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+ -140:sc= -1.34! (180deg=-4.67!) USER MOD Single : A 8 LYS NZ :NH3+ 153:sc= 0.619! (180deg=-0.483!) USER MOD Single : A 17 ASN : amide:sc= -1.92! K(o=-1.9!,f=-0.81) USER MOD Single : A 18 TYR OH : rot 146:sc= 1.21 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.841 3.827 0.481 1.00 0.66 N ATOM 2 CA GLY A 1 1.460 2.397 0.318 1.00 0.58 C ATOM 3 C GLY A 1 2.621 1.502 0.755 1.00 0.45 C ATOM 4 O GLY A 1 3.726 1.961 0.959 1.00 0.51 O ATOM 0 H1 GLY A 1 1.029 4.363 0.850 1.00 0.66 H new ATOM 0 H2 GLY A 1 2.636 3.901 1.147 1.00 0.66 H new ATOM 0 H3 GLY A 1 2.124 4.218 -0.440 1.00 0.66 H new ATOM 0 HA2 GLY A 1 0.574 2.176 0.913 1.00 0.58 H new ATOM 0 HA3 GLY A 1 1.204 2.195 -0.722 1.00 0.58 H new ATOM 10 N GLU A 2 2.371 0.230 0.897 1.00 0.39 N ATOM 11 CA GLU A 2 3.443 -0.723 1.324 1.00 0.33 C ATOM 12 C GLU A 2 4.691 -0.566 0.440 1.00 0.26 C ATOM 13 O GLU A 2 5.803 -0.482 0.930 1.00 0.28 O ATOM 14 CB GLU A 2 2.902 -2.152 1.196 1.00 0.42 C ATOM 15 CG GLU A 2 4.029 -3.169 1.432 1.00 0.48 C ATOM 16 CD GLU A 2 4.839 -3.366 0.145 1.00 0.60 C ATOM 17 OE1 GLU A 2 4.232 -3.612 -0.882 1.00 0.72 O ATOM 18 OE2 GLU A 2 6.052 -3.268 0.212 1.00 0.78 O1- ATOM 0 H GLU A 2 1.460 -0.198 0.734 1.00 0.39 H new ATOM 0 HA GLU A 2 3.724 -0.512 2.356 1.00 0.33 H new ATOM 0 HB2 GLU A 2 2.101 -2.312 1.918 1.00 0.42 H new ATOM 0 HB3 GLU A 2 2.472 -2.298 0.205 1.00 0.42 H new ATOM 0 HG2 GLU A 2 4.682 -2.821 2.232 1.00 0.48 H new ATOM 0 HG3 GLU A 2 3.608 -4.121 1.756 1.00 0.48 H new HETATM 25 N CGU A 3 4.508 -0.544 -0.854 1.00 0.26 N HETATM 26 CA CGU A 3 5.668 -0.422 -1.793 1.00 0.24 C HETATM 27 C CGU A 3 6.649 0.653 -1.303 1.00 0.20 C HETATM 28 O CGU A 3 7.851 0.507 -1.450 1.00 0.23 O HETATM 29 CB CGU A 3 5.139 -0.043 -3.195 1.00 0.28 C HETATM 30 CG CGU A 3 6.319 0.143 -4.166 1.00 0.23 C HETATM 31 CD1 CGU A 3 7.082 -1.176 -4.365 1.00 0.26 C HETATM 32 CD2 CGU A 3 5.821 0.611 -5.540 1.00 0.29 C HETATM 33 OE11 CGU A 3 8.193 -1.113 -4.871 1.00 0.31 O HETATM 34 OE12 CGU A 3 6.546 -2.218 -4.035 1.00 0.37 O HETATM 35 OE21 CGU A 3 6.593 0.515 -6.488 1.00 0.46 O HETATM 36 OE22 CGU A 3 4.690 1.059 -5.631 1.00 0.32 O HETATM 0 HN2 CGU A 3 3.767 -1.219 -1.044 1.00 0.26 H new HETATM 0 