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 -68:sc= 1.15 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 0.361 -1.392 -1.911 1.00 43.30 N ATOM 9 CA PHE A 2 -0.100 -2.494 -2.746 1.00 73.34 C ATOM 10 C PHE A 2 0.625 -2.500 -4.089 1.00 55.32 C ATOM 11 O PHE A 2 0.573 -3.481 -4.831 1.00 43.11 O ATOM 12 CB PHE A 2 -1.611 -2.395 -2.970 1.00 23.11 C ATOM 13 CG PHE A 2 -2.407 -3.328 -2.103 1.00 15.41 C ATOM 14 CD1 PHE A 2 -2.427 -4.689 -2.362 1.00 4.34 C ATOM 15 CD2 PHE A 2 -3.137 -2.843 -1.029 1.00 63.20 C ATOM 16 CE1 PHE A 2 -3.160 -5.549 -1.566 1.00 4.32 C ATOM 17 CE2 PHE A 2 -3.871 -3.699 -0.229 1.00 53.54 C ATOM 18 CZ PHE A 2 -3.882 -5.053 -0.498 1.00 22.23 C ATOM 0 HA PHE A 2 0.124 -3.427 -2.228 1.00 73.34 H new ATOM 0 HB2 PHE A 2 -1.932 -1.371 -2.779 1.00 23.11 H new ATOM 0 HB3 PHE A 2 -1.830 -2.608 -4.016 1.00 23.11 H new ATOM 0 HD1 PHE A 2 -1.864 -5.082 -3.195 1.00 4.34 H new ATOM 0 HD2 PHE A 2 -3.132 -1.784 -0.815 1.00 63.20 H new ATOM 0 HE1 PHE A 2 -3.168 -6.608 -1.779 1.00 4.32 H new ATOM 0 HE2 PHE A 2 -4.435 -3.309 0.605 1.00 53.54 H new ATOM 0 HZ PHE A 2 -4.454 -5.724 0.126 1.00 22.23 H new ATOM 28 N PHE A 3 1.299 -1.396 -4.395 1.00 70.31 N ATOM 29 CA PHE A 3 2.033 -1.272 -5.649 1.00 24.02 C ATOM 30 C PHE A 3 3.538 -1.360 -5.409 1.00 13.11 C ATOM 31 O PHE A 3 4.317 -1.540 -6.344 1.00 53.44 O ATOM 32 CB PHE A 3 1.692 0.052 -6.336 1.00 34.24 C ATOM 33 CG PHE A 3 2.121 0.109 -7.774 1.00 15.21 C ATOM 34 CD1 PHE A 3 1.392 -0.544 -8.755 1.00 32.24 C ATOM 35 CD2 PHE A 3 3.253 0.816 -8.145 1.00 50.11 C ATOM 36 CE1 PHE A 3 1.784 -0.493 -10.079 1.00 74.12 C ATOM 37 CE2 PHE A 3 3.649 0.871 -9.468 1.00 3.10 C ATOM 38 CZ PHE A 3 2.914 0.215 -10.436 1.00 65.30 C ATOM 0 H PHE A 3 1.352 -0.575 -3.792 1.00 70.31 H new ATOM 0 HA PHE A 3 1.737 -2.097 -6.297 1.00 24.02 H new ATOM 0 HB2 PHE A 3 0.616 0.215 -6.280 1.00 34.24 H new ATOM 0 HB3 PHE A 3 2.167 0.868 -5.791 1.00 34.24 H new ATOM 0 HD1 PHE A 3 0.507 -1.099 -8.481 1.00 32.24 H new ATOM 0 HD2 PHE A 3 3.832 1.330 -7.392 1.00 50.11 H new ATOM 0 HE1 PHE A 3 1.207 -1.007 -10.834 1.00 74.12 H new ATOM 0 HE2 PHE A 3 4.533 1.427 -9.745 1.00 3.10 H new ATOM 0 HZ PHE A 3 3.223 