USER MOD reduce.3.24.130724 H: found=0, std=0, add=124, 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 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+ 174:sc= -0.516 (180deg=-0.541) USER MOD Single : A 8 LYS NZ :NH3+ -116:sc= 0.501 (180deg=-1.37) USER MOD Single : A 17 ASN :FLIP amide:sc= -1.34 F(o=-2.1!,f=-1.3) USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 2.395 3.645 0.580 1.00 0.66 N ATOM 2 CA GLY A 1 1.896 2.301 0.996 1.00 0.58 C ATOM 3 C GLY A 1 3.086 1.368 1.242 1.00 0.45 C ATOM 4 O GLY A 1 4.146 1.802 1.647 1.00 0.51 O ATOM 0 H1 GLY A 1 1.590 4.248 0.315 1.00 0.66 H new ATOM 0 H2 GLY A 1 2.911 4.084 1.370 1.00 0.66 H new ATOM 0 H3 GLY A 1 3.033 3.542 -0.235 1.00 0.66 H new ATOM 0 HA2 GLY A 1 1.296 2.388 1.901 1.00 0.58 H new ATOM 0 HA3 GLY A 1 1.249 1.886 0.223 1.00 0.58 H new ATOM 10 N GLU A 2 2.917 0.092 1.009 1.00 0.39 N ATOM 11 CA GLU A 2 4.035 -0.874 1.240 1.00 0.33 C ATOM 12 C GLU A 2 5.167 -0.643 0.226 1.00 0.26 C ATOM 13 O GLU A 2 6.306 -0.425 0.594 1.00 0.28 O ATOM 14 CB GLU A 2 3.502 -2.300 1.093 1.00 0.42 C ATOM 15 CG GLU A 2 4.616 -3.302 1.415 1.00 0.48 C ATOM 16 CD GLU A 2 4.101 -4.721 1.173 1.00 0.60 C ATOM 17 OE1 GLU A 2 3.453 -5.254 2.059 1.00 0.72 O ATOM 18 OE2 GLU A 2 4.355 -5.243 0.102 1.00 0.78 O1- ATOM 0 H GLU A 2 2.051 -0.325 0.668 1.00 0.39 H new ATOM 0 HA GLU A 2 4.432 -0.724 2.244 1.00 0.33 H new ATOM 0 HB2 GLU A 2 2.656 -2.454 1.763 1.00 0.42 H new ATOM 0 HB3 GLU A 2 3.138 -2.460 0.078 1.00 0.42 H new ATOM 0 HG2 GLU A 2 5.488 -3.107 0.791 1.00 0.48 H new ATOM 0 HG3 GLU A 2 4.934 -3.190 2.451 1.00 0.48 H new HETATM 25 N CGU A 3 4.873 -0.699 -1.046 1.00 0.26 N HETATM 26 CA CGU A 3 5.942 -0.494 -2.072 1.00 0.24 C HETATM 27 C CGU A 3 6.789 0.729 -1.695 1.00 0.20 C HETATM 28 O CGU A 3 8.006 0.686 -1.735 1.00 0.23 O HETATM 29 CB CGU A 3 5.301 -0.271 -3.462 1.00 0.28 C HETATM 30 CG CGU A 3 6.415 -0.048 -4.497 1.00 0.23 C HETATM 31 CD1 CGU A 3 7.318 -1.288 -4.605 1.00 0.26 C HETATM 32 CD2 CGU A 3 5.841 0.230 -5.892 1.00 0.29 C HETATM 33 OE11 CGU A 3 6.936 -2.336 -4.115 1.00 0.31 O HETATM 34 OE12 CGU A 3 8.378 -1.166 -5.200 1.00 0.37 O HETATM 35 OE21 CGU A 3 6.638 0.301 -6.823 1.00 0.46 O HETATM 36 OE22 CGU A 3 4.635 0.370 -6.015 1.00 0.32 O HETATM 0 HN2 