USER MOD reduce.3.24.130724 H: found=0, std=0, add=132, rem=0, adj=4 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 -75:sc= 1.23 USER MOD Single : A 3 MET CE :methyl 149:sc= 0 (180deg=-1.73) USER MOD Single : A 4 LYS NZ :NH3+ -125:sc= 0.481 (180deg=-1.45!) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 20 GLN : amide:sc= -2.22 K(o=-2.2,f=-5.5!) USER MOD ----------------------------------------------------------------- ATOM 13 N SER A 2 -3.297 5.468 4.700 1.00 0.00 N ATOM 14 CA SER A 2 -4.272 4.621 3.936 1.00 0.00 C ATOM 15 C SER A 2 -3.689 3.940 2.660 1.00 0.00 C ATOM 16 O SER A 2 -3.305 4.657 1.729 1.00 0.00 O ATOM 17 CB SER A 2 -5.589 5.362 3.614 1.00 0.00 C ATOM 18 OG SER A 2 -6.591 4.433 3.233 1.00 0.00 O ATOM 0 HA SER A 2 -4.501 3.810 4.627 1.00 0.00 H new ATOM 0 HB2 SER A 2 -5.919 5.928 4.485 1.00 0.00 H new ATOM 0 HB3 SER A 2 -5.424 6.080 2.811 1.00 0.00 H new ATOM 0 HG SER A 2 -6.415 4.117 2.322 1.00 0.00 H new ATOM 24 N MET A 3 -3.604 2.590 2.645 1.00 0.00 N ATOM 25 CA MET A 3 -2.965 1.806 1.547 1.00 0.00 C ATOM 26 C MET A 3 -3.995 0.758 0.988 1.00 0.00 C ATOM 27 O MET A 3 -4.618 0.091 1.813 1.00 0.00 O ATOM 28 CB MET A 3 -1.685 1.079 2.061 1.00 0.00 C ATOM 29 CG MET A 3 -0.387 1.918 2.115 1.00 0.00 C ATOM 30 SD MET A 3 0.070 2.551 0.475 1.00 0.00 S ATOM 31 CE MET A 3 0.980 1.172 -0.264 1.00 0.00 C ATOM 0 H MET A 3 -3.976 2.006 3.394 1.00 0.00 H new ATOM 0 HA MET A 3 -2.670 2.489 0.750 1.00 0.00 H new ATOM 0 HB2 MET A 3 -1.888 0.700 3.063 1.00 0.00 H new ATOM 0 HB3 MET A 3 -1.505 0.214 1.423 1.00 0.00 H new ATOM 0 HG2 MET A 3 -0.521 2.753 2.803 1.00 0.00 H new ATOM 0 HG3 MET A 3 0.425 1.307 2.509 1.00 0.00 H new ATOM 0 HE1 MET A 3 0.835 1.177 -1.344 1.00 0.00 H new ATOM 0 HE2 MET A 3 2.042 1.275 -0.040 1.00 0.00 H new ATOM 0 HE3 MET A 3 0.612 0.232 0.147 1.00 0.00 H new ATOM 41 N LYS A 4 -4.291 0.462 -0.310 1.00 0.00 N ATOM 42 CA LYS A 4 -3.493 0.811 -1.531 1.00 0.00 C ATOM 43 C LYS A 4 -4.357 1.720 -2.512 1.00 0.00 C ATOM 44 O LYS A 4 -4.526 1.351 -3.678 1.00 0.00 O ATOM 45 CB LYS A 4 -2.909 -0.464 -2.215 1.00 0.00 C ATOM 46 CG LYS A 4 -1.894 -1.366 -1.441 1.00 0.00 C ATOM 47 CD LYS A 4 -2.435 -2.682 -0.811 1.00 0.00 C ATOM 48 CE LYS A 4 -3.306 -2.688 0.472 1.00 0.00 C ATOM 49 NZ LYS A 4 -2.594 -2.217 1.673 1.00 0.00 N ATOM 0 H LYS A 4 -5.137 -0.054 -0.550 1.00 0.00 H new ATOM 0 HA LYS A 4 -2.627 1.403 -1.234 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -3.751 -1.094 -2.501 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -2.423 -0.144 -3.137 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -1.087 -1.628 -2.126 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -1.453 -0.768 -0.643 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -3.015 -3.185 -1.585 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -1.568 -3.309 -0.604 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -4.181 -2.059 0.309 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -3.669 -3.700 0.649 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -2.656 -2.939 2.419 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -1.595 -2.045 