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+ -140:sc= 0.776 (180deg=-0.247) USER MOD Single : A 8 LYS NZ :NH3+ -102:sc= 0.624! (180deg=-1.51!) USER MOD Single : A 17 ASN : amide:sc= -0.348 K(o=-0.35,f=-5!) USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 2.119 4.218 1.402 1.00 0.66 N ATOM 2 CA GLY A 1 1.791 2.989 0.622 1.00 0.58 C ATOM 3 C GLY A 1 2.782 1.877 0.979 1.00 0.45 C ATOM 4 O GLY A 1 3.921 2.131 1.320 1.00 0.51 O ATOM 0 H1 GLY A 1 1.239 4.671 1.722 1.00 0.66 H new ATOM 0 H2 GLY A 1 2.696 3.961 2.228 1.00 0.66 H new ATOM 0 H3 GLY A 1 2.650 4.879 0.801 1.00 0.66 H new ATOM 0 HA2 GLY A 1 0.773 2.667 0.841 1.00 0.58 H new ATOM 0 HA3 GLY A 1 1.835 3.201 -0.446 1.00 0.58 H new ATOM 10 N GLU A 2 2.347 0.652 0.902 1.00 0.39 N ATOM 11 CA GLU A 2 3.230 -0.511 1.229 1.00 0.33 C ATOM 12 C GLU A 2 4.440 -0.562 0.280 1.00 0.26 C ATOM 13 O GLU A 2 5.527 -0.937 0.670 1.00 0.28 O ATOM 14 CB GLU A 2 2.410 -1.801 1.086 1.00 0.42 C ATOM 15 CG GLU A 2 2.002 -2.018 -0.385 1.00 0.48 C ATOM 16 CD GLU A 2 1.423 -0.727 -0.974 1.00 0.60 C ATOM 17 OE1 GLU A 2 0.459 -0.224 -0.419 1.00 0.72 O ATOM 18 OE2 GLU A 2 1.976 -0.242 -1.945 1.00 0.78 O1- ATOM 0 H GLU A 2 1.400 0.399 0.621 1.00 0.39 H new ATOM 0 HA GLU A 2 3.601 -0.405 2.248 1.00 0.33 H new ATOM 0 HB2 GLU A 2 2.994 -2.652 1.437 1.00 0.42 H new ATOM 0 HB3 GLU A 2 1.520 -1.745 1.713 1.00 0.42 H new ATOM 0 HG2 GLU A 2 2.868 -2.334 -0.966 1.00 0.48 H new ATOM 0 HG3 GLU A 2 1.265 -2.818 -0.450 1.00 0.48 H new HETATM 25 N CGU A 3 4.261 -0.213 -0.962 1.00 0.26 N HETATM 26 CA CGU A 3 5.397 -0.266 -1.927 1.00 0.24 C HETATM 27 C CGU A 3 6.519 0.693 -1.494 1.00 0.20 C HETATM 28 O CGU A 3 7.684 0.442 -1.740 1.00 0.23 O HETATM 29 CB CGU A 3 4.894 0.146 -3.327 1.00 0.28 C HETATM 30 CG CGU A 3 6.055 0.049 -4.325 1.00 0.23 C HETATM 31 CD1 CGU A 3 6.569 -1.393 -4.419 1.00 0.26 C HETATM 32 CD2 CGU A 3 5.622 0.488 -5.728 1.00 0.29 C HETATM 33 OE11 CGU A 3 5.796 -2.306 -4.185 1.00 0.31 O HETATM 34 OE12 CGU A 3 7.733 -1.553 -4.753 1.00 0.37 O HETATM 35 OE21 CGU A 3 4.544 1.041 -5.863 1.00 0.46 O HETATM 36 OE22 CGU A 3 6.396 0.262 -6.652 1.00 0.32 O HETATM 0 HG CGU A 3 6.842 0.709 -3.960 1.00 0.23 H new HETATM 0 HB3 CGU A 3 4.075 -0.502 -3.638 