USER MOD reduce.3.24.130724 H: found=0, std=0, add=132, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 135 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 2 SER OG : rot 25:sc= 0.0333 USER MOD Single : A 3 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ -137:sc= 0.16 (180deg=0) USER MOD Single : A 6 SER OG : rot 7:sc= 0.415 USER MOD Single : A 20 GLN : amide:sc= -0.518 K(o=-0.52,f=-1.2) USER MOD ----------------------------------------------------------------- ATOM 13 N SER A 2 -1.122 4.412 2.110 1.00 0.00 N ATOM 14 CA SER A 2 -1.315 5.585 3.011 1.00 0.00 C ATOM 15 C SER A 2 -2.837 5.911 3.134 1.00 0.00 C ATOM 16 O SER A 2 -3.372 6.815 2.479 1.00 0.00 O ATOM 17 CB SER A 2 -0.466 6.781 2.524 1.00 0.00 C ATOM 18 OG SER A 2 0.915 6.445 2.549 1.00 0.00 O ATOM 0 HA SER A 2 -0.961 5.350 4.015 1.00 0.00 H new ATOM 0 HB2 SER A 2 -0.762 7.058 1.512 1.00 0.00 H new ATOM 0 HB3 SER A 2 -0.648 7.648 3.159 1.00 0.00 H new ATOM 0 HG SER A 2 1.016 5.472 2.483 1.00 0.00 H new ATOM 24 N MET A 3 -3.532 5.140 4.014 1.00 0.00 N ATOM 25 CA MET A 3 -4.954 5.310 4.453 1.00 0.00 C ATOM 26 C MET A 3 -6.003 5.418 3.292 1.00 0.00 C ATOM 27 O MET A 3 -5.915 6.300 2.435 1.00 0.00 O ATOM 28 CB MET A 3 -5.078 6.364 5.601 1.00 0.00 C ATOM 29 CG MET A 3 -6.360 6.358 6.457 1.00 0.00 C ATOM 30 SD MET A 3 -7.756 6.964 5.488 1.00 0.00 S ATOM 31 CE MET A 3 -9.121 6.500 6.569 1.00 0.00 C ATOM 0 H MET A 3 -3.094 4.336 4.464 1.00 0.00 H new ATOM 0 HA MET A 3 -5.256 4.364 4.902 1.00 0.00 H new ATOM 0 HB2 MET A 3 -4.229 6.229 6.271 1.00 0.00 H new ATOM 0 HB3 MET A 3 -4.978 7.354 5.157 1.00 0.00 H new ATOM 0 HG2 MET A 3 -6.565 5.348 6.812 1.00 0.00 H new ATOM 0 HG3 MET A 3 -6.221 6.983 7.339 1.00 0.00 H new ATOM 0 HE1 MET A 3 -10.064 6.805 6.115 1.00 0.00 H new ATOM 0 HE2 MET A 3 -9.120 5.420 6.713 1.00 0.00 H new ATOM 0 HE3 MET A 3 -9.006 6.995 7.533 1.00 0.00 H new ATOM 41 N LYS A 4 -6.980 4.478 3.312 1.00 0.00 N ATOM 42 CA LYS A 4 -8.033 4.247 2.264 1.00 0.00 C ATOM 43 C LYS A 4 -7.548 4.347 0.771 1.00 0.00 C ATOM 44 O LYS A 4 -7.902 5.279 0.035 1.00 0.00 O ATOM 45 CB LYS A 4 -9.345 5.056 2.591 1.00 0.00 C ATOM 46 CG LYS A 4 -10.245 4.561 3.770 1.00 0.00 C ATOM 47 CD LYS A 4 -11.158 3.332 3.481 1.00 0.00 C ATOM 48 CE LYS A 4 -11.627 2.585 4.737 1.00 0.00 C ATOM 49 NZ LYS A 4 -12.545 1.491 4.382 1.00 0.00 N ATOM 0 H LYS A 4 -7.069 3.825 4.090 1.00 0.00 H new ATOM 0 HA LYS A 4 -8.288 3.189 2.329 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -9.057 6.086 2.802 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -9.958 5.075 1.690 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -9.598 4.315 4.612 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -10.879 5.390 4.086 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -12.033 3.667 2.924 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -10.618 2.636 2.839 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -10.765 2.184 5.270 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -12.126 3.279 5.414 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -13.345 1.480 5.046 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -12.900 