USER MOD reduce.3.24.130724 H: found=0, std=0, add=165, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 166 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 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 8 N PHE A 2 0.939 -0.839 -1.190 1.00 73.41 N ATOM 9 CA PHE A 2 0.519 -1.945 -2.043 1.00 34.55 C ATOM 10 C PHE A 2 1.185 -1.860 -3.412 1.00 42.04 C ATOM 11 O PHE A 2 1.118 -2.798 -4.208 1.00 2.44 O ATOM 12 CB PHE A 2 -1.003 -1.944 -2.202 1.00 71.54 C ATOM 13 CG PHE A 2 -1.696 -2.969 -1.350 1.00 11.43 C ATOM 14 CD1 PHE A 2 -1.869 -2.756 0.009 1.00 64.24 C ATOM 15 CD2 PHE A 2 -2.176 -4.143 -1.907 1.00 25.25 C ATOM 16 CE1 PHE A 2 -2.505 -3.697 0.795 1.00 32.34 C ATOM 17 CE2 PHE A 2 -2.813 -5.088 -1.125 1.00 14.13 C ATOM 18 CZ PHE A 2 -2.979 -4.864 0.228 1.00 53.00 C ATOM 0 HA PHE A 2 0.827 -2.876 -1.567 1.00 34.55 H new ATOM 0 HB2 PHE A 2 -1.386 -0.955 -1.950 1.00 71.54 H new ATOM 0 HB3 PHE A 2 -1.251 -2.125 -3.248 1.00 71.54 H new ATOM 0 HD1 PHE A 2 -1.503 -1.845 0.458 1.00 64.24 H new ATOM 0 HD2 PHE A 2 -2.051 -4.322 -2.965 1.00 25.25 H new ATOM 0 HE1 PHE A 2 -2.632 -3.520 1.853 1.00 32.34 H new ATOM 0 HE2 PHE A 2 -3.180 -6.000 -1.571 1.00 14.13 H new ATOM 0 HZ PHE A 2 -3.478 -5.600 0.841 1.00 53.00 H new ATOM 28 N PHE A 3 1.828 -0.728 -3.681 1.00 61.43 N ATOM 29 CA PHE A 3 2.506 -0.518 -4.955 1.00 70.53 C ATOM 30 C PHE A 3 4.021 -0.581 -4.782 1.00 53.10 C ATOM 31 O PHE A 3 4.762 -0.724 -5.754 1.00 31.11 O ATOM 32 CB PHE A 3 2.105 0.831 -5.554 1.00 40.32 C ATOM 33 CG PHE A 3 2.478 0.979 -7.002 1.00 10.34 C ATOM 34 CD1 PHE A 3 1.874 0.194 -7.970 1.00 71.11 C ATOM 35 CD2 PHE A 3 3.432 1.904 -7.394 1.00 1.33 C ATOM 36 CE1 PHE A 3 2.216 0.328 -9.302 1.00 71.45 C ATOM 37 CE2 PHE A 3 3.778 2.043 -8.725 1.00 31.12 C ATOM 38 CZ PHE A 3 3.168 1.254 -9.680 1.00 41.15 C ATOM 0 H PHE A 3 1.894 0.058 -3.034 1.00 61.43 H new ATOM 0 HA PHE A 3 2.203 -1.314 -5.635 1.00 70.53 H new ATOM 0 HB2 PHE A 3 1.028 0.960 -5.450 1.00 40.32 H new ATOM 0 HB3 PHE A 3 2.579 1.629 -4.982 1.00 40.32 H new ATOM 0 HD1 PHE A 3 1.128 -0.531 -7.681 1.00 71.11 H new ATOM 0 HD2 PHE A 3 3.911 2.524 -6.651 1.00 1.33 H new ATOM 0 HE1 PHE A 3 1.739 -0.291 -10.047 