USER MOD reduce.3.24.130724 H: found=0, std=0, add=135, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 136 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 4 SER OG : rot 180:sc= 0 USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 64 N SER A 4 2.796 -1.322 -9.848 1.00 54.24 N ATOM 65 CA SER A 4 2.910 -2.066 -11.097 1.00 23.41 C ATOM 66 C SER A 4 1.559 -2.639 -11.514 1.00 22.42 C ATOM 67 O SER A 4 1.446 -3.306 -12.543 1.00 44.32 O ATOM 68 CB SER A 4 3.932 -3.195 -10.950 1.00 64.21 C ATOM 69 OG SER A 4 4.981 -3.060 -11.894 1.00 74.10 O ATOM 0 HA SER A 4 3.247 -1.378 -11.872 1.00 23.41 H new ATOM 0 HB2 SER A 4 4.344 -3.188 -9.941 1.00 64.21 H new ATOM 0 HB3 SER A 4 3.438 -4.157 -11.086 1.00 64.21 H new ATOM 0 HG SER A 4 5.622 -3.793 -11.778 1.00 74.10 H new ATOM 75 N ILE A 5 0.537 -2.375 -10.707 1.00 23.22 N ATOM 76 CA ILE A 5 -0.806 -2.863 -10.992 1.00 34.14 C ATOM 77 C ILE A 5 -1.793 -1.708 -11.128 1.00 70.55 C ATOM 78 O ILE A 5 -2.975 -1.917 -11.401 1.00 35.53 O ATOM 79 CB ILE A 5 -1.303 -3.820 -9.892 1.00 22.13 C ATOM 80 CG1 ILE A 5 -2.547 -4.575 -10.365 1.00 44.12 C ATOM 81 CG2 ILE A 5 -1.599 -3.050 -8.613 1.00 45.15 C ATOM 82 CD1 ILE A 5 -2.362 -6.075 -10.411 1.00 63.54 C ATOM 0 H ILE A 5 0.614 -1.826 -9.851 1.00 23.22 H new ATOM 0 HA ILE A 5 -0.751 -3.405 -11.936 1.00 34.14 H new ATOM 0 HB ILE A 5 -0.518 -4.547 -9.682 1.00 22.13 H new ATOM 0 HG12 ILE A 5 -3.379 -4.340 -9.701 1.00 44.12 H new ATOM 0 HG13 ILE A 5 -2.822 -4.220 -11.358 1.00 44.12 H new ATOM 0 HG21 ILE A 5 -1.949 -3.740 -7.846 1.00 45.15 H new ATOM 0 HG22 ILE A 5 -0.691 -2.554 -8.268 1.00 45.15 H new ATOM 0 HG23 ILE A 5 -2.369 -2.303 -8.808 1.00 45.15 H new ATOM 0 HD11 ILE A 5 -3.283 -6.545 -10.755 1.00 63.54 H new ATOM 0 HD12 ILE A 5 -1.551 -6.321 -11.097 1.00 63.54 H new ATOM 0 HD13 ILE A 5 -2.118 -6.442 -9.414 1.00 63.54 H new ATOM 94 N TYR A 6 -1.299 -0.490 -10.940 1.00 21.04 N ATOM 95 CA TYR A 6 -2.137 0.699 -11.041 1.00 61.23 C ATOM 96 C TYR A 6 -1.808 1.491 -12.303 1.00 4.22 C ATOM 97 O TYR A 6 -2.650 2.217 -12.830 1.00 3.44 O ATOM 98 CB TYR A 6 -1.955 1.584 -9.807 1.00 45.14 C ATOM 99 CG TYR A 6 -0.658 2.361 -9.806 1.00 45.20 C ATOM 100 CD1 TYR A 6 0.511 1.800 -9.308 1.00 24.43 C ATOM 101 CD2 TYR A 6 -0.601 3.657 -10.304 1.00 50.13 C ATOM 102 CE1 TYR A 6 1.698 2.506 -9.304 1.00 3.41 C ATOM 103 CE2 TYR A 6 0.582 4.371 -10.306 1.00 32.12 C ATOM 104 CZ TYR A 6 1.729 3.791 -9.804 1.00 55.41 C ATOM 105 OH TYR A 6 2.909 4.498 -9.803 1.00 42.34 