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+ -168:sc= 0.413 (180deg=0.137) USER MOD Single : A 8 LYS NZ :NH3+ -167:sc= -0.358! (180deg=-2.06!) USER MOD Single : A 17 ASN :FLIP amide:sc= -1.92 F(o=-2.9!,f=-1.9) USER MOD Single : A 18 TYR OH : rot 57:sc= 1.12 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.197 1.815 -0.774 1.00 0.66 N ATOM 2 CA GLY A 1 2.099 2.368 0.287 1.00 0.58 C ATOM 3 C GLY A 1 3.203 1.351 0.585 1.00 0.45 C ATOM 4 O GLY A 1 4.376 1.662 0.559 1.00 0.51 O ATOM 0 H1 GLY A 1 0.573 2.569 -1.126 1.00 0.66 H new ATOM 0 H2 GLY A 1 1.770 1.445 -1.559 1.00 0.66 H new ATOM 0 H3 GLY A 1 0.621 1.047 -0.374 1.00 0.66 H new ATOM 0 HA2 GLY A 1 2.535 3.310 -0.044 1.00 0.58 H new ATOM 0 HA3 GLY A 1 1.529 2.581 1.192 1.00 0.58 H new ATOM 10 N GLU A 2 2.814 0.133 0.835 1.00 0.39 N ATOM 11 CA GLU A 2 3.785 -0.968 1.106 1.00 0.33 C ATOM 12 C GLU A 2 5.016 -0.847 0.191 1.00 0.26 C ATOM 13 O GLU A 2 6.151 -0.895 0.643 1.00 0.28 O ATOM 14 CB GLU A 2 3.068 -2.305 0.843 1.00 0.42 C ATOM 15 CG GLU A 2 2.531 -2.373 -0.610 1.00 0.48 C ATOM 16 CD GLU A 2 1.914 -1.032 -1.045 1.00 0.60 C ATOM 17 OE1 GLU A 2 2.508 -0.373 -1.881 1.00 0.72 O ATOM 18 OE2 GLU A 2 0.880 -0.661 -0.509 1.00 0.78 O1- ATOM 0 H GLU A 2 1.836 -0.155 0.864 1.00 0.39 H new ATOM 0 HA GLU A 2 4.130 -0.911 2.139 1.00 0.33 H new ATOM 0 HB2 GLU A 2 3.757 -3.131 1.019 1.00 0.42 H new ATOM 0 HB3 GLU A 2 2.243 -2.423 1.545 1.00 0.42 H new ATOM 0 HG2 GLU A 2 3.343 -2.638 -1.287 1.00 0.48 H new ATOM 0 HG3 GLU A 2 1.782 -3.161 -0.686 1.00 0.48 H new HETATM 25 N CGU A 3 4.801 -0.691 -1.090 1.00 0.26 N HETATM 26 CA CGU A 3 5.945 -0.570 -2.037 1.00 0.24 C HETATM 27 C CGU A 3 6.812 0.624 -1.631 1.00 0.20 C HETATM 28 O CGU A 3 8.027 0.550 -1.648 1.00 0.23 O HETATM 29 CB CGU A 3 5.405 -0.363 -3.473 1.00 0.28 C HETATM 30 CG CGU A 3 6.585 -0.143 -4.433 1.00 0.23 C HETATM 31 CD1 CGU A 3 7.501 -1.379 -4.472 1.00 0.26 C HETATM 32 CD2 CGU A 3 6.092 0.121 -5.863 1.00 0.29 C HETATM 33 OE11 CGU A 3 8.579 -1.267 -5.037 1.00 0.31 O HETATM 34 OE12 CGU A 3 7.113 -2.414 -3.959 1.00 0.37 O HETATM 35 OE21 CGU A 3 6.936 0.161 -6.753 1.00 0.46 O HETATM 36 OE22 CGU A 3 4.898 0.281 -6.051 1.00 0.32 O HETATM 0 HG CGU A 3 7.136 0.721 -4.062 1.00 0.23 H