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+ -135:sc= 0.947 (180deg=0.0125!) USER MOD Single : A 8 LYS NZ :NH3+ 138:sc= 0.708! (180deg=-4.04!) USER MOD Single : A 17 ASN : amide:sc= -1.56! X(o=-1.6!,f=-1.3) USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.964 4.202 0.751 1.00 0.66 N ATOM 2 CA GLY A 1 1.633 2.798 0.366 1.00 0.58 C ATOM 3 C GLY A 1 2.684 1.858 0.954 1.00 0.45 C ATOM 4 O GLY A 1 3.610 2.290 1.608 1.00 0.51 O ATOM 0 H1 GLY A 1 1.101 4.687 1.071 1.00 0.66 H new ATOM 0 H2 GLY A 1 2.663 4.195 1.521 1.00 0.66 H new ATOM 0 H3 GLY A 1 2.358 4.703 -0.070 1.00 0.66 H new ATOM 0 HA2 GLY A 1 0.642 2.531 0.733 1.00 0.58 H new ATOM 0 HA3 GLY A 1 1.607 2.702 -0.719 1.00 0.58 H new ATOM 10 N GLU A 2 2.559 0.582 0.715 1.00 0.39 N ATOM 11 CA GLU A 2 3.557 -0.391 1.252 1.00 0.33 C ATOM 12 C GLU A 2 4.806 -0.392 0.363 1.00 0.26 C ATOM 13 O GLU A 2 5.927 -0.394 0.846 1.00 0.28 O ATOM 14 CB GLU A 2 2.944 -1.802 1.288 1.00 0.42 C ATOM 15 CG GLU A 2 1.752 -1.907 0.321 1.00 0.48 C ATOM 16 CD GLU A 2 2.206 -1.591 -1.104 1.00 0.60 C ATOM 17 OE1 GLU A 2 2.084 -0.442 -1.502 1.00 0.72 O ATOM 18 OE2 GLU A 2 2.692 -2.490 -1.765 1.00 0.78 O1- ATOM 0 H GLU A 2 1.805 0.167 0.168 1.00 0.39 H new ATOM 0 HA GLU A 2 3.835 -0.097 2.264 1.00 0.33 H new ATOM 0 HB2 GLU A 2 3.701 -2.539 1.020 1.00 0.42 H new ATOM 0 HB3 GLU A 2 2.617 -2.035 2.301 1.00 0.42 H new ATOM 0 HG2 GLU A 2 1.327 -2.910 0.362 1.00 0.48 H new ATOM 0 HG3 GLU A 2 0.966 -1.215 0.623 1.00 0.48 H new HETATM 25 N CGU A 3 4.620 -0.379 -0.931 1.00 0.26 N HETATM 26 CA CGU A 3 5.780 -0.373 -1.866 1.00 0.24 C HETATM 27 C CGU A 3 6.685 0.811 -1.517 1.00 0.20 C HETATM 28 O CGU A 3 7.895 0.742 -1.641 1.00 0.23 O HETATM 29 CB CGU A 3 5.254 -0.228 -3.314 1.00 0.28 C HETATM 30 CG CGU A 3 6.436 -0.080 -4.287 1.00 0.23 C HETATM 31 CD1 CGU A 3 7.302 -1.349 -4.298 1.00 0.26 C HETATM 32 CD2 CGU A 3 5.936 0.159 -5.719 1.00 0.29 C HETATM 33 OE11 CGU A 3 8.364 -1.301 -4.900 1.00 0.31 O HETATM 34 OE12 CGU A 3 6.893 -2.345 -3.726 1.00 0.37 O HETATM 35 OE21 CGU A 3 4.740 0.296 -5.908 1.00 0.46 O HETATM 36 OE22 CGU A 3 6.777 0.200 -6.610 1.00 0.32 O HETATM 0 HG CGU A 3 7.025 0.771 -3.946 1.00 0.23 H new HETATM 0 HB3 CGU A 3 4.657 -1.100 -3.583 