USER MOD reduce.3.24.130724 H: found=0, std=0, add=184, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 183 hydrogens (9 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 FME CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ -158:sc= -0.123 (180deg=-0.601) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= -0.962 K(o=-0.96,f=-6.6!) USER MOD Single : A 19 THR OG1 : rot -29:sc= 0.172 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 N FME A 1 0.097 -0.179 -0.272 1.00 12.24 N HETATM 2 CN FME A 1 0.367 -0.339 1.078 1.00 52.20 C HETATM 3 O1 FME A 1 1.466 -0.568 1.524 1.00 64.34 O HETATM 4 CA FME A 1 1.269 -0.038 -1.169 1.00 3.43 C HETATM 5 CB FME A 1 1.110 -0.864 -2.466 1.00 1.23 C HETATM 6 CG FME A 1 1.152 -2.390 -2.263 1.00 74.34 C HETATM 7 SD FME A 1 -0.482 -2.954 -1.678 1.00 73.43 S HETATM 8 CE FME A 1 -1.161 -3.466 -3.282 1.00 14.10 C HETATM 9 C FME A 1 1.687 1.417 -1.382 1.00 33.31 C HETATM 10 O FME A 1 2.522 1.965 -0.664 1.00 34.45 O HETATM 0 HG3 FME A 1 1.410 -2.888 -3.198 1.00 74.34 H new HETATM 0 HG2 FME A 1 1.923 -2.653 -1.539 1.00 74.34 H new HETATM 0 HE3 FME A 1 -2.172 -3.849 -3.144 1.00 14.10 H new HETATM 0 HE2 FME A 1 -1.186 -2.610 -3.956 1.00 14.10 H new HETATM 0 HE1 FME A 1 -0.533 -4.247 -3.710 1.00 14.10 H new HETATM 0 HCN FME A 1 -0.463 -0.253 1.780 1.00 52.20 H new HETATM 0 HB3 FME A 1 0.163 -0.599 -2.936 1.00 1.23 H new HETATM 0 HB2 FME A 1 1.901 -0.581 -3.161 1.00 1.23 H new HETATM 0 HA FME A 1 2.122 -0.481 -0.655 1.00 3.43 H new HETATM 0 H FME A 1 -0.858 -0.159 -0.630 1.00 12.24 H new ATOM 20 N GLY A 2 1.066 2.043 -2.377 1.00 45.05 N ATOM 21 CA GLY A 2 1.352 3.435 -2.670 1.00 42.43 C ATOM 22 C GLY A 2 2.199 3.604 -3.916 1.00 72.13 C ATOM 23 O GLY A 2 2.144 4.642 -4.576 1.00 51.11 O ATOM 0 H GLY A 2 0.370 1.611 -2.985 1.00 45.05 H new ATOM 0 HA2 GLY A 2 0.414 3.976 -2.796 1.00 42.43 H new ATOM 0 HA3 GLY A 2 1.868 3.883 -1.821 1.00 42.43 H new ATOM 27 N ILE A 3 2.985 2.582 -4.238 1.00 53.13 N ATOM 28 CA ILE A 3 3.847 2.623 -5.413 1.00 73.41 C ATOM 29 C ILE A 3 3.426 1.577 -6.440 1.00 54.22 C ATOM 30 O ILE A 3 3.680 1.729 -7.635 1.00 64.13 O ATOM 31 CB ILE A 3 5.322 2.391 -5.037 1.00 1.20 C ATOM 32 CG1 ILE A 3 5.727 3.309 -3.882 1.00 14.23 C ATOM 33 CG2 ILE A 3 6.219 2.623 -6.244 1.00 10.01 C ATOM 34 CD1 ILE A 3 5.551 4.780 -4.189 1.00 31.04 C ATOM 0 H ILE A 3 3.043 1.716 -3.702 1.00 53.13 H new ATOM 0 HA ILE A 3 3.743 3.618 -5.846 1.00 73.41 H new