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+ -142:sc= 1.34 (180deg=-1.28!) USER MOD Single : A 8 LYS NZ :NH3+ -130:sc= 0.815 (180deg=-2.98!) USER MOD Single : A 17 ASN : amide:sc= -4.6! C(o=-4.6!,f=-18!) USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 2.498 3.590 -0.132 1.00 0.66 N ATOM 2 CA GLY A 1 3.023 3.245 1.222 1.00 0.58 C ATOM 3 C GLY A 1 3.706 1.869 1.197 1.00 0.45 C ATOM 4 O GLY A 1 4.896 1.759 1.417 1.00 0.51 O ATOM 0 H1 GLY A 1 2.636 4.605 -0.310 1.00 0.66 H new ATOM 0 H2 GLY A 1 3.008 3.040 -0.853 1.00 0.66 H new ATOM 0 H3 GLY A 1 1.484 3.365 -0.179 1.00 0.66 H new ATOM 0 HA2 GLY A 1 3.733 4.005 1.548 1.00 0.58 H new ATOM 0 HA3 GLY A 1 2.207 3.240 1.945 1.00 0.58 H new ATOM 10 N GLU A 2 2.954 0.822 0.951 1.00 0.39 N ATOM 11 CA GLU A 2 3.541 -0.559 0.936 1.00 0.33 C ATOM 12 C GLU A 2 4.765 -0.634 0.010 1.00 0.26 C ATOM 13 O GLU A 2 5.846 -1.008 0.427 1.00 0.28 O ATOM 14 CB GLU A 2 2.474 -1.547 0.455 1.00 0.42 C ATOM 15 CG GLU A 2 2.997 -2.981 0.604 1.00 0.48 C ATOM 16 CD GLU A 2 1.953 -3.969 0.080 1.00 0.60 C ATOM 17 OE1 GLU A 2 1.710 -3.962 -1.117 1.00 0.72 O ATOM 18 OE2 GLU A 2 1.414 -4.712 0.882 1.00 0.78 O1- ATOM 0 H GLU A 2 1.953 0.864 0.759 1.00 0.39 H new ATOM 0 HA GLU A 2 3.865 -0.811 1.946 1.00 0.33 H new ATOM 0 HB2 GLU A 2 1.559 -1.421 1.034 1.00 0.42 H new ATOM 0 HB3 GLU A 2 2.222 -1.347 -0.586 1.00 0.42 H new ATOM 0 HG2 GLU A 2 3.930 -3.097 0.053 1.00 0.48 H new ATOM 0 HG3 GLU A 2 3.217 -3.191 1.651 1.00 0.48 H new HETATM 25 N CGU A 3 4.618 -0.290 -1.240 1.00 0.26 N HETATM 26 CA CGU A 3 5.790 -0.355 -2.162 1.00 0.24 C HETATM 27 C CGU A 3 6.813 0.704 -1.736 1.00 0.20 C HETATM 28 O CGU A 3 8.009 0.485 -1.778 1.00 0.23 O HETATM 29 CB CGU A 3 5.329 -0.078 -3.613 1.00 0.28 C HETATM 30 CG CGU A 3 6.555 -0.082 -4.539 1.00 0.23 C HETATM 31 CD1 CGU A 3 7.263 -1.445 -4.503 1.00 0.26 C HETATM 32 CD2 CGU A 3 6.157 0.200 -5.993 1.00 0.29 C HETATM 33 OE11 CGU A 3 8.412 -1.494 -4.914 1.00 0.31 O HETATM 34 OE12 CGU A 3 6.649 -2.414 -4.093 1.00 0.37 O HETATM 35 OE21 CGU A 3 7.017 0.038 -6.853 1.00 0.46 O HETATM 36 OE22 CGU A 3 5.020 0.572 -6.229 1.00 0.32 O HETATM 0 HG CGU A 3 7.222 0.701 -4.179 1.00 0.23 H new HETATM 0 HB3 CGU A 3 4.614 -0.837 -3.932 