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+ -170:sc= -0.0489 (180deg=-0.163) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 HIS : no HD1:sc= -1.87! K(o=-1.9!,f=-0.72) USER MOD Single : A 20 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -0.244 1.737 -1.408 1.00 44.22 N ATOM 2 CA GLY A 1 0.789 1.236 -0.521 1.00 24.41 C ATOM 3 C GLY A 1 2.105 1.968 -0.691 1.00 4.35 C ATOM 4 O GLY A 1 2.935 1.990 0.220 1.00 33.50 O ATOM 0 H1 GLY A 1 -1.161 1.327 -1.140 1.00 44.22 H new ATOM 0 H2 GLY A 1 -0.293 2.773 -1.333 1.00 44.22 H new ATOM 0 H3 GLY A 1 -0.019 1.471 -2.388 1.00 44.22 H new ATOM 0 HA2 GLY A 1 0.454 1.332 0.512 1.00 24.41 H new ATOM 0 HA3 GLY A 1 0.941 0.173 -0.709 1.00 24.41 H new ATOM 8 N LEU A 2 2.300 2.569 -1.859 1.00 55.51 N ATOM 9 CA LEU A 2 3.526 3.306 -2.146 1.00 73.13 C ATOM 10 C LEU A 2 3.804 4.344 -1.064 1.00 34.01 C ATOM 11 O LEU A 2 4.958 4.651 -0.765 1.00 31.20 O ATOM 12 CB LEU A 2 3.425 3.990 -3.511 1.00 25.40 C ATOM 13 CG LEU A 2 2.147 4.787 -3.770 1.00 12.22 C ATOM 14 CD1 LEU A 2 2.456 6.273 -3.873 1.00 70.31 C ATOM 15 CD2 LEU A 2 1.458 4.295 -5.034 1.00 72.22 C ATOM 0 H LEU A 2 1.625 2.561 -2.623 1.00 55.51 H new ATOM 0 HA LEU A 2 4.352 2.595 -2.162 1.00 73.13 H new ATOM 0 HB2 LEU A 2 4.277 4.661 -3.622 1.00 25.40 H new ATOM 0 HB3 LEU A 2 3.517 3.228 -4.285 1.00 25.40 H new ATOM 0 HG LEU A 2 1.470 4.635 -2.929 1.00 12.22 H new ATOM 0 HD11 LEU A 2 1.534 6.824 -4.058 1.00 70.31 H new ATOM 0 HD12 LEU A 2 2.904 6.617 -2.941 1.00 70.31 H new ATOM 0 HD13 LEU A 2 3.152 6.444 -4.695 1.00 70.31 H new ATOM 0 HD21 LEU A 2 0.550 4.874 -5.202 1.00 72.22 H new ATOM 0 HD22 LEU A 2 2.129 4.416 -5.885 1.00 72.22 H new ATOM 0 HD23 LEU A 2 1.201 3.242 -4.922 1.00 72.22 H new ATOM 27 N PHE A 3 2.738 4.880 -0.478 1.00 2.20 N ATOM 28 CA PHE A 3 2.867 5.883 0.573 1.00 42.13 C ATOM 29 C PHE A 3 3.679 5.341 1.745 1.00 3.03 C ATOM 30 O PHE A 3 4.389 6.086 2.420 1.00 63.42 O ATOM 31 CB PHE A 3 1.485 6.326 1.057 1.00 51.24 C ATOM 32 CG PHE A 3 1.275 7.812 0.991 1.00 34.10 C ATOM 33 CD1 PHE A 3 1.477 8.502 -0.193 1.00 60.14 C ATOM 34 CD2 PHE A 3 0.874 8.519 2.113 1.00 31.54 C ATOM 35 CE1 PHE A 3 1.285 9.869 -0.256 1.00 50.12 C ATOM 36 CE2 PHE A 3 0.680 9.886 2.057 1.00 72.14 C ATOM 37 CZ PHE A 3 0.885 10.562 0.870 1.00 73.32 C ATOM 0 H PHE A 3 1.776 4.637 -0.713 1.00 2.20 H new