USER MOD reduce.3.24.130724 H: found=0, std=0, add=124, rem=0, adj=3 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 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+ -147:sc= 0.912 (180deg=0.222) USER MOD Single : A 8 LYS NZ :NH3+ -154:sc= 1.1 (180deg=-1.08!) USER MOD Single : A 17 ASN : amide:sc= -2.07! C(o=-2.1!,f=-18!) USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 2.352 4.583 0.999 1.00 0.66 N ATOM 2 CA GLY A 1 1.813 3.249 0.599 1.00 0.58 C ATOM 3 C GLY A 1 2.790 2.167 1.059 1.00 0.45 C ATOM 4 O GLY A 1 3.854 2.465 1.556 1.00 0.51 O ATOM 0 H1 GLY A 1 1.563 5.223 1.222 1.00 0.66 H new ATOM 0 H2 GLY A 1 2.958 4.475 1.837 1.00 0.66 H new ATOM 0 H3 GLY A 1 2.910 4.981 0.217 1.00 0.66 H new ATOM 0 HA2 GLY A 1 0.833 3.088 1.047 1.00 0.58 H new ATOM 0 HA3 GLY A 1 1.681 3.204 -0.482 1.00 0.58 H new ATOM 10 N GLU A 2 2.437 0.920 0.906 1.00 0.39 N ATOM 11 CA GLU A 2 3.346 -0.181 1.351 1.00 0.33 C ATOM 12 C GLU A 2 4.608 -0.229 0.474 1.00 0.26 C ATOM 13 O GLU A 2 5.721 -0.145 0.965 1.00 0.28 O ATOM 14 CB GLU A 2 2.595 -1.508 1.240 1.00 0.42 C ATOM 15 CG GLU A 2 3.484 -2.651 1.739 1.00 0.48 C ATOM 16 CD GLU A 2 2.785 -3.984 1.478 1.00 0.60 C ATOM 17 OE1 GLU A 2 2.786 -4.411 0.335 1.00 0.72 O ATOM 18 OE2 GLU A 2 2.254 -4.548 2.420 1.00 0.78 O1- ATOM 0 H GLU A 2 1.557 0.613 0.491 1.00 0.39 H new ATOM 0 HA GLU A 2 3.651 -0.002 2.382 1.00 0.33 H new ATOM 0 HB2 GLU A 2 1.677 -1.467 1.826 1.00 0.42 H new ATOM 0 HB3 GLU A 2 2.305 -1.686 0.205 1.00 0.42 H new ATOM 0 HG2 GLU A 2 4.448 -2.627 1.230 1.00 0.48 H new ATOM 0 HG3 GLU A 2 3.683 -2.534 2.804 1.00 0.48 H new HETATM 25 N CGU A 3 4.443 -0.362 -0.817 1.00 0.26 N HETATM 26 CA CGU A 3 5.622 -0.423 -1.740 1.00 0.24 C HETATM 27 C CGU A 3 6.598 0.713 -1.406 1.00 0.20 C HETATM 28 O CGU A 3 7.800 0.572 -1.546 1.00 0.23 O HETATM 29 CB CGU A 3 5.123 -0.278 -3.198 1.00 0.28 C HETATM 30 CG CGU A 3 6.317 -0.264 -4.173 1.00 0.23 C HETATM 31 CD1 CGU A 3 7.105 -1.582 -4.105 1.00 0.26 C HETATM 32 CD2 CGU A 3 5.831 -0.086 -5.620 1.00 0.29 C HETATM 33 OE11 CGU A 3 8.170 -1.631 -4.702 1.00 0.31 O HETATM 34 OE12 CGU A 3 6.634 -2.518 -3.484 1.00 0.37 O HETATM 35 OE21 CGU A 3 4.661 0.199 -5.815 1.00 0.46 O HETATM 36 OE22 CGU A 3 6.651 -0.238 -6.518 1.00 0.32 O