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+ -166:sc= 0.94 (180deg=0.454) USER MOD Single : A 8 LYS NZ :NH3+ 149:sc= 0.901! (180deg=-2.49!) USER MOD Single : A 17 ASN : amide:sc= -2.82! K(o=-2.8!,f=-1.6) USER MOD Single : A 18 TYR OH : rot -130:sc= 0.997 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.678 3.395 0.521 1.00 0.66 N ATOM 2 CA GLY A 1 1.535 1.949 0.167 1.00 0.58 C ATOM 3 C GLY A 1 2.782 1.187 0.630 1.00 0.45 C ATOM 4 O GLY A 1 3.795 1.782 0.928 1.00 0.51 O ATOM 0 H1 GLY A 1 0.756 3.868 0.429 1.00 0.66 H new ATOM 0 H2 GLY A 1 2.015 3.481 1.501 1.00 0.66 H new ATOM 0 H3 GLY A 1 2.362 3.844 -0.121 1.00 0.66 H new ATOM 0 HA2 GLY A 1 0.645 1.534 0.640 1.00 0.58 H new ATOM 0 HA3 GLY A 1 1.406 1.838 -0.910 1.00 0.58 H new ATOM 10 N GLU A 2 2.715 -0.118 0.699 1.00 0.39 N ATOM 11 CA GLU A 2 3.903 -0.912 1.152 1.00 0.33 C ATOM 12 C GLU A 2 5.104 -0.636 0.235 1.00 0.26 C ATOM 13 O GLU A 2 6.183 -0.306 0.693 1.00 0.28 O ATOM 14 CB GLU A 2 3.553 -2.405 1.115 1.00 0.42 C ATOM 15 CG GLU A 2 4.808 -3.249 1.398 1.00 0.48 C ATOM 16 CD GLU A 2 5.536 -2.716 2.637 1.00 0.60 C ATOM 17 OE1 GLU A 2 4.906 -2.621 3.678 1.00 0.72 O ATOM 18 OE2 GLU A 2 6.712 -2.414 2.521 1.00 0.78 O1- ATOM 0 H GLU A 2 1.891 -0.670 0.462 1.00 0.39 H new ATOM 0 HA GLU A 2 4.166 -0.621 2.169 1.00 0.33 H new ATOM 0 HB2 GLU A 2 2.783 -2.625 1.855 1.00 0.42 H new ATOM 0 HB3 GLU A 2 3.142 -2.666 0.140 1.00 0.42 H new ATOM 0 HG2 GLU A 2 4.527 -4.291 1.552 1.00 0.48 H new ATOM 0 HG3 GLU A 2 5.475 -3.223 0.536 1.00 0.48 H new HETATM 25 N CGU A 3 4.924 -0.770 -1.056 1.00 0.26 N HETATM 26 CA CGU A 3 6.051 -0.518 -2.008 1.00 0.24 C HETATM 27 C CGU A 3 6.764 0.788 -1.630 1.00 0.20 C HETATM 28 O CGU A 3 7.975 0.886 -1.713 1.00 0.23 O HETATM 29 CB CGU A 3 5.498 -0.405 -3.449 1.00 0.28 C HETATM 30 CG CGU A 3 6.660 -0.129 -4.419 1.00 0.23 C HETATM 31 CD1 CGU A 3 7.639 -1.315 -4.457 1.00 0.26 C HETATM 32 CD2 CGU A 3 6.150 0.101 -5.848 1.00 0.29 C HETATM 33 OE11 CGU A 3 8.693 -1.157 -5.057 1.00 0.31 O HETATM 34 OE12 CGU A 3 7.323 -2.355 -3.908 1.00 0.37 O HETATM 35 OE21 CGU A 3 4.947 0.134 -6.045 1.00 0.46 O HETATM 36 OE22 CGU A 3 6.992 0.245 -6.729 1.00 0.32 O HETATM 0 HN2 CGU A 3 4.342 -1.601 -1.163 1.00 0.26 H new HETATM 0 