USER MOD reduce.3.24.130724 H: found=0, std=0, add=212, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 210 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 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.00167) USER MOD Single : A 10 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.00713) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 95:sc= 0.00478 USER MOD Single : A 22 THR OG1 : rot 82:sc= 0.182 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 0.594 -0.475 0.169 1.00 50.14 N ATOM 2 CA GLY A 1 1.072 0.282 -0.974 1.00 23.04 C ATOM 3 C GLY A 1 0.273 0.001 -2.231 1.00 3.32 C ATOM 4 O GLY A 1 -0.918 0.304 -2.297 1.00 74.02 O ATOM 0 H1 GLY A 1 1.173 -0.248 1.003 1.00 50.14 H new ATOM 0 H2 GLY A 1 -0.398 -0.228 0.359 1.00 50.14 H new ATOM 0 H3 GLY A 1 0.665 -1.492 -0.034 1.00 50.14 H new ATOM 0 HA2 GLY A 1 1.023 1.347 -0.747 1.00 23.04 H new ATOM 0 HA3 GLY A 1 2.120 0.042 -1.152 1.00 23.04 H new ATOM 8 N ILE A 2 0.930 -0.577 -3.231 1.00 3.05 N ATOM 9 CA ILE A 2 0.273 -0.897 -4.492 1.00 22.45 C ATOM 10 C ILE A 2 -0.906 -1.839 -4.273 1.00 54.21 C ATOM 11 O ILE A 2 -1.816 -1.913 -5.098 1.00 13.43 O ATOM 12 CB ILE A 2 1.253 -1.543 -5.489 1.00 22.32 C ATOM 13 CG1 ILE A 2 2.402 -0.583 -5.803 1.00 52.33 C ATOM 14 CG2 ILE A 2 0.525 -1.942 -6.764 1.00 21.54 C ATOM 15 CD1 ILE A 2 3.470 -1.187 -6.687 1.00 62.32 C ATOM 0 H ILE A 2 1.917 -0.833 -3.192 1.00 3.05 H new ATOM 0 HA ILE A 2 -0.088 0.044 -4.908 1.00 22.45 H new ATOM 0 HB ILE A 2 1.670 -2.442 -5.035 1.00 22.32 H new ATOM 0 HG12 ILE A 2 1.999 0.306 -6.289 1.00 52.33 H new ATOM 0 HG13 ILE A 2 2.858 -0.256 -4.868 1.00 52.33 H new ATOM 0 HG21 ILE A 2 1.231 -2.397 -7.459 1.00 21.54 H new ATOM 0 HG22 ILE A 2 -0.262 -2.658 -6.525 1.00 21.54 H new ATOM 0 HG23 ILE A 2 0.083 -1.057 -7.223 1.00 21.54 H new ATOM 0 HD11 ILE A 2 4.252 -0.450 -6.868 1.00 62.32 H new ATOM 0 HD12 ILE A 2 3.900 -2.059 -6.194 1.00 62.32 H new ATOM 0 HD13 ILE A 2 3.029 -1.488 -7.637 1.00 62.32 H new ATOM 27 N GLY A 3 -0.884 -2.557 -3.154 1.00 54.21 N ATOM 28 CA GLY A 3 -1.958 -3.483 -2.846 1.00 32.02 C ATOM 29 C GLY A 3 -3.328 -2.847 -2.977 1.00 61.35 C ATOM 30 O GLY A 3 -4.308 -3.524 -3.289 1.00 61.32 O ATOM 0 H GLY A 3 -0.142 -2.514 -2.456 1.00 54.21 H new ATOM 0 HA2 GLY A 3 -1.895 -4.343 -3.513 1.00 32.02 H new ATOM 0 HA3 GLY A 3 -1.830 -3.858 -1.830 1.00 32.02 H new ATOM 34 N LYS A 4 -3.398 -1.542 -2.738 1.00 72.21 N ATOM 35 CA LYS A 4 -4.658 -0.814 -2.831 1.00 3.41 C ATOM 36 C LYS A 4 -4.908 -0.340 -4.259 1.00 13.21 C ATOM 37 O LYS A 4 -6.055 -0.180 -4.678 1.00 43.24 O ATOM 38 CB LYS A 4 -4.649 0.385 -1.879 1.00 22.41 C ATOM 39 CG LYS A 4 -3.543 1.385 -2.170 1.00 73.33 C ATOM 40 CD LYS A 4 -4.105 2.763 -2.477 1.00 61.25 C