HG CGU A 3 6.979 0.892 -3.728 1.00 0.23 H new HETATM 0 HB3 CGU A 3 4.472 -0.822 -3.564 1.00 0.28 H new HETATM 0 HB2 CGU A 3 4.556 0.876 -3.137 1.00 0.28 H new HETATM 0 HA CGU A 3 6.195 -1.375 -1.836 1.00 0.24 H new HETATM 42 N CGU A 4 6.164 1.715 -0.716 1.00 0.21 N HETATM 43 CA CGU A 4 7.090 2.770 -0.218 1.00 0.22 C HETATM 44 C CGU A 4 8.081 2.145 0.759 1.00 0.19 C HETATM 45 O CGU A 4 9.251 2.478 0.770 1.00 0.23 O HETATM 46 CB CGU A 4 6.289 3.853 0.494 1.00 0.26 C HETATM 47 CG CGU A 4 5.751 4.844 -0.545 1.00 0.34 C HETATM 48 CD1 CGU A 4 6.429 6.213 -0.386 1.00 0.46 C HETATM 49 CD2 CGU A 4 4.246 5.015 -0.352 1.00 0.43 C HETATM 50 OE11 CGU A 4 6.702 6.598 0.743 1.00 0.45 O HETATM 51 OE12 CGU A 4 6.661 6.858 -1.395 1.00 0.73 O HETATM 52 OE21 CGU A 4 3.854 5.605 0.639 1.00 0.59 O HETATM 53 OE22 CGU A 4 3.502 4.531 -1.188 1.00 0.67 O HETATM 0 HG CGU A 4 5.963 4.453 -1.540 1.00 0.34 H new HETATM 0 HB3 CGU A 4 5.465 3.407 1.050 1.00 0.26 H new HETATM 0 HB2 CGU A 4 6.918 4.371 1.218 1.00 0.26 H new HETATM 0 HA CGU A 4 7.629 3.211 -1.056 1.00 0.22 H new ATOM 59 N LEU A 5 7.623 1.231 1.569 1.00 0.19 N ATOM 60 CA LEU A 5 8.534 0.571 2.538 1.00 0.20 C ATOM 61 C LEU A 5 9.446 -0.393 1.782 1.00 0.19 C ATOM 62 O LEU A 5 10.652 -0.354 1.922 1.00 0.27 O ATOM 63 CB LEU A 5 7.707 -0.191 3.575 1.00 0.27 C ATOM 64 CG LEU A 5 7.155 0.793 4.613 1.00 0.36 C ATOM 65 CD1 LEU A 5 5.834 1.396 4.123 1.00 0.44 C ATOM 66 CD2 LEU A 5 6.918 0.054 5.929 1.00 0.51 C ATOM 0 H LEU A 5 6.654 0.914 1.600 1.00 0.19 H new ATOM 0 HA LEU A 5 9.141 1.317 3.050 1.00 0.20 H new ATOM 0 HB2 LEU A 5 6.888 -0.718 3.086 1.00 0.27 H new ATOM 0 HB3 LEU A 5 8.324 -0.945 4.065 1.00 0.27 H new ATOM 0 HG LEU A 5 7.876 1.597 4.762 1.00 0.36 H new ATOM 0 HD11 LEU A 5 5.453 2.093 4.870 1.00 0.44 H new ATOM 0 HD12 LEU A 5 6.001 1.925 3.185 1.00 0.44 H new ATOM 0 HD13 LEU A 5 5.107 0.600 3.966 1.00 0.44 H new ATOM 0 HD21 LEU A 5 6.525 0.749 6.671 1.00 0.51 H new ATOM 0 HD22 LEU A 5 6.200 -0.751 5.770 1.00 0.51 H new ATOM 0 HD23 LEU A 5 7.859 -0.364 6.286 1.00 0.51 H new ATOM 78 N ALA A 6 8.884 -1.248 0.968 1.00 0.19 N ATOM 79 CA ALA A 6 9.730 -2.203 0.192 1.00 0.25 C ATOM 80 C ALA A 6 10.889 -1.436 -0.452 1.00 0.24 C ATOM 81 O ALA A 6 12.033 -1.836 -0.368 