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 2.527 -1.457 -9.156 1.00 72.20 N ATOM 65 CA SER A 4 2.567 -1.980 -10.517 1.00 12.41 C ATOM 66 C SER A 4 1.158 -2.132 -11.082 1.00 12.40 C ATOM 67 O SER A 4 0.892 -1.759 -12.225 1.00 43.31 O ATOM 68 CB SER A 4 3.289 -3.328 -10.547 1.00 51.01 C ATOM 69 OG SER A 4 4.160 -3.415 -11.662 1.00 33.33 O ATOM 0 HA SER A 4 3.114 -1.270 -11.137 1.00 12.41 H new ATOM 0 HB2 SER A 4 3.857 -3.460 -9.626 1.00 51.01 H new ATOM 0 HB3 SER A 4 2.558 -4.135 -10.589 1.00 51.01 H new ATOM 0 HG SER A 4 4.611 -4.285 -11.658 1.00 33.33 H new ATOM 75 N ILE A 5 0.259 -2.682 -10.273 1.00 11.12 N ATOM 76 CA ILE A 5 -1.123 -2.883 -10.691 1.00 0.41 C ATOM 77 C ILE A 5 -1.733 -1.586 -11.213 1.00 71.31 C ATOM 78 O ILE A 5 -2.618 -1.605 -12.069 1.00 32.21 O ATOM 79 CB ILE A 5 -1.989 -3.415 -9.534 1.00 73.12 C ATOM 80 CG1 ILE A 5 -3.337 -3.910 -10.063 1.00 50.25 C ATOM 81 CG2 ILE A 5 -2.191 -2.334 -8.483 1.00 34.32 C ATOM 82 CD1 ILE A 5 -3.260 -5.258 -10.745 1.00 54.24 C ATOM 0 H ILE A 5 0.463 -2.996 -9.324 1.00 11.12 H new ATOM 0 HA ILE A 5 -1.107 -3.622 -11.492 1.00 0.41 H new ATOM 0 HB ILE A 5 -1.472 -4.254 -9.069 1.00 73.12 H new ATOM 0 HG12 ILE A 5 -4.043 -3.971 -9.235 1.00 50.25 H new ATOM 0 HG13 ILE A 5 -3.733 -3.178 -10.767 1.00 50.25 H new ATOM 0 HG21 ILE A 5 -2.805 -2.725 -7.672 1.00 34.32 H new ATOM 0 HG22 ILE A 5 -1.223 -2.025 -8.089 1.00 34.32 H new ATOM 0 HG23 ILE A 5 -2.690 -1.476 -8.934 1.00 34.32 H new ATOM 0 HD11 ILE A 5 -4.251 -5.546 -11.095 1.00 54.24 H new ATOM 0 HD12 ILE A 5 -2.579 -5.198 -11.594 1.00 54.24 H new ATOM 0 HD13 ILE A 5 -2.894 -6.003 -10.038 1.00 54.24 H new ATOM 94 N TYR A 6 -1.253 -0.462 -10.694 1.00 11.11 N ATOM 95 CA TYR A 6 -1.751 0.845 -11.107 1.00 74.42 C ATOM 96 C TYR A 6 -1.190 1.235 -12.471 1.00 1.41 C ATOM 97 O TYR A 6 -1.850 1.919 -13.253 1.00 1.14 O ATOM 98 CB TYR A 6 -1.384 1.906 -10.069 1.00 21.22 C ATOM 99 CG TYR A 6 -2.578 2.476 -9.337 1.00 42.10 C ATOM 100 CD1 TYR A 6 -3.481 1.644 -8.687 1.00 1.03 C ATOM 101 CD2 TYR A 6 -2.803 3.846 -9.297 1.00 15.33 C ATOM 102 CE1 TYR A 6 -4.574 2.160 -8.017 1.00 43.34 C ATOM 103 CE2 TYR A 6 -3.893 4.372 -8.629 1.00 24.53 C ATOM 104 CZ TYR A 6 -4.775 3.525 -7.991 1.00 21.42 C ATOM 105 OH TYR A 6 -5.862 4.044 -7.325 1.00 62.25 O ATOM 0 H TYR A 6 -0.519 -0.429 -9.986 1.00 11.11 H new ATOM 0 HA TYR A 6 -2.837 0.784 -11.185 1.00 74.42 H new ATOM 0 HB2 TYR A 6 -0.698 1.470 -9.343 1.00 21.22 H new