ATOM 41 CE LYS A 4 -3.990 3.692 -1.278 1.00 62.55 C ATOM 42 NZ LYS A 4 -5.261 4.424 -1.020 1.00 65.12 N ATOM 0 H LYS A 4 -2.597 -0.967 -2.478 1.00 72.21 H new ATOM 0 HA LYS A 4 -5.463 -1.492 -2.545 1.00 3.41 H new ATOM 0 HB2 LYS A 4 -5.612 0.893 -1.939 1.00 22.41 H new ATOM 0 HB3 LYS A 4 -4.542 0.025 -0.856 1.00 22.41 H new ATOM 0 HG2 LYS A 4 -2.872 1.447 -1.313 1.00 73.33 H new ATOM 0 HG3 LYS A 4 -2.949 1.037 -3.015 1.00 73.33 H new ATOM 0 HD2 LYS A 4 -3.572 3.194 -3.325 1.00 61.25 H new ATOM 0 HD3 LYS A 4 -5.151 2.673 -2.770 1.00 61.25 H new ATOM 0 HE2 LYS A 4 -3.718 3.114 -0.395 1.00 62.55 H new ATOM 0 HE3 LYS A 4 -3.187 4.408 -1.449 1.00 62.55 H new ATOM 0 HZ1 LYS A 4 -5.142 5.046 -0.195 1.00 65.12 H new ATOM 0 HZ2 LYS A 4 -5.507 4.996 -1.853 1.00 65.12 H new ATOM 0 HZ3 LYS A 4 -6.023 3.741 -0.831 1.00 65.12 H new ATOM 56 N PHE A 5 -3.829 -0.118 -5.002 1.00 30.30 N ATOM 57 CA PHE A 5 -3.932 0.337 -6.384 1.00 33.44 C ATOM 58 C PHE A 5 -4.543 -0.746 -7.269 1.00 23.34 C ATOM 59 O PHE A 5 -5.388 -0.466 -8.119 1.00 40.44 O ATOM 60 CB PHE A 5 -2.554 0.730 -6.918 1.00 5.34 C ATOM 61 CG PHE A 5 -2.607 1.490 -8.212 1.00 64.34 C ATOM 62 CD1 PHE A 5 -3.814 1.954 -8.709 1.00 42.23 C ATOM 63 CD2 PHE A 5 -1.449 1.739 -8.932 1.00 55.44 C ATOM 64 CE1 PHE A 5 -3.865 2.653 -9.901 1.00 33.51 C ATOM 65 CE2 PHE A 5 -1.495 2.438 -10.124 1.00 62.44 C ATOM 66 CZ PHE A 5 -2.704 2.896 -10.609 1.00 34.43 C ATOM 0 H PHE A 5 -2.873 -0.246 -4.670 1.00 30.30 H new ATOM 0 HA PHE A 5 -4.584 1.210 -6.405 1.00 33.44 H new ATOM 0 HB2 PHE A 5 -2.043 1.337 -6.170 1.00 5.34 H new ATOM 0 HB3 PHE A 5 -1.957 -0.171 -7.059 1.00 5.34 H new ATOM 0 HD1 PHE A 5 -4.725 1.768 -8.160 1.00 42.23 H new ATOM 0 HD2 PHE A 5 -0.500 1.383 -8.558 1.00 55.44 H new ATOM 0 HE1 PHE A 5 -4.812 3.009 -10.278 1.00 33.51 H new ATOM 0 HE2 PHE A 5 -0.586 2.626 -10.676 1.00 62.44 H new ATOM 0 HZ PHE A 5 -2.742 3.443 -11.540 1.00 34.43 H new ATOM 76 N LEU A 6 -4.108 -1.985 -7.062 1.00 52.44 N ATOM 77 CA LEU A 6 -4.611 -3.111 -7.841 1.00 64.32 C ATOM 78 C LEU A 6 -5.982 -3.551 -7.340 1.00 33.22 C ATOM 79 O LEU A 6 -6.836 -3.970 -8.122 1.00 33.25 O ATOM 80 CB LEU A 6 -3.630 -4.283 -7.771 1.00 45.22 C ATOM 81 CG LEU A 6 -3.673 -5.265 -8.942 1.00 21.40 C ATOM 82 CD1 LEU A 6 -5.002 -6.004 -8.970 1.00 22.21 C ATOM 83 CD2 LEU A 6 -3.437 -4.538 -10.258 1.00 32.13 C ATOM 0 H LEU A 6 -3.409 -2.234 -6.362 1.00 52.44 H new ATOM 0 HA LEU A 6 -4.710 -2.788 -8.877 1.00 64.32 H new ATOM 0 HB2 LEU A 6 -2.620 -3.881 -7.697 1.00 45.22 H new ATOM 0 HB3 LEU A 6 -3.821 -4.836 -6.852 1.00 45.22 H new ATOM 0 HG LEU A 6 -2.876 -5.997 -8.807 1.00 21.40 H new ATOM 0 HD11 LEU A 6 -5.014 -6.699 -9.810 1.00 22.21 H new ATOM 0 HD12 LEU A 6 -5.130 -6.557 -8.040 