USER MOD reduce.3.24.130724 H: found=0, std=0, add=149, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 158 hydrogens (13 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 Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 HIS : no HD1:sc= 0 X(o=0,f=-0.053) USER MOD Single : A 20 HIS :FLIP no HD1:sc= -0.133 F(o=-0.9,f=-0.13) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -1.700 0.368 -2.423 1.00 63.40 N ATOM 2 CA GLY A 1 -2.646 1.311 -2.988 1.00 52.34 C ATOM 3 C GLY A 1 -1.968 2.541 -3.560 1.00 31.24 C ATOM 4 O GLY A 1 -1.664 3.486 -2.831 1.00 5.11 O ATOM 0 H1 GLY A 1 -2.213 -0.454 -2.046 1.00 63.40 H new ATOM 0 H2 GLY A 1 -1.039 0.054 -3.162 1.00 63.40 H new ATOM 0 H3 GLY A 1 -1.169 0.827 -1.655 1.00 63.40 H new ATOM 0 HA2 GLY A 1 -3.220 0.819 -3.773 1.00 52.34 H new ATOM 0 HA3 GLY A 1 -3.355 1.616 -2.218 1.00 52.34 H new ATOM 8 N LEU A 2 -1.729 2.529 -4.866 1.00 51.22 N ATOM 9 CA LEU A 2 -1.081 3.652 -5.535 1.00 64.44 C ATOM 10 C LEU A 2 -2.108 4.688 -5.979 1.00 3.52 C ATOM 11 O LEU A 2 -1.754 5.806 -6.356 1.00 33.11 O ATOM 12 CB LEU A 2 -0.282 3.159 -6.744 1.00 34.44 C ATOM 13 CG LEU A 2 0.603 1.935 -6.509 1.00 25.44 C ATOM 14 CD1 LEU A 2 -0.165 0.655 -6.803 1.00 4.44 C ATOM 15 CD2 LEU A 2 1.860 2.013 -7.364 1.00 55.30 C ATOM 0 H LEU A 2 -1.974 1.755 -5.483 1.00 51.22 H new ATOM 0 HA LEU A 2 -0.401 4.123 -4.825 1.00 64.44 H new ATOM 0 HB2 LEU A 2 -0.982 2.928 -7.547 1.00 34.44 H new ATOM 0 HB3 LEU A 2 0.348 3.976 -7.096 1.00 34.44 H new ATOM 0 HG LEU A 2 0.901 1.923 -5.461 1.00 25.44 H new ATOM 0 HD11 LEU A 2 0.482 -0.205 -6.630 1.00 4.44 H new ATOM 0 HD12 LEU A 2 -1.034 0.593 -6.148 1.00 4.44 H new ATOM 0 HD13 LEU A 2 -0.494 0.659 -7.842 1.00 4.44 H new ATOM 0 HD21 LEU A 2 2.478 1.133 -7.184 1.00 55.30 H new ATOM 0 HD22 LEU A 2 1.582 2.051 -8.417 1.00 55.30 H new ATOM 0 HD23 LEU A 2 2.422 2.910 -7.104 1.00 55.30 H new ATOM 27 N PHE A 3 -3.381 4.311 -5.929 1.00 0.30 N ATOM 28 CA PHE A 3 -4.460 5.209 -6.324 1.00 72.34 C ATOM 29 C PHE A 3 -4.372 6.531 -5.568 1.00 53.34 C ATOM 30 O PHE A 3 -4.817 7.569 -6.057 1.00 10.00 O ATOM 31 CB PHE A 3 -5.818 4.552 -6.069 1.00 31.53 C ATOM 32 CG PHE A 3 -6.403 3.892 -7.285 1.00 13.13 C ATOM 33 CD1 PHE A 3 -5.619 3.092 -8.100 1.00 53.34 C ATOM 34 CD2 PHE A 3 -7.738 4.073 -7.612 1.00 65.53 C ATOM 35 CE1 PHE A 3 -6.155 2.484 -9.220 1.00 22.31 C ATOM 36 CE2 PHE A 3 -8.279 3.466 -8.730 1.00 44.22 C ATOM 37 CZ PHE A 3 -7.486 2.672 -9.536 1.00 31.13 C ATOM 0 H PHE A 3 -3.691 3.390 -5.619 1.00 0.30 H new ATOM 0 HA PHE A 3 -4.357 5.413 -7.390 1.00 72.34 H new ATOM 0 HB2 PHE A 3 -5.710 3.809 -5.279 1.00 31.53 H new ATOM 0 HB3 PHE A 3 -6.515 5.307 -5.704 1.00 31.53 H new ATOM 0 HD1 PHE A 3 -4.577 2.942 -7.858 1.00 53.34 H new ATOM 0 HD2 PHE A 3 -8.362 4.695 -6.987 1.00 65.53 H new ATOM 0 HE1 PHE A 3 -5.533 1.862 -9.847 1.00 22.31 H new ATOM 0 HE2 PHE A 3 -9.321 3.612 -8.973 1.00 44.22 H new ATOM 0 HZ PHE A 3 -7.906 2.199 -10.411 1.00 31.13 H new ATOM 47 N GLY A 4 -3.795 6.485 -4.371 1.00 70.24 N ATOM 48 CA GLY A 4 -3.659 7.684 -3.566 1.00 54.41 C ATOM 49 C GLY A 4 -2.320 8.366 -3.762 1.00 42.02 C ATOM 50 O GLY A 4 -2.143 9.525 -3.385 1.00 74.35 O ATOM 0 H GLY A 4 -3.419 5.638 -3.945 1.00 70.24 H new ATOM 0 HA2 GLY A 4 -4.458 8.380 -3.819 1.00 54.41 H new ATOM 0 HA3 GLY A 4 -3.782 7.427 -2.514 1.00 54.41 H new ATOM 54 N VAL A 5 -1.371 7.645 -4.352 1.00 55.23 N ATOM 55 CA VAL A 5 -0.040 8.187 -4.597 1.00 53.12 C ATOM 56 C VAL A 5 0.028 8.886 -5.950 1.00 40.23 C ATOM 57 O VAL A 5 0.831 9.799 -6.150 1.00 71.22 O ATOM 58 CB VAL A 5 1.033 7.083 -4.547 1.00 51.52 C ATOM 59 CG1 VAL A 5 2.426 7.691 -4.601 1.00 65.20 C ATOM 60 CG2 VAL A 5 0.862 6.231 -3.299 1.00 72.21 C ATOM 0 H VAL A 5 -1.500 6.684 -4.669 1.00 55.23 H new ATOM 0 HA VAL A 5 0.158 8.911 -3.807 1.00 53.12 H new ATOM 0 HB VAL A 5 0.909 6.439 -5.418 1.00 51.52 H new ATOM 0 HG11 VAL A 5 3.171 6.897 -4.565 1.00 65.20 H new ATOM 0 HG12 VAL A 5 2.541 8.255 -5.527 1.00 65.20 H new ATOM 0 HG13 VAL A 5 2.565 8.358 -3.750 1.00 65.20 H new ATOM 0 HG21 VAL A 5 1.628 5.456 -3.280 1.00 72.21 H new ATOM 0 HG22 VAL A 5 0.959 6.859 -2.414 1.00 72.21 H new ATOM 0 HG23 VAL A 5 -0.124 5.766 -3.308 1.00 72.21 H new ATOM 70 N LEU A 6 -0.819 8.453 -6.877 1.00 53.01 N ATOM 71 CA LEU A 6 -0.856 9.038 -8.213 1.00 73.32 C ATOM 72 C LEU A 6 -1.761 10.265 -8.246 1.00 13.15 C ATOM 73 O LEU A 6 -1.503 11.220 -8.977 1.00 62.05 O ATOM 74 CB LEU A 6 -1.343 8.004 -9.230 1.00 51.13 C ATOM 75 CG LEU A 6 -1.382 8.464 -10.688 1.00 64.42 C ATOM 76 CD1 LEU A 6 -0.373 7.686 -11.520 1.00 0.43 C ATOM 77 CD2 LEU A 6 -2.783 8.305 -11.261 1.00 23.14 C ATOM 0 H LEU A 6 -1.489 7.699 -6.728 1.00 53.01 H new ATOM 0 HA LEU A 6 0.155 9.349 -8.475 1.00 73.32 H new ATOM 0 HB2 LEU A 6 -0.699 7.127 -9.164 1.00 51.13 H new ATOM 0 HB3 LEU A 6 -2.345 7.686 -8.943 1.00 51.13 H new ATOM 0 HG LEU A 6 -1.115 9.520 -10.723 