1.00 71.45 H new ATOM 0 HE2 PHE A 3 4.524 2.767 -9.017 1.00 31.12 H new ATOM 0 HZ PHE A 3 3.435 1.361 -10.721 1.00 41.15 H new ATOM 48 N ALA A 4 4.473 -0.472 -3.537 1.00 51.31 N ATOM 49 CA ALA A 4 5.898 -0.517 -3.235 1.00 62.13 C ATOM 50 C ALA A 4 6.221 -1.660 -2.278 1.00 54.33 C ATOM 51 O ALA A 4 7.297 -1.697 -1.680 1.00 73.20 O ATOM 52 CB ALA A 4 6.356 0.810 -2.649 1.00 0.20 C ATOM 0 H ALA A 4 3.873 -0.352 -2.721 1.00 51.31 H new ATOM 0 HA ALA A 4 6.436 -0.695 -4.166 1.00 62.13 H new ATOM 0 HB1 ALA A 4 7.422 0.762 -2.428 1.00 0.20 H new ATOM 0 HB2 ALA A 4 6.170 1.608 -3.367 1.00 0.20 H new ATOM 0 HB3 ALA A 4 5.804 1.012 -1.731 1.00 0.20 H new ATOM 58 N LEU A 5 5.282 -2.589 -2.137 1.00 64.53 N ATOM 59 CA LEU A 5 5.467 -3.734 -1.252 1.00 15.04 C ATOM 60 C LEU A 5 6.307 -4.814 -1.925 1.00 61.00 C ATOM 61 O LEU A 5 6.785 -5.741 -1.270 1.00 52.10 O ATOM 62 CB LEU A 5 4.110 -4.309 -0.841 1.00 20.51 C ATOM 63 CG LEU A 5 4.135 -5.703 -0.212 1.00 12.12 C ATOM 64 CD1 LEU A 5 3.015 -5.849 0.807 1.00 41.40 C ATOM 65 CD2 LEU A 5 4.024 -6.775 -1.286 1.00 33.10 C ATOM 0 H LEU A 5 4.386 -2.572 -2.624 1.00 64.53 H new ATOM 0 HA LEU A 5 5.995 -3.392 -0.362 1.00 15.04 H new ATOM 0 HB2 LEU A 5 3.645 -3.621 -0.134 1.00 20.51 H new ATOM 0 HB3 LEU A 5 3.469 -4.341 -1.722 1.00 20.51 H new ATOM 0 HG LEU A 5 5.087 -5.831 0.304 1.00 12.12 H new ATOM 0 HD11 LEU A 5 3.049 -6.847 1.244 1.00 41.40 H new ATOM 0 HD12 LEU A 5 3.139 -5.104 1.593 1.00 41.40 H new ATOM 0 HD13 LEU A 5 2.054 -5.701 0.315 1.00 41.40 H new ATOM 0 HD21 LEU A 5 4.043 -7.760 -0.820 1.00 33.10 H new ATOM 0 HD22 LEU A 5 3.088 -6.649 -1.830 1.00 33.10 H new ATOM 0 HD23 LEU A 5 4.861 -6.684 -1.978 1.00 33.10 H new ATOM 77 N ILE A 6 6.485 -4.687 -3.236 1.00 1.54 N ATOM 78 CA ILE A 6 7.271 -5.650 -3.997 1.00 10.25 C ATOM 79 C ILE A 6 8.724 -5.661 -3.535 1.00 2.03 C ATOM 80 O ILE A 6 9.286 -6.703 -3.196 1.00 10.10 O ATOM 81 CB ILE A 6 7.226 -5.346 -5.506 1.00 20.13 C ATOM 82 CG1 ILE A 6 6.024 -6.038 -6.152 1.00 20.22 C ATOM 83 CG2 ILE A 6 8.520 -5.787 -6.173 1.00 71.15 C ATOM 84 CD1 ILE A 6 4.760 -5.951 -5.325 1.00 42.31 C ATOM 0 H ILE A 6 6.095 -3.926 -3.793 1.00 1.54 H new ATOM 0 HA ILE A 6 