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 1.203 -0.756 -8.448 1.00 41.53 N ATOM 65 CA SER A 4 1.663 -0.628 -9.826 1.00 74.23 C ATOM 66 C SER A 4 0.518 -0.873 -10.805 1.00 63.13 C ATOM 67 O SER A 4 0.483 -0.296 -11.893 1.00 24.23 O ATOM 68 CB SER A 4 2.802 -1.612 -10.099 1.00 72.23 C ATOM 69 OG SER A 4 4.046 -1.082 -9.675 1.00 72.52 O ATOM 0 HA SER A 4 2.029 0.389 -9.969 1.00 74.23 H new ATOM 0 HB2 SER A 4 2.608 -2.551 -9.581 1.00 72.23 H new ATOM 0 HB3 SER A 4 2.844 -1.838 -11.164 1.00 72.23 H new ATOM 0 HG SER A 4 4.758 -1.730 -9.859 1.00 72.52 H new ATOM 75 N ILE A 5 -0.415 -1.732 -10.411 1.00 73.32 N ATOM 76 CA ILE A 5 -1.562 -2.053 -11.253 1.00 24.24 C ATOM 77 C ILE A 5 -2.291 -0.789 -11.693 1.00 50.34 C ATOM 78 O ILE A 5 -2.893 -0.749 -12.767 1.00 2.12 O ATOM 79 CB ILE A 5 -2.554 -2.977 -10.523 1.00 34.21 C ATOM 80 CG1 ILE A 5 -3.587 -3.531 -11.507 1.00 22.11 C ATOM 81 CG2 ILE A 5 -3.242 -2.228 -9.391 1.00 41.34 C ATOM 82 CD1 ILE A 5 -3.058 -4.657 -12.368 1.00 43.50 C ATOM 0 H ILE A 5 -0.400 -2.219 -9.515 1.00 73.32 H new ATOM 0 HA ILE A 5 -1.175 -2.570 -12.131 1.00 24.24 H new ATOM 0 HB ILE A 5 -2.001 -3.813 -10.096 1.00 34.21 H new ATOM 0 HG12 ILE A 5 -4.453 -3.887 -10.950 1.00 22.11 H new ATOM 0 HG13 ILE A 5 -3.933 -2.723 -12.152 1.00 22.11 H new ATOM 0 HG21 ILE A 5 -3.940 -2.895 -8.885 1.00 41.34 H new ATOM 0 HG22 ILE A 5 -2.494 -1.877 -8.679 1.00 41.34 H new ATOM 0 HG23 ILE A 5 -3.785 -1.374 -9.797 1.00 41.34 H new ATOM 0 HD11 ILE A 5 -3.844 -5.000 -13.041 1.00 43.50 H new ATOM 0 HD12 ILE A 5 -2.210 -4.300 -12.952 1.00 43.50 H new ATOM 0 HD13 ILE A 5 -2.739 -5.482 -11.732 1.00 43.50 H new ATOM 94 N TYR A 6 -2.232 0.243 -10.859 1.00 2.01 N ATOM 95 CA TYR A 6 -2.887 1.510 -11.162 1.00 32.31 C ATOM 96 C TYR A 6 -1.861 2.587 -11.500 1.00 11.04 C ATOM 97 O TYR A 6 -2.213 3.666 -11.974 1.00 45.53 O ATOM 98 CB TYR A 6 -3.745 1.960 -9.978 1.00 71.03 C ATOM 99 CG TYR A 6 -5.205 2.147 -10.325 1.00 21.10 C ATOM 100 CD1 TYR A 6 -6.023 1.055 -10.584 1.00 34.42 C ATOM 101 CD2 TYR A 6 -5.766 3.416 -10.393 1.00 1.43 C ATOM 102 CE1 TYR A 6 -7.357 1.221 -10.902 1.00 34.13 C ATOM 103 CE2 TYR A 6 -7.099 3.592 -10.708 1.00 53.24 C ATOM 104 CZ TYR A 6 -7.891 2.492 -10.962 1.00 63.55 C ATOM 105 OH TYR A 6 -9.219 2.661 -11.277 1.00 55.44 O ATOM 0 H TYR A 6 -1.737 0.227 -9.967 1.00 2.01 H new ATOM 0 HA TYR A 6 -3.528 1.360 -12.031 1.00 32.31 H new ATOM 0 HB2 TYR A 6 -3.662 1.223 -9.179 