1.00 0.32 O ATOM 82 CB ALA A 6 8.885 -2.870 -0.897 1.00 0.31 C ATOM 0 H ALA A 6 7.880 -1.326 0.807 1.00 0.19 H new ATOM 0 HA ALA A 6 10.124 -2.970 0.858 1.00 0.25 H new ATOM 0 HB1 ALA A 6 9.504 -3.567 -1.462 1.00 0.31 H new ATOM 0 HB2 ALA A 6 8.058 -3.411 -0.436 1.00 0.31 H new ATOM 0 HB3 ALA A 6 8.490 -2.108 -1.569 1.00 0.31 H new HETATM 88 N CGU A 7 10.598 -0.327 -1.083 1.00 0.19 N HETATM 89 CA CGU A 7 11.671 0.479 -1.728 1.00 0.22 C HETATM 90 C CGU A 7 12.567 1.111 -0.654 1.00 0.25 C HETATM 91 O CGU A 7 13.763 0.886 -0.613 1.00 0.33 O HETATM 92 CB CGU A 7 11.025 1.593 -2.549 1.00 0.24 C HETATM 93 CG CGU A 7 10.155 0.986 -3.671 1.00 0.22 C HETATM 94 CD1 CGU A 7 9.121 2.021 -4.149 1.00 0.25 C HETATM 95 CD2 CGU A 7 11.035 0.584 -4.873 1.00 0.27 C HETATM 96 OE11 CGU A 7 8.812 2.926 -3.394 1.00 0.41 O HETATM 97 OE12 CGU A 7 8.643 1.880 -5.266 1.00 0.30 O HETATM 98 OE21 CGU A 7 10.482 0.074 -5.840 1.00 0.33 O HETATM 99 OE22 CGU A 7 12.235 0.790 -4.815 1.00 0.38 O HETATM 0 HG CGU A 7 9.650 0.106 -3.274 1.00 0.22 H new HETATM 0 HB3 CGU A 7 10.413 2.223 -1.904 1.00 0.24 H new HETATM 0 HB2 CGU A 7 11.796 2.232 -2.980 1.00 0.24 H new HETATM 0 HA CGU A 7 12.273 -0.166 -2.368 1.00 0.22 H new ATOM 105 N LYS A 8 11.993 1.911 0.210 1.00 0.23 N ATOM 106 CA LYS A 8 12.791 2.582 1.281 1.00 0.25 C ATOM 107 C LYS A 8 13.523 1.541 2.138 1.00 0.27 C ATOM 108 O LYS A 8 14.683 1.702 2.468 1.00 0.33 O ATOM 109 CB LYS A 8 11.846 3.412 2.159 1.00 0.27 C ATOM 110 CG LYS A 8 11.458 4.699 1.420 1.00 0.29 C ATOM 111 CD LYS A 8 10.211 5.319 2.066 1.00 0.34 C ATOM 112 CE LYS A 8 9.852 6.621 1.342 1.00 0.38 C ATOM 113 NZ LYS A 8 8.644 7.229 1.976 1.00 0.32 N1+ ATOM 0 H LYS A 8 10.997 2.129 0.219 1.00 0.23 H new ATOM 0 HA LYS A 8 13.536 3.231 0.822 1.00 0.25 H new ATOM 0 HB2 LYS A 8 10.953 2.834 2.398 1.00 0.27 H new ATOM 0 HB3 LYS A 8 12.331 3.655 3.105 1.00 0.27 H new ATOM 0 HG2 LYS A 8 12.285 5.409 1.450 1.00 0.29 H new ATOM 0 HG3 LYS A 8 11.263 4.481 0.370 1.00 0.29 H new ATOM 0 HD2 LYS A 8 9.376 4.620 2.014 1.00 0.34 H new ATOM 0 HD3 LYS A 8 10.396 5.517 3.122 1.00 0.34 H new ATOM 0 HE2 LYS A 8 10.689 7.318 1.388 1.00 0.38 H new ATOM 0 HE3 LYS A 8 9.661 6.422 0.288 1.00 0.38 H new ATOM 0 HZ1 LYS A 8 8.658 8.259 1.833 