USER MOD reduce.3.24.130724 H: found=0, std=0, add=157, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 158 hydrogens (0 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 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.012) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= -0.373 K(o=-0.37,f=-2.4!) USER MOD Single : A 19 THR OG1 : rot -33:sc= 0.0257 USER MOD ----------------------------------------------------------------- ATOM 20 N GLY A 2 2.238 1.783 -2.126 1.00 52.10 N ATOM 21 CA GLY A 2 2.232 3.209 -2.397 1.00 21.22 C ATOM 22 C GLY A 2 2.477 3.522 -3.860 1.00 12.25 C ATOM 23 O GLY A 2 1.775 4.343 -4.451 1.00 74.31 O ATOM 0 HA2 GLY A 2 1.273 3.629 -2.094 1.00 21.22 H new ATOM 0 HA3 GLY A 2 2.998 3.694 -1.792 1.00 21.22 H new ATOM 27 N ILE A 3 3.476 2.869 -4.444 1.00 14.22 N ATOM 28 CA ILE A 3 3.811 3.083 -5.846 1.00 51.40 C ATOM 29 C ILE A 3 3.146 2.039 -6.736 1.00 72.10 C ATOM 30 O ILE A 3 2.793 2.319 -7.882 1.00 44.31 O ATOM 31 CB ILE A 3 5.334 3.041 -6.074 1.00 35.14 C ATOM 32 CG1 ILE A 3 6.029 4.099 -5.215 1.00 23.13 C ATOM 33 CG2 ILE A 3 5.655 3.251 -7.546 1.00 21.33 C ATOM 34 CD1 ILE A 3 6.417 3.602 -3.840 1.00 32.44 C ATOM 0 H ILE A 3 4.067 2.188 -3.968 1.00 14.22 H new ATOM 0 HA ILE A 3 3.439 4.073 -6.111 1.00 51.40 H new ATOM 0 HB ILE A 3 5.704 2.059 -5.778 1.00 35.14 H new ATOM 0 HG12 ILE A 3 6.923 4.446 -5.733 1.00 23.13 H new ATOM 0 HG13 ILE A 3 5.369 4.960 -5.108 1.00 23.13 H new ATOM 0 HG21 ILE A 3 6.735 3.219 -7.691 1.00 21.33 H new ATOM 0 HG22 ILE A 3 5.186 2.464 -8.137 1.00 21.33 H new ATOM 0 HG23 ILE A 3 5.275 4.221 -7.867 1.00 21.33 H new ATOM 0 HD11 ILE A 3 6.905 4.405 -3.287 1.00 32.44 H new ATOM 0 HD12 ILE A 3 5.524 3.282 -3.303 1.00 32.44 H new ATOM 0 HD13 ILE A 3 7.103 2.760 -3.937 1.00 32.44 H new ATOM 46 N ILE A 4 2.976 0.835 -6.200 1.00 71.13 N ATOM 47 CA ILE A 4 2.350 -0.251 -6.945 1.00 42.41 C ATOM 48 C ILE A 4 0.848 -0.028 -7.084 1.00 0.33 C ATOM 49 O ILE A 4 0.220 -0.526 -8.018 1.00 10.44 O ATOM 50 CB ILE A 4 2.596 -1.612 -6.268 1.00 75.25 C ATOM 51 CG1 ILE A 4 4.097 -1.880 -6.142 1.00 74.42 C ATOM 52 CG2 ILE A 4 1.917 -2.724 -7.055 1.00 25.22 C ATOM 53 CD1 ILE A 4 4.435 -2.965 -5.143 1.00 53.41 C ATOM 0 H ILE A 4 3.263 0.587 -5.253 1.00 71.13 H new ATOM 0 HA ILE A 4 2.806 -0.259 -7.935 1.00 42.41 H new ATOM 0 HB ILE A 4 2.166 -1.587 -5.267 1.00 75.25 H new ATOM 0 HG12 ILE A 4 4.491 -2.161 -7.119 1.00 74.42 H new ATOM 0 HG13 ILE A 4 4.599 -0.958 -5.849 1.00 74.42 H new ATOM 0 HG21 ILE A 4 2.099 -3.680 -6.565 1.00 25.22 H new ATOM 0 HG22 ILE A 4 0.844 -2.537 -7.097 1.00 25.22 H new ATOM 0 HG23 ILE A 4 2.321 -2.752 -8.067 1.00 25.22 H new ATOM 0 HD11 ILE A 4 5.516 -3.101 -5.106 1.00 53.41 H new ATOM 0 HD12 ILE A 4 4.071 -2.677 -4.157 1.00 53.41 H new ATOM 0 HD13 ILE A 4 3.962 -3.899 -5.446 1.00 53.41 H new ATOM 65 N ALA A 5 0.278 0.725 -6.149 1.00 4.44 N ATOM 66 CA ALA A 5 -1.149 1.018 -6.168 1.00 74.04 C ATOM 67 C ALA A 5 -1.455 2.199 -7.083 1.00 52.02 C ATOM 68 O ALA A 5 -2.565 2.326 -7.600 1.00 24.14 O ATOM 69 CB ALA A 5 -1.651 1.296 -4.759 1.00 22.00 C ATOM 0 H ALA A 5 0.784 1.143 -5.368 1.00 4.44 H new ATOM 0 HA ALA A 5 -1.668 0.144 -6.560 1.00 74.04 H new ATOM 0 HB1 ALA A 5 -2.719 1.513 -4.789 1.00 22.00 H new ATOM 0 HB2 ALA A 5 -1.476 0.422 -4.131 1.00 22.00 H new ATOM 0 HB3 ALA A 5 -1.118 2.152 -4.345 1.00 22.00 H new ATOM 75 N GLY A 6 -0.463 3.063 -7.279 1.00 72.41 N ATOM 76 CA GLY A 6 -0.647 4.223 -8.131 1.00 71.33 C ATOM 77 C GLY A 6 -0.103 4.007 -9.529 1.00 43.35 C ATOM 78 O GLY A 6 -0.482 4.712 -10.466 1.00 30.54 O ATOM 0 H GLY A 6 0.464 2.980 -6.863 1.00 72.41 H new ATOM 0 HA2 GLY A 6 -1.709 4.462 -8.190 1.00 71.33 H new ATOM 0 HA3 GLY A 6 -0.152 5.083 -7.681 1.00 71.33 H new ATOM 82 N ILE A 7 0.790 3.033 -9.672 1.00 14.14 N ATOM 83 CA ILE A 7 1.387 2.728 -10.966 1.00 22.04 C ATOM 84 C ILE A 7 0.315 2.474 -12.020 1.00 42.30 C ATOM 85 O ILE A 7 0.504 2.781 -13.198 1.00 13.45 O ATOM 86 CB ILE A 7 2.311 1.499 -10.883 1.00 63.41 C ATOM 87 CG1 ILE A 7 3.036 1.288 -12.214 1.00 70.01 C ATOM 88 CG2 ILE A 7 1.512 0.260 -10.507 1.00 23.21 C ATOM 89 CD1 ILE A 7 4.052 2.364 -12.526 1.00 10.41 C ATOM 0 H ILE A 7 1.116 2.442 -8.907 1.00 14.14 H new ATOM 0 HA ILE A 7 1.977 3.598 -11.254 1.00 22.04 H new ATOM 0 HB ILE A 7 3.057 1.675 -10.108 1.00 63.41 H new ATOM 0 HG12 ILE A 7 3.538 0.320 -12.196 1.00 70.01 H new ATOM 0 HG13 ILE A 7 2.300 1.251 -13.017 1.00 70.01 H new ATOM 0 HG21 ILE A 7 2.179 -0.600 -10.452 1.00 23.21 H new ATOM 0 HG22 ILE A 7 1.037 0.413 -9.538 1.00 23.21 H new ATOM 0 HG23 ILE A 7 0.746 0.078 -11.261 1.00 23.21 H new ATOM 0 HD11 ILE A 7 4.527 2.150 -13.484 1.00 10.41 H new ATOM 0 HD12 ILE A 7 3.553 3.332 -12.577 1.00 10.41 H new ATOM 0 HD13 ILE A 7 4.810 2.387 -11.743 1.00 10.41 H new ATOM 101 