1.00 71.03 H new ATOM 0 HB3 TYR A 6 -3.349 2.898 -9.589 1.00 71.03 H new ATOM 0 HD1 TYR A 6 -5.609 0.059 -10.536 1.00 34.42 H new ATOM 0 HD2 TYR A 6 -5.149 4.280 -10.196 1.00 1.43 H new ATOM 0 HE1 TYR A 6 -7.979 0.361 -11.103 1.00 34.13 H new ATOM 0 HE2 TYR A 6 -7.519 4.586 -10.755 1.00 53.24 H new ATOM 0 HH TYR A 6 -9.436 3.617 -11.276 1.00 55.44 H new ATOM 115 N GLU A 7 -0.591 2.284 -11.251 1.00 62.23 N ATOM 116 CA GLU A 7 0.487 3.226 -11.529 1.00 21.12 C ATOM 117 C GLU A 7 0.978 3.083 -12.967 1.00 13.23 C ATOM 118 O GLU A 7 1.481 4.038 -13.559 1.00 63.54 O ATOM 119 CB GLU A 7 1.649 3.006 -10.558 1.00 11.23 C ATOM 120 CG GLU A 7 2.059 4.261 -9.806 1.00 4.22 C ATOM 121 CD GLU A 7 3.557 4.342 -9.580 1.00 14.33 C ATOM 122 OE1 GLU A 7 4.044 3.723 -8.611 1.00 1.12 O ATOM 123 OE2 GLU A 7 4.241 5.025 -10.371 1.00 34.32 O ATOM 0 H GLU A 7 -0.283 1.395 -10.858 1.00 62.23 H new ATOM 0 HA GLU A 7 0.097 4.235 -11.395 1.00 21.12 H new ATOM 0 HB2 GLU A 7 1.370 2.236 -9.839 1.00 11.23 H new ATOM 0 HB3 GLU A 7 2.508 2.628 -11.112 1.00 11.23 H new ATOM 0 HG2 GLU A 7 1.731 5.138 -10.364 1.00 4.22 H new ATOM 0 HG3 GLU A 7 1.548 4.287 -8.844 1.00 4.22 H new ATOM 130 N ARG A 8 0.827 1.885 -13.521 1.00 23.42 N ATOM 131 CA ARG A 8 1.256 1.616 -14.888 1.00 23.30 C ATOM 132 C ARG A 8 0.163 1.991 -15.884 1.00 61.54 C ATOM 133 O ARG A 8 0.438 2.569 -16.936 1.00 25.13 O ATOM 134 CB ARG A 8 1.623 0.139 -15.049 1.00 5.42 C ATOM 135 CG ARG A 8 0.475 -0.810 -14.751 1.00 14.04 C ATOM 136 CD ARG A 8 0.968 -2.099 -14.112 1.00 3.32 C ATOM 137 NE ARG A 8 0.679 -3.266 -14.941 1.00 4.05 N ATOM 138 CZ ARG A 8 1.395 -3.606 -16.007 1.00 3.34 C ATOM 139 NH1 ARG A 8 2.437 -2.871 -16.371 1.00 61.22 N ATOM 140 NH2 ARG A 8 1.070 -4.683 -16.710 1.00 52.32 N ATOM 0 H ARG A 8 0.411 1.085 -13.044 1.00 23.42 H new ATOM 0 HA ARG A 8 2.136 2.226 -15.093 1.00 23.30 H new ATOM 0 HB2 ARG A 8 1.969 -0.032 -16.069 1.00 5.42 H new ATOM 0 HB3 ARG A 8 2.457 -0.094 -14.387 1.00 5.42 H new ATOM 0 HG2 ARG A 8 -0.238 -0.323 -14.086 1.00 14.04 H new ATOM 0 HG3 ARG A 8 -0.057 -1.041 -15.674 1.00 14.04 H new ATOM 0 HD2 ARG A 8 2.043 -2.032 -13.943 1.00 3.32 H new ATOM 0 HD3 ARG A 8 0.499 -2.222 -13.136 1.00 3.32 H new ATOM 0 HE ARG A 8 -0.116 -3.852 -14.688 1.00 4.05 H new ATOM 0 HH11 ARG A 8 2.690 -2.043 -15.832 1.00 61.22 H new ATOM 0 HH12 ARG A 8 2.985 -3.134 -17.190 1.00 61.22 H new ATOM 0 HH21 ARG A 8 0.270 -5.251 -16.432 1.00 52.32 H new ATOM 0 