USER MOD reduce.3.24.130724 H: found=0, std=0, add=128, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 135 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 11 CGUHE22 : A 11 CGUOE22 : A 11 CGU CD2 :(short bond) USER MOD NoAdj-H: A 11 CGUHE12 : A 11 CGUOE12 : A 11 CGU CD1 :(short bond) USER MOD NoAdj-H: A 11 CGU HN2 : A 11 CGU N : A 10 ALA C :(H bumps) USER MOD NoAdj-H: A 11 CGU H : A 11 CGU N : A 10 ALA C :(H bumps) USER MOD NoAdj-H: A 15 CGUHE22 : A 15 CGUOE22 : A 15 CGU CD2 :(short bond) USER MOD NoAdj-H: A 15 CGUHE12 : A 15 CGUOE12 : A 15 CGU CD1 :(short bond) USER MOD NoAdj-H: A 15 CGU HN2 : A 15 CGU N : A 14 ARG C :(H bumps) USER MOD NoAdj-H: A 15 CGU H : A 15 CGU N : A 14 ARG C :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 158:sc= -0.0984 (180deg=-0.703) USER MOD Single : A 18 ASN : amide:sc= -9.75! C(o=-9.7!,f=-5.7!) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 3.176 1.772 8.177 1.00 0.00 N ATOM 2 CA GLY A 1 4.165 2.705 7.569 1.00 0.00 C ATOM 3 C GLY A 1 5.052 3.294 8.667 1.00 0.00 C ATOM 4 O GLY A 1 4.621 4.117 9.450 1.00 0.00 O ATOM 0 H1 GLY A 1 2.573 1.371 7.431 1.00 0.00 H new ATOM 0 H2 GLY A 1 3.678 1.004 8.666 1.00 0.00 H new ATOM 0 H3 GLY A 1 2.585 2.289 8.860 1.00 0.00 H new ATOM 0 HA2 GLY A 1 4.776 2.177 6.837 1.00 0.00 H new ATOM 0 HA3 GLY A 1 3.648 3.504 7.037 1.00 0.00 H new ATOM 10 N GLU A 2 6.287 2.877 8.733 1.00 0.00 N ATOM 11 CA GLU A 2 7.199 3.412 9.784 1.00 0.00 C ATOM 12 C GLU A 2 8.623 2.909 9.534 1.00 0.00 C ATOM 13 O GLU A 2 9.336 3.423 8.695 1.00 0.00 O ATOM 14 CB GLU A 2 6.727 2.934 11.158 1.00 0.00 C ATOM 15 CG GLU A 2 7.595 3.568 12.246 1.00 0.00 C ATOM 16 CD GLU A 2 7.201 2.999 13.611 1.00 0.00 C ATOM 17 OE1 GLU A 2 7.746 3.456 14.602 1.00 0.00 O ATOM 18 OE2 GLU A 2 6.361 2.115 13.641 1.00 0.00 O1- ATOM 0 H GLU A 2 6.704 2.190 8.105 1.00 0.00 H new ATOM 0 HA GLU A 2 7.188 4.501 9.751 1.00 0.00 H new ATOM 0 HB2 GLU A 2 5.682 3.204 11.309 1.00 0.00 H new ATOM 0 HB3 GLU A 2 6.788 1.847 11.217 1.00 0.00 H new ATOM 0 HG2 GLU A 2 8.648 3.369 12.048 1.00 0.00 H new ATOM 0 HG3 GLU A 2 7.469 4.651 12.242 1.00 0.00 H new HETATM 25 N CGU A 3 9.043 1.909 10.258 1.00 0.00 N HETATM 26 CA CGU A 3 10.423 1.373 10.065 1.00 0.00 C HETATM 27 C CGU A 3 10.444 0.434 8.859 1.00 0.00 C HETATM 28 O CGU A 3 11.464 0.237 8.230 1.00 0.00 O HETATM 29 CB CGU A 3 10.847 0.601 11.315 1.00 0.00 C HETATM 30 CG CGU A 3 12.269 0.071 