1.439 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -3.028 -1.334 2.010 1.00 0.00 H new ATOM 63 N LEU A 5 -4.958 2.923 -2.288 1.00 0.00 N ATOM 64 CA LEU A 5 -5.169 3.640 -0.980 1.00 0.00 C ATOM 65 C LEU A 5 -6.258 2.995 -0.082 1.00 0.00 C ATOM 66 O LEU A 5 -6.060 2.985 1.135 1.00 0.00 O ATOM 67 CB LEU A 5 -5.477 5.162 -1.173 1.00 0.00 C ATOM 68 CG LEU A 5 -4.384 6.087 -1.828 1.00 0.00 C ATOM 69 CD1 LEU A 5 -5.002 7.344 -2.487 1.00 0.00 C ATOM 70 CD2 LEU A 5 -3.227 6.507 -0.880 1.00 0.00 C ATOM 0 H LEU A 5 -5.337 3.462 -3.067 1.00 0.00 H new ATOM 0 HA LEU A 5 -4.216 3.538 -0.461 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -6.380 5.240 -1.779 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -5.714 5.576 -0.193 1.00 0.00 H new ATOM 0 HG LEU A 5 -3.938 5.454 -2.596 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -4.210 7.952 -2.925 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -5.700 7.040 -3.267 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -5.532 7.927 -1.733 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -2.525 7.142 -1.421 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -3.634 7.057 -0.031 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -2.709 5.617 -0.522 1.00 0.00 H new ATOM 82 N SER A 6 -7.345 2.430 -0.667 1.00 0.00 N ATOM 83 CA SER A 6 -8.350 1.621 0.056 1.00 0.00 C ATOM 84 C SER A 6 -7.757 0.196 0.382 1.00 0.00 C ATOM 85 O SER A 6 -7.409 -0.494 -0.578 1.00 0.00 O ATOM 86 CB SER A 6 -9.615 1.540 -0.806 1.00 0.00 C ATOM 87 OG SER A 6 -10.645 0.880 -0.084 1.00 0.00 O ATOM 0 H SER A 6 -7.547 2.526 -1.662 1.00 0.00 H new ATOM 0 HA SER A 6 -8.610 2.083 1.009 1.00 0.00 H new ATOM 0 HB2 SER A 6 -9.940 2.542 -1.088 1.00 0.00 H new ATOM 0 HB3 SER A 6 -9.403 1.002 -1.730 1.00 0.00 H new ATOM 0 HG SER A 6 -11.453 0.831 -0.637 1.00 0.00 H new ATOM 93 N PHE A 7 -7.489 -0.354 1.599 1.00 0.00 N ATOM 94 CA PHE A 7 -7.825 0.179 2.953 1.00 0.00 C ATOM 95 C PHE A 7 -6.645 0.009 3.944 1.00 0.00 C ATOM 96 O PHE A 7 -6.068 1.026 4.336 1.00 0.00 O ATOM 97 CB PHE A 7 -9.197 -0.380 3.442 1.00 0.00 C ATOM 98 CG PHE A 7 -9.452 -1.899 3.732 1.00 0.00 C ATOM 99 CD1 PHE A 7 -8.775 -2.964 3.131 1.00 0.00 C ATOM 100 CD2 PHE A 7 -10.459 -2.209 4.646 1.00 0.00 C ATOM 101 CE1 PHE A 7 -9.114 -4.273 3.407 1.00 0.00 C ATOM 102 CE2 PHE A 7 -10.795 -3.520 4.918 1.00 0.00 C ATOM 103 CZ PHE A 7 -10.131 -4.552 4.292 1.00 0.00 C ATOM 0 H PHE A 7 -6.997 -1.245 1.666 1.00 0.00 H new ATOM 0 HA PHE A 7 -7.965 1.258 2.893 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -9.437 0.154 4.362 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -9.935 -0.080 2.698 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -7.972 -2.759 2.438 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -10.984 -1.411 5.149 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -8.580 -5.080 2.928 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -11.582 -3.738 5.625 1.00 0.00 H new ATOM 0 HZ PHE A 7 -10.407 -5.576 4.495 1.00 0.00 H new ATOM 113 N ARG A 8 -6.298 -1.229 4.355 1.00 0.00 N ATOM 114 CA ARG A 8 -5.680 -1.503 5.676 1.00 0.00 C ATOM 115 C ARG