USER MOD reduce.3.24.130724 H: found=0, std=0, add=132, rem=0, adj=2 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 180:sc= 0 USER MOD Single : A 3 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 20 GLN : amide:sc= -2.23 K(o=-2.2,f=-5!) USER MOD ----------------------------------------------------------------- ATOM 13 N SER A 2 -1.268 5.867 3.007 1.00 0.00 N ATOM 14 CA SER A 2 -1.979 6.407 4.211 1.00 0.00 C ATOM 15 C SER A 2 -3.514 6.152 4.057 1.00 0.00 C ATOM 16 O SER A 2 -4.278 7.058 3.699 1.00 0.00 O ATOM 17 CB SER A 2 -1.657 7.897 4.516 1.00 0.00 C ATOM 18 OG SER A 2 -2.303 8.297 5.716 1.00 0.00 O ATOM 0 HA SER A 2 -1.608 5.869 5.083 1.00 0.00 H new ATOM 0 HB2 SER A 2 -0.580 8.033 4.610 1.00 0.00 H new ATOM 0 HB3 SER A 2 -1.986 8.526 3.689 1.00 0.00 H new ATOM 0 HG SER A 2 -2.094 9.236 5.902 1.00 0.00 H new ATOM 24 N MET A 3 -3.968 4.895 4.354 1.00 0.00 N ATOM 25 CA MET A 3 -5.398 4.428 4.379 1.00 0.00 C ATOM 26 C MET A 3 -6.236 4.755 3.086 1.00 0.00 C ATOM 27 O MET A 3 -5.942 5.718 2.374 1.00 0.00 O ATOM 28 CB MET A 3 -6.063 4.833 5.747 1.00 0.00 C ATOM 29 CG MET A 3 -7.308 4.043 6.193 1.00 0.00 C ATOM 30 SD MET A 3 -8.139 4.896 7.557 1.00 0.00 S ATOM 31 CE MET A 3 -9.310 5.965 6.685 1.00 0.00 C ATOM 0 H MET A 3 -3.321 4.144 4.594 1.00 0.00 H new ATOM 0 HA MET A 3 -5.392 3.339 4.335 1.00 0.00 H new ATOM 0 HB2 MET A 3 -5.308 4.741 6.528 1.00 0.00 H new ATOM 0 HB3 MET A 3 -6.336 5.887 5.690 1.00 0.00 H new ATOM 0 HG2 MET A 3 -7.995 3.929 5.354 1.00 0.00 H new ATOM 0 HG3 MET A 3 -7.018 3.040 6.505 1.00 0.00 H new ATOM 0 HE1 MET A 3 -9.884 6.543 7.409 1.00 0.00 H new ATOM 0 HE2 MET A 3 -8.764 6.643 6.029 1.00 0.00 H new ATOM 0 HE3 MET A 3 -9.988 5.353 6.091 1.00 0.00 H new ATOM 41 N LYS A 4 -7.280 3.926 2.785 1.00 0.00 N ATOM 42 CA LYS A 4 -8.292 4.126 1.683 1.00 0.00 C ATOM 43 C LYS A 4 -7.624 4.317 0.275 1.00 0.00 C ATOM 44 O LYS A 4 -7.444 5.451 -0.192 1.00 0.00 O ATOM 45 CB LYS A 4 -9.364 5.222 2.019 1.00 0.00 C ATOM 46 CG LYS A 4 -10.410 4.915 3.130 1.00 0.00 C ATOM 47 CD LYS A 4 -11.686 4.127 2.735 1.00 0.00 C ATOM 48 CE LYS A 4 -11.593 2.593 2.802 1.00 0.00 C ATOM 49 NZ LYS A 4 -12.867 1.975 2.401 1.00 0.00 N ATOM 0 H LYS A 4 -7.452 3.072 3.315 1.00 0.00 H new ATOM 0 HA LYS A 4 -8.852 3.193 1.619 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -8.833 6.130 2.304 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -9.909 5.446 1.102 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -9.905 4.357 3.919 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -10.725 5.865 3.563 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -12.500 4.448 3.385 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -11.960 4.408 1.718 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -10.793 2.244 2.150 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -11.336 2.283 3.815 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -12.782 0.940 2.453 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -13.623 2.293 3.040 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -13.097 2.255 1.426 1.00 0.00 H new