1.00 0.28 H new HETATM 0 HB2 CGU A 3 4.503 1.163 -3.302 1.00 0.28 H new HETATM 0 HA CGU A 3 5.790 -1.282 -1.951 1.00 0.24 H new HETATM 42 N CGU A 4 6.181 1.790 -0.871 1.00 0.21 N HETATM 43 CA CGU A 4 7.226 2.767 -0.449 1.00 0.22 C HETATM 44 C CGU A 4 8.239 2.112 0.499 1.00 0.19 C HETATM 45 O CGU A 4 9.428 2.103 0.238 1.00 0.23 O HETATM 46 CB CGU A 4 6.557 3.939 0.262 1.00 0.26 C HETATM 47 CG CGU A 4 5.915 4.874 -0.773 1.00 0.34 C HETATM 48 CD1 CGU A 4 6.257 6.336 -0.447 1.00 0.46 C HETATM 49 CD2 CGU A 4 4.394 4.699 -0.739 1.00 0.43 C HETATM 50 OE11 CGU A 4 6.412 7.110 -1.375 1.00 0.45 O HETATM 51 OE12 CGU A 4 6.366 6.656 0.729 1.00 0.73 O HETATM 52 OE21 CGU A 4 3.895 3.872 -1.481 1.00 0.59 O HETATM 53 OE22 CGU A 4 3.751 5.385 0.040 1.00 0.67 O HETATM 0 HG CGU A 4 6.299 4.625 -1.762 1.00 0.34 H new HETATM 0 HB3 CGU A 4 5.799 3.572 0.954 1.00 0.26 H new HETATM 0 HB2 CGU A 4 7.292 4.485 0.854 1.00 0.26 H new HETATM 0 HA CGU A 4 7.756 3.114 -1.336 1.00 0.22 H new ATOM 59 N LEU A 5 7.784 1.583 1.607 1.00 0.19 N ATOM 60 CA LEU A 5 8.724 0.953 2.575 1.00 0.20 C ATOM 61 C LEU A 5 9.545 -0.135 1.882 1.00 0.19 C ATOM 62 O LEU A 5 10.748 -0.197 2.027 1.00 0.27 O ATOM 63 CB LEU A 5 7.938 0.390 3.761 1.00 0.27 C ATOM 64 CG LEU A 5 7.069 -0.787 3.333 1.00 0.36 C ATOM 65 CD1 LEU A 5 7.915 -2.057 3.313 1.00 0.44 C ATOM 66 CD2 LEU A 5 5.919 -0.962 4.329 1.00 0.51 C ATOM 0 H LEU A 5 6.802 1.562 1.880 1.00 0.19 H new ATOM 0 HA LEU A 5 9.419 1.704 2.950 1.00 0.20 H new ATOM 0 HB2 LEU A 5 8.629 0.071 4.541 1.00 0.27 H new ATOM 0 HB3 LEU A 5 7.311 1.172 4.190 1.00 0.27 H new ATOM 0 HG LEU A 5 6.664 -0.598 2.339 1.00 0.36 H new ATOM 0 HD11 LEU A 5 7.297 -2.901 3.007 1.00 0.44 H new ATOM 0 HD12 LEU A 5 8.737 -1.935 2.608 1.00 0.44 H new ATOM 0 HD13 LEU A 5 8.316 -2.243 4.309 1.00 0.44 H new ATOM 0 HD21 LEU A 5 5.298 -1.804 4.023 1.00 0.51 H new ATOM 0 HD22 LEU A 5 6.324 -1.153 5.323 1.00 0.51 H new ATOM 0 HD23 LEU A 5 5.316 -0.055 4.351 1.00 0.51 H new ATOM 78 N ALA A 6 8.913 -0.980 1.124 1.00 0.19 N ATOM 79 CA ALA A 6 9.672 -2.054 0.413 1.00 0.25 C ATOM 80 C ALA A 6 10.861 -1.421 -0.319 1.00 0.24 C ATOM 81 O ALA A 6 11.995 -1.847 -0.181 1.00 0.32 O ATOM 82 CB ALA A 6 8.751 -2.744 -0.599 1.00 0.31 C