A 8 -4.377 -2.329 5.363 1.00 0.00 C ATOM 116 O ARG A 8 -3.709 -2.123 4.347 1.00 0.00 O ATOM 117 CB ARG A 8 -6.766 -2.201 6.562 1.00 0.00 C ATOM 118 CG ARG A 8 -8.006 -1.410 7.023 1.00 0.00 C ATOM 119 CD ARG A 8 -9.050 -2.213 7.803 1.00 0.00 C ATOM 120 NE ARG A 8 -10.332 -1.454 7.842 1.00 0.00 N ATOM 121 CZ ARG A 8 -10.833 -0.742 8.887 1.00 0.00 C ATOM 122 NH1 ARG A 8 -10.296 -0.657 10.112 1.00 0.00 N ATOM 123 NH2 ARG A 8 -11.953 -0.076 8.677 1.00 0.00 N ATOM 0 H ARG A 8 -6.436 -2.064 3.786 1.00 0.00 H new ATOM 0 HA ARG A 8 -5.368 -0.634 6.255 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -7.123 -3.072 6.012 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -6.266 -2.571 7.457 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -7.674 -0.579 7.645 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -8.487 -0.979 6.145 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -9.204 -3.184 7.332 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -8.696 -2.403 8.816 1.00 0.00 H new ATOM 0 HE ARG A 8 -10.895 -1.470 6.992 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -9.432 -1.156 10.326 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -10.751 -0.094 10.830 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -12.403 -0.110 7.762 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -12.369 0.473 9.429 1.00 0.00 H new ATOM 137 N ALA A 9 -3.944 -3.303 6.187 1.00 0.00 N ATOM 138 CA ALA A 9 -4.241 -4.728 5.886 1.00 0.00 C ATOM 139 C ALA A 9 -3.991 -5.519 7.216 1.00 0.00 C ATOM 140 O ALA A 9 -2.834 -5.797 7.527 1.00 0.00 O ATOM 141 CB ALA A 9 -3.513 -5.399 4.705 1.00 0.00 C ATOM 0 H ALA A 9 -3.406 -3.145 7.039 1.00 0.00 H new ATOM 0 HA ALA A 9 -5.272 -4.751 5.533 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -3.839 -6.435 4.618 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -3.747 -4.866 3.783 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -2.437 -5.370 4.877 1.00 0.00 H new ATOM 202 N GLY A 13 -2.648 -2.844 10.203 1.00 0.00 N ATOM 203 CA GLY A 13 -1.705 -3.725 9.497 1.00 0.00 C ATOM 204 C GLY A 13 -0.264 -3.233 9.633 1.00 0.00 C ATOM 205 O GLY A 13 0.021 -2.086 9.286 1.00 0.00 O ATOM 0 HA2 GLY A 13 -1.784 -4.737 9.895 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -1.974 -3.776 8.442 1.00 0.00 H new ATOM 209 N PHE A 14 0.622 -4.141 10.069 1.00 0.00 N ATOM 210 CA PHE A 14 2.114 -3.945 10.045 1.00 0.00 C ATOM 211 C PHE A 14 2.728 -4.450 8.680 1.00 0.00 C ATOM 212 O PHE A 14 3.711 -5.197 8.610 1.00 0.00 O ATOM 213 CB PHE A 14 2.742 -4.609 11.328 1.00 0.00 C ATOM 214 CG PHE A 14 1.984 -4.504 12.681 1.00 0.00 C ATOM 215 CD1 PHE A 14 1.068 -5.511 12.976 1.00 0.00 C ATOM 216 CD2 PHE A 14 1.875 -3.279 13.324 1.00 0.00 C ATOM 217 CE1 PHE A 14 -0.036 -5.235 13.740 1.00 0.00 C ATOM 218 CE2 PHE A 14 0.761 -3.007 14.086 1.00 0.00 C ATOM 219 CZ PHE A 14 -0.216 -3.968 14.248 1.00 0.00 C ATOM 0 H PHE A 14 0.341 -5.043 10.454 1.00 0.00 H new ATOM 0 HA PHE A 14 2.362 -2.884 10.086 1.00 0.00 H new ATOM 0 HB2 PHE A 14 2.886 -5.668 11.113 1.00 0.00 H new ATOM 0 HB3 PHE A 14 3.732 -4.176 11.471 1.00 0.00 H new ATOM 0 HD1 PHE A 14 1.228 -6.511 12.602 1.00 0.00 H new ATOM 0 HD2 PHE A 14 2.660 -2.543 13.227 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -0.762 -6.008 13.943 1.00 0.00 H new ATOM 0 HE2 PHE A 14 0.652 -2.041 14.557 1.00 0.00 H new ATOM 0 HZ PHE A 14 -1.126 -3.725 14.776 1.00 0.00 H new ATOM 229 N ARG A 15 2.009 -4.120 7.585 1.00 0.00 N ATOM 230 CA ARG A 15 1.525 -5.115 6.570 1.00 0.00 C ATOM 231 C ARG A 15 1.090 -4.344 5.266 1.00 0.00 C ATOM 232 O ARG A 15 1.563 -4.732 4.194 1.00 0.00 O ATOM 233 CB ARG A 15 0.328 -6.026 7.040 1.00 0.00 C ATOM 234 CG ARG A 15 0.562 -7.030 8.196 1.00 0.00 C ATOM 235 CD ARG A 15 -0.729 -7.660 8.728 1.00 0.00 C ATOM 236 NE ARG A 15 -0.423 -8.638 9.801 1.00 0.00 N ATOM 237 CZ ARG A 15 -1.243 -9.004 10.819 1.00 0.00 C ATOM 238 NH1 ARG A 15 -2.481 -8.540 11.044 1.00 0.00 N ATOM 239 NH2 ARG A 15 -0.778 -9.902 11.669 1.00 0.00 N ATOM 0 H ARG A 15 1.741 -3.160 7.369 1.00 0.00 H new ATOM 0 HA ARG A 15 2.364 -5.790 6.397 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -0.491 -5.369 7.334 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -0.014 -6.593 6.175 1.00 0.00 H new ATOM 0 HG2 ARG A 15 1.228 -7.821 7.851 1.00 0.00 H new ATOM 0 HG3 ARG A 15 1.071 -6.519 9.013 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -1.389 -6.883 9.113 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -1.261 -8.156 7.916 1.00 0.00 H new ATOM 0 HE ARG A 15 0.496 -9.080 9.771 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -2.887 -7.845 10.417 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -3.017 -8.882 11.842 1.00 0.00 H new ATOM 0 HH21 ARG A 15 0.158 -10.287 11.543 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -1.355 -10.211 12.451 1.00 0.00 H new ATOM 253 N GLY A 16 0.210 -3.292 5.349 1.00 0.00 N ATOM 254 CA GLY A 16 -0.334 -2.517 4.210 1.00 0.00 C ATOM 255 C GLY A 16 0.675 -1.910 3.165 1.00 0.00 C ATOM 256 O GLY A 16 0.306 -2.098 2.000 1.00 0.00 O ATOM 0 H GLY A 16 -0.143 -2.960 6.246 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -1.024 -3.164 3.668 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -0.922 -1.695 4.619 1.00 0.00 H new ATOM 260 N PRO A 17 1.855 -1.213 3.412 1.00 0.00 N ATOM 261 CA PRO A 17 2.536 -1.015 4.732 1.00 0.00 C ATOM 262 C PRO A 17 1.768 -0.087 5.710 1.00 0.00 C ATOM 263 O PRO A 17 1.115 0.862 5.258 1.00 0.00 O ATOM 264 CB PRO A 17 3.940 -0.488 4.375 1.00 0.00 C ATOM 265 CG PRO A 17 4.157 -0.940 2.940 1.00 0.00 C ATOM 266 CD PRO A 17 2.772 -0.813 2.319 1.00 0.00 C ATOM 0 HA PRO A 17 2.581 -1.950 5.290 1.00 0.00 H new ATOM 0 HB2 PRO A 17 3.992 0.597 4.462 1.00 0.00 H new ATOM 0 HB3 PRO A 17 4.700 -0.898 5.040 1.00 0.00 H new ATOM 0 HG2 PRO A 17 4.887 -0.314 2.427 1.00 0.00 H new ATOM 0 HG3 PRO A 17 4.527 -1.964 2.892 1.00 0.00 H new ATOM 0 HD2 PRO A 17 2.576 0.206 1.985 1.00 0.00 H new ATOM 0 HD3 PRO A 17 2.663 -1.460 1.449 1.00 0.00 H new ATOM 274 N GLY A 18 1.891 -0.367 7.027 1.00 0.00 N ATOM 275 CA GLY A 18 1.270 0.450 8.096 1.00 0.00 C ATOM 276 C GLY A 18 2.023 0.427 9.477 1.00 0.00 C ATOM 277 O GLY A 18 3.249 0.263 9.404 1.00 0.00 O ATOM 0 H GLY A 18 2.422 -1.164 7.379 1.00 0.00 H new ATOM 