6.828 -6.630 -3.819 1.00 10.25 H new ATOM 0 HB ILE A 6 7.118 -4.270 -5.642 1.00 20.13 H new ATOM 0 HG12 ILE A 6 5.840 -5.592 -7.129 1.00 20.22 H new ATOM 0 HG13 ILE A 6 6.267 -7.087 -6.321 1.00 20.22 H new ATOM 0 HG21 ILE A 6 8.473 -5.566 -7.239 1.00 71.15 H new ATOM 0 HG22 ILE A 6 9.359 -5.253 -5.728 1.00 71.15 H new ATOM 0 HG23 ILE A 6 8.656 -6.859 -6.031 1.00 71.15 H new ATOM 0 HD11 ILE A 6 3.950 -6.463 -5.844 1.00 42.31 H new ATOM 0 HD12 ILE A 6 4.926 -6.423 -4.357 1.00 42.31 H new ATOM 0 HD13 ILE A 6 4.493 -4.905 -5.178 1.00 42.31 H new ATOM 96 N PRO A 7 9.349 -4.474 -3.518 1.00 71.11 N ATOM 97 CA PRO A 7 10.745 -4.320 -3.097 1.00 74.02 C ATOM 98 C PRO A 7 10.927 -4.547 -1.600 1.00 61.24 C ATOM 99 O PRO A 7 12.010 -4.917 -1.145 1.00 52.33 O ATOM 100 CB PRO A 7 11.066 -2.868 -3.461 1.00 25.42 C ATOM 101 CG PRO A 7 9.749 -2.174 -3.450 1.00 15.11 C ATOM 102 CD PRO A 7 8.741 -3.191 -3.909 1.00 34.24 C ATOM 0 HA PRO A 7 11.399 -5.049 -3.576 1.00 74.02 H new ATOM 0 HB2 PRO A 7 11.754 -2.423 -2.742 1.00 25.42 H new ATOM 0 HB3 PRO A 7 11.540 -2.801 -4.440 1.00 25.42 H new ATOM 0 HG2 PRO A 7 9.508 -1.809 -2.451 1.00 15.11 H new ATOM 0 HG3 PRO A 7 9.759 -1.308 -4.112 1.00 15.11 H new ATOM 0 HD2 PRO A 7 7.773 -3.042 -3.430 1.00 34.24 H new ATOM 0 HD3 PRO A 7 8.576 -3.136 -4.985 1.00 34.24 H new ATOM 110 N LYS A 8 9.861 -4.325 -0.839 1.00 4.53 N ATOM 111 CA LYS A 8 9.903 -4.506 0.607 1.00 35.54 C ATOM 112 C LYS A 8 9.646 -5.963 0.980 1.00 24.30 C ATOM 113 O LYS A 8 10.042 -6.417 2.054 1.00 31.51 O ATOM 114 CB LYS A 8 8.867 -3.606 1.285 1.00 21.11 C ATOM 115 CG LYS A 8 8.161 -4.266 2.457 1.00 61.02 C ATOM 116 CD LYS A 8 7.155 -3.328 3.102 1.00 50.31 C ATOM 117 CE LYS A 8 5.833 -4.029 3.373 1.00 71.10 C ATOM 118 NZ LYS A 8 5.805 -4.658 4.723 1.00 62.15 N ATOM 0 H LYS A 8 8.957 -4.019 -1.200 1.00 4.53 H new ATOM 0 HA LYS A 8 10.899 -4.229 0.954 1.00 35.54 H new ATOM 0 HB2 LYS A 8 9.359 -2.698 1.633 1.00 21.11 H new ATOM 0 HB3 LYS A 8 8.123 -3.303 0.548 1.00 21.11 H new ATOM 0 HG2 LYS A 8 7.652 -5.168 2.116 1.00 61.02 H new ATOM 0 HG3 LYS A 8 8.897 -4.577 3.198 1.00 61.02 H new ATOM 0 HD2 LYS A 8 7.562 -2.943 4.037 1.00 50.31 H new ATOM 0 HD3 LYS