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+ -116:sc= 0.965 (180deg=-2.81!) USER MOD Single : A 8 LYS NZ :NH3+ -114:sc= -0.438! (180deg=-1.82!) USER MOD Single : A 17 ASN : amide:sc= -0.399 K(o=-0.4,f=-3.3!) USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 3.418 5.176 1.394 1.00 0.66 N ATOM 2 CA GLY A 1 2.575 4.121 0.754 1.00 0.58 C ATOM 3 C GLY A 1 3.150 2.743 1.091 1.00 0.45 C ATOM 4 O GLY A 1 4.144 2.634 1.783 1.00 0.51 O ATOM 0 H1 GLY A 1 2.853 5.691 2.100 1.00 0.66 H new ATOM 0 H2 GLY A 1 4.235 4.732 1.861 1.00 0.66 H new ATOM 0 H3 GLY A 1 3.753 5.840 0.668 1.00 0.66 H new ATOM 0 HA2 GLY A 1 1.547 4.196 1.108 1.00 0.58 H new ATOM 0 HA3 GLY A 1 2.551 4.264 -0.326 1.00 0.58 H new ATOM 10 N GLU A 2 2.544 1.697 0.595 1.00 0.39 N ATOM 11 CA GLU A 2 3.055 0.319 0.869 1.00 0.33 C ATOM 12 C GLU A 2 4.281 0.043 -0.008 1.00 0.26 C ATOM 13 O GLU A 2 5.252 -0.542 0.428 1.00 0.28 O ATOM 14 CB GLU A 2 1.958 -0.720 0.565 1.00 0.42 C ATOM 15 CG GLU A 2 0.886 -0.131 -0.372 1.00 0.48 C ATOM 16 CD GLU A 2 1.507 0.257 -1.718 1.00 0.60 C ATOM 17 OE1 GLU A 2 2.025 1.362 -1.814 1.00 0.72 O ATOM 18 OE2 GLU A 2 1.463 -0.555 -2.623 1.00 0.78 O1- ATOM 0 H GLU A 2 1.711 1.737 0.008 1.00 0.39 H new ATOM 0 HA GLU A 2 3.335 0.245 1.920 1.00 0.33 H new ATOM 0 HB2 GLU A 2 2.404 -1.602 0.105 1.00 0.42 H new ATOM 0 HB3 GLU A 2 1.493 -1.047 1.495 1.00 0.42 H new ATOM 0 HG2 GLU A 2 0.090 -0.860 -0.528 1.00 0.48 H new ATOM 0 HG3 GLU A 2 0.430 0.744 0.091 1.00 0.48 H new HETATM 25 N CGU A 3 4.244 0.464 -1.240 1.00 0.26 N HETATM 26 CA CGU A 3 5.402 0.236 -2.147 1.00 0.24 C HETATM 27 C CGU A 3 6.547 1.171 -1.734 1.00 0.20 C HETATM 28 O CGU A 3 7.711 0.870 -1.927 1.00 0.23 O HETATM 29 CB CGU A 3 4.971 0.546 -3.601 1.00 0.28 C HETATM 30 CG CGU A 3 6.186 0.435 -4.534 1.00 0.23 C HETATM 31 CD1 CGU A 3 6.784 -0.976 -4.488 1.00 0.26 C HETATM 32 CD2 CGU A 3 5.793 0.729 -5.989 1.00 0.29 C HETATM 33 OE11 CGU A 3 7.944 -1.107 -4.849 1.00 0.31 O HETATM 34 OE12 CGU A 3 6.079 -1.899 -4.122 1.00 0.37 O HETATM 35 OE21 CGU A 3 6.651 0.559 -6.848 1.00 0.46 O HETATM 36 OE22 CGU A 3 4.660 1.112 -6.225 1.00 0.32 O HETATM 0 HG CGU A 3 6.917 1.166 -4.189 1.00 0.23 H new HETATM 0 HB3 CGU A 3 4.193 -0.149 -3.916 1.00 