HETATM 0 HN2 CGU A 3 3.693 -1.048 -0.901 1.00 0.26 H new HETATM 0 HG CGU A 3 6.958 0.568 -3.880 1.00 0.23 H new HETATM 0 HB3 CGU A 3 4.453 -1.102 -3.444 1.00 0.28 H new HETATM 0 HB2 CGU A 3 4.548 0.642 -3.303 1.00 0.28 H new HETATM 0 HA CGU A 3 6.138 -1.376 -1.622 1.00 0.24 H new HETATM 42 N CGU A 4 6.090 1.827 -0.955 1.00 0.21 N HETATM 43 CA CGU A 4 6.978 2.972 -0.599 1.00 0.22 C HETATM 44 C CGU A 4 7.928 2.558 0.526 1.00 0.19 C HETATM 45 O CGU A 4 9.040 3.054 0.630 1.00 0.23 O HETATM 46 CB CGU A 4 6.116 4.146 -0.140 1.00 0.26 C HETATM 47 CG CGU A 4 5.968 5.146 -1.290 1.00 0.34 C HETATM 48 CD1 CGU A 4 7.289 5.908 -1.476 1.00 0.46 C HETATM 49 CD2 CGU A 4 4.842 6.138 -0.968 1.00 0.43 C HETATM 50 OE11 CGU A 4 7.716 6.048 -2.609 1.00 0.45 O HETATM 51 OE12 CGU A 4 7.857 6.330 -0.479 1.00 0.73 O HETATM 52 OE21 CGU A 4 5.098 7.330 -0.971 1.00 0.59 O HETATM 53 OE22 CGU A 4 3.733 5.682 -0.722 1.00 0.67 O HETATM 0 HG CGU A 4 5.724 4.611 -2.208 1.00 0.34 H new HETATM 0 HB3 CGU A 4 5.135 3.790 0.176 1.00 0.26 H new HETATM 0 HB2 CGU A 4 6.572 4.631 0.723 1.00 0.26 H new HETATM 0 HA CGU A 4 7.565 3.266 -1.469 1.00 0.22 H new ATOM 59 N LEU A 5 7.503 1.649 1.364 1.00 0.19 N ATOM 60 CA LEU A 5 8.374 1.189 2.472 1.00 0.20 C ATOM 61 C LEU A 5 9.279 0.071 1.958 1.00 0.19 C ATOM 62 O LEU A 5 10.464 0.051 2.222 1.00 0.27 O ATOM 63 CB LEU A 5 7.503 0.665 3.613 1.00 0.27 C ATOM 64 CG LEU A 5 6.920 1.846 4.396 1.00 0.36 C ATOM 65 CD1 LEU A 5 5.589 2.282 3.779 1.00 0.44 C ATOM 66 CD2 LEU A 5 6.695 1.428 5.850 1.00 0.51 C ATOM 0 H LEU A 5 6.585 1.207 1.324 1.00 0.19 H new ATOM 0 HA LEU A 5 8.985 2.015 2.836 1.00 0.20 H new ATOM 0 HB2 LEU A 5 6.699 0.046 3.216 1.00 0.27 H new ATOM 0 HB3 LEU A 5 8.094 0.033 4.275 1.00 0.27 H new ATOM 0 HG LEU A 5 7.620 2.681 4.356 1.00 0.36 H new ATOM 0 HD11 LEU A 5 5.184 3.122 4.344 1.00 0.44 H new ATOM 0 HD12 LEU A 5 5.749 2.584 2.744 1.00 0.44 H new ATOM 0 HD13 LEU A 5 4.884 1.451 3.809 1.00 0.44 H new ATOM 0 HD21 LEU A 5 6.280 2.266 6.410 1.00 0.51 H new ATOM 0 HD22 LEU A 5 5.999 0.589 5.884 1.00 0.51 H new ATOM 0 HD23 LEU A 5 7.645 1.130 6.294 1.00 0.51 H new ATOM 78 N ALA A 6 8.725 -0.856 1.218 1.00 0.19 N ATOM 79 CA ALA A 6 9.548 -1.978 0.674 1.00 0.25 C ATOM 80 C ALA A 6 10.739 -1.405 -0.099 