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 25:sc= 0.44 USER MOD Single : A 6 TYR OH : rot 81:sc= 0.837 USER MOD ----------------------------------------------------------------- ATOM 64 N SER A 4 2.212 0.116 -10.564 1.00 13.23 N ATOM 65 CA SER A 4 2.213 -1.008 -11.493 1.00 13.51 C ATOM 66 C SER A 4 0.869 -1.730 -11.474 1.00 11.44 C ATOM 67 O SER A 4 0.638 -2.656 -12.252 1.00 5.32 O ATOM 68 CB SER A 4 3.335 -1.986 -11.142 1.00 3.11 C ATOM 69 OG SER A 4 4.489 -1.298 -10.690 1.00 13.21 O ATOM 0 HA SER A 4 2.382 -0.618 -12.497 1.00 13.51 H new ATOM 0 HB2 SER A 4 2.993 -2.675 -10.370 1.00 3.11 H new ATOM 0 HB3 SER A 4 3.585 -2.586 -12.017 1.00 3.11 H new ATOM 0 HG SER A 4 4.229 -0.425 -10.329 1.00 13.21 H new ATOM 75 N ILE A 5 -0.014 -1.299 -10.579 1.00 51.11 N ATOM 76 CA ILE A 5 -1.335 -1.903 -10.458 1.00 52.24 C ATOM 77 C ILE A 5 -2.414 -0.982 -11.019 1.00 1.13 C ATOM 78 O ILE A 5 -3.605 -1.282 -10.937 1.00 71.42 O ATOM 79 CB ILE A 5 -1.671 -2.235 -8.993 1.00 24.35 C ATOM 80 CG1 ILE A 5 -2.853 -3.204 -8.924 1.00 53.50 C ATOM 81 CG2 ILE A 5 -1.975 -0.962 -8.217 1.00 75.31 C ATOM 82 CD1 ILE A 5 -2.508 -4.536 -8.296 1.00 12.52 C ATOM 0 H ILE A 5 0.162 -0.534 -9.927 1.00 51.11 H new ATOM 0 HA ILE A 5 -1.313 -2.827 -11.035 1.00 52.24 H new ATOM 0 HB ILE A 5 -0.805 -2.716 -8.538 1.00 24.35 H new ATOM 0 HG12 ILE A 5 -3.659 -2.741 -8.354 1.00 53.50 H new ATOM 0 HG13 ILE A 5 -3.232 -3.374 -9.932 1.00 53.50 H new ATOM 0 HG21 ILE A 5 -2.211 -1.214 -7.183 1.00 75.31 H new ATOM 0 HG22 ILE A 5 -1.106 -0.305 -8.241 1.00 75.31 H new ATOM 0 HG23 ILE A 5 -2.827 -0.454 -8.670 1.00 75.31 H new ATOM 0 HD11 ILE A 5 -3.394 -5.171 -8.281 1.00 12.52 H new ATOM 0 HD12 ILE A 5 -1.724 -5.020 -8.878 1.00 12.52 H new ATOM 0 HD13 ILE A 5 -2.158 -4.378 -7.276 1.00 12.52 H new ATOM 94 N TYR A 6 -1.988 0.140 -11.589 1.00 34.31 N ATOM 95 CA TYR A 6 -2.918 1.106 -12.163 1.00 22.41 C ATOM 96 C TYR A 6 -2.706 1.238 -13.668 1.00 23.21 C ATOM 97 O TYR A 6 -3.629 1.575 -14.408 1.00 10.00 O ATOM 98 CB TYR A 6 -2.748 2.469 -11.491 1.00 14.20 C ATOM 99 CG TYR A 6 -1.625 3.296 -12.074 1.00 52.44 C ATOM 100 CD1 TYR A 6 -0.298 3.009 -11.778 1.00 74.11 C ATOM 101 CD2 TYR A 6 -1.890 4.366 -12.921 1.00 34.32 C ATOM 102 CE1 TYR A 6 0.731 3.762 -12.308 1.00 43.22 C ATOM 103 CE2 TYR A 6 -0.867 5.123 -13.457 1.00 12.54 C ATOM 104 CZ TYR A 6 0.442 4.818 -13.147 1.00 72.02 C ATOM 105 OH TYR A 6 1.464 5.571 -13.678 1.00 11.33 O ATOM 0 H TYR A 6 -1.005 0.403 -11.666 1.00 34.31 H new