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 180:sc= -0.0818 USER MOD Single : A 3 MET CE :methyl -177:sc= 0 (180deg=-0.00982) 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 :FLIP amide:sc= 0 F(o=-2.2!,f=0) USER MOD ----------------------------------------------------------------- ATOM 13 N SER A 2 -2.489 7.301 3.945 1.00 0.00 N ATOM 14 CA SER A 2 -1.685 6.610 4.986 1.00 0.00 C ATOM 15 C SER A 2 -2.000 5.070 4.884 1.00 0.00 C ATOM 16 O SER A 2 -2.592 4.517 5.815 1.00 0.00 O ATOM 17 CB SER A 2 -1.923 7.261 6.370 1.00 0.00 C ATOM 18 OG SER A 2 -1.165 6.582 7.359 1.00 0.00 O ATOM 0 HA SER A 2 -0.612 6.720 4.832 1.00 0.00 H new ATOM 0 HB2 SER A 2 -1.639 8.313 6.340 1.00 0.00 H new ATOM 0 HB3 SER A 2 -2.983 7.223 6.622 1.00 0.00 H new ATOM 0 HG SER A 2 -1.318 6.999 8.232 1.00 0.00 H new ATOM 24 N MET A 3 -1.653 4.216 3.871 1.00 0.00 N ATOM 25 CA MET A 3 -1.061 4.537 2.534 1.00 0.00 C ATOM 26 C MET A 3 -1.536 3.438 1.536 1.00 0.00 C ATOM 27 O MET A 3 -1.574 2.245 1.860 1.00 0.00 O ATOM 28 CB MET A 3 0.494 4.619 2.615 1.00 0.00 C ATOM 29 CG MET A 3 1.227 5.271 1.420 1.00 0.00 C ATOM 30 SD MET A 3 2.936 4.682 1.336 1.00 0.00 S ATOM 31 CE MET A 3 2.785 3.246 0.246 1.00 0.00 C ATOM 0 H MET A 3 -1.791 3.211 3.977 1.00 0.00 H new ATOM 0 HA MET A 3 -1.396 5.515 2.190 1.00 0.00 H new ATOM 0 HB2 MET A 3 0.757 5.172 3.516 1.00 0.00 H new ATOM 0 HB3 MET A 3 0.880 3.607 2.738 1.00 0.00 H new ATOM 0 HG2 MET A 3 0.707 5.033 0.492 1.00 0.00 H new ATOM 0 HG3 MET A 3 1.214 6.356 1.524 1.00 0.00 H new ATOM 0 HE1 MET A 3 3.755 2.757 0.152 1.00 0.00 H new ATOM 0 HE2 MET A 3 2.064 2.545 0.666 1.00 0.00 H new ATOM 0 HE3 MET A 3 2.445 3.570 -0.738 1.00 0.00 H new ATOM 41 N LYS A 4 -1.867 3.874 0.290 1.00 0.00 N ATOM 42 CA LYS A 4 -2.479 3.057 -0.821 1.00 0.00 C ATOM 43 C LYS A 4 -3.919 2.637 -0.397 1.00 0.00 C ATOM 44 O LYS A 4 -4.095 1.607 0.267 1.00 0.00 O ATOM 45 CB LYS A 4 -1.667 1.849 -1.373 1.00 0.00 C ATOM 46 CG LYS A 4 -0.262 2.142 -1.979 1.00 0.00 C ATOM 47 CD LYS A 4 0.548 0.903 -2.436 1.00 0.00 C ATOM 48 CE LYS A 4 1.259 0.107 -1.318 1.00 0.00 C ATOM 49 NZ LYS A 4 1.842 -1.141 -1.834 1.00 0.00 N ATOM 0 H LYS A 4 -1.713 4.843 0.010 1.00 0.00 H new ATOM 0 HA LYS A 4 -2.484 3.722 -1.684 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -1.541 1.131 -0.563 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -2.269 1.362 -2.140 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -0.388 2.806 -2.834 1.00 0.00 H new ATOM 0 HG3 LYS A 4 0.326 2.684 -1.238 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -0.126 0.228 -2.963 1.00 0.00 H new ATOM 0 HD3 LYS A 4 1.299 1.230 -3.155 1.00 0.00 H new ATOM 0 HE2 LYS A 4 2.043 0.721 -0.875 1.00 0.00 H new ATOM 0 HE3 LYS A 4 0.548 -0.123 -0.525 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 2.311 -1.651 -1.059 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 1.089 -1.736 -2.234 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 2.538 -0.919 -2.574 1.00 0.00 H new ATOM 63 N LEU A 5 -4.926 3.503 -0.669 1.00 0.00 N ATOM 64 CA LEU A 5 -6.176 3.576 0.145 1.00 0.00 C ATOM 65 C LEU A 5 -7.107 