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 USER MOD Single : A 3 MET CE :methyl 169:sc= 0 (180deg=-0.11) USER MOD Single : A 4 LYS NZ :NH3+ -126:sc= 0.962 (180deg=0.0267) USER MOD Single : A 6 SER OG : rot -19:sc= 1.28 USER MOD Single : A 20 GLN : amide:sc= -0.0112 X(o=-0.011,f=0) USER MOD ----------------------------------------------------------------- ATOM 13 N SER A 2 -2.085 6.135 5.437 1.00 0.00 N ATOM 14 CA SER A 2 -3.110 5.439 4.595 1.00 0.00 C ATOM 15 C SER A 2 -2.772 5.420 3.077 1.00 0.00 C ATOM 16 O SER A 2 -2.709 6.487 2.456 1.00 0.00 O ATOM 17 CB SER A 2 -4.561 5.920 4.822 1.00 0.00 C ATOM 18 OG SER A 2 -5.480 5.039 4.190 1.00 0.00 O ATOM 0 HA SER A 2 -3.060 4.411 4.954 1.00 0.00 H new ATOM 0 HB2 SER A 2 -4.771 5.970 5.890 1.00 0.00 H new ATOM 0 HB3 SER A 2 -4.683 6.928 4.426 1.00 0.00 H new ATOM 0 HG SER A 2 -6.395 5.355 4.344 1.00 0.00 H new ATOM 24 N MET A 3 -2.530 4.209 2.535 1.00 0.00 N ATOM 25 CA MET A 3 -2.035 3.985 1.148 1.00 0.00 C ATOM 26 C MET A 3 -2.717 2.690 0.567 1.00 0.00 C ATOM 27 O MET A 3 -2.701 1.682 1.273 1.00 0.00 O ATOM 28 CB MET A 3 -0.487 3.810 1.117 1.00 0.00 C ATOM 29 CG MET A 3 0.337 5.113 1.111 1.00 0.00 C ATOM 30 SD MET A 3 0.063 6.046 -0.420 1.00 0.00 S ATOM 31 CE MET A 3 1.259 5.313 -1.563 1.00 0.00 C ATOM 0 H MET A 3 -2.673 3.341 3.051 1.00 0.00 H new ATOM 0 HA MET A 3 -2.289 4.857 0.545 1.00 0.00 H new ATOM 0 HB2 MET A 3 -0.190 3.219 1.983 1.00 0.00 H new ATOM 0 HB3 MET A 3 -0.224 3.232 0.231 1.00 0.00 H new ATOM 0 HG2 MET A 3 0.062 5.726 1.969 1.00 0.00 H new ATOM 0 HG3 MET A 3 1.396 4.878 1.214 1.00 0.00 H new ATOM 0 HE1 MET A 3 1.055 5.661 -2.576 1.00 0.00 H new ATOM 0 HE2 MET A 3 2.267 5.609 -1.274 1.00 0.00 H new ATOM 0 HE3 MET A 3 1.176 4.227 -1.529 1.00 0.00 H new ATOM 41 N LYS A 4 -3.308 2.515 -0.650 1.00 0.00 N ATOM 42 CA LYS A 4 -3.226 3.424 -1.845 1.00 0.00 C ATOM 43 C LYS A 4 -4.597 4.136 -2.251 1.00 0.00 C ATOM 44 O LYS A 4 -4.680 4.564 -3.406 1.00 0.00 O ATOM 45 CB LYS A 4 -2.570 2.643 -3.036 1.00 0.00 C ATOM 46 CG LYS A 4 -1.053 2.244 -2.934 1.00 0.00 C ATOM 47 CD LYS A 4 -0.679 0.765 -2.682 1.00 0.00 C ATOM 48 CE LYS A 4 -0.958 0.154 -1.291 1.00 0.00 C ATOM 49 NZ LYS A 4 -0.403 -1.205 -1.191 1.00 0.00 N ATOM 0 H LYS A 4 -3.885 1.696 -0.840 1.00 0.00 H new ATOM 0 HA LYS A 4 -2.593 4.265 -1.564 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -3.143 1.728 -3.186 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -2.693 3.247 -3.935 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -0.569 2.552 -3.861 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -0.611 2.836 -2.132 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -1.207 0.161 -3.420 1.00 0.00 H new ATOM 0 HD3 LYS A 4 0.387 0.655 -2.883 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -0.522 0.787 -0.518 