ATOM 0 HB3 TYR A 6 -0.851 2.717 -10.564 1.00 21.22 H new ATOM 0 HD1 TYR A 6 -3.326 0.575 -8.706 1.00 1.03 H new ATOM 0 HD2 TYR A 6 -2.115 4.512 -9.796 1.00 15.33 H new ATOM 0 HE1 TYR A 6 -5.267 1.499 -7.517 1.00 43.34 H new ATOM 0 HE2 TYR A 6 -4.053 5.440 -8.607 1.00 24.53 H new ATOM 0 HH TYR A 6 -5.857 5.021 -7.402 1.00 62.25 H new ATOM 115 N GLU A 7 0.033 0.795 -12.748 1.00 63.13 N ATOM 116 CA GLU A 7 0.684 1.099 -14.017 1.00 63.53 C ATOM 117 C GLU A 7 0.278 0.094 -15.091 1.00 72.34 C ATOM 118 O GLU A 7 0.381 0.371 -16.286 1.00 63.35 O ATOM 119 CB GLU A 7 2.205 1.095 -13.849 1.00 62.14 C ATOM 120 CG GLU A 7 2.857 2.427 -14.180 1.00 2.05 C ATOM 121 CD GLU A 7 4.372 2.361 -14.139 1.00 15.45 C ATOM 122 OE1 GLU A 7 4.939 1.396 -14.690 1.00 63.13 O ATOM 123 OE2 GLU A 7 4.989 3.277 -13.554 1.00 72.34 O ATOM 0 H GLU A 7 0.593 0.227 -12.112 1.00 63.13 H new ATOM 0 HA GLU A 7 0.363 2.092 -14.332 1.00 63.53 H new ATOM 0 HB2 GLU A 7 2.448 0.827 -12.821 1.00 62.14 H new ATOM 0 HB3 GLU A 7 2.631 0.322 -14.489 1.00 62.14 H new ATOM 0 HG2 GLU A 7 2.538 2.747 -15.172 1.00 2.05 H new ATOM 0 HG3 GLU A 7 2.511 3.182 -13.474 1.00 2.05 H new ATOM 130 N ARG A 8 -0.184 -1.074 -14.656 1.00 72.04 N ATOM 131 CA ARG A 8 -0.605 -2.121 -15.580 1.00 24.13 C ATOM 132 C ARG A 8 -2.092 -2.001 -15.897 1.00 34.33 C ATOM 133 O ARG A 8 -2.621 -2.733 -16.734 1.00 25.21 O ATOM 134 CB ARG A 8 -0.308 -3.501 -14.989 1.00 44.32 C ATOM 135 CG ARG A 8 0.925 -4.164 -15.582 1.00 31.24 C ATOM 136 CD ARG A 8 0.735 -5.666 -15.722 1.00 64.54 C ATOM 137 NE ARG A 8 1.959 -6.334 -16.158 1.00 61.01 N ATOM 138 CZ ARG A 8 2.145 -7.648 -16.088 1.00 55.54 C ATOM 139 NH1 ARG A 8 1.191 -8.430 -15.603 1.00 75.23 N ATOM 140 NH2 ARG A 8 3.286 -8.181 -16.505 1.00 10.22 N ATOM 0 H ARG A 8 -0.276 -1.319 -13.670 1.00 72.04 H new ATOM 0 HA ARG A 8 -0.043 -2.001 -16.506 1.00 24.13 H new ATOM 0 HB2 ARG A 8 -0.176 -3.405 -13.911 1.00 44.32 H new ATOM 0 HB3 ARG A 8 -1.170 -4.148 -15.148 1.00 44.32 H new ATOM 0 HG2 ARG A 8 1.139 -3.730 -16.559 1.00 31.24 H new ATOM 0 HG3 ARG A 8 1.789 -3.963 -14.948 1.00 31.24 H new ATOM 0 HD2 ARG A 8 0.416 -6.082 -14.766 1.00 64.54 H new ATOM 0 HD3 ARG A 8 -0.062 -5.865 -16.438 1.00 64.54 H new ATOM 0 HE ARG A 8 2.712 -5.760 -16.537 1.00 61.01 H new ATOM 0 HH11 ARG A 8 0.312 -8.023 -15.283 1.00 75.23 H new ATOM 0 HH12 ARG A 8 1.336 -9.438 -15.550 1.00 75.23 H new ATOM 0 HH21 ARG A 8 4.022 -7.582 -16.880 1.00 10.22 H new ATOM 0 HH22 