2.385 -0.182 1.00 0.00 C ATOM 66 O LEU A 5 -7.310 2.038 -1.351 1.00 0.00 O ATOM 67 CB LEU A 5 -6.960 4.923 0.006 1.00 0.00 C ATOM 68 CG LEU A 5 -6.269 6.264 0.468 1.00 0.00 C ATOM 69 CD1 LEU A 5 -5.360 6.883 -0.628 1.00 0.00 C ATOM 70 CD2 LEU A 5 -7.289 7.326 0.953 1.00 0.00 C ATOM 0 H LEU A 5 -4.902 4.164 -1.446 1.00 0.00 H new ATOM 0 HA LEU A 5 -5.849 3.524 1.184 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -7.232 5.038 -1.043 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -7.889 4.822 0.567 1.00 0.00 H new ATOM 0 HG LEU A 5 -5.641 5.977 1.311 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -4.912 7.803 -0.252 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -4.572 6.176 -0.889 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -5.956 7.105 -1.513 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -6.758 8.228 1.259 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -7.977 7.567 0.142 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -7.851 6.931 1.800 1.00 0.00 H new ATOM 82 N SER A 6 -7.642 1.758 0.898 1.00 0.00 N ATOM 83 CA SER A 6 -8.392 0.464 0.894 1.00 0.00 C ATOM 84 C SER A 6 -7.480 -0.712 0.437 1.00 0.00 C ATOM 85 O SER A 6 -7.341 -0.980 -0.765 1.00 0.00 O ATOM 86 CB SER A 6 -9.745 0.519 0.147 1.00 0.00 C ATOM 87 OG SER A 6 -10.624 1.417 0.807 1.00 0.00 O ATOM 0 H SER A 6 -7.562 2.152 1.835 1.00 0.00 H new ATOM 0 HA SER A 6 -8.676 0.270 1.928 1.00 0.00 H new ATOM 0 HB2 SER A 6 -9.589 0.840 -0.883 1.00 0.00 H new ATOM 0 HB3 SER A 6 -10.189 -0.476 0.107 1.00 0.00 H new ATOM 0 HG SER A 6 -11.479 1.449 0.329 1.00 0.00 H new ATOM 93 N PHE A 7 -6.790 -1.314 1.424 1.00 0.00 N ATOM 94 CA PHE A 7 -5.609 -2.182 1.192 1.00 0.00 C ATOM 95 C PHE A 7 -6.034 -3.618 1.562 1.00 0.00 C ATOM 96 O PHE A 7 -6.505 -4.321 0.661 1.00 0.00 O ATOM 97 CB PHE A 7 -4.381 -1.501 1.865 1.00 0.00 C ATOM 98 CG PHE A 7 -2.987 -2.151 1.702 1.00 0.00 C ATOM 99 CD1 PHE A 7 -2.301 -2.080 0.490 1.00 0.00 C ATOM 100 CD2 PHE A 7 -2.331 -2.698 2.800 1.00 0.00 C ATOM 101 CE1 PHE A 7 -1.023 -2.590 0.373 1.00 0.00 C ATOM 102 CE2 PHE A 7 -1.054 -3.207 2.676 1.00 0.00 C ATOM 103 CZ PHE A 7 -0.400 -3.154 1.464 1.00 0.00 C ATOM 0 H PHE A 7 -7.033 -1.215 2.410 1.00 0.00 H new ATOM 0 HA PHE A 7 -5.259 -2.295 0.166 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -4.317 -0.483 1.482 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -4.588 -1.428 2.933 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -2.774 -1.622 -0.366 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -2.826 -2.725 3.759 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -0.511 -2.546 -0.577 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -0.565 -3.648 3.532 1.00 0.00 H new ATOM 0 HZ PHE A 7 0.599 -3.554 1.370 1.00 0.00 H new ATOM 113 N ARG A 8 -5.890 -4.042 2.837 1.00 0.00 N ATOM 114 CA ARG A 8 -6.208 -5.412 3.320 1.00 0.00 C ATOM 115 C ARG A 8 -6.500 -5.300 4.860 1.00 0.00 C ATOM 116 O ARG A 8 -7.608 -5.700 5.214 1.00 0.00 O ATOM 117 CB ARG A 8 -5.147 -6.537 3.070 1.00 0.00 C ATOM 118 CG ARG A 8 -4.596 -6.740 1.626 1.00 0.00 C ATOM 119 CD ARG A 8 -3.388 -5.860 