O ATOM 0 H TYR A 6 -0.322 -0.300 -10.717 1.00 21.04 H new ATOM 0 HA TYR A 6 -3.177 0.376 -11.097 1.00 61.23 H new ATOM 0 HB2 TYR A 6 -2.788 2.284 -9.746 1.00 45.14 H new ATOM 0 HB3 TYR A 6 -1.996 0.961 -8.914 1.00 45.14 H new ATOM 0 HD1 TYR A 6 0.491 0.794 -8.917 1.00 24.43 H new ATOM 0 HD2 TYR A 6 -1.497 4.114 -10.696 1.00 50.13 H new ATOM 0 HE1 TYR A 6 2.597 2.054 -8.911 1.00 3.41 H new ATOM 0 HE2 TYR A 6 0.609 5.377 -10.698 1.00 32.12 H new ATOM 0 HH TYR A 6 2.759 5.386 -10.190 1.00 42.34 H new ATOM 115 N GLU A 7 -0.576 1.345 -12.781 1.00 60.53 N ATOM 116 CA GLU A 7 -0.135 2.046 -13.981 1.00 4.42 C ATOM 117 C GLU A 7 -0.362 1.193 -15.225 1.00 53.23 C ATOM 118 O GLU A 7 -0.444 1.711 -16.339 1.00 74.12 O ATOM 119 CB GLU A 7 1.346 2.416 -13.866 1.00 53.35 C ATOM 120 CG GLU A 7 1.640 3.865 -14.218 1.00 0.05 C ATOM 121 CD GLU A 7 3.119 4.192 -14.153 1.00 2.24 C ATOM 122 OE1 GLU A 7 3.919 3.274 -13.874 1.00 52.34 O ATOM 123 OE2 GLU A 7 3.477 5.367 -14.380 1.00 71.15 O ATOM 0 H GLU A 7 0.134 0.748 -12.356 1.00 60.53 H new ATOM 0 HA GLU A 7 -0.725 2.958 -14.075 1.00 4.42 H new ATOM 0 HB2 GLU A 7 1.682 2.223 -12.847 1.00 53.35 H new ATOM 0 HB3 GLU A 7 1.926 1.767 -14.522 1.00 53.35 H new ATOM 0 HG2 GLU A 7 1.269 4.074 -15.222 1.00 0.05 H new ATOM 0 HG3 GLU A 7 1.097 4.518 -13.535 1.00 0.05 H new ATOM 130 N ARG A 8 -0.463 -0.117 -15.027 1.00 21.12 N ATOM 131 CA ARG A 8 -0.679 -1.043 -16.132 1.00 52.22 C ATOM 132 C ARG A 8 -2.169 -1.221 -16.408 1.00 72.51 C ATOM 133 O ARG A 8 -2.559 -1.763 -17.442 1.00 73.25 O ATOM 134 CB ARG A 8 -0.041 -2.398 -15.823 1.00 22.24 C ATOM 135 CG ARG A 8 -0.815 -3.217 -14.803 1.00 20.31 C ATOM 136 CD ARG A 8 -0.176 -4.579 -14.581 1.00 63.22 C ATOM 137 NE ARG A 8 -0.473 -5.507 -15.669 1.00 42.13 N ATOM 138 CZ ARG A 8 0.147 -6.670 -15.833 1.00 31.42 C ATOM 139 NH1 ARG A 8 1.092 -7.047 -14.983 1.00 4.10 N ATOM 140 NH2 ARG A 8 -0.179 -7.460 -16.848 1.00 33.31 N ATOM 0 H ARG A 8 -0.399 -0.561 -14.111 1.00 21.12 H new ATOM 0 HA ARG A 8 -0.209 -0.623 -17.022 1.00 52.22 H new ATOM 0 HB2 ARG A 8 0.043 -2.970 -16.747 1.00 22.24 H new ATOM 0 HB3 ARG A 8 0.972 -2.237 -15.454 1.00 22.24 H new ATOM 0 HG2 ARG A 8 -0.858 -2.676 -13.858 1.00 20.31 H new ATOM 0 HG3 ARG A 8 -1.842 -3.347 -15.143 1.00 20.31 H new ATOM 0 HD2 ARG A 8 0.904 -4.462 -14.489 1.00 63.22 H new ATOM 0 HD3 ARG A 8 -0.533 -4.998 -13.640 1.00 63.22 H new ATOM 0 HE ARG A 8 -1.196 -5.248 -16.340 1.00 42.13 H new ATOM 0 HH11 ARG A 8 1.345 -6.443 -14.201 