11.131 1.00 0.00 C HETATM 31 CD1 CGU A 3 13.231 1.240 10.907 1.00 0.00 C HETATM 32 CD2 CGU A 3 12.700 -0.686 12.387 1.00 0.00 C HETATM 33 OE11 CGU A 3 13.358 2.058 11.803 1.00 0.00 O HETATM 34 OE12 CGU A 3 13.826 1.296 9.843 1.00 0.00 O HETATM 35 OE21 CGU A 3 13.067 -1.842 12.260 1.00 0.00 O HETATM 36 OE22 CGU A 3 12.654 -0.098 13.456 1.00 0.00 O HETATM 0 HG CGU A 3 12.290 -0.596 10.269 1.00 0.00 H new HETATM 0 HB3 CGU A 3 10.800 1.250 12.189 1.00 0.00 H new HETATM 0 HB2 CGU A 3 10.160 -0.226 11.495 1.00 0.00 H new HETATM 0 HA CGU A 3 11.112 2.200 9.893 1.00 0.00 H new HETATM 42 N CGU A 4 9.322 -0.143 8.528 1.00 0.00 N HETATM 43 CA CGU A 4 9.277 -1.067 7.357 1.00 0.00 C HETATM 44 C CGU A 4 9.319 -0.238 6.079 1.00 0.00 C HETATM 45 O CGU A 4 9.722 -0.699 5.029 1.00 0.00 O HETATM 46 CB CGU A 4 7.985 -1.886 7.395 1.00 0.00 C HETATM 47 CG CGU A 4 7.903 -2.618 8.729 1.00 0.00 C HETATM 48 CD1 CGU A 4 7.254 -1.710 9.776 1.00 0.00 C HETATM 49 CD2 CGU A 4 7.054 -3.881 8.577 1.00 0.00 C HETATM 50 OE11 CGU A 4 7.881 -1.473 10.796 1.00 0.00 O HETATM 51 OE12 CGU A 4 6.141 -1.269 9.541 1.00 0.00 O HETATM 52 OE21 CGU A 4 7.474 -4.771 7.856 1.00 0.00 O HETATM 53 OE22 CGU A 4 5.996 -3.937 9.183 1.00 0.00 O HETATM 0 HG CGU A 4 8.911 -2.888 9.045 1.00 0.00 H new HETATM 0 HB3 CGU A 4 7.121 -1.233 7.270 1.00 0.00 H new HETATM 0 HB2 CGU A 4 7.967 -2.600 6.572 1.00 0.00 H new HETATM 0 HA CGU A 4 10.129 -1.747 7.389 1.00 0.00 H new ATOM 59 N LEU A 5 8.909 0.990 6.175 1.00 0.00 N ATOM 60 CA LEU A 5 8.918 1.881 4.990 1.00 0.00 C ATOM 61 C LEU A 5 10.336 2.426 4.802 1.00 0.00 C ATOM 62 O LEU A 5 10.720 2.839 3.724 1.00 0.00 O ATOM 63 CB LEU A 5 7.927 3.035 5.241 1.00 0.00 C ATOM 64 CG LEU A 5 8.237 4.216 4.323 1.00 0.00 C ATOM 65 CD1 LEU A 5 8.036 3.807 2.862 1.00 0.00 C ATOM 66 CD2 LEU A 5 7.293 5.374 4.655 1.00 0.00 C ATOM 0 H LEU A 5 8.564 1.419 7.034 1.00 0.00 H new ATOM 0 HA LEU A 5 8.621 1.341 4.091 1.00 0.00 H new ATOM 0 HB2 LEU A 5 6.907 2.691 5.068 1.00 0.00 H new ATOM 0 HB3 LEU A 5 7.985 3.351 6.282 1.00 0.00 H new ATOM 0 HG LEU A 5 9.272 4.525 4.472 1.00 0.00 H new ATOM 0 HD11 LEU A 5 8.259 4.654 2.213 1.00 0.00 H new ATOM 0 HD12 LEU A 5 8.703 2.980 2.621 1.00 0.00 H new ATOM 0 HD13 LEU A 5 7.002 3.496 2.710 1.00 0.00 H new ATOM 0 HD21 LEU A 5 7.511 6.219 4.002 1.00 0.00 H new ATOM 0 HD22 LEU A 5 6.261 5.056 4.506 1.00 0.00 H new ATOM 0 HD23 LEU A 5 7.434 5.672 5.694 1.00 0.00 H