ATOM 63 N LEU A 5 -7.193 3.190 -0.345 1.00 0.00 N ATOM 64 CA LEU A 5 -6.423 3.187 -1.627 1.00 0.00 C ATOM 65 C LEU A 5 -6.939 1.894 -2.340 1.00 0.00 C ATOM 66 O LEU A 5 -8.103 1.895 -2.756 1.00 0.00 O ATOM 67 CB LEU A 5 -4.859 3.378 -1.435 1.00 0.00 C ATOM 68 CG LEU A 5 -4.273 4.547 -0.569 1.00 0.00 C ATOM 69 CD1 LEU A 5 -2.798 4.299 -0.175 1.00 0.00 C ATOM 70 CD2 LEU A 5 -4.418 5.956 -1.203 1.00 0.00 C ATOM 0 H LEU A 5 -7.366 2.255 0.025 1.00 0.00 H new ATOM 0 HA LEU A 5 -6.596 4.051 -2.268 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -4.477 2.449 -1.012 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -4.428 3.476 -2.431 1.00 0.00 H new ATOM 0 HG LEU A 5 -4.892 4.544 0.328 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -2.436 5.135 0.424 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -2.726 3.379 0.405 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -2.191 4.208 -1.076 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -3.986 6.702 -0.536 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -3.897 5.980 -2.160 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -5.474 6.178 -1.360 1.00 0.00 H new ATOM 82 N SER A 6 -6.144 0.792 -2.438 1.00 0.00 N ATOM 83 CA SER A 6 -6.641 -0.606 -2.452 1.00 0.00 C ATOM 84 C SER A 6 -5.441 -1.433 -1.870 1.00 0.00 C ATOM 85 O SER A 6 -4.595 -1.877 -2.650 1.00 0.00 O ATOM 86 CB SER A 6 -7.181 -1.083 -3.815 1.00 0.00 C ATOM 87 OG SER A 6 -7.640 -2.423 -3.715 1.00 0.00 O ATOM 0 H SER A 6 -5.128 0.855 -2.510 1.00 0.00 H new ATOM 0 HA SER A 6 -7.539 -0.733 -1.848 1.00 0.00 H new ATOM 0 HB2 SER A 6 -7.995 -0.435 -4.140 1.00 0.00 H new ATOM 0 HB3 SER A 6 -6.398 -1.014 -4.570 1.00 0.00 H new ATOM 0 HG SER A 6 -7.983 -2.717 -4.585 1.00 0.00 H new ATOM 93 N PHE A 7 -5.150 -1.642 -0.544 1.00 0.00 N ATOM 94 CA PHE A 7 -5.962 -1.359 0.691 1.00 0.00 C ATOM 95 C PHE A 7 -7.164 -2.357 0.811 1.00 0.00 C ATOM 96 O PHE A 7 -7.730 -2.873 -0.156 1.00 0.00 O ATOM 97 CB PHE A 7 -6.257 0.147 0.959 1.00 0.00 C ATOM 98 CG PHE A 7 -6.911 0.486 2.317 1.00 0.00 C ATOM 99 CD1 PHE A 7 -6.127 0.744 3.429 1.00 0.00 C ATOM 100 CD2 PHE A 7 -8.290 0.409 2.471 1.00 0.00 C ATOM 101 CE1 PHE A 7 -6.711 1.010 4.650 1.00 0.00 C ATOM 102 CE2 PHE A 7 -8.870 0.652 3.700 1.00 0.00 C ATOM 103 CZ PHE A 7 -8.083 0.978 4.783 1.00 0.00 C ATOM 0 H PHE A 7 -4.252 -2.053 -0.288 1.00 0.00 H new ATOM 0 HA PHE A 7 -5.333 -1.573 1.555 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -5.319 0.698 0.884 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -6.907 0.515 0.165 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -5.051 0.737 3.340 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -8.912 0.158 1.624 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -6.092 1.244 5.504 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -9.942 0.586 3.813 1.00 0.00 H new ATOM 0 HZ PHE A 7 -8.540 1.208 5.734 1.00 0.00 H new ATOM 113 N ARG A 8 -7.381 -2.689 2.092 1.00 0.00 N ATOM 114 CA ARG A 8 -7.779 -4.014 2.628 1.00 0.00 C ATOM 115 C ARG A 8 -8.064 -3.762 4.156 1.00 0.00 C ATOM 116 O ARG A 8 -9.184 -4.028 4.601 