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 1.845 -1.890 -9.551 1.00 32.23 N ATOM 65 CA SER A 4 1.581 -2.733 -10.711 1.00 51.43 C ATOM 66 C SER A 4 0.105 -2.685 -11.093 1.00 15.30 C ATOM 67 O SER A 4 -0.241 -2.435 -12.248 1.00 72.11 O ATOM 68 CB SER A 4 1.999 -4.176 -10.426 1.00 20.32 C ATOM 69 OG SER A 4 3.364 -4.384 -10.744 1.00 23.23 O ATOM 0 HA SER A 4 2.167 -2.351 -11.547 1.00 51.43 H new ATOM 0 HB2 SER A 4 1.828 -4.406 -9.374 1.00 20.32 H new ATOM 0 HB3 SER A 4 1.379 -4.859 -11.007 1.00 20.32 H new ATOM 0 HG SER A 4 3.607 -5.314 -10.551 1.00 23.23 H new ATOM 75 N ILE A 5 -0.761 -2.926 -10.114 1.00 51.22 N ATOM 76 CA ILE A 5 -2.200 -2.909 -10.346 1.00 60.43 C ATOM 77 C ILE A 5 -2.639 -1.595 -10.983 1.00 70.34 C ATOM 78 O ILE A 5 -3.424 -1.585 -11.932 1.00 42.01 O ATOM 79 CB ILE A 5 -2.984 -3.119 -9.037 1.00 62.43 C ATOM 80 CG1 ILE A 5 -2.409 -4.303 -8.257 1.00 65.32 C ATOM 81 CG2 ILE A 5 -4.460 -3.340 -9.333 1.00 63.14 C ATOM 82 CD1 ILE A 5 -2.305 -5.572 -9.074 1.00 62.21 C ATOM 0 H ILE A 5 -0.491 -3.135 -9.153 1.00 51.22 H new ATOM 0 HA ILE A 5 -2.419 -3.731 -11.027 1.00 60.43 H new ATOM 0 HB ILE A 5 -2.886 -2.223 -8.425 1.00 62.43 H new ATOM 0 HG12 ILE A 5 -1.419 -4.037 -7.886 1.00 65.32 H new ATOM 0 HG13 ILE A 5 -3.036 -4.492 -7.385 1.00 65.32 H new ATOM 0 HG21 ILE A 5 -5.001 -3.487 -8.398 1.00 63.14 H new ATOM 0 HG22 ILE A 5 -4.861 -2.469 -9.851 1.00 63.14 H new ATOM 0 HG23 ILE A 5 -4.577 -4.222 -9.962 1.00 63.14 H new ATOM 0 HD11 ILE A 5 -1.890 -6.369 -8.457 1.00 62.21 H new ATOM 0 HD12 ILE A 5 -3.296 -5.862 -9.423 1.00 62.21 H new ATOM 0 HD13 ILE A 5 -1.654 -5.400 -9.932 1.00 62.21 H new ATOM 94 N TYR A 6 -2.126 -0.489 -10.457 1.00 14.22 N ATOM 95 CA TYR A 6 -2.466 0.832 -10.973 1.00 62.25 C ATOM 96 C TYR A 6 -1.647 1.156 -12.219 1.00 52.33 C ATOM 97 O TYR A 6 -1.805 2.219 -12.819 1.00 74.11 O ATOM 98 CB TYR A 6 -2.229 1.898 -9.902 1.00 74.23 C ATOM 99 CG TYR A 6 -3.474 2.673 -9.534 1.00 34.41 C ATOM 100 CD1 TYR A 6 -4.494 2.079 -8.801 1.00 14.44 C ATOM 101 CD2 TYR A 6 -3.630 3.999 -9.919 1.00 31.33 C ATOM 102 CE1 TYR A 6 -5.634 2.783 -8.463 1.00 2.54 C ATOM 103 CE2 TYR A 6 -4.765 4.711 -9.584 1.00 15.01 C ATOM 104 CZ TYR A 6 -5.765 4.099 -8.856 1.00 64.13 C ATOM 105 OH TYR A 6 -6.898 4.804 -8.520 1.00 45.14 O ATOM 0 H TYR A 6 -1.473 -0.480 -9.673 1.00 14.22 H new ATOM 0 HA TYR A 6 -3.522 0.828 -11.244 1.00 62.25 H new ATOM 0 HB2 TYR A 6 -1.831 1.420 -9.007 1.00 74.23 H new ATOM 