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= 0.85 (180deg=-0.302) USER MOD Single : A 8 LYS NZ :NH3+ -131:sc= 0.616 (180deg=-2.42!) USER MOD Single : A 17 ASN : amide:sc= -4.67! C(o=-4.7!,f=-11!) USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 2.039 4.401 1.006 1.00 0.66 N ATOM 2 CA GLY A 1 1.724 3.086 0.374 1.00 0.58 C ATOM 3 C GLY A 1 2.672 2.020 0.927 1.00 0.45 C ATOM 4 O GLY A 1 3.683 2.327 1.528 1.00 0.51 O ATOM 0 H1 GLY A 1 1.156 4.868 1.294 1.00 0.66 H new ATOM 0 H2 GLY A 1 2.639 4.250 1.842 1.00 0.66 H new ATOM 0 H3 GLY A 1 2.542 5.003 0.323 1.00 0.66 H new ATOM 0 HA2 GLY A 1 0.689 2.810 0.578 1.00 0.58 H new ATOM 0 HA3 GLY A 1 1.828 3.156 -0.709 1.00 0.58 H new ATOM 10 N GLU A 2 2.350 0.775 0.724 1.00 0.39 N ATOM 11 CA GLU A 2 3.214 -0.335 1.229 1.00 0.33 C ATOM 12 C GLU A 2 4.403 -0.545 0.286 1.00 0.26 C ATOM 13 O GLU A 2 5.397 -1.141 0.650 1.00 0.28 O ATOM 14 CB GLU A 2 2.391 -1.630 1.329 1.00 0.42 C ATOM 15 CG GLU A 2 1.611 -1.872 0.027 1.00 0.48 C ATOM 16 CD GLU A 2 0.397 -0.943 -0.031 1.00 0.60 C ATOM 17 OE1 GLU A 2 -0.609 -1.275 0.567 1.00 0.72 O ATOM 18 OE2 GLU A 2 0.511 0.104 -0.654 1.00 0.78 O1- ATOM 0 H GLU A 2 1.515 0.472 0.223 1.00 0.39 H new ATOM 0 HA GLU A 2 3.589 -0.072 2.218 1.00 0.33 H new ATOM 0 HB2 GLU A 2 3.052 -2.474 1.526 1.00 0.42 H new ATOM 0 HB3 GLU A 2 1.699 -1.564 2.168 1.00 0.42 H new ATOM 0 HG2 GLU A 2 2.257 -1.695 -0.833 1.00 0.48 H new ATOM 0 HG3 GLU A 2 1.288 -2.912 -0.026 1.00 0.48 H new HETATM 25 N CGU A 3 4.316 -0.062 -0.923 1.00 0.26 N HETATM 26 CA CGU A 3 5.452 -0.235 -1.874 1.00 0.24 C HETATM 27 C CGU A 3 6.601 0.690 -1.452 1.00 0.20 C HETATM 28 O CGU A 3 7.762 0.350 -1.581 1.00 0.23 O HETATM 29 CB CGU A 3 4.997 0.129 -3.307 1.00 0.28 C HETATM 30 CG CGU A 3 6.199 0.027 -4.262 1.00 0.23 C HETATM 31 CD1 CGU A 3 6.742 -1.407 -4.310 1.00 0.26 C HETATM 32 CD2 CGU A 3 5.807 0.424 -5.692 1.00 0.29 C HETATM 33 OE11 CGU A 3 7.892 -1.560 -4.692 1.00 0.31 O HETATM 34 OE12 CGU A 3 6.003 -2.323 -3.992 1.00 0.37 O HETATM 35 OE21 CGU A 3 4.722 0.948 -5.879 1.00 0.46 O HETATM 36 OE22 CGU A 3 6.619 0.190 -6.583 1.00 0.32 O HETATM 0 HG CGU A 3 6.960 0.707 -3.880 1.00 0.23 H new HETATM 0 HB3 CGU A 3 4.202 -0.543 -3.631 1.00 0.28 