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=-0.073) USER MOD Single : A 20 HIS :FLIP no HD1:sc= -0.144 F(o=-0.81,f=-0.14) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -1.957 -0.225 -4.653 1.00 52.13 N ATOM 2 CA GLY A 1 -2.783 0.954 -4.468 1.00 30.15 C ATOM 3 C GLY A 1 -2.104 2.220 -4.953 1.00 34.44 C ATOM 4 O GLY A 1 -1.329 2.836 -4.221 1.00 45.44 O ATOM 0 H1 GLY A 1 -2.466 -1.063 -4.306 1.00 52.13 H new ATOM 0 H2 GLY A 1 -1.743 -0.344 -5.664 1.00 52.13 H new ATOM 0 H3 GLY A 1 -1.070 -0.114 -4.122 1.00 52.13 H new ATOM 0 HA2 GLY A 1 -3.724 0.822 -5.003 1.00 30.15 H new ATOM 0 HA3 GLY A 1 -3.029 1.059 -3.411 1.00 30.15 H new ATOM 8 N LEU A 2 -2.395 2.608 -6.189 1.00 62.35 N ATOM 9 CA LEU A 2 -1.806 3.808 -6.773 1.00 24.11 C ATOM 10 C LEU A 2 -2.666 5.033 -6.482 1.00 1.40 C ATOM 11 O LEU A 2 -2.237 6.169 -6.688 1.00 11.01 O ATOM 12 CB LEU A 2 -1.638 3.635 -8.284 1.00 12.25 C ATOM 13 CG LEU A 2 -1.023 2.313 -8.744 1.00 1.22 C ATOM 14 CD1 LEU A 2 -2.107 1.271 -8.973 1.00 43.34 C ATOM 15 CD2 LEU A 2 -0.202 2.519 -10.008 1.00 63.23 C ATOM 0 H LEU A 2 -3.035 2.109 -6.807 1.00 62.35 H new ATOM 0 HA LEU A 2 -0.826 3.959 -6.320 1.00 24.11 H new ATOM 0 HB2 LEU A 2 -2.617 3.740 -8.752 1.00 12.25 H new ATOM 0 HB3 LEU A 2 -1.017 4.450 -8.656 1.00 12.25 H new ATOM 0 HG LEU A 2 -0.360 1.950 -7.959 1.00 1.22 H new ATOM 0 HD11 LEU A 2 -1.650 0.337 -9.300 1.00 43.34 H new ATOM 0 HD12 LEU A 2 -2.652 1.103 -8.044 1.00 43.34 H new ATOM 0 HD13 LEU A 2 -2.796 1.626 -9.739 1.00 43.34 H new ATOM 0 HD21 LEU A 2 0.228 1.568 -10.321 1.00 63.23 H new ATOM 0 HD22 LEU A 2 -0.844 2.905 -10.800 1.00 63.23 H new ATOM 0 HD23 LEU A 2 0.599 3.232 -9.810 1.00 63.23 H new ATOM 27 N PHE A 3 -3.881 4.796 -6.000 1.00 74.10 N ATOM 28 CA PHE A 3 -4.802 5.880 -5.679 1.00 40.32 C ATOM 29 C PHE A 3 -4.151 6.884 -4.732 1.00 50.00 C ATOM 30 O PHE A 3 -4.502 8.063 -4.723 1.00 2.22 O ATOM 31 CB PHE A 3 -6.080 5.323 -5.050 1.00 34.03 C ATOM 32 CG PHE A 3 -7.202 5.141 -6.032 1.00 12.12 C ATOM 33 CD1 PHE A 3 -6.971 4.558 -7.267 1.00 73.21 C ATOM 34 CD2 PHE A 3 -8.487 5.554 -5.720 1.00 15.03 C ATOM 35 CE1 PHE A 3 -8.001 4.389 -8.173 1.00 75.41 C ATOM 36 CE2 PHE A 3 -9.522 5.387 -6.621 1.00 45.03 C ATOM 37 CZ PHE A 3 -9.278 4.805 -7.850 1.00 31.20 C ATOM 0 H PHE A 3 -4.251 3.862 -5.823 1.00 74.10 H new ATOM 0 HA PHE A 3 -5.056 6.394 -6.606 1.00 40.32 H new ATOM 0 HB2 PHE A 3 -5.857 4.364 -4.583 