ATOM 0 HA TYR A 6 -3.932 0.746 -11.988 1.00 22.41 H new ATOM 0 HB2 TYR A 6 -3.681 3.026 -11.578 1.00 14.20 H new ATOM 0 HB3 TYR A 6 -2.563 2.320 -10.427 1.00 14.20 H new ATOM 0 HD1 TYR A 6 -0.067 2.183 -11.122 1.00 74.11 H new ATOM 0 HD2 TYR A 6 -2.914 4.609 -13.164 1.00 34.32 H new ATOM 0 HE1 TYR A 6 1.757 3.525 -12.067 1.00 43.22 H new ATOM 0 HE2 TYR A 6 -1.091 5.949 -14.115 1.00 12.54 H new ATOM 0 HH TYR A 6 1.844 5.107 -14.453 1.00 11.33 H new ATOM 115 N GLU A 7 -1.482 0.969 -14.112 1.00 71.44 N ATOM 116 CA GLU A 7 -1.148 1.058 -15.529 1.00 61.50 C ATOM 117 C GLU A 7 -1.312 -0.297 -16.213 1.00 2.13 C ATOM 118 O GLU A 7 -1.519 -0.372 -17.424 1.00 13.41 O ATOM 119 CB GLU A 7 0.286 1.561 -15.707 1.00 20.20 C ATOM 120 CG GLU A 7 0.377 2.905 -16.410 1.00 74.42 C ATOM 121 CD GLU A 7 1.806 3.304 -16.723 1.00 14.55 C ATOM 122 OE1 GLU A 7 2.321 2.888 -17.780 1.00 62.55 O ATOM 123 OE2 GLU A 7 2.408 4.035 -15.908 1.00 50.11 O ATOM 0 H GLU A 7 -0.706 0.688 -13.512 1.00 71.44 H new ATOM 0 HA GLU A 7 -1.834 1.766 -15.994 1.00 61.50 H new ATOM 0 HB2 GLU A 7 0.758 1.640 -14.728 1.00 20.20 H new ATOM 0 HB3 GLU A 7 0.853 0.824 -16.276 1.00 20.20 H new ATOM 0 HG2 GLU A 7 -0.197 2.866 -17.336 1.00 74.42 H new ATOM 0 HG3 GLU A 7 -0.081 3.670 -15.783 1.00 74.42 H new ATOM 130 N ARG A 8 -1.216 -1.365 -15.427 1.00 55.25 N ATOM 131 CA ARG A 8 -1.352 -2.717 -15.956 1.00 51.44 C ATOM 132 C ARG A 8 -2.804 -3.182 -15.894 1.00 11.31 C ATOM 133 O ARG A 8 -3.148 -4.249 -16.403 1.00 4.14 O ATOM 134 CB ARG A 8 -0.461 -3.685 -15.176 1.00 13.55 C ATOM 135 CG ARG A 8 1.018 -3.546 -15.498 1.00 74.21 C ATOM 136 CD ARG A 8 1.706 -4.901 -15.548 1.00 70.21 C ATOM 137 NE ARG A 8 2.973 -4.899 -14.822 1.00 41.40 N ATOM 138 CZ ARG A 8 4.072 -4.297 -15.264 1.00 20.22 C ATOM 139 NH1 ARG A 8 4.059 -3.653 -16.423 1.00 11.04 N ATOM 140 NH2 ARG A 8 5.187 -4.339 -14.546 1.00 21.02 N ATOM 0 H ARG A 8 -1.045 -1.320 -14.422 1.00 55.25 H new ATOM 0 HA ARG A 8 -1.037 -2.705 -16.999 1.00 51.44 H new ATOM 0 HB2 ARG A 8 -0.609 -3.521 -14.109 1.00 13.55 H new ATOM 0 HB3 ARG A 8 -0.776 -4.707 -15.388 1.00 13.55 H new ATOM 0 HG2 ARG A 8 1.137 -3.041 -16.456 1.00 74.21 H new ATOM 0 HG3 ARG A 8 1.498 -2.920 -14.746 1.00 74.21 H new ATOM 0 HD2 ARG A 8 1.047 -5.658 -15.124 1.00 70.21 H new ATOM 0 HD3 ARG A 8 1.884 -5.179 -16.587 1.00 70.21 H new ATOM 0 HE ARG A 8 3.017 -5.386 -13.927 1.00 41.40 H new ATOM 0 HH11 ARG A 8 3.204 -3.619 -16.978 1.00 11.04 H new ATOM 0 HH12 ARG A 8 4.904 -3.192 -16.760 1.00 