USER MOD reduce.3.24.130724 H: found=0, std=0, add=123, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 130 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 10 CGUHE22 : A 10 CGUOE22 : A 10 CGU CD2 :(short bond) USER MOD NoAdj-H: A 10 CGUHE12 : A 10 CGUOE12 : A 10 CGU CD1 :(short bond) USER MOD NoAdj-H: A 10 CGU HN2 : A 10 CGU N : A 9 ALA C :(H bumps) USER MOD NoAdj-H: A 10 CGU H : A 10 CGU N : A 9 ALA C :(H bumps) USER MOD NoAdj-H: A 14 CGUHE22 : A 14 CGUOE22 : A 14 CGU CD2 :(short bond) USER MOD NoAdj-H: A 14 CGUHE12 : A 14 CGUOE12 : A 14 CGU CD1 :(short bond) USER MOD NoAdj-H: A 14 CGU HN2 : A 14 CGU N : A 13 ARG C :(H bumps) USER MOD NoAdj-H: A 14 CGU H : A 14 CGU N : A 13 ARG C :(H bumps) USER MOD Single : A 1 GLY N :NH3+ -133:sc= 0.88 (180deg=-2.59!) USER MOD Single : A 8 LYS NZ :NH3+ -136:sc= -0.242 (180deg=-1.33!) USER MOD Single : A 17 ASN :FLIP amide:sc= -1.36 F(o=-2.5!,f=-1.4) USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 3.023 4.350 -0.155 1.00 0.66 N ATOM 2 CA GLY A 1 2.962 3.829 1.242 1.00 0.58 C ATOM 3 C GLY A 1 3.721 2.498 1.351 1.00 0.45 C ATOM 4 O GLY A 1 4.928 2.474 1.493 1.00 0.51 O ATOM 0 H1 GLY A 1 3.276 5.359 -0.139 1.00 0.66 H new ATOM 0 H2 GLY A 1 3.740 3.822 -0.692 1.00 0.66 H new ATOM 0 H3 GLY A 1 2.095 4.233 -0.610 1.00 0.66 H new ATOM 0 HA2 GLY A 1 3.393 4.558 1.928 1.00 0.58 H new ATOM 0 HA3 GLY A 1 1.923 3.688 1.539 1.00 0.58 H new ATOM 10 N GLU A 2 3.014 1.396 1.309 1.00 0.39 N ATOM 11 CA GLU A 2 3.672 0.054 1.439 1.00 0.33 C ATOM 12 C GLU A 2 4.841 -0.099 0.450 1.00 0.26 C ATOM 13 O GLU A 2 5.968 -0.347 0.844 1.00 0.28 O ATOM 14 CB GLU A 2 2.627 -1.032 1.159 1.00 0.42 C ATOM 15 CG GLU A 2 3.226 -2.415 1.440 1.00 0.48 C ATOM 16 CD GLU A 2 2.196 -3.497 1.109 1.00 0.60 C ATOM 17 OE1 GLU A 2 1.946 -3.706 -0.068 1.00 0.72 O ATOM 18 OE2 GLU A 2 1.675 -4.093 2.036 1.00 0.78 O1- ATOM 0 H GLU A 2 2.001 1.366 1.189 1.00 0.39 H new ATOM 0 HA GLU A 2 4.071 -0.042 2.449 1.00 0.33 H new ATOM 0 HB2 GLU A 2 1.748 -0.873 1.783 1.00 0.42 H new ATOM 0 HB3 GLU A 2 2.297 -0.973 0.122 1.00 0.42 H new ATOM 0 HG2 GLU A 2 4.126 -2.561 0.843 1.00 0.48 H new ATOM 0 HG3 GLU A 2 3.522 -2.488 2.486 1.00 0.48 H new HETATM 25 N CGU A 3 4.588 0.042 -0.826 1.00 0.26 N HETATM 26 CA CGU A 3 5.688 -0.110 -1.826 1.00 0.24 C HETATM 27 C CGU A 3 6.825 0.858 -1.479 