HG CGU A 3 7.164 0.766 -4.055 1.00 0.23 H new HETATM 0 HB3 CGU A 3 4.987 -1.327 -3.728 1.00 0.28 H new HETATM 0 HB2 CGU A 3 4.762 0.397 -3.507 1.00 0.28 H new HETATM 0 HA CGU A 3 6.759 -1.345 -1.955 1.00 0.24 H new HETATM 42 N CGU A 4 6.028 1.780 -1.203 1.00 0.21 N HETATM 43 CA CGU A 4 6.662 3.070 -0.807 1.00 0.22 C HETATM 44 C CGU A 4 7.612 2.814 0.362 1.00 0.19 C HETATM 45 O CGU A 4 8.681 3.397 0.449 1.00 0.23 O HETATM 46 CB CGU A 4 5.573 4.059 -0.382 1.00 0.26 C HETATM 47 CG CGU A 4 5.068 4.827 -1.611 1.00 0.34 C HETATM 48 CD1 CGU A 4 6.120 5.856 -2.061 1.00 0.46 C HETATM 49 CD2 CGU A 4 3.762 5.552 -1.255 1.00 0.43 C HETATM 50 OE11 CGU A 4 6.125 6.191 -3.233 1.00 0.45 O HETATM 51 OE12 CGU A 4 6.906 6.288 -1.227 1.00 0.73 O HETATM 52 OE21 CGU A 4 2.751 4.875 -1.129 1.00 0.59 O HETATM 53 OE22 CGU A 4 3.792 6.763 -1.110 1.00 0.67 O HETATM 0 HG CGU A 4 4.890 4.123 -2.424 1.00 0.34 H new HETATM 0 HB3 CGU A 4 4.748 3.526 0.091 1.00 0.26 H new HETATM 0 HB2 CGU A 4 5.968 4.755 0.358 1.00 0.26 H new HETATM 0 HA CGU A 4 7.218 3.488 -1.646 1.00 0.22 H new ATOM 59 N LEU A 5 7.234 1.927 1.246 1.00 0.19 N ATOM 60 CA LEU A 5 8.100 1.589 2.403 1.00 0.20 C ATOM 61 C LEU A 5 9.115 0.543 1.950 1.00 0.19 C ATOM 62 O LEU A 5 10.299 0.663 2.200 1.00 0.27 O ATOM 63 CB LEU A 5 7.239 1.014 3.530 1.00 0.27 C ATOM 64 CG LEU A 5 6.461 2.141 4.220 1.00 0.36 C ATOM 65 CD1 LEU A 5 5.151 2.406 3.476 1.00 0.44 C ATOM 66 CD2 LEU A 5 6.147 1.732 5.660 1.00 0.51 C ATOM 0 H LEU A 5 6.350 1.419 1.210 1.00 0.19 H new ATOM 0 HA LEU A 5 8.614 2.479 2.766 1.00 0.20 H new ATOM 0 HB2 LEU A 5 6.546 0.275 3.129 1.00 0.27 H new ATOM 0 HB3 LEU A 5 7.870 0.499 4.255 1.00 0.27 H new ATOM 0 HG LEU A 5 7.067 3.047 4.214 1.00 0.36 H new ATOM 0 HD11 LEU A 5 4.606 3.208 3.974 1.00 0.44 H new ATOM 0 HD12 LEU A 5 5.369 2.698 2.449 1.00 0.44 H new ATOM 0 HD13 LEU A 5 4.544 1.501 3.475 1.00 0.44 H new ATOM 0 HD21 LEU A 5 5.594 2.531 6.153 1.00 0.51 H new ATOM 0 HD22 LEU A 5 5.546 0.823 5.657 1.00 0.51 H new ATOM 0 HD23 LEU A 5 7.078 1.550 6.198 1.00 0.51 H new ATOM 78 N ALA A 6 8.656 -0.479 1.271 1.00 0.19 N ATOM 79 CA ALA A 6 9.586 -1.537 0.783 1.00 0.25 C ATOM 80 C ALA A 6 10.775 -0.872 0.074 1.00 0.24 C ATOM 81 O ALA A 6 11.925 -1.183 0.336 