USER MOD reduce.3.24.130724 H: found=0, std=0, add=123, 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 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+ -170:sc= 0.988 (180deg=0.666) USER MOD Single : A 8 LYS NZ :NH3+ -143:sc= 0.675 (180deg=-2.17!) USER MOD Single : A 17 ASN : amide:sc= 0.343 K(o=0.34,f=-1.5) USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.995 3.553 -0.074 1.00 0.66 N ATOM 2 CA GLY A 1 2.836 3.528 1.167 1.00 0.58 C ATOM 3 C GLY A 1 3.518 2.167 1.262 1.00 0.45 C ATOM 4 O GLY A 1 4.726 2.057 1.346 1.00 0.51 O ATOM 0 H1 GLY A 1 1.659 4.522 -0.246 1.00 0.66 H new ATOM 0 H2 GLY A 1 2.563 3.235 -0.885 1.00 0.66 H new ATOM 0 H3 GLY A 1 1.179 2.920 0.047 1.00 0.66 H new ATOM 0 HA2 GLY A 1 3.581 4.323 1.136 1.00 0.58 H new ATOM 0 HA3 GLY A 1 2.218 3.704 2.047 1.00 0.58 H new ATOM 10 N GLU A 2 2.730 1.138 1.216 1.00 0.39 N ATOM 11 CA GLU A 2 3.242 -0.257 1.263 1.00 0.33 C ATOM 12 C GLU A 2 4.452 -0.433 0.327 1.00 0.26 C ATOM 13 O GLU A 2 5.483 -0.943 0.723 1.00 0.28 O ATOM 14 CB GLU A 2 2.101 -1.189 0.825 1.00 0.42 C ATOM 15 CG GLU A 2 1.602 -0.833 -0.600 1.00 0.48 C ATOM 16 CD GLU A 2 1.539 0.690 -0.816 1.00 0.60 C ATOM 17 OE1 GLU A 2 2.335 1.190 -1.591 1.00 0.72 O ATOM 18 OE2 GLU A 2 0.724 1.341 -0.178 1.00 0.78 O1- ATOM 0 H GLU A 2 1.715 1.207 1.145 1.00 0.39 H new ATOM 0 HA GLU A 2 3.571 -0.495 2.274 1.00 0.33 H new ATOM 0 HB2 GLU A 2 2.445 -2.223 0.845 1.00 0.42 H new ATOM 0 HB3 GLU A 2 1.275 -1.114 1.532 1.00 0.42 H new ATOM 0 HG2 GLU A 2 2.266 -1.279 -1.340 1.00 0.48 H new ATOM 0 HG3 GLU A 2 0.614 -1.264 -0.758 1.00 0.48 H new HETATM 25 N CGU A 3 4.332 -0.019 -0.909 1.00 0.26 N HETATM 26 CA CGU A 3 5.465 -0.165 -1.868 1.00 0.24 C HETATM 27 C CGU A 3 6.591 0.795 -1.475 1.00 0.20 C HETATM 28 O CGU A 3 7.758 0.448 -1.524 1.00 0.23 O HETATM 29 CB CGU A 3 4.976 0.173 -3.295 1.00 0.28 C HETATM 30 CG CGU A 3 6.153 0.060 -4.276 1.00 0.23 C HETATM 31 CD1 CGU A 3 6.701 -1.372 -4.311 1.00 0.26 C HETATM 32 CD2 CGU A 3 5.727 0.430 -5.702 1.00 0.29 C HETATM 33 OE11 CGU A 3 7.839 -1.527 -4.732 1.00 0.31 O HETATM 34 OE12 CGU A 3 5.979 -2.285 -3.948 1.00 0.37 O HETATM 35 OE21 CGU A 3 4.631 0.935 -5.875 1.00 0.46 O HETATM 36 OE22 CGU A 3 6.523 0.195 -6.606 1.00 0.32 O HETATM 