new HETATM 0 HB3 CGU A 3 4.825 -1.232 -3.784 1.00 0.28 H new HETATM 0 HB2 CGU A 3 4.734 0.495 -3.501 1.00 0.28 H new HETATM 0 HA CGU A 3 6.546 -1.479 -2.008 1.00 0.24 H new HETATM 42 N CGU A 4 6.202 1.714 -1.249 1.00 0.21 N HETATM 43 CA CGU A 4 6.996 2.899 -0.823 1.00 0.22 C HETATM 44 C CGU A 4 7.845 2.495 0.378 1.00 0.19 C HETATM 45 O CGU A 4 9.036 2.737 0.422 1.00 0.23 O HETATM 46 CB CGU A 4 6.052 4.046 -0.443 1.00 0.26 C HETATM 47 CG CGU A 4 6.364 5.279 -1.308 1.00 0.34 C HETATM 48 CD1 CGU A 4 7.796 5.763 -1.044 1.00 0.46 C HETATM 49 CD2 CGU A 4 5.399 6.421 -0.966 1.00 0.43 C HETATM 50 OE11 CGU A 4 8.410 6.267 -1.970 1.00 0.45 O HETATM 51 OE12 CGU A 4 8.259 5.632 0.082 1.00 0.73 O HETATM 52 OE21 CGU A 4 4.794 6.372 0.094 1.00 0.59 O HETATM 53 OE22 CGU A 4 5.283 7.328 -1.773 1.00 0.67 O HETATM 0 HG CGU A 4 6.253 4.996 -2.355 1.00 0.34 H new HETATM 0 HB3 CGU A 4 5.016 3.741 -0.588 1.00 0.26 H new HETATM 0 HB2 CGU A 4 6.168 4.291 0.613 1.00 0.26 H new HETATM 0 HA CGU A 4 7.639 3.238 -1.635 1.00 0.22 H new ATOM 59 N LEU A 5 7.247 1.843 1.342 1.00 0.19 N ATOM 60 CA LEU A 5 8.024 1.388 2.522 1.00 0.20 C ATOM 61 C LEU A 5 9.038 0.347 2.050 1.00 0.19 C ATOM 62 O LEU A 5 10.213 0.412 2.371 1.00 0.27 O ATOM 63 CB LEU A 5 7.076 0.762 3.550 1.00 0.27 C ATOM 64 CG LEU A 5 6.405 1.864 4.381 1.00 0.36 C ATOM 65 CD1 LEU A 5 5.151 2.371 3.664 1.00 0.44 C ATOM 66 CD2 LEU A 5 6.011 1.302 5.746 1.00 0.51 C ATOM 0 H LEU A 5 6.254 1.609 1.358 1.00 0.19 H new ATOM 0 HA LEU A 5 8.538 2.229 2.987 1.00 0.20 H new ATOM 0 HB2 LEU A 5 6.318 0.165 3.043 1.00 0.27 H new ATOM 0 HB3 LEU A 5 7.629 0.087 4.204 1.00 0.27 H new ATOM 0 HG LEU A 5 7.105 2.690 4.508 1.00 0.36 H new ATOM 0 HD11 LEU A 5 4.681 3.153 4.261 1.00 0.44 H new ATOM 0 HD12 LEU A 5 5.427 2.775 2.690 1.00 0.44 H new ATOM 0 HD13 LEU A 5 4.450 1.547 3.530 1.00 0.44 H new ATOM 0 HD21 LEU A 5 5.534 2.084 6.337 1.00 0.51 H new ATOM 0 HD22 LEU A 5 5.315 0.474 5.611 1.00 0.51 H new ATOM 0 HD23 LEU A 5 6.902 0.947 6.264 1.00 0.51 H new ATOM 78 N ALA A 6 8.589 -0.604 1.270 1.00 0.19 N ATOM 79 CA ALA A 6 9.514 -1.651 0.749 1.00 0.25 C ATOM 80 C ALA A 6 10.704 -0.973 0.061 1.00 0.24 C ATOM 81 O ALA A 6 11.850 -1.275 0.339 1.00 0.32 O ATOM 82 CB ALA A 6 8.766 -2.531 -0.257 1.00 0.31 C ATOM 0 H ALA A 6 7.618 -0.699 0.972 1.00 0.19 H new ATOM 0 HA ALA A 6 9.875 -2.270 1.570 1.00 0.25 H new ATOM 0 HB1 ALA A 6 9.439 -3.298 -0.640 1.00 0.31 H new ATOM 0 HB2 ALA A 6 7.917 -3.006 0.235 1.00 0.31 H new ATOM 0 HB3 ALA A 6 8.409 -1.916 -1.083 1.00 0.31 H new HETATM 88 N CGU A 7 10.440 -0.047 -0.826 1.00 0.19 N HETATM 89 CA CGU A 7 11.547 0.664 -1.524 1.00 0.22 C HETATM 90 C CGU A 7 12.448 1.334 -0.480 1.00 0.25 C HETATM 91 O CGU A 7 13.637 1.075 -0.408 1.00 0.33 O HETATM 92 CB CGU A 7 10.954 1.731 -2.450 1.00 0.24 C HETATM 93 CG CGU A 7 10.230 1.057 -3.642 1.00 0.22 C HETATM 94 CD1 CGU A 7 9.225 2.037 -4.276 1.00 0.25 C HETATM 95 CD2 CGU A 7 11.245 0.642 -4.724 1.00 0.27 C HETATM 96 OE11 CGU A 7 8.787 1.769 -5.388 1.00 0.41 O HETATM 97 OE12 CGU A 7 8.906 3.033 -3.648 1.00 0.30 O HETATM 98 OE21 CGU A 7 10.811 0.118 -5.744 1.00 0.33 O HETATM 99 OE22 CGU A 7 12.428 0.852 -4.525 1.00 0.38 O HETATM 0 HG CGU A 7 9.710 0.177 -3.264 1.00 0.22 H new HETATM 0 HB3 CGU A 7 10.254 2.357 -1.896 1.00 0.24 H new HETATM 0 HB2 CGU A 7 11.745 2.385 -2.817 1.00 0.24 H new HETATM 0 HA CGU A 7 12.132 -0.043 -2.112 1.00 0.22 H new ATOM 105 N LYS A 8 11.882 2.189 0.337 1.00 0.23 N ATOM 106 CA LYS A 8 12.682 2.882 1.391 1.00 0.25 C ATOM 107 C LYS A 8 13.359 1.845 2.291 1.00 0.27 C ATOM 108 O LYS A 8 14.525 1.959 2.621 1.00 0.33 O ATOM 109 CB LYS A 8 11.750 3.757 2.234 1.00 0.27 C ATOM 110 CG LYS A 8 11.021 4.759 1.331 1.00 0.29 C ATOM 111 CD LYS A 8 12.007 5.821 0.834 1.00 0.34 C ATOM 112 CE LYS A 8 11.533 6.382 -0.507 1.00 0.38 C ATOM 113 NZ LYS A 8 10.195 7.015 -0.332 1.00 0.32 N1+ ATOM 0 H LYS A 8 10.893 2.437 0.317 1.00 0.23 H new ATOM 0 HA LYS A 8 13.445 3.502 0.920 1.00 0.25 H new ATOM 0 HB2 LYS A 8 11.027 3.133 2.759 1.00 0.27 H new ATOM 0 HB3 LYS A 8 12.323 4.288 2.994 1.00 0.27 H new ATOM 0 HG2 LYS A 8 10.573 4.240 0.483 1.00 0.29 H new ATOM 0 HG3 LYS A 8 10.208 5.233 1.880 1.00 0.29 H new ATOM 0 HD2 LYS A 8 12.089 6.625 1.566 1.00 0.34 H new ATOM 0 HD3 LYS A 8 13.000 5.386 0.726 1.00 0.34 H new ATOM 0 HE2 LYS A 8 12.248 7.115 -0.881 1.00 0.38 H new ATOM 0 HE3 LYS A 8 11.477 5.585 -1.248 1.00 0.38 H new ATOM 0 HZ1 LYS A 8 9.773 7.199 -1.265 1.00 0.32 H new ATOM 0 HZ2 LYS