HH22 ARG A 8 1.620 -4.943 -17.528 1.00 52.32 H new ATOM 154 N VAL A 9 -1.078 1.656 -15.547 1.00 13.34 N ATOM 155 CA VAL A 9 -2.213 1.958 -16.411 1.00 32.02 C ATOM 156 C VAL A 9 -2.277 3.446 -16.734 1.00 53.44 C ATOM 157 O VAL A 9 -2.870 3.850 -17.734 1.00 74.43 O ATOM 158 CB VAL A 9 -3.542 1.527 -15.763 1.00 14.14 C ATOM 159 CG1 VAL A 9 -4.717 1.902 -16.653 1.00 71.22 C ATOM 160 CG2 VAL A 9 -3.535 0.033 -15.476 1.00 52.11 C ATOM 0 H VAL A 9 -1.323 1.175 -14.682 1.00 13.34 H new ATOM 0 HA VAL A 9 -2.067 1.395 -17.333 1.00 32.02 H new ATOM 0 HB VAL A 9 -3.652 2.055 -14.816 1.00 14.14 H new ATOM 0 HG11 VAL A 9 -5.647 1.589 -16.178 1.00 71.22 H new ATOM 0 HG12 VAL A 9 -4.731 2.982 -16.802 1.00 71.22 H new ATOM 0 HG13 VAL A 9 -4.616 1.404 -17.617 1.00 71.22 H new ATOM 0 HG21 VAL A 9 -4.482 -0.254 -15.018 1.00 52.11 H new ATOM 0 HG22 VAL A 9 -3.401 -0.516 -16.408 1.00 52.11 H new ATOM 0 HG23 VAL A 9 -2.717 -0.203 -14.796 1.00 52.11 H new ATOM 170 N ALA A 10 -1.662 4.259 -15.881 1.00 63.34 N ATOM 171 CA ALA A 10 -1.646 5.703 -16.078 1.00 34.03 C ATOM 172 C ALA A 10 -0.817 6.082 -17.300 1.00 0.11 C ATOM 173 O ALA A 10 -0.806 7.240 -17.721 1.00 21.32 O ATOM 174 CB ALA A 10 -1.109 6.399 -14.836 1.00 63.30 C ATOM 0 H ALA A 10 -1.168 3.942 -15.047 1.00 63.34 H new ATOM 0 HA ALA A 10 -2.670 6.032 -16.251 1.00 34.03 H new ATOM 0 HB1 ALA A 10 -1.103 7.477 -14.997 1.00 63.30 H new ATOM 0 HB2 ALA A 10 -1.745 6.163 -13.983 1.00 63.30 H new ATOM 0 HB3 ALA A 10 -0.094 6.056 -14.637 1.00 63.30 H new ATOM 180 N LEU A 11 -0.123 5.101 -17.865 1.00 61.25 N ATOM 181 CA LEU A 11 0.711 5.332 -19.040 1.00 71.21 C ATOM 182 C LEU A 11 0.501 4.237 -20.081 1.00 31.42 C ATOM 183 O LEU A 11 0.580 4.486 -21.284 1.00 21.50 O ATOM 184 CB LEU A 11 2.186 5.394 -18.639 1.00 33.22 C ATOM 185 CG LEU A 11 3.089 6.247 -19.531 1.00 34.24 C ATOM 186 CD1 LEU A 11 2.779 7.724 -19.346 1.00 4.32 C ATOM 187 CD2 LEU A 11 4.554 5.965 -19.231 1.00 53.01 C ATOM 0 H LEU A 11 -0.121 4.138 -17.529 1.00 61.25 H new ATOM 0 HA LEU A 11 0.420 6.286 -19.479 1.00 71.21 H new ATOM 0 HB2 LEU A 11 2.249 5.777 -17.620 1.00 33.22 H new ATOM 0 HB3 LEU A 11 2.580 4.378 -18.623 1.00 33.22 H new ATOM 0 HG LEU A 11 2.895 5.984 -20.571 1.00 34.24 H new ATOM 0 HD11 LEU A 11 3.431 8.316 -19.988 1.00 4.32 H new ATOM 0 HD12 LEU A 11 1.739 7.913 -19.611 1.00 4.32 H new ATOM 0 HD13 LEU A 11 2.945 8.003 -18.305 1.00 4.32 H new ATOM 0 HD21 LEU A 11 5.182 6.581 -19.875 