1.00 0.24 C ATOM 81 O ALA A 6 11.878 -1.781 0.121 1.00 0.32 O ATOM 82 CB ALA A 6 8.689 -2.830 -0.267 1.00 0.31 C ATOM 0 H ALA A 6 7.737 -0.884 0.967 1.00 0.19 H new ATOM 0 HA ALA A 6 9.911 -2.597 1.495 1.00 0.25 H new ATOM 0 HB1 ALA A 6 9.288 -3.649 -0.665 1.00 0.31 H new ATOM 0 HB2 ALA A 6 7.840 -3.235 0.283 1.00 0.31 H new ATOM 0 HB3 ALA A 6 8.328 -2.212 -1.089 1.00 0.31 H new HETATM 88 N CGU A 7 10.484 -0.484 -0.993 1.00 0.19 N HETATM 89 CA CGU A 7 11.590 0.131 -1.772 1.00 0.22 C HETATM 90 C CGU A 7 12.578 0.769 -0.794 1.00 0.25 C HETATM 91 O CGU A 7 13.772 0.533 -0.852 1.00 0.33 O HETATM 92 CB CGU A 7 11.008 1.200 -2.698 1.00 0.24 C HETATM 93 CG CGU A 7 10.147 0.521 -3.787 1.00 0.22 C HETATM 94 CD1 CGU A 7 9.212 1.551 -4.444 1.00 0.25 C HETATM 95 CD2 CGU A 7 11.050 -0.085 -4.880 1.00 0.27 C HETATM 96 OE11 CGU A 7 8.926 2.557 -3.819 1.00 0.41 O HETATM 97 OE12 CGU A 7 8.784 1.302 -5.564 1.00 0.30 O HETATM 98 OE21 CGU A 7 10.511 -0.730 -5.770 1.00 0.33 O HETATM 99 OE22 CGU A 7 12.252 0.105 -4.816 1.00 0.38 O HETATM 0 HG CGU A 7 9.559 -0.265 -3.313 1.00 0.22 H new HETATM 0 HB3 CGU A 7 10.402 1.903 -2.125 1.00 0.24 H new HETATM 0 HB2 CGU A 7 11.812 1.774 -3.159 1.00 0.24 H new HETATM 0 HA CGU A 7 12.103 -0.622 -2.370 1.00 0.22 H new ATOM 105 N LYS A 8 12.077 1.555 0.124 1.00 0.23 N ATOM 106 CA LYS A 8 12.962 2.195 1.137 1.00 0.25 C ATOM 107 C LYS A 8 13.664 1.094 1.934 1.00 0.27 C ATOM 108 O LYS A 8 14.862 1.133 2.151 1.00 0.33 O ATOM 109 CB LYS A 8 12.110 3.053 2.076 1.00 0.27 C ATOM 110 CG LYS A 8 12.330 4.543 1.774 1.00 0.29 C ATOM 111 CD LYS A 8 11.915 4.859 0.327 1.00 0.34 C ATOM 112 CE LYS A 8 10.827 5.932 0.322 1.00 0.38 C ATOM 113 NZ LYS A 8 9.565 5.367 0.879 1.00 0.32 N1+ ATOM 0 H LYS A 8 11.086 1.781 0.214 1.00 0.23 H new ATOM 0 HA LYS A 8 13.704 2.827 0.649 1.00 0.25 H new ATOM 0 HB2 LYS A 8 11.056 2.801 1.956 1.00 0.27 H new ATOM 0 HB3 LYS A 8 12.372 2.841 3.113 1.00 0.27 H new ATOM 0 HG2 LYS A 8 11.750 5.152 2.468 1.00 0.29 H new ATOM 0 HG3 LYS A 8 13.378 4.801 1.924 1.00 0.29 H new ATOM 0 HD2 LYS A 8 12.779 5.202 -0.242 1.00 0.34 H new ATOM 0 HD3 LYS A 8 11.550 3.956 -0.162 1.00 0.34 H new ATOM 0 HE2 LYS A 8 11.146 6.790 0.914 1.00 0.38 H new ATOM 0 HE3 LYS A 8 10.660 6.290 -0.694 1.00 