1.00 0.28 H new HETATM 0 HB2 CGU A 3 4.600 0.641 -3.387 1.00 0.28 H new HETATM 0 HA CGU A 3 6.346 -1.300 -1.780 1.00 0.24 H new HETATM 42 N CGU A 4 6.103 1.887 -1.065 1.00 0.21 N HETATM 43 CA CGU A 4 6.908 3.077 -0.686 1.00 0.22 C HETATM 44 C CGU A 4 7.865 2.691 0.444 1.00 0.19 C HETATM 45 O CGU A 4 9.009 3.104 0.468 1.00 0.23 O HETATM 46 CB CGU A 4 5.966 4.186 -0.217 1.00 0.26 C HETATM 47 CG CGU A 4 5.533 5.035 -1.421 1.00 0.34 C HETATM 48 CD1 CGU A 4 6.702 5.917 -1.894 1.00 0.46 C HETATM 49 CD2 CGU A 4 4.356 5.930 -1.015 1.00 0.43 C HETATM 50 OE11 CGU A 4 7.523 6.287 -1.064 1.00 0.45 O HETATM 51 OE12 CGU A 4 6.758 6.206 -3.077 1.00 0.73 O HETATM 52 OE21 CGU A 4 3.243 5.425 -0.973 1.00 0.59 O HETATM 53 OE22 CGU A 4 4.584 7.097 -0.741 1.00 0.67 O HETATM 0 HG CGU A 4 5.233 4.373 -2.233 1.00 0.34 H new HETATM 0 HB3 CGU A 4 5.092 3.753 0.269 1.00 0.26 H new HETATM 0 HB2 CGU A 4 6.465 4.813 0.522 1.00 0.26 H new HETATM 0 HA CGU A 4 7.484 3.432 -1.541 1.00 0.22 H new ATOM 59 N LEU A 5 7.409 1.887 1.370 1.00 0.19 N ATOM 60 CA LEU A 5 8.289 1.452 2.485 1.00 0.20 C ATOM 61 C LEU A 5 9.191 0.326 1.986 1.00 0.19 C ATOM 62 O LEU A 5 10.386 0.328 2.216 1.00 0.27 O ATOM 63 CB LEU A 5 7.431 0.946 3.646 1.00 0.27 C ATOM 64 CG LEU A 5 6.828 2.135 4.403 1.00 0.36 C ATOM 65 CD1 LEU A 5 5.511 2.557 3.752 1.00 0.44 C ATOM 66 CD2 LEU A 5 6.562 1.734 5.855 1.00 0.51 C ATOM 0 H LEU A 5 6.460 1.514 1.398 1.00 0.19 H new ATOM 0 HA LEU A 5 8.896 2.289 2.829 1.00 0.20 H new ATOM 0 HB2 LEU A 5 6.636 0.302 3.269 1.00 0.27 H new ATOM 0 HB3 LEU A 5 8.037 0.342 4.322 1.00 0.27 H new ATOM 0 HG LEU A 5 7.530 2.968 4.371 1.00 0.36 H new ATOM 0 HD11 LEU A 5 5.090 3.402 4.297 1.00 0.44 H new ATOM 0 HD12 LEU A 5 5.693 2.847 2.717 1.00 0.44 H new ATOM 0 HD13 LEU A 5 4.809 1.723 3.777 1.00 0.44 H new ATOM 0 HD21 LEU A 5 6.133 2.579 6.393 1.00 0.51 H new ATOM 0 HD22 LEU A 5 5.864 0.897 5.879 1.00 0.51 H new ATOM 0 HD23 LEU A 5 7.499 1.440 6.329 1.00 0.51 H new ATOM 78 N ALA A 6 8.624 -0.631 1.293 1.00 0.19 N ATOM 79 CA ALA A 6 9.440 -1.763 0.760 1.00 0.25 C ATOM 80 C ALA A 6 10.658 -1.202 0.020 1.00 0.24 C ATOM 81 O ALA A 6 11.785 -1.602 0.261 1.00 0.32 O ATOM 82 CB ALA A 6 8.587 -2.591 -0.206 1.00 0.31 C ATOM 0 H