CGU A 3 4.216 -1.473 -1.142 1.00 0.26 H new HETATM 0 HG CGU A 3 6.988 0.814 -4.154 1.00 0.23 H new HETATM 0 HB3 CGU A 3 4.696 -1.134 -3.740 1.00 0.28 H new HETATM 0 HB2 CGU A 3 4.634 0.591 -3.435 1.00 0.28 H new HETATM 0 HA CGU A 3 6.577 -1.379 -2.108 1.00 0.24 H new HETATM 42 N CGU A 4 6.157 1.810 -1.328 1.00 0.21 N HETATM 43 CA CGU A 4 6.916 3.032 -0.946 1.00 0.22 C HETATM 44 C CGU A 4 7.872 2.705 0.202 1.00 0.19 C HETATM 45 O CGU A 4 9.072 2.878 0.086 1.00 0.23 O HETATM 46 CB CGU A 4 5.929 4.112 -0.510 1.00 0.26 C HETATM 47 CG CGU A 4 5.169 4.642 -1.746 1.00 0.34 C HETATM 48 CD1 CGU A 4 4.337 5.863 -1.351 1.00 0.46 C HETATM 49 CD2 CGU A 4 4.221 3.558 -2.275 1.00 0.43 C HETATM 50 OE11 CGU A 4 4.591 6.927 -1.888 1.00 0.45 O HETATM 51 OE12 CGU A 4 3.461 5.712 -0.516 1.00 0.73 O HETATM 52 OE21 CGU A 4 4.194 3.357 -3.476 1.00 0.59 O HETATM 53 OE22 CGU A 4 3.539 2.943 -1.468 1.00 0.67 O HETATM 0 HG CGU A 4 5.892 4.913 -2.516 1.00 0.34 H new HETATM 0 HB3 CGU A 4 5.225 3.705 0.216 1.00 0.26 H new HETATM 0 HB2 CGU A 4 6.459 4.928 -0.018 1.00 0.26 H new HETATM 0 HA CGU A 4 7.496 3.389 -1.797 1.00 0.22 H new ATOM 59 N LEU A 5 7.364 2.220 1.307 1.00 0.19 N ATOM 60 CA LEU A 5 8.265 1.878 2.437 1.00 0.20 C ATOM 61 C LEU A 5 9.161 0.714 2.017 1.00 0.19 C ATOM 62 O LEU A 5 10.348 0.712 2.273 1.00 0.27 O ATOM 63 CB LEU A 5 7.438 1.535 3.679 1.00 0.27 C ATOM 64 CG LEU A 5 6.743 0.185 3.540 1.00 0.36 C ATOM 65 CD1 LEU A 5 7.735 -0.931 3.859 1.00 0.44 C ATOM 66 CD2 LEU A 5 5.575 0.115 4.525 1.00 0.51 C ATOM 0 H LEU A 5 6.372 2.049 1.470 1.00 0.19 H new ATOM 0 HA LEU A 5 8.897 2.730 2.690 1.00 0.20 H new ATOM 0 HB2 LEU A 5 8.086 1.522 4.555 1.00 0.27 H new ATOM 0 HB3 LEU A 5 6.692 2.312 3.846 1.00 0.27 H new ATOM 0 HG LEU A 5 6.374 0.068 2.521 1.00 0.36 H new ATOM 0 HD11 LEU A 5 7.240 -1.897 3.760 1.00 0.44 H new ATOM 0 HD12 LEU A 5 8.574 -0.881 3.166 1.00 0.44 H new ATOM 0 HD13 LEU A 5 8.100 -0.813 4.879 1.00 0.44 H new ATOM 0 HD21 LEU A 5 5.075 -0.849 4.429 1.00 0.51 H new ATOM 0 HD22 LEU A 5 5.949 0.230 5.542 1.00 0.51 H new ATOM 0 HD23 LEU A 5 4.867 0.914 4.307 1.00 0.51 H new ATOM 78 N ALA A 6 8.605 -0.260 1.355 1.00 0.19 N ATOM 79 CA ALA A 6 9.429 -1.420 0.888 1.00 0.25 C ATOM 80 C ALA A 6 10.610 -0.887 0.066 1.00 