1.00 0.28 H new HETATM 0 HB2 CGU A 3 4.819 0.884 -3.668 1.00 0.28 H new HETATM 0 HA CGU A 3 6.241 -1.346 -2.116 1.00 0.24 H new HETATM 42 N CGU A 4 6.338 1.845 -1.325 1.00 0.21 N HETATM 43 CA CGU A 4 7.239 2.945 -0.888 1.00 0.22 C HETATM 44 C CGU A 4 8.094 2.476 0.291 1.00 0.19 C HETATM 45 O CGU A 4 9.312 2.511 0.237 1.00 0.23 O HETATM 46 CB CGU A 4 6.375 4.128 -0.456 1.00 0.26 C HETATM 47 CG CGU A 4 5.709 4.777 -1.694 1.00 0.34 C HETATM 48 CD1 CGU A 4 4.818 5.935 -1.233 1.00 0.46 C HETATM 49 CD2 CGU A 4 4.834 3.745 -2.428 1.00 0.43 C HETATM 50 OE11 CGU A 4 3.710 5.669 -0.791 1.00 0.45 O HETATM 51 OE12 CGU A 4 5.263 7.066 -1.317 1.00 0.73 O HETATM 52 OE21 CGU A 4 4.860 3.738 -3.647 1.00 0.59 O HETATM 53 OE22 CGU A 4 4.154 2.976 -1.761 1.00 0.67 O HETATM 0 HG CGU A 4 6.486 5.137 -2.368 1.00 0.34 H new HETATM 0 HB3 CGU A 4 5.610 3.794 0.245 1.00 0.26 H new HETATM 0 HB2 CGU A 4 6.986 4.864 0.066 1.00 0.26 H new HETATM 0 HA CGU A 4 7.898 3.237 -1.705 1.00 0.22 H new ATOM 59 N LEU A 5 7.473 2.032 1.354 1.00 0.19 N ATOM 60 CA LEU A 5 8.258 1.559 2.524 1.00 0.20 C ATOM 61 C LEU A 5 9.154 0.398 2.089 1.00 0.19 C ATOM 62 O LEU A 5 10.334 0.367 2.387 1.00 0.27 O ATOM 63 CB LEU A 5 7.298 1.149 3.646 1.00 0.27 C ATOM 64 CG LEU A 5 6.526 -0.114 3.277 1.00 0.36 C ATOM 65 CD1 LEU A 5 7.389 -1.337 3.578 1.00 0.44 C ATOM 66 CD2 LEU A 5 5.242 -0.181 4.107 1.00 0.51 C ATOM 0 H LEU A 5 6.460 1.978 1.458 1.00 0.19 H new ATOM 0 HA LEU A 5 8.897 2.355 2.906 1.00 0.20 H new ATOM 0 HB2 LEU A 5 7.859 0.980 4.565 1.00 0.27 H new ATOM 0 HB3 LEU A 5 6.599 1.961 3.845 1.00 0.27 H new ATOM 0 HG LEU A 5 6.275 -0.096 2.216 1.00 0.36 H new ATOM 0 HD11 LEU A 5 6.841 -2.242 3.316 1.00 0.44 H new ATOM 0 HD12 LEU A 5 8.308 -1.287 2.994 1.00 0.44 H new ATOM 0 HD13 LEU A 5 7.635 -1.356 4.640 1.00 0.44 H new ATOM 0 HD21 LEU A 5 4.687 -1.082 3.847 1.00 0.51 H new ATOM 0 HD22 LEU A 5 5.495 -0.204 5.167 1.00 0.51 H new ATOM 0 HD23 LEU A 5 4.628 0.696 3.899 1.00 0.51 H new ATOM 78 N ALA A 6 8.607 -0.541 1.367 1.00 0.19 N ATOM 79 CA ALA A 6 9.428 -1.693 0.883 1.00 0.25 C ATOM 80 C ALA A 6 10.651 -1.146 0.140 1.00 0.24 C ATOM 81 O ALA A 6 11.779 -1.504 0.434 1.00 0.32 O ATOM 82 CB ALA A 6 8.590 -2.556 -0.067 1.00 0.31 C ATOM 