0 HG CGU A 3 6.920 0.751 -3.925 1.00 0.23 H new HETATM 0 HB3 CGU A 3 4.177 -0.507 -3.588 1.00 0.28 H new HETATM 0 HB2 CGU A 3 4.562 1.181 -3.321 1.00 0.28 H new HETATM 0 HA CGU A 3 5.835 -1.190 -1.843 1.00 0.24 H new HETATM 42 N CGU A 4 6.253 1.997 -1.088 1.00 0.21 N HETATM 43 CA CGU A 4 7.299 2.974 -0.690 1.00 0.22 C HETATM 44 C CGU A 4 8.184 2.359 0.391 1.00 0.19 C HETATM 45 O CGU A 4 9.398 2.383 0.305 1.00 0.23 O HETATM 46 CB CGU A 4 6.632 4.230 -0.137 1.00 0.26 C HETATM 47 CG CGU A 4 5.983 5.020 -1.282 1.00 0.34 C HETATM 48 CD1 CGU A 4 6.335 6.513 -1.152 1.00 0.46 C HETATM 49 CD2 CGU A 4 4.460 4.847 -1.217 1.00 0.43 C HETATM 50 OE11 CGU A 4 6.540 6.965 -0.033 1.00 0.45 O HETATM 51 OE12 CGU A 4 6.402 7.173 -2.173 1.00 0.73 O HETATM 52 OE21 CGU A 4 3.792 5.751 -0.744 1.00 0.59 O HETATM 53 OE22 CGU A 4 3.985 3.798 -1.626 1.00 0.67 O HETATM 0 HG CGU A 4 6.356 4.646 -2.235 1.00 0.34 H new HETATM 0 HB3 CGU A 4 5.879 3.958 0.602 1.00 0.26 H new HETATM 0 HB2 CGU A 4 7.369 4.850 0.373 1.00 0.26 H new HETATM 0 HA CGU A 4 7.906 3.231 -1.558 1.00 0.22 H new ATOM 59 N LEU A 5 7.580 1.805 1.411 1.00 0.19 N ATOM 60 CA LEU A 5 8.372 1.183 2.506 1.00 0.20 C ATOM 61 C LEU A 5 9.289 0.099 1.931 1.00 0.19 C ATOM 62 O LEU A 5 10.485 0.120 2.141 1.00 0.27 O ATOM 63 CB LEU A 5 7.417 0.561 3.530 1.00 0.27 C ATOM 64 CG LEU A 5 7.012 1.618 4.564 1.00 0.36 C ATOM 65 CD1 LEU A 5 5.803 2.409 4.061 1.00 0.44 C ATOM 66 CD2 LEU A 5 6.649 0.929 5.879 1.00 0.51 C ATOM 0 H LEU A 5 6.568 1.758 1.530 1.00 0.19 H new ATOM 0 HA LEU A 5 8.982 1.945 2.991 1.00 0.20 H new ATOM 0 HB2 LEU A 5 6.532 0.172 3.027 1.00 0.27 H new ATOM 0 HB3 LEU A 5 7.898 -0.282 4.026 1.00 0.27 H new ATOM 0 HG LEU A 5 7.848 2.300 4.720 1.00 0.36 H new ATOM 0 HD11 LEU A 5 5.523 3.157 4.803 1.00 0.44 H new ATOM 0 HD12 LEU A 5 6.057 2.904 3.124 1.00 0.44 H new ATOM 0 HD13 LEU A 5 4.966 1.730 3.897 1.00 0.44 H new ATOM 0 HD21 LEU A 5 6.361 1.679 6.615 1.00 0.51 H new ATOM 0 HD22 LEU A 5 5.817 0.245 5.714 1.00 0.51 H new ATOM 0 HD23 LEU A 5 7.510 0.371 6.247 1.00 0.51 H new ATOM 78 N ALA A 6 8.740 -0.842 1.207 1.00 0.19 N ATOM 79 CA ALA A 6 9.586 -1.926 0.617 1.00 0.25 C ATOM 80 C ALA A 6 10.777 -1.305 -0.125 1.00 0.24 C ATOM 81 O ALA A 6 11.922 -1.661 