1.00 0.20 C HETATM 28 O CGU A 3 7.982 0.479 -1.418 1.00 0.23 O HETATM 29 CB CGU A 3 5.154 0.207 -3.243 1.00 0.28 C HETATM 30 CG CGU A 3 6.311 0.114 -4.250 1.00 0.23 C HETATM 31 CD1 CGU A 3 6.943 -1.287 -4.235 1.00 0.26 C HETATM 32 CD2 CGU A 3 5.829 0.391 -5.679 1.00 0.29 C HETATM 33 OE11 CGU A 3 8.044 -1.413 -4.748 1.00 0.31 O HETATM 34 OE12 CGU A 3 6.318 -2.208 -3.742 1.00 0.37 O HETATM 35 OE21 CGU A 3 6.626 0.191 -6.589 1.00 0.46 O HETATM 36 OE22 CGU A 3 4.690 0.795 -5.846 1.00 0.32 O HETATM 0 HG CGU A 3 7.044 0.863 -3.952 1.00 0.23 H new HETATM 0 HB3 CGU A 3 4.364 -0.494 -3.512 1.00 0.28 H new HETATM 0 HB2 CGU A 3 4.716 1.205 -3.265 1.00 0.28 H new HETATM 0 HA CGU A 3 6.059 -1.135 -1.804 1.00 0.24 H new HETATM 42 N CGU A 4 6.496 2.098 -1.249 1.00 0.21 N HETATM 43 CA CGU A 4 7.525 3.109 -0.895 1.00 0.22 C HETATM 44 C CGU A 4 8.363 2.573 0.261 1.00 0.19 C HETATM 45 O CGU A 4 9.580 2.560 0.209 1.00 0.23 O HETATM 46 CB CGU A 4 6.812 4.395 -0.477 1.00 0.26 C HETATM 47 CG CGU A 4 6.209 5.085 -1.725 1.00 0.34 C HETATM 48 CD1 CGU A 4 5.410 6.317 -1.288 1.00 0.46 C HETATM 49 CD2 CGU A 4 5.257 4.125 -2.457 1.00 0.43 C HETATM 50 OE11 CGU A 4 5.635 7.374 -1.849 1.00 0.45 O HETATM 51 OE12 CGU A 4 4.587 6.181 -0.397 1.00 0.73 O HETATM 52 OE21 CGU A 4 5.311 4.083 -3.673 1.00 0.59 O HETATM 53 OE22 CGU A 4 4.492 3.441 -1.789 1.00 0.67 O HETATM 0 HG CGU A 4 7.022 5.373 -2.391 1.00 0.34 H new HETATM 0 HB3 CGU A 4 6.024 4.169 0.242 1.00 0.26 H new HETATM 0 HB2 CGU A 4 7.513 5.066 0.019 1.00 0.26 H new HETATM 0 HA CGU A 4 8.178 3.313 -1.744 1.00 0.22 H new ATOM 59 N LEU A 5 7.715 2.102 1.296 1.00 0.19 N ATOM 60 CA LEU A 5 8.464 1.534 2.447 1.00 0.20 C ATOM 61 C LEU A 5 9.233 0.306 1.966 1.00 0.19 C ATOM 62 O LEU A 5 10.417 0.171 2.212 1.00 0.27 O ATOM 63 CB LEU A 5 7.485 1.140 3.554 1.00 0.27 C ATOM 64 CG LEU A 5 7.309 2.322 4.521 1.00 0.36 C ATOM 65 CD1 LEU A 5 5.893 2.896 4.415 1.00 0.44 C ATOM 66 CD2 LEU A 5 7.551 1.842 5.950 1.00 0.51 C ATOM 0 H LEU A 5 6.699 2.088 1.390 1.00 0.19 H new ATOM 0 HA LEU A 5 9.160 2.273 2.845 1.00 0.20 H new ATOM 0 HB2 LEU A 5 6.523 0.862 3.123 1.00 0.27 H new ATOM 0 HB3 LEU A 5 7.858 0.268 4.091 1.00 0.27 H new ATOM 0 HG LEU A 5 8.025 3.101 4.260 1.00 0.36 H new ATOM 0 HD11 LEU A 5 5.786 3.732 5.107 1.00 0.44 H new ATOM 0 HD12 LEU A 5 5.716 3.243 3.397 1.00 