ATOM 0 HB ILE A 3 5.441 1.357 -4.714 1.00 1.20 H new ATOM 0 HG12 ILE A 3 5.134 3.056 -3.003 1.00 14.23 H new ATOM 0 HG13 ILE A 3 6.770 3.121 -3.628 1.00 14.23 H new ATOM 0 HG21 ILE A 3 7.259 2.455 -5.962 1.00 10.01 H new ATOM 0 HG22 ILE A 3 5.943 1.932 -7.041 1.00 10.01 H new ATOM 0 HG23 ILE A 3 6.099 3.648 -6.595 1.00 10.01 H new ATOM 0 HD11 ILE A 3 5.857 5.371 -3.326 1.00 31.04 H new ATOM 0 HD12 ILE A 3 6.165 5.048 -5.049 1.00 31.04 H new ATOM 0 HD13 ILE A 3 4.504 4.982 -4.414 1.00 31.04 H new ATOM 46 N ILE A 4 2.778 0.518 -5.967 1.00 24.33 N ATOM 47 CA ILE A 4 2.319 -0.551 -6.844 1.00 61.55 C ATOM 48 C ILE A 4 0.835 -0.402 -7.163 1.00 44.11 C ATOM 49 O ILE A 4 0.359 -0.884 -8.190 1.00 41.13 O ATOM 50 CB ILE A 4 2.561 -1.937 -6.218 1.00 31.42 C ATOM 51 CG1 ILE A 4 4.044 -2.121 -5.890 1.00 21.14 C ATOM 52 CG2 ILE A 4 2.081 -3.034 -7.156 1.00 73.24 C ATOM 53 CD1 ILE A 4 4.414 -1.671 -4.494 1.00 4.02 C ATOM 0 H ILE A 4 2.559 0.378 -4.981 1.00 24.33 H new ATOM 0 HA ILE A 4 2.896 -0.472 -7.765 1.00 61.55 H new ATOM 0 HB ILE A 4 1.992 -2.004 -5.291 1.00 31.42 H new ATOM 0 HG12 ILE A 4 4.306 -3.173 -6.005 1.00 21.14 H new ATOM 0 HG13 ILE A 4 4.640 -1.563 -6.613 1.00 21.14 H new ATOM 0 HG21 ILE A 4 2.259 -4.007 -6.699 1.00 73.24 H new ATOM 0 HG22 ILE A 4 1.014 -2.911 -7.344 1.00 73.24 H new ATOM 0 HG23 ILE A 4 2.625 -2.971 -8.098 1.00 73.24 H new ATOM 0 HD11 ILE A 4 5.480 -1.831 -4.331 1.00 4.02 H new ATOM 0 HD12 ILE A 4 4.184 -0.612 -4.380 1.00 4.02 H new ATOM 0 HD13 ILE A 4 3.845 -2.246 -3.764 1.00 4.02 H new ATOM 65 N ALA A 5 0.110 0.271 -6.276 1.00 21.13 N ATOM 66 CA ALA A 5 -1.319 0.488 -6.464 1.00 21.20 C ATOM 67 C ALA A 5 -1.578 1.697 -7.357 1.00 23.51 C ATOM 68 O ALA A 5 -2.622 1.793 -8.000 1.00 12.43 O ATOM 69 CB ALA A 5 -2.007 0.666 -5.119 1.00 35.31 C ATOM 0 H ALA A 5 0.489 0.676 -5.420 1.00 21.13 H new ATOM 0 HA ALA A 5 -1.733 -0.391 -6.958 1.00 21.20 H new ATOM 0 HB1 ALA A 5 -3.074 0.827 -5.274 1.00 35.31 H new ATOM 0 HB2 ALA A 5 -1.860 -0.228 -4.514 1.00 35.31 H new ATOM 0 HB3 ALA A 5 -1.581 1.527 -4.604 1.00 35.31 H new ATOM 75 N GLY A 6 -0.619 2.617 -7.391 1.00 52.43 N ATOM 76 CA GLY A 6 -0.764 3.808 -8.208 1.00 44.31 C ATOM 77 C GLY A 6 -0.054 3.686 -9.542 1.00 72.01 C ATOM 78 O GLY A 6 -0.342 4.434 -10.477 1.00 14.35 O ATOM 0 H GLY A 6 0.255 2.559 -6.868 1.00 52.43 H new ATOM 0 HA2 GLY A 6 -1.823 4.000 -8.380 1.00 44.31 H new ATOM 0 HA3 GLY A 6 -0.368 4.667 -7.666 1.00 