0.38 H new ATOM 0 HZ1 LYS A 8 8.752 5.888 0.494 1.00 0.32 H new ATOM 0 HZ2 LYS A 8 9.489 4.363 0.617 1.00 0.32 H new ATOM 0 HZ3 LYS A 8 9.573 5.454 1.915 1.00 0.32 H new ATOM 127 N ALA A 9 12.920 0.106 2.358 1.00 0.26 N ATOM 128 CA ALA A 9 13.517 -1.015 3.136 1.00 0.28 C ATOM 129 C ALA A 9 14.662 -1.653 2.341 1.00 0.24 C ATOM 130 O ALA A 9 15.743 -1.869 2.861 1.00 0.24 O ATOM 131 CB ALA A 9 12.436 -2.067 3.410 1.00 0.32 C ATOM 0 H ALA A 9 11.916 0.029 2.196 1.00 0.26 H new ATOM 0 HA ALA A 9 13.909 -0.633 4.078 1.00 0.28 H new ATOM 0 HB1 ALA A 9 12.866 -2.891 3.979 1.00 0.32 H new ATOM 0 HB2 ALA A 9 11.625 -1.615 3.982 1.00 0.32 H new ATOM 0 HB3 ALA A 9 12.047 -2.444 2.464 1.00 0.32 H new HETATM 137 N CGU A 10 14.443 -1.960 1.087 1.00 0.24 N HETATM 138 CA CGU A 10 15.524 -2.586 0.290 1.00 0.23 C HETATM 139 C CGU A 10 16.615 -1.542 -0.023 1.00 0.20 C HETATM 140 O CGU A 10 17.790 -1.809 0.138 1.00 0.20 O HETATM 141 CB CGU A 10 14.944 -3.169 -1.011 1.00 0.26 C HETATM 142 CG CGU A 10 16.100 -3.431 -1.976 1.00 0.25 C HETATM 143 CD1 CGU A 10 15.629 -3.472 -3.438 1.00 0.32 C HETATM 144 CD2 CGU A 10 16.791 -4.770 -1.656 1.00 0.27 C HETATM 145 OE11 CGU A 10 16.496 -3.552 -4.305 1.00 0.38 O HETATM 146 OE12 CGU A 10 14.434 -3.432 -3.671 1.00 0.35 O HETATM 147 OE21 CGU A 10 16.526 -5.327 -0.605 1.00 0.30 O HETATM 148 OE22 CGU A 10 17.584 -5.216 -2.481 1.00 0.30 O HETATM 0 HG CGU A 10 16.800 -2.605 -1.848 1.00 0.25 H new HETATM 0 HB3 CGU A 10 14.404 -4.093 -0.805 1.00 0.26 H new HETATM 0 HB2 CGU A 10 14.230 -2.474 -1.453 1.00 0.26 H new HETATM 0 HA CGU A 10 15.973 -3.397 0.864 1.00 0.23 H new ATOM 154 N PHE A 11 16.250 -0.357 -0.455 1.00 0.22 N ATOM 155 CA PHE A 11 17.292 0.674 -0.756 1.00 0.21 C ATOM 156 C PHE A 11 18.055 0.960 0.526 1.00 0.19 C ATOM 157 O PHE A 11 19.259 1.094 0.520 1.00 0.21 O ATOM 158 CB PHE A 11 16.603 1.931 -1.316 1.00 0.26 C ATOM 159 CG PHE A 11 17.300 3.225 -0.913 1.00 0.30 C ATOM 160 CD1 PHE A 11 17.323 3.647 0.428 1.00 0.38 C ATOM 161 CD2 PHE A 11 17.873 4.038 -1.903 1.00 0.33 C ATOM 162 CE1 PHE A 11 17.910 4.871 0.770 1.00 0.47 C ATOM 163 CE2 PHE A 11 18.467 5.258 -1.556 1.00 0.42 C ATOM 164 CZ PHE A 11 18.480 5.676 -0.221 1.00 0.49 C ATOM 0 H PHE A 11 15.286 -0.062 -0.610 1.00 0.22 H