14 23.631 -0.685 -0.481 1.00 0.00 H new ATOM 0 HD3 ARG A 14 22.752 0.831 -0.441 1.00 0.00 H new ATOM 0 HE ARG A 14 23.874 -0.479 1.878 1.00 0.00 H new ATOM 0 HH11 ARG A 14 21.696 -1.125 3.268 1.00 0.00 H new ATOM 0 HH12 ARG A 14 20.844 0.349 3.741 1.00 0.00 H new ATOM 0 HH21 ARG A 14 22.453 2.339 1.359 1.00 0.00 H new ATOM 0 HH22 ARG A 14 21.269 2.293 2.669 1.00 0.00 H new HETATM 218 N CGU A 15 20.177 -1.165 -4.546 1.00 0.00 N HETATM 219 CA CGU A 15 20.037 -1.686 -5.946 1.00 0.00 C HETATM 220 C CGU A 15 20.184 -0.524 -6.932 1.00 0.00 C HETATM 221 O CGU A 15 20.675 -0.691 -8.031 1.00 0.00 O HETATM 222 CB CGU A 15 18.662 -2.344 -6.148 1.00 0.00 C HETATM 223 CG CGU A 15 18.223 -3.058 -4.867 1.00 0.00 C HETATM 224 CD1 CGU A 15 17.036 -3.973 -5.175 1.00 0.00 C HETATM 225 CD2 CGU A 15 19.373 -3.912 -4.331 1.00 0.00 C HETATM 226 OE11 CGU A 15 15.915 -3.495 -5.125 1.00 0.00 O HETATM 227 OE12 CGU A 15 17.267 -5.137 -5.456 1.00 0.00 O HETATM 228 OE21 CGU A 15 19.231 -5.124 -4.322 1.00 0.00 O HETATM 229 OE22 CGU A 15 20.377 -3.341 -3.937 1.00 0.00 O HETATM 0 HG CGU A 15 17.939 -2.313 -4.124 1.00 0.00 H new HETATM 0 HB3 CGU A 15 17.926 -1.588 -6.422 1.00 0.00 H new HETATM 0 HB2 CGU A 15 18.709 -3.056 -6.972 1.00 0.00 H new HETATM 0 HA CGU A 15 20.812 -2.432 -6.120 1.00 0.00 H new ATOM 235 N LEU A 16 19.763 0.650 -6.550 1.00 0.00 N ATOM 236 CA LEU A 16 19.881 1.818 -7.470 1.00 0.00 C ATOM 237 C LEU A 16 21.356 2.052 -7.805 1.00 0.00 C ATOM 238 O LEU A 16 21.702 2.394 -8.918 1.00 0.00 O ATOM 239 CB LEU A 16 19.307 3.067 -6.786 1.00 0.00 C ATOM 240 CG LEU A 16 18.232 3.713 -7.668 1.00 0.00 C ATOM 241 CD1 LEU A 16 18.754 3.859 -9.099 1.00 0.00 C ATOM 242 CD2 LEU A 16 16.971 2.843 -7.666 1.00 0.00 C ATOM 0 H LEU A 16 19.343 0.852 -5.643 1.00 0.00 H new ATOM 0 HA LEU A 16 19.326 1.619 -8.387 1.00 0.00 H new ATOM 0 HB2 LEU A 16 18.880 2.797 -5.820 1.00 0.00 H new ATOM 0 HB3 LEU A 16 20.106 3.783 -6.592 1.00 0.00 H new ATOM 0 HG LEU A 16 17.990 4.699 -7.272 1.00 0.00 H new ATOM 0 HD11 LEU A 16 17.986 4.319 -9.721 1.00 0.00 H new ATOM 0 HD12 LEU A 16 19.645 4.487 -9.099 1.00 0.00 H new ATOM 0 HD13 LEU A 16 19.003 2.876 -9.497 1.00 0.00 H new ATOM 0 HD21 LEU A 16 16.209 3.305 -8.294 1.00 0.00 H new ATOM 0 HD22 LEU A 16 17.211 1.854 -8.055 1.00 0.00 H new ATOM 0 HD23 LEU A 16 16.594 2.750 -6.647 1.00 0.00 H new ATOM 254 N ALA A 17 22.226 1.871 -6.850 1.00 0.00 N ATOM 255 CA ALA A 17 23.678 2.085 -7.115 1.00 0.00 C ATOM 256 