0.256 -11.470 1.00 65.30 H new ATOM 48 N ALA A 4 3.938 -1.231 -4.148 1.00 63.22 N ATOM 49 CA ALA A 4 5.348 -1.297 -3.784 1.00 62.31 C ATOM 50 C ALA A 4 5.611 -2.442 -2.811 1.00 52.22 C ATOM 51 O ALA A 4 6.647 -2.479 -2.146 1.00 71.51 O ATOM 52 CB ALA A 4 5.800 0.025 -3.181 1.00 62.44 C ATOM 0 H ALA A 4 3.306 -1.080 -3.362 1.00 63.22 H new ATOM 0 HA ALA A 4 5.923 -1.486 -4.690 1.00 62.31 H new ATOM 0 HB1 ALA A 4 6.855 -0.039 -2.914 1.00 62.44 H new ATOM 0 HB2 ALA A 4 5.657 0.824 -3.908 1.00 62.44 H new ATOM 0 HB3 ALA A 4 5.212 0.238 -2.288 1.00 62.44 H new ATOM 58 N LEU A 5 4.667 -3.373 -2.732 1.00 72.01 N ATOM 59 CA LEU A 5 4.796 -4.519 -1.839 1.00 71.42 C ATOM 60 C LEU A 5 5.723 -5.573 -2.436 1.00 45.12 C ATOM 61 O LEU A 5 6.191 -6.471 -1.735 1.00 41.14 O ATOM 62 CB LEU A 5 3.422 -5.132 -1.561 1.00 51.33 C ATOM 63 CG LEU A 5 3.391 -6.281 -0.553 1.00 53.01 C ATOM 64 CD1 LEU A 5 3.715 -7.600 -1.237 1.00 44.10 C ATOM 65 CD2 LEU A 5 4.362 -6.016 0.588 1.00 64.23 C ATOM 0 H LEU A 5 3.804 -3.357 -3.275 1.00 72.01 H new ATOM 0 HA LEU A 5 5.228 -4.170 -0.901 1.00 71.42 H new ATOM 0 HB2 LEU A 5 2.760 -4.343 -1.203 1.00 51.33 H new ATOM 0 HB3 LEU A 5 3.009 -5.491 -2.504 1.00 51.33 H new ATOM 0 HG LEU A 5 2.385 -6.348 -0.138 1.00 53.01 H new ATOM 0 HD11 LEU A 5 3.688 -8.406 -0.504 1.00 44.10 H new ATOM 0 HD12 LEU A 5 2.980 -7.795 -2.018 1.00 44.10 H new ATOM 0 HD13 LEU A 5 4.709 -7.545 -1.680 1.00 44.10 H new ATOM 0 HD21 LEU A 5 4.326 -6.844 1.296 1.00 64.23 H new ATOM 0 HD22 LEU A 5 5.373 -5.921 0.191 1.00 64.23 H new ATOM 0 HD23 LEU A 5 4.083 -5.093 1.096 1.00 64.23 H new ATOM 77 N ILE A 6 5.987 -5.455 -3.733 1.00 74.32 N ATOM 78 CA ILE A 6 6.861 -6.396 -4.423 1.00 40.51 C ATOM 79 C ILE A 6 8.295 -6.286 -3.916 1.00 41.14 C ATOM 80 O ILE A 6 8.911 -7.269 -3.505 1.00 65.34 O ATOM 81 CB ILE A 6 6.847 -6.164 -5.946 1.00 4.24 C ATOM 82 CG1 ILE A 6 5.718 -6.966 -6.595 1.00 51.14 C ATOM 83 CG2 ILE A 6 8.190 -6.544 -6.551 1.00 44.42 C ATOM 84 CD1 ILE A 6 4.433 -6.956 -5.797 1.00 41.12 C ATOM 0 H ILE A 6 5.608 -4.717 -4.327 1.00 74.32 H new ATOM 0 HA ILE A 6 6.479 -7.395 -4.213 1.00 40.51 H new ATOM 0 HB ILE A 6 6.671 -5.105 -6.137 1.00 