0 H ALA A 6 7.626 -0.563 1.090 1.00 0.19 H new ATOM 0 HA ALA A 6 9.750 -2.303 1.727 1.00 0.25 H new ATOM 0 HB1 ALA A 6 9.189 -3.396 -0.420 1.00 0.31 H new ATOM 0 HB2 ALA A 6 7.713 -2.932 0.461 1.00 0.31 H new ATOM 0 HB3 ALA A 6 8.271 -1.955 -0.919 1.00 0.31 H new HETATM 88 N CGU A 7 10.438 -0.261 -0.802 1.00 0.19 N HETATM 89 CA CGU A 7 11.584 0.330 -1.541 1.00 0.22 C HETATM 90 C CGU A 7 12.504 1.018 -0.528 1.00 0.25 C HETATM 91 O CGU A 7 13.696 0.779 -0.486 1.00 0.33 O HETATM 92 CB CGU A 7 11.064 1.366 -2.541 1.00 0.24 C HETATM 93 CG CGU A 7 10.291 0.663 -3.681 1.00 0.22 C HETATM 94 CD1 CGU A 7 9.369 1.673 -4.393 1.00 0.25 C HETATM 95 CD2 CGU A 7 11.275 0.089 -4.719 1.00 0.27 C HETATM 96 OE11 CGU A 7 8.957 2.629 -3.759 1.00 0.41 O HETATM 97 OE12 CGU A 7 9.077 1.462 -5.564 1.00 0.30 O HETATM 98 OE21 CGU A 7 10.807 -0.507 -5.684 1.00 0.33 O HETATM 99 OE22 CGU A 7 12.470 0.253 -4.543 1.00 0.38 O HETATM 0 HG CGU A 7 9.700 -0.143 -3.246 1.00 0.22 H new HETATM 0 HB3 CGU A 7 10.412 2.077 -2.034 1.00 0.24 H new HETATM 0 HB2 CGU A 7 11.897 1.935 -2.953 1.00 0.24 H new HETATM 0 HA CGU A 7 12.128 -0.446 -2.080 1.00 0.22 H new ATOM 105 N LYS A 8 11.940 1.859 0.304 1.00 0.23 N ATOM 106 CA LYS A 8 12.751 2.566 1.340 1.00 0.25 C ATOM 107 C LYS A 8 13.501 1.528 2.180 1.00 0.27 C ATOM 108 O LYS A 8 14.696 1.631 2.404 1.00 0.33 O ATOM 109 CB LYS A 8 11.813 3.371 2.243 1.00 0.27 C ATOM 110 CG LYS A 8 12.628 4.317 3.139 1.00 0.29 C ATOM 111 CD LYS A 8 12.890 5.645 2.406 1.00 0.34 C ATOM 112 CE LYS A 8 14.361 5.737 1.978 1.00 0.38 C ATOM 113 NZ LYS A 8 14.469 5.466 0.511 1.00 0.32 N1+ ATOM 0 H LYS A 8 10.946 2.087 0.309 1.00 0.23 H new ATOM 0 HA LYS A 8 13.466 3.237 0.863 1.00 0.25 H new ATOM 0 HB2 LYS A 8 11.114 3.945 1.635 1.00 0.27 H new ATOM 0 HB3 LYS A 8 11.219 2.695 2.859 1.00 0.27 H new ATOM 0 HG2 LYS A 8 12.089 4.505 4.067 1.00 0.29 H new ATOM 0 HG3 LYS A 8 13.575 3.849 3.409 1.00 0.29 H new ATOM 0 HD2 LYS A 8 12.244 5.718 1.531 1.00 0.34 H new ATOM 0 HD3 LYS A 8 12.641 6.483 3.057 1.00 0.34 H new ATOM 0 HE2 LYS A 8 14.756 6.727 2.206 1.00 0.38 H new ATOM 0 HE3 LYS A 8 14.960 5.018 2.537 1.00 0.38 H new ATOM 0 HZ1 LYS A 8 15.205 4.751 0.343 1.00 0.32 H new ATOM 0 HZ2 LYS A 8 13.557 5.114 0.155 