USER MOD reduce.3.24.130724 H: found=0, std=0, add=141, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 138 hydrogens (4 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 2 SEP H2 : A 2 SEP N : A 1 ARG C :(H bumps) USER MOD Set 1.1: A 11 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 16 SER OG : rot -170:sc= 0 USER MOD Single : A 1 ARG N :NH3+ -133:sc= -0.0377 (180deg=-1.25!) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 HIS : no HD1:sc= -0.0267 X(o=-0.027,f=-0.21) USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 15 SER OG : rot -20:sc= 0.258 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 2.476 2.699 -1.833 1.00 44.43 N ATOM 2 CA ARG A 1 2.459 1.377 -1.221 1.00 31.44 C ATOM 3 C ARG A 1 3.867 0.943 -0.823 1.00 71.11 C ATOM 4 O ARG A 1 4.824 1.654 -1.126 1.00 11.04 O ATOM 5 CB ARG A 1 1.851 0.354 -2.182 1.00 62.23 C ATOM 6 CG ARG A 1 0.443 0.705 -2.634 1.00 61.44 C ATOM 7 CD ARG A 1 -0.605 -0.003 -1.790 1.00 75.14 C ATOM 8 NE ARG A 1 -1.124 0.855 -0.729 1.00 1.23 N ATOM 9 CZ ARG A 1 -1.909 0.420 0.251 1.00 65.11 C ATOM 10 NH1 ARG A 1 -2.263 -0.857 0.303 1.00 2.44 N ATOM 11 NH2 ARG A 1 -2.340 1.262 1.181 1.00 40.30 N ATOM 0 H1 ARG A 1 1.727 3.286 -1.413 1.00 44.43 H new ATOM 0 H2 ARG A 1 3.400 3.146 -1.667 1.00 44.43 H new ATOM 0 H3 ARG A 1 2.313 2.610 -2.856 1.00 44.43 H new ATOM 0 HA ARG A 1 1.846 1.429 -0.321 1.00 31.44 H new ATOM 0 HB2 ARG A 1 2.493 0.265 -3.058 1.00 62.23 H new ATOM 0 HB3 ARG A 1 1.835 -0.622 -1.698 1.00 62.23 H new ATOM 0 HG2 ARG A 1 0.297 1.783 -2.569 1.00 61.44 H new ATOM 0 HG3 ARG A 1 0.316 0.429 -3.681 1.00 61.44 H new ATOM 0 HD2 ARG A 1 -1.427 -0.327 -2.429 1.00 75.14 H new ATOM 0 HD3 ARG A 1 -0.170 -0.901 -1.350 1.00 75.14 H new ATOM 0 HE ARG A 1 -0.870 1.843 -0.741 1.00 1.23 H new ATOM 0 HH11 ARG A 1 -1.933 -1.507 -0.410 1.00 2.44 H new ATOM 0 HH12 ARG A 1 -2.866 -1.189 1.056 1.00 2.44 H new ATOM 0 HH21 ARG A 1 -2.069 2.245 1.144 1.00 40.30 H new ATOM 0 HH22 ARG A 1 -2.943 0.927 1.933 1.00 40.30 H new HETATM 25 N SEP A 2 3.961 -0.201 -0.161 1.00 44.21 N HETATM 26 CA SEP A 2 5.287 -0.726 0.281 1.00 63.33 C HETATM 27 CB SEP A 2 5.131 -1.534 1.603 1.00 62.54 C HETATM 28 OG SEP A 2 6.001 -1.013 2.635 1.00 33.44 O HETATM 29 C SEP A 2 5.936 -1.475 -0.854 1.00 70.43 C HETATM 30 O SEP A 2 7.156 -1.615 -0.944 1.00 0.21 O HETATM 31 P SEP A 2 6.530 -1.926 3.863 1.00 33.00 P HETATM 32 O1P SEP A 2 5.673 -1.646 5.093 1.00 42.11 O HETATM 33 O2P SEP A 2 6.341 -3.392 3.459 1.00 65.14 O HETATM 34 O3P SEP A 2 8.000 -1.640 4.141 1.00 63.45 O HETATM 0 HB3 SEP A 2 4.095 -1.491 1.940 1.00 62.54 H new HETATM 0 HB2 SEP A 2 5.364 -2.583 1.422 1.00 62.54 H new HETATM 0 HA SEP A 2 5.970 0.087 0.526 1.00 63.33 H new HETATM 0 H SEP A 2 3.126 -0.396 0.391 1.00 44.21 H new ATOM 39 N LYS A 3 5.085 -1.971 -1.746 1.00 51.23 N ATOM 40 CA LYS A 3 5.545 -2.722 -2.908 1.00 72.12 C ATOM 41 C LYS A 3 5.895 -1.784 -4.059 1.00 25.13 C ATOM 42 O LYS A 3 6.371 -2.222 -5.106 1.00 70.24 O ATOM 43 CB LYS A 3 4.471 -3.716 -3.356 1.00 21.40 C ATOM 44 CG LYS A 3 5.032 -4.949 -4.043 1.00 63.14 C ATOM 45 CD LYS A 3 5.235 -6.091 -3.062 1.00 72.31 C ATOM 46 CE LYS A 3 6.083 -7.200 -3.665 1.00 61.50 C ATOM 47 NZ LYS A 3 6.015 -8.451 -2.860 1.00 32.23 N ATOM 0 H LYS A 3 4.072 -1.866 -1.686 1.00 51.23 H new ATOM 0 HA LYS A 3 6.443 -3.270 -2.623 1.00 72.12 H new ATOM 0 HB2 LYS A 3 3.891 -4.027 -2.487 1.00 21.40 H new ATOM 0 HB3 LYS A 3 3.783 -3.213 -4.036 1.00 21.40 H new ATOM 0 HG2 LYS A 3 4.354 -5.265 -4.835 1.00 63.14 H new ATOM 0 HG3 LYS A 3 5.982 -4.702 -4.517 1.00 63.14 H new ATOM 0 HD2 LYS A 3 5.715 -5.715 -2.159 1.00 72.31 H new ATOM 0 HD3 LYS A 3 4.266 -6.493 -2.765 1.00 72.31 H new ATOM 0 HE2 LYS A 3 5.745 -7.403 -4.681 1.00 61.50 H new ATOM 0 HE3 LYS A 3 7.119 -6.868 -3.734 1.00 61.50 H new ATOM 0 HZ1 LYS A 3 6.606 -9.182 -3.304 1.00 32.23 H new ATOM 0 HZ2 LYS A 3 6.361 -8.264 -1.897 1.00 32.23 H new ATOM 0 HZ3 LYS A 3 5.030 -8.782 -2.816 1.00 32.23 H new ATOM 61 N ASP A 4 5.659 -0.493 -3.856 1.00 42.30 N ATOM 62 CA ASP A 4 5.953 0.508 -4.876 1.00 33.42 C ATOM 63 C ASP A 4 7.425 0.905 -4.839 1.00 61.15 C ATOM 64 O ASP A 4 7.959 1.441 -5.812 1.00 13.35 O ATOM 65 CB ASP A 4 5.073 1.743 -4.677 1.00 22.01 C ATOM 66 CG ASP A 4 4.068 1.924 -5.797 1.00 12.30 C ATOM 67 OD1 ASP A 4 4.449 2.468 -6.855 1.00 0.43 O ATOM 68 OD2 ASP A 4 2.900 1.521 -5.616 1.00 51.42 O ATOM 0 H ASP A 4 5.265 -0.114 -2.995 1.00 42.30 H new ATOM 0 HA ASP A 4 5.738 0.072 -5.851 1.00 33.42 H new ATOM 0 HB2 ASP A 4 4.544 1.659 -3.728 1.00 22.01 H new ATOM 0 HB3 ASP A 4 5.705 2.629 -4.613 1.00 22.01 H new ATOM 73 N LEU A 5 8.076 0.639 -3.713 1.00 4.45 N ATOM 74 CA LEU A 5 9.488 0.970 -3.548 1.00 52.15 C ATOM 75 C LEU