ALA A 6 7.629 -0.676 1.074 1.00 0.19 H new ATOM 0 HA ALA A 6 9.774 -2.396 1.582 1.00 0.25 H new ATOM 0 HB1 ALA A 6 9.179 -3.418 -0.597 1.00 0.31 H new ATOM 0 HB2 ALA A 6 7.718 -2.984 0.322 1.00 0.31 H new ATOM 0 HB3 ALA A 6 8.256 -1.960 -1.031 1.00 0.31 H new HETATM 88 N CGU A 7 10.440 -0.264 -0.865 1.00 0.19 N HETATM 89 CA CGU A 7 11.575 0.342 -1.608 1.00 0.22 C HETATM 90 C CGU A 7 12.572 0.911 -0.597 1.00 0.25 C HETATM 91 O CGU A 7 13.751 0.610 -0.626 1.00 0.33 O HETATM 92 CB CGU A 7 11.043 1.467 -2.497 1.00 0.24 C HETATM 93 CG CGU A 7 10.214 0.869 -3.659 1.00 0.22 C HETATM 94 CD1 CGU A 7 9.292 1.942 -4.266 1.00 0.25 C HETATM 95 CD2 CGU A 7 11.149 0.349 -4.766 1.00 0.27 C HETATM 96 OE11 CGU A 7 9.103 2.970 -3.638 1.00 0.41 O HETATM 97 OE12 CGU A 7 8.782 1.708 -5.354 1.00 0.30 O HETATM 98 OE21 CGU A 7 12.354 0.425 -4.596 1.00 0.33 O HETATM 99 OE22 CGU A 7 10.637 -0.120 -5.777 1.00 0.38 O HETATM 0 HG CGU A 7 9.616 0.049 -3.261 1.00 0.22 H new HETATM 0 HB3 CGU A 7 10.425 2.146 -1.909 1.00 0.24 H new HETATM 0 HB2 CGU A 7 11.872 2.053 -2.894 1.00 0.24 H new HETATM 0 HA CGU A 7 12.067 -0.407 -2.228 1.00 0.22 H new ATOM 105 N LYS A 8 12.091 1.718 0.317 1.00 0.23 N ATOM 106 CA LYS A 8 12.987 2.301 1.355 1.00 0.25 C ATOM 107 C LYS A 8 13.631 1.166 2.153 1.00 0.27 C ATOM 108 O LYS A 8 14.821 1.166 2.405 1.00 0.33 O ATOM 109 CB LYS A 8 12.161 3.192 2.287 1.00 0.27 C ATOM 110 CG LYS A 8 11.717 4.446 1.527 1.00 0.29 C ATOM 111 CD LYS A 8 10.498 5.067 2.219 1.00 0.34 C ATOM 112 CE LYS A 8 9.822 6.064 1.274 1.00 0.38 C ATOM 113 NZ LYS A 8 9.462 5.367 0.004 1.00 0.32 N1+ ATOM 0 H LYS A 8 11.112 1.997 0.386 1.00 0.23 H new ATOM 0 HA LYS A 8 13.768 2.899 0.885 1.00 0.25 H new ATOM 0 HB2 LYS A 8 11.291 2.647 2.653 1.00 0.27 H new ATOM 0 HB3 LYS A 8 12.752 3.472 3.159 1.00 0.27 H new ATOM 0 HG2 LYS A 8 12.533 5.168 1.490 1.00 0.29 H new ATOM 0 HG3 LYS A 8 11.471 4.190 0.497 1.00 0.29 H new ATOM 0 HD2 LYS A 8 9.793 4.286 2.505 1.00 0.34 H new ATOM 0 HD3 LYS A 8 10.805 5.571 3.136 1.00 0.34 H new ATOM 0 HE2 LYS A 8 8.929 6.479 1.741 1.00 0.38 H new ATOM 0 HE3 LYS A 8 10.491 6.899 1.068 1.00 0.38 H new ATOM 0 HZ1 LYS A 8 8.514 5.668 -0.300 1.00 0.32 H new ATOM 0 HZ2 LYS A 8 10.155 5.608 -0.733 