1.00 0.32 H new ATOM 0 HZ3 LYS A 8 14.720 6.344 0.013 1.00 0.32 H new ATOM 127 N ALA A 9 12.798 0.529 2.639 1.00 0.26 N ATOM 128 CA ALA A 9 13.434 -0.533 3.468 1.00 0.28 C ATOM 129 C ALA A 9 14.564 -1.214 2.688 1.00 0.24 C ATOM 130 O ALA A 9 15.663 -1.376 3.187 1.00 0.24 O ATOM 131 CB ALA A 9 12.373 -1.573 3.844 1.00 0.32 C ATOM 0 H ALA A 9 11.800 0.402 2.473 1.00 0.26 H new ATOM 0 HA ALA A 9 13.853 -0.083 4.368 1.00 0.28 H new ATOM 0 HB1 ALA A 9 12.829 -2.355 4.451 1.00 0.32 H new ATOM 0 HB2 ALA A 9 11.576 -1.091 4.411 1.00 0.32 H new ATOM 0 HB3 ALA A 9 11.958 -2.013 2.937 1.00 0.32 H new HETATM 137 N CGU A 10 14.309 -1.625 1.472 1.00 0.24 N HETATM 138 CA CGU A 10 15.363 -2.305 0.685 1.00 0.23 C HETATM 139 C CGU A 10 16.466 -1.301 0.316 1.00 0.20 C HETATM 140 O CGU A 10 17.640 -1.620 0.358 1.00 0.20 O HETATM 141 CB CGU A 10 14.730 -2.917 -0.569 1.00 0.26 C HETATM 142 CG CGU A 10 15.830 -3.311 -1.553 1.00 0.25 C HETATM 143 CD1 CGU A 10 15.221 -3.822 -2.874 1.00 0.32 C HETATM 144 CD2 CGU A 10 16.713 -4.429 -0.963 1.00 0.27 C HETATM 145 OE11 CGU A 10 14.074 -3.510 -3.144 1.00 0.38 O HETATM 146 OE12 CGU A 10 15.924 -4.521 -3.596 1.00 0.35 O HETATM 147 OE21 CGU A 10 17.688 -4.780 -1.605 1.00 0.30 O HETATM 148 OE22 CGU A 10 16.399 -4.923 0.106 1.00 0.30 O HETATM 0 HG CGU A 10 16.433 -2.423 -1.742 1.00 0.25 H new HETATM 0 HB3 CGU A 10 14.137 -3.791 -0.301 1.00 0.26 H new HETATM 0 HB2 CGU A 10 14.051 -2.202 -1.033 1.00 0.26 H new HETATM 0 HA CGU A 10 15.818 -3.102 1.274 1.00 0.23 H new ATOM 154 N PHE A 11 16.108 -0.086 -0.017 1.00 0.22 N ATOM 155 CA PHE A 11 17.148 0.933 -0.353 1.00 0.21 C ATOM 156 C PHE A 11 17.987 1.164 0.898 1.00 0.19 C ATOM 157 O PHE A 11 19.196 1.258 0.837 1.00 0.21 O ATOM 158 CB PHE A 11 16.455 2.213 -0.848 1.00 0.26 C ATOM 159 CG PHE A 11 17.056 3.475 -0.257 1.00 0.30 C ATOM 160 CD1 PHE A 11 16.946 3.743 1.113 1.00 0.38 C ATOM 161 CD2 PHE A 11 17.679 4.406 -1.098 1.00 0.33 C ATOM 162 CE1 PHE A 11 17.454 4.934 1.641 1.00 0.47 C ATOM 163 CE2 PHE A 11 18.193 5.596 -0.566 1.00 0.42 C ATOM 164 CZ PHE A 11 18.076 5.862 0.802 1.00 0.49 C ATOM 0 H PHE A 11 15.144 0.243 -0.070 1.00 0.22 H new ATOM 0 HA PHE A 11 17.808 0.599 -1.154 1.00 0.21 H new ATOM 0 HB2 PHE A 11 