ATOM 0 HA PHE A 3 3.392 6.743 0.157 1.00 42.13 H new ATOM 0 HB2 PHE A 3 0.722 5.832 0.455 1.00 51.24 H new ATOM 0 HB3 PHE A 3 1.345 5.993 2.085 1.00 51.24 H new ATOM 0 HD1 PHE A 3 1.788 7.965 -1.077 1.00 60.14 H new ATOM 0 HD2 PHE A 3 0.711 7.995 3.043 1.00 31.54 H new ATOM 0 HE1 PHE A 3 1.448 10.395 -1.185 1.00 50.12 H new ATOM 0 HE2 PHE A 3 0.369 10.425 2.940 1.00 72.14 H new ATOM 0 HZ PHE A 3 0.733 11.630 0.822 1.00 73.32 H new ATOM 47 N GLY A 4 3.568 4.037 1.982 1.00 2.32 N ATOM 48 CA GLY A 4 4.296 3.417 3.073 1.00 23.15 C ATOM 49 C GLY A 4 5.708 3.028 2.682 1.00 41.54 C ATOM 50 O GLY A 4 6.566 2.827 3.542 1.00 73.45 O ATOM 0 H GLY A 4 2.987 3.400 1.438 1.00 2.32 H new ATOM 0 HA2 GLY A 4 4.333 4.105 3.918 1.00 23.15 H new ATOM 0 HA3 GLY A 4 3.758 2.530 3.407 1.00 23.15 H new ATOM 54 N VAL A 5 5.951 2.922 1.379 1.00 30.41 N ATOM 55 CA VAL A 5 7.269 2.554 0.875 1.00 74.13 C ATOM 56 C VAL A 5 8.154 3.783 0.702 1.00 54.21 C ATOM 57 O VAL A 5 9.381 3.683 0.704 1.00 43.30 O ATOM 58 CB VAL A 5 7.168 1.814 -0.472 1.00 54.15 C ATOM 59 CG1 VAL A 5 8.525 1.263 -0.882 1.00 72.03 C ATOM 60 CG2 VAL A 5 6.133 0.702 -0.393 1.00 22.44 C ATOM 0 H VAL A 5 5.253 3.086 0.654 1.00 30.41 H new ATOM 0 HA VAL A 5 7.716 1.889 1.614 1.00 74.13 H new ATOM 0 HB VAL A 5 6.846 2.524 -1.234 1.00 54.15 H new ATOM 0 HG11 VAL A 5 8.434 0.744 -1.836 1.00 72.03 H new ATOM 0 HG12 VAL A 5 9.236 2.083 -0.982 1.00 72.03 H new ATOM 0 HG13 VAL A 5 8.880 0.567 -0.122 1.00 72.03 H new ATOM 0 HG21 VAL A 5 6.075 0.190 -1.354 1.00 22.44 H new ATOM 0 HG22 VAL A 5 6.422 -0.009 0.381 1.00 22.44 H new ATOM 0 HG23 VAL A 5 5.160 1.128 -0.149 1.00 22.44 H new ATOM 70 N LEU A 6 7.523 4.943 0.553 1.00 60.12 N ATOM 71 CA LEU A 6 8.253 6.194 0.379 1.00 21.12 C ATOM 72 C LEU A 6 8.504 6.869 1.724 1.00 64.22 C ATOM 73 O LEU A 6 9.578 7.421 1.961 1.00 1.21 O ATOM 74 CB LEU A 6 7.476 7.137 -0.541 1.00 11.45 C ATOM 75 CG LEU A 6 7.594 8.629 -0.226 1.00 15.10 C ATOM 76 CD1 LEU A 6 9.038 9.088 -0.348 1.00 3.11 C ATOM 77 CD2 LEU A 6 6.695 9.441 -1.147 1.00 74.12 C ATOM 0 H LEU A 6 6.508 5.043 0.549 1.00 60.12 H new ATOM 0 HA LEU A 6 9.216 5.964 -0.077 1.00 21.12 H new ATOM 0 HB2 LEU A 6 7.814 6.974 -1.564 1.00 11.45 H new ATOM 0 HB3 LEU A 6 6.422 6.861 -0.505 1.00 11.45 H new ATOM 0 HG LEU A 6 7.269 8.790 0.802 1.00 15.10 H new ATOM 0 HD11 LEU A 6 9.102 