new ATOM 78 N ALA A 6 11.120 2.419 5.845 1.00 0.00 N ATOM 79 CA ALA A 6 12.520 2.930 5.727 1.00 0.00 C ATOM 80 C ALA A 6 13.433 1.801 5.246 1.00 0.00 C ATOM 81 O ALA A 6 14.432 2.035 4.594 1.00 0.00 O ATOM 82 CB ALA A 6 13.018 3.440 7.086 1.00 0.00 C ATOM 0 H ALA A 6 10.856 2.084 6.771 1.00 0.00 H new ATOM 0 HA ALA A 6 12.537 3.752 5.012 1.00 0.00 H new ATOM 0 HB1 ALA A 6 14.039 3.809 6.984 1.00 0.00 H new ATOM 0 HB2 ALA A 6 12.373 4.248 7.430 1.00 0.00 H new ATOM 0 HB3 ALA A 6 12.997 2.626 7.810 1.00 0.00 H new HETATM 88 N CGU A 7 13.102 0.577 5.562 1.00 0.00 N HETATM 89 CA CGU A 7 13.960 -0.559 5.119 1.00 0.00 C HETATM 90 C CGU A 7 13.721 -0.834 3.630 1.00 0.00 C HETATM 91 O CGU A 7 14.610 -1.268 2.925 1.00 0.00 O HETATM 92 CB CGU A 7 13.635 -1.811 5.942 1.00 0.00 C HETATM 93 CG CGU A 7 13.973 -1.557 7.412 1.00 0.00 C HETATM 94 CD1 CGU A 7 13.601 -2.786 8.246 1.00 0.00 C HETATM 95 CD2 CGU A 7 15.476 -1.304 7.557 1.00 0.00 C HETATM 96 OE11 CGU A 7 14.399 -3.708 8.295 1.00 0.00 O HETATM 97 OE12 CGU A 7 12.525 -2.783 8.820 1.00 0.00 O HETATM 98 OE21 CGU A 7 16.236 -2.233 7.334 1.00 0.00 O HETATM 99 OE22 CGU A 7 15.839 -0.188 7.889 1.00 0.00 O HETATM 0 HG CGU A 7 13.413 -0.689 7.760 1.00 0.00 H new HETATM 0 HB3 CGU A 7 12.580 -2.063 5.839 1.00 0.00 H new HETATM 0 HB2 CGU A 7 14.204 -2.662 5.569 1.00 0.00 H new HETATM 0 HA CGU A 7 15.008 -0.299 5.272 1.00 0.00 H new ATOM 105 N LYS A 8 12.535 -0.581 3.138 1.00 0.00 N ATOM 106 CA LYS A 8 12.269 -0.830 1.693 1.00 0.00 C ATOM 107 C LYS A 8 12.831 0.324 0.858 1.00 0.00 C ATOM 108 O LYS A 8 13.294 0.131 -0.248 1.00 0.00 O ATOM 109 CB LYS A 8 10.759 -0.945 1.460 1.00 0.00 C ATOM 110 CG LYS A 8 10.337 -2.411 1.571 1.00 0.00 C ATOM 111 CD LYS A 8 10.752 -2.962 2.936 1.00 0.00 C ATOM 112 CE LYS A 8 10.332 -4.429 3.045 1.00 0.00 C ATOM 113 NZ LYS A 8 10.992 -5.215 1.964 1.00 0.00 N1+ ATOM 0 H LYS A 8 11.746 -0.216 3.671 1.00 0.00 H new ATOM 0 HA LYS A 8 12.753 -1.760 1.394 1.00 0.00 H new ATOM 0 HB2 LYS A 8 10.220 -0.344 2.192 1.00 0.00 H new ATOM 0 HB3 LYS A 8 10.501 -0.555 0.475 1.00 0.00 H new ATOM 0 HG2 LYS A 8 9.258 -2.500 1.444 1.00 0.00 H new ATOM 0 HG3 LYS A 8 10.801 -2.995 0.776 1.00 0.00 H new ATOM 0 HD2 LYS A 8 11.831 -2.871 3.064 1.00 0.00 H new ATOM 0 HD3 LYS A 8 10.287 -2.380 3.731 1.00 0.00 H new ATOM 0 HE2 LYS A 8 10.611 -4.827 4.021 1.00 0.00 H new ATOM 0 HE3 LYS A 8 9.249 -4.516 2.963 