1.210 1.00 0.00 C ATOM 120 NE ARG A 8 -3.575 -5.052 -0.032 1.00 0.00 N ATOM 121 CZ ARG A 8 -3.335 -5.453 -1.309 1.00 0.00 C ATOM 122 NH1 ARG A 8 -2.927 -6.672 -1.689 1.00 0.00 N ATOM 123 NH2 ARG A 8 -3.525 -4.561 -2.264 1.00 0.00 N ATOM 0 H ARG A 8 -5.543 -3.432 3.577 1.00 0.00 H new ATOM 0 HA ARG A 8 -7.058 -5.743 2.723 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -4.297 -6.340 3.723 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -5.585 -7.482 3.392 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -4.309 -7.786 1.515 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -5.409 -6.556 0.923 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -3.155 -5.182 2.031 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -2.521 -6.506 1.074 1.00 0.00 H new ATOM 0 HE ARG A 8 -3.919 -4.100 0.090 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -2.769 -7.398 -0.990 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -2.775 -6.874 -2.677 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -3.838 -3.620 -2.028 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -3.358 -4.813 -3.238 1.00 0.00 H new ATOM 137 N ALA A 9 -5.695 -4.833 5.871 1.00 0.00 N ATOM 138 CA ALA A 9 -4.334 -4.238 5.767 1.00 0.00 C ATOM 139 C ALA A 9 -3.353 -4.920 6.749 1.00 0.00 C ATOM 140 O ALA A 9 -3.726 -5.405 7.822 1.00 0.00 O ATOM 141 CB ALA A 9 -4.459 -2.741 6.055 1.00 0.00 C ATOM 0 H ALA A 9 -6.009 -4.869 6.841 1.00 0.00 H new ATOM 0 HA ALA A 9 -3.929 -4.393 4.767 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -3.476 -2.274 5.987 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -5.129 -2.285 5.326 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -4.861 -2.596 7.058 1.00 0.00 H new ATOM 202 N GLY A 13 1.035 -1.681 9.040 1.00 0.00 N ATOM 203 CA GLY A 13 0.164 -1.713 10.229 1.00 0.00 C ATOM 204 C GLY A 13 -0.806 -2.889 10.040 1.00 0.00 C ATOM 205 O GLY A 13 -1.612 -2.879 9.103 1.00 0.00 O ATOM 0 HA2 GLY A 13 0.754 -1.841 11.137 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -0.382 -0.775 10.333 1.00 0.00 H new ATOM 209 N PHE A 14 -0.673 -3.895 10.914 1.00 0.00 N ATOM 210 CA PHE A 14 -1.203 -5.283 10.694 1.00 0.00 C ATOM 211 C PHE A 14 -2.715 -5.476 11.066 1.00 0.00 C ATOM 212 O PHE A 14 -3.111 -6.388 11.807 1.00 0.00 O ATOM 213 CB PHE A 14 -0.243 -6.269 11.451 1.00 0.00 C ATOM 214 CG PHE A 14 1.280 -6.198 11.168 1.00 0.00 C ATOM 215 CD1 PHE A 14 2.027 -5.288 11.909 1.00 0.00 C ATOM 216 CD2 PHE A 14 1.759 -6.634 9.940 1.00 0.00 C ATOM 217 CE1 PHE A 14 3.067 -4.623 11.312 1.00 0.00 C ATOM 218 CE2 PHE A 14 2.800 -5.962 9.347 1.00 0.00 C ATOM 219 CZ PHE A 14 3.406 -4.914 10.008 1.00 0.00 C ATOM 0 H PHE A 14 -0.193 -3.786 11.807 1.00 0.00 H new ATOM 0 HA PHE A 14 -1.204 -5.497 9.625 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -0.387 -6.113 12.520 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -0.572 -7.284 11.230 1.00 0.00 H new ATOM 0 HD1 PHE A 14 1.790 -5.107 12.947 1.00 0.00 H new ATOM 0 HD2 PHE A 14 1.318 -7.493 9.456 1.00 0.00 H new ATOM 0 HE1 PHE A 14 3.618 -3.874 11.861 1.00 0.00 H new ATOM 0 HE2 PHE A 14 3.143 -6.254 