10.152 -0.120 1.00 3.11 H new ATOM 0 HD12 LEU A 6 9.658 8.529 0.353 1.00 3.11 H new ATOM 0 HD13 LEU A 6 9.391 8.913 -1.364 1.00 3.11 H new ATOM 0 HD21 LEU A 6 6.792 10.500 -0.909 1.00 74.12 H new ATOM 0 HD22 LEU A 6 6.989 9.274 -2.183 1.00 74.12 H new ATOM 0 HD23 LEU A 6 5.659 9.131 -1.010 1.00 74.12 H new ATOM 89 N ALA A 7 7.507 6.818 2.601 1.00 24.01 N ATOM 90 CA ALA A 7 7.622 7.420 3.923 1.00 11.54 C ATOM 91 C ALA A 7 8.542 6.601 4.822 1.00 2.40 C ATOM 92 O ALA A 7 9.124 7.123 5.773 1.00 0.33 O ATOM 93 CB ALA A 7 6.247 7.561 4.560 1.00 22.12 C ATOM 0 H ALA A 7 6.611 6.366 2.420 1.00 24.01 H new ATOM 0 HA ALA A 7 8.060 8.411 3.806 1.00 11.54 H new ATOM 0 HB1 ALA A 7 6.348 8.012 5.547 1.00 22.12 H new ATOM 0 HB2 ALA A 7 5.619 8.195 3.934 1.00 22.12 H new ATOM 0 HB3 ALA A 7 5.788 6.577 4.656 1.00 22.12 H new ATOM 99 N LYS A 8 8.670 5.315 4.515 1.00 35.12 N ATOM 100 CA LYS A 8 9.520 4.422 5.294 1.00 15.53 C ATOM 101 C LYS A 8 10.957 4.933 5.329 1.00 34.31 C ATOM 102 O LYS A 8 11.627 4.859 6.359 1.00 42.31 O ATOM 103 CB LYS A 8 9.483 3.009 4.708 1.00 11.32 C ATOM 104 CG LYS A 8 8.975 1.960 5.682 1.00 51.02 C ATOM 105 CD LYS A 8 9.972 1.708 6.800 1.00 31.14 C ATOM 106 CE LYS A 8 9.302 1.082 8.014 1.00 54.02 C ATOM 107 NZ LYS A 8 9.670 -0.352 8.173 1.00 72.14 N ATOM 0 H LYS A 8 8.195 4.867 3.731 1.00 35.12 H new ATOM 0 HA LYS A 8 9.138 4.395 6.314 1.00 15.53 H new ATOM 0 HB2 LYS A 8 8.848 3.008 3.822 1.00 11.32 H new ATOM 0 HB3 LYS A 8 10.486 2.734 4.381 1.00 11.32 H new ATOM 0 HG2 LYS A 8 8.026 2.286 6.107 1.00 51.02 H new ATOM 0 HG3 LYS A 8 8.783 1.029 5.148 1.00 51.02 H new ATOM 0 HD2 LYS A 8 10.764 1.051 6.441 1.00 31.14 H new ATOM 0 HD3 LYS A 8 10.443 2.648 7.087 1.00 31.14 H new ATOM 0 HE2 LYS A 8 9.588 1.632 8.911 1.00 54.02 H new ATOM 0 HE3 LYS A 8 8.220 1.171 7.918 1.00 54.02 H new ATOM 0 HZ1 LYS A 8 9.193 -0.742 9.011 1.00 72.14 H new ATOM 0 HZ2 LYS A 8 9.374 -0.882 7.328 1.00 72.14 H new ATOM 0 HZ3 LYS A 8 10.700 -0.435 8.291 1.00 72.14 H new ATOM 121 N VAL A 9 11.423 5.451 4.198 1.00 43.33 N ATOM 122 CA VAL A 9 12.780 5.976 4.100 1.00 50.42 C ATOM 123 C VAL A 9 12.941 7.242 4.934 1.00 11.12 C ATOM 124 O VAL A 9 13.951 7.426 5.612 1.00 1.44 O ATOM 125 CB VAL A 9 13.158 6.286 2.639 1.00 11.11 C ATOM 126 CG1 VAL A 9 14.632 6.646 2.534 1.00 50.43 C ATOM 127 CG2 VAL A 9 12.824 5.105 1.741 