1.00 0.32 H new ATOM 0 HZ3 LYS A 8 9.466 4.339 0.159 1.00 0.32 H new ATOM 127 N ALA A 9 12.851 0.193 2.539 1.00 0.26 N ATOM 128 CA ALA A 9 13.411 -0.951 3.313 1.00 0.28 C ATOM 129 C ALA A 9 14.548 -1.609 2.519 1.00 0.24 C ATOM 130 O ALA A 9 15.596 -1.916 3.060 1.00 0.24 O ATOM 131 CB ALA A 9 12.304 -1.979 3.576 1.00 0.32 C ATOM 0 H ALA A 9 11.850 0.141 2.352 1.00 0.26 H new ATOM 0 HA ALA A 9 13.803 -0.587 4.263 1.00 0.28 H new ATOM 0 HB1 ALA A 9 12.712 -2.816 4.142 1.00 0.32 H new ATOM 0 HB2 ALA A 9 11.502 -1.512 4.147 1.00 0.32 H new ATOM 0 HB3 ALA A 9 11.910 -2.341 2.626 1.00 0.32 H new HETATM 137 N CGU A 10 14.359 -1.831 1.243 1.00 0.24 N HETATM 138 CA CGU A 10 15.431 -2.471 0.444 1.00 0.23 C HETATM 139 C CGU A 10 16.542 -1.449 0.131 1.00 0.20 C HETATM 140 O CGU A 10 17.713 -1.742 0.278 1.00 0.20 O HETATM 141 CB CGU A 10 14.837 -3.036 -0.860 1.00 0.26 C HETATM 142 CG CGU A 10 15.985 -3.310 -1.836 1.00 0.25 C HETATM 143 CD1 CGU A 10 15.513 -3.278 -3.296 1.00 0.32 C HETATM 144 CD2 CGU A 10 16.618 -4.688 -1.565 1.00 0.27 C HETATM 145 OE11 CGU A 10 14.316 -3.217 -3.525 1.00 0.38 O HETATM 146 OE12 CGU A 10 16.377 -3.323 -4.167 1.00 0.35 O HETATM 147 OE21 CGU A 10 17.321 -5.177 -2.445 1.00 0.30 O HETATM 148 OE22 CGU A 10 16.405 -5.229 -0.492 1.00 0.30 O HETATM 0 HG CGU A 10 16.720 -2.520 -1.679 1.00 0.25 H new HETATM 0 HB3 CGU A 10 14.284 -3.953 -0.658 1.00 0.26 H new HETATM 0 HB2 CGU A 10 14.132 -2.327 -1.294 1.00 0.26 H new HETATM 0 HA CGU A 10 15.867 -3.289 1.018 1.00 0.23 H new ATOM 154 N PHE A 11 16.198 -0.253 -0.293 1.00 0.22 N ATOM 155 CA PHE A 11 17.254 0.760 -0.604 1.00 0.21 C ATOM 156 C PHE A 11 18.076 1.000 0.654 1.00 0.19 C ATOM 157 O PHE A 11 19.274 1.196 0.594 1.00 0.21 O ATOM 158 CB PHE A 11 16.585 2.044 -1.122 1.00 0.26 C ATOM 159 CG PHE A 11 17.111 3.284 -0.428 1.00 0.30 C ATOM 160 CD1 PHE A 11 17.810 4.250 -1.160 1.00 0.38 C ATOM 161 CD2 PHE A 11 16.855 3.490 0.931 1.00 0.33 C ATOM 162 CE1 PHE A 11 18.248 5.421 -0.530 1.00 0.47 C ATOM 163 CE2 PHE A 11 17.304 4.654 1.563 1.00 0.42 C ATOM 164 CZ PHE A 11 17.997 5.622 0.831 1.00 0.49 C ATOM 0 H PHE A 11 15.238 0.061 -0.435 1.00 0.22 H new ATOM 0 HA PHE A 11 17.927 0.407 -1.385 1.00 0.21 H new ATOM 0 HB2 PHE A 11 