1.00 0.32 O ATOM 82 CB ALA A 6 8.845 -2.456 -0.193 1.00 0.31 C ATOM 0 H ALA A 6 7.674 -0.624 1.034 1.00 0.19 H new ATOM 0 HA ALA A 6 9.949 -2.128 1.624 1.00 0.25 H new ATOM 0 HB1 ALA A 6 9.524 -3.230 -0.551 1.00 0.31 H new ATOM 0 HB2 ALA A 6 8.000 -2.921 0.315 1.00 0.31 H new ATOM 0 HB3 ALA A 6 8.483 -1.872 -1.039 1.00 0.31 H new HETATM 88 N CGU A 7 10.504 0.059 -0.808 1.00 0.19 N HETATM 89 CA CGU A 7 11.605 0.765 -1.523 1.00 0.22 C HETATM 90 C CGU A 7 12.509 1.452 -0.494 1.00 0.25 C HETATM 91 O CGU A 7 13.715 1.290 -0.500 1.00 0.33 O HETATM 92 CB CGU A 7 10.999 1.827 -2.450 1.00 0.24 C HETATM 93 CG CGU A 7 10.283 1.150 -3.645 1.00 0.22 C HETATM 94 CD1 CGU A 7 9.250 2.114 -4.258 1.00 0.25 C HETATM 95 CD2 CGU A 7 11.304 0.777 -4.739 1.00 0.27 C HETATM 96 OE11 CGU A 7 8.800 1.842 -5.364 1.00 0.41 O HETATM 97 OE12 CGU A 7 8.919 3.099 -3.619 1.00 0.30 O HETATM 98 OE21 CGU A 7 10.880 0.270 -5.772 1.00 0.33 O HETATM 99 OE22 CGU A 7 12.484 1.005 -4.537 1.00 0.38 O HETATM 0 HG CGU A 7 9.787 0.252 -3.278 1.00 0.22 H new HETATM 0 HB3 CGU A 7 10.292 2.443 -1.895 1.00 0.24 H new HETATM 0 HB2 CGU A 7 11.783 2.491 -2.815 1.00 0.24 H new HETATM 0 HA CGU A 7 12.186 0.052 -2.108 1.00 0.22 H new ATOM 105 N LYS A 8 11.926 2.215 0.394 1.00 0.23 N ATOM 106 CA LYS A 8 12.729 2.919 1.440 1.00 0.25 C ATOM 107 C LYS A 8 13.404 1.889 2.349 1.00 0.27 C ATOM 108 O LYS A 8 14.556 2.027 2.714 1.00 0.33 O ATOM 109 CB LYS A 8 11.803 3.811 2.269 1.00 0.27 C ATOM 110 CG LYS A 8 11.284 4.956 1.393 1.00 0.29 C ATOM 111 CD LYS A 8 10.054 5.593 2.048 1.00 0.34 C ATOM 112 CE LYS A 8 9.340 6.495 1.038 1.00 0.38 C ATOM 113 NZ LYS A 8 8.986 5.691 -0.170 1.00 0.32 N1+ ATOM 0 H LYS A 8 10.921 2.382 0.440 1.00 0.23 H new ATOM 0 HA LYS A 8 13.495 3.531 0.964 1.00 0.25 H new ATOM 0 HB2 LYS A 8 10.968 3.227 2.656 1.00 0.27 H new ATOM 0 HB3 LYS A 8 12.339 4.211 3.130 1.00 0.27 H new ATOM 0 HG2 LYS A 8 12.064 5.705 1.257 1.00 0.29 H new ATOM 0 HG3 LYS A 8 11.027 4.581 0.402 1.00 0.29 H new ATOM 0 HD2 LYS A 8 9.375 4.817 2.400 1.00 0.34 H new ATOM 0 HD3 LYS A 8 10.354 6.174 2.920 1.00 0.34 H new ATOM 0 HE2 LYS A 8 8.441 6.920 1.484 1.00 0.38 H new ATOM 0 HE3 LYS A 8 9.983 7.330 0.759 1.00 0.38 H new ATOM 0 HZ1 LYS A 8 8.114 6.067 -0.594 1.00 