H new HETATM 0 HB2 CGU A 3 4.587 1.139 -3.326 1.00 0.28 H new HETATM 0 HA CGU A 3 5.786 -1.273 -1.859 1.00 0.24 H new HETATM 42 N CGU A 4 6.284 1.858 -0.955 1.00 0.21 N HETATM 43 CA CGU A 4 7.347 2.810 -0.530 1.00 0.22 C HETATM 44 C CGU A 4 8.263 2.157 0.507 1.00 0.19 C HETATM 45 O CGU A 4 9.457 2.038 0.307 1.00 0.23 O HETATM 46 CB CGU A 4 6.699 4.039 0.096 1.00 0.26 C HETATM 47 CG CGU A 4 5.994 4.865 -0.987 1.00 0.34 C HETATM 48 CD1 CGU A 4 6.208 6.366 -0.728 1.00 0.46 C HETATM 49 CD2 CGU A 4 4.493 4.553 -0.954 1.00 0.43 C HETATM 50 OE11 CGU A 4 6.074 7.133 -1.665 1.00 0.45 O HETATM 51 OE12 CGU A 4 6.509 6.722 0.404 1.00 0.73 O HETATM 52 OE21 CGU A 4 4.122 3.482 -1.408 1.00 0.59 O HETATM 53 OE22 CGU A 4 3.739 5.377 -0.461 1.00 0.67 O HETATM 0 HG CGU A 4 6.408 4.610 -1.963 1.00 0.34 H new HETATM 0 HB3 CGU A 4 5.982 3.734 0.858 1.00 0.26 H new HETATM 0 HB2 CGU A 4 7.455 4.646 0.594 1.00 0.26 H new HETATM 0 HA CGU A 4 7.935 3.092 -1.403 1.00 0.22 H new ATOM 59 N LEU A 5 7.711 1.742 1.621 1.00 0.19 N ATOM 60 CA LEU A 5 8.543 1.107 2.678 1.00 0.20 C ATOM 61 C LEU A 5 9.357 -0.035 2.074 1.00 0.19 C ATOM 62 O LEU A 5 10.546 -0.144 2.297 1.00 0.27 O ATOM 63 CB LEU A 5 7.633 0.609 3.805 1.00 0.27 C ATOM 64 CG LEU A 5 6.775 -0.561 3.333 1.00 0.36 C ATOM 65 CD1 LEU A 5 7.573 -1.855 3.463 1.00 0.44 C ATOM 66 CD2 LEU A 5 5.520 -0.654 4.202 1.00 0.51 C ATOM 0 H LEU A 5 6.718 1.818 1.840 1.00 0.19 H new ATOM 0 HA LEU A 5 9.241 1.834 3.095 1.00 0.20 H new ATOM 0 HB2 LEU A 5 8.238 0.301 4.658 1.00 0.27 H new ATOM 0 HB3 LEU A 5 6.992 1.422 4.146 1.00 0.27 H new ATOM 0 HG LEU A 5 6.489 -0.408 2.292 1.00 0.36 H new ATOM 0 HD11 LEU A 5 6.963 -2.694 3.127 1.00 0.44 H new ATOM 0 HD12 LEU A 5 8.472 -1.791 2.850 1.00 0.44 H new ATOM 0 HD13 LEU A 5 7.854 -2.006 4.505 1.00 0.44 H new ATOM 0 HD21 LEU A 5 4.906 -1.489 3.866 1.00 0.51 H new ATOM 0 HD22 LEU A 5 5.808 -0.810 5.242 1.00 0.51 H new ATOM 0 HD23 LEU A 5 4.950 0.272 4.119 1.00 0.51 H new ATOM 78 N ALA A 6 8.731 -0.873 1.301 1.00 0.19 N ATOM 79 CA ALA A 6 9.464 -2.004 0.661 1.00 0.25 C ATOM 80 C ALA A 6 10.675 -1.453 -0.102 1.00 0.24 C ATOM 81 O ALA A 6 11.792 -1.908 0.068 1.00 0.32 O ATOM 82 CB ALA A 6 8.524 -2.730 -0.309 1.00 0.31 C ATOM 0 H