1.635 3.415 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -12.040 0.583 4.434 1.00 0.00 H new ATOM 63 N LEU A 5 -6.713 3.358 0.373 1.00 0.00 N ATOM 64 CA LEU A 5 -6.117 3.246 -0.990 1.00 0.00 C ATOM 65 C LEU A 5 -6.055 1.712 -1.280 1.00 0.00 C ATOM 66 O LEU A 5 -6.914 1.236 -2.029 1.00 0.00 O ATOM 67 CB LEU A 5 -4.765 4.039 -1.206 1.00 0.00 C ATOM 68 CG LEU A 5 -4.597 5.525 -0.730 1.00 0.00 C ATOM 69 CD1 LEU A 5 -3.109 5.951 -0.656 1.00 0.00 C ATOM 70 CD2 LEU A 5 -5.389 6.566 -1.569 1.00 0.00 C ATOM 0 H LEU A 5 -6.427 2.602 0.995 1.00 0.00 H new ATOM 0 HA LEU A 5 -6.736 3.753 -1.730 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -3.979 3.461 -0.721 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -4.557 4.024 -2.276 1.00 0.00 H new ATOM 0 HG LEU A 5 -5.029 5.528 0.271 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -3.043 6.987 -0.322 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -2.581 5.308 0.049 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -2.655 5.858 -1.642 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -5.214 7.565 -1.169 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -5.056 6.527 -2.606 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -6.454 6.338 -1.521 1.00 0.00 H new ATOM 82 N SER A 6 -5.102 0.950 -0.660 1.00 0.00 N ATOM 83 CA SER A 6 -5.128 -0.526 -0.553 1.00 0.00 C ATOM 84 C SER A 6 -4.409 -0.882 0.790 1.00 0.00 C ATOM 85 O SER A 6 -3.214 -0.595 0.898 1.00 0.00 O ATOM 86 CB SER A 6 -4.450 -1.207 -1.752 1.00 0.00 C ATOM 87 OG SER A 6 -5.185 -0.942 -2.938 1.00 0.00 O ATOM 0 H SER A 6 -4.282 1.363 -0.215 1.00 0.00 H new ATOM 0 HA SER A 6 -6.155 -0.891 -0.560 1.00 0.00 H new ATOM 0 HB2 SER A 6 -3.428 -0.843 -1.858 1.00 0.00 H new ATOM 0 HB3 SER A 6 -4.389 -2.282 -1.584 1.00 0.00 H new ATOM 0 HG SER A 6 -5.895 -0.295 -2.745 1.00 0.00 H new ATOM 93 N PHE A 7 -4.953 -1.441 1.917 1.00 0.00 N ATOM 94 CA PHE A 7 -6.333 -1.984 2.173 1.00 0.00 C ATOM 95 C PHE A 7 -6.557 -3.272 1.323 1.00 0.00 C ATOM 96 O PHE A 7 -6.790 -3.128 0.121 1.00 0.00 O ATOM 97 CB PHE A 7 -7.505 -0.982 2.095 1.00 0.00 C ATOM 98 CG PHE A 7 -8.747 -1.325 2.944 1.00 0.00 C ATOM 99 CD1 PHE A 7 -8.863 -0.868 4.255 1.00 0.00 C ATOM 100 CD2 PHE A 7 -9.793 -2.053 2.395 1.00 0.00 C ATOM 101 CE1 PHE A 7 -10.029 -1.078 4.965 1.00 0.00 C ATOM 102 CE2 PHE A 7 -10.949 -2.275 3.117 1.00 0.00 C ATOM 103 CZ PHE A 7 -11.071 -1.781 4.398 1.00 0.00 C ATOM 0 H PHE A 7 -4.379 -1.533 2.755 1.00 0.00 H new ATOM 0 HA PHE A 7 -6.353 -2.238 3.233 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -7.140 -0.002 2.401 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -7.814 -0.896 1.053 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -8.038 -0.347 4.718 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -9.702 -2.449 1.394 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -10.125 -0.690 5.968 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -11.759 -2.837 2.677 1.00 0.00 H new ATOM 0 HZ PHE A 7 -11.981 -1.944 4.957 1.00 0.00 H new ATOM 113 N ARG A 8 -6.477 -4.559 1.731 1.00 0.00 N ATOM 114 CA ARG A 8 -6.368 -5.087 3.117 