1.00 72.32 C ATOM 0 H VAL A 9 10.881 5.519 3.336 1.00 43.33 H new ATOM 0 HA VAL A 9 13.446 5.204 4.484 1.00 50.42 H new ATOM 0 HB VAL A 9 12.574 7.144 2.305 1.00 11.11 H new ATOM 0 HG11 VAL A 9 14.881 6.862 1.495 1.00 50.43 H new ATOM 0 HG12 VAL A 9 14.836 7.524 3.146 1.00 50.43 H new ATOM 0 HG13 VAL A 9 15.237 5.810 2.886 1.00 50.43 H new ATOM 0 HG21 VAL A 9 13.097 5.341 0.713 1.00 72.32 H new ATOM 0 HG22 VAL A 9 13.380 4.228 2.072 1.00 72.32 H new ATOM 0 HG23 VAL A 9 11.755 4.899 1.794 1.00 72.32 H new ATOM 137 N ALA A 10 11.937 8.112 4.880 1.00 65.24 N ATOM 138 CA ALA A 10 11.966 9.360 5.632 1.00 22.44 C ATOM 139 C ALA A 10 12.173 9.098 7.121 1.00 55.34 C ATOM 140 O ALA A 10 12.668 9.958 7.848 1.00 11.04 O ATOM 141 CB ALA A 10 10.682 10.143 5.405 1.00 33.22 C ATOM 0 H ALA A 10 11.094 7.975 4.323 1.00 65.24 H new ATOM 0 HA ALA A 10 12.807 9.953 5.273 1.00 22.44 H new ATOM 0 HB1 ALA A 10 10.718 11.073 5.973 1.00 33.22 H new ATOM 0 HB2 ALA A 10 10.577 10.370 4.344 1.00 33.22 H new ATOM 0 HB3 ALA A 10 9.830 9.549 5.735 1.00 33.22 H new ATOM 147 N ALA A 11 11.789 7.907 7.566 1.00 34.42 N ATOM 148 CA ALA A 11 11.933 7.532 8.967 1.00 11.15 C ATOM 149 C ALA A 11 13.395 7.286 9.322 1.00 5.52 C ATOM 150 O ALA A 11 13.788 7.388 10.485 1.00 22.30 O ATOM 151 CB ALA A 11 11.099 6.296 9.272 1.00 1.41 C ATOM 0 H ALA A 11 11.376 7.185 6.976 1.00 34.42 H new ATOM 0 HA ALA A 11 11.572 8.360 9.577 1.00 11.15 H new ATOM 0 HB1 ALA A 11 11.217 6.028 10.322 1.00 1.41 H new ATOM 0 HB2 ALA A 11 10.049 6.506 9.066 1.00 1.41 H new ATOM 0 HB3 ALA A 11 11.433 5.468 8.646 1.00 1.41 H new ATOM 157 N HIS A 12 14.198 6.962 8.313 1.00 1.43 N ATOM 158 CA HIS A 12 15.618 6.702 8.520 1.00 63.05 C ATOM 159 C HIS A 12 16.466 7.510 7.542 1.00 4.20 C ATOM 160 O HIS A 12 17.012 6.923 6.628 1.00 54.33 O ATOM 161 CB HIS A 12 15.914 5.211 8.357 1.00 32.30 C ATOM 162 CG HIS A 12 17.159 4.767 9.061 1.00 32.53 C ATOM 163 ND1 HIS A 12 17.289 4.770 10.434 1.00 33.21 N ATOM 164 CD2 HIS A 12 18.333 4.302 8.575 1.00 62.32 C ATOM 165 CE1 HIS A 12 18.490 4.328 10.761 1.00 31.14 C ATOM 166 NE2 HIS A 12 19.143 4.036 9.651 1.00 5.53 N ATOM 0 H HIS A 12 13.890 6.873 7.345 1.00 1.43 H new ATOM 0 HA HIS A 12 15.874 7.007 9.535 1.00 63.05 H new ATOM 0 HB2 HIS A 12 15.068 4.638 8.736 1.00 32.30 H new ATOM 0 HB3 HIS A 12 16.005 4.981 7.295 1.00 32.30 H