C ALA A 17 24.214 0.949 -7.989 1.00 0.00 C ATOM 257 O ALA A 17 25.142 1.125 -8.752 1.00 0.00 O ATOM 258 CB ALA A 17 24.440 2.108 -5.789 1.00 0.00 C ATOM 0 H ALA A 17 21.995 1.585 -5.899 1.00 0.00 H new ATOM 0 HA ALA A 17 23.814 3.035 -7.632 1.00 0.00 H new ATOM 0 HB1 ALA A 17 25.501 2.264 -5.982 1.00 0.00 H new ATOM 0 HB2 ALA A 17 24.061 2.918 -5.166 1.00 0.00 H new ATOM 0 HB3 ALA A 17 24.301 1.158 -5.273 1.00 0.00 H new ATOM 264 N ASN A 18 23.637 -0.218 -7.884 1.00 0.00 N ATOM 265 CA ASN A 18 24.122 -1.364 -8.712 1.00 0.00 C ATOM 266 C ASN A 18 23.504 -1.279 -10.110 1.00 0.00 C ATOM 267 O ASN A 18 23.540 -2.224 -10.873 1.00 0.00 O ATOM 268 CB ASN A 18 23.716 -2.690 -8.060 1.00 0.00 C ATOM 269 CG ASN A 18 23.637 -2.513 -6.542 1.00 0.00 C ATOM 270 OD1 ASN A 18 24.178 -1.461 -5.991 1.00 0.00 O flip ATOM 271 ND2 ASN A 18 23.082 -3.343 -5.849 1.00 0.00 N flip ATOM 0 H ASN A 18 22.855 -0.429 -7.264 1.00 0.00 H new ATOM 0 HA ASN A 18 25.209 -1.317 -8.784 1.00 0.00 H new ATOM 0 HB2 ASN A 18 22.752 -3.018 -8.449 1.00 0.00 H new ATOM 0 HB3 ASN A 18 24.440 -3.466 -8.309 1.00 0.00 H new ATOM 0 HD21 ASN A 18 22.659 -4.166 -6.279 1.00 0.00 H new ATOM 0 HD22 ASN A 18 23.039 -3.217 -4.838 1.00 0.00 H new ATOM 278 N TYR A 19 22.939 -0.154 -10.452 1.00 0.00 N ATOM 279 CA TYR A 19 22.321 -0.007 -11.795 1.00 0.00 C ATOM 280 C TYR A 19 23.387 0.429 -12.802 1.00 0.00 C ATOM 281 O TYR A 19 23.250 0.208 -13.990 1.00 0.00 O ATOM 282 CB TYR A 19 21.219 1.048 -11.727 1.00 0.00 C ATOM 283 CG TYR A 19 20.978 1.606 -13.104 1.00 0.00 C ATOM 284 CD1 TYR A 19 20.722 0.740 -14.171 1.00 0.00 C ATOM 285 CD2 TYR A 19 21.011 2.988 -13.314 1.00 0.00 C ATOM 286 CE1 TYR A 19 20.499 1.256 -15.453 1.00 0.00 C ATOM 287 CE2 TYR A 19 20.788 3.507 -14.595 1.00 0.00 C ATOM 288 CZ TYR A 19 20.531 2.640 -15.665 1.00 0.00 C ATOM 289 OH TYR A 19 20.312 3.151 -16.929 1.00 0.00 O ATOM 0 H TYR A 19 22.880 0.671 -9.855 1.00 0.00 H new ATOM 0 HA TYR A 19 21.896 -0.960 -12.110 1.00 0.00 H new ATOM 0 HB2 TYR A 19 20.302 0.608 -11.335 1.00 0.00 H new ATOM 0 HB3 TYR A 19 21.506 1.847 -11.044 1.00 0.00 H new ATOM 0 HD1 TYR A 19 20.696 -0.327 -14.006 1.00 0.00 H new ATOM 0 HD2 TYR A 19 21.209 3.655 -12.488 1.00 0.00 H new ATOM 0 HE1 TYR A 19 20.302 0.587 -16.278 1.00 0.00 H new ATOM 0 HE2 TYR A 19 20.814 4.574 -14.758 1.00 0.00 H new ATOM 0 HH TYR A 19 20.368 4.129 -16.901 1.00 0.00 H new HETATM 299 N NH2 A 20 24.455 1.045 -12.374 1.00 0.00 N TER 302 NH2 A 20