1.00 64.42 H new ATOM 0 HD11 LEU A 6 -0.415 8.027 -12.555 1.00 0.43 H new ATOM 0 HD12 LEU A 6 0.629 7.850 -11.124 1.00 0.43 H new ATOM 0 HD13 LEU A 6 -0.610 6.623 -11.478 1.00 0.43 H new ATOM 0 HD21 LEU A 6 -2.791 8.637 -12.299 1.00 23.14 H new ATOM 0 HD22 LEU A 6 -3.079 7.257 -11.213 1.00 23.14 H new ATOM 0 HD23 LEU A 6 -3.483 8.907 -10.682 1.00 23.14 H new ATOM 89 N ALA A 7 -2.822 10.233 -7.446 1.00 11.05 N ATOM 90 CA ALA A 7 -3.763 11.344 -7.379 1.00 41.34 C ATOM 91 C ALA A 7 -3.156 12.535 -6.645 1.00 22.34 C ATOM 92 O ALA A 7 -3.378 13.687 -7.017 1.00 34.10 O ATOM 93 CB ALA A 7 -5.052 10.905 -6.701 1.00 72.24 C ATOM 0 H ALA A 7 -3.051 9.449 -6.835 1.00 11.05 H new ATOM 0 HA ALA A 7 -3.990 11.656 -8.398 1.00 41.34 H new ATOM 0 HB1 ALA A 7 -5.745 11.745 -6.658 1.00 72.24 H new ATOM 0 HB2 ALA A 7 -5.503 10.091 -7.269 1.00 72.24 H new ATOM 0 HB3 ALA A 7 -4.833 10.564 -5.689 1.00 72.24 H new ATOM 99 N LYS A 8 -2.388 12.249 -5.598 1.00 51.24 N ATOM 100 CA LYS A 8 -1.748 13.296 -4.811 1.00 24.34 C ATOM 101 C LYS A 8 -0.866 14.176 -5.690 1.00 42.21 C ATOM 102 O LYS A 8 -0.627 15.342 -5.377 1.00 4.53 O ATOM 103 CB LYS A 8 -0.911 12.678 -3.688 1.00 32.31 C ATOM 104 CG LYS A 8 0.373 12.027 -4.173 1.00 53.33 C ATOM 105 CD LYS A 8 1.579 12.916 -3.918 1.00 32.50 C ATOM 106 CE LYS A 8 2.207 12.627 -2.563 1.00 60.42 C ATOM 107 NZ LYS A 8 2.578 13.878 -1.846 1.00 23.42 N ATOM 0 H LYS A 8 -2.194 11.301 -5.276 1.00 51.24 H new ATOM 0 HA LYS A 8 -2.530 13.917 -4.375 1.00 24.34 H new ATOM 0 HB2 LYS A 8 -0.664 13.453 -2.962 1.00 32.31 H new ATOM 0 HB3 LYS A 8 -1.512 11.933 -3.167 1.00 32.31 H new ATOM 0 HG2 LYS A 8 0.511 11.071 -3.668 1.00 53.33 H new ATOM 0 HG3 LYS A 8 0.295 11.815 -5.239 1.00 53.33 H new ATOM 0 HD2 LYS A 8 2.319 12.762 -4.704 1.00 32.50 H new ATOM 0 HD3 LYS A 8 1.278 13.962 -3.965 1.00 32.50 H new ATOM 0 HE2 LYS A 8 1.509 12.053 -1.954 1.00 60.42 H new ATOM 0 HE3 LYS A 8 3.095 12.009 -2.698 1.00 60.42 H new ATOM 0 HZ1 LYS A 8 3.003 13.639 -0.927 1.00 23.42 H new ATOM 0 HZ2 LYS A 8 3.264 14.414 -2.415 1.00 23.42 H new ATOM 0 HZ3 LYS A 8 1.727 14.456 -1.694 1.00 23.42 H new ATOM 121 N VAL A 9 -0.386 13.611 -6.793 1.00 62.04 N ATOM 122 CA VAL A 9 0.467 14.346 -7.720 1.00 24.43 C ATOM 123 C VAL A 9 -0.293 15.494 -8.374 1.00 63.10 C ATOM 124 O VAL A 9 0.291 16.521 -8.719 1.00 13.12 O ATOM 125 CB VAL A 9 1.028 13.423 -8.819 1.00 14.24 C ATOM 126 CG1 VAL A 9 1.991 14.185 -9.716 1.00 0.22 C