ARG A 8 3.428 -9.190 -16.451 1.00 10.22 H new ATOM 154 N VAL A 9 -2.763 -1.074 -15.221 1.00 53.52 N ATOM 155 CA VAL A 9 -4.190 -0.857 -15.431 1.00 21.11 C ATOM 156 C VAL A 9 -4.471 0.578 -15.861 1.00 4.43 C ATOM 157 O VAL A 9 -5.142 0.817 -16.864 1.00 71.51 O ATOM 158 CB VAL A 9 -4.998 -1.167 -14.157 1.00 22.23 C ATOM 159 CG1 VAL A 9 -6.477 -0.892 -14.382 1.00 3.02 C ATOM 160 CG2 VAL A 9 -4.775 -2.608 -13.723 1.00 32.22 C ATOM 0 H VAL A 9 -2.342 -0.461 -14.523 1.00 53.52 H new ATOM 0 HA VAL A 9 -4.500 -1.538 -16.224 1.00 21.11 H new ATOM 0 HB VAL A 9 -4.649 -0.513 -13.358 1.00 22.23 H new ATOM 0 HG11 VAL A 9 -7.032 -1.117 -13.471 1.00 3.02 H new ATOM 0 HG12 VAL A 9 -6.617 0.157 -14.642 1.00 3.02 H new ATOM 0 HG13 VAL A 9 -6.844 -1.519 -15.194 1.00 3.02 H new ATOM 0 HG21 VAL A 9 -5.353 -2.810 -12.821 1.00 32.22 H new ATOM 0 HG22 VAL A 9 -5.095 -3.281 -14.518 1.00 32.22 H new ATOM 0 HG23 VAL A 9 -3.716 -2.767 -13.518 1.00 32.22 H new ATOM 170 N ALA A 10 -3.951 1.532 -15.094 1.00 73.14 N ATOM 171 CA ALA A 10 -4.144 2.945 -15.397 1.00 62.31 C ATOM 172 C ALA A 10 -3.023 3.473 -16.286 1.00 52.31 C ATOM 173 O ALA A 10 -2.465 4.541 -16.030 1.00 51.12 O ATOM 174 CB ALA A 10 -4.226 3.754 -14.111 1.00 71.31 C ATOM 0 H ALA A 10 -3.393 1.352 -14.259 1.00 73.14 H new ATOM 0 HA ALA A 10 -5.083 3.050 -15.940 1.00 62.31 H new ATOM 0 HB1 ALA A 10 -4.370 4.807 -14.352 1.00 71.31 H new ATOM 0 HB2 ALA A 10 -5.065 3.401 -13.512 1.00 71.31 H new ATOM 0 HB3 ALA A 10 -3.301 3.634 -13.546 1.00 71.31 H new ATOM 180 N LEU A 11 -2.698 2.720 -17.330 1.00 63.35 N ATOM 181 CA LEU A 11 -1.642 3.112 -18.258 1.00 12.21 C ATOM 182 C LEU A 11 -1.519 2.108 -19.400 1.00 15.33 C ATOM 183 O LEU A 11 -1.219 2.477 -20.535 1.00 44.31 O ATOM 184 CB LEU A 11 -0.307 3.230 -17.521 1.00 63.23 C ATOM 185 CG LEU A 11 0.630 4.338 -18.003 1.00 64.23 C ATOM 186 CD1 LEU A 11 0.498 5.570 -17.121 1.00 65.35 C ATOM 187 CD2 LEU A 11 2.070 3.847 -18.025 1.00 25.54 C ATOM 0 H LEU A 11 -3.150 1.834 -17.556 1.00 63.35 H new ATOM 0 HA LEU A 11 -1.905 4.082 -18.680 1.00 12.21 H new ATOM 0 HB2 LEU A 11 -0.512 3.390 -16.462 1.00 63.23 H new ATOM 0 HB3 LEU A 11 0.216 2.277 -17.604 1.00 63.23 H new ATOM 0 HG LEU A 11 0.345 4.612 -19.019 1.00 64.23 H new ATOM 0 HD11 LEU A 11 1.172 6.348 -17.479 1.00 65.35 H new ATOM 0 HD12 LEU A 11 -0.529 5.935 -17.157 1.00 65.35 H new ATOM 0 HD13 LEU A 11 0.755 5.311 -16.094 1.00 65.35 H new ATOM 0 HD21 LEU A 11 2.723 4.649 -18.371 1.00 25.54 H new ATOM 0 HD22 LEU A 11 2.367 3.545 -17.021 1.00 25.54 H new ATOM 0 HD23 LEU A 11 2.154 2.995 -18.700 1.00 25.54 H new ATOM 199 N PHE A 12 -1.756 0.838 -19.091 1.00 74.54 N ATOM 200 CA PHE A 12 -1.674 -0.220 -20.092 1.00 23.10 C ATOM 201 C PHE A 12 -3.040 -0.486 -20.716 1.00 74.14 C ATOM 202 O PHE A 12 -3.150 -1.184 -21.724 1.00 4.51 O ATOM 203 CB PHE A 12 -1.129 -1.504 -19.464 1.00 21.35 C ATOM 204 CG PHE A 12 -1.008 -2.643 -20.436 1.00 32.04 C ATOM 205 CD1 PHE A 12 -0.385 -2.463 -21.660 1.00 54.01 C ATOM 206 CD2 PHE A 12 -1.518 -3.893 -20.125 1.00 31.41 C ATOM 207 CE1 PHE A 12 -0.272 -3.509 -22.557 1.00 14.23 C ATOM 208 CE2 PHE A 12 -1.408 -4.943 -21.017 1.00 43.13 C ATOM 209 CZ PHE A 12 -0.785 -4.750 -22.235 1.00 72.21 C ATOM 0 H PHE A 12 -2.006 0.516 -18.156 1.00 74.54 H new ATOM 0 HA PHE A 12 -0.994 0.110 -20.877 1.00 23.10 H new ATOM 0 HB2 PHE A 12 -0.149 -1.300 -19.032 1.00 21.35 H new ATOM 0 HB3 PHE A 12 -1.782 -1.804 -18.645 1.00 21.35 H new ATOM 0 HD1 PHE A 12 0.017 -1.494 -21.917 1.00 54.01 H new ATOM 0 HD2 PHE A 12 -2.007 -4.049 -19.175 1.00 31.41 H new ATOM 0 HE1 PHE A 12 0.217 -3.356 -23.508 1.00 14.23 H new ATOM 0 HE2 PHE A 12 -1.809 -5.913 -20.762 1.00 43.13 H new ATOM 0 HZ PHE A 12 -0.699 -5.569 -22.934 1.00 72.21 H new ATOM 219 N GLY A 13 -4.082 0.075 -20.109 1.00 5.21 N ATOM 220 CA GLY A 13 -5.427 -0.113 -20.618 1.00 34.11 C ATOM 221 C GLY A 13 -6.180 1.194 -20.764 1.00 13.42 C ATOM 222 O GLY A 13 -7.333 1.211 -21.195 1.00 72.43 O ATOM 0 H GLY A 13 -4.018 0.656 -19.273 1.00 5.21 H new ATOM 0 HA2 GLY A 13 -5.379 -0.611 -21.586 1.00 34.11 H new ATOM 0 HA3 GLY A 13 -5.977 -0.773 -19.947 1.00 34.11 H new ATOM 226 N VAL A 14 -5.528 2.295 -20.402 1.00 32.44 N ATOM 227 CA VAL A 14 -6.143 3.613 -20.494 1.00 14.33 C ATOM 228 C VAL A 14 -5.917 4.231 -21.869 1.00 64.40 C ATOM 229 O VAL A 14 -6.672 5.101 -22.304 1.00 34.25 O ATOM 230 CB VAL A 14 -5.591 4.567 -19.418 1.00 30.24 C ATOM 231 CG1 VAL A 14 -4.136 4.908 -19.702 1.00 72.12 C ATOM 232 CG2 VAL A 14 -6.437 5.828 -19.339 1.00 15.31 C ATOM 0 H VAL A 14 -4.574 2.299 -20.042 1.00 32.44 H new ATOM 0 HA VAL A 14 -7.212 3.474 -20.332 1.00 14.33 H new ATOM 0 HB VAL A 14 -5.639 4.064 -18.452 1.00 30.24 H new ATOM 0 HG11 VAL A 14 -3.763 5.583 -18.931 1.00 72.12 H new ATOM 0 HG12 VAL A 14 -3.542 3.994 -19.703 1.00 72.12 H new ATOM 0 HG13 VAL A 14 -4.059 5.392 -20.676 1.00 72.12 H new ATOM 0 HG21 VAL A 14 -6.032 6.490 -18.574 