11.04 H new ATOM 0 HH21 ARG A 8 5.201 -4.834 -13.654 1.00 21.02 H new ATOM 0 HH22 ARG A 8 6.030 -3.877 -14.886 1.00 21.02 H new ATOM 154 N VAL A 9 -3.652 -2.374 -15.266 1.00 15.31 N ATOM 155 CA VAL A 9 -5.067 -2.702 -15.137 1.00 52.41 C ATOM 156 C VAL A 9 -5.939 -1.646 -15.808 1.00 33.15 C ATOM 157 O VAL A 9 -6.819 -1.969 -16.605 1.00 52.41 O ATOM 158 CB VAL A 9 -5.481 -2.830 -13.659 1.00 71.41 C ATOM 159 CG1 VAL A 9 -6.957 -3.179 -13.546 1.00 74.12 C ATOM 160 CG2 VAL A 9 -4.624 -3.871 -12.955 1.00 22.21 C ATOM 0 H VAL A 9 -3.384 -1.488 -14.839 1.00 15.31 H new ATOM 0 HA VAL A 9 -5.216 -3.661 -15.633 1.00 52.41 H new ATOM 0 HB VAL A 9 -5.321 -1.869 -13.170 1.00 71.41 H new ATOM 0 HG11 VAL A 9 -7.231 -3.265 -12.495 1.00 74.12 H new ATOM 0 HG12 VAL A 9 -7.553 -2.395 -14.013 1.00 74.12 H new ATOM 0 HG13 VAL A 9 -7.146 -4.127 -14.049 1.00 74.12 H new ATOM 0 HG21 VAL A 9 -4.930 -3.949 -11.912 1.00 22.21 H new ATOM 0 HG22 VAL A 9 -4.751 -4.837 -13.443 1.00 22.21 H new ATOM 0 HG23 VAL A 9 -3.576 -3.574 -13.005 1.00 22.21 H new ATOM 170 N ALA A 10 -5.688 -0.383 -15.479 1.00 34.14 N ATOM 171 CA ALA A 10 -6.449 0.721 -16.051 1.00 21.22 C ATOM 172 C ALA A 10 -5.711 1.342 -17.232 1.00 70.31 C ATOM 173 O ALA A 10 -5.619 2.565 -17.346 1.00 64.33 O ATOM 174 CB ALA A 10 -6.730 1.774 -14.989 1.00 75.14 C ATOM 0 H ALA A 10 -4.964 -0.099 -14.819 1.00 34.14 H new ATOM 0 HA ALA A 10 -7.397 0.326 -16.416 1.00 21.22 H new ATOM 0 HB1 ALA A 10 -7.299 2.593 -15.430 1.00 75.14 H new ATOM 0 HB2 ALA A 10 -7.305 1.328 -14.178 1.00 75.14 H new ATOM 0 HB3 ALA A 10 -5.787 2.157 -14.598 1.00 75.14 H new ATOM 180 N LEU A 11 -5.186 0.492 -18.108 1.00 54.34 N ATOM 181 CA LEU A 11 -4.455 0.958 -19.282 1.00 32.22 C ATOM 182 C LEU A 11 -4.098 -0.208 -20.199 1.00 12.43 C ATOM 183 O LEU A 11 -4.099 -0.071 -21.422 1.00 72.44 O ATOM 184 CB LEU A 11 -3.184 1.695 -18.856 1.00 31.51 C ATOM 185 CG LEU A 11 -2.940 3.051 -19.518 1.00 75.14 C ATOM 186 CD1 LEU A 11 -3.272 4.182 -18.557 1.00 23.30 C ATOM 187 CD2 LEU A 11 -1.500 3.160 -19.997 1.00 30.23 C ATOM 0 H LEU A 11 -5.253 -0.523 -18.028 1.00 54.34 H new ATOM 0 HA LEU A 11 -5.099 1.645 -19.832 1.00 32.22 H new ATOM 0 HB2 LEU A 11 -3.218 1.841 -17.776 1.00 31.51 H new ATOM 0 HB3 LEU A 11 -2.328 1.052 -19.064 1.00 31.51 H new ATOM 0 HG LEU A 11 -3.596 3.134 -20.384 1.00 75.14 H new ATOM 0 HD11 LEU A 11 -3.092 5.139 -19.046 1.00 23.30 H new ATOM 0 HD12 LEU A 11 -4.320 4.115 -18.265 1.00 23.30 H new ATOM 0 HD13 LEU A 11 -2.642 4.103 -17.671 1.00 23.30 H new ATOM 0 HD21 LEU A 11 -1.345 4.132 -20.466 1.00 30.23 H new ATOM 0 HD22 LEU A 11 -0.825 3.055 -19.148 1.00 30.23 H new ATOM 0 HD23 LEU A 11 -1.297 2.371 -20.722 1.00 30.23 H new ATOM 199 N PHE A 12 -3.795 -1.354 -19.599 1.00 71.21 N ATOM 200 CA PHE A 12 -3.437 -2.545 -20.362 1.00 13.53 C ATOM 201 C PHE A 12 -4.685 -3.304 -20.802 1.00 35.14 C ATOM 202 O PHE A 12 -4.612 -4.220 -21.620 1.00 51.41 O ATOM 203 CB PHE A 12 -2.537 -3.459 -19.528 1.00 14.11 C ATOM 204 CG PHE A 12 -2.100 -4.697 -20.257 1.00 52.14 C ATOM 205 CD1 PHE A 12 -1.042 -4.653 -21.151 1.00 30.43 C ATOM 206 CD2 PHE A 12 -2.748 -5.904 -20.050 1.00 61.21 C ATOM 207 CE1 PHE A 12 -0.637 -5.791 -21.823 1.00 41.14 C ATOM 208 CE2 PHE A 12 -2.347 -7.045 -20.720 1.00 0.15 C ATOM 209 CZ PHE A 12 -1.291 -6.988 -21.608 1.00 50.01 C ATOM 0 H PHE A 12 -3.790 -1.484 -18.587 1.00 71.21 H new ATOM 0 HA PHE A 12 -2.894 -2.227 -21.252 1.00 13.53 H new ATOM 0 HB2 PHE A 12 -1.655 -2.900 -19.216 1.00 14.11 H new ATOM 0 HB3 PHE A 12 -3.068 -3.749 -18.621 1.00 14.11 H new ATOM 0 HD1 PHE A 12 -0.528 -3.719 -21.325 1.00 30.43 H new ATOM 0 HD2 PHE A 12 -3.575 -5.954 -19.358 1.00 61.21 H new ATOM 0 HE1 PHE A 12 0.190 -5.744 -22.516 1.00 41.14 H new ATOM 0 HE2 PHE A 12 -2.859 -7.980 -20.549 1.00 0.15 H new ATOM 0 HZ PHE A 12 -0.977 -7.878 -22.133 1.00 50.01 H new ATOM 219 N GLY A 13 -5.832 -2.917 -20.250 1.00 41.24 N ATOM 220 CA GLY A 13 -7.080 -3.571 -20.597 1.00 21.33 C ATOM 221 C GLY A 13 -8.212 -2.586 -20.807 1.00 74.01 C ATOM 222 O GLY A 13 -9.362 -2.982 -20.998 1.00 33.10 O ATOM 0 H GLY A 13 -5.918 -2.163 -19.569 1.00 41.24 H new ATOM 0 HA2 GLY A 13 -6.939 -4.157 -21.505 1.00 21.33 H new ATOM 0 HA3 GLY A 13 -7.353 -4.270 -19.806 1.00 21.33 H new ATOM 226 N VAL A 14 -7.888 -1.297 -20.771 1.00 32.44 N ATOM 227 CA VAL A 14 -8.887 -0.252 -20.958 1.00 71.12 C ATOM 228 C VAL A 14 -8.764 0.385 -22.338 1.00 23.22 C ATOM 229 O VAL A 14 -9.735 0.915 -22.878 1.00 53.12 O ATOM 230 CB VAL A 14 -8.759 0.845 -19.885 1.00 55.40 C ATOM 231 CG1 VAL A 14 -9.779 1.948 -20.125 1.00 50.41 C ATOM 232 CG2 VAL A 14 -8.922 0.251 -18.494 1.00 51.21 C ATOM 0 H VAL A 14 -6.941 -0.952 -20.614 1.00 32.44 H new ATOM 0 HA VAL A 14 -9.864 -0.727 -20.866 1.00 71.12 H new ATOM 0 HB VAL A 14 -7.763 1.282 -19.954 1.00 55.40 H new ATOM 0 HG11 VAL A 14 -9.674 2.714 -19.357 1.00 50.41 H new ATOM 0 HG12 VAL A 14 -9.611 2.392 -21.106 1.00 50.41 H new ATOM 0 HG13 VAL A 14 -10.784 1.529 -20.084 1.00 50.41 H new ATOM 