ATOM 0 H ALA A 6 7.906 -0.979 0.962 1.00 0.19 H new ATOM 0 HA ALA A 6 10.033 -2.791 1.130 1.00 0.25 H new ATOM 0 HB1 ALA A 6 9.303 -3.527 -1.118 1.00 0.31 H new ATOM 0 HB2 ALA A 6 7.901 -3.184 -0.077 1.00 0.31 H new ATOM 0 HB3 ALA A 6 8.393 -2.012 -1.323 1.00 0.31 H new HETATM 88 N CGU A 7 10.605 -0.391 -1.082 1.00 0.19 N HETATM 89 CA CGU A 7 11.694 0.299 -1.820 1.00 0.22 C HETATM 90 C CGU A 7 12.617 1.013 -0.822 1.00 0.25 C HETATM 91 O CGU A 7 13.819 0.811 -0.811 1.00 0.33 O HETATM 92 CB CGU A 7 11.072 1.330 -2.762 1.00 0.24 C HETATM 93 CG CGU A 7 10.071 0.631 -3.710 1.00 0.22 C HETATM 94 CD1 CGU A 7 9.065 1.657 -4.263 1.00 0.25 C HETATM 95 CD2 CGU A 7 10.817 -0.015 -4.895 1.00 0.27 C HETATM 96 OE11 CGU A 7 8.748 2.596 -3.553 1.00 0.41 O HETATM 97 OE12 CGU A 7 8.614 1.474 -5.384 1.00 0.30 O HETATM 98 OE21 CGU A 7 10.157 -0.655 -5.703 1.00 0.33 O HETATM 99 OE22 CGU A 7 12.023 0.140 -4.982 1.00 0.38 O HETATM 0 HG CGU A 7 9.545 -0.138 -3.144 1.00 0.22 H new HETATM 0 HB3 CGU A 7 10.563 2.103 -2.186 1.00 0.24 H new HETATM 0 HB2 CGU A 7 11.852 1.825 -3.341 1.00 0.24 H new HETATM 0 HA CGU A 7 12.273 -0.427 -2.391 1.00 0.22 H new ATOM 105 N LYS A 8 12.053 1.846 0.018 1.00 0.23 N ATOM 106 CA LYS A 8 12.872 2.588 1.026 1.00 0.25 C ATOM 107 C LYS A 8 13.657 1.595 1.892 1.00 0.27 C ATOM 108 O LYS A 8 14.853 1.729 2.089 1.00 0.33 O ATOM 109 CB LYS A 8 11.938 3.416 1.912 1.00 0.27 C ATOM 110 CG LYS A 8 11.375 4.593 1.106 1.00 0.29 C ATOM 111 CD LYS A 8 10.138 5.150 1.817 1.00 0.34 C ATOM 112 CE LYS A 8 9.588 6.350 1.041 1.00 0.38 C ATOM 113 NZ LYS A 8 8.476 6.971 1.822 1.00 0.32 N1+ ATOM 0 H LYS A 8 11.053 2.045 0.048 1.00 0.23 H new ATOM 0 HA LYS A 8 13.576 3.245 0.514 1.00 0.25 H new ATOM 0 HB2 LYS A 8 11.124 2.793 2.282 1.00 0.27 H new ATOM 0 HB3 LYS A 8 12.479 3.784 2.784 1.00 0.27 H new ATOM 0 HG2 LYS A 8 12.130 5.372 1.003 1.00 0.29 H new ATOM 0 HG3 LYS A 8 11.114 4.267 0.099 1.00 0.29 H new ATOM 0 HD2 LYS A 8 9.374 4.376 1.897 1.00 0.34 H new ATOM 0 HD3 LYS A 8 10.396 5.450 2.833 1.00 0.34 H new ATOM 0 HE2 LYS A 8 10.379 7.080 0.868 1.00 0.38 H new ATOM 0 HE3 LYS A 8 9.228 6.032 0.063 1.00 0.38 H new ATOM 0 HZ1 LYS A 8 7.563 6.681 1.417 1.00 0.32 H new ATOM 0 HZ2 LYS A 8 8.530 6.658 