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= -0.0137 (180deg=-0.16) 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) USER MOD Single : A 20 HIS : no HD1:sc= 0 X(o=0,f=-0.034) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.308 -1.084 -0.450 1.00 21.22 N ATOM 2 CA GLY A 1 2.177 0.078 -0.419 1.00 23.55 C ATOM 3 C GLY A 1 1.797 1.114 -1.457 1.00 42.11 C ATOM 4 O GLY A 1 2.648 1.866 -1.935 1.00 71.45 O ATOM 0 H1 GLY A 1 1.705 -1.831 0.155 1.00 21.22 H new ATOM 0 H2 GLY A 1 0.364 -0.821 -0.101 1.00 21.22 H new ATOM 0 H3 GLY A 1 1.231 -1.434 -1.426 1.00 21.22 H new ATOM 0 HA2 GLY A 1 2.139 0.530 0.572 1.00 23.55 H new ATOM 0 HA3 GLY A 1 3.207 -0.238 -0.586 1.00 23.55 H new ATOM 8 N LEU A 2 0.517 1.155 -1.809 1.00 32.21 N ATOM 9 CA LEU A 2 0.025 2.106 -2.799 1.00 45.45 C ATOM 10 C LEU A 2 -0.408 3.409 -2.135 1.00 34.00 C ATOM 11 O LEU A 2 -0.638 4.415 -2.807 1.00 71.42 O ATOM 12 CB LEU A 2 -1.145 1.503 -3.578 1.00 41.22 C ATOM 13 CG LEU A 2 -0.949 0.074 -4.084 1.00 61.40 C ATOM 14 CD1 LEU A 2 -1.407 -0.930 -3.038 1.00 31.43 C ATOM 15 CD2 LEU A 2 -1.698 -0.137 -5.392 1.00 10.22 C ATOM 0 H LEU A 2 -0.200 0.540 -1.423 1.00 32.21 H new ATOM 0 HA LEU A 2 0.838 2.326 -3.491 1.00 45.45 H new ATOM 0 HB2 LEU A 2 -2.029 1.523 -2.940 1.00 41.22 H new ATOM 0 HB3 LEU A 2 -1.355 2.145 -4.434 1.00 41.22 H new ATOM 0 HG LEU A 2 0.114 -0.083 -4.268 1.00 61.40 H new ATOM 0 HD11 LEU A 2 -1.260 -1.942 -3.416 1.00 31.43 H new ATOM 0 HD12 LEU A 2 -0.826 -0.795 -2.126 1.00 31.43 H new ATOM 0 HD13 LEU A 2 -2.464 -0.774 -2.822 1.00 31.43 H new ATOM 0 HD21 LEU A 2 -1.547 -1.160 -5.737 1.00 10.22 H new ATOM 0 HD22 LEU A 2 -2.762 0.039 -5.234 1.00 10.22 H new ATOM 0 HD23 LEU A 2 -1.322 0.558 -6.143 1.00 10.22 H new ATOM 27 N PHE A 3 -0.517 3.384 -0.811 1.00 2.22 N ATOM 28 CA PHE A 3 -0.922 4.563 -0.055 1.00 3.54 C ATOM 29 C PHE A 3 -0.034 5.757 -0.392 1.00 44.53 C ATOM 30 O PHE A 3 -0.457 6.908 -0.291 1.00 41.23 O ATOM 31 CB PHE A 3 -0.862 4.278 1.447 1.00 31.34 C ATOM 32 CG PHE A 3 -2.187 3.887 2.036 1.00 33.23 C ATOM 33 CD1 PHE A 3 -3.000 2.966 1.396 1.00 75.14 C ATOM 34 CD2 PHE A 3 -2.620 4.440 3.231 1.00 63.21 C ATOM 35 CE1 PHE A 3 -4.221 2.605 1.935 1.00 3.21 C ATOM 36 CE2 PHE A 3 -3.839 4.083 3.775 1.00 21.44 C ATOM 37 CZ PHE A 3 -4.640 3.163 3.127 1.00 1.20 C ATOM 0 H PHE A 3 -0.330 2.560 -0.239 1.00 2.22 H new ATOM 0 HA PHE A 3 -1.948 4.805 -0.332 1.00 3.54 