0.28 H new HETATM 0 HB2 CGU A 3 4.546 1.548 -3.659 1.00 0.28 H new HETATM 0 HA CGU A 3 5.736 -0.800 -2.081 1.00 0.24 H new HETATM 42 N CGU A 4 6.220 2.298 -1.163 1.00 0.21 N HETATM 43 CA CGU A 4 7.271 3.265 -0.729 1.00 0.22 C HETATM 44 C CGU A 4 8.133 2.647 0.375 1.00 0.19 C HETATM 45 O CGU A 4 9.339 2.543 0.245 1.00 0.23 O HETATM 46 CB CGU A 4 6.600 4.533 -0.198 1.00 0.26 C HETATM 47 CG CGU A 4 6.623 5.620 -1.280 1.00 0.34 C HETATM 48 CD1 CGU A 4 8.048 6.180 -1.412 1.00 0.46 C HETATM 49 CD2 CGU A 4 5.670 6.758 -0.887 1.00 0.43 C HETATM 50 OE11 CGU A 4 8.610 6.576 -0.400 1.00 0.45 O HETATM 51 OE12 CGU A 4 8.558 6.202 -2.519 1.00 0.73 O HETATM 52 OE21 CGU A 4 4.613 6.460 -0.346 1.00 0.59 O HETATM 53 OE22 CGU A 4 6.006 7.903 -1.135 1.00 0.67 O HETATM 0 HG CGU A 4 6.307 5.189 -2.230 1.00 0.34 H new HETATM 0 HB3 CGU A 4 5.572 4.318 0.093 1.00 0.26 H new HETATM 0 HB2 CGU A 4 7.118 4.884 0.695 1.00 0.26 H new HETATM 0 HA CGU A 4 7.906 3.509 -1.581 1.00 0.22 H new ATOM 59 N LEU A 5 7.528 2.240 1.464 1.00 0.19 N ATOM 60 CA LEU A 5 8.316 1.637 2.572 1.00 0.20 C ATOM 61 C LEU A 5 9.177 0.497 2.028 1.00 0.19 C ATOM 62 O LEU A 5 10.356 0.412 2.310 1.00 0.27 O ATOM 63 CB LEU A 5 7.360 1.145 3.663 1.00 0.27 C ATOM 64 CG LEU A 5 6.532 -0.035 3.167 1.00 0.36 C ATOM 65 CD1 LEU A 5 7.329 -1.323 3.357 1.00 0.44 C ATOM 66 CD2 LEU A 5 5.234 -0.121 3.972 1.00 0.51 C ATOM 0 H LEU A 5 6.523 2.301 1.629 1.00 0.19 H new ATOM 0 HA LEU A 5 8.981 2.382 3.009 1.00 0.20 H new ATOM 0 HB2 LEU A 5 7.929 0.851 4.545 1.00 0.27 H new ATOM 0 HB3 LEU A 5 6.699 1.957 3.966 1.00 0.27 H new ATOM 0 HG LEU A 5 6.298 0.101 2.111 1.00 0.36 H new ATOM 0 HD11 LEU A 5 6.741 -2.170 3.004 1.00 0.44 H new ATOM 0 HD12 LEU A 5 8.257 -1.264 2.789 1.00 0.44 H new ATOM 0 HD13 LEU A 5 7.558 -1.456 4.414 1.00 0.44 H new ATOM 0 HD21 LEU A 5 4.641 -0.965 3.618 1.00 0.51 H new ATOM 0 HD22 LEU A 5 5.469 -0.260 5.027 1.00 0.51 H new ATOM 0 HD23 LEU A 5 4.666 0.800 3.845 1.00 0.51 H new ATOM 78 N ALA A 6 8.600 -0.362 1.239 1.00 0.19 N ATOM 79 CA ALA A 6 9.380 -1.492 0.653 1.00 0.25 C ATOM 80 C ALA A 6 10.597 -0.933 -0.093 1.00 0.24 C ATOM 81 O ALA A 6 11.729 -1.309 0.165 1.00 0.32 O ATOM 82 CB ALA A 6 8.490 -2.268 -0.323 1.00 0.31 C ATOM 0 H