2.812 1.00 0.32 H new ATOM 0 HZ3 LYS A 8 8.560 8.007 1.782 1.00 0.32 H new ATOM 127 N ALA A 9 12.992 0.592 2.400 1.00 0.26 N ATOM 128 CA ALA A 9 13.680 -0.421 3.248 1.00 0.28 C ATOM 129 C ALA A 9 14.730 -1.156 2.413 1.00 0.24 C ATOM 130 O ALA A 9 15.841 -1.380 2.857 1.00 0.24 O ATOM 131 CB ALA A 9 12.651 -1.422 3.780 1.00 0.32 C ATOM 0 H ALA A 9 11.994 0.431 2.262 1.00 0.26 H new ATOM 0 HA ALA A 9 14.169 0.075 4.086 1.00 0.28 H new ATOM 0 HB1 ALA A 9 13.153 -2.164 4.401 1.00 0.32 H new ATOM 0 HB2 ALA A 9 11.905 -0.895 4.375 1.00 0.32 H new ATOM 0 HB3 ALA A 9 12.162 -1.920 2.943 1.00 0.32 H new HETATM 137 N CGU A 10 14.395 -1.526 1.202 1.00 0.24 N HETATM 138 CA CGU A 10 15.377 -2.234 0.357 1.00 0.23 C HETATM 139 C CGU A 10 16.539 -1.273 0.039 1.00 0.20 C HETATM 140 O CGU A 10 17.695 -1.623 0.171 1.00 0.20 O HETATM 141 CB CGU A 10 14.681 -2.729 -0.923 1.00 0.26 C HETATM 142 CG CGU A 10 15.742 -3.060 -1.966 1.00 0.25 C HETATM 143 CD1 CGU A 10 15.137 -3.200 -3.366 1.00 0.32 C HETATM 144 CD2 CGU A 10 16.455 -4.383 -1.617 1.00 0.27 C HETATM 145 OE11 CGU A 10 15.919 -3.245 -4.310 1.00 0.38 O HETATM 146 OE12 CGU A 10 13.925 -3.271 -3.479 1.00 0.35 O HETATM 147 OE21 CGU A 10 16.361 -4.818 -0.483 1.00 0.30 O HETATM 148 OE22 CGU A 10 17.095 -4.934 -2.503 1.00 0.30 O HETATM 0 HG CGU A 10 16.453 -2.233 -1.962 1.00 0.25 H new HETATM 0 HB3 CGU A 10 14.077 -3.610 -0.707 1.00 0.26 H new HETATM 0 HB2 CGU A 10 14.004 -1.964 -1.304 1.00 0.26 H new HETATM 0 HA CGU A 10 15.781 -3.103 0.875 1.00 0.23 H new ATOM 154 N PHE A 11 16.248 -0.050 -0.330 1.00 0.22 N ATOM 155 CA PHE A 11 17.343 0.930 -0.602 1.00 0.21 C ATOM 156 C PHE A 11 18.094 1.146 0.710 1.00 0.19 C ATOM 157 O PHE A 11 19.307 1.201 0.745 1.00 0.21 O ATOM 158 CB PHE A 11 16.714 2.230 -1.137 1.00 0.26 C ATOM 159 CG PHE A 11 17.370 3.474 -0.566 1.00 0.30 C ATOM 160 CD1 PHE A 11 17.223 3.796 0.789 1.00 0.38 C ATOM 161 CD2 PHE A 11 18.090 4.328 -1.408 1.00 0.33 C ATOM 162 CE1 PHE A 11 17.790 4.967 1.300 1.00 0.47 C ATOM 163 CE2 PHE A 11 18.662 5.500 -0.893 1.00 0.42 C ATOM 164 CZ PHE A 11 18.509 5.820 0.459 1.00 0.49 C ATOM 0 H PHE A 11 15.302 0.311 -0.454 1.00 0.22 H new ATOM 0 HA PHE A 11 18.047 0.573 -1.354 1.00 0.21 H new ATOM 0 HB2 PHE