1.00 22.21 H new ATOM 0 HD13 LEU A 6 -5.815 -5.286 -9.080 1.00 22.21 H new ATOM 0 HD21 LEU A 6 -3.471 -5.253 -11.080 1.00 32.13 H new ATOM 0 HD22 LEU A 6 -4.211 -3.784 -10.401 1.00 32.13 H new ATOM 0 HD23 LEU A 6 -2.460 -4.056 -10.237 1.00 32.13 H new ATOM 95 N LYS A 7 -6.188 -3.451 -6.031 1.00 31.30 N ATOM 96 CA LYS A 7 -7.457 -3.835 -5.424 1.00 30.20 C ATOM 97 C LYS A 7 -8.537 -2.800 -5.720 1.00 11.51 C ATOM 98 O LYS A 7 -9.695 -3.145 -5.958 1.00 44.12 O ATOM 99 CB LYS A 7 -7.293 -3.999 -3.911 1.00 54.02 C ATOM 100 CG LYS A 7 -6.637 -5.308 -3.509 1.00 22.14 C ATOM 101 CD LYS A 7 -7.520 -6.500 -3.839 1.00 41.43 C ATOM 102 CE LYS A 7 -6.891 -7.380 -4.909 1.00 12.51 C ATOM 103 NZ LYS A 7 -6.025 -8.437 -4.318 1.00 62.04 N ATOM 0 H LYS A 7 -5.492 -3.107 -5.370 1.00 31.30 H new ATOM 0 HA LYS A 7 -7.764 -4.788 -5.855 1.00 30.20 H new ATOM 0 HB2 LYS A 7 -6.698 -3.171 -3.527 1.00 54.02 H new ATOM 0 HB3 LYS A 7 -8.273 -3.933 -3.438 1.00 54.02 H new ATOM 0 HG2 LYS A 7 -5.681 -5.409 -4.022 1.00 22.14 H new ATOM 0 HG3 LYS A 7 -6.425 -5.296 -2.440 1.00 22.14 H new ATOM 0 HD2 LYS A 7 -7.691 -7.088 -2.937 1.00 41.43 H new ATOM 0 HD3 LYS A 7 -8.494 -6.149 -4.181 1.00 41.43 H new ATOM 0 HE2 LYS A 7 -7.676 -7.845 -5.505 1.00 12.51 H new ATOM 0 HE3 LYS A 7 -6.300 -6.763 -5.586 1.00 12.51 H new ATOM 0 HZ1 LYS A 7 -5.615 -9.015 -5.079 1.00 62.04 H new ATOM 0 HZ2 LYS A 7 -5.261 -7.993 -3.770 1.00 62.04 H new ATOM 0 HZ3 LYS A 7 -6.594 -9.042 -3.692 1.00 62.04 H new ATOM 117 N LYS A 8 -8.151 -1.528 -5.705 1.00 33.23 N ATOM 118 CA LYS A 8 -9.085 -0.441 -5.974 1.00 73.41 C ATOM 119 C LYS A 8 -9.275 -0.247 -7.475 1.00 15.10 C ATOM 120 O LYS A 8 -10.288 0.295 -7.917 1.00 33.23 O ATOM 121 CB LYS A 8 -8.584 0.858 -5.340 1.00 52.21 C ATOM 122 CG LYS A 8 -9.513 2.040 -5.560 1.00 31.33 C ATOM 123 CD LYS A 8 -10.963 1.663 -5.307 1.00 54.35 C ATOM 124 CE LYS A 8 -11.145 1.033 -3.935 1.00 60.43 C ATOM 125 NZ LYS A 8 -10.841 1.993 -2.839 1.00 11.22 N ATOM 0 H LYS A 8 -7.197 -1.225 -5.509 1.00 33.23 H new ATOM 0 HA LYS A 8 -10.047 -0.704 -5.535 1.00 73.41 H new ATOM 0 HB2 LYS A 8 -8.454 0.703 -4.269 1.00 52.21 H new ATOM 0 HB3 LYS A 8 -7.602 1.097 -5.749 1.00 52.21 H new ATOM 0 HG2 LYS A 8 -9.227 2.857 -4.897 1.00 31.33 H new ATOM 0 HG3 LYS A 8 -9.404 2.405 -6.581 1.00 31.33 H new ATOM 0 HD2 LYS A 8 -11.590 2.551 -5.387 1.00 54.35 H new ATOM 0 HD3 LYS A 8 -11.298 0.966 -6.075 1.00 54.35 H new ATOM 0 HE2 LYS A 8 -12.170 0.677 -3.832 1.00 60.43 H new ATOM 0 HE3 LYS A 8 -10.495 0.163 -3.846 1.00 60.43 H new ATOM 0 HZ1 LYS A 8 -10.993 1.530 -1.920 1.00 11.22 H new ATOM 0 HZ2 LYS A 8 -9.850 2.301 -2.912 1.00 11.22 H new ATOM 0 HZ3 LYS A 8 -11.467 2.820 -2.918 1.00 11.22 H new ATOM 139 N ALA A 9 -8.296 -0.694 -8.254 1.00 4.32 N ATOM 140 CA ALA A 9 -8.357 -0.572 -9.705 1.00 13.30 C ATOM 141 C ALA A 9 -9.592 -1.271 -10.263 1.00 33.14 C ATOM 142 O ALA A 9 -10.020 -0.998 -11.385 1.00 22.44 O ATOM 143 CB ALA A 9 -7.096 -1.141 -10.337 1.00 24.14 C ATOM 0 H ALA A 9 -7.450 -1.144 -7.904 1.00 4.32 H new ATOM 0 HA ALA A 9 -8.428 0.487 -9.953 1.00 13.30 H new ATOM 0 HB1 ALA A 9 -7.156 -1.043 -11.421 1.00 24.14 H new ATOM 0 HB2 ALA A 9 -6.227 -0.594 -9.971 1.00 24.14 H new ATOM 0 HB3 ALA A 9 -7.000 -2.194 -10.073 1.00 24.14 H new ATOM 149 N LYS A 10 -10.162 -2.175 -9.473 1.00 0.13 N ATOM 150 CA LYS A 10 -11.349 -2.914 -9.886 1.00 62.04 C ATOM 151 C LYS A 10 -12.579 -2.013 -9.884 1.00 53.44 C ATOM 152 O LYS A 10 -13.414 -2.082 -10.787 1.00 42.51 O ATOM 153 CB LYS A 10 -11.578 -4.110 -8.960 1.00 74.40 C ATOM 154 CG LYS A 10 -10.383 -5.042 -8.862 1.00 60.34 C ATOM 155 CD LYS A 10 -10.202 -5.571 -7.449 1.00 42.33 C ATOM 156 CE LYS A 10 -10.621 -7.029 -7.342 1.00 3.14 C ATOM 157 NZ LYS A 10 -9.592 -7.945 -7.909 1.00 15.33 N ATOM 0 H LYS A 10 -9.820 -2.414 -8.542 1.00 0.13 H new ATOM 0 HA LYS A 10 -11.187 -3.275 -10.902 1.00 62.04 H new ATOM 0 HB2 LYS A 10 -11.826 -3.745 -7.963 1.00 74.40 H new ATOM 0 HB3 LYS A 10 -12.440 -4.674 -9.316 1.00 74.40 H new ATOM 0 HG2 LYS A 10 -10.515 -5.877 -9.550 1.00 60.34 H new ATOM 0 HG3 LYS A 10 -9.482 -4.513 -9.172 1.00 60.34 H new ATOM 0 HD2 LYS A 10 -9.158 -5.469 -7.152 1.00 42.33 H new ATOM 0 HD3 LYS A 10 -10.791 -4.970 -6.756 1.00 42.33 H new ATOM 0 HE2 LYS A 10 -10.795 -7.281 -6.296 1.00 3.14 H new ATOM 0 HE3 LYS A 10 -11.565 -7.175 -7.866 1.00 3.14 H new ATOM 0 HZ1 LYS A 10 -9.892 -8.931 -7.771 1.00 15.33 H new ATOM 0 HZ2 LYS A 10 -9.481 -7.755 -8.926 1.00 15.33 H new ATOM 0 HZ3 LYS A 10 -8.684 -7.788 -7.426 1.00 15.33 H new ATOM 171 N LYS A 11 -12.685 -1.166 -8.866 1.00 34.33 N ATOM 172 CA LYS A 11 -13.812 -0.249 -8.747 1.00 12.50 C ATOM 173 C LYS A 11 -13.461 1.121 -9.320 1.00 32.20 C ATOM 174 O LYS A 11 -13.822 1.442 -10.451 1.00 52.14 O ATOM 175 CB LYS A 11 -14.230 -0.108 -7.281 1.00 60.15 C ATOM 176 CG LYS A 11 -15.137 -1.227 -6.798 1.00 4.54 C ATOM 177 CD LYS A 11 -15.175 -1.296 -5.280 1.00 63.42 C ATOM 178 CE LYS A 11 -13.940 -1.988 -4.723 1.00 3.31 C ATOM 179 NZ LYS A 11 -13.920 -1.972 -3.234 1.00 21.40 N ATOM 0 H LYS A 11 -12.003 -1.096 -8.111 1.00 34.33 H new ATOM 0 HA LYS A 11 -14.645 -0.661 -9.318 1.00 12.50 H new ATOM 0 HB2 LYS A 11 -13.336 -0.081 -6.658 1.00 60.15 H new ATOM 0 HB3 LYS A 11 -14.740 0.846 -7.147 1.00 60.15 H new ATOM 0 HG2 LYS A 11 -16.145 -1.071 -7.182 1.00 4.54 H new ATOM 0 HG3 LYS A 11 -14.787 -2.179 -7.198 1.00 4.54 H new ATOM 0 HD2 LYS A 11 -15.245 -0.288 -4.870 1.00 63.42 H new ATOM 0 HD3 LYS A 11 -16.069 -1.832 -4.961 1.00 63.42 H new ATOM 0 HE2 LYS A 11 -13.911 -3.019 -5.076 1.00 3.31 H new ATOM 0 HE3 LYS A 11 -13.045 -1.496 -5.104 1.00 3.31 H new ATOM 0 HZ1 LYS A 11 -13.063 -2.453 -2.893 1.00 21.40 H new ATOM 0 HZ2 LYS A 11 -13.922 -0.988 -2.897 1.00 21.40 H new ATOM 0 HZ3 LYS A 11 -14.761 -2.464 -2.870 1.00 21.40 H new ATOM 193 N GLY A 12 -12.754 1.924 -8.531 1.00 44.02 N ATOM 194 CA GLY A 12 -12.365 3.249 -8.978 1.00 63.34 C ATOM 195 C GLY A 12 -10.860 3.414 -9.062 1.00 32.10 C ATOM 196 O GLY A 12 -10.222 3.843 -8.100 1.00 70.02 O ATOM 0 H GLY A 12 -12.444 1.681 -7.590 1.00 44.02 H new ATOM 0 HA2 GLY A 12 -12.804 3.442 -9.957 1.00 63.34 H new ATOM 0 HA3 GLY A 12 -12.771 3.994 -8.294 1.00 63.34 H new ATOM 200 N ILE A 13 -10.292 3.071 -10.213 1.00 50.52 N ATOM 201 CA ILE A 13 -8.853 3.184 -10.418 1.00 32.14 C ATOM 202 C ILE A 13 -8.443 4.634 -10.649 1.00 65.05 C ATOM 203 O ILE A 13 -7.341 5.044 -10.285 1.00 52.15 O ATOM 204 CB ILE A 13 -8.386 2.332 -11.613 1.00 53.40 C ATOM 205 CG1 ILE A 13 -6.888 2.042 -11.506 1.00 43.41 C ATOM 206 CG2 ILE A 13 -8.702 3.040 -12.923 1.00 33.55 C ATOM 207 CD1 ILE A 13 -6.042 2.877 -12.443 1.00 35.31 C ATOM 0 H ILE A 13 -10.806 2.713 -11.018 1.00 50.52 H new ATOM 0 HA ILE A 13 -8.375 2.815 -9.511 1.00 32.14 H new ATOM 0 HB ILE A 13 -8.922 1.383 -11.596 1.00 53.40 H new ATOM 0 HG12 ILE A 13 -6.564 2.220 -10.481 1.00 43.41 H new ATOM 0 HG13 ILE A 13 -6.715 0.987 -11.716 1.00 43.41 H new ATOM 0 HG21 ILE A 13 -8.366 2.426 -13.759 1.00 33.55 H new ATOM 0 HG22 ILE A 13 -9.777 3.200 -13.000 1.00 33.55 H new ATOM 0 HG23 ILE A 13 -8.189 4.001 -12.950 1.00 33.55 H new ATOM 0 HD11 ILE A 13 -4.991 2.618 -12.313 1.00 35.31 H new ATOM 0 HD12 ILE A 13 -6.339 2.681 -13.473 1.00 35.31 H new ATOM 0 HD13 ILE A 13 -6.186 3.934 -12.219 1.00 35.31 H new ATOM 219 N GLY A 14 -9.338 5.407 -11.257 1.00 4.20 N ATOM 220 CA GLY A 14 -9.051 6.804 -11.526 1.00 4.25 C ATOM 221 C GLY A 14 -8.743 7.586 -10.264 1.00 25.32 C ATOM 222 O GLY A 14 -8.307 8.735 -10.328 1.00 62.33 O ATOM 0 H GLY A 14 -10.256 5.091 -11.568 1.00 4.20 H new ATOM 0 HA2 GLY A 14 -8.204 6.873 -12.208 1.00 4.25 H new ATOM 0 HA3 GLY A 14 -9.904 7.256 -12.031 1.00 4.25 H new ATOM 226 N ALA A 15 -8.971 6.962 -9.113 1.00 22.03 N ATOM 227 CA ALA A 15 -8.714 7.606 -7.831 1.00 14.43 C ATOM 228 C ALA A 15 -7.310 7.289 -7.328 1.00 34.34 C ATOM 229 O ALA A 15 -6.591 8.174 -6.864 1.00 31.42 O ATOM 230 CB ALA A 15 -9.754 7.176 -6.806 1.00 51.34 C ATOM 0 H ALA A 15 -9.333 6.011 -9.042 1.00 22.03 H new ATOM 0 HA ALA A 15 -8.785 8.684 -7.974 1.00 14.43 H new ATOM 0 HB1 ALA A 15 -9.550 7.665 -5.853 1.00 51.34 H new ATOM 0 HB2 ALA A 15 -10.747 7.460 -7.154 1.00 51.34 H new ATOM 0 HB3 ALA A 15 -9.711 6.095 -6.676 