1.00 0.00 C ATOM 115 C ARG A 8 -4.909 -5.088 3.661 1.00 0.00 C ATOM 116 O ARG A 8 -4.200 -6.098 3.708 1.00 0.00 O ATOM 117 CB ARG A 8 -7.099 -6.466 3.160 1.00 0.00 C ATOM 118 CG ARG A 8 -8.627 -6.526 3.471 1.00 0.00 C ATOM 119 CD ARG A 8 -9.677 -5.506 2.938 1.00 0.00 C ATOM 120 NE ARG A 8 -9.640 -5.186 1.481 1.00 0.00 N ATOM 121 CZ ARG A 8 -10.213 -5.899 0.475 1.00 0.00 C ATOM 122 NH1 ARG A 8 -10.868 -7.061 0.607 1.00 0.00 N ATOM 123 NH2 ARG A 8 -10.111 -5.403 -0.744 1.00 0.00 N ATOM 0 H ARG A 8 -6.488 -5.317 1.049 1.00 0.00 H new ATOM 0 HA ARG A 8 -6.868 -4.419 3.818 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -6.945 -6.945 2.193 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -6.592 -7.080 3.904 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -8.964 -7.508 3.139 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -8.715 -6.510 4.557 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -10.670 -5.889 3.174 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -9.554 -4.575 3.491 1.00 0.00 H new ATOM 0 HE ARG A 8 -9.131 -4.344 1.211 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -10.971 -7.487 1.528 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -11.264 -7.519 -0.214 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -9.619 -4.523 -0.897 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -10.524 -5.900 -1.533 1.00 0.00 H new ATOM 137 N ALA A 9 -4.516 -3.935 4.207 1.00 0.00 N ATOM 138 CA ALA A 9 -4.360 -3.802 5.671 1.00 0.00 C ATOM 139 C ALA A 9 -5.563 -3.029 6.236 1.00 0.00 C ATOM 140 O ALA A 9 -5.965 -1.982 5.717 1.00 0.00 O ATOM 141 CB ALA A 9 -3.097 -3.003 5.964 1.00 0.00 C ATOM 0 H ALA A 9 -4.302 -3.091 3.676 1.00 0.00 H new ATOM 0 HA ALA A 9 -4.298 -4.791 6.125 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -2.974 -2.900 7.042 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -2.233 -3.522 5.548 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -3.179 -2.015 5.512 1.00 0.00 H new ATOM 202 N GLY A 13 -1.406 -2.412 11.525 1.00 0.00 N ATOM 203 CA GLY A 13 0.044 -2.172 11.759 1.00 0.00 C ATOM 204 C GLY A 13 0.943 -3.406 11.893 1.00 0.00 C ATOM 205 O GLY A 13 1.594 -3.553 12.932 1.00 0.00 O ATOM 0 HA2 GLY A 13 0.423 -1.565 10.937 1.00 0.00 H new ATOM 0 HA3 GLY A 13 0.146 -1.579 12.668 1.00 0.00 H new ATOM 209 N PHE A 14 0.974 -4.264 10.852 1.00 0.00 N ATOM 210 CA PHE A 14 1.726 -5.563 10.834 1.00 0.00 C ATOM 211 C PHE A 14 1.998 -5.872 9.322 1.00 0.00 C ATOM 212 O PHE A 14 3.161 -5.795 8.912 1.00 0.00 O ATOM 213 CB PHE A 14 1.146 -6.776 11.685 1.00 0.00 C ATOM 214 CG PHE A 14 -0.121 -6.556 12.531 1.00 0.00 C ATOM 215 CD1 PHE A 14 -0.040 -5.917 13.761 1.00 0.00 C ATOM 216 CD2 PHE A 14 -1.365 -6.766 11.951 1.00 0.00 C ATOM 217 CE1 PHE A 14 -1.168 -5.355 14.313 1.00 0.00 C ATOM 218 CE2 PHE A 14 -2.492 -6.247 12.535 1.00 0.00 C ATOM 219 CZ PHE A 14 -2.383 -5.479 13.674 1.00 0.00 C ATOM 0 H PHE A 14 0.474 -4.083 9.982 1.00 0.00 H new ATOM 0 HA PHE A 14 2.653 -5.437 11.394 1.00 0.00 H new ATOM 0 HB2 PHE A 14 0.943 -7.595 10.995 1.00 0.00 H new ATOM 0 HB3 PHE A 14 1.935 -7.114 12.356 1.00 0.00 H new ATOM 0 HD1 PHE A 14 