ALA A 6 7.616 -0.333 0.971 1.00 0.19 H new ATOM 0 HA ALA A 6 9.716 -2.159 1.447 1.00 0.25 H new ATOM 0 HB1 ALA A 6 9.056 -3.094 -0.753 1.00 0.31 H new ATOM 0 HB2 ALA A 6 7.623 -2.660 0.208 1.00 0.31 H new ATOM 0 HB3 ALA A 6 8.157 -1.603 -1.120 1.00 0.31 H new HETATM 88 N CGU A 7 10.369 -0.024 -1.009 1.00 0.19 N HETATM 89 CA CGU A 7 11.498 0.578 -1.766 1.00 0.22 C HETATM 90 C CGU A 7 12.478 1.207 -0.777 1.00 0.25 C HETATM 91 O CGU A 7 13.666 0.943 -0.807 1.00 0.33 O HETATM 92 CB CGU A 7 10.953 1.656 -2.702 1.00 0.24 C HETATM 93 CG CGU A 7 10.073 1.004 -3.793 1.00 0.22 C HETATM 94 CD1 CGU A 7 9.174 2.066 -4.448 1.00 0.25 C HETATM 95 CD2 CGU A 7 10.957 0.371 -4.885 1.00 0.27 C HETATM 96 OE11 CGU A 7 8.778 1.859 -5.587 1.00 0.41 O HETATM 97 OE12 CGU A 7 8.881 3.058 -3.801 1.00 0.30 O HETATM 98 OE21 CGU A 7 12.166 0.513 -4.815 1.00 0.33 O HETATM 99 OE22 CGU A 7 10.397 -0.246 -5.785 1.00 0.38 O HETATM 0 HG CGU A 7 9.461 0.235 -3.323 1.00 0.22 H new HETATM 0 HB3 CGU A 7 10.369 2.381 -2.136 1.00 0.24 H new HETATM 0 HB2 CGU A 7 11.777 2.201 -3.163 1.00 0.24 H new HETATM 0 HA CGU A 7 12.008 -0.187 -2.351 1.00 0.22 H new ATOM 105 N LYS A 8 11.980 2.029 0.110 1.00 0.23 N ATOM 106 CA LYS A 8 12.869 2.672 1.119 1.00 0.25 C ATOM 107 C LYS A 8 13.562 1.581 1.944 1.00 0.27 C ATOM 108 O LYS A 8 14.759 1.619 2.173 1.00 0.33 O ATOM 109 CB LYS A 8 12.027 3.559 2.043 1.00 0.27 C ATOM 110 CG LYS A 8 11.363 4.686 1.238 1.00 0.29 C ATOM 111 CD LYS A 8 12.431 5.664 0.732 1.00 0.34 C ATOM 112 CE LYS A 8 11.774 6.978 0.296 1.00 0.38 C ATOM 113 NZ LYS A 8 10.949 6.741 -0.926 1.00 0.32 N1+ ATOM 0 H LYS A 8 10.994 2.282 0.178 1.00 0.23 H new ATOM 0 HA LYS A 8 13.620 3.282 0.617 1.00 0.25 H new ATOM 0 HB2 LYS A 8 11.264 2.959 2.539 1.00 0.27 H new ATOM 0 HB3 LYS A 8 12.657 3.983 2.825 1.00 0.27 H new ATOM 0 HG2 LYS A 8 10.812 4.267 0.396 1.00 0.29 H new ATOM 0 HG3 LYS A 8 10.640 5.213 1.861 1.00 0.29 H new ATOM 0 HD2 LYS A 8 13.161 5.856 1.518 1.00 0.34 H new ATOM 0 HD3 LYS A 8 12.972 5.223 -0.105 1.00 0.34 H new ATOM 0 HE2 LYS A 8 11.149 7.369 1.099 1.00 0.38 H new ATOM 0 HE3 LYS A 8 12.538 7.729 0.092 1.00 0.38 H new ATOM 0 HZ1 LYS A 8 11.363 7.255 -1.730 1.00 0.32 H new ATOM 0 HZ2 LYS A 8 10.929 5.723 -1.139 1.00 0.32 H new ATOM 0 HZ3 LYS A 8 9.980 7.080 -0.761 1.00 0.32 H new ATOM 127 N ALA A 9 12.809 0.607 2.388 1.00 0.26 N ATOM 128 CA ALA A 9 13.396 -0.497 3.201 1.00 0.28 C ATOM 129 C ALA A 9 14.475 -1.241 2.402 1.00 0.24 C ATOM 130 O ALA A 9 15.557 -1.496 2.901 1.00 0.24 O ATOM 131 CB ALA A 9 12.287 -1.477 3.597 1.00 0.32 C ATOM 0 H ALA A 9 11.806 0.530 2.220 1.00 0.26 H new ATOM 0 HA ALA A 9 13.855 -0.072 4.094 1.00 0.28 H new ATOM 0 HB1 ALA A 9 12.712 -2.286 4.192 1.00 0.32 H new ATOM 0 HB2 ALA A 9 11.531 -0.954 4.183 1.00 0.32 H new ATOM 0 HB3 ALA A 9 11.828 -1.889 2.698 1.00 0.32 H new HETATM 137 N CGU A 10 14.204 -1.600 1.171 1.00 0.24 N HETATM 138 CA CGU A 10 15.227 -2.329 0.384 1.00 0.23 C HETATM 139 C CGU A 10 16.401 -1.385 0.077 1.00 0.20 C HETATM 140 O CGU A 10 17.552 -1.755 0.209 1.00 0.20 O HETATM 141 CB CGU A 10 14.599 -2.867 -0.916 1.00 0.26 C HETATM 142 CG CGU A 10 15.726 -3.227 -1.888 1.00 0.25 C HETATM 143 CD1 CGU A 10 15.223 -3.316 -3.337 1.00 0.32 C HETATM 144 CD2 CGU A 10 16.356 -4.585 -1.512 1.00 0.27 C HETATM 145 OE11 CGU A 10 16.067 -3.467 -4.217 1.00 0.38 O HETATM 146 OE12 CGU A 10 14.025 -3.241 -3.550 1.00 0.35 O HETATM 147 OE21 CGU A 10 16.955 -5.202 -2.389 1.00 0.30 O HETATM 148 OE22 CGU A 10 16.248 -4.981 -0.365 1.00 0.30 O HETATM 0 HG CGU A 10 16.468 -2.432 -1.815 1.00 0.25 H new HETATM 0 HB3 CGU A 10 13.986 -3.743 -0.706 1.00 0.26 H new HETATM 0 HB2 CGU A 10 13.943 -2.117 -1.358 1.00 0.26 H new HETATM 0 HA CGU A 10 15.601 -3.177 0.958 1.00 0.23 H new ATOM 154 N PHE A 11 16.127 -0.164 -0.312 1.00 0.22 N ATOM 155 CA PHE A 11 17.234 0.798 -0.604 1.00 0.21 C ATOM 156 C PHE A 11 18.035 1.007 0.680 1.00 0.19 C ATOM 157 O PHE A 11 19.249 1.075 0.666 1.00 0.21 O ATOM 158 CB PHE A 11 16.608 2.104 -1.133 1.00 0.26 C ATOM 159 CG PHE A 11 17.266 3.343 -0.559 1.00 0.30 C ATOM 160 CD1 PHE A 11 17.138 3.646 0.801 1.00 0.38 C ATOM 161 CD2 PHE A 11 17.964 4.213 -1.403 1.00 0.33 C ATOM 162 CE1 PHE A 11 17.708 4.815 1.318 1.00 0.47 C ATOM 163 CE2 PHE A 11 18.539 5.380 -0.884 1.00 0.42 C ATOM 164 CZ PHE A 11 18.408 5.682 0.475 1.00 0.49 C ATOM 0 H PHE A 11 15.186 0.207 -0.440 1.00 0.22 H new ATOM 0 HA PHE A 11 17.918 0.424 -1.366 1.00 0.21 H new ATOM 0 HB2 PHE A 