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -2.033 0.126 -1.111 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -1.151 -1.864 -0.895 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -0.030 -1.497 -2.117 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 0.365 -1.216 -0.490 1.00 0.00 H new ATOM 63 N LEU A 5 -5.736 4.423 -1.556 1.00 0.00 N ATOM 64 CA LEU A 5 -6.040 4.258 -0.108 1.00 0.00 C ATOM 65 C LEU A 5 -6.969 3.017 0.074 1.00 0.00 C ATOM 66 O LEU A 5 -7.669 2.576 -0.847 1.00 0.00 O ATOM 67 CB LEU A 5 -6.660 5.598 0.444 1.00 0.00 C ATOM 68 CG LEU A 5 -5.711 6.821 0.738 1.00 0.00 C ATOM 69 CD1 LEU A 5 -5.304 7.627 -0.526 1.00 0.00 C ATOM 70 CD2 LEU A 5 -6.297 7.789 1.797 1.00 0.00 C ATOM 0 H LEU A 5 -6.541 4.814 -2.046 1.00 0.00 H new ATOM 0 HA LEU A 5 -5.138 4.067 0.474 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -7.412 5.931 -0.272 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -7.184 5.360 1.369 1.00 0.00 H new ATOM 0 HG LEU A 5 -4.808 6.359 1.137 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -4.651 8.451 -0.238 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -4.777 6.973 -1.221 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -6.198 8.024 -1.008 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -5.602 8.613 1.961 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -7.250 8.183 1.443 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -6.452 7.253 2.734 1.00 0.00 H new ATOM 82 N SER A 6 -7.009 2.494 1.331 1.00 0.00 N ATOM 83 CA SER A 6 -7.916 1.413 1.832 1.00 0.00 C ATOM 84 C SER A 6 -7.472 0.031 1.311 1.00 0.00 C ATOM 85 O SER A 6 -7.452 -0.155 0.090 1.00 0.00 O ATOM 86 CB SER A 6 -9.434 1.638 1.624 1.00 0.00 C ATOM 87 OG SER A 6 -9.796 1.458 0.260 1.00 0.00 O ATOM 0 H SER A 6 -6.380 2.829 2.061 1.00 0.00 H new ATOM 0 HA SER A 6 -7.800 1.452 2.915 1.00 0.00 H new ATOM 0 HB2 SER A 6 -9.997 0.943 2.248 1.00 0.00 H new ATOM 0 HB3 SER A 6 -9.703 2.644 1.945 1.00 0.00 H new ATOM 0 HG SER A 6 -8.996 1.524 -0.302 1.00 0.00 H new ATOM 93 N PHE A 7 -7.081 -0.884 2.230 1.00 0.00 N ATOM 94 CA PHE A 7 -6.338 -2.125 1.883 1.00 0.00 C ATOM 95 C PHE A 7 -7.054 -3.331 2.558 1.00 0.00 C ATOM 96 O PHE A 7 -7.731 -4.092 1.864 1.00 0.00 O ATOM 97 CB PHE A 7 -4.796 -1.916 2.147 1.00 0.00 C ATOM 98 CG PHE A 7 -3.711 -2.795 1.468 1.00 0.00 C ATOM 99 CD1 PHE A 7 -3.659 -2.956 0.085 1.00 0.00 C ATOM 100 CD2 PHE A 7 -2.638 -3.270 2.225 1.00 0.00 C ATOM 101 CE1 PHE A 7 -2.585 -3.578 -0.518 1.00 0.00 C ATOM 102 CE2 PHE A 7 -1.573 -3.901 1.617 1.00 0.00 C ATOM 103 CZ PHE A 7 -1.536 -4.038 0.247 1.00 0.00 C ATOM 0 H PHE A 7 -7.269 -0.786 3.228 1.00 0.00 H new ATOM 0 HA PHE A 7 -6.360 -2.369 0.821 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -4.571 -0.882 1.884 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -4.647 -2.011 