1.00 34.03 H new ATOM 0 HB3 PHE A 3 -6.408 5.995 -4.257 1.00 34.03 H new ATOM 0 HD1 PHE A 3 -5.974 4.232 -7.525 1.00 73.21 H new ATOM 0 HD2 PHE A 3 -8.682 6.012 -4.762 1.00 15.03 H new ATOM 0 HE1 PHE A 3 -7.808 3.932 -9.132 1.00 75.41 H new ATOM 0 HE2 PHE A 3 -10.520 5.711 -6.365 1.00 45.03 H new ATOM 0 HZ PHE A 3 -10.084 4.676 -8.557 1.00 31.20 H new ATOM 47 N GLY A 4 -3.200 6.406 -3.935 1.00 11.01 N ATOM 48 CA GLY A 4 -2.515 7.273 -2.994 1.00 54.43 C ATOM 49 C GLY A 4 -1.226 7.837 -3.558 1.00 53.42 C ATOM 50 O GLY A 4 -0.671 8.795 -3.020 1.00 14.40 O ATOM 0 H GLY A 4 -2.892 5.434 -3.924 1.00 11.01 H new ATOM 0 HA2 GLY A 4 -3.175 8.094 -2.714 1.00 54.43 H new ATOM 0 HA3 GLY A 4 -2.296 6.715 -2.084 1.00 54.43 H new ATOM 54 N VAL A 5 -0.747 7.241 -4.645 1.00 41.12 N ATOM 55 CA VAL A 5 0.486 7.689 -5.282 1.00 55.34 C ATOM 56 C VAL A 5 0.206 8.770 -6.321 1.00 12.14 C ATOM 57 O VAL A 5 0.903 9.784 -6.381 1.00 13.13 O ATOM 58 CB VAL A 5 1.224 6.520 -5.961 1.00 1.23 C ATOM 59 CG1 VAL A 5 2.598 6.963 -6.440 1.00 70.25 C ATOM 60 CG2 VAL A 5 1.338 5.339 -5.009 1.00 74.43 C ATOM 0 H VAL A 5 -1.194 6.447 -5.103 1.00 41.12 H new ATOM 0 HA VAL A 5 1.118 8.100 -4.495 1.00 55.34 H new ATOM 0 HB VAL A 5 0.647 6.203 -6.830 1.00 1.23 H new ATOM 0 HG11 VAL A 5 3.105 6.124 -6.917 1.00 70.25 H new ATOM 0 HG12 VAL A 5 2.488 7.776 -7.157 1.00 70.25 H new ATOM 0 HG13 VAL A 5 3.187 7.306 -5.589 1.00 70.25 H new ATOM 0 HG21 VAL A 5 1.862 4.522 -5.504 1.00 74.43 H new ATOM 0 HG22 VAL A 5 1.893 5.640 -4.120 1.00 74.43 H new ATOM 0 HG23 VAL A 5 0.341 5.008 -4.719 1.00 74.43 H new ATOM 70 N LEU A 6 -0.818 8.548 -7.137 1.00 34.43 N ATOM 71 CA LEU A 6 -1.192 9.503 -8.174 1.00 1.22 C ATOM 72 C LEU A 6 -1.796 10.763 -7.562 1.00 32.25 C ATOM 73 O LEU A 6 -1.595 11.867 -8.065 1.00 55.52 O ATOM 74 CB LEU A 6 -2.187 8.867 -9.146 1.00 43.44 C ATOM 75 CG LEU A 6 -1.897 9.074 -10.634 1.00 10.15 C ATOM 76 CD1 LEU A 6 -0.771 8.160 -11.090 1.00 63.11 C ATOM 77 CD2 LEU A 6 -3.152 8.832 -11.460 1.00 65.50 C ATOM 0 H LEU A 6 -1.405 7.714 -7.101 1.00 34.43 H new ATOM 0 HA LEU A 6 -0.290 9.782 -8.718 1.00 1.22 H new ATOM 0 HB2 LEU A 6 -2.223 7.796 -8.949 1.00 43.44 H new ATOM 0 HB3 LEU A 6 -3.179 9.264 -8.931 1.00 43.44 H new ATOM 0 HG LEU A 6 -1.582 10.107 -10.784 1.00 10.15 H new ATOM 0 HD11 LEU A 6 -0.579 8.321 -12.151 1.00 63.11 H new ATOM 0 HD12 LEU A 6 0.131 8.382 -10.520 1.00 63.11 H new