44.31 H new ATOM 82 N ILE A 7 0.876 2.742 -9.631 1.00 64.20 N ATOM 83 CA ILE A 7 1.629 2.525 -10.860 1.00 41.24 C ATOM 84 C ILE A 7 0.695 2.314 -12.047 1.00 12.11 C ATOM 85 O ILE A 7 1.017 2.683 -13.177 1.00 13.54 O ATOM 86 CB ILE A 7 2.569 1.311 -10.739 1.00 34.03 C ATOM 87 CG1 ILE A 7 3.467 1.208 -11.973 1.00 2.21 C ATOM 88 CG2 ILE A 7 1.762 0.034 -10.556 1.00 25.21 C ATOM 89 CD1 ILE A 7 4.353 2.417 -12.178 1.00 13.31 C ATOM 0 H ILE A 7 1.126 2.115 -8.867 1.00 64.20 H new ATOM 0 HA ILE A 7 2.227 3.421 -11.025 1.00 41.24 H new ATOM 0 HB ILE A 7 3.203 1.447 -9.863 1.00 34.03 H new ATOM 0 HG12 ILE A 7 4.093 0.320 -11.884 1.00 2.21 H new ATOM 0 HG13 ILE A 7 2.843 1.071 -12.856 1.00 2.21 H new ATOM 0 HG21 ILE A 7 2.440 -0.816 -10.472 1.00 25.21 H new ATOM 0 HG22 ILE A 7 1.161 0.110 -9.650 1.00 25.21 H new ATOM 0 HG23 ILE A 7 1.106 -0.108 -11.415 1.00 25.21 H new ATOM 0 HD11 ILE A 7 4.962 2.275 -13.071 1.00 13.31 H new ATOM 0 HD12 ILE A 7 3.734 3.306 -12.299 1.00 13.31 H new ATOM 0 HD13 ILE A 7 5.003 2.543 -11.312 1.00 13.31 H new ATOM 101 N ILE A 8 -0.464 1.720 -11.782 1.00 64.53 N ATOM 102 CA ILE A 8 -1.446 1.462 -12.828 1.00 10.12 C ATOM 103 C ILE A 8 -2.144 2.749 -13.255 1.00 31.20 C ATOM 104 O ILE A 8 -2.590 2.877 -14.395 1.00 54.42 O ATOM 105 CB ILE A 8 -2.506 0.445 -12.366 1.00 53.01 C ATOM 106 CG1 ILE A 8 -3.348 1.032 -11.231 1.00 41.43 C ATOM 107 CG2 ILE A 8 -1.841 -0.850 -11.924 1.00 0.20 C ATOM 108 CD1 ILE A 8 -4.437 0.103 -10.743 1.00 23.21 C ATOM 0 H ILE A 8 -0.746 1.409 -10.852 1.00 64.53 H new ATOM 0 HA ILE A 8 -0.902 1.047 -13.677 1.00 10.12 H new ATOM 0 HB ILE A 8 -3.165 0.224 -13.205 1.00 53.01 H new ATOM 0 HG12 ILE A 8 -2.694 1.282 -10.396 1.00 41.43 H new ATOM 0 HG13 ILE A 8 -3.801 1.963 -11.570 1.00 41.43 H new ATOM 0 HG21 ILE A 8 -2.603 -1.559 -11.600 1.00 0.20 H new ATOM 0 HG22 ILE A 8 -1.281 -1.275 -12.758 1.00 0.20 H new ATOM 0 HG23 ILE A 8 -1.161 -0.646 -11.097 1.00 0.20 H new ATOM 0 HD11 ILE A 8 -4.993 0.585 -9.939 1.00 23.21 H new ATOM 0 HD12 ILE A 8 -5.114 -0.127 -11.565 1.00 23.21 H new ATOM 0 HD13 ILE A 8 -3.990 -0.819 -10.373 1.00 23.21 H new ATOM 120 N LYS A 9 -2.234 3.701 -12.333 1.00 20.15 N ATOM 121 CA LYS A 9 -2.875 4.980 -12.613 1.00 3.33 C ATOM 122 C LYS A 9 -1.925 5.913 -13.357 1.00 42.04 C ATOM 123 O LYS A 9 -2.353 6.887 -13.977 1.00 35.23 O ATOM 124 CB LYS A 9 -3.336 5.639 -11.311 1.00 35.23 C ATOM 125 CG LYS A 9 -4.458 6.645 -11.503 1.00 3.35 C ATOM 