A 8 6.986 -2.470 2.451 1.00 50.31 H new ATOM 0 HE2 LYS A 8 5.017 -3.311 3.290 1.00 71.10 H new ATOM 0 HE3 LYS A 8 5.664 -4.792 2.613 1.00 71.10 H new ATOM 0 HZ1 LYS A 8 4.888 -5.125 4.869 1.00 62.15 H new ATOM 0 HZ2 LYS A 8 6.567 -5.362 4.794 1.00 62.15 H new ATOM 0 HZ3 LYS A 8 5.941 -3.926 5.450 1.00 62.15 H new ATOM 132 N ILE A 9 8.984 -6.690 0.086 1.00 25.22 N ATOM 133 CA ILE A 9 8.679 -8.096 0.321 1.00 12.11 C ATOM 134 C ILE A 9 9.953 -8.910 0.519 1.00 51.01 C ATOM 135 O ILE A 9 9.990 -9.836 1.330 1.00 3.30 O ATOM 136 CB ILE A 9 7.873 -8.699 -0.845 1.00 23.22 C ATOM 137 CG1 ILE A 9 6.727 -9.560 -0.310 1.00 0.02 C ATOM 138 CG2 ILE A 9 8.782 -9.520 -1.748 1.00 2.42 C ATOM 139 CD1 ILE A 9 7.187 -10.857 0.318 1.00 44.00 C ATOM 0 H ILE A 9 8.649 -6.329 -0.807 1.00 25.22 H new ATOM 0 HA ILE A 9 8.078 -8.141 1.229 1.00 12.11 H new ATOM 0 HB ILE A 9 7.448 -7.885 -1.433 1.00 23.22 H new ATOM 0 HG12 ILE A 9 6.167 -8.987 0.429 1.00 0.02 H new ATOM 0 HG13 ILE A 9 6.040 -9.785 -1.126 1.00 0.02 H new ATOM 0 HG21 ILE A 9 8.198 -9.940 -2.567 1.00 2.42 H new ATOM 0 HG22 ILE A 9 9.567 -8.881 -2.152 1.00 2.42 H new ATOM 0 HG23 ILE A 9 9.233 -10.328 -1.172 1.00 2.42 H new ATOM 0 HD11 ILE A 9 6.322 -11.415 0.675 1.00 44.00 H new ATOM 0 HD12 ILE A 9 7.721 -11.451 -0.424 1.00 44.00 H new ATOM 0 HD13 ILE A 9 7.850 -10.641 1.156 1.00 44.00 H new ATOM 151 N ILE A 10 10.995 -8.558 -0.226 1.00 42.42 N ATOM 152 CA ILE A 10 12.272 -9.254 -0.130 1.00 42.23 C ATOM 153 C ILE A 10 13.219 -8.537 0.827 1.00 54.13 C ATOM 154 O ILE A 10 14.161 -9.134 1.347 1.00 11.22 O ATOM 155 CB ILE A 10 12.950 -9.378 -1.508 1.00 22.44 C ATOM 156 CG1 ILE A 10 12.237 -10.432 -2.358 1.00 3.12 C ATOM 157 CG2 ILE A 10 14.422 -9.729 -1.344 1.00 35.02 C ATOM 158 CD1 ILE A 10 11.992 -11.733 -1.627 1.00 22.41 C ATOM 0 H ILE A 10 10.980 -7.795 -0.903 1.00 42.42 H new ATOM 0 HA ILE A 10 12.059 -10.252 0.253 1.00 42.23 H new ATOM 0 HB ILE A 10 12.880 -8.418 -2.019 1.00 22.44 H new ATOM 0 HG12 ILE A 10 11.282 -10.029 -2.696 1.00 3.12 H new ATOM 0 HG13 ILE A 10 12.832 -10.632 -3.249 1.00 3.12 H new ATOM 0 HG21 ILE A 10 14.888 -9.813 -2.326 1.00 35.02 H new ATOM 0 HG22 ILE A 10 14.921 -8.947 -0.772 1.00 35.02 H new ATOM 0 HG23 ILE A 10 14.513 -10.679 -0.817 1.00 35.02 H new ATOM 0 HD11 ILE A 10 11.483 -12.433 -2.290 1.00 22.41 H new ATOM 0 HD12 ILE A 10 12.945 -12.159 -1.312 1.00 22.41 H new ATOM 0 HD13 ILE A 10 11.371 -11.547 -0.751 1.00 22.41 H new ATOM 170 N SER A 11 12.960 -7.253 1.055 1.00 32.44 N ATOM 171 CA SER A 11 13.790 -6.454 1.949 1.00 53.32 C ATOM 172 C SER A 11 13.955 -7.144 3.299 1.00 3.34 C ATOM 173 O SER A 11 15.017 -7.073 3.919 1.00 35.10 O ATOM 174 CB SER A 11 13.176 -5.066 2.144 1.00 34.21 C ATOM 175 OG SER A 11 13.919 -4.307 3.081 1.00 2.42 O ATOM 0 H SER A 11 12.183 -6.744 0.633 1.00 32.44 H new ATOM 0 HA SER A 11 14.774 -6.348 1.493 1.00 53.32 H new ATOM 0 HB2 SER A 11 13.145 -4.541 1.189 1.00 34.21 H new ATOM 0 HB3 SER A 11 12.146 -5.165 2.487 1.00 34.21 H new ATOM 0 HG SER A 11 13.507 -3.424 3.187 1.00 2.42 H new ATOM 181 N SER A 12 12.897 -7.811 3.750 1.00 44.15 N ATOM 182 CA SER A 12 12.923 -8.511 5.028 1.00 33.13 C ATOM 183 C SER A 12 13.382 -9.955 4.848 1.00 13.01 C ATOM 184 O SER A 12 14.496 -10.329 5.214 1.00 31.43 O ATOM 185 CB SER A 12 11.538 -8.482 5.678 1.00 53.45 C ATOM 186 OG SER A 12 11.460 -7.470 6.667 1.00 54.35 O ATOM 0 H SER A 12 12.011 -7.881 3.249 1.00 44.15 H new ATOM 0 HA SER A 12 13.633 -8.001 5.679 1.00 33.13 H new ATOM 0 HB2 SER A 12 10.779 -8.309 4.916 1.00 53.45 H new ATOM 0 HB3 SER A 12 11.323 -9.452 6.128 1.00 53.45 H new ATOM 0 HG SER A 12 10.565 -7.471 7.066 1.00 54.35 H new ATOM 192 N PRO A 13 12.502 -10.787 4.270 1.00 44.40 N ATOM 193 CA PRO A 13 12.794 -12.203 4.027 1.00 52.51 C ATOM 194 C PRO A 13 13.844 -12.400 2.939 1.00 3.34 C ATOM 195 O PRO A 13 14.420 -11.434 2.435 1.00 34.31 O ATOM 196 CB PRO A 13 11.445 -12.770 3.577 1.00 63.10 C ATOM 197 CG PRO A 13 10.713 -11.603 3.010 1.00 64.14 C ATOM 198 CD PRO A 13 11.156 -10.409 3.808 1.00 1.54 C ATOM 0 HA PRO A 13 13.205 -12.692 4.910 1.00 52.51 H new ATOM 0 HB2 PRO A 13 11.574 -13.556 2.833 1.00 63.10 H new ATOM 0 HB3 PRO A 13 10.902 -13.210 4.413 1.00 63.10 H new ATOM 0 HG2 PRO A 13 10.944 -11.473 1.953 1.00 64.14 H new ATOM 0 HG3 PRO A 13 9.635 -11.745 3.085 1.00 64.14 H new ATOM 0 HD2 PRO A 13 11.179 -9.505 3.199 