3.223 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -4.472 -2.588 -0.524 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -2.642 -3.142 3.297 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -2.567 -3.704 -1.590 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -0.764 -4.290 2.218 1.00 0.00 H new ATOM 0 HZ PHE A 7 -0.686 -4.506 -0.227 1.00 0.00 H new ATOM 113 N ARG A 8 -6.798 -3.597 3.864 1.00 0.00 N ATOM 114 CA ARG A 8 -6.468 -4.949 4.448 1.00 0.00 C ATOM 115 C ARG A 8 -5.485 -4.694 5.653 1.00 0.00 C ATOM 116 O ARG A 8 -5.774 -5.118 6.773 1.00 0.00 O ATOM 117 CB ARG A 8 -5.989 -6.163 3.561 1.00 0.00 C ATOM 118 CG ARG A 8 -4.853 -5.885 2.545 1.00 0.00 C ATOM 119 CD ARG A 8 -4.415 -7.098 1.741 1.00 0.00 C ATOM 120 NE ARG A 8 -3.358 -6.728 0.768 1.00 0.00 N ATOM 121 CZ ARG A 8 -2.778 -7.566 -0.135 1.00 0.00 C ATOM 122 NH1 ARG A 8 -3.022 -8.879 -0.262 1.00 0.00 N ATOM 123 NH2 ARG A 8 -1.893 -7.048 -0.965 1.00 0.00 N ATOM 0 H ARG A 8 -6.813 -2.863 4.572 1.00 0.00 H new ATOM 0 HA ARG A 8 -7.450 -5.348 4.703 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -5.660 -6.961 4.227 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -6.851 -6.542 3.011 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -5.182 -5.107 1.856 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -3.991 -5.491 3.082 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -4.043 -7.871 2.413 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -5.271 -7.519 1.213 1.00 0.00 H new ATOM 0 HE ARG A 8 -3.037 -5.760 0.776 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -3.697 -9.334 0.353 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -2.533 -9.422 -0.974 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -1.667 -6.055 -0.915 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -1.435 -7.641 -1.657 1.00 0.00 H new ATOM 137 N ALA A 9 -4.322 -4.040 5.377 1.00 0.00 N ATOM 138 CA ALA A 9 -3.210 -3.683 6.289 1.00 0.00 C ATOM 139 C ALA A 9 -2.696 -4.802 7.219 1.00 0.00 C ATOM 140 O ALA A 9 -3.356 -5.231 8.170 1.00 0.00 O ATOM 141 CB ALA A 9 -3.443 -2.391 7.067 1.00 0.00 C ATOM 0 H ALA A 9 -4.127 -3.724 4.427 1.00 0.00 H new ATOM 0 HA ALA A 9 -2.398 -3.513 5.581 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -2.587 -2.196 7.713 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -3.567 -1.563 6.369 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -4.342 -2.490 7.676 1.00 0.00 H new ATOM 202 N GLY A 13 1.374 -2.495 9.072 1.00 0.00 N ATOM 203 CA GLY A 13 0.964 -2.237 10.462 1.00 0.00 C ATOM 204 C GLY A 13 -0.301 -3.074 10.701 1.00 0.00 C ATOM 205 O GLY A 13 -1.306 -2.908 10.000 1.00 0.00 O ATOM 0 HA2 GLY A 13 1.754 -2.518 11.159 1.00 0.00 H new ATOM 0 HA3 GLY A 13 0.764 -1.177 10.618 1.00 0.00 H new ATOM 209 N PHE A 14 -0.192 -4.023 11.637 1.00 0.00 N ATOM 