16.522 2.259 -1.935 1.00 0.26 H new ATOM 0 HB3 PHE A 11 15.396 2.168 -0.595 1.00 0.26 H new ATOM 0 HD1 PHE A 11 16.467 3.027 1.764 1.00 0.38 H new ATOM 0 HD2 PHE A 11 17.763 4.207 -2.156 1.00 0.33 H new ATOM 0 HE1 PHE A 11 17.365 5.137 2.698 1.00 0.47 H new ATOM 0 HE2 PHE A 11 18.681 6.309 -1.214 1.00 0.42 H new ATOM 0 HZ PHE A 11 18.466 6.783 1.209 1.00 0.49 H new ATOM 174 N ALA A 12 17.356 1.199 2.043 1.00 0.20 N ATOM 175 CA ALA A 12 18.120 1.378 3.304 1.00 0.20 C ATOM 176 C ALA A 12 19.101 0.217 3.423 1.00 0.17 C ATOM 177 O ALA A 12 20.119 0.313 4.070 1.00 0.21 O ATOM 178 CB ALA A 12 17.156 1.372 4.496 1.00 0.24 C ATOM 0 H ALA A 12 16.346 1.111 2.155 1.00 0.20 H new ATOM 0 HA ALA A 12 18.656 2.327 3.297 1.00 0.20 H new ATOM 0 HB1 ALA A 12 17.719 1.503 5.420 1.00 0.24 H new ATOM 0 HB2 ALA A 12 16.440 2.186 4.389 1.00 0.24 H new ATOM 0 HB3 ALA A 12 16.623 0.422 4.528 1.00 0.24 H new ATOM 184 N ARG A 13 18.801 -0.879 2.779 1.00 0.17 N ATOM 185 CA ARG A 13 19.713 -2.052 2.828 1.00 0.19 C ATOM 186 C ARG A 13 20.809 -1.873 1.770 1.00 0.19 C ATOM 187 O ARG A 13 21.983 -1.759 2.092 1.00 0.24 O ATOM 188 CB ARG A 13 18.905 -3.324 2.534 1.00 0.23 C ATOM 189 CG ARG A 13 19.501 -4.524 3.283 1.00 0.27 C ATOM 190 CD ARG A 13 20.601 -5.183 2.438 1.00 0.31 C ATOM 191 NE ARG A 13 21.884 -4.431 2.596 1.00 0.28 N ATOM 192 CZ ARG A 13 22.307 -4.094 3.770 1.00 0.30 C ATOM 193 NH1 ARG A 13 22.457 -4.988 4.691 1.00 0.40 N1+ ATOM 194 NH2 ARG A 13 22.576 -2.858 4.009 1.00 0.31 N ATOM 0 H ARG A 13 17.959 -1.010 2.219 1.00 0.17 H new ATOM 0 HA ARG A 13 20.171 -2.135 3.813 1.00 0.19 H new ATOM 0 HB2 ARG A 13 17.867 -3.180 2.833 1.00 0.23 H new ATOM 0 HB3 ARG A 13 18.903 -3.521 1.462 1.00 0.23 H new ATOM 0 HG2 ARG A 13 19.912 -4.198 4.238 1.00 0.27 H new ATOM 0 HG3 ARG A 13 18.718 -5.250 3.504 1.00 0.27 H new ATOM 0 HD2 ARG A 13 20.737 -6.220 2.747 1.00 0.31 H new ATOM 0 HD3 ARG A 13 20.305 -5.199 1.389 1.00 0.31 H new ATOM 0 HE ARG A 13 22.430 -4.182 1.771 1.00 0.28 H new ATOM 0 HH11 ARG A 13 22.241 -5.965 4.493 1.00 0.40 H new ATOM 0 HH12 ARG A 13 22.791 -4.717 5.616 1.00 0.40 H new ATOM 0 HH21 ARG A 13 22.455 -2.159 3.276 1.00 0.31 H new ATOM 0 HH22 ARG A 13 22.911 -2.578 4.931 1.00 0.31 H new HETATM 