0.44 H new ATOM 0 HD13 LEU A 5 5.167 2.123 4.666 1.00 0.44 H new ATOM 0 HD21 LEU A 5 7.427 2.677 6.640 1.00 0.51 H new ATOM 0 HD22 LEU A 5 6.835 1.058 6.197 1.00 0.51 H new ATOM 0 HD23 LEU A 5 8.564 1.448 6.035 1.00 0.51 H new ATOM 78 N ALA A 6 8.575 -0.579 1.257 1.00 0.19 N ATOM 79 CA ALA A 6 9.279 -1.784 0.733 1.00 0.25 C ATOM 80 C ALA A 6 10.520 -1.319 -0.036 1.00 0.24 C ATOM 81 O ALA A 6 11.621 -1.786 0.197 1.00 0.32 O ATOM 82 CB ALA A 6 8.342 -2.555 -0.201 1.00 0.31 C ATOM 0 H ALA A 6 7.585 -0.517 1.021 1.00 0.19 H new ATOM 0 HA ALA A 6 9.574 -2.439 1.552 1.00 0.25 H new ATOM 0 HB1 ALA A 6 8.855 -3.436 -0.585 1.00 0.31 H new ATOM 0 HB2 ALA A 6 7.453 -2.864 0.349 1.00 0.31 H new ATOM 0 HB3 ALA A 6 8.050 -1.914 -1.033 1.00 0.31 H new HETATM 88 N CGU A 7 10.352 -0.375 -0.927 1.00 0.19 N HETATM 89 CA CGU A 7 11.514 0.155 -1.684 1.00 0.22 C HETATM 90 C CGU A 7 12.503 0.750 -0.679 1.00 0.25 C HETATM 91 O CGU A 7 13.678 0.434 -0.676 1.00 0.33 O HETATM 92 CB CGU A 7 11.032 1.249 -2.638 1.00 0.24 C HETATM 93 CG CGU A 7 10.149 0.626 -3.743 1.00 0.22 C HETATM 94 CD1 CGU A 7 9.286 1.711 -4.410 1.00 0.25 C HETATM 95 CD2 CGU A 7 11.025 -0.020 -4.830 1.00 0.27 C HETATM 96 OE11 CGU A 7 8.819 1.468 -5.515 1.00 0.41 O HETATM 97 OE12 CGU A 7 9.098 2.756 -3.813 1.00 0.30 O HETATM 98 OE21 CGU A 7 12.236 0.111 -4.759 1.00 0.33 O HETATM 99 OE22 CGU A 7 10.459 -0.633 -5.727 1.00 0.38 O HETATM 0 HG CGU A 7 9.514 -0.128 -3.277 1.00 0.22 H new HETATM 0 HB3 CGU A 7 10.466 2.001 -2.088 1.00 0.24 H new HETATM 0 HB2 CGU A 7 11.886 1.757 -3.085 1.00 0.24 H new HETATM 0 HA CGU A 7 11.993 -0.637 -2.260 1.00 0.22 H new ATOM 105 N LYS A 8 12.011 1.593 0.195 1.00 0.23 N ATOM 106 CA LYS A 8 12.883 2.207 1.238 1.00 0.25 C ATOM 107 C LYS A 8 13.613 1.091 1.987 1.00 0.27 C ATOM 108 O LYS A 8 14.813 1.139 2.198 1.00 0.33 O ATOM 109 CB LYS A 8 12.005 2.979 2.228 1.00 0.27 C ATOM 110 CG LYS A 8 12.360 4.471 2.207 1.00 0.29 C ATOM 111 CD LYS A 8 11.448 5.215 1.218 1.00 0.34 C ATOM 112 CE LYS A 8 11.930 4.987 -0.217 1.00 0.38 C ATOM 113 NZ LYS A 8 13.335 5.471 -0.343 1.00 0.32 N1+ ATOM 0 H LYS A 8 11.034 1.883 0.229 1.00 0.23 H new ATOM 0 HA LYS A 8 13.603 2.882 0.776 1.00 0.25 H new ATOM 0 HB2 LYS A 8 10.954 2.845 1.973 1.00 0.27 H new ATOM 0 HB3 LYS A 8 12.142 2.580 3.233 1.00 0.27 H new ATOM 0 HG2 LYS A 8 12.249 