A 8 9.577 6.376 0.208 1.00 0.32 H new ATOM 0 HZ3 LYS A 8 10.300 7.912 0.183 1.00 0.32 H new ATOM 127 N ALA A 9 12.635 0.835 2.691 1.00 0.26 N ATOM 128 CA ALA A 9 13.230 -0.208 3.575 1.00 0.28 C ATOM 129 C ALA A 9 14.351 -0.959 2.840 1.00 0.24 C ATOM 130 O ALA A 9 15.357 -1.323 3.431 1.00 0.24 O ATOM 131 CB ALA A 9 12.135 -1.198 3.984 1.00 0.32 C ATOM 0 H ALA A 9 11.657 0.687 2.444 1.00 0.26 H new ATOM 0 HA ALA A 9 13.652 0.271 4.459 1.00 0.28 H new ATOM 0 HB1 ALA A 9 12.561 -1.965 4.631 1.00 0.32 H new ATOM 0 HB2 ALA A 9 11.347 -0.668 4.519 1.00 0.32 H new ATOM 0 HB3 ALA A 9 11.717 -1.666 3.093 1.00 0.32 H new HETATM 137 N CGU A 10 14.189 -1.214 1.569 1.00 0.24 N HETATM 138 CA CGU A 10 15.234 -1.958 0.829 1.00 0.23 C HETATM 139 C CGU A 10 16.365 -1.012 0.398 1.00 0.20 C HETATM 140 O CGU A 10 17.527 -1.370 0.453 1.00 0.20 O HETATM 141 CB CGU A 10 14.586 -2.623 -0.387 1.00 0.26 C HETATM 142 CG CGU A 10 15.676 -3.112 -1.337 1.00 0.25 C HETATM 143 CD1 CGU A 10 15.043 -3.597 -2.655 1.00 0.32 C HETATM 144 CD2 CGU A 10 16.469 -4.276 -0.705 1.00 0.27 C HETATM 145 OE11 CGU A 10 15.581 -4.524 -3.251 1.00 0.38 O HETATM 146 OE12 CGU A 10 14.036 -3.034 -3.052 1.00 0.35 O HETATM 147 OE21 CGU A 10 16.149 -4.672 0.404 1.00 0.30 O HETATM 148 OE22 CGU A 10 17.389 -4.756 -1.353 1.00 0.30 O HETATM 0 HG CGU A 10 16.354 -2.282 -1.533 1.00 0.25 H new HETATM 0 HB3 CGU A 10 13.963 -3.459 -0.069 1.00 0.26 H new HETATM 0 HB2 CGU A 10 13.933 -1.915 -0.898 1.00 0.26 H new HETATM 0 HA CGU A 10 15.673 -2.721 1.472 1.00 0.23 H new ATOM 154 N PHE A 11 16.052 0.197 -0.007 1.00 0.22 N ATOM 155 CA PHE A 11 17.134 1.149 -0.405 1.00 0.21 C ATOM 156 C PHE A 11 18.105 1.243 0.763 1.00 0.19 C ATOM 157 O PHE A 11 19.308 1.216 0.594 1.00 0.21 O ATOM 158 CB PHE A 11 16.506 2.507 -0.757 1.00 0.26 C ATOM 159 CG PHE A 11 17.262 3.674 -0.145 1.00 0.30 C ATOM 160 CD1 PHE A 11 17.229 3.891 1.237 1.00 0.38 C ATOM 161 CD2 PHE A 11 17.953 4.566 -0.972 1.00 0.33 C ATOM 162 CE1 PHE A 11 17.884 4.996 1.793 1.00 0.47 C ATOM 163 CE2 PHE A 11 18.613 5.669 -0.415 1.00 0.42 C ATOM 164 CZ PHE A 11 18.575 5.887 0.966 1.00 0.49 C ATOM 0 H PHE A 11 15.102 0.562 -0.078 1.00 0.22 H new ATOM 0 HA PHE A 11 17.676 0.810 -1.288 1.00 0.21 H new ATOM 0 HB2 