208 N CGU A 14 20.432 -1.837 0.513 1.00 0.17 N HETATM 209 CA CGU A 14 21.434 -1.673 -0.580 1.00 0.20 C HETATM 210 C CGU A 14 22.281 -0.416 -0.348 1.00 0.21 C HETATM 211 O CGU A 14 23.474 -0.420 -0.576 1.00 0.27 O HETATM 212 CB CGU A 14 20.713 -1.559 -1.933 1.00 0.19 C HETATM 213 CG CGU A 14 19.746 -2.746 -2.130 1.00 0.23 C HETATM 214 CD1 CGU A 14 18.593 -2.306 -3.056 1.00 0.23 C HETATM 215 CD2 CGU A 14 20.489 -3.946 -2.762 1.00 0.27 C HETATM 216 OE11 CGU A 14 18.229 -3.065 -3.945 1.00 0.24 O HETATM 217 OE12 CGU A 14 18.079 -1.221 -2.851 1.00 0.28 O HETATM 218 OE21 CGU A 14 19.824 -4.908 -3.137 1.00 0.32 O HETATM 219 OE22 CGU A 14 21.703 -3.894 -2.855 1.00 0.36 O HETATM 0 HG CGU A 14 19.351 -3.052 -1.161 1.00 0.23 H new HETATM 0 HB3 CGU A 14 20.161 -0.620 -1.980 1.00 0.19 H new HETATM 0 HB2 CGU A 14 21.444 -1.539 -2.741 1.00 0.19 H new HETATM 0 HA CGU A 14 22.088 -2.545 -0.584 1.00 0.20 H new ATOM 225 N LEU A 15 21.682 0.663 0.092 1.00 0.20 N ATOM 226 CA LEU A 15 22.464 1.904 0.315 1.00 0.25 C ATOM 227 C LEU A 15 23.210 1.827 1.654 1.00 0.26 C ATOM 228 O LEU A 15 24.216 2.485 1.846 1.00 0.31 O ATOM 229 CB LEU A 15 21.508 3.106 0.262 1.00 0.27 C ATOM 230 CG LEU A 15 21.243 3.473 -1.205 1.00 0.30 C ATOM 231 CD1 LEU A 15 20.124 2.596 -1.767 1.00 0.40 C ATOM 232 CD2 LEU A 15 20.835 4.940 -1.293 1.00 0.28 C ATOM 0 H LEU A 15 20.687 0.732 0.304 1.00 0.20 H new ATOM 0 HA LEU A 15 23.216 2.022 -0.465 1.00 0.25 H new ATOM 0 HB2 LEU A 15 20.571 2.864 0.764 1.00 0.27 H new ATOM 0 HB3 LEU A 15 21.942 3.955 0.790 1.00 0.27 H new ATOM 0 HG LEU A 15 22.150 3.309 -1.787 1.00 0.30 H new ATOM 0 HD11 LEU A 15 19.941 2.862 -2.808 1.00 0.40 H new ATOM 0 HD12 LEU A 15 20.418 1.548 -1.706 1.00 0.40 H new ATOM 0 HD13 LEU A 15 19.214 2.752 -1.188 1.00 0.40 H new ATOM 0 HD21 LEU A 15 20.646 5.203 -2.334 1.00 0.28 H new ATOM 0 HD22 LEU A 15 19.930 5.102 -0.708 1.00 0.28 H new ATOM 0 HD23 LEU A 15 21.637 5.565 -0.900 1.00 0.28 H new ATOM 244 N ALA A 16 22.764 1.000 2.566 1.00 0.27 N ATOM 245 CA ALA A 16 23.499 0.873 3.861 1.00 0.30 C ATOM 246 C ALA A 16 24.750 0.019 3.625 1.00 0.27 C ATOM 247 O ALA A 16 25.786 0.246 4.212 1.00 0.35 O ATOM 248 CB ALA A 16 22.611 0.205 4.915 1.00 0.38 C ATOM 0 H ALA A 16 21.934 