0.24 C ATOM 81 O ALA A 6 11.756 -1.208 0.330 1.00 0.32 O ATOM 82 CB ALA A 6 8.578 -2.354 0.018 1.00 0.31 C ATOM 0 H ALA A 6 7.615 -0.308 1.114 1.00 0.19 H new ATOM 0 HA ALA A 6 9.794 -1.979 1.750 1.00 0.25 H new ATOM 0 HB1 ALA A 6 9.186 -3.194 -0.317 1.00 0.31 H new ATOM 0 HB2 ALA A 6 7.735 -2.726 0.600 1.00 0.31 H new ATOM 0 HB3 ALA A 6 8.207 -1.807 -0.849 1.00 0.31 H new HETATM 88 N CGU A 7 10.341 -0.054 -0.916 1.00 0.19 N HETATM 89 CA CGU A 7 11.447 0.520 -1.734 1.00 0.22 C HETATM 90 C CGU A 7 12.471 1.143 -0.780 1.00 0.25 C HETATM 91 O CGU A 7 13.658 0.882 -0.859 1.00 0.33 O HETATM 92 CB CGU A 7 10.883 1.609 -2.655 1.00 0.24 C HETATM 93 CG CGU A 7 10.099 0.980 -3.837 1.00 0.22 C HETATM 94 CD1 CGU A 7 9.117 2.015 -4.422 1.00 0.25 C HETATM 95 CD2 CGU A 7 11.068 0.544 -4.957 1.00 0.27 C HETATM 96 OE11 CGU A 7 8.829 2.989 -3.748 1.00 0.41 O HETATM 97 OE12 CGU A 7 8.659 1.808 -5.538 1.00 0.30 O HETATM 98 OE21 CGU A 7 10.586 0.130 -6.008 1.00 0.33 O HETATM 99 OE22 CGU A 7 12.268 0.630 -4.754 1.00 0.38 O HETATM 0 HG CGU A 7 9.557 0.112 -3.462 1.00 0.22 H new HETATM 0 HB3 CGU A 7 10.226 2.268 -2.087 1.00 0.24 H new HETATM 0 HB2 CGU A 7 11.697 2.224 -3.039 1.00 0.24 H new HETATM 0 HA CGU A 7 11.915 -0.256 -2.340 1.00 0.22 H new ATOM 105 N LYS A 8 12.004 1.946 0.140 1.00 0.23 N ATOM 106 CA LYS A 8 12.922 2.579 1.127 1.00 0.25 C ATOM 107 C LYS A 8 13.576 1.475 1.962 1.00 0.27 C ATOM 108 O LYS A 8 14.776 1.469 2.180 1.00 0.33 O ATOM 109 CB LYS A 8 12.114 3.511 2.032 1.00 0.27 C ATOM 110 CG LYS A 8 13.060 4.446 2.800 1.00 0.29 C ATOM 111 CD LYS A 8 12.968 5.867 2.225 1.00 0.34 C ATOM 112 CE LYS A 8 13.743 5.949 0.906 1.00 0.38 C ATOM 113 NZ LYS A 8 15.207 5.957 1.197 1.00 0.32 N1+ ATOM 0 H LYS A 8 11.020 2.191 0.249 1.00 0.23 H new ATOM 0 HA LYS A 8 13.693 3.156 0.617 1.00 0.25 H new ATOM 0 HB2 LYS A 8 11.416 4.097 1.434 1.00 0.27 H new ATOM 0 HB3 LYS A 8 11.519 2.925 2.733 1.00 0.27 H new ATOM 0 HG2 LYS A 8 12.798 4.454 3.858 1.00 0.29 H new ATOM 0 HG3 LYS A 8 14.084 4.081 2.728 1.00 0.29 H new ATOM 0 HD2 LYS A 8 11.924 6.135 2.060 1.00 0.34 H new ATOM 0 HD3 LYS A 8 13.372 6.584 2.939 1.00 0.34 H new ATOM 0 HE2 LYS A 8 13.491 5.101 0.269 1.00 0.38 H new ATOM 0 HE3 LYS A 8 13.463 6.851 0.361 1.00 0.38 H new