16.753 2.132 -2.195 1.00 0.26 H new ATOM 0 HB3 PHE A 11 15.507 1.976 -0.973 1.00 0.26 H new ATOM 0 HD1 PHE A 11 18.011 4.093 -2.209 1.00 0.38 H new ATOM 0 HD2 PHE A 11 16.309 2.748 1.494 1.00 0.33 H new ATOM 0 HE1 PHE A 11 18.781 6.171 -1.096 1.00 0.47 H new ATOM 0 HE2 PHE A 11 17.115 4.805 2.616 1.00 0.42 H new ATOM 0 HZ PHE A 11 18.338 6.525 1.316 1.00 0.49 H new ATOM 174 N ALA A 12 17.454 0.946 1.797 1.00 0.20 N ATOM 175 CA ALA A 12 18.210 1.140 3.056 1.00 0.20 C ATOM 176 C ALA A 12 19.300 0.068 3.145 1.00 0.17 C ATOM 177 O ALA A 12 20.428 0.348 3.487 1.00 0.21 O ATOM 178 CB ALA A 12 17.257 1.011 4.246 1.00 0.24 C ATOM 0 H ALA A 12 16.455 0.776 1.910 1.00 0.20 H new ATOM 0 HA ALA A 12 18.666 2.130 3.071 1.00 0.20 H new ATOM 0 HB1 ALA A 12 17.812 1.153 5.173 1.00 0.24 H new ATOM 0 HB2 ALA A 12 16.476 1.768 4.170 1.00 0.24 H new ATOM 0 HB3 ALA A 12 16.803 0.020 4.243 1.00 0.24 H new ATOM 184 N ARG A 13 18.971 -1.158 2.827 1.00 0.17 N ATOM 185 CA ARG A 13 19.991 -2.247 2.897 1.00 0.19 C ATOM 186 C ARG A 13 21.155 -1.952 1.942 1.00 0.19 C ATOM 187 O ARG A 13 22.289 -1.789 2.358 1.00 0.24 O ATOM 188 CB ARG A 13 19.340 -3.576 2.499 1.00 0.23 C ATOM 189 CG ARG A 13 18.162 -3.881 3.426 1.00 0.27 C ATOM 190 CD ARG A 13 17.415 -5.114 2.908 1.00 0.31 C ATOM 191 NE ARG A 13 18.204 -6.346 3.221 1.00 0.28 N ATOM 192 CZ ARG A 13 18.393 -6.698 4.453 1.00 0.30 C ATOM 193 NH1 ARG A 13 17.527 -7.451 5.046 1.00 0.40 N1+ ATOM 194 NH2 ARG A 13 19.444 -6.296 5.086 1.00 0.31 N ATOM 0 H ARG A 13 18.043 -1.451 2.523 1.00 0.17 H new ATOM 0 HA ARG A 13 20.374 -2.306 3.916 1.00 0.19 H new ATOM 0 HB2 ARG A 13 18.997 -3.527 1.466 1.00 0.23 H new ATOM 0 HB3 ARG A 13 20.074 -4.380 2.553 1.00 0.23 H new ATOM 0 HG2 ARG A 13 18.519 -4.058 4.440 1.00 0.27 H new ATOM 0 HG3 ARG A 13 17.488 -3.025 3.470 1.00 0.27 H new ATOM 0 HD2 ARG A 13 16.429 -5.175 3.368 1.00 0.31 H new ATOM 0 HD3 ARG A 13 17.260 -5.033 1.832 1.00 0.31 H new ATOM 0 HE ARG A 13 18.593 -6.909 2.464 1.00 0.28 H new ATOM 0 HH11 ARG A 13 16.697 -7.767 4.544 1.00 0.40 H new ATOM 0 HH12 ARG A 13 17.673 -7.730 6.016 1.00 0.40 H new ATOM 0 HH21 ARG A 13 20.126 -5.701 4.616 1.00 0.31 H new ATOM 0 HH22 ARG A 13 19.592 -6.574 6.056 1.00 0.31 H new HETATM 