4.894 3.206 1.00 0.29 H new ATOM 0 HG3 LYS A 8 13.404 4.601 1.920 1.00 0.29 H new ATOM 0 HD2 LYS A 8 10.421 4.865 1.325 1.00 0.34 H new ATOM 0 HD3 LYS A 8 11.447 6.281 1.444 1.00 0.34 H new ATOM 0 HE2 LYS A 8 11.873 3.928 -0.469 1.00 0.38 H new ATOM 0 HE3 LYS A 8 11.286 5.517 -0.919 1.00 0.38 H new ATOM 0 HZ1 LYS A 8 13.438 6.011 -1.226 1.00 0.32 H new ATOM 0 HZ2 LYS A 8 13.565 6.083 0.466 1.00 0.32 H new ATOM 0 HZ3 LYS A 8 13.983 4.657 -0.357 1.00 0.32 H new ATOM 127 N ALA A 9 12.877 0.089 2.389 1.00 0.26 N ATOM 128 CA ALA A 9 13.474 -1.052 3.136 1.00 0.28 C ATOM 129 C ALA A 9 14.627 -1.673 2.338 1.00 0.24 C ATOM 130 O ALA A 9 15.720 -1.840 2.848 1.00 0.24 O ATOM 131 CB ALA A 9 12.390 -2.107 3.390 1.00 0.32 C ATOM 0 H ALA A 9 11.873 0.014 2.228 1.00 0.26 H new ATOM 0 HA ALA A 9 13.869 -0.690 4.086 1.00 0.28 H new ATOM 0 HB1 ALA A 9 12.820 -2.946 3.937 1.00 0.32 H new ATOM 0 HB2 ALA A 9 11.584 -1.666 3.977 1.00 0.32 H new ATOM 0 HB3 ALA A 9 11.995 -2.459 2.437 1.00 0.32 H new HETATM 137 N CGU A 10 14.404 -2.024 1.097 1.00 0.24 N HETATM 138 CA CGU A 10 15.498 -2.636 0.310 1.00 0.23 C HETATM 139 C CGU A 10 16.569 -1.577 -0.005 1.00 0.20 C HETATM 140 O CGU A 10 17.752 -1.831 0.123 1.00 0.20 O HETATM 141 CB CGU A 10 14.943 -3.236 -0.995 1.00 0.26 C HETATM 142 CG CGU A 10 16.126 -3.525 -1.919 1.00 0.25 C HETATM 143 CD1 CGU A 10 15.706 -3.634 -3.389 1.00 0.32 C HETATM 144 CD2 CGU A 10 16.817 -4.843 -1.526 1.00 0.27 C HETATM 145 OE11 CGU A 10 14.520 -3.708 -3.658 1.00 0.38 O HETATM 146 OE12 CGU A 10 16.605 -3.656 -4.227 1.00 0.35 O HETATM 147 OE21 CGU A 10 16.558 -5.339 -0.442 1.00 0.30 O HETATM 148 OE22 CGU A 10 17.605 -5.335 -2.328 1.00 0.30 O HETATM 0 HG CGU A 10 16.809 -2.683 -1.806 1.00 0.25 H new HETATM 0 HB3 CGU A 10 14.388 -4.151 -0.788 1.00 0.26 H new HETATM 0 HB2 CGU A 10 14.249 -2.542 -1.469 1.00 0.26 H new HETATM 0 HA CGU A 10 15.951 -3.436 0.895 1.00 0.23 H new ATOM 154 N PHE A 11 16.173 -0.392 -0.401 1.00 0.22 N ATOM 155 CA PHE A 11 17.183 0.666 -0.705 1.00 0.21 C ATOM 156 C PHE A 11 17.968 0.937 0.568 1.00 0.19 C ATOM 157 O PHE A 11 19.174 1.034 0.545 1.00 0.21 O ATOM 158 CB PHE A 11 16.445 1.910 -1.230 1.00 0.26 C ATOM 159 CG PHE A 11 17.089 3.217 -0.797 1.00 0.30 C ATOM 160 CD1 PHE A 11 17.081 3.609 0.551 1.00 0.38 C ATOM 161 CD2 PHE A 11 17.646 4.068 -1.765 1.00 