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 11.025 -6.219 2.235 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 10.452 -5.112 1.081 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 11.960 -4.863 1.821 1.00 0.00 H new ATOM 127 N ALA A 9 12.793 1.525 1.373 1.00 0.00 N ATOM 128 CA ALA A 9 13.322 2.684 0.603 1.00 0.00 C ATOM 129 C ALA A 9 14.852 2.677 0.638 1.00 0.00 C ATOM 130 O ALA A 9 15.506 2.688 -0.386 1.00 0.00 O ATOM 131 CB ALA A 9 12.806 3.982 1.226 1.00 0.00 C ATOM 0 H ALA A 9 12.418 1.751 2.294 1.00 0.00 H new ATOM 0 HA ALA A 9 12.987 2.612 -0.432 1.00 0.00 H new ATOM 0 HB1 ALA A 9 13.191 4.833 0.665 1.00 0.00 H new ATOM 0 HB2 ALA A 9 11.716 3.991 1.197 1.00 0.00 H new ATOM 0 HB3 ALA A 9 13.142 4.048 2.261 1.00 0.00 H new ATOM 137 N ALA A 10 15.431 2.663 1.807 1.00 0.00 N ATOM 138 CA ALA A 10 16.917 2.661 1.901 1.00 0.00 C ATOM 139 C ALA A 10 17.477 1.462 1.133 1.00 0.00 C ATOM 140 O ALA A 10 18.571 1.506 0.603 1.00 0.00 O ATOM 141 CB ALA A 10 17.338 2.563 3.369 1.00 0.00 C ATOM 0 H ALA A 10 14.939 2.653 2.700 1.00 0.00 H new ATOM 0 HA ALA A 10 17.306 3.584 1.471 1.00 0.00 H new ATOM 0 HB1 ALA A 10 18.426 2.562 3.436 1.00 0.00 H new ATOM 0 HB2 ALA A 10 16.942 3.416 3.919 1.00 0.00 H new ATOM 0 HB3 ALA A 10 16.947 1.641 3.799 1.00 0.00 H new HETATM 147 N CGU A 11 16.739 0.388 1.068 1.00 0.00 N HETATM 148 CA CGU A 11 17.242 -0.810 0.337 1.00 0.00 C HETATM 149 C CGU A 11 17.095 -0.596 -1.171 1.00 0.00 C HETATM 150 O CGU A 11 18.049 -0.715 -1.914 1.00 0.00 O HETATM 151 CB CGU A 11 16.450 -2.056 0.752 1.00 0.00 C HETATM 152 CG CGU A 11 16.662 -3.152 -0.293 1.00 0.00 C HETATM 153 CD1 CGU A 11 16.441 -4.522 0.350 1.00 0.00 C HETATM 154 CD2 CGU A 11 15.656 -2.974 -1.432 1.00 0.00 C HETATM 155 OE11 CGU A 11 17.052 -4.777 1.375 1.00 0.00 O HETATM 156 OE12 CGU A 11 15.665 -5.291 -0.191 1.00 0.00 O HETATM 157 OE21 CGU A 11 14.479 -2.836 -1.141 1.00 0.00 O HETATM 158 OE22 CGU A 11 16.081 -2.977 -2.576 1.00 0.00 O HETATM 0 HG CGU A 11 17.678 -3.084 -0.681 1.00 0.00 H new HETATM 0 HB3 CGU A 11 16.779 -2.402 1.732 1.00 0.00 H new HETATM 0 HB2 CGU A 11 15.390 -1.817 0.837 1.00 0.00 H new HETATM 0 HA CGU A 11 18.293 -0.955 0.586 1.00 0.00 H new ATOM 164 N PHE A 12 15.916 -0.288 -1.638 1.00 0.00 N ATOM 165 CA PHE A 12 15.769 -0.084 -3.132 1.00 0.00 C ATOM 166 C PHE A 12 16.953 0.760 -3.603 1.00 0.00 C ATOM 167 O PHE A 12 17.429 0.616 -4.712 1.00 0.00 O ATOM 168 CB PHE A 12 14.445 