1.00 4.10 H new ATOM 0 HH12 ARG A 8 1.566 -7.941 -15.111 1.00 4.10 H new ATOM 0 HH21 ARG A 8 -0.906 -7.174 -17.503 1.00 33.31 H new ATOM 0 HH22 ARG A 8 0.298 -8.353 -16.973 1.00 33.31 H new ATOM 154 N VAL A 9 -2.998 -0.763 -15.475 1.00 42.43 N ATOM 155 CA VAL A 9 -4.445 -0.871 -15.618 1.00 3.02 C ATOM 156 C VAL A 9 -5.083 0.501 -15.804 1.00 61.00 C ATOM 157 O VAL A 9 -5.836 0.723 -16.752 1.00 2.12 O ATOM 158 CB VAL A 9 -5.079 -1.558 -14.394 1.00 73.32 C ATOM 159 CG1 VAL A 9 -6.556 -1.830 -14.640 1.00 65.11 C ATOM 160 CG2 VAL A 9 -4.340 -2.846 -14.064 1.00 5.23 C ATOM 0 H VAL A 9 -2.692 -0.314 -14.612 1.00 42.43 H new ATOM 0 HA VAL A 9 -4.632 -1.478 -16.504 1.00 3.02 H new ATOM 0 HB VAL A 9 -4.994 -0.888 -13.539 1.00 73.32 H new ATOM 0 HG11 VAL A 9 -6.987 -2.316 -13.765 1.00 65.11 H new ATOM 0 HG12 VAL A 9 -7.074 -0.889 -14.825 1.00 65.11 H new ATOM 0 HG13 VAL A 9 -6.667 -2.481 -15.507 1.00 65.11 H new ATOM 0 HG21 VAL A 9 -4.801 -3.318 -13.197 1.00 5.23 H new ATOM 0 HG22 VAL A 9 -4.391 -3.524 -14.916 1.00 5.23 H new ATOM 0 HG23 VAL A 9 -3.297 -2.620 -13.842 1.00 5.23 H new ATOM 170 N ALA A 10 -4.776 1.419 -14.893 1.00 71.21 N ATOM 171 CA ALA A 10 -5.318 2.770 -14.958 1.00 44.51 C ATOM 172 C ALA A 10 -4.422 3.681 -15.792 1.00 33.03 C ATOM 173 O ALA A 10 -4.087 4.791 -15.375 1.00 35.44 O ATOM 174 CB ALA A 10 -5.492 3.337 -13.557 1.00 3.31 C ATOM 0 H ALA A 10 -4.155 1.251 -14.102 1.00 71.21 H new ATOM 0 HA ALA A 10 -6.294 2.721 -15.442 1.00 44.51 H new ATOM 0 HB1 ALA A 10 -5.898 4.347 -13.621 1.00 3.31 H new ATOM 0 HB2 ALA A 10 -6.177 2.706 -12.992 1.00 3.31 H new ATOM 0 HB3 ALA A 10 -4.526 3.365 -13.053 1.00 3.31 H new ATOM 180 N LEU A 11 -4.037 3.206 -16.971 1.00 21.53 N ATOM 181 CA LEU A 11 -3.179 3.977 -17.863 1.00 40.04 C ATOM 182 C LEU A 11 -2.883 3.199 -19.141 1.00 71.25 C ATOM 183 O LEU A 11 -2.731 3.782 -20.215 1.00 3.31 O ATOM 184 CB LEU A 11 -1.870 4.339 -17.159 1.00 34.14 C ATOM 185 CG LEU A 11 -1.444 5.805 -17.245 1.00 75.13 C ATOM 186 CD1 LEU A 11 -1.808 6.543 -15.966 1.00 72.04 C ATOM 187 CD2 LEU A 11 0.049 5.911 -17.518 1.00 52.23 C ATOM 0 H LEU A 11 -4.306 2.290 -17.332 1.00 21.53 H new ATOM 0 HA LEU A 11 -3.706 4.893 -18.130 1.00 40.04 H new ATOM 0 HB2 LEU A 11 -1.960 4.069 -16.107 1.00 34.14 H new ATOM 0 HB3 LEU A 11 -1.073 3.725 -17.579 1.00 34.14 H new ATOM 0 HG LEU A 11 -1.978 6.271 -18.073 1.00 75.13 H new ATOM 0 HD11 LEU A 11 -1.497 7.585 -16.046 1.00 72.04 H new ATOM 0 HD12 LEU A 11 -2.886 6.497 -15.814 