0 HB3 TYR A 6 -1.469 2.594 -10.256 1.00 74.23 H new ATOM 0 HD1 TYR A 6 -4.394 1.050 -8.490 1.00 14.44 H new ATOM 0 HD2 TYR A 6 -2.850 4.481 -10.490 1.00 31.33 H new ATOM 0 HE1 TYR A 6 -6.418 2.306 -7.894 1.00 2.54 H new ATOM 0 HE2 TYR A 6 -4.869 5.741 -9.890 1.00 15.01 H new ATOM 0 HH TYR A 6 -6.832 5.716 -8.872 1.00 45.14 H new ATOM 115 N GLU A 7 -0.772 0.231 -12.602 1.00 52.50 N ATOM 116 CA GLU A 7 0.072 0.419 -13.776 1.00 72.23 C ATOM 117 C GLU A 7 -0.475 -0.360 -14.969 1.00 60.11 C ATOM 118 O GLU A 7 -0.348 0.070 -16.116 1.00 21.13 O ATOM 119 CB GLU A 7 1.505 -0.025 -13.477 1.00 44.34 C ATOM 120 CG GLU A 7 2.502 1.122 -13.440 1.00 71.21 C ATOM 121 CD GLU A 7 3.140 1.384 -14.790 1.00 43.13 C ATOM 122 OE1 GLU A 7 2.711 0.756 -15.781 1.00 22.33 O ATOM 123 OE2 GLU A 7 4.068 2.217 -14.857 1.00 24.33 O ATOM 0 H GLU A 7 -0.629 -0.655 -12.117 1.00 52.50 H new ATOM 0 HA GLU A 7 0.073 1.480 -14.026 1.00 72.23 H new ATOM 0 HB2 GLU A 7 1.524 -0.543 -12.518 1.00 44.34 H new ATOM 0 HB3 GLU A 7 1.819 -0.744 -14.233 1.00 44.34 H new ATOM 0 HG2 GLU A 7 1.997 2.026 -13.099 1.00 71.21 H new ATOM 0 HG3 GLU A 7 3.281 0.898 -12.711 1.00 71.21 H new ATOM 130 N ARG A 8 -1.083 -1.508 -14.690 1.00 60.50 N ATOM 131 CA ARG A 8 -1.648 -2.349 -15.739 1.00 44.31 C ATOM 132 C ARG A 8 -3.083 -1.937 -16.052 1.00 51.31 C ATOM 133 O ARG A 8 -3.658 -2.362 -17.054 1.00 61.51 O ATOM 134 CB ARG A 8 -1.608 -3.820 -15.321 1.00 4.33 C ATOM 135 CG ARG A 8 -2.645 -4.183 -14.271 1.00 10.31 C ATOM 136 CD ARG A 8 -2.608 -5.667 -13.941 1.00 52.22 C ATOM 137 NE ARG A 8 -3.874 -6.327 -14.249 1.00 20.35 N ATOM 138 CZ ARG A 8 -4.160 -7.573 -13.885 1.00 52.45 C ATOM 139 NH1 ARG A 8 -3.275 -8.288 -13.205 1.00 74.33 N ATOM 140 NH2 ARG A 8 -5.334 -8.104 -14.202 1.00 70.13 N ATOM 0 H ARG A 8 -1.197 -1.877 -13.746 1.00 60.50 H new ATOM 0 HA ARG A 8 -1.046 -2.218 -16.638 1.00 44.31 H new ATOM 0 HB2 ARG A 8 -1.761 -4.444 -16.202 1.00 4.33 H new ATOM 0 HB3 ARG A 8 -0.616 -4.052 -14.935 1.00 4.33 H new ATOM 0 HG2 ARG A 8 -2.466 -3.603 -13.366 1.00 10.31 H new ATOM 0 HG3 ARG A 8 -3.638 -3.914 -14.631 1.00 10.31 H new ATOM 0 HD2 ARG A 8 -1.805 -6.144 -14.503 1.00 52.22 H new ATOM 0 HD3 ARG A 8 -2.379 -5.798 -12.883 1.00 52.22 H new ATOM 0 HE ARG A 8 -4.576 -5.804 -14.772 1.00 20.35 H new ATOM 0 HH11 ARG A 8 -2.372 -7.882 -12.960 1.00 74.33 H new ATOM 0 HH12 ARG A 8 -3.497 -9.244 -12.927 1.00 74.33 H new ATOM 0 HH21 ARG A 8 -6.017 -7.556 -14.725 1.00 70.13 