ATOM 127 CG2 VAL A 9 1.707 12.211 -8.201 1.00 24.25 C ATOM 0 H VAL A 9 -0.573 12.646 -7.067 1.00 62.04 H new ATOM 0 HA VAL A 9 1.295 14.749 -7.137 1.00 24.43 H new ATOM 0 HB VAL A 9 0.199 13.072 -9.433 1.00 14.24 H new ATOM 0 HG11 VAL A 9 2.377 13.517 -10.486 1.00 0.22 H new ATOM 0 HG12 VAL A 9 1.468 15.018 -10.187 1.00 0.22 H new ATOM 0 HG13 VAL A 9 2.819 14.567 -9.119 1.00 0.22 H new ATOM 0 HG21 VAL A 9 2.097 11.570 -8.992 1.00 24.25 H new ATOM 0 HG22 VAL A 9 2.527 12.540 -7.562 1.00 24.25 H new ATOM 0 HG23 VAL A 9 0.984 11.653 -7.605 1.00 24.25 H new ATOM 137 N ALA A 10 -1.598 15.312 -8.542 1.00 15.44 N ATOM 138 CA ALA A 10 -2.440 16.334 -9.152 1.00 44.33 C ATOM 139 C ALA A 10 -2.396 17.632 -8.352 1.00 64.32 C ATOM 140 O ALA A 10 -2.719 18.701 -8.868 1.00 12.12 O ATOM 141 CB ALA A 10 -3.872 15.835 -9.274 1.00 42.42 C ATOM 0 H ALA A 10 -2.096 14.466 -8.264 1.00 15.44 H new ATOM 0 HA ALA A 10 -2.053 16.540 -10.150 1.00 44.33 H new ATOM 0 HB1 ALA A 10 -4.489 16.609 -9.731 1.00 42.42 H new ATOM 0 HB2 ALA A 10 -3.894 14.939 -9.895 1.00 42.42 H new ATOM 0 HB3 ALA A 10 -4.261 15.599 -8.283 1.00 42.42 H new ATOM 147 N ALA A 11 -1.994 17.529 -7.090 1.00 1.45 N ATOM 148 CA ALA A 11 -1.907 18.695 -6.219 1.00 4.11 C ATOM 149 C ALA A 11 -0.624 19.479 -6.478 1.00 34.12 C ATOM 150 O ALA A 11 -0.385 20.518 -5.862 1.00 22.13 O ATOM 151 CB ALA A 11 -1.983 18.271 -4.760 1.00 23.13 C ATOM 0 H ALA A 11 -1.723 16.651 -6.648 1.00 1.45 H new ATOM 0 HA ALA A 11 -2.752 19.347 -6.441 1.00 4.11 H new ATOM 0 HB1 ALA A 11 -1.917 19.152 -4.121 1.00 23.13 H new ATOM 0 HB2 ALA A 11 -2.929 17.761 -4.578 1.00 23.13 H new ATOM 0 HB3 ALA A 11 -1.158 17.596 -4.534 1.00 23.13 H new ATOM 157 N HIS A 12 0.198 18.974 -7.392 1.00 53.44 N ATOM 158 CA HIS A 12 1.457 19.628 -7.733 1.00 35.04 C ATOM 159 C HIS A 12 1.474 20.043 -9.201 1.00 13.45 C ATOM 160 O HIS A 12 1.886 19.247 -10.022 1.00 13.43 O ATOM 161 CB HIS A 12 2.634 18.698 -7.440 1.00 30.40 C ATOM 162 CG HIS A 12 3.530 19.192 -6.347 1.00 25.44 C ATOM 163 ND1 HIS A 12 4.192 20.400 -6.404 1.00 14.30 N ATOM 164 CD2 HIS A 12 3.872 18.633 -5.162 1.00 3.31 C ATOM 165 CE1 HIS A 12 4.903 20.563 -5.303 1.00 13.44 C ATOM 166 NE2 HIS A 12 4.726 19.505 -4.532 1.00 51.31 N ATOM 0 H HIS A 12 0.015 18.114 -7.910 1.00 53.44 H new ATOM 0 HA HIS A 12 1.550 20.524 -7.120 1.00 35.04 H new ATOM 0 HB2 HIS A 12 2.250 17.715 -7.168 1.00 30.40 H new ATOM 0 HB3 HIS A 12 3.221 18.570 -8.350 