11 16.688 2.126 -2.220 1.00 0.26 H new ATOM 0 HB3 PHE A 11 15.545 2.117 -0.891 1.00 0.26 H new ATOM 0 HD1 PHE A 11 16.598 2.976 1.454 1.00 0.38 H new ATOM 0 HD2 PHE A 11 18.060 3.985 -2.454 1.00 0.33 H new ATOM 0 HE1 PHE A 11 17.607 5.047 2.368 1.00 0.47 H new ATOM 0 HE2 PHE A 11 19.084 6.048 -1.535 1.00 0.42 H new ATOM 0 HZ PHE A 11 18.848 6.585 0.873 1.00 0.49 H new ATOM 174 N ALA A 12 17.363 1.074 1.798 1.00 0.20 N ATOM 175 CA ALA A 12 18.075 1.256 3.090 1.00 0.20 C ATOM 176 C ALA A 12 19.107 0.141 3.274 1.00 0.17 C ATOM 177 O ALA A 12 20.142 0.345 3.868 1.00 0.21 O ATOM 178 CB ALA A 12 17.060 1.210 4.234 1.00 0.24 C ATOM 0 H ALA A 12 16.348 1.010 1.869 1.00 0.20 H new ATOM 0 HA ALA A 12 18.586 2.219 3.091 1.00 0.20 H new ATOM 0 HB1 ALA A 12 17.577 1.343 5.184 1.00 0.24 H new ATOM 0 HB2 ALA A 12 16.329 2.008 4.104 1.00 0.24 H new ATOM 0 HB3 ALA A 12 16.550 0.246 4.230 1.00 0.24 H new ATOM 184 N ARG A 13 18.839 -1.039 2.772 1.00 0.17 N ATOM 185 CA ARG A 13 19.824 -2.149 2.939 1.00 0.19 C ATOM 186 C ARG A 13 20.992 -1.966 1.959 1.00 0.19 C ATOM 187 O ARG A 13 22.125 -1.777 2.364 1.00 0.24 O ATOM 188 CB ARG A 13 19.133 -3.493 2.682 1.00 0.23 C ATOM 189 CG ARG A 13 20.117 -4.631 2.975 1.00 0.27 C ATOM 190 CD ARG A 13 19.418 -5.981 2.796 1.00 0.31 C ATOM 191 NE ARG A 13 20.367 -7.075 3.167 1.00 0.28 N ATOM 192 CZ ARG A 13 19.930 -8.276 3.382 1.00 0.30 C ATOM 193 NH1 ARG A 13 19.659 -8.656 4.586 1.00 0.40 N1+ ATOM 194 NH2 ARG A 13 19.769 -9.092 2.394 1.00 0.31 N ATOM 0 H ARG A 13 17.990 -1.279 2.260 1.00 0.17 H new ATOM 0 HA ARG A 13 20.212 -2.133 3.957 1.00 0.19 H new ATOM 0 HB2 ARG A 13 18.250 -3.588 3.314 1.00 0.23 H new ATOM 0 HB3 ARG A 13 18.792 -3.548 1.648 1.00 0.23 H new ATOM 0 HG2 ARG A 13 20.975 -4.564 2.306 1.00 0.27 H new ATOM 0 HG3 ARG A 13 20.499 -4.541 3.992 1.00 0.27 H new ATOM 0 HD2 ARG A 13 18.526 -6.029 3.421 1.00 0.31 H new ATOM 0 HD3 ARG A 13 19.091 -6.101 1.763 1.00 0.31 H new ATOM 0 HE ARG A 13 21.364 -6.875 3.251 1.00 0.28 H new ATOM 0 HH11 ARG A 13 19.789 -8.011 5.366 1.00 0.40 H new ATOM 0 HH12 ARG A 13 19.315 -9.601 4.757 1.00 0.40 H new ATOM 0 HH21 ARG A 13 19.986 -8.791 1.444 1.00 0.31 H new ATOM 0 HH22 ARG A 13 19.425 -10.037 2.564 1.00 0.31 H new