PHE A 11 16.482 2.622 -1.841 1.00 0.26 H new ATOM 0 HB3 PHE A 11 15.473 2.526 -0.411 1.00 0.26 H new ATOM 0 HD1 PHE A 11 16.696 3.203 1.877 1.00 0.38 H new ATOM 0 HD2 PHE A 11 17.978 4.404 -2.040 1.00 0.33 H new ATOM 0 HE1 PHE A 11 17.856 5.160 2.860 1.00 0.47 H new ATOM 0 HE2 PHE A 11 19.153 6.353 -1.054 1.00 0.42 H new ATOM 0 HZ PHE A 11 19.078 6.742 1.393 1.00 0.49 H new ATOM 174 N ALA A 12 17.581 1.297 1.955 1.00 0.20 N ATOM 175 CA ALA A 12 18.458 1.345 3.147 1.00 0.20 C ATOM 176 C ALA A 12 19.337 0.096 3.145 1.00 0.17 C ATOM 177 O ALA A 12 20.524 0.163 3.366 1.00 0.21 O ATOM 178 CB ALA A 12 17.593 1.374 4.411 1.00 0.24 C ATOM 0 H ALA A 12 16.580 1.310 2.151 1.00 0.20 H new ATOM 0 HA ALA A 12 19.083 2.238 3.127 1.00 0.20 H new ATOM 0 HB1 ALA A 12 18.235 1.409 5.291 1.00 0.24 H new ATOM 0 HB2 ALA A 12 16.953 2.256 4.394 1.00 0.24 H new ATOM 0 HB3 ALA A 12 16.974 0.477 4.449 1.00 0.24 H new ATOM 184 N ARG A 13 18.762 -1.047 2.873 1.00 0.17 N ATOM 185 CA ARG A 13 19.575 -2.296 2.845 1.00 0.19 C ATOM 186 C ARG A 13 20.634 -2.203 1.740 1.00 0.19 C ATOM 187 O ARG A 13 21.807 -2.418 1.976 1.00 0.24 O ATOM 188 CB ARG A 13 18.658 -3.496 2.587 1.00 0.23 C ATOM 189 CG ARG A 13 18.043 -3.964 3.909 1.00 0.27 C ATOM 190 CD ARG A 13 17.010 -5.062 3.638 1.00 0.31 C ATOM 191 NE ARG A 13 15.635 -4.484 3.724 1.00 0.28 N ATOM 192 CZ ARG A 13 15.164 -4.093 4.866 1.00 0.30 C ATOM 193 NH1 ARG A 13 15.050 -2.832 5.118 1.00 0.40 N1+ ATOM 194 NH2 ARG A 13 14.800 -4.965 5.746 1.00 0.31 N ATOM 0 H ARG A 13 17.770 -1.168 2.670 1.00 0.17 H new ATOM 0 HA ARG A 13 20.075 -2.423 3.805 1.00 0.19 H new ATOM 0 HB2 ARG A 13 17.871 -3.221 1.885 1.00 0.23 H new ATOM 0 HB3 ARG A 13 19.224 -4.308 2.130 1.00 0.23 H new ATOM 0 HG2 ARG A 13 18.823 -4.340 4.571 1.00 0.27 H new ATOM 0 HG3 ARG A 13 17.570 -3.124 4.419 1.00 0.27 H new ATOM 0 HD2 ARG A 13 17.173 -5.494 2.651 1.00 0.31 H new ATOM 0 HD3 ARG A 13 17.123 -5.869 4.362 1.00 0.31 H new ATOM 0 HE ARG A 13 15.066 -4.397 2.882 1.00 0.28 H new ATOM 0 HH11 ARG A 13 15.331 -2.145 4.418 1.00 0.40 H new ATOM 0 HH12 ARG A 13 14.679 -2.523 6.017 1.00 0.40 H new ATOM 0 HH21 ARG A 13 14.883 -5.961 5.542 1.00 0.31 H new ATOM 0 HH22 ARG A 13 14.429 -4.658 6.645 1.00 0.31 H new HETATM 208 