new ATOM 0 HA PHE A 11 18.000 0.325 -1.508 1.00 0.21 H new ATOM 0 HB2 PHE A 11 16.571 1.866 -2.404 1.00 0.26 H new ATOM 0 HB3 PHE A 11 15.571 1.958 -0.968 1.00 0.26 H new ATOM 0 HD1 PHE A 11 16.887 3.025 1.196 1.00 0.38 H new ATOM 0 HD2 PHE A 11 17.856 3.722 -2.936 1.00 0.33 H new ATOM 0 HE1 PHE A 11 17.923 5.194 1.801 1.00 0.47 H new ATOM 0 HE2 PHE A 11 18.915 5.876 -2.320 1.00 0.42 H new ATOM 0 HZ PHE A 11 18.931 6.621 0.044 1.00 0.49 H new ATOM 174 N ALA A 12 17.372 1.020 1.632 1.00 0.20 N ATOM 175 CA ALA A 12 18.072 1.278 2.913 1.00 0.20 C ATOM 176 C ALA A 12 19.200 0.252 3.098 1.00 0.17 C ATOM 177 O ALA A 12 20.261 0.580 3.586 1.00 0.21 O ATOM 178 CB ALA A 12 17.073 1.168 4.068 1.00 0.24 C ATOM 0 H ALA A 12 16.361 0.902 1.702 1.00 0.20 H new ATOM 0 HA ALA A 12 18.500 2.280 2.901 1.00 0.20 H new ATOM 0 HB1 ALA A 12 17.585 1.357 5.011 1.00 0.24 H new ATOM 0 HB2 ALA A 12 16.278 1.902 3.933 1.00 0.24 H new ATOM 0 HB3 ALA A 12 16.643 0.166 4.083 1.00 0.24 H new ATOM 184 N ARG A 13 18.986 -0.982 2.711 1.00 0.17 N ATOM 185 CA ARG A 13 20.060 -2.010 2.880 1.00 0.19 C ATOM 186 C ARG A 13 21.220 -1.733 1.910 1.00 0.19 C ATOM 187 O ARG A 13 22.330 -1.453 2.329 1.00 0.24 O ATOM 188 CB ARG A 13 19.482 -3.406 2.627 1.00 0.23 C ATOM 189 CG ARG A 13 20.474 -4.469 3.115 1.00 0.27 C ATOM 190 CD ARG A 13 21.276 -5.015 1.931 1.00 0.31 C ATOM 191 NE ARG A 13 22.247 -6.040 2.421 1.00 0.28 N ATOM 192 CZ ARG A 13 23.399 -5.677 2.895 1.00 0.30 C ATOM 193 NH1 ARG A 13 24.443 -5.696 2.141 1.00 0.40 N1+ ATOM 194 NH2 ARG A 13 23.506 -5.294 4.121 1.00 0.31 N ATOM 0 H ARG A 13 18.121 -1.320 2.289 1.00 0.17 H new ATOM 0 HA ARG A 13 20.442 -1.961 3.900 1.00 0.19 H new ATOM 0 HB2 ARG A 13 18.530 -3.516 3.147 1.00 0.23 H new ATOM 0 HB3 ARG A 13 19.282 -3.541 1.564 1.00 0.23 H new ATOM 0 HG2 ARG A 13 21.149 -4.037 3.854 1.00 0.27 H new ATOM 0 HG3 ARG A 13 19.938 -5.280 3.608 1.00 0.27 H new ATOM 0 HD2 ARG A 13 20.604 -5.457 1.195 1.00 0.31 H new ATOM 0 HD3 ARG A 13 21.807 -4.204 1.432 1.00 0.31 H new ATOM 0 HE ARG A 13 22.003 -7.030 2.383 1.00 0.28 H new ATOM 0 HH11 ARG A 13 24.365 -5.997 1.169 1.00 0.40 H new ATOM 0 HH12 ARG A 13 25.348 -5.410 2.515 1.00 0.40 H new ATOM 0 HH21 ARG A 13 22.683 -5.275 4.723 1.00 0.31 H new ATOM 0 HH22 