1.00 53.01 H new ATOM 0 HD22 LEU A 11 4.763 6.200 -18.187 1.00 53.01 H new ATOM 0 HD23 LEU A 11 4.767 4.912 -19.416 1.00 53.01 H new ATOM 199 N PHE A 12 0.231 3.024 -19.610 1.00 32.34 N ATOM 200 CA PHE A 12 0.008 1.890 -20.499 1.00 52.13 C ATOM 201 C PHE A 12 -1.464 1.784 -20.886 1.00 74.15 C ATOM 202 O PHE A 12 -1.814 1.124 -21.864 1.00 55.31 O ATOM 203 CB PHE A 12 0.466 0.592 -19.831 1.00 11.20 C ATOM 204 CG PHE A 12 0.087 -0.643 -20.597 1.00 43.24 C ATOM 205 CD1 PHE A 12 0.767 -0.993 -21.753 1.00 53.41 C ATOM 206 CD2 PHE A 12 -0.949 -1.454 -20.162 1.00 44.32 C ATOM 207 CE1 PHE A 12 0.421 -2.129 -22.461 1.00 1.44 C ATOM 208 CE2 PHE A 12 -1.298 -2.591 -20.865 1.00 74.12 C ATOM 209 CZ PHE A 12 -0.614 -2.928 -22.016 1.00 64.34 C ATOM 0 H PHE A 12 0.161 2.801 -18.617 1.00 32.34 H new ATOM 0 HA PHE A 12 0.593 2.050 -21.404 1.00 52.13 H new ATOM 0 HB2 PHE A 12 1.549 0.617 -19.711 1.00 11.20 H new ATOM 0 HB3 PHE A 12 0.036 0.536 -18.831 1.00 11.20 H new ATOM 0 HD1 PHE A 12 1.577 -0.371 -22.105 1.00 53.41 H new ATOM 0 HD2 PHE A 12 -1.489 -1.194 -19.264 1.00 44.32 H new ATOM 0 HE1 PHE A 12 0.959 -2.391 -23.360 1.00 1.44 H new ATOM 0 HE2 PHE A 12 -2.106 -3.216 -20.514 1.00 74.12 H new ATOM 0 HZ PHE A 12 -0.888 -3.815 -22.568 1.00 64.34 H new ATOM 219 N GLY A 13 -2.323 2.439 -20.111 1.00 31.34 N ATOM 220 CA GLY A 13 -3.747 2.405 -20.387 1.00 53.01 C ATOM 221 C GLY A 13 -4.324 3.786 -20.627 1.00 50.12 C ATOM 222 O GLY A 13 -5.412 3.924 -21.187 1.00 30.04 O ATOM 0 H GLY A 13 -2.058 2.993 -19.297 1.00 31.34 H new ATOM 0 HA2 GLY A 13 -3.930 1.781 -21.262 1.00 53.01 H new ATOM 0 HA3 GLY A 13 -4.265 1.939 -19.549 1.00 53.01 H new ATOM 226 N VAL A 14 -3.594 4.813 -20.202 1.00 34.30 N ATOM 227 CA VAL A 14 -4.040 6.190 -20.373 1.00 40.32 C ATOM 228 C VAL A 14 -4.140 6.556 -21.850 1.00 33.12 C ATOM 229 O VAL A 14 -4.884 7.463 -22.227 1.00 63.32 O ATOM 230 CB VAL A 14 -3.088 7.179 -19.674 1.00 41.14 C ATOM 231 CG1 VAL A 14 -1.772 7.279 -20.431 1.00 32.00 C ATOM 232 CG2 VAL A 14 -3.742 8.546 -19.544 1.00 14.13 C ATOM 0 H VAL A 14 -2.691 4.717 -19.737 1.00 34.30 H new ATOM 0 HA VAL A 14 -5.027 6.262 -19.916 1.00 40.32 H new ATOM 0 HB VAL A 14 -2.876 6.806 -18.672 1.00 41.14 H new ATOM 0 HG11 VAL A 14 -1.112 7.982 -19.923 1.00 32.00 H new ATOM 0 HG12 VAL A 14 -1.298 6.298 -20.468 1.00 32.00 H new ATOM 0 HG13 VAL A 14 -1.962 7.628 -21.446 1.00 32.00 H new ATOM 0 HG21 VAL A 14 -3.055 9.232 -19.048 1.00 14.13 