A 11 16.794 2.248 -2.224 1.00 0.26 H new ATOM 0 HB3 PHE A 11 15.651 2.241 -0.896 1.00 0.26 H new ATOM 0 HD1 PHE A 11 16.669 3.137 1.442 1.00 0.38 H new ATOM 0 HD2 PHE A 11 18.205 4.085 -2.454 1.00 0.33 H new ATOM 0 HE1 PHE A 11 17.672 5.212 2.345 1.00 0.47 H new ATOM 0 HE2 PHE A 11 19.222 6.157 -1.542 1.00 0.42 H new ATOM 0 HZ PHE A 11 18.946 6.726 0.853 1.00 0.49 H new ATOM 174 N ALA A 12 17.373 1.227 1.797 1.00 0.20 N ATOM 175 CA ALA A 12 18.029 1.407 3.117 1.00 0.20 C ATOM 176 C ALA A 12 18.962 0.224 3.371 1.00 0.17 C ATOM 177 O ALA A 12 19.860 0.299 4.181 1.00 0.21 O ATOM 178 CB ALA A 12 16.961 1.471 4.213 1.00 0.24 C ATOM 0 H ALA A 12 16.355 1.176 1.823 1.00 0.20 H new ATOM 0 HA ALA A 12 18.603 2.334 3.125 1.00 0.20 H new ATOM 0 HB1 ALA A 12 17.442 1.603 5.182 1.00 0.24 H new ATOM 0 HB2 ALA A 12 16.293 2.311 4.022 1.00 0.24 H new ATOM 0 HB3 ALA A 12 16.387 0.544 4.216 1.00 0.24 H new ATOM 184 N ARG A 13 18.760 -0.869 2.681 1.00 0.17 N ATOM 185 CA ARG A 13 19.647 -2.051 2.875 1.00 0.19 C ATOM 186 C ARG A 13 20.885 -1.891 1.990 1.00 0.19 C ATOM 187 O ARG A 13 21.990 -1.774 2.479 1.00 0.24 O ATOM 188 CB ARG A 13 18.895 -3.332 2.487 1.00 0.23 C ATOM 189 CG ARG A 13 17.920 -3.727 3.600 1.00 0.27 C ATOM 190 CD ARG A 13 18.696 -4.288 4.794 1.00 0.31 C ATOM 191 NE ARG A 13 18.367 -3.498 6.018 1.00 0.28 N ATOM 192 CZ ARG A 13 18.925 -2.346 6.220 1.00 0.30 C ATOM 193 NH1 ARG A 13 18.479 -1.300 5.609 1.00 0.40 N1+ ATOM 194 NH2 ARG A 13 19.927 -2.249 7.030 1.00 0.31 N ATOM 0 H ARG A 13 18.018 -0.992 1.992 1.00 0.17 H new ATOM 0 HA ARG A 13 19.947 -2.120 3.921 1.00 0.19 H new ATOM 0 HB2 ARG A 13 18.351 -3.176 1.555 1.00 0.23 H new ATOM 0 HB3 ARG A 13 19.605 -4.140 2.311 1.00 0.23 H new ATOM 0 HG2 ARG A 13 17.336 -2.860 3.909 1.00 0.27 H new ATOM 0 HG3 ARG A 13 17.215 -4.471 3.231 1.00 0.27 H new ATOM 0 HD2 ARG A 13 18.442 -5.337 4.946 1.00 0.31 H new ATOM 0 HD3 ARG A 13 19.767 -4.245 4.598 1.00 0.31 H new ATOM 0 HE ARG A 13 17.701 -3.866 6.697 1.00 0.28 H new ATOM 0 HH11 ARG A 13 17.689 -1.381 4.969 1.00 0.40 H new ATOM 0 HH12 ARG A 13 18.917 -0.392 5.766 1.00 0.40 H new ATOM 0 HH21 ARG A 13 20.278 -3.078 7.509 1.00 0.31 H new ATOM 0 HH22 ARG A 13 20.367 -1.343 7.190 1.00 0.31 H new