0.32 H new ATOM 0 HZ2 LYS A 8 9.759 5.747 -0.863 1.00 0.32 H new ATOM 0 HZ3 LYS A 8 8.838 4.699 0.104 1.00 0.32 H new ATOM 127 N ALA A 9 12.694 0.858 2.716 1.00 0.26 N ATOM 128 CA ALA A 9 13.286 -0.184 3.602 1.00 0.28 C ATOM 129 C ALA A 9 14.379 -0.958 2.853 1.00 0.24 C ATOM 130 O ALA A 9 15.367 -1.376 3.433 1.00 0.24 O ATOM 131 CB ALA A 9 12.182 -1.155 4.038 1.00 0.32 C ATOM 0 H ALA A 9 11.726 0.692 2.440 1.00 0.26 H new ATOM 0 HA ALA A 9 13.729 0.295 4.475 1.00 0.28 H new ATOM 0 HB1 ALA A 9 12.607 -1.921 4.687 1.00 0.32 H new ATOM 0 HB2 ALA A 9 11.410 -0.608 4.579 1.00 0.32 H new ATOM 0 HB3 ALA A 9 11.744 -1.627 3.158 1.00 0.32 H new HETATM 137 N CGU A 10 14.214 -1.166 1.574 1.00 0.24 N HETATM 138 CA CGU A 10 15.229 -1.924 0.812 1.00 0.23 C HETATM 139 C CGU A 10 16.385 -1.001 0.391 1.00 0.20 C HETATM 140 O CGU A 10 17.536 -1.398 0.417 1.00 0.20 O HETATM 141 CB CGU A 10 14.554 -2.541 -0.411 1.00 0.26 C HETATM 142 CG CGU A 10 15.624 -3.112 -1.333 1.00 0.25 C HETATM 143 CD1 CGU A 10 15.003 -3.538 -2.674 1.00 0.32 C HETATM 144 CD2 CGU A 10 16.294 -4.341 -0.688 1.00 0.27 C HETATM 145 OE11 CGU A 10 13.983 -2.981 -3.044 1.00 0.38 O HETATM 146 OE12 CGU A 10 15.568 -4.419 -3.314 1.00 0.35 O HETATM 147 OE21 CGU A 10 15.816 -4.804 0.334 1.00 0.30 O HETATM 148 OE22 CGU A 10 17.278 -4.805 -1.243 1.00 0.30 O HETATM 0 HG CGU A 10 16.370 -2.335 -1.502 1.00 0.25 H new HETATM 0 HB3 CGU A 10 13.864 -3.327 -0.104 1.00 0.26 H new HETATM 0 HB2 CGU A 10 13.967 -1.788 -0.937 1.00 0.26 H new HETATM 0 HA CGU A 10 15.649 -2.714 1.435 1.00 0.23 H new ATOM 154 N PHE A 11 16.102 0.227 0.023 1.00 0.22 N ATOM 155 CA PHE A 11 17.205 1.157 -0.369 1.00 0.21 C ATOM 156 C PHE A 11 18.192 1.214 0.790 1.00 0.19 C ATOM 157 O PHE A 11 19.392 1.157 0.606 1.00 0.21 O ATOM 158 CB PHE A 11 16.611 2.535 -0.699 1.00 0.26 C ATOM 159 CG PHE A 11 17.346 3.661 -0.002 1.00 0.30 C ATOM 160 CD1 PHE A 11 18.114 4.563 -0.749 1.00 0.38 C ATOM 161 CD2 PHE A 11 17.214 3.837 1.379 1.00 0.33 C ATOM 162 CE1 PHE A 11 18.747 5.637 -0.110 1.00 0.47 C ATOM 163 CE2 PHE A 11 17.856 4.902 2.018 1.00 0.42 C ATOM 164 CZ PHE A 11 18.619 5.806 1.273 1.00 0.49 C ATOM 0 H PHE A 11 15.162 0.621 -0.022 1.00 0.22 H new ATOM 0 HA PHE A 11 17.730 0.813 -1.260 1.00 0.21 