0.415 2.472 1.00 0.27 H new ATOM 0 HA ALA A 16 23.777 1.863 4.223 1.00 0.30 H new ATOM 0 HB1 ALA A 16 23.160 0.120 5.853 1.00 0.38 H new ATOM 0 HB2 ALA A 16 21.717 0.808 5.072 1.00 0.38 H new ATOM 0 HB3 ALA A 16 22.323 -0.789 4.571 1.00 0.38 H new ATOM 254 N ASN A 17 24.661 -0.954 2.750 1.00 0.29 N ATOM 255 CA ASN A 17 25.853 -1.809 2.458 1.00 0.40 C ATOM 256 C ASN A 17 26.612 -1.225 1.263 1.00 0.39 C ATOM 257 O ASN A 17 27.572 -1.795 0.786 1.00 0.48 O ATOM 258 CB ASN A 17 25.414 -3.250 2.150 1.00 0.53 C ATOM 259 CG ASN A 17 24.509 -3.283 0.918 1.00 0.39 C ATOM 260 OD1 ASN A 17 23.359 -3.664 1.006 1.00 0.64 O ATOM 261 ND2 ASN A 17 24.983 -2.913 -0.235 1.00 0.63 N ATOM 0 H ASN A 17 23.818 -1.192 2.228 1.00 0.29 H new ATOM 0 HA ASN A 17 26.505 -1.827 3.331 1.00 0.40 H new ATOM 0 HB2 ASN A 17 26.291 -3.875 1.981 1.00 0.53 H new ATOM 0 HB3 ASN A 17 24.886 -3.667 3.008 1.00 0.53 H new ATOM 0 HD21 ASN A 17 24.389 -2.943 -1.064 1.00 0.63 H new ATOM 0 HD22 ASN A 17 25.948 -2.593 -0.311 1.00 0.63 H new ATOM 268 N TYR A 18 26.175 -0.099 0.765 1.00 0.36 N ATOM 269 CA TYR A 18 26.854 0.528 -0.410 1.00 0.42 C ATOM 270 C TYR A 18 28.198 1.143 0.016 1.00 0.50 C ATOM 271 O TYR A 18 29.209 0.929 -0.619 1.00 0.63 O ATOM 272 CB TYR A 18 25.948 1.621 -0.985 1.00 0.40 C ATOM 273 CG TYR A 18 26.520 2.126 -2.292 1.00 0.37 C ATOM 274 CD1 TYR A 18 27.410 3.211 -2.300 1.00 0.61 C ATOM 275 CD2 TYR A 18 26.159 1.509 -3.498 1.00 0.51 C ATOM 276 CE1 TYR A 18 27.937 3.674 -3.514 1.00 0.70 C ATOM 277 CE2 TYR A 18 26.687 1.976 -4.710 1.00 0.58 C ATOM 278 CZ TYR A 18 27.574 3.056 -4.716 1.00 0.59 C ATOM 279 OH TYR A 18 28.094 3.511 -5.908 1.00 0.75 O ATOM 0 H TYR A 18 25.372 0.418 1.123 1.00 0.36 H new ATOM 0 HA TYR A 18 27.043 -0.235 -1.166 1.00 0.42 H new ATOM 0 HB2 TYR A 18 24.944 1.227 -1.145 1.00 0.40 H new ATOM 0 HB3 TYR A 18 25.859 2.443 -0.275 1.00 0.40 H new ATOM 0 HD1 TYR A 18 27.689 3.689 -1.372 1.00 0.61 H new ATOM 0 HD2 TYR A 18 25.474 0.674 -3.493 1.00 0.51 H new ATOM 0 HE1 TYR A 18 28.623 4.508 -3.521 1.00 0.70 H new ATOM 0 HE2 TYR A 18 26.408 1.501 -5.639 1.00 0.58 H new ATOM 0 HH TYR A 18 27.741 2.972 -6.646 1.00 0.75 H new HETATM 289 N NH2 A 19 28.254 1.919 1.064 1.00 0.48 N TER 292 NH2 A 19