H new ATOM 0 HH22 ARG A 8 -5.553 -9.060 -13.923 1.00 70.13 H new ATOM 154 N VAL A 9 -3.657 -1.106 -15.188 1.00 2.25 N ATOM 155 CA VAL A 9 -5.025 -0.636 -15.372 1.00 5.34 C ATOM 156 C VAL A 9 -5.057 0.862 -15.655 1.00 74.13 C ATOM 157 O VAL A 9 -5.727 1.313 -16.584 1.00 44.40 O ATOM 158 CB VAL A 9 -5.891 -0.931 -14.133 1.00 71.51 C ATOM 159 CG1 VAL A 9 -7.330 -0.499 -14.372 1.00 4.40 C ATOM 160 CG2 VAL A 9 -5.822 -2.409 -13.776 1.00 15.42 C ATOM 0 H VAL A 9 -3.196 -0.744 -14.353 1.00 2.25 H new ATOM 0 HA VAL A 9 -5.433 -1.174 -16.228 1.00 5.34 H new ATOM 0 HB VAL A 9 -5.500 -0.358 -13.292 1.00 71.51 H new ATOM 0 HG11 VAL A 9 -7.927 -0.715 -13.486 1.00 4.40 H new ATOM 0 HG12 VAL A 9 -7.359 0.571 -14.577 1.00 4.40 H new ATOM 0 HG13 VAL A 9 -7.736 -1.043 -15.225 1.00 4.40 H new ATOM 0 HG21 VAL A 9 -6.439 -2.601 -12.898 1.00 15.42 H new ATOM 0 HG22 VAL A 9 -6.188 -3.003 -14.614 1.00 15.42 H new ATOM 0 HG23 VAL A 9 -4.789 -2.683 -13.560 1.00 15.42 H new ATOM 170 N ALA A 10 -4.329 1.627 -14.849 1.00 15.42 N ATOM 171 CA ALA A 10 -4.273 3.074 -15.015 1.00 10.54 C ATOM 172 C ALA A 10 -3.123 3.478 -15.931 1.00 70.44 C ATOM 173 O ALA A 10 -2.368 4.402 -15.628 1.00 12.43 O ATOM 174 CB ALA A 10 -4.135 3.756 -13.661 1.00 72.21 C ATOM 0 H ALA A 10 -3.770 1.269 -14.075 1.00 15.42 H new ATOM 0 HA ALA A 10 -5.204 3.397 -15.480 1.00 10.54 H new ATOM 0 HB1 ALA A 10 -4.094 4.836 -13.800 1.00 72.21 H new ATOM 0 HB2 ALA A 10 -4.992 3.503 -13.037 1.00 72.21 H new ATOM 0 HB3 ALA A 10 -3.220 3.418 -13.175 1.00 72.21 H new ATOM 180 N LEU A 11 -2.994 2.778 -17.053 1.00 52.24 N ATOM 181 CA LEU A 11 -1.935 3.063 -18.015 1.00 61.01 C ATOM 182 C LEU A 11 -2.014 2.116 -19.208 1.00 42.24 C ATOM 183 O LEU A 11 -1.683 2.490 -20.334 1.00 24.02 O ATOM 184 CB LEU A 11 -0.565 2.944 -17.345 1.00 30.02 C ATOM 185 CG LEU A 11 0.394 4.114 -17.566 1.00 23.11 C ATOM 186 CD1 LEU A 11 0.367 5.059 -16.375 1.00 54.40 C ATOM 187 CD2 LEU A 11 1.807 3.606 -17.813 1.00 22.31 C ATOM 0 H LEU A 11 -3.609 2.009 -17.319 1.00 52.24 H new ATOM 0 HA LEU A 11 -2.069 4.083 -18.375 1.00 61.01 H new ATOM 0 HB2 LEU A 11 -0.717 2.822 -16.272 1.00 30.02 H new ATOM 0 HB3 LEU A 11 -0.085 2.034 -17.704 1.00 30.02 H new ATOM 0 HG LEU A 11 0.067 4.664 -18.448 1.00 23.11 H new ATOM 0 HD11 LEU A 11 1.056 5.885 -16.551 1.00 54.40 H new ATOM 0 HD12 LEU A 11 -0.642 5.449 -16.243 1.00 54.40 H new ATOM 0 HD13 LEU A 11 0.668 4.521 -15.476 1.00 54.40 H new ATOM 0 HD21 LEU A 11 2.476 