1.00 0.32 H new ATOM 0 HZ2 LYS A 8 7.787 6.831 1.542 1.00 0.32 H new ATOM 0 HZ3 LYS A 8 8.645 7.021 2.995 1.00 0.32 H new ATOM 127 N ALA A 9 12.860 0.473 2.495 1.00 0.26 N ATOM 128 CA ALA A 9 13.520 -0.575 3.328 1.00 0.28 C ATOM 129 C ALA A 9 14.574 -1.311 2.492 1.00 0.24 C ATOM 130 O ALA A 9 15.617 -1.706 2.991 1.00 0.24 O ATOM 131 CB ALA A 9 12.467 -1.573 3.823 1.00 0.32 C ATOM 0 H ALA A 9 11.890 0.281 2.246 1.00 0.26 H new ATOM 0 HA ALA A 9 14.004 -0.105 4.184 1.00 0.28 H new ATOM 0 HB1 ALA A 9 12.949 -2.338 4.431 1.00 0.32 H new ATOM 0 HB2 ALA A 9 11.722 -1.049 4.422 1.00 0.32 H new ATOM 0 HB3 ALA A 9 11.980 -2.042 2.968 1.00 0.32 H new HETATM 137 N CGU A 10 14.319 -1.502 1.225 1.00 0.24 N HETATM 138 CA CGU A 10 15.306 -2.205 0.379 1.00 0.23 C HETATM 139 C CGU A 10 16.474 -1.253 0.070 1.00 0.20 C HETATM 140 O CGU A 10 17.625 -1.636 0.137 1.00 0.20 O HETATM 141 CB CGU A 10 14.622 -2.679 -0.912 1.00 0.26 C HETATM 142 CG CGU A 10 15.700 -3.077 -1.911 1.00 0.25 C HETATM 143 CD1 CGU A 10 15.145 -3.143 -3.341 1.00 0.32 C HETATM 144 CD2 CGU A 10 16.294 -4.456 -1.555 1.00 0.27 C HETATM 145 OE11 CGU A 10 13.943 -3.042 -3.507 1.00 0.38 O HETATM 146 OE12 CGU A 10 15.954 -3.302 -4.251 1.00 0.35 O HETATM 147 OE21 CGU A 10 16.922 -5.048 -2.427 1.00 0.30 O HETATM 148 OE22 CGU A 10 16.123 -4.895 -0.428 1.00 0.30 O HETATM 0 HG CGU A 10 16.475 -2.312 -1.860 1.00 0.25 H new HETATM 0 HB3 CGU A 10 13.966 -3.525 -0.705 1.00 0.26 H new HETATM 0 HB2 CGU A 10 13.998 -1.886 -1.324 1.00 0.26 H new HETATM 0 HA CGU A 10 15.699 -3.078 0.900 1.00 0.23 H new ATOM 154 N PHE A 11 16.192 -0.010 -0.235 1.00 0.22 N ATOM 155 CA PHE A 11 17.293 0.961 -0.512 1.00 0.21 C ATOM 156 C PHE A 11 18.109 1.116 0.766 1.00 0.19 C ATOM 157 O PHE A 11 19.322 1.188 0.739 1.00 0.21 O ATOM 158 CB PHE A 11 16.665 2.294 -0.959 1.00 0.26 C ATOM 159 CG PHE A 11 17.335 3.485 -0.307 1.00 0.30 C ATOM 160 CD1 PHE A 11 18.096 4.368 -1.079 1.00 0.38 C ATOM 161 CD2 PHE A 11 17.149 3.735 1.058 1.00 0.33 C ATOM 162 CE1 PHE A 11 18.671 5.499 -0.484 1.00 0.47 C ATOM 163 CE2 PHE A 11 17.734 4.856 1.653 1.00 0.42 C ATOM 164 CZ PHE A 11 18.492 5.741 0.882 1.00 0.49 C ATOM 0 H PHE A 11 15.249 0.372 -0.304 1.00 0.22 H new ATOM 0 HA PHE A 11 17.954 0.617 -1.308 