1.00 15.31 H new ATOM 0 HG22 VAL A 14 -6.423 6.336 -20.303 1.00 15.31 H new ATOM 0 HG23 VAL A 14 -7.463 5.562 -19.084 1.00 15.31 H new ATOM 242 N LEU A 15 -4.871 3.775 -22.551 1.00 34.03 N ATOM 243 CA LEU A 15 -4.544 4.282 -23.879 1.00 32.01 C ATOM 244 C LEU A 15 -5.410 3.616 -24.944 1.00 45.42 C ATOM 245 O LEU A 15 -5.290 3.916 -26.132 1.00 30.55 O ATOM 246 CB LEU A 15 -3.065 4.045 -24.186 1.00 44.44 C ATOM 247 CG LEU A 15 -2.098 4.228 -23.016 1.00 32.35 C ATOM 248 CD1 LEU A 15 -0.670 3.940 -23.452 1.00 51.13 C ATOM 249 CD2 LEU A 15 -2.210 5.634 -22.445 1.00 54.25 C ATOM 0 H LEU A 15 -4.236 3.056 -22.206 1.00 34.03 H new ATOM 0 HA LEU A 15 -4.744 5.353 -23.892 1.00 32.01 H new ATOM 0 HB2 LEU A 15 -2.952 3.031 -24.569 1.00 44.44 H new ATOM 0 HB3 LEU A 15 -2.768 4.723 -24.986 1.00 44.44 H new ATOM 0 HG LEU A 15 -2.367 3.518 -22.234 1.00 32.35 H new ATOM 0 HD11 LEU A 15 0.003 4.076 -22.606 1.00 51.13 H new ATOM 0 HD12 LEU A 15 -0.599 2.913 -23.811 1.00 51.13 H new ATOM 0 HD13 LEU A 15 -0.389 4.624 -24.252 1.00 51.13 H new ATOM 0 HD21 LEU A 15 -1.514 5.745 -21.613 1.00 54.25 H new ATOM 0 HD22 LEU A 15 -1.969 6.362 -23.220 1.00 54.25 H new ATOM 0 HD23 LEU A 15 -3.227 5.803 -22.092 1.00 54.25 H new ATOM 261 N GLY A 16 -6.283 2.713 -24.510 1.00 73.13 N ATOM 262 CA GLY A 16 -7.158 2.021 -25.439 1.00 64.30 C ATOM 263 C GLY A 16 -7.971 2.975 -26.291 1.00 0.14 C ATOM 264 O GLY A 16 -8.468 2.601 -27.352 1.00 61.43 O ATOM 0 H GLY A 16 -6.400 2.448 -23.532 1.00 73.13 H new ATOM 0 HA2 GLY A 16 -6.560 1.380 -26.087 1.00 64.30 H new ATOM 0 HA3 GLY A 16 -7.833 1.371 -24.882 1.00 64.30 H new ATOM 268 N ALA A 17 -8.109 4.212 -25.824 1.00 23.34 N ATOM 269 CA ALA A 17 -8.867 5.222 -26.550 1.00 13.51 C ATOM 270 C ALA A 17 -7.966 6.366 -27.002 1.00 4.22 C ATOM 271 O ALA A 17 -8.423 7.315 -27.638 1.00 64.03 O ATOM 272 CB ALA A 17 -10.002 5.752 -25.686 1.00 54.32 C ATOM 0 H ALA A 17 -7.705 4.538 -24.946 1.00 23.34 H new ATOM 0 HA ALA A 17 -9.289 4.754 -27.439 1.00 13.51 H new ATOM 0 HB1 ALA A 17 -10.560 6.506 -26.241 1.00 54.32 H new ATOM 0 HB2 ALA A 17 -10.668 4.932 -25.417 1.00 54.32 H new ATOM 0 HB3 ALA A 17 -9.592 6.198 -24.780 1.00 54.32 H new ATOM 278 N ALA A 18 -6.683 6.270 -26.668 1.00 21.33 N ATOM 279 CA ALA A 18 -5.717 7.296 -27.041 1.00 32.25 C ATOM 280 C ALA A 18 -4.988 6.922 -28.327 1.00 21.05 C ATOM 281 O ALA A 18 -4.749 7.771 -29.186 1.00 53.14 O ATOM 282 CB ALA A 18 -4.721 7.518 -25.912 1.00 70.11 C