0 HA2 GLY A 18 1.206 1.482 7.752 1.00 0.00 H new ATOM 0 HA3 GLY A 18 0.249 0.102 8.251 1.00 0.00 H new ATOM 281 N PRO A 19 1.419 0.623 10.717 1.00 0.00 N ATOM 282 CA PRO A 19 -0.042 0.756 10.999 1.00 0.00 C ATOM 283 C PRO A 19 -0.591 2.116 10.491 1.00 0.00 C ATOM 284 O PRO A 19 -0.242 3.179 11.017 1.00 0.00 O ATOM 285 CB PRO A 19 -0.171 0.538 12.510 1.00 0.00 C ATOM 286 CG PRO A 19 1.194 0.895 13.099 1.00 0.00 C ATOM 287 CD PRO A 19 2.181 0.557 11.983 1.00 0.00 C ATOM 0 HA PRO A 19 -0.653 0.027 10.467 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -0.955 1.167 12.931 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -0.436 -0.495 12.735 1.00 0.00 H new ATOM 0 HG2 PRO A 19 1.247 1.949 13.372 1.00 0.00 H new ATOM 0 HG3 PRO A 19 1.401 0.321 14.002 1.00 0.00 H new ATOM 0 HD2 PRO A 19 3.012 1.262 11.973 1.00 0.00 H new ATOM 0 HD3 PRO A 19 2.607 -0.436 12.129 1.00 0.00 H new ATOM 295 N GLN A 20 -1.428 2.014 9.452 1.00 0.00 N ATOM 296 CA GLN A 20 -2.171 3.159 8.837 1.00 0.00 C ATOM 297 C GLN A 20 -3.702 3.053 9.083 1.00 0.00 C ATOM 298 O GLN A 20 -4.286 4.089 9.419 1.00 0.00 O ATOM 299 CB GLN A 20 -1.827 3.439 7.333 1.00 0.00 C ATOM 300 CG GLN A 20 -1.635 2.316 6.281 1.00 0.00 C ATOM 301 CD GLN A 20 -2.808 1.351 6.071 1.00 0.00 C ATOM 302 OE1 GLN A 20 -3.779 1.667 5.391 1.00 0.00 O ATOM 303 NE2 GLN A 20 -2.754 0.174 6.674 1.00 0.00 N ATOM 0 H GLN A 20 -1.623 1.123 8.995 1.00 0.00 H new ATOM 0 HA GLN A 20 -1.808 4.042 9.363 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -2.617 4.086 6.952 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -0.907 4.023 7.331 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -1.406 2.784 5.324 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -0.761 1.730 6.566 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -1.940 -0.074 7.236 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -3.527 -0.485 6.577 1.00 0.00 H new ATOM 312 N LEU A 21 -4.340 1.864 8.908 1.00 0.00 N ATOM 313 CA LEU A 21 -5.803 1.667 9.124 1.00 0.00 C ATOM 314 C LEU A 21 -6.065 0.248 9.639 1.00 0.00 C ATOM 315 O LEU A 21 -6.749 0.022 10.635 1.00 0.00 O ATOM 316 CB LEU A 21 -6.731 2.024 7.913 1.00 0.00 C ATOM 317 CG LEU A 21 -6.736 3.497 7.353 1.00 0.00 C ATOM 318 CD1 LEU A 21 -7.548 3.595 6.040 1.00 0.00 C ATOM 319 CD2 LEU A 21 -7.249 4.587 8.339 1.00 0.00 C ATOM 320 OXT LEU A 21 -5.462 -0.722 8.879 1.00 0.00 O ATOM 0 H LEU A 21 -3.857 1.015 8.614 1.00 0.00 H new ATOM 0 HA LEU A 21 -6.085 2.402 9.878 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -6.464 1.361 7.090 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -7.754 1.779 8.201 1.00 0.00 H new ATOM 0 HG LEU A 21 -5.681 3.709 7.180 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -7.533 4.623 5.679 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -7.106 2.940 5.289 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -8.578 3.291 6.226 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -7.211 5.563 7.855 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -8.277 4.364 8.625 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -6.619 4.599 9.228 1.00 0.00 H new