ALA A 6 7.736 -0.825 1.082 1.00 0.19 H new ATOM 0 HA ALA A 6 9.806 -2.704 1.423 1.00 0.25 H new ATOM 0 HB1 ALA A 6 9.055 -3.558 -0.779 1.00 0.31 H new ATOM 0 HB2 ALA A 6 7.663 -3.115 0.238 1.00 0.31 H new ATOM 0 HB3 ALA A 6 8.184 -2.034 -1.076 1.00 0.31 H new HETATM 88 N CGU A 7 10.460 -0.462 -0.928 1.00 0.19 N HETATM 89 CA CGU A 7 11.586 0.137 -1.695 1.00 0.22 C HETATM 90 C CGU A 7 12.549 0.820 -0.720 1.00 0.25 C HETATM 91 O CGU A 7 13.745 0.587 -0.738 1.00 0.33 O HETATM 92 CB CGU A 7 11.027 1.173 -2.667 1.00 0.24 C HETATM 93 CG CGU A 7 10.108 0.477 -3.694 1.00 0.22 C HETATM 94 CD1 CGU A 7 9.168 1.510 -4.338 1.00 0.25 C HETATM 95 CD2 CGU A 7 10.951 -0.186 -4.803 1.00 0.27 C HETATM 96 OE11 CGU A 7 8.756 2.426 -3.647 1.00 0.41 O HETATM 97 OE12 CGU A 7 8.859 1.354 -5.511 1.00 0.30 O HETATM 98 OE21 CGU A 7 10.360 -0.835 -5.658 1.00 0.33 O HETATM 99 OE22 CGU A 7 12.161 -0.036 -4.788 1.00 0.38 O HETATM 0 HG CGU A 7 9.525 -0.284 -3.175 1.00 0.22 H new HETATM 0 HB3 CGU A 7 10.469 1.934 -2.122 1.00 0.24 H new HETATM 0 HB2 CGU A 7 11.843 1.682 -3.180 1.00 0.24 H new HETATM 0 HA CGU A 7 12.116 -0.638 -2.248 1.00 0.22 H new ATOM 105 N LYS A 8 12.024 1.656 0.140 1.00 0.23 N ATOM 106 CA LYS A 8 12.881 2.361 1.136 1.00 0.25 C ATOM 107 C LYS A 8 13.642 1.323 1.968 1.00 0.27 C ATOM 108 O LYS A 8 14.833 1.446 2.204 1.00 0.33 O ATOM 109 CB LYS A 8 11.987 3.205 2.046 1.00 0.27 C ATOM 110 CG LYS A 8 11.453 4.412 1.260 1.00 0.29 C ATOM 111 CD LYS A 8 10.178 4.946 1.925 1.00 0.34 C ATOM 112 CE LYS A 8 9.661 6.160 1.146 1.00 0.38 C ATOM 113 NZ LYS A 8 8.462 6.720 1.837 1.00 0.32 N1+ ATOM 0 H LYS A 8 11.030 1.881 0.194 1.00 0.23 H new ATOM 0 HA LYS A 8 13.597 3.007 0.628 1.00 0.25 H new ATOM 0 HB2 LYS A 8 11.158 2.604 2.418 1.00 0.27 H new ATOM 0 HB3 LYS A 8 12.551 3.544 2.915 1.00 0.27 H new ATOM 0 HG2 LYS A 8 12.209 5.196 1.222 1.00 0.29 H new ATOM 0 HG3 LYS A 8 11.243 4.122 0.230 1.00 0.29 H new ATOM 0 HD2 LYS A 8 9.416 4.167 1.951 1.00 0.34 H new ATOM 0 HD3 LYS A 8 10.384 5.225 2.958 1.00 0.34 H new ATOM 0 HE2 LYS A 8 10.440 6.919 1.075 1.00 0.38 H new ATOM 0 HE3 LYS A 8 9.404 5.870 0.127 1.00 0.38 H new ATOM 0 HZ1 LYS A 8 7.698 6.862 1.146 1.00 0.32 H new ATOM 0 HZ2 LYS A 8 8.144 6.057 2.573 