ATOM 0 HD13 LEU A 6 -1.057 7.121 -10.927 1.00 63.11 H new ATOM 0 HD21 LEU A 6 -2.928 8.984 -12.516 1.00 65.50 H new ATOM 0 HD22 LEU A 6 -3.498 7.810 -11.306 1.00 65.50 H new ATOM 0 HD23 LEU A 6 -3.931 9.529 -11.151 1.00 65.50 H new ATOM 89 N ALA A 7 -2.535 10.588 -6.471 1.00 14.31 N ATOM 90 CA ALA A 7 -3.165 11.711 -5.787 1.00 52.13 C ATOM 91 C ALA A 7 -2.120 12.637 -5.174 1.00 70.30 C ATOM 92 O ALA A 7 -2.328 13.846 -5.075 1.00 41.34 O ATOM 93 CB ALA A 7 -4.121 11.208 -4.716 1.00 21.33 C ATOM 0 H ALA A 7 -2.712 9.680 -6.042 1.00 14.31 H new ATOM 0 HA ALA A 7 -3.730 12.282 -6.524 1.00 52.13 H new ATOM 0 HB1 ALA A 7 -4.584 12.057 -4.214 1.00 21.33 H new ATOM 0 HB2 ALA A 7 -4.894 10.594 -5.178 1.00 21.33 H new ATOM 0 HB3 ALA A 7 -3.571 10.612 -3.988 1.00 21.33 H new ATOM 99 N LYS A 8 -0.996 12.061 -4.762 1.00 45.12 N ATOM 100 CA LYS A 8 0.084 12.834 -4.159 1.00 34.14 C ATOM 101 C LYS A 8 0.687 13.806 -5.168 1.00 23.45 C ATOM 102 O LYS A 8 0.915 14.975 -4.858 1.00 50.34 O ATOM 103 CB LYS A 8 1.170 11.899 -3.622 1.00 72.11 C ATOM 104 CG LYS A 8 1.055 11.624 -2.133 1.00 11.44 C ATOM 105 CD LYS A 8 2.226 12.214 -1.365 1.00 22.11 C ATOM 106 CE LYS A 8 1.770 12.874 -0.073 1.00 21.24 C ATOM 107 NZ LYS A 8 1.353 14.287 -0.289 1.00 21.15 N ATOM 0 H LYS A 8 -0.809 11.061 -4.835 1.00 45.12 H new ATOM 0 HA LYS A 8 -0.332 13.409 -3.332 1.00 34.14 H new ATOM 0 HB2 LYS A 8 1.123 10.953 -4.162 1.00 72.11 H new ATOM 0 HB3 LYS A 8 2.147 12.335 -3.828 1.00 72.11 H new ATOM 0 HG2 LYS A 8 0.123 12.044 -1.755 1.00 11.44 H new ATOM 0 HG3 LYS A 8 1.012 10.548 -1.963 1.00 11.44 H new ATOM 0 HD2 LYS A 8 2.947 11.428 -1.139 1.00 22.11 H new ATOM 0 HD3 LYS A 8 2.739 12.947 -1.988 1.00 22.11 H new ATOM 0 HE2 LYS A 8 0.938 12.310 0.349 1.00 21.24 H new ATOM 0 HE3 LYS A 8 2.579 12.842 0.657 1.00 21.24 H new ATOM 0 HZ1 LYS A 8 1.049 14.701 0.615 1.00 21.15 H new ATOM 0 HZ2 LYS A 8 2.154 14.831 -0.668 1.00 21.15 H new ATOM 0 HZ3 LYS A 8 0.564 14.316 -0.966 1.00 21.15 H new ATOM 121 N VAL A 9 0.943 13.314 -6.376 1.00 23.02 N ATOM 122 CA VAL A 9 1.518 14.140 -7.431 1.00 60.31 C ATOM 123 C VAL A 9 0.549 15.235 -7.861 1.00 1.54 C ATOM 124 O VAL A 9 0.964 16.314 -8.284 1.00 71.24 O ATOM 125 CB VAL A 9 1.898 13.294 -8.661 1.00 53.23 C ATOM 126 CG1 VAL A 9 2.589 14.154 -9.708 1.00 4.42 C ATOM 127 CG2 VAL A 9 2.781 12.125 -8.252 1.00 12.12 C ATOM 0 H VAL A 9 0.761 12.348 -6.648 1.00 23.02 H new