A 5 10.349 0.184 -4.532 1.00 21.02 C ATOM 76 O LEU A 5 11.499 0.542 -4.789 1.00 32.42 O ATOM 77 CB LEU A 5 9.936 0.680 -2.115 1.00 45.41 C ATOM 78 CG LEU A 5 10.782 1.764 -1.444 1.00 71.35 C ATOM 79 CD1 LEU A 5 10.251 2.070 -0.053 1.00 23.35 C ATOM 80 CD2 LEU A 5 12.241 1.337 -1.379 1.00 42.11 C ATOM 0 H LEU A 5 7.649 0.195 -2.900 1.00 4.45 H new ATOM 0 HA LEU A 5 9.614 2.033 -3.752 1.00 52.15 H new ATOM 0 HB2 LEU A 5 9.048 0.510 -1.505 1.00 45.41 H new ATOM 0 HB3 LEU A 5 10.505 -0.249 -2.115 1.00 45.41 H new ATOM 0 HG LEU A 5 10.717 2.672 -2.043 1.00 71.35 H new ATOM 0 HD11 LEU A 5 10.865 2.843 0.409 1.00 23.35 H new ATOM 0 HD12 LEU A 5 9.221 2.420 -0.125 1.00 23.35 H new ATOM 0 HD13 LEU A 5 10.286 1.167 0.556 1.00 23.35 H new ATOM 0 HD21 LEU A 5 12.828 2.120 -0.899 1.00 42.11 H new ATOM 0 HD22 LEU A 5 12.325 0.415 -0.803 1.00 42.11 H new ATOM 0 HD23 LEU A 5 12.616 1.169 -2.389 1.00 42.11 H new ATOM 92 N ARG A 6 9.785 -0.887 -5.080 1.00 74.00 N ATOM 93 CA ARG A 6 10.500 -1.723 -6.036 1.00 65.10 C ATOM 94 C ARG A 6 10.593 -1.037 -7.396 1.00 31.11 C ATOM 95 O ARG A 6 11.370 -1.447 -8.259 1.00 21.45 O ATOM 96 CB ARG A 6 9.805 -3.078 -6.182 1.00 51.34 C ATOM 97 CG ARG A 6 10.183 -4.076 -5.101 1.00 33.42 C ATOM 98 CD ARG A 6 11.339 -4.961 -5.539 1.00 24.02 C ATOM 99 NE ARG A 6 11.370 -6.224 -4.807 1.00 22.34 N ATOM 100 CZ ARG A 6 10.477 -7.193 -4.975 1.00 63.32 C ATOM 101 NH1 ARG A 6 9.489 -7.045 -5.847 1.00 2.44 N ATOM 102 NH2 ARG A 6 10.572 -8.314 -4.272 1.00 23.34 N ATOM 0 H ARG A 6 8.834 -1.196 -4.878 1.00 74.00 H new ATOM 0 HA ARG A 6 11.510 -1.880 -5.658 1.00 65.10 H new ATOM 0 HB2 ARG A 6 8.726 -2.927 -6.164 1.00 51.34 H new ATOM 0 HB3 ARG A 6 10.051 -3.500 -7.156 1.00 51.34 H new ATOM 0 HG2 ARG A 6 10.457 -3.542 -4.191 1.00 33.42 H new ATOM 0 HG3 ARG A 6 9.320 -4.696 -4.859 1.00 33.42 H new ATOM 0 HD2 ARG A 6 11.256 -5.163 -6.607 1.00 24.02 H new ATOM 0 HD3 ARG A 6 12.279 -4.431 -5.387 1.00 24.02 H new ATOM 0 HE ARG A 6 12.118 -6.370 -4.130 1.00 22.34 H new ATOM 0 HH11 ARG A 6 9.413 -6.185 -6.391 1.00 2.44 H new ATOM 0 HH12 ARG A 6 8.805 -7.791 -5.974 1.00 2.44 H new ATOM 0 HH21 ARG A 6 11.331 -8.433 -3.601 1.00 23.34 H new ATOM 0 HH22 ARG A 6 9.886 -9.057 -4.402 1.00 23.34 H new ATOM 116 N HIS A 7 9.794 0.009 -7.581 1.00 3.55 N ATOM 117 CA HIS A 7 9.786 0.753 -8.836 1.00 31.35 C ATOM 118 C HIS A 