1.00 0.00 O ATOM 117 CB ARG A 8 -6.798 -5.237 2.420 1.00 0.00 C ATOM 118 CG ARG A 8 -5.267 -4.958 2.535 1.00 0.00 C ATOM 119 CD ARG A 8 -4.548 -4.593 1.215 1.00 0.00 C ATOM 120 NE ARG A 8 -3.451 -3.597 1.390 1.00 0.00 N ATOM 121 CZ ARG A 8 -2.124 -3.805 1.181 1.00 0.00 C ATOM 122 NH1 ARG A 8 -1.542 -4.982 0.907 1.00 0.00 N ATOM 123 NH2 ARG A 8 -1.332 -2.753 1.257 1.00 0.00 N ATOM 0 H ARG A 8 -7.278 -1.999 2.836 1.00 0.00 H new ATOM 0 HA ARG A 8 -8.637 -4.353 2.048 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -7.056 -6.004 3.150 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -6.990 -5.659 1.433 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -5.117 -4.145 3.245 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -4.787 -5.841 2.956 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -4.137 -5.500 0.772 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -5.279 -4.197 0.510 1.00 0.00 H new ATOM 0 HE ARG A 8 -3.725 -2.664 1.698 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -2.108 -5.828 0.839 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -0.533 -5.031 0.766 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -1.723 -1.834 1.465 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -0.328 -2.858 1.108 1.00 0.00 H new ATOM 137 N ALA A 9 -7.046 -3.275 4.939 1.00 0.00 N ATOM 138 CA ALA A 9 -7.039 -3.111 6.411 1.00 0.00 C ATOM 139 C ALA A 9 -7.361 -4.394 7.254 1.00 0.00 C ATOM 140 O ALA A 9 -8.400 -4.523 7.906 1.00 0.00 O ATOM 141 CB ALA A 9 -7.718 -1.820 6.890 1.00 0.00 C ATOM 0 H ALA A 9 -6.165 -2.973 4.524 1.00 0.00 H new ATOM 0 HA ALA A 9 -5.984 -2.969 6.645 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -7.675 -1.768 7.978 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -7.203 -0.959 6.465 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -8.759 -1.815 6.568 1.00 0.00 H new ATOM 202 N GLY A 13 -0.897 -1.751 11.953 1.00 0.00 N ATOM 203 CA GLY A 13 0.527 -1.642 12.395 1.00 0.00 C ATOM 204 C GLY A 13 1.427 -2.891 12.296 1.00 0.00 C ATOM 205 O GLY A 13 2.199 -3.118 13.233 1.00 0.00 O ATOM 0 HA2 GLY A 13 0.995 -0.849 11.812 1.00 0.00 H new ATOM 0 HA3 GLY A 13 0.527 -1.315 13.435 1.00 0.00 H new ATOM 209 N PHE A 14 1.322 -3.692 11.208 1.00 0.00 N ATOM 210 CA PHE A 14 1.898 -5.080 11.111 1.00 0.00 C ATOM 211 C PHE A 14 1.982 -5.561 9.621 1.00 0.00 C ATOM 212 O PHE A 14 3.024 -6.112 9.252 1.00 0.00 O ATOM 213 CB PHE A 14 1.240 -6.199 12.035 1.00 0.00 C ATOM 214 CG PHE A 14 0.002 -5.835 12.878 1.00 0.00 C ATOM 215 CD1 PHE A 14 -1.237 -5.736 12.263 1.00 0.00 C ATOM 216 CD2 PHE A 14 0.162 -5.342 14.167 1.00 0.00 C ATOM 217 CE1 PHE A 14 -2.270 -5.092 12.892 1.00 0.00 C ATOM 218 CE2 PHE A 14 -0.874 -4.688 14.788 1.00 0.00 C ATOM 219 CZ PHE A 14 -2.076 -4.530 14.135 1.00 0.00 C ATOM 0 H PHE A 14 0.834 -3.402 10.360 1.00 0.00 H new ATOM 0 HA PHE A 14 2.900 -4.962 11.524 1.00 0.00 H new ATOM 0 HB2 PHE A 14 0.967 -7.037 11.394 1.00 0.00 H new ATOM 0 HB3 PHE A 14 2.010 -6.557 12.718 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -1.388 -6.168 11.285 1.00 0.00 H new ATOM 0 HD2 PHE A 