1.00 0.32 H new ATOM 0 HZ3 LYS A 8 8.707 7.631 2.274 1.00 0.32 H new ATOM 127 N ALA A 9 12.959 0.297 2.403 1.00 0.26 N ATOM 128 CA ALA A 9 13.622 -0.761 3.217 1.00 0.28 C ATOM 129 C ALA A 9 14.733 -1.433 2.403 1.00 0.24 C ATOM 130 O ALA A 9 15.843 -1.592 2.877 1.00 0.24 O ATOM 131 CB ALA A 9 12.585 -1.809 3.632 1.00 0.32 C ATOM 0 H ALA A 9 11.965 0.147 2.228 1.00 0.26 H new ATOM 0 HA ALA A 9 14.059 -0.306 4.106 1.00 0.28 H new ATOM 0 HB1 ALA A 9 13.069 -2.583 4.227 1.00 0.32 H new ATOM 0 HB2 ALA A 9 11.803 -1.333 4.223 1.00 0.32 H new ATOM 0 HB3 ALA A 9 12.145 -2.258 2.742 1.00 0.32 H new HETATM 137 N CGU A 10 14.460 -1.834 1.184 1.00 0.24 N HETATM 138 CA CGU A 10 15.520 -2.492 0.384 1.00 0.23 C HETATM 139 C CGU A 10 16.621 -1.469 0.051 1.00 0.20 C HETATM 140 O CGU A 10 17.796 -1.755 0.179 1.00 0.20 O HETATM 141 CB CGU A 10 14.925 -3.081 -0.909 1.00 0.26 C HETATM 142 CG CGU A 10 16.082 -3.396 -1.859 1.00 0.25 C HETATM 143 CD1 CGU A 10 15.640 -3.425 -3.328 1.00 0.32 C HETATM 144 CD2 CGU A 10 16.716 -4.760 -1.527 1.00 0.27 C HETATM 145 OE11 CGU A 10 14.449 -3.392 -3.586 1.00 0.38 O HETATM 146 OE12 CGU A 10 16.526 -3.495 -4.177 1.00 0.35 O HETATM 147 OE21 CGU A 10 16.421 -5.302 -0.477 1.00 0.30 O HETATM 148 OE22 CGU A 10 17.501 -5.234 -2.344 1.00 0.30 O HETATM 0 HG CGU A 10 16.808 -2.595 -1.720 1.00 0.25 H new HETATM 0 HB3 CGU A 10 14.355 -3.984 -0.690 1.00 0.26 H new HETATM 0 HB2 CGU A 10 14.236 -2.373 -1.369 1.00 0.26 H new HETATM 0 HA CGU A 10 15.954 -3.307 0.963 1.00 0.23 H new ATOM 154 N PHE A 11 16.261 -0.278 -0.362 1.00 0.22 N ATOM 155 CA PHE A 11 17.301 0.747 -0.685 1.00 0.21 C ATOM 156 C PHE A 11 18.130 0.994 0.569 1.00 0.19 C ATOM 157 O PHE A 11 19.340 1.056 0.518 1.00 0.21 O ATOM 158 CB PHE A 11 16.580 2.014 -1.181 1.00 0.26 C ATOM 159 CG PHE A 11 17.285 3.302 -0.794 1.00 0.30 C ATOM 160 CD1 PHE A 11 17.354 3.711 0.547 1.00 0.38 C ATOM 161 CD2 PHE A 11 17.819 4.125 -1.798 1.00 0.33 C ATOM 162 CE1 PHE A 11 17.948 4.934 0.880 1.00 0.47 C ATOM 163 CE2 PHE A 11 18.422 5.344 -1.461 1.00 0.42 C ATOM 164 CZ PHE A 11 18.481 5.750 -0.123 1.00 0.49 C ATOM 0 H PHE A 11 15.296 0.027 -0.489 1.00 0.22 H new ATOM 0 HA PHE A 11 17.980 0.418 -1.471 1.00 0.21 H new ATOM 0 HB2 PHE A 11 