126 CD LYS A 9 -4.613 7.545 -10.288 1.00 50.20 C ATOM 127 CE LYS A 9 -5.230 6.798 -9.116 1.00 21.32 C ATOM 128 NZ LYS A 9 -6.572 6.249 -9.453 1.00 34.52 N ATOM 0 H LYS A 9 -1.871 3.611 -11.384 1.00 20.15 H new ATOM 0 HA LYS A 9 -3.743 4.792 -13.246 1.00 3.33 H new ATOM 0 HB2 LYS A 9 -3.668 4.865 -10.619 1.00 35.23 H new ATOM 0 HB3 LYS A 9 -2.486 6.139 -10.846 1.00 35.23 H new ATOM 0 HG2 LYS A 9 -4.256 7.254 -12.384 1.00 3.35 H new ATOM 0 HG3 LYS A 9 -5.394 6.117 -11.688 1.00 3.35 H new ATOM 0 HD2 LYS A 9 -3.638 7.938 -9.998 1.00 50.20 H new ATOM 0 HD3 LYS A 9 -5.238 8.401 -10.545 1.00 50.20 H new ATOM 0 HE2 LYS A 9 -4.570 5.984 -8.816 1.00 21.32 H new ATOM 0 HE3 LYS A 9 -5.316 7.470 -8.262 1.00 21.32 H new ATOM 0 HZ1 LYS A 9 -7.110 6.086 -8.578 1.00 34.52 H new ATOM 0 HZ2 LYS A 9 -7.084 6.927 -10.053 1.00 34.52 H new ATOM 0 HZ3 LYS A 9 -6.461 5.350 -9.964 1.00 34.52 H new ATOM 142 N VAL A 10 -0.632 5.608 -13.294 1.00 15.00 N ATOM 143 CA VAL A 10 0.378 6.418 -13.964 1.00 71.45 C ATOM 144 C VAL A 10 0.799 5.787 -15.287 1.00 72.20 C ATOM 145 O VAL A 10 0.950 6.477 -16.295 1.00 50.33 O ATOM 146 CB VAL A 10 1.624 6.607 -13.079 1.00 71.20 C ATOM 147 CG1 VAL A 10 2.671 7.441 -13.801 1.00 53.22 C ATOM 148 CG2 VAL A 10 1.242 7.247 -11.753 1.00 22.43 C ATOM 0 H VAL A 10 -0.260 4.806 -12.786 1.00 15.00 H new ATOM 0 HA VAL A 10 -0.073 7.392 -14.156 1.00 71.45 H new ATOM 0 HB VAL A 10 2.055 5.627 -12.873 1.00 71.20 H new ATOM 0 HG11 VAL A 10 3.544 7.564 -13.160 1.00 53.22 H new ATOM 0 HG12 VAL A 10 2.965 6.938 -14.722 1.00 53.22 H new ATOM 0 HG13 VAL A 10 2.255 8.420 -14.039 1.00 53.22 H new ATOM 0 HG21 VAL A 10 2.134 7.373 -11.140 1.00 22.43 H new ATOM 0 HG22 VAL A 10 0.787 8.220 -11.936 1.00 22.43 H new ATOM 0 HG23 VAL A 10 0.531 6.606 -11.231 1.00 22.43 H new ATOM 158 N ILE A 11 0.986 4.471 -15.276 1.00 11.34 N ATOM 159 CA ILE A 11 1.388 3.747 -16.475 1.00 12.01 C ATOM 160 C ILE A 11 0.470 4.074 -17.648 1.00 42.21 C ATOM 161 O ILE A 11 0.892 4.055 -18.805 1.00 13.12 O ATOM 162 CB ILE A 11 1.381 2.225 -16.242 1.00 24.41 C ATOM 163 CG1 ILE A 11 2.030 1.503 -17.425 1.00 21.12 C ATOM 164 CG2 ILE A 11 -0.040 1.728 -16.026 1.00 73.22 C ATOM 165 CD1 ILE A 11 2.584 0.140 -17.071 1.00 52.34 C ATOM 0 H ILE A 11 0.865 3.885 -14.450 1.00 11.34 H new ATOM 0 HA ILE A 11 2.403 4.066 -16.711 1.00 12.01 H new ATOM 0 HB ILE A 11 1.961 2.007 -15.345 1.00 24.41 H new ATOM 0 HG12 ILE A 11 1.293 1.391 -18.221 1.00 