7 11.030 1.627 -8.957 1.00 43.05 C ATOM 119 O HIS A 7 11.352 2.118 -10.039 1.00 12.31 O ATOM 120 CB HIS A 7 8.529 1.618 -8.932 1.00 0.02 C ATOM 121 CG HIS A 7 8.284 2.168 -10.303 1.00 44.41 C ATOM 122 ND1 HIS A 7 8.622 1.493 -11.457 1.00 23.44 N ATOM 123 CD2 HIS A 7 7.730 3.337 -10.702 1.00 72.22 C ATOM 124 CE1 HIS A 7 8.288 2.222 -12.506 1.00 12.32 C ATOM 125 NE2 HIS A 7 7.744 3.346 -12.075 1.00 53.23 N ATOM 0 H HIS A 7 9.144 0.361 -6.878 1.00 3.55 H new ATOM 0 HA HIS A 7 9.787 0.035 -9.656 1.00 31.35 H new ATOM 0 HB2 HIS A 7 7.666 1.026 -8.628 1.00 0.02 H new ATOM 0 HB3 HIS A 7 8.612 2.445 -8.227 1.00 0.02 H new ATOM 0 HD2 HIS A 7 7.348 4.117 -10.060 1.00 72.22 H new ATOM 0 HE1 HIS A 7 8.435 1.946 -13.540 1.00 12.32 H new ATOM 0 HE2 HIS A 7 7.391 4.099 -12.666 1.00 53.23 H new ATOM 133 N ALA A 8 11.726 1.817 -7.841 1.00 53.10 N ATOM 134 CA ALA A 8 12.935 2.631 -7.823 1.00 70.25 C ATOM 135 C ALA A 8 14.105 1.890 -8.462 1.00 33.31 C ATOM 136 O ALA A 8 15.147 2.481 -8.746 1.00 33.11 O ATOM 137 CB ALA A 8 13.279 3.035 -6.397 1.00 73.34 C ATOM 0 H ALA A 8 11.473 1.418 -6.937 1.00 53.10 H new ATOM 0 HA ALA A 8 12.746 3.531 -8.408 1.00 70.25 H new ATOM 0 HB1 ALA A 8 14.184 3.642 -6.399 1.00 73.34 H new ATOM 0 HB2 ALA A 8 12.456 3.611 -5.974 1.00 73.34 H new ATOM 0 HB3 ALA A 8 13.443 2.141 -5.795 1.00 73.34 H new ATOM 143 N PHE A 9 13.926 0.592 -8.685 1.00 21.23 N ATOM 144 CA PHE A 9 14.968 -0.231 -9.288 1.00 40.23 C ATOM 145 C PHE A 9 15.084 0.049 -10.784 1.00 34.11 C ATOM 146 O PHE A 9 16.115 -0.222 -11.399 1.00 30.30 O ATOM 147 CB PHE A 9 14.674 -1.714 -9.057 1.00 22.44 C ATOM 148 CG PHE A 9 15.876 -2.502 -8.618 1.00 15.14 C ATOM 149 CD1 PHE A 9 16.858 -2.856 -9.528 1.00 23.53 C ATOM 150 CD2 PHE A 9 16.022 -2.887 -7.295 1.00 22.22 C ATOM 151 CE1 PHE A 9 17.964 -3.582 -9.126 1.00 42.24 C ATOM 152 CE2 PHE A 9 17.126 -3.612 -6.888 1.00 23.35 C ATOM 153 CZ PHE A 9 18.099 -3.959 -7.805 1.00 30.15 C ATOM 0 H PHE A 9 13.069 0.088 -8.457 1.00 21.23 H new ATOM 0 HA PHE A 9 15.916 0.022 -8.814 1.00 40.23 H new ATOM 0 HB2 PHE A 9 13.892 -1.808 -8.303 1.00 22.44 H new ATOM 0 HB3 PHE A 9 14.282 -2.146 -9.978 1.00 22.44 H new ATOM 0 HD1 PHE A 9 16.759 -2.562 -10.562 1.00 23.53 H new ATOM 0 HD2 PHE A 9 15.265 -2.618 -6.574 1.00 22.22 H new ATOM 0 HE1 PHE A 9 18.722 -3.854 -9.845 1.00 42.24 H new ATOM 0 HE2 PHE A 9 17.228 -3.907 -5.854 1.00 23.35 H new ATOM 0 HZ PHE A 9 18.963 -4.524 -7.489 1.00 30.15 H new ATOM 163 N ARG A 10 14.018 0.592 -11.362 1.00 54.52 N ATOM 164 CA ARG A 10 13.998 0.907 -12.786 1.00 11.55 C ATOM 165 C ARG A 10 14.704 2.232 -13.059 1.00 43.10 C ATOM 166 O ARG A 10 15.104 2.512 -14.189 1.00 51.21 O ATOM 167 CB ARG A 10 12.557 0.971 -13.296 1.00 21.33 C ATOM 168 CG ARG A 10 11.809 -0.346 -13.171 1.00 75.22 C ATOM 169 CD ARG A 10 10.937 -0.609 -14.389 1.00 54.31 C ATOM 170 NE ARG A 10 10.313 -1.928 -14.342 1.00 21.53 N ATOM 171 CZ ARG A 10 9.735 -2.506 -15.389 1.00 32.12 C ATOM 172 NH1 ARG A 10 9.701 -1.883 -16.559 1.00 22.41 N ATOM 173 NH2 ARG A 10 9.189 -3.709 -15.267 1.00 30.42 N ATOM 0 H ARG A 10 13.157 0.823 -10.867 1.00 54.52 H new ATOM 0 HA ARG A 10 14.529 0.116 -13.315 1.00 11.55 H new ATOM 0 HB2 ARG A 10 12.018 1.739 -12.742 1.00 21.33 H new ATOM 0 HB3 ARG A 10 12.564 1.278 -14.342 1.00 21.33 H new ATOM 0 HG2 ARG A 10 12.523 -1.161 -13.050 1.00 75.22 H new ATOM 0 HG3 ARG A 10 11.189 -0.330 -12.275 1.00 75.22 H new ATOM 0 HD2 ARG A 10 10.163 0.156 -14.452 1.00 54.31 H new ATOM 0 HD3 ARG A 10 11.542 -0.526 -15.292 1.00 54.31 H new ATOM 0 HE ARG A 10 10.321 -2.434 -13.456 1.00 21.53 H new ATOM 0 HH11 ARG A 10 10.119 -0.958 -16.657 1.00 22.41 H new ATOM 0 HH12 ARG A 10 9.257 -2.329 -17.362 1.00 22.41 H new ATOM 0 HH21 ARG A 10 9.213 -4.191 -14.368 1.00 30.42 H new ATOM 0 HH22 ARG A 10 8.745 -4.152 -16.072 1.00 30.42 H new ATOM 187 N SER A 11 14.854 3.043 -12.017 1.00 11.32 N ATOM 188 CA SER A 11 15.508 4.340 -12.145 1.00 51.33 C ATOM 189 C SER A 11 17.013 4.174 -12.333 1.00 32.43 C ATOM 190 O SER A 11 17.676 5.035 -12.910 1.00 24.54 O ATOM 191 CB SER A 11 15.228 5.201 -10.911 1.00 63.45 C ATOM 192 OG SER A 11 15.472 6.571 -11.179 1.00 71.33 O ATOM 0 H SER A 11 14.531 2.825 -11.074 1.00 11.32 H new ATOM 0 HA SER A 11 15.102 4.838 -13.026 1.00 51.33 H new ATOM 0 HB2 SER A 11 14.193 5.067 -10.598 1.00 63.45 H new ATOM 0 HB3 SER A 11 15.856 4.872 -10.084 1.00 63.45 H new ATOM 0 HG SER A 11 15.284 7.100 -10.376 1.00 71.33 H new ATOM 198 N MET A 12 17.544 3.059 -11.840 1.00 42.34 N ATOM 199 CA MET A 12 18.971 2.778 -11.954 1.00 54.33 C ATOM 200 C MET A 12 19.338 2.404 -13.387 1.00 5.43 C ATOM 201 O MET A 12 20.515 2.366 -13.746 1.00 25.52 O ATOM 202 CB MET A 12 19.367 1.648 -11.002 1.00 42.41 C