0.099 1.00 0.32 O ATOM 82 CB ALA A 6 8.745 -2.750 -0.363 1.00 0.31 C ATOM 0 H ALA A 6 7.744 -0.908 0.998 1.00 0.19 H new ATOM 0 HA ALA A 6 9.956 -2.572 1.413 1.00 0.25 H new ATOM 0 HB1 ALA A 6 9.359 -3.540 -0.794 1.00 0.31 H new ATOM 0 HB2 ALA A 6 7.901 -3.194 0.165 1.00 0.31 H new ATOM 0 HB3 ALA A 6 8.375 -2.103 -1.159 1.00 0.31 H new HETATM 88 N CGU A 7 10.510 -0.371 -1.003 1.00 0.19 N HETATM 89 CA CGU A 7 11.606 0.287 -1.763 1.00 0.22 C HETATM 90 C CGU A 7 12.552 0.992 -0.783 1.00 0.25 C HETATM 91 O CGU A 7 13.744 0.747 -0.767 1.00 0.33 O HETATM 92 CB CGU A 7 10.999 1.315 -2.717 1.00 0.24 C HETATM 93 CG CGU A 7 10.069 0.604 -3.727 1.00 0.22 C HETATM 94 CD1 CGU A 7 9.121 1.626 -4.377 1.00 0.25 C HETATM 95 CD2 CGU A 7 10.896 -0.069 -4.839 1.00 0.27 C HETATM 96 OE11 CGU A 7 8.805 2.613 -3.735 1.00 0.41 O HETATM 97 OE12 CGU A 7 8.711 1.393 -5.505 1.00 0.30 O HETATM 98 OE21 CGU A 7 10.291 -0.725 -5.681 1.00 0.33 O HETATM 99 OE22 CGU A 7 12.106 0.080 -4.843 1.00 0.38 O HETATM 0 HG CGU A 7 9.496 -0.151 -3.188 1.00 0.22 H new HETATM 0 HB3 CGU A 7 10.438 2.061 -2.154 1.00 0.24 H new HETATM 0 HB2 CGU A 7 11.790 1.845 -3.247 1.00 0.24 H new HETATM 0 HA CGU A 7 12.164 -0.458 -2.330 1.00 0.22 H new ATOM 105 N LYS A 8 12.018 1.858 0.041 1.00 0.23 N ATOM 106 CA LYS A 8 12.859 2.585 1.036 1.00 0.25 C ATOM 107 C LYS A 8 13.588 1.568 1.920 1.00 0.27 C ATOM 108 O LYS A 8 14.775 1.682 2.179 1.00 0.33 O ATOM 109 CB LYS A 8 11.952 3.462 1.902 1.00 0.27 C ATOM 110 CG LYS A 8 11.440 4.645 1.069 1.00 0.29 C ATOM 111 CD LYS A 8 10.157 5.204 1.697 1.00 0.34 C ATOM 112 CE LYS A 8 9.616 6.347 0.833 1.00 0.38 C ATOM 113 NZ LYS A 8 8.424 6.951 1.498 1.00 0.32 N1+ ATOM 0 H LYS A 8 11.026 2.093 0.066 1.00 0.23 H new ATOM 0 HA LYS A 8 13.592 3.208 0.523 1.00 0.25 H new ATOM 0 HB2 LYS A 8 11.112 2.877 2.277 1.00 0.27 H new ATOM 0 HB3 LYS A 8 12.501 3.825 2.771 1.00 0.27 H new ATOM 0 HG2 LYS A 8 12.201 5.424 1.020 1.00 0.29 H new ATOM 0 HG3 LYS A 8 11.245 4.324 0.046 1.00 0.29 H new ATOM 0 HD2 LYS A 8 9.409 4.415 1.784 1.00 0.34 H new ATOM 0 HD3 LYS A 8 10.361 5.563 2.706 1.00 0.34 H new ATOM 0 HE2 LYS A 8 10.387 7.104 0.687 1.00 0.38 H new ATOM 0 HE3 LYS A 8 9.345 5.974 -0.155 1.00 0.38 H new ATOM 0 HZ1 LYS A 8 7.723 7.219 