1.00 30.40 H new ATOM 0 HD2 HIS A 12 3.536 17.679 -4.783 1.00 3.31 H new ATOM 0 HE1 HIS A 12 5.524 21.416 -5.072 1.00 13.44 H new ATOM 0 HE2 HIS A 12 5.154 19.359 -3.618 1.00 51.31 H new HETATM 174 N I4G A 13 0.955 21.463 -9.513 1.00 43.53 N HETATM 175 CB I4G A 13 0.470 22.378 -8.470 1.00 73.11 C HETATM 176 CG I4G A 13 1.638 23.091 -7.744 1.00 3.24 C HETATM 177 CD1 I4G A 13 1.881 24.508 -8.318 1.00 71.10 C HETATM 178 CD2 I4G A 13 1.334 23.188 -6.236 1.00 2.05 C HETATM 179 CA I4G A 13 0.785 21.974 -10.885 1.00 72.44 C HETATM 180 C I4G A 13 -0.611 21.839 -11.443 1.00 13.41 C HETATM 181 O I4G A 13 -1.602 21.757 -10.717 1.00 73.33 O ATOM 193 N VAL A 14 -0.680 21.787 -12.769 1.00 62.54 N ATOM 194 CA VAL A 14 -1.952 21.624 -13.463 1.00 63.53 C ATOM 195 C VAL A 14 -1.792 20.756 -14.707 1.00 10.12 C ATOM 196 O VAL A 14 -2.137 21.169 -15.813 1.00 45.22 O ATOM 197 CB VAL A 14 -2.546 22.984 -13.873 1.00 10.22 C ATOM 198 CG1 VAL A 14 -3.985 22.820 -14.337 1.00 13.41 C ATOM 199 CG2 VAL A 14 -2.458 23.972 -12.720 1.00 12.25 C ATOM 0 H VAL A 14 0.130 21.855 -13.385 1.00 62.54 H new ATOM 0 HA VAL A 14 -2.632 21.134 -12.766 1.00 63.53 H new ATOM 0 HB VAL A 14 -1.964 23.379 -14.706 1.00 10.22 H new ATOM 0 HG11 VAL A 14 -4.388 23.792 -14.623 1.00 13.41 H new ATOM 0 HG12 VAL A 14 -4.016 22.148 -15.194 1.00 13.41 H new ATOM 0 HG13 VAL A 14 -4.583 22.403 -13.527 1.00 13.41 H new ATOM 0 HG21 VAL A 14 -2.882 24.928 -13.027 1.00 12.25 H new ATOM 0 HG22 VAL A 14 -3.015 23.585 -11.866 1.00 12.25 H new ATOM 0 HG23 VAL A 14 -1.414 24.112 -12.439 1.00 12.25 H new ATOM 209 N GLY A 15 -1.267 19.549 -14.517 1.00 1.34 N ATOM 210 CA GLY A 15 -1.071 18.642 -15.632 1.00 21.52 C ATOM 211 C GLY A 15 -2.304 17.811 -15.927 1.00 52.22 C ATOM 212 O GLY A 15 -2.949 17.991 -16.960 1.00 13.55 O ATOM 0 H GLY A 15 -0.974 19.184 -13.611 1.00 1.34 H new ATOM 0 HA2 GLY A 15 -0.802 19.215 -16.519 1.00 21.52 H new ATOM 0 HA3 GLY A 15 -0.233 17.979 -15.414 1.00 21.52 H new ATOM 216 N ALA A 16 -2.632 16.898 -15.019 1.00 70.44 N ATOM 217 CA ALA A 16 -3.796 16.037 -15.188 1.00 31.23 C ATOM 218 C ALA A 16 -5.077 16.858 -15.284 1.00 51.45 C ATOM 219 O ALA A 16 -5.983 16.526 -16.050 1.00 23.54 O ATOM 220 CB ALA A 16 -3.889 15.044 -14.038 1.00 51.13 C ATOM 0 H ALA A 16 -2.108 16.735 -14.159 1.00 70.44 H new ATOM 0 HA ALA A 16 -3.677 15.487 -16.121 1.00 31.23 H new ATOM 0 HB1 ALA A 16 -4.763 14.407 -14.177 1.00 51.13 H new ATOM 0 HB2 ALA A 16 -2.990 14.427 -14.016 1.00 51.13 H new ATOM 0 HB3 ALA A 16 -3.981 15.585 -13.096 1.00 51.13 H new ATOM 226 N ILE A 17 -5.146 17.932 -14.504 1.00 74.32 N ATOM 227 CA ILE A 17 -6.317 18.800 -14.503 1.00 42.41 C ATOM 228 C ILE A 17 -6.595 19.349 -15.898 1.00 53.43 C ATOM 229 O ILE A 17 -7.729 19.312 -16.376 1.00 65.55 O ATOM 230 CB ILE A 17 -6.143 19.978 -13.526 1.00 31.24 C ATOM 231 CG1 ILE A 17 -5.795 19.462 -12.128 1.00 31.41 C ATOM 232 CG2 ILE A 17 -7.407 20.823 -13.484 1.00 54.05 C ATOM 233 CD1 ILE A 17 -5.594 20.562 -11.110 1.00 44.31 C ATOM 0 H ILE A 17 -4.405 18.221 -13.865 1.00 74.32 H new ATOM 0 HA ILE A 17 -7.161 18.191 -14.179 1.00 42.41 H new ATOM 0 HB ILE A 17 -5.323 20.604 -13.877 1.00 31.24 H new ATOM 0 HG12 ILE A 17 -6.591 18.802 -11.785 1.00 31.41 H new ATOM 0 HG13 ILE A 17 -4.887 18.862 -12.187 1.00 31.41 H new ATOM 0 HG21 ILE A 17 -7.268 21.651 -12.789 1.00 54.05 H new ATOM 0 HG22 ILE A 17 -7.616 21.215 -14.479 1.00 54.05 H new ATOM 0 HG23 ILE A 17 -8.245 20.209 -13.153 1.00 54.05 H new ATOM 0 HD11 ILE A 17 -5.350 20.123 -10.143 1.00 44.31 H new ATOM 0 HD12 ILE A 17 -4.778 21.210 -11.430 1.00 44.31 H new ATOM 0 HD13 ILE A 17 -6.509 21.148 -11.022 1.00 44.31 H new ATOM 245 N ALA A 18 -5.553 19.858 -16.547 1.00 2.00 N ATOM 246 CA ALA A 18 -5.684 20.411 -17.889 1.00 50.31 C ATOM 247 C ALA A 18 -6.041 19.325 -18.898 1.00 51.11 C ATOM 248 O ALA A 18 -7.009 19.456 -19.647 1.00 64.41 O ATOM 249 CB ALA A 18 -4.398 21.113 -18.299 1.00 25.31 C ATOM 0 H ALA A 18 -4.608 19.899 -16.165 1.00 2.00 H new ATOM 0 HA ALA A 18 -6.495 21.140 -17.877 1.00 50.31 H new ATOM 0 HB1 ALA A 18 -4.511 21.521 -19.303 1.00 25.31 H new ATOM 0 HB2 ALA A 18 -4.187 21.922 -17.600 1.00 25.31 H new ATOM 0 HB3 ALA A 18 -3.574 20.399 -18.288 1.00 25.31 H new ATOM 255 N GLU A 19 -5.253 18.254 -18.912 1.00 52.51 N ATOM 256 CA GLU A 19 -5.487 17.147 -19.831 1.00 62.22 C ATOM 257 C GLU A 19 -6.860 16.525 -19.596 1.00 33.24 C ATOM 258 O GLU A 19 -7.404 15.845 -20.467 1.00 13.52 O ATOM 259 CB GLU A 19 -4.399 16.083 -19.670 1.00 43.21 C ATOM 260 CG GLU A 19 -3.990 15.428 -20.979 1.00 21.34 C ATOM 261 CD GLU A 19 -2.490 15.454 -21.201 1.00 11.04 C ATOM 262 OE1 GLU A 19 -1.970 16.513 -21.612 1.00 33.42 O ATOM 263 OE2 GLU A 19 -1.836 14.417 -20.964 1.00 34.14 O ATOM 0 H GLU A 19 -4.448 18.130 -18.298 1.00 52.51 H new ATOM 0 HA GLU A 19 -5.454 17.539 -20.847 1.00 62.22 H new ATOM 0 HB2 GLU A 19 -3.521 16.539 -19.212 