H new ATOM 0 HG22 VAL A 14 -3.985 8.929 -20.535 1.00 14.13 H new ATOM 0 HG23 VAL A 14 -4.655 8.458 -18.955 1.00 14.13 H new ATOM 242 N LEU A 15 -3.388 5.845 -22.682 1.00 70.51 N ATOM 243 CA LEU A 15 -3.392 6.093 -24.120 1.00 11.24 C ATOM 244 C LEU A 15 -4.285 5.091 -24.843 1.00 75.31 C ATOM 245 O LEU A 15 -4.441 5.149 -26.062 1.00 64.31 O ATOM 246 CB LEU A 15 -1.968 6.018 -24.674 1.00 55.01 C ATOM 247 CG LEU A 15 -1.081 4.915 -24.097 1.00 4.13 C ATOM 248 CD1 LEU A 15 -1.675 3.545 -24.386 1.00 43.31 C ATOM 249 CD2 LEU A 15 0.330 5.016 -24.659 1.00 54.43 C ATOM 0 H LEU A 15 -2.767 5.092 -22.386 1.00 70.51 H new ATOM 0 HA LEU A 15 -3.789 7.094 -24.290 1.00 11.24 H new ATOM 0 HB2 LEU A 15 -2.026 5.882 -25.754 1.00 55.01 H new ATOM 0 HB3 LEU A 15 -1.481 6.977 -24.499 1.00 55.01 H new ATOM 0 HG LEU A 15 -1.030 5.045 -23.016 1.00 4.13 H new ATOM 0 HD11 LEU A 15 -1.029 2.773 -23.967 1.00 43.31 H new ATOM 0 HD12 LEU A 15 -2.664 3.475 -23.934 1.00 43.31 H new ATOM 0 HD13 LEU A 15 -1.757 3.404 -25.464 1.00 43.31 H new ATOM 0 HD21 LEU A 15 0.947 4.223 -24.237 1.00 54.43 H new ATOM 0 HD22 LEU A 15 0.298 4.913 -25.744 1.00 54.43 H new ATOM 0 HD23 LEU A 15 0.757 5.985 -24.399 1.00 54.43 H new ATOM 261 N GLY A 16 -4.873 4.172 -24.082 1.00 51.11 N ATOM 262 CA GLY A 16 -5.746 3.171 -24.668 1.00 5.23 C ATOM 263 C GLY A 16 -6.867 3.785 -25.483 1.00 25.20 C ATOM 264 O GLY A 16 -7.464 3.120 -26.329 1.00 22.44 O ATOM 0 H GLY A 16 -4.760 4.103 -23.071 1.00 51.11 H new ATOM 0 HA2 GLY A 16 -5.159 2.509 -25.304 1.00 5.23 H new ATOM 0 HA3 GLY A 16 -6.172 2.556 -23.875 1.00 5.23 H new ATOM 268 N ALA A 17 -7.154 5.057 -25.228 1.00 31.15 N ATOM 269 CA ALA A 17 -8.211 5.760 -25.944 1.00 44.14 C ATOM 270 C ALA A 17 -7.629 6.739 -26.958 1.00 45.04 C ATOM 271 O ALA A 17 -8.344 7.261 -27.813 1.00 30.22 O ATOM 272 CB ALA A 17 -9.118 6.489 -24.965 1.00 11.23 C ATOM 0 H ALA A 17 -6.669 5.622 -24.531 1.00 31.15 H new ATOM 0 HA ALA A 17 -8.801 5.022 -26.487 1.00 44.14 H new ATOM 0 HB1 ALA A 17 -9.903 7.009 -25.514 1.00 11.23 H new ATOM 0 HB2 ALA A 17 -9.569 5.769 -24.282 1.00 11.23 H new ATOM 0 HB3 ALA A 17 -8.533 7.212 -24.396 1.00 11.23 H new ATOM 278 N ALA A 18 -6.326 6.984 -26.857 1.00 52.10 N ATOM 279 CA ALA A 18 -5.648 7.900 -27.766 1.00 72.43 C ATOM 280 C ALA A 18 -5.171 7.175 -29.020 1.00 61.22 C ATOM 281 O ALA A 18 -5.306 7.684 -30.134 1.00 32.04 O ATOM 282 CB ALA A 18 -4.477 8.570 -27.064 1.00 0.21 C ATOM 0 H ALA