0.778 1.00 0.32 H new ATOM 0 HZ2 LYS A 8 8.003 6.259 2.150 1.00 0.32 H new ATOM 0 HZ3 LYS A 8 8.714 7.796 2.030 1.00 0.32 H new ATOM 127 N ALA A 9 12.879 0.570 2.378 1.00 0.26 N ATOM 128 CA ALA A 9 13.500 -0.471 3.247 1.00 0.28 C ATOM 129 C ALA A 9 14.592 -1.224 2.478 1.00 0.24 C ATOM 130 O ALA A 9 15.672 -1.449 2.989 1.00 0.24 O ATOM 131 CB ALA A 9 12.418 -1.457 3.697 1.00 0.32 C ATOM 0 H ALA A 9 11.887 0.431 2.185 1.00 0.26 H new ATOM 0 HA ALA A 9 13.951 0.009 4.115 1.00 0.28 H new ATOM 0 HB1 ALA A 9 12.864 -2.222 4.333 1.00 0.32 H new ATOM 0 HB2 ALA A 9 11.649 -0.923 4.256 1.00 0.32 H new ATOM 0 HB3 ALA A 9 11.969 -1.929 2.823 1.00 0.32 H new HETATM 137 N CGU A 10 14.329 -1.620 1.258 1.00 0.24 N HETATM 138 CA CGU A 10 15.363 -2.356 0.493 1.00 0.23 C HETATM 139 C CGU A 10 16.512 -1.398 0.137 1.00 0.20 C HETATM 140 O CGU A 10 17.672 -1.737 0.272 1.00 0.20 O HETATM 141 CB CGU A 10 14.737 -2.952 -0.780 1.00 0.26 C HETATM 142 CG CGU A 10 15.857 -3.259 -1.776 1.00 0.25 C HETATM 143 CD1 CGU A 10 15.332 -3.345 -3.214 1.00 0.32 C HETATM 144 CD2 CGU A 10 16.542 -4.596 -1.439 1.00 0.27 C HETATM 145 OE11 CGU A 10 16.167 -3.348 -4.114 1.00 0.38 O HETATM 146 OE12 CGU A 10 14.130 -3.419 -3.398 1.00 0.35 O HETATM 147 OE21 CGU A 10 16.384 -5.075 -0.326 1.00 0.30 O HETATM 148 OE22 CGU A 10 17.233 -5.115 -2.311 1.00 0.30 O HETATM 0 HG CGU A 10 16.571 -2.439 -1.699 1.00 0.25 H new HETATM 0 HB3 CGU A 10 14.184 -3.860 -0.540 1.00 0.26 H new HETATM 0 HB2 CGU A 10 14.025 -2.251 -1.215 1.00 0.26 H new HETATM 0 HA CGU A 10 15.761 -3.171 1.097 1.00 0.23 H new ATOM 154 N PHE A 11 16.202 -0.202 -0.296 1.00 0.22 N ATOM 155 CA PHE A 11 17.277 0.777 -0.639 1.00 0.21 C ATOM 156 C PHE A 11 18.113 1.014 0.611 1.00 0.19 C ATOM 157 O PHE A 11 19.324 1.004 0.567 1.00 0.21 O ATOM 158 CB PHE A 11 16.600 2.060 -1.155 1.00 0.26 C ATOM 159 CG PHE A 11 17.338 3.333 -0.772 1.00 0.30 C ATOM 160 CD1 PHE A 11 17.390 3.761 0.564 1.00 0.38 C ATOM 161 CD2 PHE A 11 17.917 4.122 -1.777 1.00 0.33 C ATOM 162 CE1 PHE A 11 18.014 4.971 0.890 1.00 0.47 C ATOM 163 CE2 PHE A 11 18.549 5.328 -1.447 1.00 0.42 C ATOM 164 CZ PHE A 11 18.592 5.755 -0.114 1.00 0.49 C ATOM 0 H PHE A 11 15.250 0.139 -0.427 1.00 0.22 H new ATOM 0 HA PHE A 11 17.944 0.413 -1.421 1.00 0.21 H new ATOM 0 HB2 PHE A 11 16.522 2.008 -2.241 1.00 0.26 H new ATOM 0 HB3 PHE A 11 15.584 2.107 -0.764 1.00 0.26 H new ATOM 0 HD1 PHE A 11 16.948 3.156 1.342 1.00 0.38 H new ATOM 0 HD2 PHE A 11 17.876 3.799 -2.807 1.00 0.33 H new ATOM 0 HE1 PHE A 11 18.049 5.300 1.918 1.00 0.47 H new ATOM 0 HE2 PHE A 11 19.003 5.929 -2.221 1.00 0.42 H new ATOM 0 HZ PHE A 11 19.071 6.689 0.139 1.00 0.49 H new ATOM 174 N ALA A 12 17.475 1.188 1.736 1.00 0.20 N ATOM 175 CA ALA A 12 18.238 1.399 2.995 1.00 0.20 C ATOM 176 C ALA A 12 19.233 0.247 3.185 1.00 0.17 C ATOM 177 O ALA A 12 20.339 0.446 3.642 1.00 0.21 O ATOM 178 CB ALA A 12 17.268 1.454 4.182 1.00 0.24 C ATOM 0 H ALA A 12 16.460 1.193 1.836 1.00 0.20 H new ATOM 0 HA ALA A 12 18.784 2.341 2.939 1.00 0.20 H new ATOM 0 HB1 ALA A 12 17.829 1.609 5.104 1.00 0.24 H new ATOM 0 HB2 ALA A 12 16.567 2.277 4.041 1.00 0.24 H new ATOM 0 HB3 ALA A 12 16.717 0.515 4.246 1.00 0.24 H new ATOM 184 N ARG A 13 18.856 -0.955 2.825 1.00 0.17 N ATOM 185 CA ARG A 13 19.796 -2.106 2.985 1.00 0.19 C ATOM 186 C ARG A 13 21.001 -1.912 2.056 1.00 0.19 C ATOM 187 O ARG A 13 22.129 -1.774 2.502 1.00 0.24 O ATOM 188 CB ARG A 13 19.072 -3.411 2.635 1.00 0.23 C ATOM 189 CG ARG A 13 19.949 -4.603 3.037 1.00 0.27 C ATOM 190 CD ARG A 13 19.534 -5.844 2.244 1.00 0.31 C ATOM 191 NE ARG A 13 18.102 -6.154 2.518 1.00 0.28 N ATOM 192 CZ ARG A 13 17.555 -7.211 2.007 1.00 0.30 C ATOM 193 NH1 ARG A 13 16.877 -7.122 0.915 1.00 0.40 N1+ ATOM 194 NH2 ARG A 13 17.693 -8.352 2.595 1.00 0.31 N ATOM 0 H ARG A 13 17.945 -1.188 2.430 1.00 0.17 H new ATOM 0 HA ARG A 13 20.142 -2.156 4.017 1.00 0.19 H new ATOM 0 HB2 ARG A 13 18.114 -3.459 3.153 1.00 0.23 H new ATOM 0 HB3 ARG A 13 18.859 -3.446 1.567 1.00 0.23 H new ATOM 0 HG2 ARG A 13 20.998 -4.374 2.849 1.00 0.27 H new ATOM 0 HG3 ARG A 13 19.851 -4.794 4.106 1.00 0.27 H new ATOM 0 HD2 ARG A 13 19.682 -5.674 1.178 1.00 0.31 H new ATOM 0 HD3 ARG A 13 20.160 -6.692 2.521 1.00 0.31 H new ATOM 0 HE ARG A 13 17.551 -5.532 3.110 1.00 0.28 H new ATOM 0 HH11 ARG A 13 16.771 -6.219 0.453 1.00 0.40 H new ATOM 0 HH12 ARG A 13 16.446 -7.955 0.513 1.00 0.40 H new ATOM 0 HH21 ARG A 13 18.231 -8.419 3.459 1.00 0.31 H new ATOM 0 HH22 ARG A 13 17.264 -9.187 