N CGU A 14 20.232 -1.889 0.537 1.00 0.17 N HETATM 209 CA CGU A 14 21.218 -1.795 -0.573 1.00 0.20 C HETATM 210 C CGU A 14 22.172 -0.617 -0.340 1.00 0.21 C HETATM 211 O CGU A 14 23.366 -0.745 -0.520 1.00 0.27 O HETATM 212 CB CGU A 14 20.479 -1.611 -1.908 1.00 0.19 C HETATM 213 CG CGU A 14 19.474 -2.762 -2.115 1.00 0.23 C HETATM 214 CD1 CGU A 14 18.331 -2.285 -3.034 1.00 0.23 C HETATM 215 CD2 CGU A 14 20.176 -3.976 -2.762 1.00 0.27 C HETATM 216 OE11 CGU A 14 17.958 -1.129 -2.933 1.00 0.24 O HETATM 217 OE12 CGU A 14 17.833 -3.087 -3.811 1.00 0.28 O HETATM 218 OE21 CGU A 14 19.488 -4.943 -3.072 1.00 0.32 O HETATM 219 OE22 CGU A 14 21.383 -3.927 -2.931 1.00 0.36 O HETATM 0 HG CGU A 14 19.072 -3.059 -1.146 1.00 0.23 H new HETATM 0 HB3 CGU A 14 19.956 -0.655 -1.915 1.00 0.19 H new HETATM 0 HB2 CGU A 14 21.195 -1.589 -2.730 1.00 0.19 H new HETATM 0 HA CGU A 14 21.800 -2.716 -0.606 1.00 0.20 H new ATOM 225 N LEU A 15 21.671 0.528 0.051 1.00 0.20 N ATOM 226 CA LEU A 15 22.567 1.692 0.266 1.00 0.25 C ATOM 227 C LEU A 15 23.333 1.544 1.588 1.00 0.26 C ATOM 228 O LEU A 15 24.466 1.971 1.698 1.00 0.31 O ATOM 229 CB LEU A 15 21.718 2.972 0.228 1.00 0.27 C ATOM 230 CG LEU A 15 21.460 3.360 -1.236 1.00 0.30 C ATOM 231 CD1 LEU A 15 20.289 2.553 -1.794 1.00 0.40 C ATOM 232 CD2 LEU A 15 21.133 4.846 -1.319 1.00 0.28 C ATOM 0 H LEU A 15 20.682 0.701 0.229 1.00 0.20 H new ATOM 0 HA LEU A 15 23.317 1.746 -0.523 1.00 0.25 H new ATOM 0 HB2 LEU A 15 20.773 2.812 0.747 1.00 0.27 H new ATOM 0 HB3 LEU A 15 22.233 3.781 0.746 1.00 0.27 H new ATOM 0 HG LEU A 15 22.354 3.146 -1.822 1.00 0.30 H new ATOM 0 HD11 LEU A 15 20.114 2.836 -2.832 1.00 0.40 H new ATOM 0 HD12 LEU A 15 20.522 1.490 -1.742 1.00 0.40 H new ATOM 0 HD13 LEU A 15 19.394 2.757 -1.207 1.00 0.40 H new ATOM 0 HD21 LEU A 15 20.950 5.121 -2.358 1.00 0.28 H new ATOM 0 HD22 LEU A 15 20.243 5.056 -0.726 1.00 0.28 H new ATOM 0 HD23 LEU A 15 21.972 5.425 -0.933 1.00 0.28 H new ATOM 244 N ALA A 16 22.757 0.914 2.578 1.00 0.27 N ATOM 245 CA ALA A 16 23.507 0.723 3.856 1.00 0.30 C ATOM 246 C ALA A 16 24.486 -0.443 3.669 1.00 0.27 C ATOM 247 O ALA A 16 25.535 -0.491 4.280 1.00 0.35 O ATOM 248 CB ALA A 16 22.536 0.408 4.998 1.00 0.38 C ATOM 0 H ALA A 16 21.813 0.528 