H new ATOM 0 HB2 PHE A 3 -0.143 3.479 1.629 1.00 31.34 H new ATOM 0 HB3 PHE A 3 -0.492 5.164 1.962 1.00 31.34 H new ATOM 0 HD1 PHE A 3 -2.676 2.525 0.465 1.00 75.14 H new ATOM 0 HD2 PHE A 3 -1.997 5.159 3.743 1.00 63.21 H new ATOM 0 HE1 PHE A 3 -4.846 1.888 1.425 1.00 3.21 H new ATOM 0 HE2 PHE A 3 -4.165 4.523 4.706 1.00 21.44 H new ATOM 0 HZ PHE A 3 -5.592 2.881 3.552 1.00 1.20 H new ATOM 47 N GLY A 4 1.202 5.474 -0.794 1.00 31.14 N ATOM 48 CA GLY A 4 2.131 6.534 -1.139 1.00 62.44 C ATOM 49 C GLY A 4 2.131 6.844 -2.623 1.00 75.11 C ATOM 50 O GLY A 4 2.636 7.883 -3.048 1.00 14.23 O ATOM 0 H GLY A 4 1.576 4.530 -0.887 1.00 31.14 H new ATOM 0 HA2 GLY A 4 1.872 7.435 -0.583 1.00 62.44 H new ATOM 0 HA3 GLY A 4 3.136 6.247 -0.831 1.00 62.44 H new ATOM 54 N VAL A 5 1.563 5.940 -3.415 1.00 63.51 N ATOM 55 CA VAL A 5 1.500 6.121 -4.860 1.00 54.44 C ATOM 56 C VAL A 5 0.213 6.830 -5.269 1.00 30.11 C ATOM 57 O VAL A 5 0.241 7.810 -6.015 1.00 33.14 O ATOM 58 CB VAL A 5 1.588 4.773 -5.600 1.00 54.31 C ATOM 59 CG1 VAL A 5 1.724 4.994 -7.099 1.00 3.42 C ATOM 60 CG2 VAL A 5 2.749 3.948 -5.067 1.00 13.05 C ATOM 0 H VAL A 5 1.140 5.075 -3.080 1.00 63.51 H new ATOM 0 HA VAL A 5 2.355 6.736 -5.139 1.00 54.44 H new ATOM 0 HB VAL A 5 0.666 4.219 -5.421 1.00 54.31 H new ATOM 0 HG11 VAL A 5 1.785 4.030 -7.605 1.00 3.42 H new ATOM 0 HG12 VAL A 5 0.857 5.542 -7.466 1.00 3.42 H new ATOM 0 HG13 VAL A 5 2.628 5.568 -7.302 1.00 3.42 H new ATOM 0 HG21 VAL A 5 2.796 2.999 -5.601 1.00 13.05 H new ATOM 0 HG22 VAL A 5 3.681 4.494 -5.214 1.00 13.05 H new ATOM 0 HG23 VAL A 5 2.603 3.759 -4.003 1.00 13.05 H new ATOM 70 N LEU A 6 -0.914 6.329 -4.776 1.00 20.44 N ATOM 71 CA LEU A 6 -2.213 6.914 -5.089 1.00 31.24 C ATOM 72 C LEU A 6 -2.319 8.331 -4.535 1.00 54.22 C ATOM 73 O LEU A 6 -3.068 9.157 -5.056 1.00 74.12 O ATOM 74 CB LEU A 6 -3.336 6.046 -4.518 1.00 72.22 C ATOM 75 CG LEU A 6 -4.691 6.156 -5.218 1.00 51.04 C ATOM 76 CD1 LEU A 6 -4.724 5.277 -6.459 1.00 21.00 C ATOM 77 CD2 LEU A 6 -5.816 5.779 -4.265 1.00 71.05 C ATOM 0 H LEU A 6 -0.955 5.519 -4.158 1.00 20.44 H new ATOM 0 HA LEU A 6 -2.312 6.959 -6.174 1.00 31.24 H new ATOM 0 HB2 LEU A 6 -3.016 5.005 -4.551 1.00 72.22 H new ATOM 0 HB3 LEU A 6 -3.470 6.305 -3.468 1.00 72.22 H new ATOM 0 HG LEU A 6 -4.835 7.191 -5.527 1.00 51.04 H new ATOM 0 HD11 LEU A 6 -5.696 5.368 -6.944 1.00 21.00 H new ATOM 0 HD12 LEU A 6 -3.943 5.594 -7.150 