2.196 1.00 0.31 H new HETATM 208 N CGU A 14 20.774 -1.892 0.767 1.00 0.17 N HETATM 209 CA CGU A 14 21.896 -1.694 -0.184 1.00 0.20 C HETATM 210 C CGU A 14 22.559 -0.348 0.101 1.00 0.21 C HETATM 211 O CGU A 14 23.762 -0.213 0.027 1.00 0.27 O HETATM 212 CB CGU A 14 21.351 -1.726 -1.616 1.00 0.19 C HETATM 213 CG CGU A 14 20.930 -3.159 -1.955 1.00 0.23 C HETATM 214 CD1 CGU A 14 19.475 -3.355 -1.547 1.00 0.23 C HETATM 215 CD2 CGU A 14 21.055 -3.424 -3.468 1.00 0.27 C HETATM 216 OE11 CGU A 14 18.625 -2.752 -2.180 1.00 0.24 O HETATM 217 OE12 CGU A 14 19.233 -4.111 -0.627 1.00 0.28 O HETATM 218 OE21 CGU A 14 20.056 -3.804 -4.079 1.00 0.32 O HETATM 219 OE22 CGU A 14 22.140 -3.253 -3.990 1.00 0.36 O HETATM 0 HG CGU A 14 21.581 -3.850 -1.419 1.00 0.23 H new HETATM 0 HB3 CGU A 14 20.500 -1.051 -1.711 1.00 0.19 H new HETATM 0 HB2 CGU A 14 22.111 -1.381 -2.316 1.00 0.19 H new HETATM 0 HA CGU A 14 22.635 -2.487 -0.067 1.00 0.20 H new ATOM 225 N LEU A 15 21.783 0.643 0.444 1.00 0.20 N ATOM 226 CA LEU A 15 22.359 1.980 0.748 1.00 0.25 C ATOM 227 C LEU A 15 23.144 1.907 2.059 1.00 0.26 C ATOM 228 O LEU A 15 24.268 2.366 2.139 1.00 0.31 O ATOM 229 CB LEU A 15 21.223 2.995 0.858 1.00 0.27 C ATOM 230 CG LEU A 15 20.658 3.329 -0.530 1.00 0.30 C ATOM 231 CD1 LEU A 15 21.269 4.624 -1.037 1.00 0.40 C ATOM 232 CD2 LEU A 15 20.933 2.219 -1.558 1.00 0.28 C ATOM 0 H LEU A 15 20.768 0.582 0.527 1.00 0.20 H new ATOM 0 HA LEU A 15 23.037 2.290 -0.047 1.00 0.25 H new ATOM 0 HB2 LEU A 15 20.431 2.595 1.492 1.00 0.27 H new ATOM 0 HB3 LEU A 15 21.586 3.904 1.337 1.00 0.27 H new ATOM 0 HG LEU A 15 19.578 3.428 -0.418 1.00 0.30 H new ATOM 0 HD11 LEU A 15 20.864 4.856 -2.022 1.00 0.40 H new ATOM 0 HD12 LEU A 15 21.031 5.433 -0.347 1.00 0.40 H new ATOM 0 HD13 LEU A 15 22.351 4.513 -1.106 1.00 0.40 H new ATOM 0 HD21 LEU A 15 20.513 2.504 -2.523 1.00 0.28 H new ATOM 0 HD22 LEU A 15 22.009 2.075 -1.659 1.00 0.28 H new ATOM 0 HD23 LEU A 15 20.472 1.290 -1.222 1.00 0.28 H new ATOM 244 N ALA A 16 22.578 1.314 3.084 1.00 0.27 N ATOM 245 CA ALA A 16 23.316 1.199 4.377 1.00 0.30 C ATOM 246 C ALA A 16 24.667 0.536 4.108 1.00 0.27 C ATOM 247 O ALA A 16 25.693 0.972 4.592 1.00 0.35 O ATOM 248 CB ALA A 16 22.509 0.348 5.363 1.00 0.38 C ATOM 