H new ATOM 0 HB2 PHE A 11 16.646 2.694 -1.777 1.00 0.26 H new ATOM 0 HB3 PHE A 11 15.561 2.555 -0.407 1.00 0.26 H new ATOM 0 HD1 PHE A 11 18.218 4.431 -1.816 1.00 0.38 H new ATOM 0 HD2 PHE A 11 16.614 3.148 1.954 1.00 0.33 H new ATOM 0 HE1 PHE A 11 19.335 6.336 -0.686 1.00 0.47 H new ATOM 0 HE2 PHE A 11 17.763 5.026 3.087 1.00 0.42 H new ATOM 0 HZ PHE A 11 19.109 6.634 1.764 1.00 0.49 H new ATOM 174 N ALA A 12 17.688 1.273 1.991 1.00 0.20 N ATOM 175 CA ALA A 12 18.582 1.290 3.174 1.00 0.20 C ATOM 176 C ALA A 12 19.404 0.004 3.172 1.00 0.17 C ATOM 177 O ALA A 12 20.596 0.015 3.399 1.00 0.21 O ATOM 178 CB ALA A 12 17.733 1.365 4.446 1.00 0.24 C ATOM 0 H ALA A 12 16.691 1.310 2.201 1.00 0.20 H new ATOM 0 HA ALA A 12 19.246 2.154 3.140 1.00 0.20 H new ATOM 0 HB1 ALA A 12 18.386 1.378 5.319 1.00 0.24 H new ATOM 0 HB2 ALA A 12 17.132 2.274 4.429 1.00 0.24 H new ATOM 0 HB3 ALA A 12 17.076 0.497 4.497 1.00 0.24 H new ATOM 184 N ARG A 13 18.773 -1.107 2.895 1.00 0.17 N ATOM 185 CA ARG A 13 19.513 -2.399 2.866 1.00 0.19 C ATOM 186 C ARG A 13 20.575 -2.368 1.761 1.00 0.19 C ATOM 187 O ARG A 13 21.707 -2.755 1.971 1.00 0.24 O ATOM 188 CB ARG A 13 18.524 -3.540 2.601 1.00 0.23 C ATOM 189 CG ARG A 13 17.904 -4.001 3.926 1.00 0.27 C ATOM 190 CD ARG A 13 16.473 -4.493 3.686 1.00 0.31 C ATOM 191 NE ARG A 13 16.463 -5.491 2.575 1.00 0.28 N ATOM 192 CZ ARG A 13 16.892 -6.696 2.774 1.00 0.30 C ATOM 193 NH1 ARG A 13 18.145 -6.966 2.633 1.00 0.40 N1+ ATOM 194 NH2 ARG A 13 16.063 -7.625 3.109 1.00 0.31 N ATOM 0 H ARG A 13 17.776 -1.173 2.688 1.00 0.17 H new ATOM 0 HA ARG A 13 20.006 -2.557 3.825 1.00 0.19 H new ATOM 0 HB2 ARG A 13 17.742 -3.206 1.919 1.00 0.23 H new ATOM 0 HB3 ARG A 13 19.035 -4.373 2.118 1.00 0.23 H new ATOM 0 HG2 ARG A 13 18.505 -4.800 4.361 1.00 0.27 H new ATOM 0 HG3 ARG A 13 17.900 -3.179 4.642 1.00 0.27 H new ATOM 0 HD2 ARG A 13 16.076 -4.943 4.596 1.00 0.31 H new ATOM 0 HD3 ARG A 13 15.826 -3.652 3.438 1.00 0.31 H new ATOM 0 HE ARG A 13 16.116 -5.222 1.654 1.00 0.28 H new ATOM 0 HH11 ARG A 13 18.798 -6.230 2.365 1.00 0.40 H new ATOM 0 HH12 ARG A 13 18.483 -7.916 2.790 1.00 0.40 H new ATOM 0 HH21 ARG A 13 15.072 -7.410 3.217 1.00 0.31 H new ATOM 0 HH22 ARG A 13 16.398 -8.575 3.266 1.00 0.31 