new ATOM 0 HD2 HIS A 12 18.586 4.165 7.534 1.00 62.32 H new ATOM 0 HE1 HIS A 12 18.873 4.223 11.765 1.00 31.14 H new ATOM 0 HE2 HIS A 12 20.095 3.672 9.601 1.00 5.53 H new HETATM 174 N I4G A 13 16.554 9.028 7.809 1.00 5.03 N HETATM 175 CB I4G A 13 17.331 9.939 6.957 1.00 50.42 C HETATM 176 CG I4G A 13 16.536 10.361 5.695 1.00 40.01 C HETATM 177 CD1 I4G A 13 16.467 9.212 4.660 1.00 52.22 C HETATM 178 CD2 I4G A 13 15.109 10.786 6.094 1.00 20.35 C HETATM 179 CA I4G A 13 15.977 9.669 9.004 1.00 3.40 C HETATM 180 C I4G A 13 16.913 9.770 10.184 1.00 34.32 C HETATM 181 O I4G A 13 18.135 9.700 10.060 1.00 45.11 O ATOM 193 N VAL A 14 16.312 9.906 11.362 1.00 1.52 N ATOM 194 CA VAL A 14 17.073 9.983 12.604 1.00 53.13 C ATOM 195 C VAL A 14 16.883 8.724 13.443 1.00 45.43 C ATOM 196 O VAL A 14 17.333 8.654 14.586 1.00 51.12 O ATOM 197 CB VAL A 14 16.661 11.210 13.439 1.00 45.20 C ATOM 198 CG1 VAL A 14 15.305 10.984 14.089 1.00 22.53 C ATOM 199 CG2 VAL A 14 17.720 11.519 14.487 1.00 14.43 C ATOM 0 H VAL A 14 15.301 9.965 11.482 1.00 1.52 H new ATOM 0 HA VAL A 14 18.123 10.077 12.327 1.00 53.13 H new ATOM 0 HB VAL A 14 16.578 12.070 12.774 1.00 45.20 H new ATOM 0 HG11 VAL A 14 15.031 11.862 14.675 1.00 22.53 H new ATOM 0 HG12 VAL A 14 14.555 10.815 13.316 1.00 22.53 H new ATOM 0 HG13 VAL A 14 15.355 10.113 14.743 1.00 22.53 H new ATOM 0 HG21 VAL A 14 17.414 12.389 15.068 1.00 14.43 H new ATOM 0 HG22 VAL A 14 17.837 10.662 15.150 1.00 14.43 H new ATOM 0 HG23 VAL A 14 18.669 11.728 13.994 1.00 14.43 H new ATOM 209 N GLY A 15 16.215 7.730 12.866 1.00 14.21 N ATOM 210 CA GLY A 15 15.978 6.486 13.575 1.00 13.30 C ATOM 211 C GLY A 15 17.250 5.892 14.145 1.00 5.52 C ATOM 212 O GLY A 15 17.235 5.287 15.216 1.00 21.52 O ATOM 0 H GLY A 15 15.834 7.764 11.921 1.00 14.21 H new ATOM 0 HA2 GLY A 15 15.269 6.662 14.384 1.00 13.30 H new ATOM 0 HA3 GLY A 15 15.517 5.767 12.897 1.00 13.30 H new ATOM 216 N ALA A 16 18.355 6.065 13.427 1.00 25.03 N ATOM 217 CA ALA A 16 19.642 5.542 13.868 1.00 25.33 C ATOM 218 C ALA A 16 20.054 6.152 15.204 1.00 65.41 C ATOM 219 O ALA A 16 20.228 5.441 16.194 1.00 20.32 O ATOM 220 CB ALA A 16 20.708 5.805 12.815 1.00 62.43 C ATOM 0 H ALA A 16 18.385 6.563 12.537 1.00 25.03 H new ATOM 0 HA ALA A 16 19.541 4.465 14.005 1.00 25.33 H new ATOM 0 HB1 ALA A 16 21.664 5.409 13.158 1.00 62.43 H new