1.00 21.00 H new ATOM 0 HD13 LEU A 6 -4.557 4.238 -6.174 1.00 21.00 H new ATOM 0 HD21 LEU A 6 -6.773 5.863 -4.780 1.00 71.05 H new ATOM 0 HD22 LEU A 6 -5.676 4.753 -3.925 1.00 71.05 H new ATOM 0 HD23 LEU A 6 -5.806 6.451 -3.407 1.00 71.05 H new ATOM 89 N ALA A 7 -1.563 8.606 -3.478 1.00 10.24 N ATOM 90 CA ALA A 7 -1.569 9.925 -2.856 1.00 61.24 C ATOM 91 C ALA A 7 -0.878 10.953 -3.745 1.00 3.41 C ATOM 92 O ALA A 7 -1.171 12.147 -3.675 1.00 2.24 O ATOM 93 CB ALA A 7 -0.899 9.868 -1.492 1.00 2.25 C ATOM 0 H ALA A 7 -0.938 7.933 -3.034 1.00 10.24 H new ATOM 0 HA ALA A 7 -2.606 10.234 -2.726 1.00 61.24 H new ATOM 0 HB1 ALA A 7 -0.911 10.859 -1.039 1.00 2.25 H new ATOM 0 HB2 ALA A 7 -1.438 9.170 -0.851 1.00 2.25 H new ATOM 0 HB3 ALA A 7 0.132 9.534 -1.607 1.00 2.25 H new ATOM 99 N LYS A 8 0.042 10.484 -4.581 1.00 21.54 N ATOM 100 CA LYS A 8 0.776 11.362 -5.484 1.00 73.22 C ATOM 101 C LYS A 8 -0.143 11.916 -6.569 1.00 5.33 C ATOM 102 O LYS A 8 0.063 13.025 -7.063 1.00 61.22 O ATOM 103 CB LYS A 8 1.943 10.608 -6.126 1.00 32.23 C ATOM 104 CG LYS A 8 3.282 10.884 -5.465 1.00 1.30 C ATOM 105 CD LYS A 8 4.425 10.793 -6.462 1.00 2.20 C ATOM 106 CE LYS A 8 5.671 11.498 -5.948 1.00 20.05 C ATOM 107 NZ LYS A 8 6.738 10.531 -5.566 1.00 53.25 N ATOM 0 H LYS A 8 0.297 9.499 -4.652 1.00 21.54 H new ATOM 0 HA LYS A 8 1.167 12.196 -4.902 1.00 73.22 H new ATOM 0 HB2 LYS A 8 1.740 9.538 -6.084 1.00 32.23 H new ATOM 0 HB3 LYS A 8 2.005 10.880 -7.180 1.00 32.23 H new ATOM 0 HG2 LYS A 8 3.269 11.877 -5.015 1.00 1.30 H new ATOM 0 HG3 LYS A 8 3.444 10.170 -4.658 1.00 1.30 H new ATOM 0 HD2 LYS A 8 4.654 9.746 -6.660 1.00 2.20 H new ATOM 0 HD3 LYS A 8 4.119 11.237 -7.409 1.00 2.20 H new ATOM 0 HE2 LYS A 8 6.050 12.172 -6.716 1.00 20.05 H new ATOM 0 HE3 LYS A 8 5.411 12.112 -5.085 1.00 20.05 H new ATOM 0 HZ1 LYS A 8 7.570 11.051 -5.221 1.00 53.25 H new ATOM 0 HZ2 LYS A 8 6.385 9.904 -4.815 1.00 53.25 H new ATOM 0 HZ3 LYS A 8 7.004 9.962 -6.395 1.00 53.25 H new ATOM 121 N VAL A 9 -1.157 11.139 -6.933 1.00 72.23 N ATOM 122 CA VAL A 9 -2.109 11.553 -7.957 1.00 44.53 C ATOM 123 C VAL A 9 -2.986 12.698 -7.462 1.00 24.35 C ATOM 124 O VAL A 9 -3.428 13.538 -8.244 1.00 1.20 O ATOM 125 CB VAL A 9 -3.009 10.383 -8.394 1.00 34.24 C ATOM 126 CG1 VAL A 9 -3.927 10.809 -9.529 1.00 41.34 C ATOM 127 CG2 VAL A 9 -2.165 9.185 -8.801 1.00 31.54 C ATOM 0 H VAL A 9 -1.341 10.219 -6.534 1.00 72.23 H new