1.00 1.54 H new ATOM 0 HD3 PRO A 13 10.485 -10.213 4.644 1.00 1.54 H new ATOM 206 N LEU A 14 14.090 -13.655 2.582 1.00 61.24 N ATOM 207 CA LEU A 14 15.072 -13.979 1.552 1.00 31.33 C ATOM 208 C LEU A 14 14.497 -14.970 0.544 1.00 5.44 C ATOM 209 O LEU A 14 15.212 -15.828 0.025 1.00 14.32 O ATOM 210 CB LEU A 14 16.336 -14.558 2.190 1.00 60.31 C ATOM 211 CG LEU A 14 16.126 -15.722 3.160 1.00 42.32 C ATOM 212 CD1 LEU A 14 15.858 -17.010 2.398 1.00 60.22 C ATOM 213 CD2 LEU A 14 17.334 -15.881 4.071 1.00 2.54 C ATOM 0 H LEU A 14 13.624 -14.465 2.990 1.00 61.24 H new ATOM 0 HA LEU A 14 15.327 -13.060 1.025 1.00 31.33 H new ATOM 0 HB2 LEU A 14 17.001 -14.891 1.393 1.00 60.31 H new ATOM 0 HB3 LEU A 14 16.850 -13.757 2.721 1.00 60.31 H new ATOM 0 HG LEU A 14 15.256 -15.502 3.778 1.00 42.32 H new ATOM 0 HD11 LEU A 14 15.711 -17.827 3.105 1.00 60.22 H new ATOM 0 HD12 LEU A 14 14.962 -16.892 1.788 1.00 60.22 H new ATOM 0 HD13 LEU A 14 16.708 -17.236 1.754 1.00 60.22 H new ATOM 0 HD21 LEU A 14 17.167 -16.714 4.754 1.00 2.54 H new ATOM 0 HD22 LEU A 14 18.221 -16.078 3.468 1.00 2.54 H new ATOM 0 HD23 LEU A 14 17.481 -14.965 4.644 1.00 2.54 H new ATOM 225 N PHE A 15 13.203 -14.843 0.270 1.00 23.44 N ATOM 226 CA PHE A 15 12.533 -15.727 -0.677 1.00 13.52 C ATOM 227 C PHE A 15 12.695 -15.216 -2.105 1.00 44.14 C ATOM 228 O PHE A 15 12.082 -15.737 -3.037 1.00 50.12 O ATOM 229 CB PHE A 15 11.047 -15.845 -0.332 1.00 32.43 C ATOM 230 CG PHE A 15 10.139 -15.298 -1.395 1.00 53.24 C ATOM 231 CD1 PHE A 15 9.795 -13.956 -1.408 1.00 12.33 C ATOM 232 CD2 PHE A 15 9.629 -16.125 -2.383 1.00 34.33 C ATOM 233 CE1 PHE A 15 8.960 -13.448 -2.385 1.00 73.43 C ATOM 234 CE2 PHE A 15 8.794 -15.624 -3.363 1.00 55.31 C ATOM 235 CZ PHE A 15 8.458 -14.284 -3.364 1.00 14.13 C ATOM 0 H PHE A 15 12.598 -14.137 0.690 1.00 23.44 H new ATOM 0 HA PHE A 15 12.995 -16.712 -0.607 1.00 13.52 H new ATOM 0 HB2 PHE A 15 10.804 -16.894 -0.163 1.00 32.43 H new ATOM 0 HB3 PHE A 15 10.857 -15.319 0.603 1.00 32.43 H new ATOM 0 HD1 PHE A 15 10.184 -13.298 -0.645 1.00 12.33 H new ATOM 0 HD2 PHE A 15 9.887 -17.174 -2.387 1.00 34.33 H new ATOM 0 HE1 PHE A 15 8.700 -12.400 -2.383 1.00 73.43 H new ATOM 