0.33 C ATOM 162 CE1 PHE A 11 17.622 4.844 0.925 1.00 0.47 C ATOM 163 CE2 PHE A 11 18.195 5.299 -1.383 1.00 0.42 C ATOM 164 CZ PHE A 11 18.177 5.689 -0.040 1.00 0.49 C ATOM 0 H PHE A 11 15.200 -0.114 -0.526 1.00 0.22 H new ATOM 0 HA PHE A 11 17.888 0.359 -1.477 1.00 0.21 H new ATOM 0 HB2 PHE A 11 16.412 1.872 -2.319 1.00 0.26 H new ATOM 0 HB3 PHE A 11 15.413 1.887 -0.879 1.00 0.26 H new ATOM 0 HD1 PHE A 11 16.657 2.957 1.300 1.00 0.38 H new ATOM 0 HD2 PHE A 11 17.651 3.774 -2.804 1.00 0.33 H new ATOM 0 HE1 PHE A 11 17.611 5.145 1.962 1.00 0.47 H new ATOM 0 HE2 PHE A 11 18.633 5.948 -2.127 1.00 0.42 H new ATOM 0 HZ PHE A 11 18.592 6.643 0.251 1.00 0.49 H new ATOM 174 N ALA A 12 17.304 1.013 1.687 1.00 0.20 N ATOM 175 CA ALA A 12 18.034 1.244 2.958 1.00 0.20 C ATOM 176 C ALA A 12 19.084 0.141 3.138 1.00 0.17 C ATOM 177 O ALA A 12 20.186 0.393 3.577 1.00 0.21 O ATOM 178 CB ALA A 12 17.050 1.217 4.128 1.00 0.24 C ATOM 0 H ALA A 12 16.292 0.925 1.774 1.00 0.20 H new ATOM 0 HA ALA A 12 18.525 2.217 2.930 1.00 0.20 H new ATOM 0 HB1 ALA A 12 17.589 1.387 5.060 1.00 0.24 H new ATOM 0 HB2 ALA A 12 16.303 1.999 3.993 1.00 0.24 H new ATOM 0 HB3 ALA A 12 16.556 0.246 4.166 1.00 0.24 H new ATOM 184 N ARG A 13 18.753 -1.080 2.793 1.00 0.17 N ATOM 185 CA ARG A 13 19.743 -2.189 2.945 1.00 0.19 C ATOM 186 C ARG A 13 20.965 -1.902 2.067 1.00 0.19 C ATOM 187 O ARG A 13 22.062 -1.707 2.557 1.00 0.24 O ATOM 188 CB ARG A 13 19.092 -3.509 2.524 1.00 0.23 C ATOM 189 CG ARG A 13 20.072 -4.658 2.772 1.00 0.27 C ATOM 190 CD ARG A 13 19.395 -5.992 2.449 1.00 0.31 C ATOM 191 NE ARG A 13 19.265 -6.138 0.969 1.00 0.28 N ATOM 192 CZ ARG A 13 18.924 -7.277 0.456 1.00 0.30 C ATOM 193 NH1 ARG A 13 19.733 -8.282 0.519 1.00 0.40 N1+ ATOM 194 NH2 ARG A 13 17.778 -7.400 -0.121 1.00 0.31 N ATOM 0 H ARG A 13 17.846 -1.354 2.415 1.00 0.17 H new ATOM 0 HA ARG A 13 20.061 -2.263 3.985 1.00 0.19 H new ATOM 0 HB2 ARG A 13 18.174 -3.671 3.088 1.00 0.23 H new ATOM 0 HB3 ARG A 13 18.816 -3.472 1.470 1.00 0.23 H new ATOM 0 HG2 ARG A 13 20.960 -4.531 2.153 1.00 0.27 H new ATOM 0 HG3 ARG A 13 20.403 -4.649 3.811 1.00 0.27 H new ATOM 0 HD2 ARG A 13 19.979 -6.817 2.857 1.00 0.31 H new ATOM 0 HD3 ARG A 13 18.412 -6.036 2.917 1.00 0.31 H new ATOM 0 HE ARG A 13 19.445 -5.339 0.361 1.00 0.28 H new ATOM 0 HH11 ARG A 13 20.641 -8.178 