ATOM 0 HZ1 LYS A 8 15.617 6.862 0.890 1.00 0.32 H new ATOM 0 HZ2 LYS A 8 15.358 5.837 2.219 1.00 0.32 H new ATOM 0 HZ3 LYS A 8 15.667 5.177 0.685 1.00 0.32 H new ATOM 127 N ALA A 9 12.789 0.536 2.418 1.00 0.26 N ATOM 128 CA ALA A 9 13.337 -0.586 3.232 1.00 0.28 C ATOM 129 C ALA A 9 14.397 -1.341 2.424 1.00 0.24 C ATOM 130 O ALA A 9 15.416 -1.756 2.952 1.00 0.24 O ATOM 131 CB ALA A 9 12.199 -1.541 3.606 1.00 0.32 C ATOM 0 H ALA A 9 11.782 0.499 2.259 1.00 0.26 H new ATOM 0 HA ALA A 9 13.794 -0.189 4.138 1.00 0.28 H new ATOM 0 HB1 ALA A 9 12.595 -2.363 4.202 1.00 0.32 H new ATOM 0 HB2 ALA A 9 11.448 -1.003 4.184 1.00 0.32 H new ATOM 0 HB3 ALA A 9 11.743 -1.937 2.698 1.00 0.32 H new HETATM 137 N CGU A 10 14.176 -1.534 1.149 1.00 0.24 N HETATM 138 CA CGU A 10 15.179 -2.264 0.342 1.00 0.23 C HETATM 139 C CGU A 10 16.349 -1.324 0.005 1.00 0.20 C HETATM 140 O CGU A 10 17.498 -1.687 0.154 1.00 0.20 O HETATM 141 CB CGU A 10 14.530 -2.810 -0.940 1.00 0.26 C HETATM 142 CG CGU A 10 15.644 -3.174 -1.921 1.00 0.25 C HETATM 143 CD1 CGU A 10 15.125 -3.277 -3.360 1.00 0.32 C HETATM 144 CD2 CGU A 10 16.287 -4.524 -1.543 1.00 0.27 C HETATM 145 OE11 CGU A 10 13.921 -3.266 -3.553 1.00 0.38 O HETATM 146 OE12 CGU A 10 15.962 -3.379 -4.253 1.00 0.35 O HETATM 147 OE21 CGU A 10 16.948 -5.101 -2.401 1.00 0.30 O HETATM 148 OE22 CGU A 10 16.122 -4.955 -0.412 1.00 0.30 O HETATM 0 HG CGU A 10 16.382 -2.374 -1.862 1.00 0.25 H new HETATM 0 HB3 CGU A 10 13.921 -3.685 -0.715 1.00 0.26 H new HETATM 0 HB2 CGU A 10 13.867 -2.064 -1.378 1.00 0.26 H new HETATM 0 HA CGU A 10 15.562 -3.109 0.915 1.00 0.23 H new ATOM 154 N PHE A 11 16.076 -0.116 -0.426 1.00 0.22 N ATOM 155 CA PHE A 11 17.189 0.828 -0.743 1.00 0.21 C ATOM 156 C PHE A 11 17.992 1.043 0.531 1.00 0.19 C ATOM 157 O PHE A 11 19.201 1.067 0.512 1.00 0.21 O ATOM 158 CB PHE A 11 16.583 2.133 -1.291 1.00 0.26 C ATOM 159 CG PHE A 11 17.326 3.378 -0.833 1.00 0.30 C ATOM 160 CD1 PHE A 11 17.956 4.195 -1.784 1.00 0.38 C ATOM 161 CD2 PHE A 11 17.338 3.752 0.521 1.00 0.33 C ATOM 162 CE1 PHE A 11 18.590 5.377 -1.383 1.00 0.47 C ATOM 163 CE2 PHE A 11 17.986 4.927 0.919 1.00 0.42 C ATOM 164 CZ PHE A 11 18.608 5.742 -0.032 1.00 0.49 C ATOM 0 H PHE A 11 15.136 0.254 -0.571 1.00 0.22 H new ATOM 0 HA