208 N CGU A 14 20.889 -1.903 0.663 1.00 0.17 N HETATM 209 CA CGU A 14 21.972 -1.647 -0.321 1.00 0.20 C HETATM 210 C CGU A 14 22.659 -0.303 -0.053 1.00 0.21 C HETATM 211 O CGU A 14 23.867 -0.216 -0.085 1.00 0.27 O HETATM 212 CB CGU A 14 21.377 -1.664 -1.736 1.00 0.19 C HETATM 213 CG CGU A 14 21.016 -3.106 -2.107 1.00 0.23 C HETATM 214 CD1 CGU A 14 19.570 -3.363 -1.702 1.00 0.23 C HETATM 215 CD2 CGU A 14 21.150 -3.332 -3.626 1.00 0.27 C HETATM 216 OE11 CGU A 14 19.358 -4.099 -0.759 1.00 0.24 O HETATM 217 OE12 CGU A 14 18.698 -2.821 -2.357 1.00 0.28 O HETATM 218 OE21 CGU A 14 20.206 -3.846 -4.227 1.00 0.32 O HETATM 219 OE22 CGU A 14 22.189 -2.997 -4.166 1.00 0.36 O HETATM 0 HG CGU A 14 21.695 -3.784 -1.590 1.00 0.23 H new HETATM 0 HB3 CGU A 14 20.491 -1.031 -1.780 1.00 0.19 H new HETATM 0 HB2 CGU A 14 22.094 -1.259 -2.451 1.00 0.19 H new HETATM 0 HA CGU A 14 22.726 -2.429 -0.226 1.00 0.20 H new ATOM 225 N LEU A 15 21.923 0.749 0.199 1.00 0.20 N ATOM 226 CA LEU A 15 22.581 2.061 0.438 1.00 0.25 C ATOM 227 C LEU A 15 23.212 2.108 1.837 1.00 0.26 C ATOM 228 O LEU A 15 24.319 2.592 1.996 1.00 0.31 O ATOM 229 CB LEU A 15 21.549 3.181 0.240 1.00 0.27 C ATOM 230 CG LEU A 15 21.378 3.440 -1.264 1.00 0.30 C ATOM 231 CD1 LEU A 15 20.385 2.438 -1.854 1.00 0.40 C ATOM 232 CD2 LEU A 15 20.860 4.858 -1.482 1.00 0.28 C ATOM 0 H LEU A 15 20.904 0.754 0.249 1.00 0.20 H new ATOM 0 HA LEU A 15 23.391 2.202 -0.278 1.00 0.25 H new ATOM 0 HB2 LEU A 15 20.595 2.897 0.684 1.00 0.27 H new ATOM 0 HB3 LEU A 15 21.878 4.090 0.744 1.00 0.27 H new ATOM 0 HG LEU A 15 22.342 3.324 -1.759 1.00 0.30 H new ATOM 0 HD11 LEU A 15 20.268 2.627 -2.921 1.00 0.40 H new ATOM 0 HD12 LEU A 15 20.758 1.425 -1.704 1.00 0.40 H new ATOM 0 HD13 LEU A 15 19.420 2.547 -1.358 1.00 0.40 H new ATOM 0 HD21 LEU A 15 20.739 5.041 -2.550 1.00 0.28 H new ATOM 0 HD22 LEU A 15 19.898 4.975 -0.982 1.00 0.28 H new ATOM 0 HD23 LEU A 15 21.572 5.573 -1.070 1.00 0.28 H new ATOM 244 N ALA A 16 22.559 1.594 2.849 1.00 0.27 N ATOM 245 CA ALA A 16 23.193 1.614 4.204 1.00 0.30 C ATOM 246 C ALA A 16 24.457 0.749 4.162 1.00 0.27 C ATOM 247 O ALA A 16 25.421 1.003 4.858 1.00 0.35 O ATOM 248 CB ALA A 16 22.222 1.062 5.254 1.00 0.38 C ATOM 0 H ALA A 16 