N ILE A 8 -0.810 1.914 -11.589 1.00 61.11 N ATOM 102 CA ILE A 8 -1.913 1.622 -12.496 1.00 33.04 C ATOM 103 C ILE A 8 -2.664 2.894 -12.875 1.00 34.21 C ATOM 104 O ILE A 8 -3.272 2.975 -13.943 1.00 22.43 O ATOM 105 CB ILE A 8 -2.904 0.621 -11.873 1.00 22.43 C ATOM 106 CG1 ILE A 8 -3.602 1.246 -10.663 1.00 62.31 C ATOM 107 CG2 ILE A 8 -2.183 -0.658 -11.473 1.00 31.21 C ATOM 108 CD1 ILE A 8 -4.625 0.336 -10.019 1.00 41.42 C ATOM 0 H ILE A 8 -0.982 1.654 -10.618 1.00 61.11 H new ATOM 0 HA ILE A 8 -1.477 1.180 -13.392 1.00 33.04 H new ATOM 0 HB ILE A 8 -3.661 0.372 -12.616 1.00 22.43 H new ATOM 0 HG12 ILE A 8 -2.851 1.518 -9.921 1.00 62.31 H new ATOM 0 HG13 ILE A 8 -4.092 2.169 -10.973 1.00 62.31 H new ATOM 0 HG21 ILE A 8 -2.896 -1.356 -11.034 1.00 31.21 H new ATOM 0 HG22 ILE A 8 -1.728 -1.110 -12.354 1.00 31.21 H new ATOM 0 HG23 ILE A 8 -1.407 -0.425 -10.743 1.00 31.21 H new ATOM 0 HD11 ILE A 8 -5.080 0.844 -9.168 1.00 41.42 H new ATOM 0 HD12 ILE A 8 -5.397 0.084 -10.746 1.00 41.42 H new ATOM 0 HD13 ILE A 8 -4.136 -0.577 -9.678 1.00 41.42 H new ATOM 120 N LYS A 9 -2.617 3.887 -11.994 1.00 15.04 N ATOM 121 CA LYS A 9 -3.290 5.158 -12.236 1.00 34.34 C ATOM 122 C LYS A 9 -2.435 6.068 -13.110 1.00 41.53 C ATOM 123 O LYS A 9 -2.932 7.033 -13.692 1.00 61.23 O ATOM 124 CB LYS A 9 -3.603 5.854 -10.909 1.00 20.41 C ATOM 125 CG LYS A 9 -4.866 5.343 -10.237 1.00 50.32 C ATOM 126 CD LYS A 9 -4.926 5.755 -8.776 1.00 1.41 C ATOM 127 CE LYS A 9 -5.866 4.861 -7.983 1.00 14.14 C ATOM 128 NZ LYS A 9 -5.608 4.944 -6.519 1.00 4.35 N ATOM 0 H LYS A 9 -2.119 3.836 -11.105 1.00 15.04 H new ATOM 0 HA LYS A 9 -4.223 4.952 -12.760 1.00 34.34 H new ATOM 0 HB2 LYS A 9 -2.761 5.720 -10.230 1.00 20.41 H new ATOM 0 HB3 LYS A 9 -3.703 6.925 -11.085 1.00 20.41 H new ATOM 0 HG2 LYS A 9 -5.740 5.730 -10.761 1.00 50.32 H new ATOM 0 HG3 LYS A 9 -4.905 4.256 -10.311 1.00 50.32 H new ATOM 0 HD2 LYS A 9 -3.927 5.709 -8.343 1.00 1.41 H new ATOM 0 HD3 LYS A 9 -5.258 6.790 -8.702 1.00 1.41 H new ATOM 0 HE2 LYS A 9 -6.898 5.148 -8.187 1.00 14.14 H new ATOM 0 HE3 LYS A 9 -5.751 3.829 -8.314 1.00 14.14 H new ATOM 0 HZ1 LYS A 9 -6.269 4.320 -6.014 1.00 4.35 H new ATOM 0 HZ2 LYS A 9 -4.631 4.646 -6.321 1.00 4.35 H new ATOM 0 HZ3 LYS A 9 -5.743 5.924 -6.198 1.00 4.35 H new ATOM 142 N VAL A 10 -1.146 5.756 -13.200 1.00 30.52 N ATOM 143 CA VAL A 10 -0.222 6.544 -14.006 1.00 0.31 C ATOM 