4.452 -17.968 1.00 22.31 H new ATOM 0 HD22 LEU A 11 2.143 3.031 -16.950 1.00 22.31 H new ATOM 0 HD23 LEU A 11 1.815 2.970 -18.698 1.00 22.31 H new ATOM 199 N PHE A 12 -2.456 0.889 -18.955 1.00 55.02 N ATOM 200 CA PHE A 12 -2.580 -0.112 -20.009 1.00 15.52 C ATOM 201 C PHE A 12 -3.975 -0.080 -20.627 1.00 70.13 C ATOM 202 O PHE A 12 -4.223 -0.704 -21.658 1.00 51.12 O ATOM 203 CB PHE A 12 -2.288 -1.507 -19.453 1.00 50.12 C ATOM 204 CG PHE A 12 -1.399 -2.331 -20.340 1.00 2.10 C ATOM 205 CD1 PHE A 12 -0.161 -1.852 -20.740 1.00 35.23 C ATOM 206 CD2 PHE A 12 -1.800 -3.584 -20.773 1.00 70.24 C ATOM 207 CE1 PHE A 12 0.658 -2.608 -21.556 1.00 62.23 C ATOM 208 CE2 PHE A 12 -0.984 -4.345 -21.590 1.00 13.02 C ATOM 209 CZ PHE A 12 0.247 -3.857 -21.981 1.00 12.42 C ATOM 0 H PHE A 12 -2.734 0.563 -18.029 1.00 55.02 H new ATOM 0 HA PHE A 12 -1.852 0.122 -20.786 1.00 15.52 H new ATOM 0 HB2 PHE A 12 -1.820 -1.409 -18.473 1.00 50.12 H new ATOM 0 HB3 PHE A 12 -3.230 -2.035 -19.305 1.00 50.12 H new ATOM 0 HD1 PHE A 12 0.167 -0.877 -20.410 1.00 35.23 H new ATOM 0 HD2 PHE A 12 -2.761 -3.971 -20.469 1.00 70.24 H new ATOM 0 HE1 PHE A 12 1.620 -2.223 -21.862 1.00 62.23 H new ATOM 0 HE2 PHE A 12 -1.309 -5.320 -21.922 1.00 13.02 H new ATOM 0 HZ PHE A 12 0.887 -4.450 -22.617 1.00 12.42 H new ATOM 219 N GLY A 13 -4.883 0.652 -19.988 1.00 71.54 N ATOM 220 CA GLY A 13 -6.242 0.751 -20.489 1.00 64.30 C ATOM 221 C GLY A 13 -6.729 2.184 -20.563 1.00 11.11 C ATOM 222 O GLY A 13 -7.866 2.441 -20.959 1.00 42.44 O ATOM 0 H GLY A 13 -4.702 1.178 -19.133 1.00 71.54 H new ATOM 0 HA2 GLY A 13 -6.294 0.301 -21.480 1.00 64.30 H new ATOM 0 HA3 GLY A 13 -6.907 0.177 -19.843 1.00 64.30 H new ATOM 226 N VAL A 14 -5.868 3.121 -20.179 1.00 1.03 N ATOM 227 CA VAL A 14 -6.217 4.536 -20.203 1.00 10.44 C ATOM 228 C VAL A 14 -5.869 5.166 -21.547 1.00 30.41 C ATOM 229 O VAL A 14 -6.398 6.218 -21.908 1.00 31.20 O ATOM 230 CB VAL A 14 -5.496 5.311 -19.084 1.00 11.35 C ATOM 231 CG1 VAL A 14 -5.947 6.764 -19.063 1.00 73.25 C ATOM 232 CG2 VAL A 14 -5.740 4.650 -17.736 1.00 34.15 C ATOM 0 H VAL A 14 -4.923 2.925 -19.847 1.00 1.03 H new ATOM 0 HA VAL A 14 -7.293 4.599 -20.044 1.00 10.44 H new ATOM 0 HB VAL A 14 -4.425 5.291 -19.285 1.00 11.35 H new ATOM 0 HG11 VAL A 14 -5.427 7.295 -18.266 1.00 73.25 H new ATOM 0 HG12 VAL A 14 -5.716 7.231 -20.021 1.00 73.25 H new ATOM 0 HG13 VAL A 14 -7.022 6.809 -18.887 1.00 73.25 H new ATOM 0 HG21 VAL A 14 -5.223 5.211 -16.957 