H new HETATM 208 N CGU A 14 20.222 -1.917 0.586 1.00 0.17 N HETATM 209 CA CGU A 14 21.216 -1.876 -0.522 1.00 0.20 C HETATM 210 C CGU A 14 22.197 -0.713 -0.316 1.00 0.21 C HETATM 211 O CGU A 14 23.389 -0.870 -0.487 1.00 0.27 O HETATM 212 CB CGU A 14 20.483 -1.711 -1.862 1.00 0.19 C HETATM 213 CG CGU A 14 19.447 -2.839 -2.035 1.00 0.23 C HETATM 214 CD1 CGU A 14 18.345 -2.372 -3.006 1.00 0.23 C HETATM 215 CD2 CGU A 14 20.122 -4.111 -2.598 1.00 0.27 C HETATM 216 OE11 CGU A 14 17.930 -3.162 -3.841 1.00 0.24 O HETATM 217 OE12 CGU A 14 17.922 -1.237 -2.887 1.00 0.28 O HETATM 218 OE21 CGU A 14 19.410 -5.076 -2.847 1.00 0.32 O HETATM 219 OE22 CGU A 14 21.327 -4.105 -2.767 1.00 0.36 O HETATM 0 HG CGU A 14 19.013 -3.073 -1.063 1.00 0.23 H new HETATM 0 HB3 CGU A 14 19.987 -0.741 -1.898 1.00 0.19 H new HETATM 0 HB2 CGU A 14 21.199 -1.734 -2.683 1.00 0.19 H new HETATM 0 HA CGU A 14 21.780 -2.809 -0.529 1.00 0.20 H new ATOM 225 N LEU A 15 21.720 0.453 0.044 1.00 0.20 N ATOM 226 CA LEU A 15 22.640 1.599 0.233 1.00 0.25 C ATOM 227 C LEU A 15 23.458 1.421 1.517 1.00 0.26 C ATOM 228 O LEU A 15 24.635 1.734 1.552 1.00 0.31 O ATOM 229 CB LEU A 15 21.808 2.892 0.251 1.00 0.27 C ATOM 230 CG LEU A 15 21.540 3.333 -1.196 1.00 0.30 C ATOM 231 CD1 LEU A 15 20.366 2.541 -1.774 1.00 0.40 C ATOM 232 CD2 LEU A 15 21.208 4.821 -1.221 1.00 0.28 C ATOM 0 H LEU A 15 20.734 0.653 0.213 1.00 0.20 H new ATOM 0 HA LEU A 15 23.355 1.654 -0.588 1.00 0.25 H new ATOM 0 HB2 LEU A 15 20.867 2.727 0.775 1.00 0.27 H new ATOM 0 HB3 LEU A 15 22.340 3.675 0.791 1.00 0.27 H new ATOM 0 HG LEU A 15 22.430 3.145 -1.797 1.00 0.30 H new ATOM 0 HD11 LEU A 15 20.182 2.860 -2.800 1.00 0.40 H new ATOM 0 HD12 LEU A 15 20.603 1.477 -1.761 1.00 0.40 H new ATOM 0 HD13 LEU A 15 19.475 2.721 -1.173 1.00 0.40 H new ATOM 0 HD21 LEU A 15 21.018 5.134 -2.248 1.00 0.28 H new ATOM 0 HD22 LEU A 15 20.321 5.006 -0.615 1.00 0.28 H new ATOM 0 HD23 LEU A 15 22.047 5.388 -0.818 1.00 0.28 H new ATOM 244 N ALA A 16 22.876 0.890 2.562 1.00 0.27 N ATOM 245 CA ALA A 16 23.673 0.675 3.808 1.00 0.30 C ATOM 246 C ALA A 16 24.653 -0.478 3.564 1.00 0.27 C ATOM 247 O ALA A 16 25.707 -0.554 4.166 1.00 0.35 O ATOM 248 CB ALA A 16 22.742 0.326 4.972 1.00 0.38 C ATOM 0 H ALA A 16 