ATOM 0 HB2 ALA A 16 20.426 5.316 11.882 1.00 62.43 H new ATOM 0 HB3 ALA A 16 20.799 6.878 12.649 1.00 62.43 H new ATOM 226 N ILE A 17 20.210 7.471 15.224 1.00 51.04 N ATOM 227 CA ILE A 17 20.601 8.176 16.438 1.00 23.51 C ATOM 228 C ILE A 17 19.598 7.935 17.561 1.00 54.23 C ATOM 229 O ILE A 17 19.978 7.715 18.710 1.00 14.33 O ATOM 230 CB ILE A 17 20.728 9.691 16.194 1.00 62.11 C ATOM 231 CG1 ILE A 17 21.670 9.963 15.019 1.00 55.02 C ATOM 232 CG2 ILE A 17 21.225 10.390 17.450 1.00 10.15 C ATOM 233 CD1 ILE A 17 21.835 11.434 14.705 1.00 22.44 C ATOM 0 H ILE A 17 20.071 8.073 14.413 1.00 51.04 H new ATOM 0 HA ILE A 17 21.574 7.782 16.732 1.00 23.51 H new ATOM 0 HB ILE A 17 19.744 10.088 15.946 1.00 62.11 H new ATOM 0 HG12 ILE A 17 22.648 9.535 15.241 1.00 55.02 H new ATOM 0 HG13 ILE A 17 21.292 9.451 14.134 1.00 55.02 H new ATOM 0 HG21 ILE A 17 21.310 11.460 17.261 1.00 10.15 H new ATOM 0 HG22 ILE A 17 20.521 10.219 18.264 1.00 10.15 H new ATOM 0 HG23 ILE A 17 22.202 9.992 17.726 1.00 10.15 H new ATOM 0 HD11 ILE A 17 22.516 11.552 13.862 1.00 22.44 H new ATOM 0 HD12 ILE A 17 20.866 11.863 14.451 1.00 22.44 H new ATOM 0 HD13 ILE A 17 22.243 11.948 15.575 1.00 22.44 H new ATOM 245 N ALA A 18 18.314 7.977 17.218 1.00 1.15 N ATOM 246 CA ALA A 18 17.255 7.760 18.196 1.00 3.04 C ATOM 247 C ALA A 18 17.428 6.420 18.904 1.00 53.21 C ATOM 248 O ALA A 18 17.421 6.352 20.133 1.00 42.15 O ATOM 249 CB ALA A 18 15.893 7.832 17.524 1.00 55.25 C ATOM 0 H ALA A 18 17.983 8.159 16.271 1.00 1.15 H new ATOM 0 HA ALA A 18 17.320 8.549 18.946 1.00 3.04 H new ATOM 0 HB1 ALA A 18 15.112 7.668 18.266 1.00 55.25 H new ATOM 0 HB2 ALA A 18 15.762 8.815 17.071 1.00 55.25 H new ATOM 0 HB3 ALA A 18 15.827 7.065 16.752 1.00 55.25 H new ATOM 255 N GLU A 19 17.581 5.358 18.120 1.00 30.51 N ATOM 256 CA GLU A 19 17.753 4.019 18.673 1.00 5.54 C ATOM 257 C GLU A 19 18.977 3.961 19.583 1.00 23.50 C ATOM 258 O GLU A 19 19.078 3.093 20.451 1.00 65.31 O ATOM 259 CB GLU A 19 17.891 2.992 17.548 1.00 32.11 C ATOM 260 CG GLU A 19 17.026 1.758 17.742 1.00 71.22 C ATOM 261 CD GLU A 19 17.814 0.568 18.255 1.00 74.02 C ATOM 262 OE1 GLU A 19 18.687 0.071 17.513 1.00 3.52 O ATOM 263 OE2 GLU A 19 17.557 0.133 19.397 1.00 54.32 O ATOM 0 H GLU A 19 17.589 5.398 17.101 1.00 30.51 H new ATOM 0 HA GLU A 19 16.869 3.781 19.265 1.00 5.54 H new ATOM 0 HB2 