0 HE2 PHE A 15 8.404 -16.279 -4.128 1.00 55.31 H new ATOM 0 HZ PHE A 15 7.804 -13.891 -4.128 1.00 14.13 H new ATOM 245 N LYS A 16 13.526 -14.192 -2.270 1.00 62.14 N ATOM 246 CA LYS A 16 13.772 -13.609 -3.584 1.00 72.42 C ATOM 247 C LYS A 16 13.967 -14.698 -4.634 1.00 72.35 C ATOM 248 O LYS A 16 13.640 -14.511 -5.807 1.00 10.21 O ATOM 249 CB LYS A 16 15.003 -12.702 -3.540 1.00 63.02 C ATOM 250 CG LYS A 16 16.311 -13.441 -3.764 1.00 44.33 C ATOM 251 CD LYS A 16 16.624 -14.382 -2.613 1.00 63.34 C ATOM 252 CE LYS A 16 18.015 -14.132 -2.051 1.00 1.02 C ATOM 253 NZ LYS A 16 18.044 -12.946 -1.150 1.00 71.32 N ATOM 0 H LYS A 16 14.041 -13.748 -1.509 1.00 62.14 H new ATOM 0 HA LYS A 16 12.901 -13.015 -3.859 1.00 72.42 H new ATOM 0 HB2 LYS A 16 14.899 -11.926 -4.298 1.00 63.02 H new ATOM 0 HB3 LYS A 16 15.040 -12.200 -2.573 1.00 63.02 H new ATOM 0 HG2 LYS A 16 16.255 -14.008 -4.693 1.00 44.33 H new ATOM 0 HG3 LYS A 16 17.122 -12.721 -3.878 1.00 44.33 H new ATOM 0 HD2 LYS A 16 15.883 -14.253 -1.824 1.00 63.34 H new ATOM 0 HD3 LYS A 16 16.549 -15.414 -2.955 1.00 63.34 H new ATOM 0 HE2 LYS A 16 18.349 -15.013 -1.503 1.00 1.02 H new ATOM 0 HE3 LYS A 16 18.717 -13.982 -2.871 1.00 1.02 H new ATOM 0 HZ1 LYS A 16 19.009 -12.809 -0.787 1.00 71.32 H new ATOM 0 HZ2 LYS A 16 17.750 -12.101 -1.679 1.00 71.32 H new ATOM 0 HZ3 LYS A 16 17.393 -13.099 -0.353 1.00 71.32 H new ATOM 267 N THR A 17 14.500 -15.838 -4.207 1.00 23.44 N ATOM 268 CA THR A 17 14.738 -16.957 -5.110 1.00 23.23 C ATOM 269 C THR A 17 13.437 -17.444 -5.736 1.00 71.34 C ATOM 270 O THR A 17 13.383 -17.738 -6.932 1.00 10.44 O ATOM 271 CB THR A 17 15.415 -18.133 -4.381 1.00 25.21 C ATOM 272 OG1 THR A 17 16.032 -19.009 -5.331 1.00 40.14 O ATOM 273 CG2 THR A 17 14.405 -18.909 -3.550 1.00 73.21 C ATOM 0 H THR A 17 14.775 -16.011 -3.240 1.00 23.44 H new ATOM 0 HA THR A 17 15.402 -16.594 -5.894 1.00 23.23 H new ATOM 0 HB THR A 17 16.176 -17.728 -3.714 1.00 25.21 H new ATOM 0 HG1 THR A 17 16.461 -19.753 -4.859 1.00 40.14 H new ATOM 0 HG21 THR A 17 14.907 -19.734 -3.045 1.00 73.21 H new ATOM 0 HG22 THR A 17 13.959 -18.247 -2.808 1.00 73.21 H new ATOM 0 HG23 THR A 17 13.624 -19.303 -4.201 1.00 73.21 H