1.00 51.34 H new ATOM 236 N VAL A 16 -6.926 6.020 -7.422 1.00 31.45 N ATOM 237 CA VAL A 16 -5.608 5.585 -6.976 1.00 44.11 C ATOM 238 C VAL A 16 -4.523 6.036 -7.948 1.00 70.00 C ATOM 239 O VAL A 16 -3.497 6.582 -7.541 1.00 2.23 O ATOM 240 CB VAL A 16 -5.542 4.054 -6.826 1.00 34.52 C ATOM 241 CG1 VAL A 16 -4.343 3.650 -5.982 1.00 44.24 C ATOM 242 CG2 VAL A 16 -6.833 3.523 -6.220 1.00 60.32 C ATOM 0 H VAL A 16 -7.509 5.275 -7.803 1.00 31.45 H new ATOM 0 HA VAL A 16 -5.436 6.045 -6.003 1.00 44.11 H new ATOM 0 HB VAL A 16 -5.423 3.615 -7.816 1.00 34.52 H new ATOM 0 HG11 VAL A 16 -4.314 2.564 -5.888 1.00 44.24 H new ATOM 0 HG12 VAL A 16 -3.427 3.997 -6.461 1.00 44.24 H new ATOM 0 HG13 VAL A 16 -4.427 4.098 -4.992 1.00 44.24 H new ATOM 0 HG21 VAL A 16 -6.770 2.439 -6.121 1.00 60.32 H new ATOM 0 HG22 VAL A 16 -6.984 3.969 -5.237 1.00 60.32 H new ATOM 0 HG23 VAL A 16 -7.671 3.780 -6.868 1.00 60.32 H new ATOM 252 N LEU A 17 -4.757 5.805 -9.235 1.00 65.41 N ATOM 253 CA LEU A 17 -3.799 6.188 -10.267 1.00 74.43 C ATOM 254 C LEU A 17 -3.657 7.704 -10.342 1.00 51.41 C ATOM 255 O LEU A 17 -2.631 8.222 -10.784 1.00 71.22 O ATOM 256 CB LEU A 17 -4.237 5.637 -11.626 1.00 11.42 C ATOM 257 CG LEU A 17 -3.303 5.929 -12.801 1.00 1.13 C ATOM 258 CD1 LEU A 17 -3.574 7.314 -13.367 1.00 4.31 C ATOM 259 CD2 LEU A 17 -1.849 5.802 -12.370 1.00 61.32 C ATOM 0 H LEU A 17 -5.601 5.355 -9.589 1.00 65.41 H new ATOM 0 HA LEU A 17 -2.830 5.764 -10.005 1.00 74.43 H new ATOM 0 HB2 LEU A 17 -4.351 4.557 -11.538 1.00 11.42 H new ATOM 0 HB3 LEU A 17 -5.221 6.043 -11.860 1.00 11.42 H new ATOM 0 HG LEU A 17 -3.495 5.195 -13.584 1.00 1.13 H new ATOM 0 HD11 LEU A 17 -2.900 7.504 -14.202 1.00 4.31 H new ATOM 0 HD12 LEU A 17 -4.606 7.370 -13.714 1.00 4.31 H new ATOM 0 HD13 LEU A 17 -3.411 8.062 -12.591 1.00 4.31 H new ATOM 0 HD21 LEU A 17 -1.198 6.013 -13.219 1.00 61.32 H new ATOM 0 HD22 LEU A 17 -1.643 6.513 -11.569 1.00 61.32 H new ATOM 0 HD23 LEU A 17 -1.662 4.789 -12.013 1.00 61.32 H new ATOM 271 N LYS A 18 -4.693 8.413 -9.905 1.00 23.11 N ATOM 272 CA LYS A 18 -4.683 9.871 -9.918 1.00 72.13 C ATOM 273 C LYS A 18 -3.780 10.419 -8.819 1.00 3.34 C ATOM 274 O LYS A 18 -2.971 11.316 -9.056 1.00 4.33 O ATOM 275 CB LYS A 18 -6.104 10.412 -9.743 1.00 41.21 C ATOM 276 CG LYS A 18 -6.154 11.893 -9.410 1.00 4.24 C ATOM 277 CD LYS A 18 -7.580 12.367 -9.187 1.00 50.11 C ATOM 278 CE LYS A 18 -8.466 12.048 -10.381 1.00 72.43 C ATOM 279 NZ LYS A 18 -9.853 12.558 -10.196 1.00 4.44 N ATOM 0 H LYS A 18 -5.551 8.001 -9.537 1.00 23.11 H new ATOM 0 HA LYS A 18 -4.292 10.198 -10.881 1.00 72.13 H new ATOM 0 HB2 LYS A 18 -6.667 10.235 -10.660 1.00 41.21 H new ATOM 0 HB3 LYS A 18 -6.602 9.853 -8.951 1.00 41.21 H new ATOM 0 HG2 LYS A 