PHE A 11 17.861 0.436 -1.506 1.00 0.21 H new ATOM 0 HB2 PHE A 11 16.585 2.097 -2.380 1.00 0.26 H new ATOM 0 HB3 PHE A 11 15.542 2.203 -0.976 1.00 0.26 H new ATOM 0 HD1 PHE A 11 17.952 3.912 -2.826 1.00 0.38 H new ATOM 0 HD2 PHE A 11 16.846 3.132 1.256 1.00 0.33 H new ATOM 0 HE1 PHE A 11 19.066 6.009 -2.118 1.00 0.47 H new ATOM 0 HE2 PHE A 11 18.006 5.205 1.962 1.00 0.42 H new ATOM 0 HZ PHE A 11 19.102 6.652 0.276 1.00 0.49 H new ATOM 174 N ALA A 12 17.330 1.159 1.648 1.00 0.20 N ATOM 175 CA ALA A 12 18.064 1.346 2.925 1.00 0.20 C ATOM 176 C ALA A 12 19.069 0.203 3.101 1.00 0.17 C ATOM 177 O ALA A 12 20.171 0.408 3.567 1.00 0.21 O ATOM 178 CB ALA A 12 17.070 1.346 4.089 1.00 0.24 C ATOM 0 H ALA A 12 16.314 1.132 1.730 1.00 0.20 H new ATOM 0 HA ALA A 12 18.596 2.297 2.908 1.00 0.20 H new ATOM 0 HB1 ALA A 12 17.608 1.483 5.027 1.00 0.24 H new ATOM 0 HB2 ALA A 12 16.356 2.159 3.958 1.00 0.24 H new ATOM 0 HB3 ALA A 12 16.537 0.396 4.112 1.00 0.24 H new ATOM 184 N ARG A 13 18.704 -0.999 2.727 1.00 0.17 N ATOM 185 CA ARG A 13 19.655 -2.142 2.881 1.00 0.19 C ATOM 186 C ARG A 13 20.844 -1.961 1.931 1.00 0.19 C ATOM 187 O ARG A 13 21.973 -1.797 2.364 1.00 0.24 O ATOM 188 CB ARG A 13 18.926 -3.450 2.561 1.00 0.23 C ATOM 189 CG ARG A 13 18.047 -3.847 3.751 1.00 0.27 C ATOM 190 CD ARG A 13 16.963 -4.819 3.284 1.00 0.31 C ATOM 191 NE ARG A 13 15.731 -4.051 2.939 1.00 0.28 N ATOM 192 CZ ARG A 13 14.650 -4.676 2.603 1.00 0.30 C ATOM 193 NH1 ARG A 13 13.677 -4.772 3.446 1.00 0.40 N1+ ATOM 194 NH2 ARG A 13 14.540 -5.196 1.426 1.00 0.31 N ATOM 0 H ARG A 13 17.797 -1.236 2.325 1.00 0.17 H new ATOM 0 HA ARG A 13 20.025 -2.173 3.906 1.00 0.19 H new ATOM 0 HB2 ARG A 13 18.314 -3.329 1.667 1.00 0.23 H new ATOM 0 HB3 ARG A 13 19.648 -4.239 2.349 1.00 0.23 H new ATOM 0 HG2 ARG A 13 18.656 -4.310 4.527 1.00 0.27 H new ATOM 0 HG3 ARG A 13 17.590 -2.960 4.191 1.00 0.27 H new ATOM 0 HD2 ARG A 13 17.310 -5.381 2.417 1.00 0.31 H new ATOM 0 HD3 ARG A 13 16.746 -5.545 4.068 1.00 0.31 H new ATOM 0 HE ARG A 13 15.742 -3.031 2.968 1.00 0.28 H new ATOM 0 HH11 ARG A 13 13.763 -4.356 4.373 1.00 0.40 H new ATOM 0 HH12 ARG A 13 12.823 -5.264 3.185 1.00 0.40 H new ATOM 0 HH21 ARG A 13 15.307 -5.114 0.759 1.00 0.31 H new ATOM 0 HH22 ARG A 13 