21.12 H new ATOM 0 HG13 ILE A 11 2.835 2.122 -17.821 1.00 21.12 H new ATOM 0 HG21 ILE A 11 -0.028 0.650 -15.863 1.00 73.22 H new ATOM 0 HG22 ILE A 11 -0.470 2.222 -15.155 1.00 73.22 H new ATOM 0 HG23 ILE A 11 -0.642 1.955 -16.906 1.00 73.22 H new ATOM 0 HD11 ILE A 11 3.029 -0.313 -17.957 1.00 52.34 H new ATOM 0 HD12 ILE A 11 3.344 0.246 -16.297 1.00 52.34 H new ATOM 0 HD13 ILE A 11 1.779 -0.496 -16.703 1.00 52.34 H new ATOM 177 N LYS A 12 -0.787 4.376 -17.342 1.00 50.34 N ATOM 178 CA LYS A 12 -1.765 4.712 -18.370 1.00 75.51 C ATOM 179 C LYS A 12 -1.430 6.048 -19.025 1.00 74.33 C ATOM 180 O LYS A 12 -1.584 6.212 -20.236 1.00 25.05 O ATOM 181 CB LYS A 12 -3.171 4.765 -17.767 1.00 40.41 C ATOM 182 CG LYS A 12 -3.584 3.480 -17.072 1.00 32.32 C ATOM 183 CD LYS A 12 -4.300 2.536 -18.024 1.00 25.00 C ATOM 184 CE LYS A 12 -5.796 2.503 -17.756 1.00 74.12 C ATOM 185 NZ LYS A 12 -6.381 1.162 -18.037 1.00 4.22 N ATOM 0 H LYS A 12 -1.153 4.395 -16.390 1.00 50.34 H new ATOM 0 HA LYS A 12 -1.733 3.936 -19.134 1.00 75.51 H new ATOM 0 HB2 LYS A 12 -3.220 5.586 -17.052 1.00 40.41 H new ATOM 0 HB3 LYS A 12 -3.888 4.987 -18.557 1.00 40.41 H new ATOM 0 HG2 LYS A 12 -2.702 2.986 -16.664 1.00 32.32 H new ATOM 0 HG3 LYS A 12 -4.237 3.714 -16.231 1.00 32.32 H new ATOM 0 HD2 LYS A 12 -4.120 2.850 -19.052 1.00 25.00 H new ATOM 0 HD3 LYS A 12 -3.889 1.532 -17.920 1.00 25.00 H new ATOM 0 HE2 LYS A 12 -5.985 2.771 -16.716 1.00 74.12 H new ATOM 0 HE3 LYS A 12 -6.292 3.252 -18.373 1.00 74.12 H new ATOM 0 HZ1 LYS A 12 -7.402 1.181 -17.842 1.00 4.22 H new ATOM 0 HZ2 LYS A 12 -6.224 0.917 -19.035 1.00 4.22 H new ATOM 0 HZ3 LYS A 12 -5.926 0.451 -17.430 1.00 4.22 H new ATOM 199 N SER A 13 -0.971 6.999 -18.218 1.00 74.21 N ATOM 200 CA SER A 13 -0.617 8.321 -18.720 1.00 2.45 C ATOM 201 C SER A 13 0.618 8.251 -19.613 1.00 21.43 C ATOM 202 O SER A 13 0.708 8.948 -20.624 1.00 5.53 O ATOM 203 CB SER A 13 -0.364 9.281 -17.555 1.00 25.52 C ATOM 204 OG SER A 13 0.597 10.263 -17.903 1.00 32.23 O ATOM 0 H SER A 13 -0.836 6.879 -17.214 1.00 74.21 H new ATOM 0 HA SER A 13 -1.452 8.693 -19.314 1.00 2.45 H new ATOM 0 HB2 SER A 13 -1.298 9.766 -17.270 1.00 25.52 H new ATOM 0 HB3 SER A 13 -0.018 8.721 -16.686 1.00 25.52 H new ATOM 0 HG SER A 13 0.740 10.865 -17.143 1.00 32.23 H new ATOM 210 N LEU A 14 1.568 7.403 -19.232 1.00 75.13 N ATOM 211 CA LEU A 14 2.799 7.239 -19.998 1.00 14.43 C ATOM 212 C LEU A 14 2.514 6.619 -21.362 1.00 35.24 