1.00 0.21 H new ATOM 0 HB2 PHE A 11 16.740 2.384 -2.043 1.00 0.26 H new ATOM 0 HB3 PHE A 11 15.603 2.295 -0.712 1.00 0.26 H new ATOM 0 HD1 PHE A 11 18.240 4.179 -2.132 1.00 0.38 H new ATOM 0 HD2 PHE A 11 16.552 3.060 1.653 1.00 0.33 H new ATOM 0 HE1 PHE A 11 19.253 6.185 -1.081 1.00 0.47 H new ATOM 0 HE2 PHE A 11 17.600 5.038 2.709 1.00 0.42 H new ATOM 0 HZ PHE A 11 18.939 6.611 1.340 1.00 0.49 H new ATOM 174 N ALA A 12 17.446 1.136 1.889 1.00 0.20 N ATOM 175 CA ALA A 12 18.165 1.262 3.182 1.00 0.20 C ATOM 176 C ALA A 12 19.150 0.103 3.326 1.00 0.17 C ATOM 177 O ALA A 12 20.183 0.237 3.937 1.00 0.21 O ATOM 178 CB ALA A 12 17.151 1.227 4.328 1.00 0.24 C ATOM 0 H ALA A 12 16.431 1.070 1.964 1.00 0.20 H new ATOM 0 HA ALA A 12 18.711 2.205 3.212 1.00 0.20 H new ATOM 0 HB1 ALA A 12 17.674 1.319 5.280 1.00 0.24 H new ATOM 0 HB2 ALA A 12 16.449 2.054 4.218 1.00 0.24 H new ATOM 0 HB3 ALA A 12 16.606 0.283 4.303 1.00 0.24 H new ATOM 184 N ARG A 13 18.844 -1.036 2.767 1.00 0.17 N ATOM 185 CA ARG A 13 19.780 -2.191 2.886 1.00 0.19 C ATOM 186 C ARG A 13 20.963 -2.015 1.925 1.00 0.19 C ATOM 187 O ARG A 13 22.102 -1.908 2.341 1.00 0.24 O ATOM 188 CB ARG A 13 19.034 -3.483 2.552 1.00 0.23 C ATOM 189 CG ARG A 13 18.254 -3.956 3.781 1.00 0.27 C ATOM 190 CD ARG A 13 17.102 -4.858 3.339 1.00 0.31 C ATOM 191 NE ARG A 13 15.913 -4.014 3.023 1.00 0.28 N ATOM 192 CZ ARG A 13 14.790 -4.569 2.707 1.00 0.30 C ATOM 193 NH1 ARG A 13 13.846 -4.652 3.583 1.00 0.40 N1+ ATOM 194 NH2 ARG A 13 14.609 -5.037 1.516 1.00 0.31 N ATOM 0 H ARG A 13 17.992 -1.217 2.236 1.00 0.17 H new ATOM 0 HA ARG A 13 20.160 -2.240 3.906 1.00 0.19 H new ATOM 0 HB2 ARG A 13 18.352 -3.316 1.718 1.00 0.23 H new ATOM 0 HB3 ARG A 13 19.740 -4.252 2.238 1.00 0.23 H new ATOM 0 HG2 ARG A 13 18.915 -4.498 4.458 1.00 0.27 H new ATOM 0 HG3 ARG A 13 17.868 -3.098 4.332 1.00 0.27 H new ATOM 0 HD2 ARG A 13 17.394 -5.439 2.464 1.00 0.31 H new ATOM 0 HD3 ARG A 13 16.858 -5.570 4.127 1.00 0.31 H new ATOM 0 HE ARG A 13 15.987 -2.997 3.057 1.00 0.28 H new ATOM 0 HH11 ARG A 13 13.988 -4.280 4.522 1.00 0.40 H new ATOM 0 HH12 ARG A 13 12.958 -5.090 3.336 1.00 0.40 H new ATOM 0 HH21 ARG A 13 15.354 -4.969 0.823 1.00 0.31 H new ATOM 0 HH22 ARG A 13 13.721 -5.475 1.269 