16.490 1.970 -2.266 1.00 0.26 H new ATOM 0 HB3 PHE A 11 15.567 2.028 -0.778 1.00 0.26 H new ATOM 0 HD1 PHE A 11 16.948 3.080 1.324 1.00 0.38 H new ATOM 0 HD2 PHE A 11 17.765 3.818 -2.832 1.00 0.33 H new ATOM 0 HE1 PHE A 11 17.995 5.248 1.912 1.00 0.47 H new ATOM 0 HE2 PHE A 11 18.841 5.971 -2.234 1.00 0.42 H new ATOM 0 HZ PHE A 11 18.938 6.694 0.135 1.00 0.49 H new ATOM 174 N ALA A 12 17.496 1.096 1.701 1.00 0.20 N ATOM 175 CA ALA A 12 18.261 1.311 2.954 1.00 0.20 C ATOM 176 C ALA A 12 19.279 0.173 3.130 1.00 0.17 C ATOM 177 O ALA A 12 20.405 0.396 3.531 1.00 0.21 O ATOM 178 CB ALA A 12 17.293 1.331 4.140 1.00 0.24 C ATOM 0 H ALA A 12 16.484 1.040 1.811 1.00 0.20 H new ATOM 0 HA ALA A 12 18.791 2.262 2.905 1.00 0.20 H new ATOM 0 HB1 ALA A 12 17.851 1.489 5.063 1.00 0.24 H new ATOM 0 HB2 ALA A 12 16.573 2.139 4.009 1.00 0.24 H new ATOM 0 HB3 ALA A 12 16.764 0.379 4.194 1.00 0.24 H new ATOM 184 N ARG A 13 18.891 -1.043 2.822 1.00 0.17 N ATOM 185 CA ARG A 13 19.833 -2.196 2.968 1.00 0.19 C ATOM 186 C ARG A 13 21.050 -1.983 2.061 1.00 0.19 C ATOM 187 O ARG A 13 22.185 -2.020 2.508 1.00 0.24 O ATOM 188 CB ARG A 13 19.108 -3.492 2.584 1.00 0.23 C ATOM 189 CG ARG A 13 19.885 -4.709 3.107 1.00 0.27 C ATOM 190 CD ARG A 13 21.147 -4.937 2.265 1.00 0.31 C ATOM 191 NE ARG A 13 22.331 -4.374 2.985 1.00 0.28 N ATOM 192 CZ ARG A 13 23.030 -5.129 3.784 1.00 0.30 C ATOM 193 NH1 ARG A 13 24.271 -5.393 3.523 1.00 0.40 N1+ ATOM 194 NH2 ARG A 13 22.479 -5.623 4.843 1.00 0.31 N ATOM 0 H ARG A 13 17.963 -1.285 2.476 1.00 0.17 H new ATOM 0 HA ARG A 13 20.172 -2.267 4.001 1.00 0.19 H new ATOM 0 HB2 ARG A 13 18.100 -3.490 2.998 1.00 0.23 H new ATOM 0 HB3 ARG A 13 19.007 -3.554 1.500 1.00 0.23 H new ATOM 0 HG2 ARG A 13 20.159 -4.553 4.150 1.00 0.27 H new ATOM 0 HG3 ARG A 13 19.252 -5.595 3.073 1.00 0.27 H new ATOM 0 HD2 ARG A 13 21.290 -6.002 2.084 1.00 0.31 H new ATOM 0 HD3 ARG A 13 21.039 -4.460 1.291 1.00 0.31 H new ATOM 0 HE ARG A 13 22.592 -3.397 2.850 1.00 0.28 H new ATOM 0 HH11 ARG A 13 24.709 -5.009 2.686 1.00 0.40 H new ATOM 0 HH12 ARG A 13 24.810 -5.985 4.155 1.00 0.40 H new ATOM 0 HH21 ARG A 13 21.501 -5.421 5.050 1.00 0.31 H new ATOM 0 HH22 ARG A 13 23.022 -6.215 5.472 1.00 0.31 H new HETATM 