ATOM 0 HA VAL A 9 2.419 14.597 -7.021 1.00 60.31 H new ATOM 0 HB VAL A 9 0.985 12.893 -9.100 1.00 53.23 H new ATOM 0 HG11 VAL A 9 2.850 13.539 -10.569 1.00 4.42 H new ATOM 0 HG12 VAL A 9 1.918 14.953 -10.023 1.00 4.42 H new ATOM 0 HG13 VAL A 9 3.495 14.587 -9.283 1.00 4.42 H new ATOM 0 HG21 VAL A 9 3.040 11.538 -9.134 1.00 12.12 H new ATOM 0 HG22 VAL A 9 3.692 12.502 -7.787 1.00 12.12 H new ATOM 0 HG23 VAL A 9 2.245 11.495 -7.542 1.00 12.12 H new ATOM 137 N ALA A 10 -0.744 14.952 -7.748 1.00 33.33 N ATOM 138 CA ALA A 10 -1.773 15.914 -8.122 1.00 11.11 C ATOM 139 C ALA A 10 -1.656 17.191 -7.297 1.00 41.43 C ATOM 140 O ALA A 10 -2.169 18.241 -7.685 1.00 23.22 O ATOM 141 CB ALA A 10 -3.155 15.301 -7.955 1.00 34.31 C ATOM 0 H ALA A 10 -1.104 14.063 -7.400 1.00 33.33 H new ATOM 0 HA ALA A 10 -1.628 16.175 -9.170 1.00 11.11 H new ATOM 0 HB1 ALA A 10 -3.913 16.031 -8.238 1.00 34.31 H new ATOM 0 HB2 ALA A 10 -3.242 14.421 -8.593 1.00 34.31 H new ATOM 0 HB3 ALA A 10 -3.301 15.011 -6.915 1.00 34.31 H new ATOM 147 N ALA A 11 -0.978 17.095 -6.158 1.00 75.30 N ATOM 148 CA ALA A 11 -0.793 18.243 -5.280 1.00 12.04 C ATOM 149 C ALA A 11 0.304 19.163 -5.803 1.00 42.31 C ATOM 150 O ALA A 11 0.567 20.221 -5.230 1.00 51.32 O ATOM 151 CB ALA A 11 -0.467 17.780 -3.867 1.00 53.03 C ATOM 0 H ALA A 11 -0.548 16.233 -5.822 1.00 75.30 H new ATOM 0 HA ALA A 11 -1.725 18.807 -5.260 1.00 12.04 H new ATOM 0 HB1 ALA A 11 -0.331 18.648 -3.222 1.00 53.03 H new ATOM 0 HB2 ALA A 11 -1.286 17.169 -3.486 1.00 53.03 H new ATOM 0 HB3 ALA A 11 0.450 17.191 -3.880 1.00 53.03 H new ATOM 157 N HIS A 12 0.943 18.754 -6.895 1.00 20.25 N ATOM 158 CA HIS A 12 2.013 19.542 -7.495 1.00 40.33 C ATOM 159 C HIS A 12 1.641 19.973 -8.911 1.00 2.42 C ATOM 160 O HIS A 12 1.927 19.235 -9.834 1.00 12.55 O ATOM 161 CB HIS A 12 3.314 18.740 -7.519 1.00 45.22 C ATOM 162 CG HIS A 12 4.388 19.314 -6.647 1.00 1.51 C ATOM 163 ND1 HIS A 12 4.851 20.607 -6.775 1.00 52.11 N ATOM 164 CD2 HIS A 12 5.089 18.765 -5.628 1.00 64.31 C ATOM 165 CE1 HIS A 12 5.792 20.827 -5.874 1.00 74.02 C ATOM 166 NE2 HIS A 12 5.955 19.725 -5.165 1.00 21.21 N ATOM 0 H HIS A 12 0.738 17.881 -7.382 1.00 20.25 H new ATOM 0 HA HIS A 12 2.157 20.436 -6.888 1.00 40.33 H new ATOM 0 HB2 HIS A 12 3.107 17.718 -7.201 1.00 45.22 H new ATOM 0 HB3 HIS A 12 3.680 18.687 -8.544 1.00 45.22 H new ATOM 0 HD2 HIS A 12 4.986 17.759 -5.249 1.00 64.31 H new ATOM 0 HE1 