13.686 -5.688 1.164 1.00 0.31 H new HETATM 208 N CGU A 14 20.608 -1.980 0.645 1.00 0.17 N HETATM 209 CA CGU A 14 21.726 -1.798 -0.315 1.00 0.20 C HETATM 210 C CGU A 14 22.424 -0.473 -0.018 1.00 0.21 C HETATM 211 O CGU A 14 23.628 -0.365 -0.105 1.00 0.27 O HETATM 212 CB CGU A 14 21.177 -1.803 -1.745 1.00 0.19 C HETATM 213 CG CGU A 14 20.681 -3.212 -2.087 1.00 0.23 C HETATM 214 CD1 CGU A 14 19.220 -3.324 -1.667 1.00 0.23 C HETATM 215 CD2 CGU A 14 20.778 -3.479 -3.602 1.00 0.27 C HETATM 216 OE11 CGU A 14 18.957 -3.939 -0.651 1.00 0.24 O HETATM 217 OE12 CGU A 14 18.390 -2.791 -2.380 1.00 0.28 O HETATM 218 OE21 CGU A 14 19.829 -4.030 -4.158 1.00 0.32 O HETATM 219 OE22 CGU A 14 21.791 -3.138 -4.181 1.00 0.36 O HETATM 0 HG CGU A 14 21.300 -3.940 -1.563 1.00 0.23 H new HETATM 0 HB3 CGU A 14 20.362 -1.085 -1.837 1.00 0.19 H new HETATM 0 HB2 CGU A 14 21.953 -1.497 -2.447 1.00 0.19 H new HETATM 0 HA CGU A 14 22.444 -2.612 -0.214 1.00 0.20 H new ATOM 225 N LEU A 15 21.679 0.532 0.356 1.00 0.20 N ATOM 226 CA LEU A 15 22.301 1.843 0.677 1.00 0.25 C ATOM 227 C LEU A 15 23.079 1.708 1.987 1.00 0.26 C ATOM 228 O LEU A 15 24.221 2.122 2.083 1.00 0.31 O ATOM 229 CB LEU A 15 21.207 2.898 0.802 1.00 0.27 C ATOM 230 CG LEU A 15 20.633 3.243 -0.580 1.00 0.30 C ATOM 231 CD1 LEU A 15 21.275 4.519 -1.103 1.00 0.40 C ATOM 232 CD2 LEU A 15 20.861 2.120 -1.606 1.00 0.28 C ATOM 0 H LEU A 15 20.664 0.499 0.452 1.00 0.20 H new ATOM 0 HA LEU A 15 22.987 2.148 -0.113 1.00 0.25 H new ATOM 0 HB2 LEU A 15 20.412 2.531 1.451 1.00 0.27 H new ATOM 0 HB3 LEU A 15 21.611 3.796 1.269 1.00 0.27 H new ATOM 0 HG LEU A 15 19.558 3.375 -0.454 1.00 0.30 H new ATOM 0 HD11 LEU A 15 20.863 4.758 -2.084 1.00 0.40 H new ATOM 0 HD12 LEU A 15 21.070 5.338 -0.414 1.00 0.40 H new ATOM 0 HD13 LEU A 15 22.352 4.376 -1.187 1.00 0.40 H new ATOM 0 HD21 LEU A 15 20.437 2.413 -2.566 1.00 0.28 H new ATOM 0 HD22 LEU A 15 21.930 1.943 -1.720 1.00 0.28 H new ATOM 0 HD23 LEU A 15 20.377 1.207 -1.259 1.00 0.28 H new ATOM 244 N ALA A 16 22.485 1.102 2.988 1.00 0.27 N ATOM 245 CA ALA A 16 23.212 0.913 4.276 1.00 0.30 C ATOM 246 C ALA A 16 24.508 0.151 3.989 1.00 0.27 C ATOM 247 O ALA A 16 25.552 0.463 4.526 1.00 0.35 O ATOM 248 CB ALA A 16 22.344 0.115 5.255 1.00 0.38 C ATOM 