1.00 0.31 H new HETATM 208 N CGU A 14 20.704 -1.998 0.646 1.00 0.17 N HETATM 209 CA CGU A 14 21.804 -1.850 -0.346 1.00 0.20 C HETATM 210 C CGU A 14 22.608 -0.571 -0.094 1.00 0.21 C HETATM 211 O CGU A 14 23.821 -0.585 -0.137 1.00 0.27 O HETATM 212 CB CGU A 14 21.200 -1.827 -1.753 1.00 0.19 C HETATM 213 CG CGU A 14 20.724 -3.236 -2.107 1.00 0.23 C HETATM 214 CD1 CGU A 14 19.259 -3.362 -1.709 1.00 0.23 C HETATM 215 CD2 CGU A 14 20.853 -3.491 -3.620 1.00 0.27 C HETATM 216 OE11 CGU A 14 18.435 -2.795 -2.406 1.00 0.24 O HETATM 217 OE12 CGU A 14 18.984 -4.018 -0.722 1.00 0.28 O HETATM 218 OE21 CGU A 14 21.933 -3.279 -4.144 1.00 0.32 O HETATM 219 OE22 CGU A 14 19.864 -3.904 -4.232 1.00 0.36 O HETATM 0 HG CGU A 14 21.337 -3.965 -1.577 1.00 0.23 H new HETATM 0 HB3 CGU A 14 20.367 -1.125 -1.795 1.00 0.19 H new HETATM 0 HB2 CGU A 14 21.941 -1.486 -2.476 1.00 0.19 H new HETATM 0 HA CGU A 14 22.488 -2.693 -0.247 1.00 0.20 H new ATOM 225 N LEU A 15 21.960 0.535 0.158 1.00 0.20 N ATOM 226 CA LEU A 15 22.721 1.791 0.386 1.00 0.25 C ATOM 227 C LEU A 15 23.374 1.775 1.773 1.00 0.26 C ATOM 228 O LEU A 15 24.437 2.334 1.963 1.00 0.31 O ATOM 229 CB LEU A 15 21.776 2.988 0.209 1.00 0.27 C ATOM 230 CG LEU A 15 21.578 3.254 -1.292 1.00 0.30 C ATOM 231 CD1 LEU A 15 20.482 2.341 -1.841 1.00 0.40 C ATOM 232 CD2 LEU A 15 21.178 4.708 -1.505 1.00 0.28 C ATOM 0 H LEU A 15 20.945 0.620 0.215 1.00 0.20 H new ATOM 0 HA LEU A 15 23.526 1.878 -0.344 1.00 0.25 H new ATOM 0 HB2 LEU A 15 20.817 2.783 0.684 1.00 0.27 H new ATOM 0 HB3 LEU A 15 22.191 3.870 0.696 1.00 0.27 H new ATOM 0 HG LEU A 15 22.512 3.052 -1.816 1.00 0.30 H new ATOM 0 HD11 LEU A 15 20.346 2.534 -2.905 1.00 0.40 H new ATOM 0 HD12 LEU A 15 20.769 1.300 -1.695 1.00 0.40 H new ATOM 0 HD13 LEU A 15 19.548 2.537 -1.315 1.00 0.40 H new ATOM 0 HD21 LEU A 15 21.038 4.895 -2.570 1.00 0.28 H new ATOM 0 HD22 LEU A 15 20.247 4.911 -0.976 1.00 0.28 H new ATOM 0 HD23 LEU A 15 21.962 5.361 -1.122 1.00 0.28 H new ATOM 244 N ALA A 16 22.785 1.112 2.734 1.00 0.27 N ATOM 245 CA ALA A 16 23.433 1.048 4.078 1.00 0.30 C ATOM 246 C ALA A 16 24.492 -0.059 4.048 1.00 0.27 C ATOM 247 O ALA A 16 25.522 0.039 4.682 1.00 0.35 O ATOM 248 CB ALA A 16 22.398 0.740 5.162 1.00 0.38 C ATOM 0 H ALA