HIS A 12 6.335 21.751 -5.740 1.00 74.02 H new ATOM 0 HE2 HIS A 12 6.617 19.606 -4.398 1.00 21.21 H new HETATM 174 N I4G A 13 0.922 21.333 -9.043 1.00 32.14 N HETATM 175 CB I4G A 13 0.605 22.178 -7.883 1.00 4.24 C HETATM 176 CG I4G A 13 1.850 22.957 -7.384 1.00 75.31 C HETATM 177 CD1 I4G A 13 2.012 24.303 -8.131 1.00 74.53 C HETATM 178 CD2 I4G A 13 1.731 23.216 -5.869 1.00 71.41 C HETATM 179 CA I4G A 13 0.382 21.837 -10.318 1.00 34.13 C HETATM 180 C I4G A 13 -0.963 21.271 -10.704 1.00 52.53 C HETATM 181 O I4G A 13 -1.529 20.407 -10.035 1.00 24.05 O ATOM 193 N VAL A 14 -1.468 21.756 -11.834 1.00 55.13 N ATOM 194 CA VAL A 14 -2.744 21.289 -12.364 1.00 62.50 C ATOM 195 C VAL A 14 -2.721 21.238 -13.888 1.00 22.04 C ATOM 196 O VAL A 14 -3.559 21.845 -14.552 1.00 53.21 O ATOM 197 CB VAL A 14 -3.906 22.191 -11.909 1.00 4.52 C ATOM 198 CG1 VAL A 14 -5.244 21.543 -12.229 1.00 64.24 C ATOM 199 CG2 VAL A 14 -3.793 22.495 -10.422 1.00 73.43 C ATOM 0 H VAL A 14 -1.013 22.472 -12.400 1.00 55.13 H new ATOM 0 HA VAL A 14 -2.900 20.284 -11.972 1.00 62.50 H new ATOM 0 HB VAL A 14 -3.847 23.132 -12.455 1.00 4.52 H new ATOM 0 HG11 VAL A 14 -6.052 22.196 -11.900 1.00 64.24 H new ATOM 0 HG12 VAL A 14 -5.322 21.382 -13.304 1.00 64.24 H new ATOM 0 HG13 VAL A 14 -5.317 20.586 -11.713 1.00 64.24 H new ATOM 0 HG21 VAL A 14 -4.622 23.134 -10.117 1.00 73.43 H new ATOM 0 HG22 VAL A 14 -3.825 21.564 -9.857 1.00 73.43 H new ATOM 0 HG23 VAL A 14 -2.850 23.006 -10.226 1.00 73.43 H new ATOM 209 N GLY A 15 -1.754 20.508 -14.436 1.00 3.24 N ATOM 210 CA GLY A 15 -1.639 20.391 -15.878 1.00 13.24 C ATOM 211 C GLY A 15 -2.468 19.250 -16.434 1.00 41.42 C ATOM 212 O GLY A 15 -3.265 19.444 -17.351 1.00 74.43 O ATOM 0 H GLY A 15 -1.048 19.996 -13.907 1.00 3.24 H new ATOM 0 HA2 GLY A 15 -1.955 21.325 -16.342 1.00 13.24 H new ATOM 0 HA3 GLY A 15 -0.593 20.240 -16.145 1.00 13.24 H new ATOM 216 N ALA A 16 -2.278 18.058 -15.880 1.00 20.33 N ATOM 217 CA ALA A 16 -3.014 16.882 -16.326 1.00 73.42 C ATOM 218 C ALA A 16 -4.516 17.148 -16.344 1.00 43.12 C ATOM 219 O ALA A 16 -5.183 16.924 -17.354 1.00 51.05 O ATOM 220 CB ALA A 16 -2.698 15.691 -15.434 1.00 33.34 C ATOM 0 H ALA A 16 -1.620 17.881 -15.121 1.00 20.33 H new ATOM 0 HA ALA A 16 -2.700 16.653 -17.344 1.00 73.42 H new ATOM 0 HB1 ALA A 16 -3.255 14.820 -15.779 1.00 33.34 H new ATOM 0 HB2 ALA A 16 -1.630 15.479 -15.476 1.00 33.34 H new ATOM 0 HB3 ALA