0 H ALA A 16 21.534 0.733 2.966 1.00 0.27 H new ATOM 0 HA ALA A 16 23.437 1.881 4.724 1.00 0.30 H new ATOM 0 HB1 ALA A 16 22.883 -0.019 6.193 1.00 0.38 H new ATOM 0 HB2 ALA A 16 21.416 0.656 5.443 1.00 0.38 H new ATOM 0 HB3 ALA A 16 22.115 -0.861 4.826 1.00 0.38 H new ATOM 254 N ASN A 17 24.458 -0.828 3.118 1.00 0.29 N ATOM 255 CA ASN A 17 25.710 -1.574 2.781 1.00 0.40 C ATOM 256 C ASN A 17 26.508 -0.737 1.778 1.00 0.39 C ATOM 257 O ASN A 17 27.722 -0.703 1.819 1.00 0.48 O ATOM 258 CB ASN A 17 25.388 -2.955 2.180 1.00 0.53 C ATOM 259 CG ASN A 17 26.676 -3.782 2.056 1.00 0.39 C ATOM 260 OD1 ASN A 17 27.830 -3.186 1.953 1.00 0.64 O flip ATOM 261 ND2 ASN A 17 26.628 -4.992 2.050 1.00 0.63 N flip ATOM 0 H ASN A 17 23.617 -1.139 2.632 1.00 0.29 H new ATOM 0 HA ASN A 17 26.291 -1.739 3.689 1.00 0.40 H new ATOM 0 HB2 ASN A 17 24.669 -3.478 2.811 1.00 0.53 H new ATOM 0 HB3 ASN A 17 24.925 -2.836 1.200 1.00 0.53 H new ATOM 0 HD21 ASN A 17 25.729 -5.467 2.130 1.00 0.63 H new ATOM 0 HD22 ASN A 17 27.487 -5.536 1.965 1.00 0.63 H new ATOM 268 N TYR A 18 25.836 -0.056 0.883 1.00 0.36 N ATOM 269 CA TYR A 18 26.559 0.795 -0.108 1.00 0.42 C ATOM 270 C TYR A 18 27.245 1.953 0.631 1.00 0.50 C ATOM 271 O TYR A 18 28.395 2.249 0.390 1.00 0.63 O ATOM 272 CB TYR A 18 25.560 1.361 -1.125 1.00 0.40 C ATOM 273 CG TYR A 18 26.287 2.257 -2.105 1.00 0.37 C ATOM 274 CD1 TYR A 18 26.436 3.621 -1.828 1.00 0.61 C ATOM 275 CD2 TYR A 18 26.814 1.723 -3.287 1.00 0.51 C ATOM 276 CE1 TYR A 18 27.114 4.450 -2.731 1.00 0.70 C ATOM 277 CE2 TYR A 18 27.491 2.554 -4.190 1.00 0.58 C ATOM 278 CZ TYR A 18 27.639 3.916 -3.911 1.00 0.59 C ATOM 279 OH TYR A 18 28.311 4.731 -4.796 1.00 0.75 O ATOM 0 H TYR A 18 24.820 -0.053 0.797 1.00 0.36 H new ATOM 0 HA TYR A 18 27.305 0.196 -0.630 1.00 0.42 H new ATOM 0 HB2 TYR A 18 25.067 0.548 -1.657 1.00 0.40 H new ATOM 0 HB3 TYR A 18 24.781 1.924 -0.611 1.00 0.40 H new ATOM 0 HD1 TYR A 18 26.028 4.035 -0.918 1.00 0.61 H new ATOM 0 HD2 TYR A 18 26.699 0.671 -3.503 1.00 0.51 H new ATOM 0 HE1 TYR A 18 27.231 5.502 -2.515 1.00 0.70 H new ATOM 0 HE2 TYR A 18 27.898 2.142 -5.101 1.00 0.58 H new ATOM 0 HH TYR A 18 28.612 4.202 -5.564 1.00 0.75 H new HETATM 289 N NH2 A 19 26.580 2.628 1.525 1.00 0.48 N TER 292 NH2 A 19