ATOM 0 H ALA A 18 -6.289 5.492 -26.140 1.00 21.33 H new ATOM 0 HA ALA A 18 -6.260 8.224 -27.219 1.00 32.25 H new ATOM 0 HB1 ALA A 18 -4.005 8.287 -26.204 1.00 70.11 H new ATOM 0 HB2 ALA A 18 -5.252 7.838 -25.016 1.00 70.11 H new ATOM 0 HB3 ALA A 18 -4.191 6.588 -25.706 1.00 70.11 H new ATOM 288 N LEU A 19 -4.635 5.647 -28.452 1.00 14.30 N ATOM 289 CA LEU A 19 -3.932 5.161 -29.634 1.00 20.22 C ATOM 290 C LEU A 19 -4.904 4.528 -30.624 1.00 53.12 C ATOM 291 O LEU A 19 -4.603 4.405 -31.812 1.00 32.12 O ATOM 292 CB LEU A 19 -2.862 4.144 -29.232 1.00 42.31 C ATOM 293 CG LEU A 19 -1.573 4.166 -30.055 1.00 10.02 C ATOM 294 CD1 LEU A 19 -0.371 4.412 -29.157 1.00 24.23 C ATOM 295 CD2 LEU A 19 -1.409 2.863 -30.824 1.00 12.12 C ATOM 0 H LEU A 19 -4.824 4.932 -27.750 1.00 14.30 H new ATOM 0 HA LEU A 19 -3.453 6.012 -30.117 1.00 20.22 H new ATOM 0 HB2 LEU A 19 -2.605 4.311 -28.186 1.00 42.31 H new ATOM 0 HB3 LEU A 19 -3.295 3.146 -29.298 1.00 42.31 H new ATOM 0 HG LEU A 19 -1.637 4.983 -30.774 1.00 10.02 H new ATOM 0 HD11 LEU A 19 0.537 4.424 -29.760 1.00 24.23 H new ATOM 0 HD12 LEU A 19 -0.484 5.371 -28.652 1.00 24.23 H new ATOM 0 HD13 LEU A 19 -0.303 3.617 -28.414 1.00 24.23 H new ATOM 0 HD21 LEU A 19 -0.487 2.896 -31.404 1.00 12.12 H new ATOM 0 HD22 LEU A 19 -1.367 2.030 -30.123 1.00 12.12 H new ATOM 0 HD23 LEU A 19 -2.256 2.729 -31.497 1.00 12.12 H new ATOM 307 N ILE A 20 -6.071 4.131 -30.128 1.00 52.12 N ATOM 308 CA ILE A 20 -7.089 3.515 -30.970 1.00 64.53 C ATOM 309 C ILE A 20 -8.350 4.369 -31.023 1.00 15.20 C ATOM 310 O ILE A 20 -9.137 4.276 -31.964 1.00 34.40 O ATOM 311 CB ILE A 20 -7.457 2.106 -30.469 1.00 21.25 C ATOM 312 CG1 ILE A 20 -6.192 1.310 -30.142 1.00 5.11 C ATOM 313 CG2 ILE A 20 -8.295 1.376 -31.507 1.00 62.35 C ATOM 314 CD1 ILE A 20 -5.967 1.114 -28.659 1.00 2.31 C ATOM 0 H ILE A 20 -6.335 4.225 -29.147 1.00 52.12 H new ATOM 0 HA ILE A 20 -6.665 3.436 -31.971 1.00 64.53 H new ATOM 0 HB ILE A 20 -8.047 2.204 -29.558 1.00 21.25 H new ATOM 0 HG12 ILE A 20 -6.252 0.334 -30.624 1.00 5.11 H new ATOM 0 HG13 ILE A 20 -5.330 1.823 -30.567 1.00 5.11 H new ATOM 0 HG21 ILE A 20 -8.547 0.382 -31.138 1.00 62.35 H new ATOM 0 HG22 ILE A 20 -9.211 1.936 -31.694 1.00 62.35 H new ATOM 0 HG23 ILE A 20 -7.729 1.286 -32.434 1.00 62.35 H new ATOM 0 HD11 ILE A 20 -5.053 0.542 -28.502 1.00 2.31 H new ATOM 0 HD12 ILE A 20 -5.875 2.086 -28.173 1.00 2.31 H new ATOM 0 HD13 ILE A 20 -6.811 0.573 -28.231 1.00 2.31 H new