GLU A 19 17.628 3.465 16.602 1.00 32.11 H new ATOM 0 HB3 GLU A 19 18.934 2.686 17.473 1.00 32.11 H new ATOM 0 HG2 GLU A 19 16.224 1.988 18.444 1.00 71.22 H new ATOM 0 HG3 GLU A 19 16.555 1.496 16.794 1.00 71.22 H new ATOM 270 N HIS A 20 19.905 4.890 19.377 1.00 25.45 N ATOM 271 CA HIS A 20 21.123 4.944 20.179 1.00 42.15 C ATOM 272 C HIS A 20 20.922 5.815 21.415 1.00 52.43 C ATOM 273 O HIS A 20 21.585 5.626 22.435 1.00 53.22 O ATOM 274 CB HIS A 20 22.284 5.484 19.343 1.00 5.24 C ATOM 275 CG HIS A 20 23.529 5.735 20.139 1.00 74.43 C ATOM 276 ND1 HIS A 20 24.321 4.721 20.635 1.00 3.31 N ATOM 277 CD2 HIS A 20 24.117 6.892 20.522 1.00 54.03 C ATOM 278 CE1 HIS A 20 25.342 5.245 21.290 1.00 30.44 C ATOM 279 NE2 HIS A 20 25.241 6.560 21.236 1.00 5.41 N ATOM 0 H HIS A 20 19.837 5.615 18.663 1.00 25.45 H new ATOM 0 HA HIS A 20 21.360 3.931 20.505 1.00 42.15 H new ATOM 0 HB2 HIS A 20 22.509 4.774 18.547 1.00 5.24 H new ATOM 0 HB3 HIS A 20 21.975 6.413 18.864 1.00 5.24 H new ATOM 0 HD2 HIS A 20 23.767 7.891 20.306 1.00 54.03 H new ATOM 0 HE1 HIS A 20 26.126 4.691 21.785 1.00 30.44 H new ATOM 0 HE2 HIS A 20 25.893 7.222 21.657 1.00 5.41 H new ATOM 287 N PHE A 21 20.003 6.771 21.316 1.00 23.31 N ATOM 288 CA PHE A 21 19.716 7.672 22.426 1.00 51.44 C ATOM 289 C PHE A 21 18.836 6.989 23.468 1.00 22.32 C ATOM 290 O PHE A 21 18.806 7.360 24.616 1.00 31.02 O ATOM 291 CB PHE A 21 19.029 8.941 21.915 1.00 61.31 C ATOM 292 CG PHE A 21 19.867 10.178 22.065 1.00 42.11 C ATOM 293 CD1 PHE A 21 20.850 10.482 21.137 1.00 24.50 C ATOM 294 CD2 PHE A 21 19.672 11.038 23.134 1.00 21.51 C ATOM 295 CE1 PHE A 21 21.623 11.620 21.272 1.00 62.42 C ATOM 296 CE2 PHE A 21 20.441 12.177 23.274 1.00 45.12 C ATOM 297 CZ PHE A 21 21.419 12.468 22.342 1.00 20.13 C ATOM 0 H PHE A 21 19.445 6.941 20.479 1.00 23.31 H new ATOM 0 HA PHE A 21 20.662 7.942 22.896 1.00 51.44 H new ATOM 0 HB2 PHE A 21 18.776 8.809 20.863 1.00 61.31 H new ATOM 0 HB3 PHE A 21 18.092 9.079 22.454 1.00 61.31 H new ATOM 0 HD1 PHE A 21 21.014 9.822 20.298 1.00 24.50 H new ATOM 0 HD2 PHE A 21 18.910 10.815 23.866 1.00 21.51 H new ATOM 0 HE1 PHE A 21 22.386 11.845 20.541 1.00 62.42 H new ATOM 0 HE2 PHE A 21 20.278 12.840 24.111 1.00 45.12 H new ATOM 0 HZ PHE A 21 22.022 13.357 22.451 1.00 20.13 H new HETATM 307 N NH2 A 22 18.004 5.819 22.978 1.00 61.34 N TER 310 NH2 A 22