A 16 21.896 0.619 2.649 1.00 0.27 H new ATOM 0 HA ALA A 16 23.891 2.010 4.308 1.00 0.30 H new ATOM 0 HB1 ALA A 16 22.890 0.698 6.134 1.00 0.38 H new ATOM 0 HB2 ALA A 16 21.639 1.522 5.173 1.00 0.38 H new ATOM 0 HB3 ALA A 16 21.926 -0.220 4.952 1.00 0.38 H new ATOM 254 N ASN A 17 24.251 -1.112 3.304 1.00 0.29 N ATOM 255 CA ASN A 17 25.258 -2.212 3.234 1.00 0.40 C ATOM 256 C ASN A 17 26.517 -1.691 2.532 1.00 0.39 C ATOM 257 O ASN A 17 27.626 -2.013 2.916 1.00 0.48 O ATOM 258 CB ASN A 17 24.676 -3.408 2.463 1.00 0.53 C ATOM 259 CG ASN A 17 25.767 -4.457 2.210 1.00 0.39 C ATOM 260 OD1 ASN A 17 25.620 -5.298 1.353 1.00 0.64 O ATOM 261 ND2 ASN A 17 26.858 -4.445 2.919 1.00 0.63 N ATOM 0 H ASN A 17 23.408 -1.255 2.748 1.00 0.29 H new ATOM 0 HA ASN A 17 25.514 -2.542 4.241 1.00 0.40 H new ATOM 0 HB2 ASN A 17 23.858 -3.853 3.030 1.00 0.53 H new ATOM 0 HB3 ASN A 17 24.259 -3.070 1.514 1.00 0.53 H new ATOM 0 HD21 ASN A 17 27.583 -5.142 2.751 1.00 0.63 H new ATOM 0 HD22 ASN A 17 26.988 -3.738 3.643 1.00 0.63 H new ATOM 268 N TYR A 18 26.363 -0.871 1.521 1.00 0.36 N ATOM 269 CA TYR A 18 27.553 -0.322 0.815 1.00 0.42 C ATOM 270 C TYR A 18 28.310 0.628 1.757 1.00 0.50 C ATOM 271 O TYR A 18 28.590 1.757 1.415 1.00 0.63 O ATOM 272 CB TYR A 18 27.095 0.442 -0.435 1.00 0.40 C ATOM 273 CG TYR A 18 26.400 -0.490 -1.418 1.00 0.37 C ATOM 274 CD1 TYR A 18 26.684 -1.869 -1.431 1.00 0.61 C ATOM 275 CD2 TYR A 18 25.468 0.036 -2.328 1.00 0.51 C ATOM 276 CE1 TYR A 18 26.037 -2.709 -2.351 1.00 0.70 C ATOM 277 CE2 TYR A 18 24.823 -0.809 -3.245 1.00 0.58 C ATOM 278 CZ TYR A 18 25.109 -2.180 -3.256 1.00 0.59 C ATOM 279 OH TYR A 18 24.481 -3.012 -4.161 1.00 0.75 O ATOM 0 H TYR A 18 25.462 -0.560 1.157 1.00 0.36 H new ATOM 0 HA TYR A 18 28.213 -1.137 0.518 1.00 0.42 H new ATOM 0 HB2 TYR A 18 26.416 1.245 -0.147 1.00 0.40 H new ATOM 0 HB3 TYR A 18 27.955 0.909 -0.916 1.00 0.40 H new ATOM 0 HD1 TYR A 18 27.399 -2.280 -0.734 1.00 0.61 H new ATOM 0 HD2 TYR A 18 25.247 1.093 -2.322 1.00 0.51 H new ATOM 0 HE1 TYR A 18 26.256 -3.767 -2.361 1.00 0.70 H new ATOM 0 HE2 TYR A 18 24.106 -0.402 -3.942 1.00 0.58 H new ATOM 0 HH TYR A 18 23.568 -2.693 -4.320 1.00 0.75 H new HETATM 289 N NH2 A 19 28.651 0.213 2.944 1.00 0.48 N TER 292 NH2 A 19