144 C VAL A 10 0.130 5.823 -15.302 1.00 62.00 C ATOM 145 O VAL A 10 0.504 6.452 -16.292 1.00 54.15 O ATOM 146 CB VAL A 10 1.075 6.852 -13.234 1.00 33.23 C ATOM 147 CG1 VAL A 10 1.945 7.824 -14.016 1.00 73.31 C ATOM 148 CG2 VAL A 10 0.754 7.403 -11.853 1.00 11.42 C ATOM 0 H VAL A 10 -0.718 4.962 -12.724 1.00 30.52 H new ATOM 0 HA VAL A 10 -0.727 7.481 -14.241 1.00 0.31 H new ATOM 0 HB VAL A 10 1.632 5.924 -13.110 1.00 33.23 H new ATOM 0 HG11 VAL A 10 2.856 8.029 -13.455 1.00 73.31 H new ATOM 0 HG12 VAL A 10 2.204 7.386 -14.980 1.00 73.31 H new ATOM 0 HG13 VAL A 10 1.399 8.754 -14.175 1.00 73.31 H new ATOM 0 HG21 VAL A 10 1.682 7.615 -11.321 1.00 11.42 H new ATOM 0 HG22 VAL A 10 0.175 8.321 -11.953 1.00 11.42 H new ATOM 0 HG23 VAL A 10 0.175 6.668 -11.294 1.00 11.42 H new ATOM 158 N ILE A 11 0.008 4.500 -15.288 1.00 64.12 N ATOM 159 CA ILE A 11 0.312 3.693 -16.463 1.00 44.04 C ATOM 160 C ILE A 11 -0.425 4.213 -17.693 1.00 30.32 C ATOM 161 O ILE A 11 0.052 4.079 -18.820 1.00 5.32 O ATOM 162 CB ILE A 11 -0.059 2.215 -16.243 1.00 21.33 C ATOM 163 CG1 ILE A 11 0.484 1.354 -17.385 1.00 61.20 C ATOM 164 CG2 ILE A 11 -1.568 2.059 -16.126 1.00 41.42 C ATOM 165 CD1 ILE A 11 0.311 -0.132 -17.157 1.00 55.55 C ATOM 0 H ILE A 11 -0.299 3.964 -14.476 1.00 64.12 H new ATOM 0 HA ILE A 11 1.387 3.768 -16.627 1.00 44.04 H new ATOM 0 HB ILE A 11 0.395 1.877 -15.311 1.00 21.33 H new ATOM 0 HG12 ILE A 11 -0.020 1.632 -18.310 1.00 61.20 H new ATOM 0 HG13 ILE A 11 1.543 1.572 -17.521 1.00 61.20 H new ATOM 0 HG21 ILE A 11 -1.814 1.009 -15.971 1.00 41.42 H new ATOM 0 HG22 ILE A 11 -1.930 2.645 -15.281 1.00 41.42 H new ATOM 0 HG23 ILE A 11 -2.042 2.411 -17.042 1.00 41.42 H new ATOM 0 HD11 ILE A 11 0.718 -0.680 -18.006 1.00 55.55 H new ATOM 0 HD12 ILE A 11 0.839 -0.425 -16.249 1.00 55.55 H new ATOM 0 HD13 ILE A 11 -0.749 -0.363 -17.051 1.00 55.55 H new ATOM 177 N LYS A 12 -1.592 4.808 -17.468 1.00 63.35 N ATOM 178 CA LYS A 12 -2.396 5.351 -18.557 1.00 4.43 C ATOM 179 C LYS A 12 -1.760 6.617 -19.123 1.00 2.11 C ATOM 180 O LYS A 12 -1.581 6.745 -20.334 1.00 72.11 O ATOM 181 CB LYS A 12 -3.814 5.655 -18.068 1.00 62.12 C ATOM 182 CG LYS A 12 -4.772 4.486 -18.217 1.00 63.33 C ATOM 183 CD LYS A 12 -4.338 3.298 -17.374 1.00 1.40 C ATOM 184 CE LYS A 12 -5.483 2.321 -17.157 1.00 10.14 C ATOM 185 NZ LYS A 12 -5.958 1.730 -18.438 1.00 33.30 N ATOM 0 H LYS A 12 -2.002 4.926 -16.542 1.00 63.35 H new ATOM 0 HA LYS A 12 -2.443 4.604 -19.349 1.00 4.43 H new ATOM 0 HB2 LYS A 12 -3.773 5.949 -17.019 1.00 62.12 H new ATOM 0 HB3 LYS A 12 -4.206 6.508 -18.622 1.00 62.12 H new ATOM 0 HG2 LYS A 12 -5.774 4.796 -17.922 1.00 63.33 H new ATOM 0 HG3 LYS A 12 -4.826 4.190 -19.265 1.00 63.33 H new ATOM 0 HD2 LYS A 12 -3.509 2.786 -17.864 1.00 1.40 H new ATOM 0 HD3 LYS A 12 -3.970 3.649 -16.410 1.00 1.40 H new ATOM 0 HE2 LYS A 12 -5.159 1.524 -16.488 1.00 10.14 H new ATOM 0 HE3 LYS A 12 -6.310 2.834 -16.665 1.00 10.14 H new ATOM 0 HZ1 LYS A 12 -6.680 1.008 -18.241 1.00 33.30 H new ATOM 0 HZ2 LYS A 12 -6.369 2.477 -19.034 1.00 33.30 H new ATOM 0 HZ3 LYS A 12 -5.157 1.292 -18.936 1.00 33.30 H new ATOM 199 N SER A 13 -1.419 7.549 -18.239 1.00 10.22 N ATOM 200 CA SER A 13 -0.805 8.806 -18.651 1.00 71.12 C ATOM 201 C SER A 13 0.452 8.551 -19.477 1.00 62.00 C ATOM 202 O SER A 13 0.782 9.320 -20.381 1.00 72.33 O ATOM 203 CB SER A 13 -0.461 9.656 -17.427 1.00 21.14 C ATOM 204 OG SER A 13 0.025 10.931 -17.811 1.00 34.43 O ATOM 0 H SER A 13 -1.558 7.457 -17.233 1.00 10.22 H new ATOM 0 HA SER A 13 -1.522 9.346 -19.269 1.00 71.12 H new ATOM 0 HB2 SER A 13 -1.346 9.774 -16.802 1.00 21.14 H new ATOM 0 HB3 SER A 13 0.289 9.144 -16.824 1.00 21.14 H new ATOM 0 HG SER A 13 0.236 11.455 -17.010 1.00 34.43 H new ATOM 210 N LEU A 14 1.151 7.467 -19.160 1.00 32.43 N ATOM 211 CA LEU A 14 2.373 7.108 -19.871 1.00 52.34 C ATOM 212 C LEU A 14 2.058 6.621 -21.282 1.00 43.22 C ATOM 213 O LEU A 14 2.547 7.179 -22.265 1.00 64.32 O ATOM 214 CB LEU A 14 3.135 6.026 -19.104 1.00 53.41 C ATOM 215 CG LEU A 14 4.482 6.445 -18.513 1.00 75.13 C ATOM 216 CD1 LEU A 14 5.447 6.846 -19.617 1.00 42.35 C ATOM 217 CD2 LEU A 14 4.298 7.585 -17.522 1.00 40.13 C ATOM 0 H LEU A 14 0.892 6.821 -18.415 1.00 32.43 H new ATOM 0 HA LEU A 14 2.996 7.999 -19.944 1.00 52.34 H new ATOM 0 HB2 LEU A 14 2.500 5.668 -18.293 1.00 53.41 H new ATOM 0 HB3 LEU A 14 3.301 5.183 -19.774 1.00 53.41 H new ATOM 0 HG LEU A 14 4.905 5.593 -17.981 1.00 75.13 H new ATOM 0 HD11 LEU A 14 6.400 7.141 -19.178 1.00 42.35 H new ATOM 0 HD12 LEU A 14 5.603 6.002 -20.288 1.00 42.35 H new ATOM 0 HD13 LEU A 14 5.031 7.683 -20.177 1.00 42.35 H new ATOM 0 HD21 LEU A 14 5.267 7.870 -17.111 1.00 40.13 H new ATOM 0 HD22 LEU A 14 3.853 8.441 -18.030 1.00 40.13 H new ATOM 0 HD23 LEU A 14 3.642 7.262 -16.714 1.00 