0.633 -3.524 1.00 0.00 C ATOM 169 CG PHE A 12 14.491 0.978 -5.014 1.00 0.00 C ATOM 170 CD1 PHE A 12 14.631 -0.038 -5.980 1.00 0.00 C ATOM 171 CD2 PHE A 12 14.391 2.317 -5.437 1.00 0.00 C ATOM 172 CE1 PHE A 12 14.669 0.285 -7.342 1.00 0.00 C ATOM 173 CE2 PHE A 12 14.430 2.631 -6.801 1.00 0.00 C ATOM 174 CZ PHE A 12 14.569 1.617 -7.751 1.00 0.00 C ATOM 0 H PHE A 12 15.068 -0.169 -1.084 1.00 0.00 H new ATOM 0 HA PHE A 12 15.746 -1.065 -3.608 1.00 0.00 H new ATOM 0 HB2 PHE A 12 13.591 -0.010 -3.312 1.00 0.00 H new ATOM 0 HB3 PHE A 12 14.317 1.539 -2.931 1.00 0.00 H new ATOM 0 HD1 PHE A 12 14.709 -1.069 -5.669 1.00 0.00 H new ATOM 0 HD2 PHE A 12 14.284 3.105 -4.707 1.00 0.00 H new ATOM 0 HE1 PHE A 12 14.776 -0.498 -8.078 1.00 0.00 H new ATOM 0 HE2 PHE A 12 14.352 3.660 -7.119 1.00 0.00 H new ATOM 0 HZ PHE A 12 14.599 1.863 -8.802 1.00 0.00 H new ATOM 184 N ALA A 13 17.445 1.629 -2.760 1.00 0.00 N ATOM 185 CA ALA A 13 18.619 2.470 -3.160 1.00 0.00 C ATOM 186 C ALA A 13 19.842 1.566 -3.376 1.00 0.00 C ATOM 187 O ALA A 13 20.456 1.586 -4.424 1.00 0.00 O ATOM 188 CB ALA A 13 18.941 3.502 -2.071 1.00 0.00 C ATOM 0 H ALA A 13 17.090 1.795 -1.818 1.00 0.00 H new ATOM 0 HA ALA A 13 18.373 2.996 -4.082 1.00 0.00 H new ATOM 0 HB1 ALA A 13 19.796 4.103 -2.380 1.00 0.00 H new ATOM 0 HB2 ALA A 13 18.078 4.151 -1.918 1.00 0.00 H new ATOM 0 HB3 ALA A 13 19.177 2.987 -1.140 1.00 0.00 H new ATOM 194 N ARG A 14 20.204 0.774 -2.396 1.00 0.00 N ATOM 195 CA ARG A 14 21.385 -0.121 -2.557 1.00 0.00 C ATOM 196 C ARG A 14 21.320 -0.819 -3.920 1.00 0.00 C ATOM 197 O ARG A 14 22.310 -0.924 -4.618 1.00 0.00 O ATOM 198 CB ARG A 14 21.377 -1.175 -1.444 1.00 0.00 C ATOM 199 CG ARG A 14 21.249 -0.490 -0.079 1.00 0.00 C ATOM 200 CD ARG A 14 22.590 0.135 0.314 1.00 0.00 C ATOM 201 NE ARG A 14 22.447 0.840 1.620 1.00 0.00 N ATOM 202 CZ ARG A 14 22.051 0.186 2.677 1.00 0.00 C ATOM 203 NH1 ARG A 14 21.270 0.767 3.546 1.00 0.00 N1+ ATOM 204 NH2 ARG A 14 22.437 -1.047 2.866 1.00 0.00 N ATOM 0 H ARG A 14 19.732 0.711 -1.494 1.00 0.00 H new ATOM 0 HA ARG A 14 22.299 0.470 -2.497 1.00 0.00 H new ATOM 0 HB2 ARG A 14 20.548 -1.867 -1.593 1.00 0.00 H new ATOM 0 HB3 ARG A 14 22.294 -1.763 -1.481 1.00 0.00 H new ATOM 0 HG2 ARG A 14 20.477 0.278 -0.118 1.00 0.00 H new ATOM 0 HG3 ARG A 14 20.940 -1.215 0.674 1.00 0.00 H new ATOM 0 HD2 ARG A 14 23.356 -0.637 0.388 1.00 0.00 H new ATOM 0 HD3 ARG A 14 22.916 0.835 -0.455 1.00 0.00 H new ATOM 0 HE ARG A 14 22.659 1.835 1.687 1.00 0.00 H new ATOM 0 HH11 ARG A 14 20.970 1.731 3.398 1.00 0.00 H new ATOM 0 HH12 ARG A 14 20.959 0.257 4.373 1.00 0.00 H new ATOM 0 HH21 ARG A 14 23.049 -1.500 2.187 1.00 0.00 H new ATOM 0 HH22 ARG A 14 22.127 -1.557 3.693 1.00 0.00 H new HETATM 218 N CGU A 15 20.167 -1.290 -4.314 1.00 0.00 N HETATM 219 CA CGU A 15 20.065 -1.968 -5.644 1.00 0.00 C HETATM 220 C CGU A 15 20.018 -0.908 -6.750 1.00 0.00 C HETATM 221 O CGU A 15 20.279 -1.189 -7.902 1.00 0.00 O HETATM 222 CB CGU A 15 18.795 -2.826 -5.715 1.00 0.00 C HETATM 223 CG CGU A 15 18.463 -3.385 -4.329 1.00 0.00 C HETATM 224 CD1 CGU A 15 17.494 -4.560 -4.473 1.00 0.00 C HETATM 225 CD2 CGU A 15 19.740 -3.886 -3.652 1.00 0.00 C HETATM 226 OE11 CGU A 15 16.305 -4.349 -4.298 1.00 0.00 O HETATM 227 OE12 CGU A 15 17.957 -5.653 -4.758 1.00 0.00 O HETATM 228 OE21 CGU A 15 20.629 -4.329 -4.361 1.00 0.00 O HETATM 229 OE22 CGU A 15 19.808 -3.816 -2.435 1.00 0.00 O HETATM 0 HG CGU A 15 18.011 -2.596 -3.728 1.00 0.00 H new HETATM 0 HB3 CGU A 15 17.962 -2.228 -6.084 1.00 0.00 H new HETATM 0 HB2 CGU A 15 18.938 -3.644 -6.421 1.00 0.00 H new HETATM 0 HA CGU A 15 20.934 -2.612 -5.777 1.00 0.00 H new ATOM 235 N LEU A 16 19.683 0.308 -6.408 1.00 0.00 N ATOM 236 CA LEU A 16 19.615 1.382 -7.442 1.00 0.00 C ATOM 237 C LEU A 16 21.031 1.790 -7.858 1.00 0.00 C ATOM 238 O LEU A 16 21.281 2.120 -9.001 1.00 0.00 O ATOM 239 CB LEU A 16 18.883 2.597 -6.865 1.00 0.00 C ATOM 240 CG LEU A 16 18.354 3.472 -8.007 1.00 0.00 C ATOM 241 CD1 LEU A 16 17.341 4.479 -7.456 1.00 0.00 C ATOM 242 CD2 LEU A 16 19.517 4.225 -8.660 1.00 0.00 C ATOM 0 H LEU A 16 19.454 0.604 -5.459 1.00 0.00 H new ATOM 0 HA LEU A 16 19.077 1.010 -8.314 1.00 0.00 H new ATOM 0 HB2 LEU A 16 18.058 2.270 -6.232 1.00 0.00 H new ATOM 0 HB3 LEU A 16 19.558 3.175 -6.234 1.00 0.00 H new ATOM 0 HG LEU A 16 17.869 2.839 -8.750 1.00 0.00 H new ATOM 0 HD11 LEU A 16 16.966 5.100 -8.269 1.00 0.00 H new ATOM 0 HD12 LEU A 16 16.510 3.944 -6.995 1.00 0.00 H new ATOM 0 HD13 LEU A 16 17.824 5.110 -6.710 1.00 0.00 H new ATOM 0 HD21 LEU A 16 19.138 4.846 -9.472 1.00 0.00 H new ATOM 0 HD22 LEU A 16 20.005 4.856 -7.917 1.00 0.00 H new ATOM 0 HD23 LEU A 16 20.237 3.509 -9.057 1.00 0.00 H new ATOM 254 N ALA A 17 21.960 1.774 -6.941 1.00 0.00 N ATOM 255 CA ALA A 17 23.357 2.165 -7.290 1.00 0.00 C ATOM 256 C ALA A 17 24.014 1.049 -8.101 1.00 