ARG A 13 24.414 -5.010 4.489 1.00 0.31 H new HETATM 208 N CGU A 14 20.980 -1.799 0.622 1.00 0.17 N HETATM 209 CA CGU A 14 22.074 -1.529 -0.356 1.00 0.20 C HETATM 210 C CGU A 14 22.684 -0.158 -0.060 1.00 0.21 C HETATM 211 O CGU A 14 23.858 0.071 -0.267 1.00 0.27 O HETATM 212 CB CGU A 14 21.497 -1.536 -1.774 1.00 0.19 C HETATM 213 CG CGU A 14 21.134 -2.973 -2.171 1.00 0.23 C HETATM 214 CD1 CGU A 14 19.690 -3.244 -1.768 1.00 0.23 C HETATM 215 CD2 CGU A 14 21.261 -3.173 -3.696 1.00 0.27 C HETATM 216 OE11 CGU A 14 19.486 -3.901 -0.766 1.00 0.24 O HETATM 217 OE12 CGU A 14 18.810 -2.795 -2.485 1.00 0.28 O HETATM 218 OE21 CGU A 14 20.392 -3.831 -4.270 1.00 0.32 O HETATM 219 OE22 CGU A 14 22.219 -2.679 -4.264 1.00 0.36 O HETATM 0 HG CGU A 14 21.817 -3.656 -1.666 1.00 0.23 H new HETATM 0 HB3 CGU A 14 20.613 -0.900 -1.822 1.00 0.19 H new HETATM 0 HB2 CGU A 14 22.223 -1.126 -2.476 1.00 0.19 H new HETATM 0 HA CGU A 14 22.843 -2.297 -0.273 1.00 0.20 H new ATOM 225 N LEU A 15 21.883 0.752 0.425 1.00 0.20 N ATOM 226 CA LEU A 15 22.387 2.117 0.740 1.00 0.25 C ATOM 227 C LEU A 15 23.111 2.092 2.090 1.00 0.26 C ATOM 228 O LEU A 15 24.263 2.466 2.191 1.00 0.31 O ATOM 229 CB LEU A 15 21.203 3.081 0.798 1.00 0.27 C ATOM 230 CG LEU A 15 20.641 3.343 -0.606 1.00 0.30 C ATOM 231 CD1 LEU A 15 21.203 4.647 -1.151 1.00 0.40 C ATOM 232 CD2 LEU A 15 20.977 2.214 -1.590 1.00 0.28 C ATOM 0 H LEU A 15 20.892 0.605 0.618 1.00 0.20 H new ATOM 0 HA LEU A 15 23.085 2.446 -0.030 1.00 0.25 H new ATOM 0 HB2 LEU A 15 20.422 2.666 1.435 1.00 0.27 H new ATOM 0 HB3 LEU A 15 21.517 4.022 1.250 1.00 0.27 H new ATOM 0 HG LEU A 15 19.557 3.399 -0.510 1.00 0.30 H new ATOM 0 HD11 LEU A 15 20.801 4.828 -2.148 1.00 0.40 H new ATOM 0 HD12 LEU A 15 20.922 5.468 -0.492 1.00 0.40 H new ATOM 0 HD13 LEU A 15 22.290 4.581 -1.205 1.00 0.40 H new ATOM 0 HD21 LEU A 15 20.557 2.447 -2.568 1.00 0.28 H new ATOM 0 HD22 LEU A 15 22.059 2.115 -1.674 1.00 0.28 H new ATOM 0 HD23 LEU A 15 20.554 1.277 -1.227 1.00 0.28 H new ATOM 244 N ALA A 16 22.457 1.635 3.127 1.00 0.27 N ATOM 245 CA ALA A 16 23.125 1.578 4.459 1.00 0.30 C ATOM 246 C ALA A 16 24.391 0.720 4.347 1.00 0.27 C ATOM 247 O ALA A 16 25.361 0.929 5.050 1.00 0.35 O ATOM 248 CB ALA A 16 22.169 0.958 5.483 1.00 