40.13 H new ATOM 229 N ILE A 15 1.238 5.580 -21.374 1.00 20.00 N ATOM 230 CA ILE A 15 0.856 5.021 -22.665 1.00 32.45 C ATOM 231 C ILE A 15 0.128 6.054 -23.518 1.00 32.24 C ATOM 232 O ILE A 15 0.152 5.986 -24.746 1.00 50.30 O ATOM 233 CB ILE A 15 -0.045 3.783 -22.497 1.00 73.20 C ATOM 234 CG1 ILE A 15 0.669 2.714 -21.668 1.00 32.44 C ATOM 235 CG2 ILE A 15 -0.442 3.229 -23.857 1.00 60.52 C ATOM 236 CD1 ILE A 15 -0.263 1.664 -21.103 1.00 52.41 C ATOM 0 H ILE A 15 0.825 5.107 -20.570 1.00 20.00 H new ATOM 0 HA ILE A 15 1.778 4.725 -23.166 1.00 32.45 H new ATOM 0 HB ILE A 15 -0.951 4.080 -21.969 1.00 73.20 H new ATOM 0 HG12 ILE A 15 1.420 2.225 -22.289 1.00 32.44 H new ATOM 0 HG13 ILE A 15 1.200 3.197 -20.847 1.00 32.44 H new ATOM 0 HG21 ILE A 15 -1.078 2.355 -23.722 1.00 60.52 H new ATOM 0 HG22 ILE A 15 -0.986 3.991 -24.416 1.00 60.52 H new ATOM 0 HG23 ILE A 15 0.453 2.944 -24.409 1.00 60.52 H new ATOM 0 HD11 ILE A 15 0.312 0.939 -20.527 1.00 52.41 H new ATOM 0 HD12 ILE A 15 -0.998 2.141 -20.455 1.00 52.41 H new ATOM 0 HD13 ILE A 15 -0.775 1.155 -21.919 1.00 52.41 H new ATOM 248 N GLU A 16 -0.518 7.010 -22.857 1.00 4.00 N ATOM 249 CA GLU A 16 -1.252 8.058 -23.556 1.00 3.42 C ATOM 250 C GLU A 16 -0.345 8.797 -24.535 1.00 44.44 C ATOM 251 O GLU A 16 -0.492 8.669 -25.750 1.00 62.34 O ATOM 252 CB GLU A 16 -1.851 9.047 -22.553 1.00 40.04 C ATOM 253 CG GLU A 16 -3.257 8.684 -22.106 1.00 61.53 C ATOM 254 CD GLU A 16 -4.316 9.113 -23.103 1.00 65.04 C ATOM 255 OE1 GLU A 16 -4.221 10.248 -23.616 1.00 62.23 O ATOM 256 OE2 GLU A 16 -5.238 8.315 -23.371 1.00 12.25 O ATOM 0 H GLU A 16 -0.548 7.080 -21.840 1.00 4.00 H new ATOM 0 HA GLU A 16 -2.059 7.588 -24.119 1.00 3.42 H new ATOM 0 HB2 GLU A 16 -1.203 9.101 -21.678 1.00 40.04 H new ATOM 0 HB3 GLU A 16 -1.866 10.041 -23.000 1.00 40.04 H new ATOM 0 HG2 GLU A 16 -3.320 7.606 -21.957 1.00 61.53 H new ATOM 0 HG3 GLU A 16 -3.460 9.152 -21.143 1.00 61.53 H new ATOM 263 N GLN A 17 0.592 9.571 -23.997 1.00 2.22 N ATOM 264 CA GLN A 17 1.522 10.332 -24.823 1.00 61.22 C ATOM 265 C GLN A 17 2.226 9.424 -25.826 1.00 44.34 C ATOM 266 O GLN A 17 2.618 9.863 -26.908 1.00 52.21 O ATOM 267 CB GLN A 17 2.555 11.040 -23.945 1.00 42.35 C ATOM 268 CG GLN A 17 3.602 10.105 -23.363 1.00 22.14 C ATOM 269 CD GLN A 17 4.890 10.099 -24.163 1.00 33.21 C ATOM 270 OE1 GLN A 17 4.961 10.671 -25.251 1.00 13.43 O ATOM 271 NE2 GLN A 17 