0.00 C ATOM 257 O ALA A 17 24.811 1.295 -8.984 1.00 0.00 O ATOM 258 CB ALA A 17 24.159 2.401 -6.008 1.00 0.00 C ATOM 0 H ALA A 17 21.813 1.508 -5.967 1.00 0.00 H new ATOM 0 HA ALA A 17 23.338 3.081 -7.881 1.00 0.00 H new ATOM 0 HB1 ALA A 17 25.179 2.687 -6.264 1.00 0.00 H new ATOM 0 HB2 ALA A 17 23.693 3.199 -5.429 1.00 0.00 H new ATOM 0 HB3 ALA A 17 24.176 1.486 -5.416 1.00 0.00 H new ATOM 264 N ASN A 18 23.689 -0.180 -7.804 1.00 0.00 N ATOM 265 CA ASN A 18 24.304 -1.315 -8.563 1.00 0.00 C ATOM 266 C ASN A 18 23.809 -1.285 -10.010 1.00 0.00 C ATOM 267 O ASN A 18 24.397 -1.882 -10.890 1.00 0.00 O ATOM 268 CB ASN A 18 23.910 -2.648 -7.917 1.00 0.00 C ATOM 269 CG ASN A 18 23.770 -2.462 -6.403 1.00 0.00 C ATOM 270 OD1 ASN A 18 23.264 -3.328 -5.717 1.00 0.00 O ATOM 271 ND2 ASN A 18 24.207 -1.365 -5.849 1.00 0.00 N ATOM 0 H ASN A 18 23.029 -0.450 -7.074 1.00 0.00 H new ATOM 0 HA ASN A 18 25.389 -1.214 -8.544 1.00 0.00 H new ATOM 0 HB2 ASN A 18 22.970 -3.004 -8.338 1.00 0.00 H new ATOM 0 HB3 ASN A 18 24.664 -3.405 -8.133 1.00 0.00 H new ATOM 0 HD21 ASN A 18 24.124 -1.235 -4.841 1.00 0.00 H new ATOM 0 HD22 ASN A 18 24.632 -0.638 -6.424 1.00 0.00 H new ATOM 278 N TYR A 19 22.734 -0.591 -10.267 1.00 0.00 N ATOM 279 CA TYR A 19 22.206 -0.521 -11.655 1.00 0.00 C ATOM 280 C TYR A 19 22.584 0.827 -12.275 1.00 0.00 C ATOM 281 O TYR A 19 22.582 0.982 -13.479 1.00 0.00 O ATOM 282 CB TYR A 19 20.684 -0.666 -11.622 1.00 0.00 C ATOM 283 CG TYR A 19 20.084 0.011 -12.828 1.00 0.00 C ATOM 284 CD1 TYR A 19 20.022 1.407 -12.886 1.00 0.00 C ATOM 285 CD2 TYR A 19 19.591 -0.758 -13.886 1.00 0.00 C ATOM 286 CE1 TYR A 19 19.463 2.036 -14.003 1.00 0.00 C ATOM 287 CE2 TYR A 19 19.032 -0.130 -15.005 1.00 0.00 C ATOM 288 CZ TYR A 19 18.969 1.268 -15.064 1.00 0.00 C ATOM 289 OH TYR A 19 18.417 1.889 -16.166 1.00 0.00 O ATOM 0 H TYR A 19 22.199 -0.069 -9.573 1.00 0.00 H new ATOM 0 HA TYR A 19 22.634 -1.325 -12.254 1.00 0.00 H new ATOM 0 HB2 TYR A 19 20.409 -1.721 -11.611 1.00 0.00 H new ATOM 0 HB3 TYR A 19 20.286 -0.223 -10.709 1.00 0.00 H new ATOM 0 HD1 TYR A 19 20.406 1.999 -12.068 1.00 0.00 H new ATOM 0 HD2 TYR A 19 19.641 -1.836 -13.840 1.00 0.00 H new ATOM 0 HE1 TYR A 19 19.412 3.114 -14.047 1.00 0.00 H new ATOM 0 HE2 TYR A 19 18.649 -0.723 -15.823 1.00 0.00 H new ATOM 0 HH TYR A 19 18.124 1.212 -16.811 1.00 0.00 H new HETATM 299 N NH2 A 20 22.911 1.821 -11.494 1.00 0.00 N TER 302 NH2 A 20