1.00 34.15 H new ATOM 0 HG22 VAL A 14 -6.809 4.637 -17.525 1.00 34.15 H new ATOM 0 HG23 VAL A 14 -5.362 3.628 -17.758 1.00 34.15 H new ATOM 242 N LEU A 15 -4.976 4.515 -22.285 1.00 15.01 N ATOM 243 CA LEU A 15 -4.557 5.010 -23.591 1.00 52.25 C ATOM 244 C LEU A 15 -5.268 4.259 -24.712 1.00 72.34 C ATOM 245 O LEU A 15 -5.078 4.556 -25.891 1.00 23.21 O ATOM 246 CB LEU A 15 -3.042 4.871 -23.749 1.00 71.35 C ATOM 247 CG LEU A 15 -2.424 3.589 -23.190 1.00 72.43 C ATOM 248 CD1 LEU A 15 -2.982 2.370 -23.908 1.00 74.23 C ATOM 249 CD2 LEU A 15 -0.908 3.632 -23.309 1.00 63.30 C ATOM 0 H LEU A 15 -4.529 3.643 -22.001 1.00 15.01 H new ATOM 0 HA LEU A 15 -4.828 6.064 -23.657 1.00 52.25 H new ATOM 0 HB2 LEU A 15 -2.800 4.935 -24.810 1.00 71.35 H new ATOM 0 HB3 LEU A 15 -2.566 5.722 -23.262 1.00 71.35 H new ATOM 0 HG LEU A 15 -2.684 3.514 -22.134 1.00 72.43 H new ATOM 0 HD11 LEU A 15 -2.531 1.467 -23.497 1.00 74.23 H new ATOM 0 HD12 LEU A 15 -4.063 2.330 -23.771 1.00 74.23 H new ATOM 0 HD13 LEU A 15 -2.753 2.438 -24.972 1.00 74.23 H new ATOM 0 HD21 LEU A 15 -0.485 2.712 -22.906 1.00 63.30 H new ATOM 0 HD22 LEU A 15 -0.628 3.731 -24.358 1.00 63.30 H new ATOM 0 HD23 LEU A 15 -0.523 4.484 -22.748 1.00 63.30 H new ATOM 261 N GLY A 16 -6.091 3.284 -24.336 1.00 3.21 N ATOM 262 CA GLY A 16 -6.820 2.507 -25.321 1.00 64.30 C ATOM 263 C GLY A 16 -7.650 3.375 -26.246 1.00 24.40 C ATOM 264 O GLY A 16 -8.035 2.944 -27.332 1.00 62.15 O ATOM 0 H GLY A 16 -6.265 3.019 -23.367 1.00 3.21 H new ATOM 0 HA2 GLY A 16 -6.115 1.922 -25.912 1.00 64.30 H new ATOM 0 HA3 GLY A 16 -7.472 1.799 -24.810 1.00 64.30 H new ATOM 268 N ALA A 17 -7.927 4.600 -25.814 1.00 12.41 N ATOM 269 CA ALA A 17 -8.717 5.531 -26.611 1.00 64.11 C ATOM 270 C ALA A 17 -7.868 6.706 -27.084 1.00 65.11 C ATOM 271 O ALA A 17 -8.351 7.587 -27.794 1.00 11.21 O ATOM 272 CB ALA A 17 -9.912 6.029 -25.812 1.00 24.33 C ATOM 0 H ALA A 17 -7.616 4.972 -24.916 1.00 12.41 H new ATOM 0 HA ALA A 17 -9.079 5.000 -27.491 1.00 64.11 H new ATOM 0 HB1 ALA A 17 -10.492 6.723 -26.420 1.00 24.33 H new ATOM 0 HB2 ALA A 17 -10.539 5.183 -25.529 1.00 24.33 H new ATOM 0 HB3 ALA A 17 -9.562 6.538 -24.914 1.00 24.33 H new ATOM 278 N ALA A 18 -6.600 6.712 -26.685 1.00 42.25 N ATOM 279 CA ALA A 18 -5.683 7.778 -27.070 1.00 54.50 C ATOM 280 C ALA A 18 -4.859 7.381 -28.290 1.00 21.44 C ATOM 281 O ALA A 18 -4.612 8.197 -29.178 1.00 42.21 O ATOM 282 CB ALA A 18 -4.770 8.135 -25.906 1.00 70.44 C ATOM 