5.917 9.450 -23.627 1.00 71.34 N ATOM 0 H GLN A 17 0.727 9.688 -22.993 1.00 2.22 H new ATOM 0 HA GLN A 17 0.952 11.079 -25.375 1.00 61.22 H new ATOM 0 HB2 GLN A 17 3.054 11.809 -24.534 1.00 42.35 H new ATOM 0 HB3 GLN A 17 2.040 11.547 -23.130 1.00 42.35 H new ATOM 0 HG2 GLN A 17 3.818 10.402 -22.337 1.00 22.14 H new ATOM 0 HG3 GLN A 17 3.198 9.093 -23.324 1.00 22.14 H new ATOM 0 HE21 GLN A 17 5.814 8.990 -22.723 1.00 71.34 H new ATOM 0 HE22 GLN A 17 6.809 9.412 -24.120 1.00 71.34 H new ATOM 280 N PHE A 18 2.385 8.157 -25.460 1.00 70.34 N ATOM 281 CA PHE A 18 3.044 7.187 -26.328 1.00 13.21 C ATOM 282 C PHE A 18 2.222 6.939 -27.589 1.00 54.33 C ATOM 283 O PHE A 18 2.689 7.171 -28.705 1.00 53.10 O ATOM 284 CB PHE A 18 3.263 5.870 -25.582 1.00 22.44 C ATOM 285 CG PHE A 18 4.698 5.621 -25.214 1.00 62.43 C ATOM 286 CD1 PHE A 18 5.566 5.030 -26.119 1.00 20.15 C ATOM 287 CD2 PHE A 18 5.179 5.977 -23.965 1.00 30.44 C ATOM 288 CE1 PHE A 18 6.887 4.800 -25.784 1.00 23.30 C ATOM 289 CE2 PHE A 18 6.499 5.749 -23.625 1.00 1.35 C ATOM 290 CZ PHE A 18 7.354 5.159 -24.535 1.00 30.02 C ATOM 0 H PHE A 18 2.067 7.777 -24.568 1.00 70.34 H new ATOM 0 HA PHE A 18 4.011 7.597 -26.620 1.00 13.21 H new ATOM 0 HB2 PHE A 18 2.658 5.871 -24.675 1.00 22.44 H new ATOM 0 HB3 PHE A 18 2.907 5.047 -26.202 1.00 22.44 H new ATOM 0 HD1 PHE A 18 5.206 4.746 -27.097 1.00 20.15 H new ATOM 0 HD2 PHE A 18 4.515 6.438 -23.249 1.00 30.44 H new ATOM 0 HE1 PHE A 18 7.553 4.340 -26.498 1.00 23.30 H new ATOM 0 HE2 PHE A 18 6.862 6.032 -22.648 1.00 1.35 H new ATOM 0 HZ PHE A 18 8.385 4.979 -24.270 1.00 30.02 H new ATOM 300 N THR A 19 0.993 6.466 -27.404 1.00 62.45 N ATOM 301 CA THR A 19 0.106 6.184 -28.526 1.00 11.12 C ATOM 302 C THR A 19 -0.352 7.472 -29.201 1.00 34.40 C ATOM 303 O THR A 19 0.035 8.567 -28.797 1.00 54.54 O ATOM 304 CB THR A 19 -1.132 5.385 -28.076 1.00 1.12 C ATOM 305 OG1 THR A 19 -2.020 6.232 -27.338 1.00 23.15 O ATOM 306 CG2 THR A 19 -0.726 4.196 -27.218 1.00 11.32 C ATOM 0 H THR A 19 0.590 6.270 -26.488 1.00 62.45 H new ATOM 0 HA THR A 19 0.676 5.587 -29.238 1.00 11.12 H new ATOM 0 HB THR A 19 -1.641 5.014 -28.966 1.00 1.12 H new ATOM 0 HG1 THR A 19 -1.500 6.895 -26.838 1.00 23.15 H new ATOM 0 HG21 THR A 19 -1.617 3.647 -26.912 1.00 11.32 H new ATOM 0 HG22 THR A 19 -0.074 3.538 -27.793 1.00 11.32 H new ATOM 0 HG23 THR A 19 -0.196 4.550 -26.333 1.00 11.32 H new