HETATM 208 N CGU A 14 20.731 -2.023 0.679 1.00 0.17 N HETATM 209 CA CGU A 14 21.825 -1.862 -0.321 1.00 0.20 C HETATM 210 C CGU A 14 22.566 -0.542 -0.103 1.00 0.21 C HETATM 211 O CGU A 14 23.768 -0.467 -0.271 1.00 0.27 O HETATM 212 CB CGU A 14 21.220 -1.889 -1.731 1.00 0.19 C HETATM 213 CG CGU A 14 20.770 -3.317 -2.067 1.00 0.23 C HETATM 214 CD1 CGU A 14 19.315 -3.481 -1.651 1.00 0.23 C HETATM 215 CD2 CGU A 14 20.876 -3.586 -3.583 1.00 0.27 C HETATM 216 OE11 CGU A 14 19.074 -4.103 -0.635 1.00 0.24 O HETATM 217 OE12 CGU A 14 18.463 -2.982 -2.369 1.00 0.28 O HETATM 218 OE21 CGU A 14 21.893 -3.239 -4.157 1.00 0.32 O HETATM 219 OE22 CGU A 14 19.931 -4.146 -4.145 1.00 0.36 O HETATM 0 HG CGU A 14 21.413 -4.019 -1.536 1.00 0.23 H new HETATM 0 HB3 CGU A 14 20.372 -1.206 -1.788 1.00 0.19 H new HETATM 0 HB2 CGU A 14 21.954 -1.547 -2.460 1.00 0.19 H new HETATM 0 HA CGU A 14 22.538 -2.679 -0.204 1.00 0.20 H new ATOM 225 N LEU A 15 21.873 0.502 0.259 1.00 0.20 N ATOM 226 CA LEU A 15 22.565 1.798 0.471 1.00 0.25 C ATOM 227 C LEU A 15 23.090 1.883 1.910 1.00 0.26 C ATOM 228 O LEU A 15 23.931 2.710 2.216 1.00 0.31 O ATOM 229 CB LEU A 15 21.602 2.949 0.155 1.00 0.27 C ATOM 230 CG LEU A 15 21.440 3.064 -1.368 1.00 0.30 C ATOM 231 CD1 LEU A 15 20.328 2.130 -1.845 1.00 0.40 C ATOM 232 CD2 LEU A 15 21.088 4.503 -1.736 1.00 0.28 C ATOM 0 H LEU A 15 20.865 0.512 0.416 1.00 0.20 H new ATOM 0 HA LEU A 15 23.421 1.874 -0.200 1.00 0.25 H new ATOM 0 HB2 LEU A 15 20.634 2.769 0.624 1.00 0.27 H new ATOM 0 HB3 LEU A 15 21.986 3.884 0.564 1.00 0.27 H new ATOM 0 HG LEU A 15 22.376 2.782 -1.850 1.00 0.30 H new ATOM 0 HD11 LEU A 15 20.219 2.217 -2.926 1.00 0.40 H new ATOM 0 HD12 LEU A 15 20.581 1.102 -1.587 1.00 0.40 H new ATOM 0 HD13 LEU A 15 19.390 2.405 -1.362 1.00 0.40 H new ATOM 0 HD21 LEU A 15 20.973 4.584 -2.817 1.00 0.28 H new ATOM 0 HD22 LEU A 15 20.154 4.785 -1.250 1.00 0.28 H new ATOM 0 HD23 LEU A 15 21.885 5.169 -1.405 1.00 0.28 H new ATOM 244 N ALA A 16 22.640 1.019 2.790 1.00 0.27 N ATOM 245 CA ALA A 16 23.164 1.054 4.190 1.00 0.30 C ATOM 246 C ALA A 16 24.668 0.782 4.141 1.00 0.27 C ATOM 247 O ALA A 16 25.457 1.490 4.735 1.00 0.35 O ATOM 248 CB ALA A 16 22.477 -0.017 5.043 1.00 0.38 C ATOM 0 H ALA A 