4.24 H new ATOM 0 HG12 ILE A 6 5.522 -6.563 -7.589 1.00 51.14 H new ATOM 0 HG13 ILE A 6 6.046 -7.997 -6.728 1.00 51.14 H new ATOM 0 HG21 ILE A 6 8.165 -6.375 -7.627 1.00 44.42 H new ATOM 0 HG22 ILE A 6 8.975 -5.933 -6.106 1.00 44.42 H new ATOM 0 HG23 ILE A 6 8.393 -7.597 -6.354 1.00 44.42 H new ATOM 0 HD11 ILE A 6 3.677 -7.544 -6.317 1.00 41.12 H new ATOM 0 HD12 ILE A 6 4.613 -7.386 -4.812 1.00 41.12 H new ATOM 0 HD13 ILE A 6 4.081 -5.930 -5.686 1.00 41.12 H new ATOM 96 N PRO A 7 8.840 -5.061 -3.944 1.00 2.34 N ATOM 97 CA PRO A 7 10.208 -4.792 -3.488 1.00 75.32 C ATOM 98 C PRO A 7 10.353 -4.930 -1.977 1.00 34.24 C ATOM 99 O PRO A 7 11.441 -5.203 -1.469 1.00 34.30 O ATOM 100 CB PRO A 7 10.447 -3.343 -3.918 1.00 54.14 C ATOM 101 CG PRO A 7 9.087 -2.738 -3.985 1.00 74.45 C ATOM 102 CD PRO A 7 8.164 -3.843 -4.421 1.00 14.15 C ATOM 0 HA PRO A 7 10.924 -5.499 -3.908 1.00 75.32 H new ATOM 0 HB2 PRO A 7 11.079 -2.817 -3.203 1.00 54.14 H new ATOM 0 HB3 PRO A 7 10.950 -3.295 -4.884 1.00 54.14 H new ATOM 0 HG2 PRO A 7 8.789 -2.340 -3.015 1.00 74.45 H new ATOM 0 HG3 PRO A 7 9.063 -1.908 -4.691 1.00 74.45 H new ATOM 0 HD2 PRO A 7 7.173 -3.735 -3.981 1.00 14.15 H new ATOM 0 HD3 PRO A 7 8.033 -3.854 -5.503 1.00 14.15 H new ATOM 110 N LYS A 8 9.249 -4.740 -1.261 1.00 42.12 N ATOM 111 CA LYS A 8 9.252 -4.845 0.193 1.00 2.41 C ATOM 112 C LYS A 8 9.082 -6.295 0.635 1.00 53.44 C ATOM 113 O LYS A 8 9.441 -6.658 1.755 1.00 73.20 O ATOM 114 CB LYS A 8 8.136 -3.984 0.789 1.00 34.22 C ATOM 115 CG LYS A 8 7.495 -4.591 2.026 1.00 51.54 C ATOM 116 CD LYS A 8 6.507 -3.632 2.669 1.00 50.32 C ATOM 117 CE LYS A 8 7.219 -2.483 3.367 1.00 70.11 C ATOM 118 NZ LYS A 8 6.301 -1.723 4.260 1.00 44.42 N ATOM 0 H LYS A 8 8.341 -4.512 -1.665 1.00 42.12 H new ATOM 0 HA LYS A 8 10.214 -4.484 0.556 1.00 2.41 H new ATOM 0 HB2 LYS A 8 8.541 -3.004 1.043 1.00 34.22 H new ATOM 0 HB3 LYS A 8 7.368 -3.825 0.032 1.00 34.22 H new ATOM 0 HG2 LYS A 8 6.984 -5.515 1.756 1.00 51.54 H new ATOM 0 HG3 LYS A 8 8.269 -4.854 2.746 1.00 51.54 H new ATOM 0 HD2 LYS A 8 5.835 -3.236 1.908 1.00 50.32 H new ATOM 0 HD3 LYS A 8 5.891 -4.171 3.389 1.00 50.32 H new ATOM 0 HE2 LYS A 8 8.053 -2.873 