8.365 1.00 0.00 H new ATOM 0 HZ PHE A 14 4.150 -4.318 9.501 1.00 0.00 H new ATOM 229 N ARG A 15 -3.559 -4.532 10.590 1.00 0.00 N ATOM 230 CA ARG A 15 -4.674 -3.961 11.418 1.00 0.00 C ATOM 231 C ARG A 15 -5.957 -3.735 10.546 1.00 0.00 C ATOM 232 O ARG A 15 -6.963 -4.378 10.866 1.00 0.00 O ATOM 233 CB ARG A 15 -4.210 -2.684 12.205 1.00 0.00 C ATOM 234 CG ARG A 15 -3.073 -2.847 13.270 1.00 0.00 C ATOM 235 CD ARG A 15 -2.267 -1.593 13.637 1.00 0.00 C ATOM 236 NE ARG A 15 -2.993 -0.644 14.528 1.00 0.00 N ATOM 237 CZ ARG A 15 -2.471 0.456 15.130 1.00 0.00 C ATOM 238 NH1 ARG A 15 -1.206 0.889 15.024 1.00 0.00 N ATOM 239 NH2 ARG A 15 -3.285 1.165 15.889 1.00 0.00 N ATOM 0 H ARG A 15 -3.500 -4.145 9.648 1.00 0.00 H new ATOM 0 HA ARG A 15 -4.951 -4.688 12.182 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -3.880 -1.944 11.476 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -5.082 -2.268 12.709 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -3.520 -3.240 14.183 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -2.376 -3.602 12.906 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -1.342 -1.899 14.126 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -1.987 -1.073 12.721 1.00 0.00 H new ATOM 0 HE ARG A 15 -3.979 -0.840 14.703 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -0.538 0.376 14.448 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -0.912 1.731 15.519 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -4.257 0.878 16.001 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -2.942 2.000 16.363 1.00 0.00 H new ATOM 253 N GLY A 16 -5.945 -2.860 9.495 1.00 0.00 N ATOM 254 CA GLY A 16 -7.126 -2.549 8.657 1.00 0.00 C ATOM 255 C GLY A 16 -8.116 -1.563 9.355 1.00 0.00 C ATOM 256 O GLY A 16 -9.149 -2.123 9.742 1.00 0.00 O ATOM 0 H GLY A 16 -5.107 -2.353 9.211 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -6.793 -2.116 7.713 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -7.650 -3.474 8.416 1.00 0.00 H new ATOM 260 N PRO A 17 -7.935 -0.201 9.557 1.00 0.00 N ATOM 261 CA PRO A 17 -6.775 0.638 9.103 1.00 0.00 C ATOM 262 C PRO A 17 -5.443 0.346 9.857 1.00 0.00 C ATOM 263 O PRO A 17 -5.480 -0.145 10.992 1.00 0.00 O ATOM 264 CB PRO A 17 -7.280 2.088 9.269 1.00 0.00 C ATOM 265 CG PRO A 17 -8.795 1.975 9.320 1.00 0.00 C ATOM 266 CD PRO A 17 -9.026 0.665 10.057 1.00 0.00 C ATOM 0 HA PRO A 17 -6.493 0.416 8.074 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -6.887 2.541 10.180 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -6.959 2.715 8.437 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -9.243 2.817 9.847 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -9.230 1.956 8.321 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -8.973 0.796 11.138 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -10.007 0.245 9.835 1.00 0.00 H new ATOM 274 N GLY A 18 -4.286 0.674 9.223 1.00 0.00 N ATOM 275 CA GLY A 18 -2.927 0.415 9.766 1.00 0.00 C ATOM 276 C GLY A 18 -2.586 1.219 11.065 1.00 0.00 C ATOM 277 O GLY A 18 -3.256 0.842 12.033 1.00 0.00 O ATOM 0 H GLY A 18 -4.271 1.130 8.311 