16 21.941 0.300 2.601 1.00 0.27 H new ATOM 0 HA ALA A 16 22.964 2.029 4.635 1.00 0.30 H new ATOM 0 HB1 ALA A 16 22.869 0.021 6.059 1.00 0.38 H new ATOM 0 HB2 ALA A 16 21.403 0.166 5.061 1.00 0.38 H new ATOM 0 HB3 ALA A 16 22.670 -1.001 4.616 1.00 0.38 H new ATOM 254 N ASN A 17 25.073 -0.229 3.414 1.00 0.29 N ATOM 255 CA ASN A 17 26.534 -0.526 3.306 1.00 0.40 C ATOM 256 C ASN A 17 27.194 0.582 2.480 1.00 0.39 C ATOM 257 O ASN A 17 28.330 0.949 2.702 1.00 0.48 O ATOM 258 CB ASN A 17 26.740 -1.875 2.611 1.00 0.53 C ATOM 259 CG ASN A 17 25.769 -1.993 1.438 1.00 0.39 C ATOM 260 OD1 ASN A 17 24.654 -2.434 1.605 1.00 0.64 O ATOM 261 ND2 ASN A 17 26.141 -1.607 0.256 1.00 0.63 N ATOM 0 H ASN A 17 24.460 -0.857 2.894 1.00 0.29 H new ATOM 0 HA ASN A 17 26.979 -0.571 4.300 1.00 0.40 H new ATOM 0 HB2 ASN A 17 27.767 -1.962 2.257 1.00 0.53 H new ATOM 0 HB3 ASN A 17 26.576 -2.689 3.317 1.00 0.53 H new ATOM 0 HD21 ASN A 17 25.494 -1.676 -0.530 1.00 0.63 H new ATOM 0 HD22 ASN A 17 27.080 -1.235 0.113 1.00 0.63 H new ATOM 268 N TYR A 18 26.475 1.111 1.527 1.00 0.36 N ATOM 269 CA TYR A 18 27.029 2.201 0.669 1.00 0.42 C ATOM 270 C TYR A 18 27.100 3.511 1.469 1.00 0.50 C ATOM 271 O TYR A 18 28.117 4.172 1.491 1.00 0.63 O ATOM 272 CB TYR A 18 26.116 2.389 -0.547 1.00 0.40 C ATOM 273 CG TYR A 18 26.730 3.387 -1.506 1.00 0.37 C ATOM 274 CD1 TYR A 18 27.895 3.059 -2.212 1.00 0.61 C ATOM 275 CD2 TYR A 18 26.132 4.640 -1.689 1.00 0.51 C ATOM 276 CE1 TYR A 18 28.459 3.984 -3.100 1.00 0.70 C ATOM 277 CE2 TYR A 18 26.698 5.563 -2.577 1.00 0.58 C ATOM 278 CZ TYR A 18 27.859 5.234 -3.281 1.00 0.59 C ATOM 279 OH TYR A 18 28.416 6.144 -4.152 1.00 0.75 O ATOM 0 H TYR A 18 25.519 0.833 1.303 1.00 0.36 H new ATOM 0 HA TYR A 18 28.033 1.933 0.340 1.00 0.42 H new ATOM 0 HB2 TYR A 18 25.965 1.434 -1.050 1.00 0.40 H new ATOM 0 HB3 TYR A 18 25.135 2.738 -0.225 1.00 0.40 H new ATOM 0 HD1 TYR A 18 28.358 2.093 -2.072 1.00 0.61 H new ATOM 0 HD2 TYR A 18 25.234 4.894 -1.145 1.00 0.51 H new ATOM 0 HE1 TYR A 18 29.357 3.732 -3.645 1.00 0.70 H new ATOM 0 HE2 TYR A 18 26.237 6.529 -2.718 1.00 0.58 H new ATOM 0 HH TYR A 18 27.875 6.961 -4.161 1.00 0.75 H new HETATM 289 N NH2 A 19 26.054 3.923 2.132 1.00 0.48 N TER 292 NH2 A 19