ATOM 0 HA VAL A 9 -1.525 11.891 -8.813 1.00 44.53 H new ATOM 0 HB VAL A 9 -3.630 10.090 -7.548 1.00 34.24 H new ATOM 0 HG11 VAL A 9 -4.555 9.968 -9.824 1.00 41.34 H new ATOM 0 HG12 VAL A 9 -4.557 11.634 -9.197 1.00 41.34 H new ATOM 0 HG13 VAL A 9 -3.328 11.130 -10.381 1.00 41.34 H new ATOM 0 HG21 VAL A 9 -2.818 8.367 -9.107 1.00 31.54 H new ATOM 0 HG22 VAL A 9 -1.517 9.462 -9.632 1.00 31.54 H new ATOM 0 HG23 VAL A 9 -1.555 8.866 -7.956 1.00 31.54 H new ATOM 137 N ALA A 10 -3.233 12.724 -6.156 1.00 23.30 N ATOM 138 CA ALA A 10 -4.055 13.766 -5.555 1.00 2.43 C ATOM 139 C ALA A 10 -3.271 15.066 -5.405 1.00 24.44 C ATOM 140 O ALA A 10 -3.853 16.140 -5.258 1.00 70.33 O ATOM 141 CB ALA A 10 -4.584 13.308 -4.204 1.00 30.02 C ATOM 0 H ALA A 10 -2.875 12.035 -5.495 1.00 23.30 H new ATOM 0 HA ALA A 10 -4.899 13.956 -6.218 1.00 2.43 H new ATOM 0 HB1 ALA A 10 -5.196 14.097 -3.767 1.00 30.02 H new ATOM 0 HB2 ALA A 10 -5.188 12.410 -4.335 1.00 30.02 H new ATOM 0 HB3 ALA A 10 -3.747 13.089 -3.541 1.00 30.02 H new ATOM 147 N ALA A 11 -1.946 14.960 -5.441 1.00 74.41 N ATOM 148 CA ALA A 11 -1.083 16.127 -5.310 1.00 63.54 C ATOM 149 C ALA A 11 -1.007 16.903 -6.621 1.00 30.04 C ATOM 150 O ALA A 11 -0.451 18.001 -6.672 1.00 73.32 O ATOM 151 CB ALA A 11 0.309 15.705 -4.863 1.00 2.40 C ATOM 0 H ALA A 11 -1.448 14.078 -5.560 1.00 74.41 H new ATOM 0 HA ALA A 11 -1.513 16.784 -4.554 1.00 63.54 H new ATOM 0 HB1 ALA A 11 0.944 16.586 -4.769 1.00 2.40 H new ATOM 0 HB2 ALA A 11 0.244 15.200 -3.899 1.00 2.40 H new ATOM 0 HB3 ALA A 11 0.738 15.026 -5.600 1.00 2.40 H new ATOM 157 N HIS A 12 -1.569 16.326 -7.678 1.00 44.14 N ATOM 158 CA HIS A 12 -1.564 16.965 -8.990 1.00 33.23 C ATOM 159 C HIS A 12 -2.653 18.030 -9.079 1.00 30.12 C ATOM 160 O HIS A 12 -3.653 17.892 -8.402 1.00 12.01 O ATOM 161 CB HIS A 12 -1.764 15.921 -10.089 1.00 51.32 C ATOM 162 CG HIS A 12 -0.556 15.721 -10.952 1.00 12.21 C ATOM 163 ND1 HIS A 12 -0.488 16.147 -12.262 1.00 20.33 N ATOM 164 CD2 HIS A 12 0.636 15.138 -10.685 1.00 11.54 C ATOM 165 CE1 HIS A 12 0.693 15.833 -12.763 1.00 61.34 C ATOM 166 NE2 HIS A 12 1.394 15.220 -11.826 1.00 43.44 N ATOM 0 H HIS A 12 -2.033 15.418 -7.652 1.00 44.14 H new ATOM 0 HA HIS A 12 -0.596 17.447 -9.129 1.00 33.23 H new ATOM 0 HB2 HIS A 12 -2.034 14.970 -9.630 1.00 51.32 H new ATOM 0 HB3 HIS A 12 -2.603 16.222 -10.716 1.00 51.32 H new ATOM 0 HD2 HIS A 12 0.935 14.691 -9.748 1.00 