0 H ALA A 16 21.642 0.908 3.079 1.00 0.27 H new ATOM 0 HA ALA A 16 23.465 2.189 4.809 1.00 0.30 H new ATOM 0 HB1 ALA A 16 23.053 0.268 6.304 1.00 0.38 H new ATOM 0 HB2 ALA A 16 21.542 0.817 5.542 1.00 0.38 H new ATOM 0 HB3 ALA A 16 22.358 -0.647 4.945 1.00 0.38 H new ATOM 254 N ASN A 17 24.672 -0.509 3.321 1.00 0.29 N ATOM 255 CA ASN A 17 25.961 -1.191 3.001 1.00 0.40 C ATOM 256 C ASN A 17 26.702 -0.385 1.927 1.00 0.39 C ATOM 257 O ASN A 17 27.908 -0.251 1.968 1.00 0.48 O ATOM 258 CB ASN A 17 25.697 -2.615 2.497 1.00 0.53 C ATOM 259 CG ASN A 17 24.922 -3.391 3.563 1.00 0.39 C ATOM 260 OD1 ASN A 17 25.500 -4.130 4.330 1.00 0.64 O ATOM 261 ND2 ASN A 17 23.632 -3.253 3.653 1.00 0.63 N ATOM 0 H ASN A 17 23.844 -0.918 2.888 1.00 0.29 H new ATOM 0 HA ASN A 17 26.572 -1.250 3.902 1.00 0.40 H new ATOM 0 HB2 ASN A 17 25.129 -2.585 1.567 1.00 0.53 H new ATOM 0 HB3 ASN A 17 26.640 -3.117 2.278 1.00 0.53 H new ATOM 0 HD21 ASN A 17 23.113 -3.765 4.366 1.00 0.63 H new ATOM 0 HD22 ASN A 17 23.139 -2.633 3.011 1.00 0.63 H new ATOM 268 N TYR A 18 25.992 0.157 0.972 1.00 0.36 N ATOM 269 CA TYR A 18 26.663 0.963 -0.094 1.00 0.42 C ATOM 270 C TYR A 18 27.217 2.266 0.507 1.00 0.50 C ATOM 271 O TYR A 18 28.308 2.684 0.184 1.00 0.63 O ATOM 272 CB TYR A 18 25.653 1.293 -1.199 1.00 0.40 C ATOM 273 CG TYR A 18 26.275 2.260 -2.182 1.00 0.37 C ATOM 274 CD1 TYR A 18 27.311 1.838 -3.027 1.00 0.61 C ATOM 275 CD2 TYR A 18 25.821 3.582 -2.243 1.00 0.51 C ATOM 276 CE1 TYR A 18 27.891 2.741 -3.927 1.00 0.70 C ATOM 277 CE2 TYR A 18 26.400 4.481 -3.146 1.00 0.58 C ATOM 278 CZ TYR A 18 27.434 4.060 -3.986 1.00 0.59 C ATOM 279 OH TYR A 18 28.007 4.948 -4.868 1.00 0.75 O ATOM 0 H TYR A 18 24.979 0.077 0.883 1.00 0.36 H new ATOM 0 HA TYR A 18 27.486 0.386 -0.516 1.00 0.42 H new ATOM 0 HB2 TYR A 18 25.350 0.381 -1.713 1.00 0.40 H new ATOM 0 HB3 TYR A 18 24.753 1.728 -0.765 1.00 0.40 H new ATOM 0 HD1 TYR A 18 27.662 0.817 -2.984 1.00 0.61 H new ATOM 0 HD2 TYR A 18 25.023 3.909 -1.593 1.00 0.51 H new ATOM 0 HE1 TYR A 18 28.692 2.418 -4.576 1.00 0.70 H new ATOM 0 HE2 TYR A 18 26.047 5.501 -3.194 1.00 0.58 H new ATOM 0 HH TYR A 18 27.572 5.822 -4.782 1.00 0.75 H new HETATM 289 N NH2 A 19 26.505 2.943 1.366 1.00 0.48 N TER 292 NH2 A 19