1.00 72.04 H new ATOM 0 HD13 LEU A 11 -1.302 6.077 -15.120 1.00 72.04 H new ATOM 0 HD21 LEU A 11 0.335 6.961 -17.576 1.00 52.23 H new ATOM 0 HD22 LEU A 11 0.601 5.429 -16.712 1.00 52.23 H new ATOM 0 HD23 LEU A 11 0.282 5.419 -18.462 1.00 52.23 H new ATOM 199 N PHE A 12 -2.805 1.878 -19.019 1.00 72.21 N ATOM 200 CA PHE A 12 -2.529 1.019 -20.165 1.00 31.13 C ATOM 201 C PHE A 12 -3.826 0.565 -20.829 1.00 65.12 C ATOM 202 O PHE A 12 -3.811 -0.002 -21.921 1.00 51.41 O ATOM 203 CB PHE A 12 -1.712 -0.199 -19.730 1.00 64.44 C ATOM 204 CG PHE A 12 -0.636 -0.579 -20.708 1.00 35.40 C ATOM 205 CD1 PHE A 12 0.349 0.328 -21.061 1.00 63.22 C ATOM 206 CD2 PHE A 12 -0.612 -1.844 -21.274 1.00 51.21 C ATOM 207 CE1 PHE A 12 1.340 -0.019 -21.960 1.00 44.33 C ATOM 208 CE2 PHE A 12 0.377 -2.196 -22.173 1.00 74.23 C ATOM 209 CZ PHE A 12 1.353 -1.282 -22.518 1.00 22.23 C ATOM 0 H PHE A 12 -2.929 1.379 -18.138 1.00 72.21 H new ATOM 0 HA PHE A 12 -1.953 1.595 -20.889 1.00 31.13 H new ATOM 0 HB2 PHE A 12 -1.256 0.006 -18.762 1.00 64.44 H new ATOM 0 HB3 PHE A 12 -2.383 -1.047 -19.593 1.00 64.44 H new ATOM 0 HD1 PHE A 12 0.343 1.318 -20.629 1.00 63.22 H new ATOM 0 HD2 PHE A 12 -1.374 -2.562 -21.010 1.00 51.21 H new ATOM 0 HE1 PHE A 12 2.103 0.697 -22.226 1.00 44.33 H new ATOM 0 HE2 PHE A 12 0.387 -3.186 -22.606 1.00 74.23 H new ATOM 0 HZ PHE A 12 2.125 -1.554 -23.223 1.00 22.23 H new ATOM 219 N GLY A 13 -4.947 0.818 -20.160 1.00 64.14 N ATOM 220 CA GLY A 13 -6.236 0.428 -20.700 1.00 12.50 C ATOM 221 C GLY A 13 -7.246 1.559 -20.663 1.00 65.20 C ATOM 222 O GLY A 13 -8.392 1.391 -21.078 1.00 72.13 O ATOM 0 H GLY A 13 -4.985 1.286 -19.254 1.00 64.14 H new ATOM 0 HA2 GLY A 13 -6.109 0.092 -21.729 1.00 12.50 H new ATOM 0 HA3 GLY A 13 -6.623 -0.419 -20.133 1.00 12.50 H new ATOM 226 N VAL A 14 -6.820 2.714 -20.163 1.00 4.34 N ATOM 227 CA VAL A 14 -7.695 3.877 -20.072 1.00 45.11 C ATOM 228 C VAL A 14 -7.624 4.718 -21.342 1.00 33.11 C ATOM 229 O VAL A 14 -8.522 5.513 -21.624 1.00 30.31 O ATOM 230 CB VAL A 14 -7.331 4.760 -18.864 1.00 1.51 C ATOM 231 CG1 VAL A 14 -8.324 5.904 -18.720 1.00 20.41 C ATOM 232 CG2 VAL A 14 -7.276 3.927 -17.592 1.00 55.24 C ATOM 0 H VAL A 14 -5.874 2.870 -19.815 1.00 4.34 H new ATOM 0 HA VAL A 14 -8.710 3.501 -19.945 1.00 45.11 H new ATOM 0 HB VAL A 14 -6.343 5.188 -19.033 1.00 1.51 H new ATOM 0 HG11 VAL A 14 -8.051 6.517 -17.861 1.00 20.41 H new ATOM 0 HG12 VAL A 14 -8.308 6.515 -19.622 1.00 20.41 H new ATOM 0 HG13 VAL A 14 -9.326 5.500 -18.573 1.00 20.41 H new ATOM 0 HG21 VAL A 14 -7.017 4.567 -16.749 1.00 55.24 H new ATOM 0 HG22 VAL A 14 -8.249 3.469 -17.415 1.00 55.24 H new ATOM 0 HG23 VAL A 14 -6.522 3.147 -17.700 1.00 55.24 H new ATOM 242 N LEU A 15 -6.553 4.537 -22.106 1.00 5.33 N ATOM 243 CA LEU A 15 -6.364 5.279 -23.348 1.00 13.13 C ATOM 244 C LEU A 15 -6.736 4.423 -24.555 1.00 2.54 C ATOM 245 O LEU A 15 -6.635 4.867 -25.698 1.00 13.34 O ATOM 246 CB LEU A 15 -4.914 5.750 -23.469 1.00 20.21 C ATOM 247 CG LEU A 15 -3.846 4.765 -22.990 1.00 55.14 C ATOM 248 CD1 LEU A 15 -3.900 3.483 -23.806 1.00 25.51 C ATOM 249 CD2 LEU A 15 -2.464 5.395 -23.074 1.00 1.35 C ATOM 0 H LEU A 15 -5.802 3.883 -21.888 1.00 5.33 H new ATOM 0 HA LEU A 15 -7.020 6.149 -23.326 1.00 13.13 H new ATOM 0 HB2 LEU A 15 -4.717 5.989 -24.514 1.00 20.21 H new ATOM 0 HB3 LEU A 15 -4.805 6.676 -22.904 1.00 20.21 H new ATOM 0 HG LEU A 15 -4.047 4.517 -21.948 1.00 55.14 H new ATOM 0 HD11 LEU A 15 -3.134 2.794 -23.452 1.00 25.51 H new ATOM 0 HD12 LEU A 15 -4.882 3.022 -23.695 1.00 25.51 H new ATOM 0 HD13 LEU A 15 -3.724 3.713 -24.857 1.00 25.51 H new ATOM 0 HD21 LEU A 15 -1.717 4.680 -22.729 1.00 1.35 H new ATOM 0 HD22 LEU A 15 -2.252 5.672 -24.107 1.00 1.35 H new ATOM 0 HD23 LEU A 15 -2.431 6.285 -22.446 1.00 1.35 H new ATOM 261 N GLY A 16 -7.168 3.194 -24.292 1.00 21.25 N ATOM 262 CA GLY A 16 -7.550 2.296 -25.366 1.00 11.11 C ATOM 263 C GLY A 16 -8.647 2.871 -26.239 1.00 51.55 C ATOM 264 O GLY A 16 -8.869 2.405 -27.356 1.00 40.14 O ATOM 0 H GLY A 16 -7.260 2.804 -23.354 1.00 21.25 H new ATOM 0 HA2 GLY A 16 -6.677 2.078 -25.981 1.00 11.11 H new ATOM 0 HA3 GLY A 16 -7.886 1.350 -24.942 1.00 11.11 H new ATOM 268 N ALA A 17 -9.336 3.887 -25.729 1.00 73.23 N ATOM 269 CA ALA A 17 -10.416 4.526 -26.471 1.00 1.51 C ATOM 270 C ALA A 17 -10.021 5.931 -26.914 1.00 45.00 C ATOM 271 O ALA A 17 -10.722 6.564 -27.703 1.00 21.41 O ATOM 272 CB ALA A 17 -11.681 4.574 -25.626 1.00 64.23 C ATOM 0 H ALA A 17 -9.165 4.285 -24.805 1.00 73.23 H new ATOM 0 HA ALA A 17 -10.611 3.932 -27.364 1.00 1.51 H new ATOM 0 HB1 ALA A 17 -12.479 5.054 -26.193 1.00 64.23 H new ATOM 0 HB2 ALA A 17 -11.982 3.560 -25.363 1.00 64.23 H new ATOM 0 HB3 ALA A 17 -11.489 5.143 -24.716 1.00 64.23 H new ATOM 278 N ALA A 18 -8.893 6.413 -26.401 1.00 14.12 N ATOM 279 CA ALA A 18 -8.404 7.742 -26.745 1.00 15.40 C ATOM 280 C ALA A 18 -7.440 7.684 -27.925 1.00 12.21 C ATOM 281 O ALA A 18 -7.519 8.499 -28.845 1.00 74.14 O ATOM 282 CB ALA A 18 -7.731 