18 -5.562 12.086 -8.516 1.00 4.24 H new ATOM 0 HG3 LYS A 18 -5.702 12.465 -10.221 1.00 4.24 H new ATOM 0 HD2 LYS A 18 -7.987 11.893 -8.294 1.00 50.11 H new ATOM 0 HD3 LYS A 18 -7.583 13.442 -9.007 1.00 50.11 H new ATOM 0 HE2 LYS A 18 -8.035 12.487 -11.281 1.00 72.43 H new ATOM 0 HE3 LYS A 18 -8.493 10.969 -10.535 1.00 72.43 H new ATOM 0 HZ1 LYS A 18 -10.425 12.320 -11.032 1.00 4.44 H new ATOM 0 HZ2 LYS A 18 -10.274 12.120 -9.352 1.00 4.44 H new ATOM 0 HZ3 LYS A 18 -9.830 13.591 -10.075 1.00 4.44 H new ATOM 293 N VAL A 19 -3.922 9.873 -7.615 1.00 1.41 N ATOM 294 CA VAL A 19 -3.117 10.306 -6.479 1.00 44.31 C ATOM 295 C VAL A 19 -1.751 9.629 -6.484 1.00 43.32 C ATOM 296 O VAL A 19 -0.755 10.213 -6.055 1.00 5.11 O ATOM 297 CB VAL A 19 -3.822 10.005 -5.144 1.00 20.45 C ATOM 298 CG1 VAL A 19 -5.002 10.942 -4.939 1.00 11.21 C ATOM 299 CG2 VAL A 19 -4.270 8.552 -5.094 1.00 71.35 C ATOM 0 H VAL A 19 -4.587 9.130 -7.401 1.00 1.41 H new ATOM 0 HA VAL A 19 -2.986 11.384 -6.577 1.00 44.31 H new ATOM 0 HB VAL A 19 -3.112 10.171 -4.334 1.00 20.45 H new ATOM 0 HG11 VAL A 19 -5.487 10.714 -3.990 1.00 11.21 H new ATOM 0 HG12 VAL A 19 -4.650 11.973 -4.927 1.00 11.21 H new ATOM 0 HG13 VAL A 19 -5.716 10.811 -5.752 1.00 11.21 H new ATOM 0 HG21 VAL A 19 -4.766 8.357 -4.143 1.00 71.35 H new ATOM 0 HG22 VAL A 19 -4.963 8.357 -5.912 1.00 71.35 H new ATOM 0 HG23 VAL A 19 -3.402 7.900 -5.191 1.00 71.35 H new ATOM 309 N LEU A 20 -1.710 8.395 -6.973 1.00 33.21 N ATOM 310 CA LEU A 20 -0.465 7.637 -7.035 1.00 34.20 C ATOM 311 C LEU A 20 0.628 8.441 -7.731 1.00 11.32 C ATOM 312 O LEU A 20 1.816 8.248 -7.472 1.00 44.25 O ATOM 313 CB LEU A 20 -0.687 6.314 -7.770 1.00 70.30 C ATOM 314 CG LEU A 20 0.541 5.415 -7.919 1.00 32.44 C ATOM 315 CD1 LEU A 20 0.574 4.370 -6.814 1.00 23.10 C ATOM 316 CD2 LEU A 20 0.551 4.748 -9.286 1.00 61.34 C ATOM 0 H LEU A 20 -2.525 7.898 -7.333 1.00 33.21 H new ATOM 0 HA LEU A 20 -0.143 7.429 -6.014 1.00 34.20 H new ATOM 0 HB2 LEU A 20 -1.460 5.754 -7.244 1.00 70.30 H new ATOM 0 HB3 LEU A 20 -1.074 6.535 -8.765 1.00 70.30 H new ATOM 0 HG LEU A 20 1.434 6.034 -7.833 1.00 32.44 H new ATOM 0 HD11 LEU A 20 1.455 3.739 -6.936 1.00 23.10 H new ATOM 0 HD12 LEU A 20 0.615 4.867 -5.845 1.00 23.10 H new ATOM 0 HD13 LEU A 20 -0.324 3.754 -6.869 1.00 23.10 H new ATOM 0 HD21 LEU A 20 1.432 4.112 -9.374 1.00 61.34 H new ATOM 0 HD22 LEU A 20 -0.347 4.142 -9.402 1.00 61.34 H new ATOM 0 HD23 LEU A 20 0.576 5.512 -10.063 1.00 61.34 H new ATOM 328 N THR A 21 0.218 9.347 -8.614 1.00 62.51 N ATOM 329 CA THR A 21 1.162 10.181 -9.346 1.00 51.45 C ATOM 330 C THR A 21 1.997 11.031 -8.396 1.00 23.14 C ATOM 331 O THR A 21 3.124 11.412 -8.714 1.00 3.33 O ATOM 332 CB THR A 21 0.438 11.107 -10.342 1.00 