21.633 1.169 2.800 1.00 0.27 H new ATOM 0 HA ALA A 16 23.447 2.639 4.475 1.00 0.30 H new ATOM 0 HB1 ALA A 16 22.697 1.083 6.235 1.00 0.38 H new ATOM 0 HB2 ALA A 16 21.321 1.675 5.274 1.00 0.38 H new ATOM 0 HB3 ALA A 16 21.957 0.036 5.001 1.00 0.38 H new ATOM 254 N ASN A 17 24.464 -0.265 3.330 1.00 0.29 N ATOM 255 CA ASN A 17 25.672 -1.143 3.224 1.00 0.40 C ATOM 256 C ASN A 17 26.594 -0.595 2.129 1.00 0.39 C ATOM 257 O ASN A 17 27.798 -0.759 2.188 1.00 0.48 O ATOM 258 CB ASN A 17 25.249 -2.580 2.881 1.00 0.53 C ATOM 259 CG ASN A 17 26.430 -3.537 3.069 1.00 0.39 C ATOM 260 OD1 ASN A 17 26.237 -4.696 3.364 1.00 0.64 O ATOM 261 ND2 ASN A 17 27.650 -3.110 2.903 1.00 0.63 N ATOM 0 H ASN A 17 23.687 -0.522 2.721 1.00 0.29 H new ATOM 0 HA ASN A 17 26.201 -1.153 4.177 1.00 0.40 H new ATOM 0 HB2 ASN A 17 24.419 -2.885 3.519 1.00 0.53 H new ATOM 0 HB3 ASN A 17 24.894 -2.627 1.852 1.00 0.53 H new ATOM 0 HD21 ASN A 17 28.435 -3.750 3.021 1.00 0.63 H new ATOM 0 HD22 ASN A 17 27.820 -2.135 2.655 1.00 0.63 H new ATOM 268 N TYR A 18 26.045 0.053 1.136 1.00 0.36 N ATOM 269 CA TYR A 18 26.899 0.618 0.047 1.00 0.42 C ATOM 270 C TYR A 18 27.808 1.707 0.629 1.00 0.50 C ATOM 271 O TYR A 18 28.989 1.746 0.359 1.00 0.63 O ATOM 272 CB TYR A 18 26.005 1.230 -1.035 1.00 0.40 C ATOM 273 CG TYR A 18 26.864 1.952 -2.048 1.00 0.37 C ATOM 274 CD1 TYR A 18 27.711 1.227 -2.897 1.00 0.61 C ATOM 275 CD2 TYR A 18 26.812 3.346 -2.141 1.00 0.51 C ATOM 276 CE1 TYR A 18 28.505 1.898 -3.835 1.00 0.70 C ATOM 277 CE2 TYR A 18 27.606 4.015 -3.079 1.00 0.58 C ATOM 278 CZ TYR A 18 28.449 3.291 -3.926 1.00 0.59 C ATOM 279 OH TYR A 18 29.228 3.951 -4.848 1.00 0.75 O ATOM 0 H TYR A 18 25.044 0.216 1.031 1.00 0.36 H new ATOM 0 HA TYR A 18 27.508 -0.175 -0.388 1.00 0.42 H new ATOM 0 HB2 TYR A 18 25.423 0.450 -1.526 1.00 0.40 H new ATOM 0 HB3 TYR A 18 25.294 1.923 -0.585 1.00 0.40 H new ATOM 0 HD1 TYR A 18 27.751 0.150 -2.828 1.00 0.61 H new ATOM 0 HD2 TYR A 18 26.159 3.907 -1.489 1.00 0.51 H new ATOM 0 HE1 TYR A 18 29.160 1.339 -4.487 1.00 0.70 H new ATOM 0 HE2 TYR A 18 27.567 5.092 -3.148 1.00 0.58 H new ATOM 0 HH TYR A 18 29.068 4.916 -4.781 1.00 0.75 H new HETATM 289 N NH2 A 19 27.294 2.606 1.420 1.00 0.48 N TER 292 NH2 A 19