0.38 C ATOM 0 H ALA A 16 21.494 1.301 3.108 1.00 0.27 H new ATOM 0 HA ALA A 16 23.393 2.584 4.783 1.00 0.30 H new ATOM 0 HB1 ALA A 16 22.657 0.916 6.457 1.00 0.38 H new ATOM 0 HB2 ALA A 16 21.268 1.567 5.554 1.00 0.38 H new ATOM 0 HB3 ALA A 16 21.902 -0.050 5.167 1.00 0.38 H new ATOM 254 N ASN A 17 24.391 -0.232 3.454 1.00 0.29 N ATOM 255 CA ASN A 17 25.599 -1.101 3.282 1.00 0.40 C ATOM 256 C ASN A 17 26.500 -0.491 2.203 1.00 0.39 C ATOM 257 O ASN A 17 27.571 -0.989 1.917 1.00 0.48 O ATOM 258 CB ASN A 17 25.158 -2.518 2.866 1.00 0.53 C ATOM 259 CG ASN A 17 26.304 -3.517 3.052 1.00 0.39 C ATOM 260 OD1 ASN A 17 26.069 -4.654 3.414 1.00 0.64 O ATOM 261 ND2 ASN A 17 27.529 -3.161 2.800 1.00 0.63 N ATOM 0 H ASN A 17 23.610 -0.448 2.835 1.00 0.29 H new ATOM 0 HA ASN A 17 26.150 -1.165 4.220 1.00 0.40 H new ATOM 0 HB2 ASN A 17 24.299 -2.827 3.462 1.00 0.53 H new ATOM 0 HB3 ASN A 17 24.838 -2.514 1.824 1.00 0.53 H new ATOM 0 HD21 ASN A 17 28.288 -3.834 2.906 1.00 0.63 H new ATOM 0 HD22 ASN A 17 27.731 -2.209 2.496 1.00 0.63 H new ATOM 268 N TYR A 18 26.070 0.586 1.602 1.00 0.36 N ATOM 269 CA TYR A 18 26.887 1.231 0.535 1.00 0.42 C ATOM 270 C TYR A 18 28.215 1.739 1.116 1.00 0.50 C ATOM 271 O TYR A 18 29.253 1.609 0.503 1.00 0.63 O ATOM 272 CB TYR A 18 26.102 2.407 -0.057 1.00 0.40 C ATOM 273 CG TYR A 18 26.706 2.805 -1.384 1.00 0.37 C ATOM 274 CD1 TYR A 18 26.442 2.040 -2.528 1.00 0.61 C ATOM 275 CD2 TYR A 18 27.536 3.930 -1.472 1.00 0.51 C ATOM 276 CE1 TYR A 18 27.007 2.401 -3.755 1.00 0.70 C ATOM 277 CE2 TYR A 18 28.098 4.288 -2.702 1.00 0.58 C ATOM 278 CZ TYR A 18 27.832 3.520 -3.841 1.00 0.59 C ATOM 279 OH TYR A 18 28.384 3.870 -5.050 1.00 0.75 O ATOM 0 H TYR A 18 25.184 1.048 1.806 1.00 0.36 H new ATOM 0 HA TYR A 18 27.102 0.499 -0.244 1.00 0.42 H new ATOM 0 HB2 TYR A 18 25.057 2.129 -0.191 1.00 0.40 H new ATOM 0 HB3 TYR A 18 26.121 3.253 0.631 1.00 0.40 H new ATOM 0 HD1 TYR A 18 25.803 1.172 -2.462 1.00 0.61 H new ATOM 0 HD2 TYR A 18 27.742 4.520 -0.591 1.00 0.51 H new ATOM 0 HE1 TYR A 18 26.804 1.812 -4.637 1.00 0.70 H new ATOM 0 HE2 TYR A 18 28.736 5.156 -2.772 1.00 0.58 H new ATOM 0 HH TYR A 18 28.933 4.674 -4.939 1.00 0.75 H new HETATM 289 N NH2 A 19 28.225 2.328 2.276 1.00 0.48 N TER 292 NH2 A 19