21.899 0.600 2.608 1.00 0.27 H new ATOM 0 HA ALA A 16 24.219 1.584 4.061 1.00 0.30 H new ATOM 0 HB1 ALA A 16 23.332 0.171 5.876 1.00 0.38 H new ATOM 0 HB2 ALA A 16 22.039 1.143 5.133 1.00 0.38 H new ATOM 0 HB3 ALA A 16 22.192 -0.585 4.737 1.00 0.38 H new ATOM 254 N ASN A 17 24.309 -1.369 2.669 1.00 0.29 N ATOM 255 CA ASN A 17 25.213 -2.520 2.359 1.00 0.40 C ATOM 256 C ASN A 17 26.269 -2.068 1.342 1.00 0.39 C ATOM 257 O ASN A 17 27.408 -2.487 1.403 1.00 0.48 O ATOM 258 CB ASN A 17 24.384 -3.690 1.793 1.00 0.53 C ATOM 259 CG ASN A 17 25.271 -4.912 1.521 1.00 0.39 C ATOM 260 OD1 ASN A 17 24.768 -5.996 1.318 1.00 0.64 O ATOM 261 ND2 ASN A 17 26.566 -4.793 1.497 1.00 0.63 N ATOM 0 H ASN A 17 23.439 -1.349 2.138 1.00 0.29 H new ATOM 0 HA ASN A 17 25.714 -2.857 3.267 1.00 0.40 H new ATOM 0 HB2 ASN A 17 23.597 -3.957 2.498 1.00 0.53 H new ATOM 0 HB3 ASN A 17 23.893 -3.380 0.870 1.00 0.53 H new ATOM 0 HD21 ASN A 17 27.150 -5.608 1.308 1.00 0.63 H new ATOM 0 HD22 ASN A 17 26.998 -3.885 1.667 1.00 0.63 H new ATOM 268 N TYR A 18 25.907 -1.221 0.411 1.00 0.36 N ATOM 269 CA TYR A 18 26.899 -0.745 -0.598 1.00 0.42 C ATOM 270 C TYR A 18 27.922 0.181 0.077 1.00 0.50 C ATOM 271 O TYR A 18 29.111 0.034 -0.108 1.00 0.63 O ATOM 272 CB TYR A 18 26.165 0.022 -1.703 1.00 0.40 C ATOM 273 CG TYR A 18 25.249 -0.902 -2.488 1.00 0.37 C ATOM 274 CD1 TYR A 18 24.390 -0.361 -3.455 1.00 0.61 C ATOM 275 CD2 TYR A 18 25.247 -2.287 -2.253 1.00 0.51 C ATOM 276 CE1 TYR A 18 23.534 -1.198 -4.181 1.00 0.70 C ATOM 277 CE2 TYR A 18 24.390 -3.119 -2.984 1.00 0.58 C ATOM 278 CZ TYR A 18 23.535 -2.574 -3.944 1.00 0.59 C ATOM 279 OH TYR A 18 22.684 -3.394 -4.651 1.00 0.75 O ATOM 0 H TYR A 18 24.967 -0.839 0.307 1.00 0.36 H new ATOM 0 HA TYR A 18 27.420 -1.601 -1.028 1.00 0.42 H new ATOM 0 HB2 TYR A 18 25.582 0.831 -1.264 1.00 0.40 H new ATOM 0 HB3 TYR A 18 26.890 0.480 -2.376 1.00 0.40 H new ATOM 0 HD1 TYR A 18 24.389 0.703 -3.640 1.00 0.61 H new ATOM 0 HD2 TYR A 18 25.906 -2.710 -1.509 1.00 0.51 H new ATOM 0 HE1 TYR A 18 22.873 -0.779 -4.925 1.00 0.70 H new ATOM 0 HE2 TYR A 18 24.390 -4.184 -2.805 1.00 0.58 H new ATOM 0 HH TYR A 18 22.195 -3.972 -4.029 1.00 0.75 H new HETATM 289 N NH2 A 19 27.511 1.141 0.859 1.00 0.48 N TER 292 NH2 A 19