8.385 -25.542 1.00 22.15 C ATOM 0 H ALA A 18 -8.301 5.902 -25.746 1.00 14.12 H new ATOM 0 HA ALA A 18 -9.259 8.352 -27.038 1.00 15.40 H new ATOM 0 HB1 ALA A 18 -7.371 9.377 -25.814 1.00 22.15 H new ATOM 0 HB2 ALA A 18 -8.449 8.471 -24.726 1.00 22.15 H new ATOM 0 HB3 ALA A 18 -6.891 7.769 -25.223 1.00 22.15 H new ATOM 288 N LEU A 19 -6.530 6.717 -27.892 1.00 1.33 N ATOM 289 CA LEU A 19 -5.549 6.553 -28.959 1.00 1.21 C ATOM 290 C LEU A 19 -6.163 5.838 -30.158 1.00 20.42 C ATOM 291 O LEU A 19 -5.686 5.973 -31.285 1.00 10.11 O ATOM 292 CB LEU A 19 -4.338 5.771 -28.449 1.00 25.41 C ATOM 293 CG LEU A 19 -4.479 4.248 -28.437 1.00 3.12 C ATOM 294 CD1 LEU A 19 -4.003 3.657 -29.755 1.00 52.41 C ATOM 295 CD2 LEU A 19 -3.704 3.650 -27.272 1.00 23.11 C ATOM 0 H LEU A 19 -6.451 6.035 -27.138 1.00 1.33 H new ATOM 0 HA LEU A 19 -5.226 7.544 -29.277 1.00 1.21 H new ATOM 0 HB2 LEU A 19 -3.477 6.031 -29.065 1.00 25.41 H new ATOM 0 HB3 LEU A 19 -4.117 6.103 -27.435 1.00 25.41 H new ATOM 0 HG LEU A 19 -5.533 4.001 -28.312 1.00 3.12 H new ATOM 0 HD11 LEU A 19 -4.111 2.573 -29.728 1.00 52.41 H new ATOM 0 HD12 LEU A 19 -4.601 4.061 -30.572 1.00 52.41 H new ATOM 0 HD13 LEU A 19 -2.955 3.913 -29.911 1.00 52.41 H new ATOM 0 HD21 LEU A 19 -3.816 2.566 -27.279 1.00 23.11 H new ATOM 0 HD22 LEU A 19 -2.649 3.907 -27.367 1.00 23.11 H new ATOM 0 HD23 LEU A 19 -4.092 4.048 -26.334 1.00 23.11 H new ATOM 307 N ILE A 20 -7.224 5.078 -29.907 1.00 40.11 N ATOM 308 CA ILE A 20 -7.905 4.344 -30.966 1.00 50.35 C ATOM 309 C ILE A 20 -8.423 5.290 -32.045 1.00 31.12 C ATOM 310 O ILE A 20 -8.633 4.889 -33.189 1.00 24.43 O ATOM 311 CB ILE A 20 -9.083 3.520 -30.413 1.00 43.32 C ATOM 312 CG1 ILE A 20 -9.623 2.577 -31.489 1.00 73.44 C ATOM 313 CG2 ILE A 20 -10.183 4.442 -29.908 1.00 23.21 C ATOM 314 CD1 ILE A 20 -10.774 1.716 -31.016 1.00 2.10 C ATOM 0 H ILE A 20 -7.630 4.955 -28.980 1.00 40.11 H new ATOM 0 HA ILE A 20 -7.171 3.666 -31.402 1.00 50.35 H new ATOM 0 HB ILE A 20 -8.727 2.920 -29.576 1.00 43.32 H new ATOM 0 HG12 ILE A 20 -9.949 3.166 -32.346 1.00 73.44 H new ATOM 0 HG13 ILE A 20 -8.815 1.932 -31.834 1.00 73.44 H new ATOM 0 HG21 ILE A 20 -11.009 3.845 -29.520 1.00 23.21 H new ATOM 0 HG22 ILE A 20 -9.790 5.077 -29.114 1.00 23.21 H new ATOM 0 HG23 ILE A 20 -10.540 5.066 -30.728 1.00 23.21 H new ATOM 0 HD11 ILE A 20 -11.106 1.073 -31.831 1.00 2.10 H new ATOM 0 HD12 ILE A 20 -10.447 1.101 -30.178 1.00 2.10 H new ATOM 0 HD13 ILE A 20 -11.599 2.354 -30.698 1.00 2.10 H new