208 N CGU A 14 20.827 -1.770 0.790 1.00 0.17 N HETATM 209 CA CGU A 14 21.964 -1.554 -0.143 1.00 0.20 C HETATM 210 C CGU A 14 22.591 -0.185 0.118 1.00 0.21 C HETATM 211 O CGU A 14 23.786 -0.025 0.040 1.00 0.27 O HETATM 212 CB CGU A 14 21.447 -1.621 -1.581 1.00 0.19 C HETATM 213 CG CGU A 14 21.078 -3.070 -1.900 1.00 0.23 C HETATM 214 CD1 CGU A 14 19.597 -3.271 -1.624 1.00 0.23 C HETATM 215 CD2 CGU A 14 21.344 -3.393 -3.382 1.00 0.27 C HETATM 216 OE11 CGU A 14 19.281 -3.954 -0.673 1.00 0.24 O HETATM 217 OE12 CGU A 14 18.804 -2.748 -2.387 1.00 0.28 O HETATM 218 OE21 CGU A 14 22.415 -3.063 -3.859 1.00 0.32 O HETATM 219 OE22 CGU A 14 20.464 -3.978 -4.015 1.00 0.36 O HETATM 0 HG CGU A 14 21.686 -3.728 -1.279 1.00 0.23 H new HETATM 0 HB3 CGU A 14 20.578 -0.974 -1.701 1.00 0.19 H new HETATM 0 HB2 CGU A 14 22.209 -1.263 -2.274 1.00 0.19 H new HETATM 0 HA CGU A 14 22.719 -2.325 0.012 1.00 0.20 H new ATOM 225 N LEU A 15 21.794 0.800 0.429 1.00 0.20 N ATOM 226 CA LEU A 15 22.346 2.158 0.691 1.00 0.25 C ATOM 227 C LEU A 15 23.127 2.145 2.006 1.00 0.26 C ATOM 228 O LEU A 15 24.270 2.565 2.056 1.00 0.31 O ATOM 229 CB LEU A 15 21.192 3.153 0.762 1.00 0.27 C ATOM 230 CG LEU A 15 20.606 3.409 -0.637 1.00 0.30 C ATOM 231 CD1 LEU A 15 21.160 4.707 -1.199 1.00 0.40 C ATOM 232 CD2 LEU A 15 20.917 2.273 -1.624 1.00 0.28 C ATOM 0 H LEU A 15 20.780 0.722 0.513 1.00 0.20 H new ATOM 0 HA LEU A 15 23.023 2.452 -0.111 1.00 0.25 H new ATOM 0 HB2 LEU A 15 20.415 2.769 1.422 1.00 0.27 H new ATOM 0 HB3 LEU A 15 21.541 4.092 1.193 1.00 0.27 H new ATOM 0 HG LEU A 15 19.524 3.467 -0.520 1.00 0.30 H new ATOM 0 HD11 LEU A 15 20.741 4.883 -2.190 1.00 0.40 H new ATOM 0 HD12 LEU A 15 20.892 5.533 -0.540 1.00 0.40 H new ATOM 0 HD13 LEU A 15 22.245 4.638 -1.271 1.00 0.40 H new ATOM 0 HD21 LEU A 15 20.480 2.505 -2.595 1.00 0.28 H new ATOM 0 HD22 LEU A 15 21.997 2.167 -1.728 1.00 0.28 H new ATOM 0 HD23 LEU A 15 20.495 1.340 -1.250 1.00 0.28 H new ATOM 244 N ALA A 16 22.539 1.642 3.063 1.00 0.27 N ATOM 245 CA ALA A 16 23.277 1.583 4.359 1.00 0.30 C ATOM 246 C ALA A 16 24.497 0.680 4.171 1.00 0.27 C ATOM 247 O ALA A 16 25.512 0.836 4.820 1.00 0.35 O ATOM 248 CB ALA A 16 22.365 1.008 5.447 1.00 0.38 C ATOM 0 H ALA A 16 