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -2.830 -0.650 9.976 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -2.191 0.657 9.000 1.00 0.00 H new ATOM 281 N PRO A 19 -1.666 2.247 11.205 1.00 0.00 N ATOM 282 CA PRO A 19 -0.920 2.929 10.102 1.00 0.00 C ATOM 283 C PRO A 19 0.282 2.126 9.469 1.00 0.00 C ATOM 284 O PRO A 19 0.864 1.325 10.201 1.00 0.00 O ATOM 285 CB PRO A 19 -0.477 4.270 10.694 1.00 0.00 C ATOM 286 CG PRO A 19 -1.392 4.481 11.892 1.00 0.00 C ATOM 287 CD PRO A 19 -1.597 3.071 12.433 1.00 0.00 C ATOM 0 HA PRO A 19 -1.579 3.035 9.240 1.00 0.00 H new ATOM 0 HB2 PRO A 19 0.570 4.244 10.995 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -0.581 5.077 9.969 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -0.936 5.134 12.636 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -2.336 4.941 11.600 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -0.775 2.764 13.079 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -2.511 2.994 13.022 1.00 0.00 H new ATOM 295 N GLN A 20 0.800 2.244 8.206 1.00 0.00 N ATOM 296 CA GLN A 20 0.249 3.081 7.075 1.00 0.00 C ATOM 297 C GLN A 20 -0.420 2.136 6.043 1.00 0.00 C ATOM 298 O GLN A 20 -0.028 1.997 4.879 1.00 0.00 O ATOM 299 CB GLN A 20 1.306 4.060 6.480 1.00 0.00 C ATOM 300 CG GLN A 20 1.804 5.208 7.399 1.00 0.00 C ATOM 301 CD GLN A 20 2.985 4.791 8.290 1.00 0.00 C ATOM 302 OE1 GLN A 20 2.717 4.353 9.510 1.00 0.00 O flip ATOM 303 NE2 GLN A 20 4.141 4.833 7.871 1.00 0.00 N flip ATOM 0 H GLN A 20 1.645 1.742 7.932 1.00 0.00 H new ATOM 0 HA GLN A 20 -0.521 3.755 7.451 1.00 0.00 H new ATOM 0 HB2 GLN A 20 2.172 3.475 6.170 1.00 0.00 H new ATOM 0 HB3 GLN A 20 0.884 4.506 5.580 1.00 0.00 H new ATOM 0 HG2 GLN A 20 2.102 6.056 6.783 1.00 0.00 H new ATOM 0 HG3 GLN A 20 0.981 5.545 8.029 1.00 0.00 H new ATOM 0 HE21 GLN A 20 4.330 5.173 6.928 1.00 0.00 H new ATOM 0 HE22 GLN A 20 4.911 4.527 8.466 1.00 0.00 H new ATOM 312 N LEU A 21 -1.470 1.455 6.551 1.00 0.00 N ATOM 313 CA LEU A 21 -2.130 0.253 5.946 1.00 0.00 C ATOM 314 C LEU A 21 -1.139 -0.918 5.718 1.00 0.00 C ATOM 315 O LEU A 21 -0.351 -0.968 4.774 1.00 0.00 O ATOM 316 CB LEU A 21 -3.031 0.487 4.685 1.00 0.00 C ATOM 317 CG LEU A 21 -4.154 1.596 4.699 1.00 0.00 C ATOM 318 CD1 LEU A 21 -4.690 1.904 3.285 1.00 0.00 C ATOM 319 CD2 LEU A 21 -5.351 1.322 5.652 1.00 0.00 C ATOM 320 OXT LEU A 21 -1.230 -1.871 6.698 1.00 0.00 O ATOM 0 H LEU A 21 -1.907 1.731 7.430 1.00 0.00 H new ATOM 0 HA LEU A 21 -2.844 -0.025 6.721 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -2.366 0.713 3.851 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -3.518 -0.461 4.457 1.00 0.00 H new ATOM 0 HG LEU A 21 -3.634 2.466 5.099 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -5.460 2.673 3.347 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -3.874 2.258 2.656 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -5.115 0.999 2.852 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -6.064 2.143 5.586 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -5.841 0.392 5.363 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -4.989 1.238 6.677 1.00 0.00 H new