0.973 1.00 0.40 H new ATOM 0 HH12 ARG A 13 19.464 -9.179 0.115 1.00 0.40 H new ATOM 0 HH21 ARG A 13 17.144 -6.602 -0.172 1.00 0.31 H new ATOM 0 HH22 ARG A 13 17.505 -8.295 -0.527 1.00 0.31 H new HETATM 208 N CGU A 14 20.787 -1.863 0.773 1.00 0.17 N HETATM 209 CA CGU A 14 21.928 -1.577 -0.126 1.00 0.20 C HETATM 210 C CGU A 14 22.492 -0.194 0.187 1.00 0.21 C HETATM 211 O CGU A 14 23.685 0.006 0.182 1.00 0.27 O HETATM 212 CB CGU A 14 21.442 -1.634 -1.573 1.00 0.19 C HETATM 213 CG CGU A 14 21.222 -3.099 -1.951 1.00 0.23 C HETATM 214 CD1 CGU A 14 19.809 -3.506 -1.556 1.00 0.23 C HETATM 215 CD2 CGU A 14 21.388 -3.296 -3.469 1.00 0.27 C HETATM 216 OE11 CGU A 14 19.670 -4.325 -0.663 1.00 0.24 O HETATM 217 OE12 CGU A 14 18.888 -3.000 -2.170 1.00 0.28 O HETATM 218 OE21 CGU A 14 20.487 -3.865 -4.083 1.00 0.32 O HETATM 219 OE22 CGU A 14 22.406 -2.881 -3.994 1.00 0.36 O HETATM 0 HG CGU A 14 21.958 -3.711 -1.430 1.00 0.23 H new HETATM 0 HB3 CGU A 14 20.516 -1.070 -1.684 1.00 0.19 H new HETATM 0 HB2 CGU A 14 22.175 -1.177 -2.238 1.00 0.19 H new HETATM 0 HA CGU A 14 22.715 -2.316 0.022 1.00 0.20 H new ATOM 225 N LEU A 15 21.647 0.758 0.474 1.00 0.20 N ATOM 226 CA LEU A 15 22.145 2.121 0.797 1.00 0.25 C ATOM 227 C LEU A 15 22.913 2.071 2.117 1.00 0.26 C ATOM 228 O LEU A 15 23.988 2.630 2.235 1.00 0.31 O ATOM 229 CB LEU A 15 20.959 3.077 0.895 1.00 0.27 C ATOM 230 CG LEU A 15 20.396 3.386 -0.501 1.00 0.30 C ATOM 231 CD1 LEU A 15 20.938 4.722 -0.987 1.00 0.40 C ATOM 232 CD2 LEU A 15 20.757 2.307 -1.534 1.00 0.28 C ATOM 0 H LEU A 15 20.633 0.649 0.498 1.00 0.20 H new ATOM 0 HA LEU A 15 22.816 2.477 0.015 1.00 0.25 H new ATOM 0 HB2 LEU A 15 20.180 2.636 1.518 1.00 0.27 H new ATOM 0 HB3 LEU A 15 21.270 4.002 1.381 1.00 0.27 H new ATOM 0 HG LEU A 15 19.310 3.414 -0.407 1.00 0.30 H new ATOM 0 HD11 LEU A 15 20.537 4.939 -1.977 1.00 0.40 H new ATOM 0 HD12 LEU A 15 20.640 5.509 -0.295 1.00 0.40 H new ATOM 0 HD13 LEU A 15 22.026 4.677 -1.038 1.00 0.40 H new ATOM 0 HD21 LEU A 15 20.335 2.575 -2.503 1.00 0.28 H new ATOM 0 HD22 LEU A 15 21.841 2.233 -1.619 1.00 0.28 H new ATOM 0 HD23 LEU A 15 20.352 1.347 -1.214 1.00 0.28 H new ATOM 244 N ALA A 16 22.390 1.383 3.102 1.00 0.27 N ATOM 245 CA ALA A 16 23.116 1.277 4.401 1.00 0.30 C ATOM 246 C ALA A 16 24.520 0.726 4.134 1.00 0.27 C ATOM 247 O ALA A 16 25.494 