C ATOM 213 O LEU A 14 2.969 7.120 -22.390 1.00 11.31 O ATOM 214 CB LEU A 14 3.791 6.368 -19.225 1.00 74.24 C ATOM 215 CG LEU A 14 4.992 7.094 -18.619 1.00 51.14 C ATOM 216 CD1 LEU A 14 5.919 7.598 -19.714 1.00 41.04 C ATOM 217 CD2 LEU A 14 4.530 8.245 -17.738 1.00 1.15 C ATOM 0 H LEU A 14 1.509 6.819 -18.398 1.00 75.13 H new ATOM 0 HA LEU A 14 3.236 8.226 -20.153 1.00 14.43 H new ATOM 0 HB2 LEU A 14 3.253 5.865 -18.422 1.00 74.24 H new ATOM 0 HB3 LEU A 14 4.161 5.592 -19.895 1.00 74.24 H new ATOM 0 HG LEU A 14 5.545 6.388 -18.000 1.00 51.14 H new ATOM 0 HD11 LEU A 14 6.768 8.112 -19.264 1.00 41.04 H new ATOM 0 HD12 LEU A 14 6.277 6.755 -20.304 1.00 41.04 H new ATOM 0 HD13 LEU A 14 5.377 8.289 -20.360 1.00 41.04 H new ATOM 0 HD21 LEU A 14 5.398 8.751 -17.315 1.00 1.15 H new ATOM 0 HD22 LEU A 14 3.954 8.952 -18.335 1.00 1.15 H new ATOM 0 HD23 LEU A 14 3.907 7.859 -16.932 1.00 1.15 H new ATOM 229 N ILE A 15 1.756 5.527 -21.362 1.00 41.14 N ATOM 230 CA ILE A 15 1.408 4.841 -22.600 1.00 74.31 C ATOM 231 C ILE A 15 0.533 5.719 -23.489 1.00 3.15 C ATOM 232 O ILE A 15 0.592 5.631 -24.714 1.00 74.24 O ATOM 233 CB ILE A 15 0.671 3.517 -22.322 1.00 13.34 C ATOM 234 CG1 ILE A 15 1.537 2.598 -21.458 1.00 60.24 C ATOM 235 CG2 ILE A 15 0.301 2.832 -23.629 1.00 15.05 C ATOM 236 CD1 ILE A 15 0.773 1.440 -20.854 1.00 45.21 C ATOM 0 H ILE A 15 1.372 5.099 -20.520 1.00 41.14 H new ATOM 0 HA ILE A 15 2.344 4.626 -23.115 1.00 74.31 H new ATOM 0 HB ILE A 15 -0.247 3.737 -21.778 1.00 13.34 H new ATOM 0 HG12 ILE A 15 2.354 2.207 -22.064 1.00 60.24 H new ATOM 0 HG13 ILE A 15 1.987 3.184 -20.656 1.00 60.24 H new ATOM 0 HG21 ILE A 15 -0.219 1.898 -23.416 1.00 15.05 H new ATOM 0 HG22 ILE A 15 -0.350 3.485 -24.211 1.00 15.05 H new ATOM 0 HG23 ILE A 15 1.206 2.621 -24.198 1.00 15.05 H new ATOM 0 HD11 ILE A 15 1.450 0.831 -20.255 1.00 45.21 H new ATOM 0 HD12 ILE A 15 -0.028 1.823 -20.221 1.00 45.21 H new ATOM 0 HD13 ILE A 15 0.346 0.831 -21.651 1.00 45.21 H new ATOM 248 N GLU A 16 -0.275 6.568 -22.861 1.00 30.52 N ATOM 249 CA GLU A 16 -1.161 7.463 -23.595 1.00 43.14 C ATOM 250 C GLU A 16 -0.368 8.344 -24.557 1.00 12.23 C ATOM 251 O GLU A 16 -0.447 8.179 -25.774 1.00 14.23 O ATOM 252 CB GLU A 16 -1.958 8.337 -22.625 1.00 31.01 C ATOM 253 CG GLU A 16 -2.986 9.223 -23.308 1.00 10.31 C ATOM 254 CD GLU A 16 -4.317 8.525 -23.508 1.00 13.42 C ATOM 255 OE1 GLU A 16 -4.521 7.937 -24.590 1.00 73.14 O ATOM 256 OE2 GLU A 16 -5.155 8.568 -22.583 1.00 22.33 O ATOM 0 H GLU A 16 -0.334 6.654 -21.846 1.00 30.52 H new ATOM 0 HA GLU A 16 -1.853 6.853 -24.175 1.00 43.14 H new ATOM 0 HB2 GLU A 16 -2.465 7.696 -21.904 1.00 31.01 H new ATOM 0 HB3 GLU A 16 -1.267 8.964 -22.062 1.00 31.01 H new ATOM 0 HG2 GLU A 16 -3.138 10.123 -22.712 1.00 10.31 H new ATOM 0 HG3 GLU A 16 -2.599 9.543 -24.275 1.00 10.31 H new ATOM 263 N GLN A 17 0.395 9.280 -24.000 1.00 75.24 N ATOM 264 CA GLN A 17 1.200 10.188 -24.808 1.00 63.31 C ATOM 265 C GLN A 17 2.077 9.413 -25.787 1.00 13.30 C ATOM 266 O GLN A 17 2.383 9.896 -26.878 1.00 20.34 O ATOM 267 CB GLN A 17 2.072 11.066 -23.909 1.00 43.24 C ATOM 268 CG GLN A 17 3.253 10.329 -23.299 1.00 31.25 C ATOM 269 CD GLN A 17 4.525 10.494 -24.106 1.00 23.10 C ATOM 270 OE1 GLN A 17 4.888 9.625 -24.900 1.00 14.12 O ATOM 271 NE2 GLN A 17 5.212 11.613 -23.907 1.00 53.24 N ATOM 0 H GLN A 17 0.472 9.429 -22.994 1.00 75.24 H new ATOM 0 HA GLN A 17 0.523 10.824 -25.379 1.00 63.31 H new ATOM 0 HB2 GLN A 17 2.442 11.911 -24.490 1.00 43.24 H new ATOM 0 HB3 GLN A 17 1.457 11.475 -23.108 1.00 43.24 H new ATOM 0 HG2 GLN A 17 3.420 10.695 -22.286 1.00 31.25 H new ATOM 0 HG3 GLN A 17 3.013 9.269 -23.220 1.00 31.25 H new ATOM 0 HE21 GLN A 17 4.875 12.307 -23.239 1.00 53.24 H new ATOM 0 HE22 GLN A 17 6.077 11.779 -24.422 1.00 53.24 H new ATOM 280 N PHE A 18 2.478 8.210 -25.390 1.00 52.12 N ATOM 281 CA PHE A 18 3.321 7.369 -26.232 1.00 54.11 C ATOM 282 C PHE A 18 2.591 6.978 -27.514 1.00 33.43 C ATOM 283 O PHE A 18 3.050 7.270 -28.618 1.00 41.13 O ATOM 284 CB PHE A 18 3.746 6.112 -25.470 1.00 45.32 C ATOM 285 CG PHE A 18 5.223 6.045 -25.203 1.00 11.14 C ATOM 286 CD1 PHE A 18 6.084 5.481 -26.130 1.00 54.35 C ATOM 287 CD2 PHE A 18 5.750 6.545 -24.023 1.00 10.22 C ATOM 288 CE1 PHE A 18 7.443 5.418 -25.888 1.00 11.25 C ATOM 289 CE2 PHE A 18 7.108 6.485 -23.775 1.00 2.35 C ATOM 290 CZ PHE A 18 7.956 5.920 -24.707 1.00 74.04 C ATOM 0 H PHE A 18 2.233 7.796 -24.491 1.00 52.12 H new ATOM 0 HA PHE A 18 4.209 7.941 -26.501 1.00 54.11 H new ATOM 0 HB2 PHE A 18 3.211 6.073 -24.521 1.00 45.32 H new ATOM 0 HB3 PHE A 18 3.447 5.232 -26.040 1.00 45.32 H new ATOM 0 HD1 PHE A 18 5.688 5.085 -27.054 1.00 54.35 H new ATOM 0 HD2 PHE A 18 5.092 6.986 -23.289 1.00 10.22 H new ATOM 0 HE1 PHE A 18 8.103 4.977 -26.620 1.00 11.25 H new ATOM 0 HE2 PHE A 18 7.506 6.880 -22.852 1.00 2.35 H new ATOM 0 HZ PHE A 18 9.017 5.871 -24.513 1.00 74.04 H