53.21 C ATOM 333 OG1 THR A 21 -0.553 10.369 -11.066 1.00 64.23 O ATOM 334 CG2 THR A 21 1.425 11.732 -11.316 1.00 70.14 C ATOM 0 H THR A 21 -0.762 9.521 -8.839 1.00 62.51 H new ATOM 0 HA THR A 21 1.817 9.507 -9.897 1.00 51.45 H new ATOM 0 HB THR A 21 -0.045 11.905 -9.777 1.00 53.21 H new ATOM 0 HG1 THR A 21 -1.424 10.477 -10.631 1.00 64.23 H new ATOM 0 HG21 THR A 21 0.890 12.381 -12.009 1.00 70.14 H new ATOM 0 HG22 THR A 21 2.160 12.317 -10.764 1.00 70.14 H new ATOM 0 HG23 THR A 21 1.933 10.946 -11.874 1.00 70.14 H new ATOM 342 N THR A 22 1.439 11.325 -7.226 1.00 34.45 N ATOM 343 CA THR A 22 2.132 12.130 -6.228 1.00 61.40 C ATOM 344 C THR A 22 3.337 11.387 -5.663 1.00 64.32 C ATOM 345 O THR A 22 4.212 11.986 -5.039 1.00 40.34 O ATOM 346 CB THR A 22 1.194 12.519 -5.070 1.00 4.23 C ATOM 347 OG1 THR A 22 -0.013 13.088 -5.587 1.00 52.44 O ATOM 348 CG2 THR A 22 1.870 13.513 -4.137 1.00 64.11 C ATOM 0 H THR A 22 0.508 11.017 -6.946 1.00 34.45 H new ATOM 0 HA THR A 22 2.470 13.036 -6.732 1.00 61.40 H new ATOM 0 HB THR A 22 0.957 11.617 -4.505 1.00 4.23 H new ATOM 0 HG1 THR A 22 -0.622 12.371 -5.861 1.00 52.44 H new ATOM 0 HG21 THR A 22 1.189 13.773 -3.327 1.00 64.11 H new ATOM 0 HG22 THR A 22 2.773 13.066 -3.722 1.00 64.11 H new ATOM 0 HG23 THR A 22 2.133 14.413 -4.693 1.00 64.11 H new ATOM 356 N GLY A 23 3.378 10.077 -5.887 1.00 35.54 N ATOM 357 CA GLY A 23 4.481 9.273 -5.393 1.00 50.33 C ATOM 358 C GLY A 23 5.260 8.609 -6.511 1.00 75.23 C ATOM 359 O GLY A 23 6.480 8.468 -6.429 1.00 65.13 O ATOM 0 H GLY A 23 2.667 9.558 -6.402 1.00 35.54 H new ATOM 0 HA2 GLY A 23 5.153 9.903 -4.810 1.00 50.33 H new ATOM 0 HA3 GLY A 23 4.096 8.508 -4.719 1.00 50.33 H new ATOM 363 N LEU A 24 4.553 8.198 -7.559 1.00 22.55 N ATOM 364 CA LEU A 24 5.186 7.542 -8.698 1.00 55.11 C ATOM 365 C LEU A 24 5.966 8.546 -9.540 1.00 1.52 C ATOM 366 O LEU A 24 6.685 9.392 -9.007 1.00 53.24 O ATOM 367 CB LEU A 24 4.131 6.847 -9.561 1.00 62.41 C ATOM 368 CG LEU A 24 4.330 5.347 -9.786 1.00 3.33 C ATOM 369 CD1 LEU A 24 5.676 5.080 -10.442 1.00 72.12 C ATOM 370 CD2 LEU A 24 4.217 4.591 -8.470 1.00 1.10 C ATOM 0 H LEU A 24 3.542 8.307 -7.643 1.00 22.55 H new ATOM 0 HA LEU A 24 5.884 6.797 -8.316 1.00 55.11 H new ATOM 0 HB2 LEU A 24 3.155 6.999 -9.099 1.00 62.41 H new ATOM 0 HB3 LEU A 24 4.104 7.339 -10.533 1.00 62.41 H new ATOM 0 HG LEU A 24 3.546 4.992 -10.455 1.00 3.33 H new ATOM 0 HD11 LEU A 24 5.800 4.008 -10.594 1.00 72.12 H new ATOM 0 HD12 LEU A 24 5.720 5.591 -11.404 1.00 72.12 H new ATOM 0 HD13 LEU A 24 6.474 5.450 -9.798 1.00 72.12 H new ATOM 0 HD21 LEU A 24 4.361 3.526 -8.649 1.00 1.10 H new ATOM 0 HD22 LEU A 24 4.979 4.949 -7.778 1.00 1.10 H new ATOM 0 HD23 LEU A 24 3.229 4.756 -8.039 1.00 1.10 H new