2.560 1.00 0.27 H new ATOM 0 HA ALA A 16 24.049 1.635 4.108 1.00 0.30 H new ATOM 0 HB1 ALA A 16 23.095 0.271 5.924 1.00 0.38 H new ATOM 0 HB2 ALA A 16 21.834 1.233 5.117 1.00 0.38 H new ATOM 0 HB3 ALA A 16 21.987 -0.505 4.767 1.00 0.38 H new ATOM 254 N ASN A 17 24.153 -1.377 2.815 1.00 0.29 N ATOM 255 CA ASN A 17 25.070 -2.534 2.575 1.00 0.40 C ATOM 256 C ASN A 17 26.321 -2.042 1.831 1.00 0.39 C ATOM 257 O ASN A 17 27.416 -2.502 2.088 1.00 0.48 O ATOM 258 CB ASN A 17 24.344 -3.617 1.754 1.00 0.53 C ATOM 259 CG ASN A 17 25.286 -4.780 1.419 1.00 0.39 C ATOM 260 OD1 ASN A 17 26.540 -4.730 1.759 1.00 0.64 O flip ATOM 261 ND2 ASN A 17 24.868 -5.754 0.832 1.00 0.63 N flip ATOM 0 H ASN A 17 23.288 -1.389 2.274 1.00 0.29 H new ATOM 0 HA ASN A 17 25.370 -2.969 3.528 1.00 0.40 H new ATOM 0 HB2 ASN A 17 23.487 -3.989 2.315 1.00 0.53 H new ATOM 0 HB3 ASN A 17 23.957 -3.181 0.833 1.00 0.53 H new ATOM 0 HD21 ASN A 17 23.886 -5.803 0.561 1.00 0.63 H new ATOM 0 HD22 ASN A 17 25.498 -6.525 0.609 1.00 0.63 H new ATOM 268 N TYR A 18 26.177 -1.106 0.925 1.00 0.36 N ATOM 269 CA TYR A 18 27.366 -0.591 0.189 1.00 0.42 C ATOM 270 C TYR A 18 28.164 0.351 1.106 1.00 0.50 C ATOM 271 O TYR A 18 28.824 1.259 0.647 1.00 0.63 O ATOM 272 CB TYR A 18 26.905 0.182 -1.055 1.00 0.40 C ATOM 273 CG TYR A 18 25.933 -0.644 -1.883 1.00 0.37 C ATOM 274 CD1 TYR A 18 26.047 -2.042 -1.940 1.00 0.61 C ATOM 275 CD2 TYR A 18 24.913 -0.001 -2.598 1.00 0.51 C ATOM 276 CE1 TYR A 18 25.140 -2.788 -2.707 1.00 0.70 C ATOM 277 CE2 TYR A 18 24.009 -0.749 -3.365 1.00 0.58 C ATOM 278 CZ TYR A 18 24.122 -2.141 -3.417 1.00 0.59 C ATOM 279 OH TYR A 18 23.229 -2.876 -4.170 1.00 0.75 O ATOM 0 H TYR A 18 25.288 -0.679 0.666 1.00 0.36 H new ATOM 0 HA TYR A 18 27.995 -1.428 -0.115 1.00 0.42 H new ATOM 0 HB2 TYR A 18 26.429 1.114 -0.752 1.00 0.40 H new ATOM 0 HB3 TYR A 18 27.770 0.449 -1.663 1.00 0.40 H new ATOM 0 HD1 TYR A 18 26.833 -2.543 -1.394 1.00 0.61 H new ATOM 0 HD2 TYR A 18 24.823 1.075 -2.558 1.00 0.51 H new ATOM 0 HE1 TYR A 18 25.227 -3.864 -2.750 1.00 0.70 H new ATOM 0 HE2 TYR A 18 23.225 -0.250 -3.916 1.00 0.58 H new ATOM 0 HH TYR A 18 22.789 -3.540 -3.599 1.00 0.75 H new HETATM 289 N NH2 A 19 28.121 0.179 2.397 1.00 0.48 N TER 292 NH2 A 19