0.904 -5.861 14.282 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -1.445 -7.339 11.039 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -1.101 -4.817 15.247 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -3.463 -6.440 12.103 1.00 0.00 H new ATOM 0 HZ PHE A 14 -3.252 -4.973 14.067 1.00 0.00 H new ATOM 229 N ARG A 15 0.943 -6.162 8.516 1.00 0.00 N ATOM 230 CA ARG A 15 0.962 -6.112 7.031 1.00 0.00 C ATOM 231 C ARG A 15 0.372 -4.749 6.551 1.00 0.00 C ATOM 232 O ARG A 15 -0.557 -4.222 7.177 1.00 0.00 O ATOM 233 CB ARG A 15 0.231 -7.348 6.407 1.00 0.00 C ATOM 234 CG ARG A 15 -1.233 -7.765 6.740 1.00 0.00 C ATOM 235 CD ARG A 15 -2.348 -6.841 6.211 1.00 0.00 C ATOM 236 NE ARG A 15 -3.674 -7.489 6.391 1.00 0.00 N ATOM 237 CZ ARG A 15 -4.583 -7.245 7.369 1.00 0.00 C ATOM 238 NH1 ARG A 15 -4.464 -6.340 8.349 1.00 0.00 N ATOM 239 NH2 ARG A 15 -5.686 -7.968 7.351 1.00 0.00 N ATOM 0 H ARG A 15 0.036 -6.443 8.889 1.00 0.00 H new ATOM 0 HA ARG A 15 1.992 -6.172 6.679 1.00 0.00 H new ATOM 0 HB2 ARG A 15 0.267 -7.207 5.327 1.00 0.00 H new ATOM 0 HB3 ARG A 15 0.852 -8.214 6.636 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -1.402 -8.766 6.342 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -1.331 -7.832 7.824 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -2.324 -5.889 6.741 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -2.181 -6.623 5.156 1.00 0.00 H new ATOM 0 HE ARG A 15 -3.929 -8.196 5.702 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -3.629 -5.757 8.406 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -5.208 -6.234 9.039 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -5.823 -8.671 6.625 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -6.402 -7.824 8.064 1.00 0.00 H new ATOM 253 N GLY A 16 0.915 -4.219 5.436 1.00 0.00 N ATOM 254 CA GLY A 16 0.423 -2.987 4.786 1.00 0.00 C ATOM 255 C GLY A 16 1.560 -2.416 3.896 1.00 0.00 C ATOM 256 O GLY A 16 1.380 -2.622 2.690 1.00 0.00 O ATOM 0 H GLY A 16 1.713 -4.637 4.958 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -0.459 -3.202 4.183 1.00 0.00 H new ATOM 0 HA3 GLY A 16 0.125 -2.255 5.537 1.00 0.00 H new ATOM 260 N PRO A 17 2.694 -1.750 4.343 1.00 0.00 N ATOM 261 CA PRO A 17 3.064 -1.459 5.767 1.00 0.00 C ATOM 262 C PRO A 17 2.192 -0.350 6.413 1.00 0.00 C ATOM 263 O PRO A 17 1.821 0.603 5.716 1.00 0.00 O ATOM 264 CB PRO A 17 4.553 -1.071 5.698 1.00 0.00 C ATOM 265 CG PRO A 17 5.040 -1.637 4.374 1.00 0.00 C ATOM 266 CD PRO A 17 3.841 -1.469 3.454 1.00 0.00 C ATOM 0 HA PRO A 17 2.888 -2.320 6.411 1.00 0.00 H new ATOM 0 HB2 PRO A 17 4.682 0.011 5.737 1.00 0.00 H new ATOM 0 HB3 PRO A 17 5.110 -1.489 6.536 1.00 0.00 H new ATOM 0 HG2 PRO A 17 5.910 -1.096 4.002 1.00 0.00 H new ATOM 0 HG3 PRO A 17 5.331 -2.683 4.467 1.00 0.00 H new ATOM 0 HD2 PRO A 17 3.791 -0.463 3.037 1.00 0.00 H new ATOM 0 HD3 PRO A 17 3.878 -2.161 2.613 1.00 0.00 H new ATOM 274 N GLY A 18 1.925 -0.471 7.733 1.00 0.00 N ATOM 275 CA GLY A 18 1.174 0.550 8.509 1.00 0.00 C ATOM 276 C GLY A 18 1.640 0.740 9.997 1.00 0.00 C ATOM 277 O GLY A 18 2.851 0.553 10.185 1.00 0.00 O ATOM 0 H GLY A 18 2.221 -1.273 