ATOM 203 CG MET A 12 20.203 2.114 -9.821 1.00 42.21 C ATOM 204 SD MET A 12 21.577 1.003 -9.461 1.00 35.30 S ATOM 205 CE MET A 12 22.973 2.049 -9.864 1.00 24.14 C ATOM 0 H MET A 12 17.008 2.337 -11.359 1.00 42.34 H new ATOM 0 HA MET A 12 19.517 3.681 -11.682 1.00 54.33 H new ATOM 0 HB2 MET A 12 18.464 1.165 -10.629 1.00 42.41 H new ATOM 0 HB3 MET A 12 19.926 0.895 -11.558 1.00 42.41 H new ATOM 0 HG2 MET A 12 20.592 3.111 -10.027 1.00 42.21 H new ATOM 0 HG3 MET A 12 19.566 2.196 -8.940 1.00 42.21 H new ATOM 0 HE1 MET A 12 23.900 1.501 -9.692 1.00 24.14 H new ATOM 0 HE2 MET A 12 22.915 2.345 -10.911 1.00 24.14 H new ATOM 0 HE3 MET A 12 22.955 2.938 -9.234 1.00 24.14 H new ATOM 215 N PHE A 13 18.325 2.130 -14.201 1.00 34.23 N ATOM 216 CA PHE A 13 18.542 1.758 -15.594 1.00 30.21 C ATOM 217 C PHE A 13 18.655 2.997 -16.477 1.00 5.35 C ATOM 218 O PHE A 13 18.262 4.100 -16.096 1.00 35.23 O ATOM 219 CB PHE A 13 17.401 0.867 -16.090 1.00 51.30 C ATOM 220 CG PHE A 13 17.688 -0.602 -15.963 1.00 0.51 C ATOM 221 CD1 PHE A 13 18.396 -1.091 -14.877 1.00 12.01 C ATOM 222 CD2 PHE A 13 17.250 -1.493 -16.929 1.00 13.21 C ATOM 223 CE1 PHE A 13 18.662 -2.442 -14.758 1.00 40.00 C ATOM 224 CE2 PHE A 13 17.513 -2.845 -16.815 1.00 74.01 C ATOM 225 CZ PHE A 13 18.219 -3.320 -15.728 1.00 32.24 C ATOM 0 H PHE A 13 17.345 2.158 -13.920 1.00 34.23 H new ATOM 0 HA PHE A 13 19.479 1.204 -15.654 1.00 30.21 H new ATOM 0 HB2 PHE A 13 16.497 1.102 -15.528 1.00 51.30 H new ATOM 0 HB3 PHE A 13 17.197 1.100 -17.135 1.00 51.30 H new ATOM 0 HD1 PHE A 13 18.744 -0.409 -14.115 1.00 12.01 H new ATOM 0 HD2 PHE A 13 16.697 -1.127 -17.781 1.00 13.21 H new ATOM 0 HE1 PHE A 13 19.216 -2.811 -13.907 1.00 40.00 H new ATOM 0 HE2 PHE A 13 17.167 -3.529 -17.575 1.00 74.01 H new ATOM 0 HZ PHE A 13 18.425 -4.376 -15.636 1.00 32.24 H new ATOM 235 N PRO A 14 19.208 2.814 -17.685 1.00 73.20 N ATOM 236 CA PRO A 14 19.387 3.905 -18.647 1.00 74.05 C ATOM 237 C PRO A 14 18.072 4.329 -19.294 1.00 22.10 C ATOM 238 O PRO A 14 17.934 5.461 -19.758 1.00 24.30 O ATOM 239 CB PRO A 14 20.328 3.304 -19.694 1.00 71.12 C ATOM 240 CG PRO A 14 20.089 1.835 -19.620 1.00 12.31 C ATOM 241 CD PRO A 14 19.700 1.527 -18.205 1.00 54.01 C ATOM 0 HA PRO A 14 19.775 4.807 -18.173 1.00 74.05 H new ATOM 0 HB2 PRO A 14 20.111 3.691 -20.690 1.00 71.12 H new ATOM 0 HB3 PRO A 14 21.368 3.547 -19.477 1.00 71.12 H new ATOM 0 HG2 PRO A 14 19.300 1.537 -20.311 1.00 12.31 H new ATOM 0 HG3 PRO A 14 20.986 1.283 -19.903 1.00 12.31 H new ATOM 0 HD2 PRO A 14 18.929 0.757 -18.161 1.00 54.01 H new ATOM 0 HD3 PRO A 14 20.549 1.161 -17.628 1.00 54.01 H new ATOM 249 N SER A 15 17.109 3.414 -19.321 1.00 32.44 N ATOM 250 CA SER A 15 15.806 3.692 -19.913 1.00 50.14 C ATOM 251 C SER A 15 15.020 4.681 -19.058 1.00 10.11 C ATOM 252 O SER A 15 14.001 5.220 -19.490 1.00 60.31 O ATOM 253 CB SER A 15 15.009 2.396 -20.077 1.00 41.43 C ATOM 254 OG SER A 15 13.702 2.659 -20.559 1.00 23.34 O ATOM 0 H SER A 15 17.207 2.473 -18.940 1.00 32.44 H new ATOM 0 HA SER A 15 15.969 4.137 -20.895 1.00 50.14 H new ATOM 0 HB2 SER A 15 15.528 1.731 -20.768 1.00 41.43 H new ATOM 0 HB3 SER A 15 14.950 1.878 -19.120 1.00 41.43 H new ATOM 0 HG SER A 15 13.473 3.597 -20.390 1.00 23.34 H new ATOM 260 N SER A 16 15.502 4.915 -17.841 1.00 73.43 N ATOM 261 CA SER A 16 14.843 5.836 -16.922 1.00 62.43 C ATOM 262 C SER A 16 15.012 7.279 -17.386 1.00 53.22 C ATOM 263 O SER A 16 14.146 8.122 -17.153 1.00 31.22 O ATOM 264 CB SER A 16 15.409 5.672 -15.510 1.00 43.34 C ATOM 265 OG SER A 16 15.211 6.847 -14.742 1.00 71.44 O ATOM 0 H SER A 16 16.346 4.480 -17.469 1.00 73.43 H new ATOM 0 HA SER A 16 13.779 5.599 -16.909 1.00 62.43 H new ATOM 0 HB2 SER A 16 14.928 4.827 -15.018 1.00 43.34 H new ATOM 0 HB3 SER A 16 16.474 5.445 -15.566 1.00 43.34 H new ATOM 0 HG SER A 16 15.715 6.779 -13.904 1.00 71.44 H new ATOM 271 N GLU A 17 16.133 7.556 -18.044 1.00 61.45 N ATOM 272 CA GLU A 17 16.416 8.897 -18.541 1.00 11.34 C ATOM 273 C GLU A 17 15.842 9.092 -19.941 1.00 63.32 C ATOM 274 O GLU A 17 14.913 9.873 -20.139 1.00 11.54 O ATOM 275 CB GLU A 17 17.925 9.152 -18.556 1.00 14.04 C ATOM 276 CG GLU A 17 18.295 10.621 -18.436 1.00 61.23 C ATOM 277 CD GLU A 17 19.541 10.842 -17.600 1.00 52.25 C ATOM 278 OE1 GLU A 17 19.622 10.269 -16.494 1.00 33.50 O ATOM 279 OE2 GLU A 17 20.434 11.589 -18.052 1.00 61.30 O ATOM 0 H GLU A 17 16.860 6.869 -18.245 1.00 61.45 H new ATOM 0 HA GLU A 17 15.941 9.612 -17.870 1.00 11.34 H new ATOM 0 HB2 GLU A 17 18.386 8.602 -17.736 1.00 14.04 H new ATOM 0 HB3 GLU A 17 18.343 8.755 -19.481 1.00 14.04 H new ATOM 0 HG2 GLU A 17 18.452 11.035 -19.432 1.00 61.23 H new ATOM 0 HG3 GLU A 17 17.462 11.167 -17.992 1.00 61.23 H new TER 286 GLU A 17