14 1.102 -5.473 14.682 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -3.236 -5.025 12.414 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -0.746 -4.298 15.787 1.00 0.00 H new ATOM 0 HZ PHE A 14 -2.870 -3.963 14.599 1.00 0.00 H new ATOM 229 N ARG A 15 0.898 -5.415 8.817 1.00 0.00 N ATOM 230 CA ARG A 15 0.612 -6.276 7.626 1.00 0.00 C ATOM 231 C ARG A 15 0.619 -5.473 6.276 1.00 0.00 C ATOM 232 O ARG A 15 1.327 -5.917 5.368 1.00 0.00 O ATOM 233 CB ARG A 15 -0.731 -7.040 7.831 1.00 0.00 C ATOM 234 CG ARG A 15 -0.988 -7.932 9.090 1.00 0.00 C ATOM 235 CD ARG A 15 -2.451 -8.037 9.560 1.00 0.00 C ATOM 236 NE ARG A 15 -3.290 -8.954 8.737 1.00 0.00 N ATOM 237 CZ ARG A 15 -4.577 -9.308 8.986 1.00 0.00 C ATOM 238 NH1 ARG A 15 -5.327 -8.892 10.017 1.00 0.00 N ATOM 239 NH2 ARG A 15 -5.144 -10.140 8.132 1.00 0.00 N ATOM 0 H ARG A 15 0.191 -4.696 8.972 1.00 0.00 H new ATOM 0 HA ARG A 15 1.422 -7.001 7.544 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -1.525 -6.294 7.806 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -0.866 -7.679 6.959 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -0.623 -8.937 8.879 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -0.390 -7.542 9.914 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -2.465 -8.379 10.595 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -2.898 -7.043 9.547 1.00 0.00 H new ATOM 0 HE ARG A 15 -2.855 -9.355 7.906 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -4.936 -8.248 10.705 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -6.288 -9.219 10.113 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -4.617 -10.486 7.330 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -6.109 -10.437 8.274 1.00 0.00 H new ATOM 253 N GLY A 16 -0.135 -4.336 6.133 1.00 0.00 N ATOM 254 CA GLY A 16 -0.226 -3.515 4.897 1.00 0.00 C ATOM 255 C GLY A 16 1.107 -3.039 4.198 1.00 0.00 C ATOM 256 O GLY A 16 1.012 -3.107 2.966 1.00 0.00 O ATOM 0 H GLY A 16 -0.704 -3.965 6.894 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -0.797 -4.085 4.164 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -0.810 -2.625 5.134 1.00 0.00 H new ATOM 260 N PRO A 17 2.305 -2.602 4.759 1.00 0.00 N ATOM 261 CA PRO A 17 2.625 -2.423 6.212 1.00 0.00 C ATOM 262 C PRO A 17 2.355 -0.988 6.770 1.00 0.00 C ATOM 263 O PRO A 17 2.493 -0.019 6.015 1.00 0.00 O ATOM 264 CB PRO A 17 4.110 -2.829 6.245 1.00 0.00 C ATOM 265 CG PRO A 17 4.719 -2.437 4.902 1.00 0.00 C ATOM 266 CD PRO A 17 3.544 -2.521 3.940 1.00 0.00 C ATOM 0 HA PRO A 17 1.985 -3.015 6.866 1.00 0.00 H new ATOM 0 HB2 PRO A 17 4.627 -2.327 7.062 1.00 0.00 H new ATOM 0 HB3 PRO A 17 4.211 -3.901 6.414 1.00 0.00 H new ATOM 0 HG2 PRO A 17 5.143 -1.433 4.931 1.00 0.00 H new ATOM 0 HG3 PRO A 17 5.523 -3.114 4.613 1.00 0.00 H new ATOM 0 HD2 PRO A 17 3.518 -1.647 3.289 1.00 0.00 H new ATOM 0 HD3 PRO A 17 3.637 -3.396 3.296 1.00 0.00 H new ATOM 274 N GLY A 18 2.067 -0.882 8.089 1.00 0.00 N ATOM 275 CA GLY A 18 2.191 0.393 8.847 1.00 0.00 C ATOM 276 C GLY A 18 0.938 0.851 9.670 1.00 0.00 C ATOM 277 O GLY A 18 -0.147 0.510 9.182 1.00 0.00 O