1.00 43.21 H new ATOM 0 HB3 GLU A 19 -4.753 15.314 -18.984 1.00 43.21 H new ATOM 0 HG2 GLU A 19 -4.337 14.395 -20.988 1.00 21.34 H new ATOM 0 HG3 GLU A 19 -4.485 15.937 -21.806 1.00 21.34 H new ATOM 270 N HIS A 20 -7.415 16.762 -18.411 1.00 74.32 N ATOM 271 CA HIS A 20 -8.725 16.225 -18.060 1.00 14.11 C ATOM 272 C HIS A 20 -9.825 17.240 -18.355 1.00 53.43 C ATOM 273 O HIS A 20 -10.980 16.874 -18.574 1.00 72.10 O ATOM 274 CB HIS A 20 -8.760 15.834 -16.582 1.00 71.44 C ATOM 275 CG HIS A 20 -10.135 15.517 -16.079 1.00 3.33 C ATOM 276 ND1 HIS A 20 -11.150 16.331 -15.706 1.00 62.02 N flip ATOM 277 CD2 HIS A 20 -10.596 14.229 -15.908 1.00 50.10 C flip ATOM 278 CE1 HIS A 20 -12.196 15.528 -15.322 1.00 41.02 C flip ATOM 279 NE2 HIS A 20 -11.836 14.264 -15.454 1.00 42.04 N flip ATOM 0 H HIS A 20 -6.978 17.322 -17.679 1.00 74.32 H new ATOM 0 HA HIS A 20 -8.901 15.337 -18.668 1.00 14.11 H new ATOM 0 HB2 HIS A 20 -8.117 14.967 -16.429 1.00 71.44 H new ATOM 0 HB3 HIS A 20 -8.344 16.649 -15.989 1.00 71.44 H new ATOM 0 HD2 HIS A 20 -10.031 13.331 -16.113 1.00 50.10 H new ATOM 0 HE1 HIS A 20 -13.157 15.874 -14.969 1.00 41.02 H new ATOM 0 HE2 HIS A 20 -12.417 13.453 -15.241 1.00 42.04 H new ATOM 287 N PHE A 21 -9.459 18.518 -18.359 1.00 72.12 N ATOM 288 CA PHE A 21 -10.415 19.586 -18.626 1.00 11.31 C ATOM 289 C PHE A 21 -10.592 19.796 -20.127 1.00 31.31 C ATOM 290 O PHE A 21 -11.581 20.315 -20.584 1.00 71.00 O ATOM 291 CB PHE A 21 -9.953 20.889 -17.969 1.00 20.41 C ATOM 292 CG PHE A 21 -10.745 21.258 -16.748 1.00 15.04 C ATOM 293 CD1 PHE A 21 -10.535 20.603 -15.545 1.00 13.11 C ATOM 294 CD2 PHE A 21 -11.701 22.260 -16.803 1.00 31.14 C ATOM 295 CE1 PHE A 21 -11.263 20.941 -14.419 1.00 24.20 C ATOM 296 CE2 PHE A 21 -12.431 22.602 -15.680 1.00 50.20 C ATOM 297 CZ PHE A 21 -12.212 21.941 -14.487 1.00 54.11 C ATOM 0 H PHE A 21 -8.507 18.839 -18.180 1.00 72.12 H new ATOM 0 HA PHE A 21 -11.376 19.293 -18.202 1.00 11.31 H new ATOM 0 HB2 PHE A 21 -8.902 20.796 -17.696 1.00 20.41 H new ATOM 0 HB3 PHE A 21 -10.023 21.698 -18.696 1.00 20.41 H new ATOM 0 HD1 PHE A 21 -9.794 19.819 -15.486 1.00 13.11 H new ATOM 0 HD2 PHE A 21 -11.878 22.779 -17.733 1.00 31.14 H new ATOM 0 HE1 PHE A 21 -11.089 20.423 -13.487 1.00 24.20 H new ATOM 0 HE2 PHE A 21 -13.172 23.386 -15.735 1.00 50.20 H new ATOM 0 HZ PHE A 21 -12.782 22.206 -13.609 1.00 54.11 H new HETATM 307 N NH2 A 22 -9.454 19.315 -21.008 1.00 34.41 N TER 310 NH2 A 22