8.290 1.00 0.00 H new ATOM 0 HA2 GLY A 18 1.258 1.507 7.995 1.00 0.00 H new ATOM 0 HA3 GLY A 18 0.118 0.279 8.508 1.00 0.00 H new ATOM 281 N PRO A 19 0.827 1.127 11.056 1.00 0.00 N ATOM 282 CA PRO A 19 -0.651 1.317 11.020 1.00 0.00 C ATOM 283 C PRO A 19 -1.062 2.663 10.376 1.00 0.00 C ATOM 284 O PRO A 19 -0.505 3.710 10.717 1.00 0.00 O ATOM 285 CB PRO A 19 -1.073 1.211 12.487 1.00 0.00 C ATOM 286 CG PRO A 19 0.150 1.593 13.323 1.00 0.00 C ATOM 287 CD PRO A 19 1.325 1.160 12.451 1.00 0.00 C ATOM 0 HA PRO A 19 -1.148 0.575 10.395 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -1.910 1.877 12.698 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -1.403 0.199 12.723 1.00 0.00 H new ATOM 0 HG2 PRO A 19 0.177 2.663 13.530 1.00 0.00 H new ATOM 0 HG3 PRO A 19 0.154 1.082 14.286 1.00 0.00 H new ATOM 0 HD2 PRO A 19 2.158 1.857 12.549 1.00 0.00 H new ATOM 0 HD3 PRO A 19 1.692 0.180 12.755 1.00 0.00 H new ATOM 295 N GLN A 20 -2.066 2.587 9.483 1.00 0.00 N ATOM 296 CA GLN A 20 -2.841 3.743 8.931 1.00 0.00 C ATOM 297 C GLN A 20 -4.169 3.278 8.237 1.00 0.00 C ATOM 298 O GLN A 20 -5.150 4.024 8.307 1.00 0.00 O ATOM 299 CB GLN A 20 -2.040 4.749 8.031 1.00 0.00 C ATOM 300 CG GLN A 20 -1.538 4.333 6.640 1.00 0.00 C ATOM 301 CD GLN A 20 -0.368 3.352 6.615 1.00 0.00 C ATOM 302 OE1 GLN A 20 0.749 3.680 7.011 1.00 0.00 O ATOM 303 NE2 GLN A 20 -0.617 2.142 6.139 1.00 0.00 N ATOM 0 H GLN A 20 -2.381 1.693 9.105 1.00 0.00 H new ATOM 0 HA GLN A 20 -3.089 4.328 9.816 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -2.670 5.628 7.894 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -1.169 5.067 8.604 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -2.370 3.889 6.093 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -1.244 5.232 6.098 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -1.556 1.903 5.819 1.00 0.00 H new ATOM 0 HE22 GLN A 20 0.130 1.449 6.092 1.00 0.00 H new ATOM 312 N LEU A 21 -4.149 2.122 7.519 1.00 0.00 N ATOM 313 CA LEU A 21 -5.211 1.702 6.558 1.00 0.00 C ATOM 314 C LEU A 21 -6.333 0.990 7.325 1.00 0.00 C ATOM 315 O LEU A 21 -6.122 0.081 8.124 1.00 0.00 O ATOM 316 CB LEU A 21 -4.629 0.749 5.467 1.00 0.00 C ATOM 317 CG LEU A 21 -3.604 1.326 4.405 1.00 0.00 C ATOM 318 CD1 LEU A 21 -2.520 0.305 3.994 1.00 0.00 C ATOM 319 CD2 LEU A 21 -4.273 1.928 3.147 1.00 0.00 C ATOM 320 OXT LEU A 21 -7.574 1.480 7.012 1.00 0.00 O ATOM 0 H LEU A 21 -3.388 1.447 7.591 1.00 0.00 H new ATOM 0 HA LEU A 21 -5.605 2.588 6.061 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -4.139 -0.078 5.981 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -5.470 0.328 4.916 1.00 0.00 H new ATOM 0 HG LEU A 21 -3.117 2.146 4.933 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -1.849 0.760 3.265 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -1.950 0.005 4.874 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -2.994 -0.572 3.553 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -3.505 2.301 2.470 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -4.859 1.159 2.643 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -4.928 2.749 3.440 1.00 0.00 H new