0 H ALA A 18 -6.185 5.991 -26.095 1.00 42.25 H new ATOM 0 HA ALA A 18 -6.275 8.654 -27.335 1.00 54.50 H new ATOM 0 HB1 ALA A 18 -4.091 8.932 -26.208 1.00 70.44 H new ATOM 0 HB2 ALA A 18 -5.372 8.471 -25.062 1.00 70.44 H new ATOM 0 HB3 ALA A 18 -4.193 7.258 -25.614 1.00 70.44 H new ATOM 288 N LEU A 19 -4.435 6.122 -28.326 1.00 40.22 N ATOM 289 CA LEU A 19 -3.637 5.616 -29.437 1.00 61.34 C ATOM 290 C LEU A 19 -4.514 4.884 -30.449 1.00 2.53 C ATOM 291 O LEU A 19 -4.160 4.769 -31.623 1.00 12.14 O ATOM 292 CB LEU A 19 -2.544 4.678 -28.921 1.00 12.24 C ATOM 293 CG LEU A 19 -1.121 4.985 -29.387 1.00 62.24 C ATOM 294 CD1 LEU A 19 -1.049 4.999 -30.906 1.00 64.15 C ATOM 295 CD2 LEU A 19 -0.647 6.314 -28.817 1.00 21.52 C ATOM 0 H LEU A 19 -4.631 5.434 -27.599 1.00 40.22 H new ATOM 0 HA LEU A 19 -3.172 6.467 -29.934 1.00 61.34 H new ATOM 0 HB2 LEU A 19 -2.560 4.698 -27.831 1.00 12.24 H new ATOM 0 HB3 LEU A 19 -2.793 3.661 -29.225 1.00 12.24 H new ATOM 0 HG LEU A 19 -0.461 4.199 -29.019 1.00 62.24 H new ATOM 0 HD11 LEU A 19 -0.029 5.219 -31.220 1.00 64.15 H new ATOM 0 HD12 LEU A 19 -1.345 4.024 -31.293 1.00 64.15 H new ATOM 0 HD13 LEU A 19 -1.721 5.764 -31.295 1.00 64.15 H new ATOM 0 HD21 LEU A 19 0.368 6.516 -29.160 1.00 21.52 H new ATOM 0 HD22 LEU A 19 -1.309 7.111 -29.154 1.00 21.52 H new ATOM 0 HD23 LEU A 19 -0.660 6.268 -27.728 1.00 21.52 H new ATOM 307 N ILE A 20 -5.659 4.394 -29.986 1.00 41.50 N ATOM 308 CA ILE A 20 -6.588 3.678 -30.851 1.00 64.32 C ATOM 309 C ILE A 20 -7.921 4.410 -30.952 1.00 35.30 C ATOM 310 O ILE A 20 -8.682 4.209 -31.898 1.00 21.41 O ATOM 311 CB ILE A 20 -6.838 2.245 -30.344 1.00 41.21 C ATOM 312 CG1 ILE A 20 -5.511 1.556 -30.022 1.00 24.40 C ATOM 313 CG2 ILE A 20 -7.619 1.447 -31.377 1.00 20.40 C ATOM 314 CD1 ILE A 20 -5.675 0.157 -29.469 1.00 43.04 C ATOM 0 H ILE A 20 -5.965 4.480 -29.017 1.00 41.50 H new ATOM 0 HA ILE A 20 -6.128 3.630 -31.838 1.00 64.32 H new ATOM 0 HB ILE A 20 -7.430 2.296 -29.430 1.00 41.21 H new ATOM 0 HG12 ILE A 20 -4.905 1.512 -30.927 1.00 24.40 H new ATOM 0 HG13 ILE A 20 -4.962 2.161 -29.300 1.00 24.40 H new ATOM 0 HG21 ILE A 20 -7.788 0.437 -31.005 1.00 20.40 H new ATOM 0 HG22 ILE A 20 -8.578 1.931 -31.561 1.00 20.40 H new ATOM 0 HG23 ILE A 20 -7.051 1.401 -32.306 1.00 20.40 H new ATOM 0 HD11 ILE A 20 -4.694 -0.270 -29.264 1.00 43.04 H new ATOM 0 HD12 ILE A 20 -6.254 0.196 -28.546 1.00 43.04 H new ATOM 0 HD13 ILE A 20 -6.196 -0.464 -30.198 1.00 43.04 H new