3.951 1.00 70.11 H new ATOM 0 HE3 LYS A 8 7.640 -1.809 2.621 1.00 70.11 H new ATOM 0 HZ1 LYS A 8 6.824 -0.949 4.717 1.00 44.42 H new ATOM 0 HZ2 LYS A 8 5.519 -1.329 3.699 1.00 44.42 H new ATOM 0 HZ3 LYS A 8 5.919 -2.360 4.988 1.00 44.42 H new ATOM 132 N ILE A 9 8.534 -7.118 -0.253 1.00 13.13 N ATOM 133 CA ILE A 9 8.319 -8.528 0.046 1.00 72.44 C ATOM 134 C ILE A 9 9.637 -9.233 0.350 1.00 15.21 C ATOM 135 O ILE A 9 9.696 -10.117 1.205 1.00 20.10 O ATOM 136 CB ILE A 9 7.621 -9.251 -1.122 1.00 44.12 C ATOM 137 CG1 ILE A 9 6.557 -10.214 -0.592 1.00 51.40 C ATOM 138 CG2 ILE A 9 8.642 -9.996 -1.970 1.00 1.45 C ATOM 139 CD1 ILE A 9 7.129 -11.379 0.184 1.00 61.43 C ATOM 0 H ILE A 9 8.231 -6.833 -1.184 1.00 13.13 H new ATOM 0 HA ILE A 9 7.676 -8.570 0.925 1.00 72.44 H new ATOM 0 HB ILE A 9 7.130 -8.507 -1.749 1.00 44.12 H new ATOM 0 HG12 ILE A 9 5.868 -9.664 0.049 1.00 51.40 H new ATOM 0 HG13 ILE A 9 5.975 -10.597 -1.430 1.00 51.40 H new ATOM 0 HG21 ILE A 9 8.134 -10.502 -2.791 1.00 1.45 H new ATOM 0 HG22 ILE A 9 9.366 -9.288 -2.373 1.00 1.45 H new ATOM 0 HG23 ILE A 9 9.158 -10.733 -1.354 1.00 1.45 H new ATOM 0 HD11 ILE A 9 6.318 -12.020 0.529 1.00 61.43 H new ATOM 0 HD12 ILE A 9 7.796 -11.953 -0.460 1.00 61.43 H new ATOM 0 HD13 ILE A 9 7.687 -11.005 1.043 1.00 61.43 H new ATOM 151 N ILE A 10 10.691 -8.834 -0.353 1.00 53.24 N ATOM 152 CA ILE A 10 12.008 -9.425 -0.156 1.00 44.10 C ATOM 153 C ILE A 10 12.837 -8.605 0.827 1.00 31.23 C ATOM 154 O ILE A 10 13.795 -9.106 1.416 1.00 11.01 O ATOM 155 CB ILE A 10 12.778 -9.542 -1.485 1.00 74.21 C ATOM 156 CG1 ILE A 10 11.991 -10.396 -2.481 1.00 73.24 C ATOM 157 CG2 ILE A 10 14.159 -10.134 -1.247 1.00 51.12 C ATOM 158 CD1 ILE A 10 11.570 -11.739 -1.926 1.00 14.31 C ATOM 0 H ILE A 10 10.658 -8.104 -1.064 1.00 53.24 H new ATOM 0 HA ILE A 10 11.847 -10.423 0.251 1.00 44.10 H new ATOM 0 HB ILE A 10 12.900 -8.544 -1.907 1.00 74.21 H new ATOM 0 HG12 ILE A 10 11.103 -9.847 -2.795 1.00 73.24 H new ATOM 0 HG13 ILE A 10 12.599 -10.555 -3.371 1.00 73.24 H new ATOM 0 HG21 ILE A 10 14.691 -10.210 -2.196 1.00 51.12 H new ATOM 0 HG22 ILE A 10 14.719 -9.491 -0.568 1.00 51.12 H new ATOM 0 HG23 ILE A 10 14.059 -11.126 -0.807 1.00 51.12 H new ATOM 0 HD11 ILE A 10 11.017 -12.290 -2.687 1.00 14.31 H new ATOM 0 HD12 ILE A 10 12.455 -12.307 -1.638 1.00 14.31 H new ATOM 0 HD13 ILE A 10 10.935 -11.589 -1.053 1.00 14.31 H new ATOM 170 N SER A 11 12.460 -7.342 1.001 1.00 21.54 N ATOM 171 CA SER A 11 13.169 -6.452 1.912 1.00 4.34 C ATOM 172 C SER A 11 13.336 -7.098 3.284 1.00 23.31 C ATOM 173 O SER A 11 14.372 -6.947 3.932 1.00 60.11 O ATOM 174 CB SER A 11 12.420 -5.125 2.049 1.00 33.21 C ATOM 175 OG SER A 11 11.293 -5.261 2.897 1.00 33.34 O ATOM 0 H SER A 11 11.668 -6.913 0.523 1.00 21.54 H new ATOM 0 HA SER A 11 14.159 -6.262 1.496 1.00 4.34 H new ATOM 0 HB2 SER A 11 13.091 -4.365 2.449 1.00 33.21 H new ATOM 0 HB3 SER A 11 12.100 -4.781 1.065 1.00 33.21 H new ATOM 0 HG SER A 11 10.624 -5.832 2.464 1.00 33.34 H new ATOM 181 N SER A 12 12.309 -7.820 3.720 1.00 14.54 N ATOM 182 CA SER A 12 12.338 -8.487 5.017 1.00 45.33 C ATOM 183 C SER A 12 12.937 -9.885 4.895 1.00 45.54 C ATOM 184 O SER A 12 14.052 -10.152 5.345 1.00 51.34 O ATOM 185 CB SER A 12 10.928 -8.573 5.602 1.00 74.50 C ATOM 186 OG SER A 12 10.722 -7.576 6.587 1.00 21.15 O ATOM 0 H SER A 12 11.446 -7.958 3.194 1.00 14.54 H new ATOM 0 HA SER A 12 12.965 -7.899 5.687 1.00 45.33 H new ATOM 0 HB2 SER A 12 10.193 -8.459 4.805 1.00 74.50 H new ATOM 0 HB3 SER A 12 10.772 -9.559 6.040 1.00 74.50 H new ATOM 0 HG SER A 12 9.812 -7.652 6.944 1.00 21.15 H new ATOM 192 N PRO A 13 12.180 -10.799 4.271 1.00 64.33 N ATOM 193 CA PRO A 13 12.615 -12.185 4.074 1.00 61.34 C ATOM 194 C PRO A 13 13.754 -12.298 3.066 1.00 2.02 C ATOM 195 O PRO A 13 14.294 -11.290 2.609 1.00 51.34 O ATOM 196 CB PRO A 13 11.359 -12.879 3.540 1.00 11.51 C ATOM 197 CG PRO A 13 10.567 -11.790 2.902 1.00 2.53 C ATOM 198 CD PRO A 13 10.842 -10.551 3.709 1.00 0.22 C ATOM 0 HA PRO A 13 13.004 -12.624 4.993 1.00 61.34 H new ATOM 0 HB2 PRO A 13 11.612 -13.658 2.821 1.00 11.51 H new ATOM 0 HB3 PRO A 13 10.799 -13.357 4.344 1.00 11.51 H new ATOM 0 HG2 PRO A 13 10.861 -11.651 1.862 1.00 2.53 H new ATOM 0 HG3 PRO A 13 9.503 -12.029 2.903 1.00 2.53 H new ATOM 0 HD2 PRO A 13 10.827 -9.655 3.088 1.00 0.22 H new ATOM 0 HD3 PRO A 13 10.097 -10.408 4.492 1.00 0.22 H new ATOM 206 N LEU A 14 14.115 -13.530 2.724 1.00 4.30 N ATOM 207 CA LEU A 14 15.191 -13.774 1.769 1.00 20.23 C ATOM 208 C LEU A 14 14.776 -14.817 0.737 1.00 72.14 C ATOM 209 O LEU A 14 15.596 -15.612 0.277 1.00 2.20 O ATOM 210 CB LEU A 14 16.453 -14.237 2.500 1.00 74.30 C ATOM 211 CG LEU A 14 16.291 -15.454 3.413 1.00 43.35 C ATOM 212 CD1 LEU A 14 16.232 -16.733 2.592 1.00 51.42 C ATOM 213 CD2 LEU A 14 17.428 -15.518 4.422 1.00 45.33 C ATOM 0 H LEU A 14 13.679 -14.375 3.093 1.00 4.30 H new ATOM 0 HA LEU A 14 15.402 -12.839 1.249 1.00 20.23 H new ATOM 0 HB2 LEU A 14 17.217 -14.465 1.756 1.00 74.30 H new ATOM 0 HB3 LEU A 14 16.828 -13.406 3.098 1.00 74.30 H new ATOM 0 HG LEU A 14 15.353 -15.353 3.958 1.00 43.35 H new ATOM 0 HD11 LEU A 14 16.117 -17.588 3.258 1.00 51.42 H new ATOM 0 HD12 LEU A 14 15.384 -16.688 1.909 1.00 51.42 H new ATOM 0 HD13 LEU A 14 17.153 -16.841 2.020 1.00 51.42 H new ATOM 0 HD21 LEU A 14 17.297 -16.390 5.063 1.00 45.33 H new ATOM 0 HD22 LEU A 14 18.379 -15.595 3.894 1.00 45.33 H new ATOM 0 HD23 LEU A 14 17.424 -14.615 5.032 1.00 45.33 H new ATOM 225 N PHE A 15 13.497 -14.807 0.374 1.00 23.23 N ATOM 226 CA PHE A 15 12.973 -15.751 -0.606 1.00 21.54 C ATOM 227 C PHE A 15 13.107 -15.197 -2.021 1.00 21.21 C ATOM 228 O PHE A 15 12.549 -15.747 -2.971 1.00 0.40 O ATOM 229 CB PHE A 15 11.506 -16.068 -0.306 1.00 42.34 C ATOM 230 CG PHE A 15 10.564 -15.619 -1.387 1.00 31.33 C ATOM 231 CD1 PHE A 15 10.067 -14.326 -1.398 1.00 34.15 C ATOM 232 CD2 PHE A 15 10.176 -16.491 -2.392 1.00 11.35 C ATOM 233 CE1 PHE A 15 9.199 -13.911 -2.390 1.00 32.30 C ATOM 234 CE2 PHE A 15 9.309 -16.081 -3.387 1.00 34.41 C ATOM 235 CZ PHE A 15 8.820 -14.790 -3.387 1.00 3.44 C ATOM 0 H PHE A 15 12.805 -14.156 0.744 1.00 23.23 H new ATOM 0 HA PHE A 15 13.557 -16.669 -0.538 1.00 21.54 H new ATOM 0 HB2 PHE A 15 11.397 -17.143 -0.163 1.00 42.34 H new ATOM 0 HB3 PHE A 15 11.224 -15.591 0.633 1.00 42.34 H new ATOM 0 HD1 PHE A 15 10.361 -13.634 -0.622 1.00 34.15 H new ATOM 0 HD2 PHE A 15 10.555 -17.502 -2.398 1.00 11.35 H new ATOM 0 HE1 PHE A 15 8.817 -12.901 -2.386 1.00 32.30 H new ATOM 0 HE2 PHE A 15 9.014 -16.770 -4.164 1.00 34.41 H new ATOM 0 HZ PHE A 15 8.143 -14.468 -4.164 1.00 3.44 H new ATOM 245 N LYS A 16 13.851 -14.104 -2.154 1.00 20.32 N ATOM 246 CA LYS A 16 14.061 -13.474 -3.452 1.00 34.03 C ATOM 247 C LYS A 16 14.377 -14.517 -4.519 1.00 32.34 C ATOM 248 O LYS A 16 14.060 -14.335 -5.694 1.00 53.45 O ATOM 249 CB LYS A 16 15.198 -12.453 -3.368 1.00 71.44 C ATOM 250 CG LYS A 16 16.127 -12.673 -2.187 1.00 31.00 C ATOM 251 CD LYS A 16 16.785 -14.042 -2.242 1.00 10.51 C ATOM 252 CE LYS A 16 18.150 -14.031 -1.571 1.00 11.02 C ATOM 253 NZ LYS A 16 18.629 -15.408 -1.266 1.00 13.30 N ATOM 0 H LYS A 16 14.319 -13.636 -1.378 1.00 20.32 H new ATOM 0 HA LYS A 16 13.141 -12.962 -3.732 1.00 34.03 H new ATOM 0 HB2 LYS A 16 15.779 -12.493 -4.289 1.00 71.44 H new ATOM 0 HB3 LYS A 16 14.772 -11.452 -3.303 1.00 71.44 H new ATOM 0 HG2 LYS A 16 16.895 -11.899 -2.178 1.00 31.00 H new ATOM 0 HG3 LYS A 16 15.565 -12.575 -1.258 1.00 31.00 H new ATOM 0 HD2 LYS A 16 16.144 -14.775 -1.753 1.00 10.51 H new ATOM 0 HD3 LYS A 16 16.891 -14.354 -3.281 1.00 10.51 H new ATOM 0 HE2 LYS A 16 18.870 -13.531 -2.220 1.00 11.02 H new ATOM 0 HE3 LYS A 16 18.097 -13.452 -0.649 1.00 11.02 H new ATOM 0 HZ1 LYS A 16 19.562 -15.358 -0.809 1.00 13.30 H new ATOM 0 HZ2 LYS A 16 17.955 -15.876 -0.627 1.00 13.30 H new ATOM 0 HZ3 LYS A 16 18.704 -15.953 -2.149 1.00 13.30 H new ATOM 267 N THR A 17 15.003 -15.613 -4.101 1.00 73.40 N ATOM 268 CA THR A 17 15.361 -16.686 -5.020 1.00 42.03 C ATOM 269 C THR A 17 14.128 -17.244 -5.721 1.00 62.43 C ATOM 270 O THR A 17 14.141 -17.479 -6.931 1.00 5.35 O ATOM 271 CB THR A 17 16.086 -17.832 -4.291 1.00 23.54 C ATOM 272 OG1 THR A 17 16.750 -18.675 -5.239 1.00 51.04 O ATOM 273 CG2 THR A 17 15.106 -18.658 -3.471 1.00 10.44 C ATOM 0 H THR A 17 15.272 -15.781 -3.132 1.00 73.40 H new ATOM 0 HA THR A 17 16.033 -16.255 -5.762 1.00 42.03 H new ATOM 0 HB THR A 17 16.822 -17.394 -3.617 1.00 23.54 H new ATOM 0 HG1 THR A 17 17.210 -19.400 -4.766 1.00 51.04 H new ATOM 0 HG21 THR A 17 15.641 -19.461 -2.965 1.00 10.44 H new ATOM 0 HG22 THR A 17 14.624 -18.020 -2.730 1.00 10.44 H new ATOM 0 HG23 THR A 17 14.350 -19.085 -4.130 1.00 10.44 H new ATOM 281 N LEU A 