11.54 H new ATOM 0 HE1 HIS A 12 1.029 16.042 -13.768 1.00 61.34 H new ATOM 0 HE2 HIS A 12 2.344 14.865 -11.933 1.00 43.44 H new HETATM 174 N I4G A 13 -2.378 19.207 -10.039 1.00 0.34 N HETATM 175 CB I4G A 13 -1.144 19.313 -10.830 1.00 51.32 C HETATM 176 CG I4G A 13 -0.061 20.143 -10.095 1.00 50.55 C HETATM 177 CD1 I4G A 13 1.260 19.350 -9.954 1.00 5.13 C HETATM 178 CD2 I4G A 13 0.201 21.455 -10.862 1.00 60.12 C HETATM 179 CA I4G A 13 -3.263 20.380 -10.147 1.00 54.41 C HETATM 180 C I4G A 13 -4.273 20.312 -11.267 1.00 63.51 C HETATM 181 O I4G A 13 -4.394 19.316 -11.981 1.00 31.45 O ATOM 193 N VAL A 14 -4.992 21.416 -11.439 1.00 1.20 N ATOM 194 CA VAL A 14 -5.986 21.524 -12.500 1.00 70.10 C ATOM 195 C VAL A 14 -5.520 22.476 -13.595 1.00 43.24 C ATOM 196 O VAL A 14 -6.265 22.782 -14.525 1.00 41.03 O ATOM 197 CB VAL A 14 -7.340 22.012 -11.953 1.00 14.12 C ATOM 198 CG1 VAL A 14 -7.268 23.487 -11.586 1.00 72.44 C ATOM 199 CG2 VAL A 14 -8.446 21.760 -12.966 1.00 74.43 C ATOM 0 H VAL A 14 -4.905 22.249 -10.857 1.00 1.20 H new ATOM 0 HA VAL A 14 -6.111 20.526 -12.919 1.00 70.10 H new ATOM 0 HB VAL A 14 -7.571 21.448 -11.049 1.00 14.12 H new ATOM 0 HG11 VAL A 14 -8.234 23.814 -11.201 1.00 72.44 H new ATOM 0 HG12 VAL A 14 -6.504 23.635 -10.822 1.00 72.44 H new ATOM 0 HG13 VAL A 14 -7.014 24.070 -12.471 1.00 72.44 H new ATOM 0 HG21 VAL A 14 -9.396 22.111 -12.563 1.00 74.43 H new ATOM 0 HG22 VAL A 14 -8.223 22.296 -13.889 1.00 74.43 H new ATOM 0 HG23 VAL A 14 -8.513 20.692 -13.174 1.00 74.43 H new ATOM 209 N GLY A 15 -4.280 22.942 -13.479 1.00 1.43 N ATOM 210 CA GLY A 15 -3.735 23.855 -14.466 1.00 43.41 C ATOM 211 C GLY A 15 -3.643 23.232 -15.845 1.00 35.34 C ATOM 212 O GLY A 15 -3.976 23.868 -16.844 1.00 74.42 O ATOM 0 H GLY A 15 -3.643 22.703 -12.719 1.00 1.43 H new ATOM 0 HA2 GLY A 15 -4.359 24.747 -14.515 1.00 43.41 H new ATOM 0 HA3 GLY A 15 -2.743 24.177 -14.149 1.00 43.41 H new ATOM 216 N ALA A 16 -3.189 21.984 -15.899 1.00 35.21 N ATOM 217 CA ALA A 16 -3.056 21.274 -17.165 1.00 23.11 C ATOM 218 C ALA A 16 -4.395 21.185 -17.889 1.00 20.14 C ATOM 219 O ALA A 16 -4.476 21.419 -19.095 1.00 1.22 O ATOM 220 CB ALA A 16 -2.486 19.883 -16.932 1.00 62.51 C ATOM 0 H ALA A 16 -2.907 21.444 -15.081 1.00 35.21 H new ATOM 0 HA ALA A 16 -2.368 21.836 -17.797 1.00 23.11 H new ATOM 0 HB1 ALA A 16 -2.392 19.364 -17.886 1.00 62.51 H new ATOM 0 HB2 ALA A 16 -1.504 19.966 -16.465 