ATOM 0 H GLY A 18 1.745 -1.667 8.656 1.00 0.00 H new ATOM 0 HA2 GLY A 18 3.033 0.300 9.533 1.00 0.00 H new ATOM 0 HA3 GLY A 18 2.442 1.185 8.141 1.00 0.00 H new ATOM 281 N PRO A 19 0.958 1.634 10.828 1.00 0.00 N ATOM 282 CA PRO A 19 -0.276 2.018 11.570 1.00 0.00 C ATOM 283 C PRO A 19 -1.007 3.189 10.860 1.00 0.00 C ATOM 284 O PRO A 19 -0.645 4.366 10.984 1.00 0.00 O ATOM 285 CB PRO A 19 0.190 2.346 12.995 1.00 0.00 C ATOM 286 CG PRO A 19 1.617 1.829 13.094 1.00 0.00 C ATOM 287 CD PRO A 19 2.142 1.956 11.671 1.00 0.00 C ATOM 0 HA PRO A 19 -1.018 1.220 11.600 1.00 0.00 H new ATOM 0 HB2 PRO A 19 0.149 3.419 13.182 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -0.451 1.868 13.736 1.00 0.00 H new ATOM 0 HG2 PRO A 19 2.209 2.418 13.794 1.00 0.00 H new ATOM 0 HG3 PRO A 19 1.646 0.796 13.442 1.00 0.00 H new ATOM 0 HD2 PRO A 19 2.515 2.960 11.470 1.00 0.00 H new ATOM 0 HD3 PRO A 19 2.965 1.267 11.485 1.00 0.00 H new ATOM 295 N GLN A 20 -1.943 2.797 9.980 1.00 0.00 N ATOM 296 CA GLN A 20 -2.409 3.556 8.764 1.00 0.00 C ATOM 297 C GLN A 20 -3.005 2.517 7.767 1.00 0.00 C ATOM 298 O GLN A 20 -4.149 2.719 7.347 1.00 0.00 O ATOM 299 CB GLN A 20 -1.487 4.610 8.038 1.00 0.00 C ATOM 300 CG GLN A 20 -0.028 4.217 7.702 1.00 0.00 C ATOM 301 CD GLN A 20 0.122 3.429 6.396 1.00 0.00 C ATOM 302 OE1 GLN A 20 -0.268 3.889 5.327 1.00 0.00 O ATOM 303 NE2 GLN A 20 0.700 2.242 6.434 1.00 0.00 N ATOM 0 H GLN A 20 -2.429 1.906 10.084 1.00 0.00 H new ATOM 0 HA GLN A 20 -3.129 4.263 9.177 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -1.977 4.890 7.105 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -1.453 5.504 8.661 1.00 0.00 H new ATOM 0 HG2 GLN A 20 0.576 5.122 7.639 1.00 0.00 H new ATOM 0 HG3 GLN A 20 0.375 3.622 8.521 1.00 0.00 H new ATOM 0 HE21 GLN A 20 1.024 1.861 7.323 1.00 0.00 H new ATOM 0 HE22 GLN A 20 0.823 1.707 5.574 1.00 0.00 H new ATOM 312 N LEU A 21 -2.258 1.432 7.401 1.00 0.00 N ATOM 313 CA LEU A 21 -2.764 0.260 6.642 1.00 0.00 C ATOM 314 C LEU A 21 -1.828 -0.905 6.985 1.00 0.00 C ATOM 315 O LEU A 21 -0.604 -0.865 6.869 1.00 0.00 O ATOM 316 CB LEU A 21 -3.006 0.491 5.119 1.00 0.00 C ATOM 317 CG LEU A 21 -1.890 1.043 4.158 1.00 0.00 C ATOM 318 CD1 LEU A 21 -0.878 -0.035 3.702 1.00 0.00 C ATOM 319 CD2 LEU A 21 -2.484 1.761 2.925 1.00 0.00 C ATOM 320 OXT LEU A 21 -2.511 -1.978 7.492 1.00 0.00 O ATOM 0 H LEU A 21 -1.268 1.353 7.633 1.00 0.00 H new ATOM 0 HA LEU A 21 -3.784 0.033 6.952 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -3.327 -0.465 4.706 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -3.852 1.173 5.038 1.00 0.00 H new ATOM 0 HG LEU A 21 -1.342 1.770 4.758 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -0.138 0.417 3.042 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -0.378 -0.456 4.574 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -1.405 -0.826 3.169 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -1.675 2.125 2.291 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -3.102 1.063 2.360 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -3.094 2.602 3.253 1.00 0.00 H new