1.194 4.687 1.00 0.35 O ATOM 248 CB ALA A 16 22.361 0.335 5.344 1.00 0.38 C ATOM 0 H ALA A 16 21.496 0.893 3.061 1.00 0.27 H new ATOM 0 HA ALA A 16 23.184 2.260 4.868 1.00 0.30 H new ATOM 0 HB1 ALA A 16 22.896 0.262 6.291 1.00 0.38 H new ATOM 0 HB2 ALA A 16 21.359 0.725 5.523 1.00 0.38 H new ATOM 0 HB3 ALA A 16 22.290 -0.654 4.890 1.00 0.38 H new ATOM 254 N ASN A 17 24.633 -0.252 3.269 1.00 0.29 N ATOM 255 CA ASN A 17 25.987 -0.801 2.955 1.00 0.40 C ATOM 256 C ASN A 17 26.626 0.071 1.873 1.00 0.39 C ATOM 257 O ASN A 17 27.817 0.311 1.891 1.00 0.48 O ATOM 258 CB ASN A 17 25.899 -2.259 2.470 1.00 0.53 C ATOM 259 CG ASN A 17 27.308 -2.865 2.393 1.00 0.39 C ATOM 260 OD1 ASN A 17 28.344 -2.091 2.219 1.00 0.64 O flip ATOM 261 ND2 ASN A 17 27.468 -4.063 2.488 1.00 0.63 N flip ATOM 0 H ASN A 17 23.856 -0.689 2.773 1.00 0.29 H new ATOM 0 HA ASN A 17 26.595 -0.790 3.860 1.00 0.40 H new ATOM 0 HB2 ASN A 17 25.279 -2.842 3.151 1.00 0.53 H new ATOM 0 HB3 ASN A 17 25.422 -2.298 1.491 1.00 0.53 H new ATOM 0 HD21 ASN A 17 26.664 -4.676 2.624 1.00 0.63 H new ATOM 0 HD22 ASN A 17 28.407 -4.458 2.432 1.00 0.63 H new ATOM 268 N TYR A 18 25.850 0.549 0.935 1.00 0.36 N ATOM 269 CA TYR A 18 26.422 1.416 -0.135 1.00 0.42 C ATOM 270 C TYR A 18 26.882 2.747 0.479 1.00 0.50 C ATOM 271 O TYR A 18 27.935 3.249 0.154 1.00 0.63 O ATOM 272 CB TYR A 18 25.359 1.680 -1.210 1.00 0.40 C ATOM 273 CG TYR A 18 25.944 2.556 -2.297 1.00 0.37 C ATOM 274 CD1 TYR A 18 26.075 3.934 -2.091 1.00 0.61 C ATOM 275 CD2 TYR A 18 26.369 1.988 -3.503 1.00 0.51 C ATOM 276 CE1 TYR A 18 26.632 4.742 -3.089 1.00 0.70 C ATOM 277 CE2 TYR A 18 26.922 2.799 -4.502 1.00 0.58 C ATOM 278 CZ TYR A 18 27.054 4.175 -4.293 1.00 0.59 C ATOM 279 OH TYR A 18 27.608 4.968 -5.272 1.00 0.75 O ATOM 0 H TYR A 18 24.847 0.376 0.865 1.00 0.36 H new ATOM 0 HA TYR A 18 27.275 0.914 -0.592 1.00 0.42 H new ATOM 0 HB2 TYR A 18 25.015 0.737 -1.635 1.00 0.40 H new ATOM 0 HB3 TYR A 18 24.490 2.166 -0.765 1.00 0.40 H new ATOM 0 HD1 TYR A 18 25.746 4.374 -1.161 1.00 0.61 H new ATOM 0 HD2 TYR A 18 26.271 0.925 -3.663 1.00 0.51 H new ATOM 0 HE1 TYR A 18 26.735 5.805 -2.928 1.00 0.70 H new ATOM 0 HE2 TYR A 18 27.247 2.361 -5.434 1.00 0.58 H new ATOM 0 HH TYR A 18 27.848 4.415 -6.044 1.00 0.75 H new HETATM 289 N NH2 A 19 26.134 3.348 1.363 1.00 0.48 N TER 292 NH2 A 19