0 HG21 VAL A 14 -8.829 1.040 -17.748 1.00 51.21 H new ATOM 0 HG22 VAL A 14 -9.904 -0.214 -18.410 1.00 51.21 H new ATOM 0 HG23 VAL A 14 -8.150 -0.500 -18.326 1.00 51.21 H new ATOM 242 N LEU A 15 -7.563 0.329 -22.904 1.00 32.22 N ATOM 243 CA LEU A 15 -7.312 0.900 -24.222 1.00 64.24 C ATOM 244 C LEU A 15 -7.748 -0.061 -25.324 1.00 42.21 C ATOM 245 O LEU A 15 -7.611 0.236 -26.510 1.00 72.32 O ATOM 246 CB LEU A 15 -5.827 1.235 -24.380 1.00 74.32 C ATOM 247 CG LEU A 15 -5.197 2.040 -23.244 1.00 25.14 C ATOM 248 CD1 LEU A 15 -3.682 2.054 -23.376 1.00 44.15 C ATOM 249 CD2 LEU A 15 -5.746 3.459 -23.227 1.00 24.03 C ATOM 0 H LEU A 15 -6.748 -0.106 -22.471 1.00 32.22 H new ATOM 0 HA LEU A 15 -7.897 1.816 -24.311 1.00 64.24 H new ATOM 0 HB2 LEU A 15 -5.274 0.302 -24.488 1.00 74.32 H new ATOM 0 HB3 LEU A 15 -5.697 1.791 -25.308 1.00 74.32 H new ATOM 0 HG LEU A 15 -5.454 1.561 -22.299 1.00 25.14 H new ATOM 0 HD11 LEU A 15 -3.251 2.632 -22.558 1.00 44.15 H new ATOM 0 HD12 LEU A 15 -3.304 1.032 -23.337 1.00 44.15 H new ATOM 0 HD13 LEU A 15 -3.404 2.508 -24.327 1.00 44.15 H new ATOM 0 HD21 LEU A 15 -5.286 4.017 -22.412 1.00 24.03 H new ATOM 0 HD22 LEU A 15 -5.520 3.948 -24.175 1.00 24.03 H new ATOM 0 HD23 LEU A 15 -6.826 3.430 -23.083 1.00 24.03 H new ATOM 261 N GLY A 16 -8.276 -1.213 -24.923 1.00 23.33 N ATOM 262 CA GLY A 16 -8.726 -2.199 -25.888 1.00 11.01 C ATOM 263 C GLY A 16 -9.712 -1.625 -26.886 1.00 43.22 C ATOM 264 O GLY A 16 -9.898 -2.175 -27.971 1.00 43.53 O ATOM 0 H GLY A 16 -8.400 -1.481 -23.947 1.00 23.33 H new ATOM 0 HA2 GLY A 16 -7.864 -2.600 -26.422 1.00 11.01 H new ATOM 0 HA3 GLY A 16 -9.190 -3.033 -25.361 1.00 11.01 H new ATOM 268 N ALA A 17 -10.346 -0.516 -26.518 1.00 73.53 N ATOM 269 CA ALA A 17 -11.318 0.133 -27.390 1.00 21.53 C ATOM 270 C ALA A 17 -10.735 1.393 -28.020 1.00 23.14 C ATOM 271 O ALA A 17 -11.292 1.937 -28.972 1.00 60.24 O ATOM 272 CB ALA A 17 -12.584 0.465 -26.614 1.00 4.15 C ATOM 0 H ALA A 17 -10.204 -0.049 -25.623 1.00 73.53 H new ATOM 0 HA ALA A 17 -11.569 -0.560 -28.193 1.00 21.53 H new ATOM 0 HB1 ALA A 17 -13.301 0.949 -27.277 1.00 4.15 H new ATOM 0 HB2 ALA A 17 -13.019 -0.452 -26.217 1.00 4.15 H new ATOM 0 HB3 ALA A 17 -12.341 1.137 -25.791 1.00 4.15 H new ATOM 278 N ALA A 18 -9.610 1.852 -27.480 1.00 52.34 N ATOM 279 CA ALA A 18 -8.951 3.048 -27.991 1.00 12.01 C ATOM 280 C ALA A 18 -8.014 2.708 -29.145 1.00 2.04 C ATOM 281 O ALA A 18 -7.977 3.411 -30.156 1.00 23.43 O ATOM 282 CB ALA A 18 -8.187 3.746 -26.876 1.00 