A 16 -2.983 15.920 -14.407 1.00 33.34 H new ATOM 226 N ILE A 17 -5.040 17.626 -15.221 1.00 54.31 N ATOM 227 CA ILE A 17 -6.463 17.923 -15.109 1.00 51.21 C ATOM 228 C ILE A 17 -6.896 18.942 -16.158 1.00 33.02 C ATOM 229 O ILE A 17 -7.977 18.832 -16.735 1.00 54.12 O ATOM 230 CB ILE A 17 -6.818 18.461 -13.710 1.00 65.11 C ATOM 231 CG1 ILE A 17 -6.328 17.495 -12.629 1.00 60.24 C ATOM 232 CG2 ILE A 17 -8.318 18.680 -13.592 1.00 13.53 C ATOM 233 CD1 ILE A 17 -6.627 17.961 -11.222 1.00 4.22 C ATOM 0 H ILE A 17 -4.501 17.816 -14.376 1.00 54.31 H new ATOM 0 HA ILE A 17 -6.995 16.986 -15.274 1.00 51.21 H new ATOM 0 HB ILE A 17 -6.319 19.419 -13.568 1.00 65.11 H new ATOM 0 HG12 ILE A 17 -6.791 16.521 -12.787 1.00 60.24 H new ATOM 0 HG13 ILE A 17 -5.252 17.358 -12.737 1.00 60.24 H new ATOM 0 HG21 ILE A 17 -8.553 19.060 -12.598 1.00 13.53 H new ATOM 0 HG22 ILE A 17 -8.640 19.402 -14.342 1.00 13.53 H new ATOM 0 HG23 ILE A 17 -8.837 17.735 -13.751 1.00 13.53 H new ATOM 0 HD11 ILE A 17 -6.252 17.228 -10.508 1.00 4.22 H new ATOM 0 HD12 ILE A 17 -6.141 18.921 -11.046 1.00 4.22 H new ATOM 0 HD13 ILE A 17 -7.704 18.071 -11.096 1.00 4.22 H new ATOM 245 N ALA A 18 -6.044 19.932 -16.400 1.00 42.43 N ATOM 246 CA ALA A 18 -6.336 20.969 -17.382 1.00 75.14 C ATOM 247 C ALA A 18 -6.399 20.388 -18.791 1.00 40.41 C ATOM 248 O ALA A 18 -7.380 20.582 -19.508 1.00 60.53 O ATOM 249 CB ALA A 18 -5.293 22.074 -17.311 1.00 21.34 C ATOM 0 H ALA A 18 -5.145 20.038 -15.929 1.00 42.43 H new ATOM 0 HA ALA A 18 -7.313 21.392 -17.147 1.00 75.14 H new ATOM 0 HB1 ALA A 18 -5.525 22.841 -18.050 1.00 21.34 H new ATOM 0 HB2 ALA A 18 -5.299 22.516 -16.315 1.00 21.34 H new ATOM 0 HB3 ALA A 18 -4.307 21.657 -17.517 1.00 21.34 H new ATOM 255 N GLU A 19 -5.345 19.677 -19.181 1.00 13.44 N ATOM 256 CA GLU A 19 -5.281 19.071 -20.505 1.00 74.40 C ATOM 257 C GLU A 19 -6.422 18.076 -20.703 1.00 64.13 C ATOM 258 O GLU A 19 -6.773 17.734 -21.833 1.00 63.00 O ATOM 259 CB GLU A 19 -3.937 18.368 -20.704 1.00 42.12 C ATOM 260 CG GLU A 19 -3.217 18.781 -21.977 1.00 72.43 C ATOM 261 CD GLU A 19 -3.713 18.029 -23.197 1.00 63.42 C ATOM 262 OE1 GLU A 19 -3.723 16.780 -23.160 1.00 43.21 O ATOM 263 OE2 GLU A 19 -4.090 18.688 -24.188 1.00 62.55 O ATOM 0 H GLU A 19 -4.525 19.507 -18.599 1.00 13.44 H new ATOM 0 HA GLU A 19 -5.381 19.865 -21.245 1.00 74.40 H new ATOM 0 HB2 GLU A 19 -3.295 18.580 -19.849 1.00 42.12 H new ATOM 0 