new ATOM 281 N LEU A 18 12.389 -17.528 -4.924 1.00 4.12 N ATOM 282 CA LEU A 18 11.086 -17.979 -5.399 1.00 61.13 C ATOM 283 C LEU A 18 10.280 -16.815 -5.965 1.00 50.55 C ATOM 284 O LEU A 18 9.309 -17.015 -6.696 1.00 15.21 O ATOM 285 CB LEU A 18 10.310 -18.647 -4.263 1.00 12.11 C ATOM 286 CG LEU A 18 9.964 -20.123 -4.463 1.00 40.20 C ATOM 287 CD1 LEU A 18 9.993 -20.863 -3.135 1.00 3.23 C ATOM 288 CD2 LEU A 18 8.602 -20.266 -5.126 1.00 34.34 C ATOM 0 H LEU A 18 12.416 -17.289 -3.933 1.00 4.12 H new ATOM 0 HA LEU A 18 11.249 -18.705 -6.195 1.00 61.13 H new ATOM 0 HB2 LEU A 18 10.893 -18.552 -3.347 1.00 12.11 H new ATOM 0 HB3 LEU A 18 9.383 -18.095 -4.109 1.00 12.11 H new ATOM 0 HG LEU A 18 10.713 -20.567 -5.119 1.00 40.20 H new ATOM 0 HD11 LEU A 18 9.744 -21.912 -3.297 1.00 3.23 H new ATOM 0 HD12 LEU A 18 10.989 -20.790 -2.699 1.00 3.23 H new ATOM 0 HD13 LEU A 18 9.266 -20.419 -2.455 1.00 3.23 H new ATOM 0 HD21 LEU A 18 8.372 -21.323 -5.261 1.00 34.34 H new ATOM 0 HD22 LEU A 18 7.841 -19.806 -4.496 1.00 34.34 H new ATOM 0 HD23 LEU A 18 8.616 -19.771 -6.097 1.00 34.34 H new ATOM 300 N LEU A 19 10.690 -15.598 -5.626 1.00 1.52 N ATOM 301 CA LEU A 19 10.008 -14.399 -6.102 1.00 74.41 C ATOM 302 C LEU A 19 9.923 -14.390 -7.625 1.00 41.10 C ATOM 303 O LEU A 19 8.869 -14.112 -8.197 1.00 31.25 O ATOM 304 CB LEU A 19 10.734 -13.146 -5.612 1.00 45.24 C ATOM 305 CG LEU A 19 9.949 -11.837 -5.700 1.00 53.11 C ATOM 306 CD1 LEU A 19 8.562 -12.084 -6.273 1.00 33.44 C ATOM 307 CD2 LEU A 19 9.853 -11.179 -4.331 1.00 61.50 C ATOM 0 H LEU A 19 11.492 -15.415 -5.023 1.00 1.52 H new ATOM 0 HA LEU A 19 8.995 -14.403 -5.700 1.00 74.41 H new ATOM 0 HB2 LEU A 19 11.025 -13.302 -4.573 1.00 45.24 H new ATOM 0 HB3 LEU A 19 11.653 -13.035 -6.188 1.00 45.24 H new ATOM 0 HG LEU A 19 10.481 -11.161 -6.369 1.00 53.11 H new ATOM 0 HD11 LEU A 19 8.018 -11.141 -6.328 1.00 33.44 H new ATOM 0 HD12 LEU A 19 8.652 -12.510 -7.272 1.00 33.44 H new ATOM 0 HD13 LEU A 19 8.021 -12.778 -5.630 1.00 33.44 H new ATOM 0 HD21 LEU A 19 9.291 -10.249 -4.413 1.00 61.50 H new ATOM 0 HD22 LEU A 19 9.344 -11.851 -3.639 1.00 61.50 H new ATOM 0 HD23 LEU A 19 10.855 -10.966 -3.959 1.00 61.50 H new