11.42 C ATOM 0 H ALA A 18 -9.137 1.414 -26.690 1.00 52.34 H new ATOM 0 HA ALA A 18 -9.719 3.723 -28.368 1.00 12.01 H new ATOM 0 HB1 ALA A 18 -7.700 4.637 -27.271 1.00 11.42 H new ATOM 0 HB2 ALA A 18 -8.879 4.032 -26.084 1.00 11.42 H new ATOM 0 HB3 ALA A 18 -7.434 3.070 -26.472 1.00 11.42 H new ATOM 288 N LEU A 19 -7.257 1.628 -28.987 1.00 73.51 N ATOM 289 CA LEU A 19 -6.318 1.194 -30.016 1.00 53.42 C ATOM 290 C LEU A 19 -7.023 0.355 -31.078 1.00 4.25 C ATOM 291 O LEU A 19 -6.550 0.245 -32.209 1.00 72.53 O ATOM 292 CB LEU A 19 -5.178 0.391 -29.388 1.00 70.13 C ATOM 293 CG LEU A 19 -3.894 1.167 -29.091 1.00 73.15 C ATOM 294 CD1 LEU A 19 -3.810 1.514 -27.613 1.00 72.12 C ATOM 295 CD2 LEU A 19 -2.675 0.366 -29.523 1.00 62.44 C ATOM 0 H LEU A 19 -7.275 1.037 -28.156 1.00 73.51 H new ATOM 0 HA LEU A 19 -5.907 2.082 -30.496 1.00 53.42 H new ATOM 0 HB2 LEU A 19 -5.538 -0.046 -28.457 1.00 70.13 H new ATOM 0 HB3 LEU A 19 -4.933 -0.436 -30.054 1.00 70.13 H new ATOM 0 HG LEU A 19 -3.914 2.096 -29.661 1.00 73.15 H new ATOM 0 HD11 LEU A 19 -2.890 2.066 -27.421 1.00 72.12 H new ATOM 0 HD12 LEU A 19 -4.666 2.128 -27.334 1.00 72.12 H new ATOM 0 HD13 LEU A 19 -3.813 0.597 -27.023 1.00 72.12 H new ATOM 0 HD21 LEU A 19 -1.770 0.933 -29.304 1.00 62.44 H new ATOM 0 HD22 LEU A 19 -2.650 -0.579 -28.981 1.00 62.44 H new ATOM 0 HD23 LEU A 19 -2.730 0.169 -30.594 1.00 62.44 H new ATOM 307 N ILE A 20 -8.155 -0.232 -30.705 1.00 2.21 N ATOM 308 CA ILE A 20 -8.926 -1.058 -31.626 1.00 4.30 C ATOM 309 C ILE A 20 -10.133 -0.299 -32.166 1.00 11.10 C ATOM 310 O ILE A 20 -10.723 -0.686 -33.174 1.00 21.12 O ATOM 311 CB ILE A 20 -9.409 -2.354 -30.950 1.00 23.42 C ATOM 312 CG1 ILE A 20 -8.255 -3.026 -30.203 1.00 22.33 C ATOM 313 CG2 ILE A 20 -10.001 -3.301 -31.983 1.00 22.52 C ATOM 314 CD1 ILE A 20 -7.111 -3.440 -31.103 1.00 15.42 C ATOM 0 H ILE A 20 -8.559 -0.151 -29.772 1.00 2.21 H new ATOM 0 HA ILE A 20 -8.262 -1.314 -32.452 1.00 4.30 H new ATOM 0 HB ILE A 20 -10.186 -2.102 -30.229 1.00 23.42 H new ATOM 0 HG12 ILE A 20 -7.879 -2.342 -29.442 1.00 22.33 H new ATOM 0 HG13 ILE A 20 -8.633 -3.906 -29.682 1.00 22.33 H new ATOM 0 HG21 ILE A 20 -10.338 -4.213 -31.490 1.00 22.52 H new ATOM 0 HG22 ILE A 20 -10.847 -2.820 -32.475 1.00 22.52 H new ATOM 0 HG23 ILE A 20 -9.243 -3.549 -32.726 1.00 22.52 H new ATOM 0 HD11 ILE A 20 -6.329 -3.909 -30.505 1.00 15.42 H new ATOM 0 HD12 ILE A 20 -7.472 -4.148 -31.848 1.00 15.42 H new ATOM 0 HD13 ILE A 20 -6.706 -2.561 -31.604 1.00 15.42 H new