HB3 GLU A 19 -4.099 17.290 -20.722 1.00 42.12 H new ATOM 0 HG2 GLU A 19 -3.351 19.851 -22.135 1.00 72.43 H new ATOM 0 HG3 GLU A 19 -2.147 18.608 -21.858 1.00 72.43 H new ATOM 270 N HIS A 20 -6.996 17.614 -19.597 1.00 3.53 N ATOM 271 CA HIS A 20 -8.096 16.659 -19.648 1.00 34.21 C ATOM 272 C HIS A 20 -9.442 17.377 -19.613 1.00 1.40 C ATOM 273 O HIS A 20 -10.449 16.856 -20.093 1.00 25.53 O ATOM 274 CB HIS A 20 -8.000 15.675 -18.482 1.00 31.14 C ATOM 275 CG HIS A 20 -9.224 14.829 -18.309 1.00 61.21 C ATOM 276 ND1 HIS A 20 -10.421 15.109 -17.744 1.00 40.54 N flip ATOM 277 CD2 HIS A 20 -9.303 13.522 -18.743 1.00 14.01 C flip ATOM 278 CE1 HIS A 20 -11.195 13.979 -17.847 1.00 41.34 C flip ATOM 279 NE2 HIS A 20 -10.497 13.036 -18.454 1.00 62.00 N flip ATOM 0 H HIS A 20 -6.717 17.886 -18.654 1.00 3.53 H new ATOM 0 HA HIS A 20 -8.022 16.108 -20.586 1.00 34.21 H new ATOM 0 HB2 HIS A 20 -7.138 15.025 -18.636 1.00 31.14 H new ATOM 0 HB3 HIS A 20 -7.820 16.231 -17.562 1.00 31.14 H new ATOM 0 HD2 HIS A 20 -8.512 12.981 -19.241 1.00 14.01 H new ATOM 0 HE1 HIS A 20 -12.209 13.878 -17.490 1.00 41.34 H new ATOM 0 HE2 HIS A 20 -10.824 12.093 -18.664 1.00 62.00 H new ATOM 287 N PHE A 21 -9.452 18.577 -19.041 1.00 42.15 N ATOM 288 CA PHE A 21 -10.674 19.367 -18.942 1.00 62.52 C ATOM 289 C PHE A 21 -10.921 20.150 -20.228 1.00 51.10 C ATOM 290 O PHE A 21 -12.031 20.485 -20.565 1.00 4.33 O ATOM 291 CB PHE A 21 -10.591 20.327 -17.754 1.00 45.33 C ATOM 292 CG PHE A 21 -11.481 19.942 -16.608 1.00 32.20 C ATOM 293 CD1 PHE A 21 -12.786 20.403 -16.542 1.00 32.10 C ATOM 294 CD2 PHE A 21 -11.014 19.118 -15.597 1.00 21.12 C ATOM 295 CE1 PHE A 21 -13.608 20.050 -15.488 1.00 5.31 C ATOM 296 CE2 PHE A 21 -11.831 18.762 -14.540 1.00 62.43 C ATOM 297 CZ PHE A 21 -13.130 19.228 -14.486 1.00 63.35 C ATOM 0 H PHE A 21 -8.628 19.023 -18.639 1.00 42.15 H new ATOM 0 HA PHE A 21 -11.508 18.682 -18.789 1.00 62.52 H new ATOM 0 HB2 PHE A 21 -9.560 20.370 -17.404 1.00 45.33 H new ATOM 0 HB3 PHE A 21 -10.856 21.330 -18.089 1.00 45.33 H new ATOM 0 HD1 PHE A 21 -13.165 21.045 -17.323 1.00 32.10 H new ATOM 0 HD2 PHE A 21 -10.000 18.749 -15.635 1.00 21.12 H new ATOM 0 HE1 PHE A 21 -14.623 20.417 -15.448 1.00 5.31 H new ATOM 0 HE2 PHE A 21 -11.454 18.120 -13.757 1.00 62.43 H new ATOM 0 HZ PHE A 21 -13.771 18.950 -13.662 1.00 63.35 H new HETATM 307 N NH2 A 22 -9.693 20.482 -21.055 1.00 53.22 N TER 310 NH2 A 22