21.588 1.273 3.084 1.00 0.27 H new ATOM 0 HA ALA A 16 23.592 2.582 4.662 1.00 0.30 H new ATOM 0 HB1 ALA A 16 22.907 0.966 6.392 1.00 0.38 H new ATOM 0 HB2 ALA A 16 21.487 1.645 5.560 1.00 0.38 H new ATOM 0 HB3 ALA A 16 22.051 0.003 5.165 1.00 0.38 H new ATOM 254 N ASN A 17 24.400 -0.251 3.260 1.00 0.29 N ATOM 255 CA ASN A 17 25.548 -1.162 2.984 1.00 0.40 C ATOM 256 C ASN A 17 26.469 -0.473 1.976 1.00 0.39 C ATOM 257 O ASN A 17 27.674 -0.624 2.020 1.00 0.48 O ATOM 258 CB ASN A 17 25.015 -2.485 2.416 1.00 0.53 C ATOM 259 CG ASN A 17 26.150 -3.480 2.167 1.00 0.39 C ATOM 260 OD1 ASN A 17 25.898 -4.661 2.059 1.00 0.64 O ATOM 261 ND2 ASN A 17 27.382 -3.070 2.060 1.00 0.63 N ATOM 0 H ASN A 17 23.570 -0.420 2.692 1.00 0.29 H new ATOM 0 HA ASN A 17 26.104 -1.378 3.896 1.00 0.40 H new ATOM 0 HB2 ASN A 17 24.295 -2.918 3.111 1.00 0.53 H new ATOM 0 HB3 ASN A 17 24.484 -2.295 1.483 1.00 0.53 H new ATOM 0 HD21 ASN A 17 28.130 -3.742 1.886 1.00 0.63 H new ATOM 0 HD22 ASN A 17 27.599 -2.077 2.150 1.00 0.63 H new ATOM 268 N TYR A 18 25.903 0.283 1.072 1.00 0.36 N ATOM 269 CA TYR A 18 26.726 1.003 0.058 1.00 0.42 C ATOM 270 C TYR A 18 27.397 2.219 0.715 1.00 0.50 C ATOM 271 O TYR A 18 28.589 2.402 0.608 1.00 0.63 O ATOM 272 CB TYR A 18 25.818 1.462 -1.090 1.00 0.40 C ATOM 273 CG TYR A 18 26.505 2.550 -1.886 1.00 0.37 C ATOM 274 CD1 TYR A 18 27.647 2.255 -2.639 1.00 0.61 C ATOM 275 CD2 TYR A 18 25.996 3.855 -1.870 1.00 0.51 C ATOM 276 CE1 TYR A 18 28.282 3.264 -3.373 1.00 0.70 C ATOM 277 CE2 TYR A 18 26.633 4.862 -2.606 1.00 0.58 C ATOM 278 CZ TYR A 18 27.774 4.566 -3.355 1.00 0.59 C ATOM 279 OH TYR A 18 28.398 5.557 -4.078 1.00 0.75 O ATOM 0 H TYR A 18 24.897 0.433 0.993 1.00 0.36 H new ATOM 0 HA TYR A 18 27.497 0.340 -0.334 1.00 0.42 H new ATOM 0 HB2 TYR A 18 25.582 0.618 -1.739 1.00 0.40 H new ATOM 0 HB3 TYR A 18 24.873 1.832 -0.692 1.00 0.40 H new ATOM 0 HD1 TYR A 18 28.039 1.249 -2.654 1.00 0.61 H new ATOM 0 HD2 TYR A 18 25.114 4.084 -1.291 1.00 0.51 H new ATOM 0 HE1 TYR A 18 29.164 3.036 -3.953 1.00 0.70 H new ATOM 0 HE2 TYR A 18 26.241 5.868 -2.594 1.00 0.58 H new ATOM 0 HH TYR A 18 27.917 6.402 -3.957 1.00 0.75 H new HETATM 289 N NH2 A 19 26.677 3.070 1.394 1.00 0.48 N TER 292 NH2 A 19