HETATM 208 N CGU A 14 20.705 -1.875 0.694 1.00 0.17 N HETATM 209 CA CGU A 14 21.861 -1.719 -0.232 1.00 0.20 C HETATM 210 C CGU A 14 22.622 -0.428 0.075 1.00 0.21 C HETATM 211 O CGU A 14 23.834 -0.378 -0.026 1.00 0.27 O HETATM 212 CB CGU A 14 21.338 -1.677 -1.673 1.00 0.19 C HETATM 213 CG CGU A 14 20.808 -3.061 -2.066 1.00 0.23 C HETATM 214 CD1 CGU A 14 19.359 -3.175 -1.614 1.00 0.23 C HETATM 215 CD2 CGU A 14 20.860 -3.253 -3.597 1.00 0.27 C HETATM 216 OE11 CGU A 14 18.513 -2.595 -2.274 1.00 0.24 O HETATM 217 OE12 CGU A 14 19.117 -3.838 -0.625 1.00 0.28 O HETATM 218 OE21 CGU A 14 21.879 -2.929 -4.179 1.00 0.32 O HETATM 219 OE22 CGU A 14 19.872 -3.727 -4.162 1.00 0.36 O HETATM 0 HG CGU A 14 21.428 -3.822 -1.592 1.00 0.23 H new HETATM 0 HB3 CGU A 14 20.546 -0.934 -1.762 1.00 0.19 H new HETATM 0 HB2 CGU A 14 22.136 -1.375 -2.352 1.00 0.19 H new HETATM 0 HA CGU A 14 22.541 -2.561 -0.103 1.00 0.20 H new ATOM 225 N LEU A 15 21.934 0.622 0.433 1.00 0.20 N ATOM 226 CA LEU A 15 22.639 1.895 0.725 1.00 0.25 C ATOM 227 C LEU A 15 23.109 1.923 2.185 1.00 0.26 C ATOM 228 O LEU A 15 23.962 2.710 2.547 1.00 0.31 O ATOM 229 CB LEU A 15 21.701 3.071 0.409 1.00 0.27 C ATOM 230 CG LEU A 15 21.640 3.271 -1.113 1.00 0.30 C ATOM 231 CD1 LEU A 15 20.570 2.361 -1.713 1.00 0.40 C ATOM 232 CD2 LEU A 15 21.300 4.726 -1.423 1.00 0.28 C ATOM 0 H LEU A 15 20.919 0.650 0.535 1.00 0.20 H new ATOM 0 HA LEU A 15 23.527 1.980 0.099 1.00 0.25 H new ATOM 0 HB2 LEU A 15 20.704 2.873 0.802 1.00 0.27 H new ATOM 0 HB3 LEU A 15 22.060 3.979 0.893 1.00 0.27 H new ATOM 0 HG LEU A 15 22.609 3.022 -1.546 1.00 0.30 H new ATOM 0 HD11 LEU A 15 20.531 2.507 -2.792 1.00 0.40 H new ATOM 0 HD12 LEU A 15 20.814 1.321 -1.496 1.00 0.40 H new ATOM 0 HD13 LEU A 15 19.600 2.604 -1.279 1.00 0.40 H new ATOM 0 HD21 LEU A 15 21.257 4.867 -2.503 1.00 0.28 H new ATOM 0 HD22 LEU A 15 20.333 4.975 -0.986 1.00 0.28 H new ATOM 0 HD23 LEU A 15 22.067 5.376 -1.002 1.00 0.28 H new ATOM 244 N ALA A 16 22.600 1.051 3.023 1.00 0.27 N ATOM 245 CA ALA A 16 23.072 1.031 4.442 1.00 0.30 C ATOM 246 C ALA A 16 24.544 0.612 4.460 1.00 0.27 C ATOM 247 O ALA A 16 25.370 1.243 5.089 1.00 0.35 O ATOM 248 CB ALA A 16 22.245 0.038 5.263 1.00 0.38 C ATOM 0 H ALA A 