new ATOM 300 N THR A 19 1.450 6.313 -27.359 1.00 12.04 N ATOM 301 CA THR A 19 0.656 5.879 -28.502 1.00 4.34 C ATOM 302 C THR A 19 0.050 7.071 -29.234 1.00 22.10 C ATOM 303 O THR A 19 -0.224 8.108 -28.632 1.00 3.21 O ATOM 304 CB THR A 19 -0.475 4.926 -28.071 1.00 45.23 C ATOM 305 OG1 THR A 19 -1.464 5.645 -27.326 1.00 24.33 O ATOM 306 CG2 THR A 19 0.072 3.784 -27.229 1.00 20.52 C ATOM 0 H THR A 19 1.055 6.063 -26.452 1.00 12.04 H new ATOM 0 HA THR A 19 1.331 5.349 -29.173 1.00 4.34 H new ATOM 0 HB THR A 19 -0.931 4.508 -28.969 1.00 45.23 H new ATOM 0 HG1 THR A 19 -1.042 6.402 -26.869 1.00 24.33 H new ATOM 0 HG21 THR A 19 -0.745 3.124 -26.936 1.00 20.52 H new ATOM 0 HG22 THR A 19 0.803 3.221 -27.810 1.00 20.52 H new ATOM 0 HG23 THR A 19 0.551 4.187 -26.336 1.00 20.52 H new ATOM 314 N GLY A 20 -0.158 6.915 -30.538 1.00 43.00 N ATOM 315 CA GLY A 20 -0.731 7.987 -31.331 1.00 71.41 C ATOM 316 C GLY A 20 -1.191 7.515 -32.696 1.00 53.33 C ATOM 317 O GLY A 20 -0.788 8.066 -33.721 1.00 1.54 O ATOM 0 H GLY A 20 0.060 6.066 -31.059 1.00 43.00 H new ATOM 0 HA2 GLY A 20 -1.576 8.419 -30.795 1.00 71.41 H new ATOM 0 HA3 GLY A 20 0.008 8.779 -31.454 1.00 71.41 H new ATOM 321 N LYS A 21 -2.037 6.491 -32.713 1.00 35.05 N ATOM 322 CA LYS A 21 -2.553 5.944 -33.962 1.00 35.13 C ATOM 323 C LYS A 21 -3.484 6.939 -34.648 1.00 33.31 C ATOM 324 O LYS A 21 -3.281 7.295 -35.809 1.00 30.41 O ATOM 325 CB LYS A 21 -3.296 4.632 -33.700 1.00 30.35 C ATOM 326 CG LYS A 21 -4.445 4.769 -32.715 1.00 64.12 C ATOM 327 CD LYS A 21 -5.734 5.166 -33.414 1.00 42.04 C ATOM 328 CE LYS A 21 -6.953 4.620 -32.688 1.00 32.34 C ATOM 329 NZ LYS A 21 -7.199 5.333 -31.404 1.00 31.55 N ATOM 0 H LYS A 21 -2.380 6.022 -31.875 1.00 35.05 H new ATOM 0 HA LYS A 21 -1.707 5.750 -34.621 1.00 35.13 H new ATOM 0 HB2 LYS A 21 -3.682 4.248 -34.644 1.00 30.35 H new ATOM 0 HB3 LYS A 21 -2.590 3.894 -33.321 1.00 30.35 H new ATOM 0 HG2 LYS A 21 -4.590 3.825 -32.191 1.00 64.12 H new ATOM 0 HG3 LYS A 21 -4.193 5.516 -31.962 1.00 64.12 H new ATOM 0 HD2 LYS A 21 -5.799 6.253 -33.470 1.00 42.04 H new ATOM 0 HD3 LYS A 21 -5.723 4.794 -34.439 1.00 42.04 H new ATOM 0 HE2 LYS A 21 -7.830 4.713 -33.329 1.00 32.34 H new ATOM 0 HE3 LYS A 21 -6.813 3.557 -32.492 1.00 32.34 H new ATOM 0 HZ1 LYS A 21 -8.038 4.932 -30.939 1.00 31.55 H new ATOM 0 HZ2 LYS A 21 -6.373 5.223 -30.782 1.00 31.55 H new ATOM 0 HZ3 LYS A 21 -7.358 6.343 -31.593 1.00 31.55 H new TER 343 LYS A 21