18 13.063 -17.455 -4.956 1.00 21.31 N ATOM 282 CA LEU A 18 11.820 -17.986 -5.504 1.00 72.13 C ATOM 283 C LEU A 18 10.919 -16.860 -6.000 1.00 52.34 C ATOM 284 O LEU A 18 9.947 -17.098 -6.719 1.00 21.22 O ATOM 285 CB LEU A 18 11.086 -18.814 -4.448 1.00 11.00 C ATOM 286 CG LEU A 18 10.892 -20.296 -4.772 1.00 10.30 C ATOM 287 CD1 LEU A 18 10.582 -21.082 -3.508 1.00 23.41 C ATOM 288 CD2 LEU A 18 9.784 -20.476 -5.800 1.00 23.43 C ATOM 0 H LEU A 18 13.035 -17.266 -3.954 1.00 21.31 H new ATOM 0 HA LEU A 18 12.069 -18.627 -6.350 1.00 72.13 H new ATOM 0 HB2 LEU A 18 11.634 -18.737 -3.509 1.00 11.00 H new ATOM 0 HB3 LEU A 18 10.106 -18.368 -4.282 1.00 11.00 H new ATOM 0 HG LEU A 18 11.820 -20.681 -5.196 1.00 10.30 H new ATOM 0 HD11 LEU A 18 10.447 -22.134 -3.758 1.00 23.41 H new ATOM 0 HD12 LEU A 18 11.408 -20.979 -2.804 1.00 23.41 H new ATOM 0 HD13 LEU A 18 9.669 -20.697 -3.055 1.00 23.41 H new ATOM 0 HD21 LEU A 18 9.659 -21.537 -6.019 1.00 23.43 H new ATOM 0 HD22 LEU A 18 8.851 -20.075 -5.403 1.00 23.43 H new ATOM 0 HD23 LEU A 18 10.047 -19.945 -6.715 1.00 23.43 H new ATOM 300 N LEU A 19 11.249 -15.632 -5.615 1.00 34.14 N ATOM 301 CA LEU A 19 10.471 -14.467 -6.022 1.00 74.20 C ATOM 302 C LEU A 19 10.346 -14.399 -7.541 1.00 22.52 C ATOM 303 O LEU A 19 9.281 -14.087 -8.073 1.00 43.40 O ATOM 304 CB LEU A 19 11.119 -13.186 -5.494 1.00 61.24 C ATOM 305 CG LEU A 19 10.321 -11.898 -5.695 1.00 53.33 C ATOM 306 CD1 LEU A 19 9.176 -11.818 -4.697 1.00 43.20 C ATOM 307 CD2 LEU A 19 11.228 -10.683 -5.568 1.00 0.33 C ATOM 0 H LEU A 19 12.050 -15.417 -5.021 1.00 34.14 H new ATOM 0 HA LEU A 19 9.472 -14.562 -5.598 1.00 74.20 H new ATOM 0 HB2 LEU A 19 11.307 -13.311 -4.428 1.00 61.24 H new ATOM 0 HB3 LEU A 19 12.089 -13.068 -5.977 1.00 61.24 H new ATOM 0 HG LEU A 19 9.899 -11.908 -6.700 1.00 53.33 H new ATOM 0 HD11 LEU A 19 8.619 -10.894 -4.855 1.00 43.20 H new ATOM 0 HD12 LEU A 19 8.512 -12.671 -4.836 1.00 43.20 H new ATOM 0 HD13 LEU A 19 9.576 -11.831 -3.683 1.00 43.20 H new ATOM 0 HD21 LEU A 19 10.643 -9.775 -5.714 1.00 0.33 H new ATOM 0 HD22 LEU A 19 11.679 -10.668 -4.576 1.00 0.33 H new ATOM 0 HD23 LEU A 19 12.013 -10.734 -6.323 1.00 0.33 H new