16 21.887 0.361 2.789 1.00 0.27 H new ATOM 0 HA ALA A 16 22.956 2.023 4.879 1.00 0.30 H new ATOM 0 HB1 ALA A 16 22.600 0.034 6.294 1.00 0.38 H new ATOM 0 HB2 ALA A 16 21.196 0.333 5.241 1.00 0.38 H new ATOM 0 HB3 ALA A 16 22.350 -0.961 4.839 1.00 0.38 H new ATOM 254 N ASN A 17 24.886 -0.441 3.757 1.00 0.29 N ATOM 255 CA ASN A 17 26.314 -0.874 3.724 1.00 0.40 C ATOM 256 C ASN A 17 27.115 0.172 2.943 1.00 0.39 C ATOM 257 O ASN A 17 28.256 0.455 3.247 1.00 0.48 O ATOM 258 CB ASN A 17 26.432 -2.235 3.030 1.00 0.53 C ATOM 259 CG ASN A 17 25.606 -2.227 1.746 1.00 0.39 C ATOM 260 OD1 ASN A 17 24.419 -2.462 1.776 1.00 0.64 O ATOM 261 ND2 ASN A 17 26.183 -1.960 0.613 1.00 0.63 N ATOM 0 H ASN A 17 24.243 -1.013 3.210 1.00 0.29 H new ATOM 0 HA ASN A 17 26.699 -0.966 4.740 1.00 0.40 H new ATOM 0 HB2 ASN A 17 27.476 -2.449 2.802 1.00 0.53 H new ATOM 0 HB3 ASN A 17 26.083 -3.025 3.695 1.00 0.53 H new ATOM 0 HD21 ASN A 17 25.636 -1.949 -0.248 1.00 0.63 H new ATOM 0 HD22 ASN A 17 27.183 -1.762 0.584 1.00 0.63 H new ATOM 268 N TYR A 18 26.509 0.744 1.937 1.00 0.36 N ATOM 269 CA TYR A 18 27.201 1.783 1.120 1.00 0.42 C ATOM 270 C TYR A 18 27.294 3.096 1.916 1.00 0.50 C ATOM 271 O TYR A 18 28.346 3.691 2.014 1.00 0.63 O ATOM 272 CB TYR A 18 26.406 2.017 -0.170 1.00 0.40 C ATOM 273 CG TYR A 18 27.008 3.171 -0.943 1.00 0.37 C ATOM 274 CD1 TYR A 18 28.275 3.041 -1.527 1.00 0.61 C ATOM 275 CD2 TYR A 18 26.301 4.371 -1.070 1.00 0.51 C ATOM 276 CE1 TYR A 18 28.831 4.112 -2.238 1.00 0.70 C ATOM 277 CE2 TYR A 18 26.857 5.440 -1.782 1.00 0.58 C ATOM 278 CZ TYR A 18 28.121 5.309 -2.365 1.00 0.59 C ATOM 279 OH TYR A 18 28.669 6.362 -3.061 1.00 0.75 O ATOM 0 H TYR A 18 25.555 0.534 1.644 1.00 0.36 H new ATOM 0 HA TYR A 18 28.208 1.445 0.876 1.00 0.42 H new ATOM 0 HB2 TYR A 18 26.414 1.115 -0.781 1.00 0.40 H new ATOM 0 HB3 TYR A 18 25.364 2.231 0.068 1.00 0.40 H new ATOM 0 HD1 TYR A 18 28.823 2.115 -1.429 1.00 0.61 H new ATOM 0 HD2 TYR A 18 25.325 4.473 -0.618 1.00 0.51 H new ATOM 0 HE1 TYR A 18 29.808 4.013 -2.688 1.00 0.70 H new ATOM 0 HE2 TYR A 18 26.310 6.366 -1.881 1.00 0.58 H new ATOM 0 HH TYR A 18 28.045 7.118 -3.055 1.00 0.75 H new HETATM 289 N NH2 A 19 26.230 3.583 2.494 1.00 0.48 N TER 292 NH2 A 19