1.00 62.51 H new ATOM 0 HB3 ALA A 16 -3.153 19.322 -16.278 1.00 62.51 H new ATOM 226 N ILE A 17 -5.442 20.845 -17.145 1.00 73.42 N ATOM 227 CA ILE A 17 -6.778 20.725 -17.717 1.00 2.20 C ATOM 228 C ILE A 17 -7.233 22.045 -18.331 1.00 30.24 C ATOM 229 O ILE A 17 -7.837 22.067 -19.402 1.00 74.14 O ATOM 230 CB ILE A 17 -7.806 20.282 -16.659 1.00 3.41 C ATOM 231 CG1 ILE A 17 -7.333 19.006 -15.960 1.00 1.11 C ATOM 232 CG2 ILE A 17 -9.168 20.067 -17.301 1.00 41.53 C ATOM 233 CD1 ILE A 17 -8.285 18.513 -14.893 1.00 12.52 C ATOM 0 H ILE A 17 -5.391 20.648 -16.146 1.00 73.42 H new ATOM 0 HA ILE A 17 -6.721 19.965 -18.496 1.00 2.20 H new ATOM 0 HB ILE A 17 -7.899 21.070 -15.912 1.00 3.41 H new ATOM 0 HG12 ILE A 17 -7.198 18.222 -16.705 1.00 1.11 H new ATOM 0 HG13 ILE A 17 -6.358 19.189 -15.509 1.00 1.11 H new ATOM 0 HG21 ILE A 17 -9.883 19.754 -16.540 1.00 41.53 H new ATOM 0 HG22 ILE A 17 -9.506 20.998 -17.757 1.00 41.53 H new ATOM 0 HG23 ILE A 17 -9.092 19.295 -18.067 1.00 41.53 H new ATOM 0 HD11 ILE A 17 -7.886 17.606 -14.440 1.00 12.52 H new ATOM 0 HD12 ILE A 17 -8.402 19.280 -14.127 1.00 12.52 H new ATOM 0 HD13 ILE A 17 -9.255 18.298 -15.342 1.00 12.52 H new ATOM 245 N ALA A 18 -6.937 23.144 -17.644 1.00 61.42 N ATOM 246 CA ALA A 18 -7.312 24.468 -18.123 1.00 51.15 C ATOM 247 C ALA A 18 -6.460 24.881 -19.319 1.00 13.00 C ATOM 248 O ALA A 18 -6.941 25.550 -20.233 1.00 71.32 O ATOM 249 CB ALA A 18 -7.184 25.490 -17.004 1.00 13.33 C ATOM 0 H ALA A 18 -6.439 23.143 -16.754 1.00 61.42 H new ATOM 0 HA ALA A 18 -8.352 24.429 -18.447 1.00 51.15 H new ATOM 0 HB1 ALA A 18 -7.467 26.475 -17.376 1.00 13.33 H new ATOM 0 HB2 ALA A 18 -7.840 25.211 -16.180 1.00 13.33 H new ATOM 0 HB3 ALA A 18 -6.152 25.518 -16.653 1.00 13.33 H new ATOM 255 N GLU A 19 -5.193 24.479 -19.304 1.00 73.43 N ATOM 256 CA GLU A 19 -4.275 24.809 -20.388 1.00 0.13 C ATOM 257 C GLU A 19 -4.713 24.150 -21.692 1.00 51.25 C ATOM 258 O GLU A 19 -4.337 24.589 -22.780 1.00 11.42 O ATOM 259 CB GLU A 19 -2.853 24.368 -20.033 1.00 52.43 C ATOM 260 CG GLU A 19 -1.779 25.321 -20.531 1.00 21.31 C ATOM 261 CD GLU A 19 -0.466 24.619 -20.820 1.00 51.23 C ATOM 262 OE1 GLU A 19 -0.339 23.429 -20.464 1.00 71.10 O ATOM 263 OE2 GLU A 19 0.434 25.260 -21.402 1.00 71.23 O ATOM 0 H GLU A 19 -4.779 23.925 -18.554 1.00 73.43 H new ATOM 0 HA GLU A 19 -4.289 25.890 -20.525 1.00 0.13 H new ATOM 0 HB2 GLU A 19 -2.770 24.274 -18.950 