A 18 -5.719 6.561 -26.155 1.00 52.10 H new ATOM 0 HA ALA A 18 -6.361 8.666 -28.070 1.00 72.43 H new ATOM 0 HB1 ALA A 18 -3.980 9.251 -27.755 1.00 0.21 H new ATOM 0 HB2 ALA A 18 -4.841 9.129 -26.202 1.00 0.21 H new ATOM 0 HB3 ALA A 18 -3.769 7.811 -26.731 1.00 0.21 H new ATOM 288 N LEU A 19 -4.612 5.985 -28.833 1.00 24.51 N ATOM 289 CA LEU A 19 -4.113 5.189 -29.950 1.00 0.24 C ATOM 290 C LEU A 19 -5.234 4.366 -30.575 1.00 32.41 C ATOM 291 O LEU A 19 -5.147 3.959 -31.734 1.00 3.00 O ATOM 292 CB LEU A 19 -2.987 4.266 -29.481 1.00 42.12 C ATOM 293 CG LEU A 19 -1.589 4.884 -29.432 1.00 10.11 C ATOM 294 CD1 LEU A 19 -0.809 4.347 -28.242 1.00 35.22 C ATOM 295 CD2 LEU A 19 -0.840 4.613 -30.729 1.00 11.23 C ATOM 0 H LEU A 19 -4.493 5.549 -27.919 1.00 24.51 H new ATOM 0 HA LEU A 19 -3.724 5.871 -30.706 1.00 0.24 H new ATOM 0 HB2 LEU A 19 -3.236 3.900 -28.485 1.00 42.12 H new ATOM 0 HB3 LEU A 19 -2.956 3.399 -30.141 1.00 42.12 H new ATOM 0 HG LEU A 19 -1.694 5.963 -29.315 1.00 10.11 H new ATOM 0 HD11 LEU A 19 0.183 4.798 -28.224 1.00 35.22 H new ATOM 0 HD12 LEU A 19 -1.336 4.593 -27.320 1.00 35.22 H new ATOM 0 HD13 LEU A 19 -0.714 3.265 -28.328 1.00 35.22 H new ATOM 0 HD21 LEU A 19 0.153 5.060 -30.676 1.00 11.23 H new ATOM 0 HD22 LEU A 19 -0.746 3.537 -30.877 1.00 11.23 H new ATOM 0 HD23 LEU A 19 -1.390 5.047 -31.564 1.00 11.23 H new ATOM 307 N ILE A 20 -6.287 4.125 -29.801 1.00 11.21 N ATOM 308 CA ILE A 20 -7.427 3.353 -30.280 1.00 43.24 C ATOM 309 C ILE A 20 -8.584 4.266 -30.671 1.00 11.24 C ATOM 310 O ILE A 20 -9.480 3.867 -31.413 1.00 13.10 O ATOM 311 CB ILE A 20 -7.914 2.350 -29.218 1.00 53.32 C ATOM 312 CG1 ILE A 20 -6.734 1.557 -28.655 1.00 22.43 C ATOM 313 CG2 ILE A 20 -8.954 1.413 -29.813 1.00 33.40 C ATOM 314 CD1 ILE A 20 -5.980 0.768 -29.703 1.00 13.31 C ATOM 0 H ILE A 20 -6.374 4.453 -28.839 1.00 11.21 H new ATOM 0 HA ILE A 20 -7.089 2.803 -31.158 1.00 43.24 H new ATOM 0 HB ILE A 20 -8.377 2.904 -28.401 1.00 53.32 H new ATOM 0 HG12 ILE A 20 -6.045 2.245 -28.165 1.00 22.43 H new ATOM 0 HG13 ILE A 20 -7.099 0.872 -27.890 1.00 22.43 H new ATOM 0 HG21 ILE A 20 -9.289 0.710 -29.050 1.00 33.40 H new ATOM 0 HG22 ILE A 20 -9.805 1.993 -30.170 1.00 33.40 H new ATOM 0 HG23 ILE A 20 -8.515 0.863 -30.646 1.00 33.40 H new ATOM 0 HD11 ILE A 20 -5.157 0.231 -29.232 1.00 13.31 H new ATOM 0 HD12 ILE A 20 -6.655 0.055 -30.177 1.00 13.31 H new ATOM 0 HD13 ILE A 20 -5.584 1.449 -30.456 1.00 13.31 H new