1.00 52.43 H new ATOM 0 HB3 GLU A 19 -2.673 23.379 -20.453 1.00 52.43 H new ATOM 0 HG2 GLU A 19 -2.129 25.816 -21.437 1.00 21.31 H new ATOM 0 HG3 GLU A 19 -1.615 26.099 -19.786 1.00 21.31 H new ATOM 270 N HIS A 20 -5.510 23.093 -21.576 1.00 72.30 N ATOM 271 CA HIS A 20 -6.000 22.372 -22.746 1.00 12.22 C ATOM 272 C HIS A 20 -7.248 23.042 -23.313 1.00 41.23 C ATOM 273 O HIS A 20 -7.522 22.955 -24.511 1.00 5.45 O ATOM 274 CB HIS A 20 -6.307 20.919 -22.384 1.00 34.20 C ATOM 275 CG HIS A 20 -5.570 19.923 -23.226 1.00 12.31 C ATOM 276 ND1 HIS A 20 -5.640 19.904 -24.603 1.00 4.30 N ATOM 277 CD2 HIS A 20 -4.743 18.910 -22.878 1.00 74.43 C ATOM 278 CE1 HIS A 20 -4.889 18.921 -25.066 1.00 23.11 C ATOM 279 NE2 HIS A 20 -4.334 18.302 -24.040 1.00 5.04 N ATOM 0 H HIS A 20 -5.831 22.716 -20.684 1.00 72.30 H new ATOM 0 HA HIS A 20 -5.220 22.392 -23.508 1.00 12.22 H new ATOM 0 HB2 HIS A 20 -6.056 20.753 -21.336 1.00 34.20 H new ATOM 0 HB3 HIS A 20 -7.378 20.746 -22.486 1.00 34.20 H new ATOM 0 HD2 HIS A 20 -4.458 18.632 -21.874 1.00 74.43 H new ATOM 0 HE1 HIS A 20 -4.752 18.667 -26.107 1.00 23.11 H new ATOM 0 HE2 HIS A 20 -3.704 17.502 -24.100 1.00 5.04 H new ATOM 287 N PHE A 21 -8.002 23.710 -22.446 1.00 23.42 N ATOM 288 CA PHE A 21 -9.222 24.393 -22.860 1.00 65.13 C ATOM 289 C PHE A 21 -8.975 25.889 -23.035 1.00 23.54 C ATOM 290 O PHE A 21 -9.880 26.665 -23.216 1.00 15.30 O ATOM 291 CB PHE A 21 -10.333 24.164 -21.834 1.00 52.11 C ATOM 292 CG PHE A 21 -11.156 22.937 -22.105 1.00 50.12 C ATOM 293 CD1 PHE A 21 -12.196 22.972 -23.020 1.00 42.54 C ATOM 294 CD2 PHE A 21 -10.889 21.748 -21.445 1.00 54.44 C ATOM 295 CE1 PHE A 21 -12.955 21.845 -23.271 1.00 1.00 C ATOM 296 CE2 PHE A 21 -11.645 20.617 -21.692 1.00 41.52 C ATOM 297 CZ PHE A 21 -12.678 20.666 -22.607 1.00 73.21 C ATOM 0 H PHE A 21 -7.789 23.793 -21.452 1.00 23.42 H new ATOM 0 HA PHE A 21 -9.533 23.980 -23.819 1.00 65.13 H new ATOM 0 HB2 PHE A 21 -9.889 24.082 -20.842 1.00 52.11 H new ATOM 0 HB3 PHE A 21 -10.988 25.035 -21.819 1.00 52.11 H new ATOM 0 HD1 PHE A 21 -12.416 23.891 -23.543 1.00 42.54 H new ATOM 0 HD2 PHE A 21 -10.081 21.704 -20.730 1.00 54.44 H new ATOM 0 HE1 PHE A 21 -13.764 21.886 -23.985 1.00 1.00 H new ATOM 0 HE2 PHE A 21 -11.428 19.697 -21.170 1.00 41.52 H new ATOM 0 HZ PHE A 21 -13.269 19.783 -22.803 1.00 73.21 H new HETATM 307 N NH2 A 22 -7.528 26.340 -22.966 1.00 22.11 N TER 310 NH2 A 22