210 CA PHE A 14 -0.797 -5.380 11.471 1.00 0.00 C ATOM 211 C PHE A 14 -2.220 -5.420 12.094 1.00 0.00 C ATOM 212 O PHE A 14 -2.448 -5.927 13.199 1.00 0.00 O ATOM 213 CB PHE A 14 0.233 -6.434 12.005 1.00 0.00 C ATOM 214 CG PHE A 14 1.652 -6.431 11.366 1.00 0.00 C ATOM 215 CD1 PHE A 14 1.819 -6.942 10.085 1.00 0.00 C ATOM 216 CD2 PHE A 14 2.596 -5.538 11.867 1.00 0.00 C ATOM 217 CE1 PHE A 14 2.746 -6.373 9.247 1.00 0.00 C ATOM 218 CE2 PHE A 14 3.495 -4.949 11.011 1.00 0.00 C ATOM 219 CZ PHE A 14 3.518 -5.319 9.684 1.00 0.00 C ATOM 0 H PHE A 14 0.304 -3.893 12.519 1.00 0.00 H new ATOM 0 HA PHE A 14 -0.976 -5.637 10.427 1.00 0.00 H new ATOM 0 HB2 PHE A 14 0.346 -6.282 13.078 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -0.197 -7.426 11.867 1.00 0.00 H new ATOM 0 HD1 PHE A 14 1.225 -7.780 9.751 1.00 0.00 H new ATOM 0 HD2 PHE A 14 2.621 -5.310 12.922 1.00 0.00 H new ATOM 0 HE1 PHE A 14 2.870 -6.752 8.243 1.00 0.00 H new ATOM 0 HE2 PHE A 14 4.181 -4.199 11.377 1.00 0.00 H new ATOM 0 HZ PHE A 14 4.142 -4.782 8.985 1.00 0.00 H new ATOM 229 N ARG A 15 -3.142 -4.719 11.387 1.00 0.00 N ATOM 230 CA ARG A 15 -4.225 -3.908 12.035 1.00 0.00 C ATOM 231 C ARG A 15 -5.519 -3.982 11.151 1.00 0.00 C ATOM 232 O ARG A 15 -6.473 -4.626 11.599 1.00 0.00 O ATOM 233 CB ARG A 15 -3.750 -2.443 12.360 1.00 0.00 C ATOM 234 CG ARG A 15 -2.627 -2.242 13.422 1.00 0.00 C ATOM 235 CD ARG A 15 -1.781 -0.980 13.191 1.00 0.00 C ATOM 236 NE ARG A 15 -0.687 -0.895 14.193 1.00 0.00 N ATOM 237 CZ ARG A 15 -0.624 -0.065 15.267 1.00 0.00 C ATOM 238 NH1 ARG A 15 -1.537 0.856 15.608 1.00 0.00 N ATOM 239 NH2 ARG A 15 0.436 -0.174 16.047 1.00 0.00 N ATOM 0 H ARG A 15 -3.164 -4.694 10.368 1.00 0.00 H new ATOM 0 HA ARG A 15 -4.471 -4.331 13.009 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -3.410 -1.991 11.428 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -4.622 -1.877 12.689 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -3.080 -2.190 14.412 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -1.973 -3.114 13.416 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -1.360 -0.996 12.186 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -2.413 -0.094 13.258 1.00 0.00 H new ATOM 0 HE ARG A 15 0.102 -1.528 14.060 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -2.373 0.981 15.037 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -1.395 1.432 16.438 1.00 0.00 H new ATOM 0 HH21 ARG A 15 1.160 -0.859 15.830 1.00 0.00 H new ATOM 0 HH22 ARG A 15 0.530 0.427 16.866 1.00 0.00 H new ATOM 253 N GLY A 16 -5.559 -3.346 9.943 1.00 0.00 N ATOM 254 CA GLY A 16 -6.721 -3.305 9.027 1.00 0.00 C ATOM 255 C GLY A 16 -7.910 -2.439 9.560 1.00 0.00 C ATOM 256 O GLY A 16 -8.669 -3.085 10.291 1.00 0.00 O ATOM 0 H GLY A 16 -4.756 -2.835 9.577 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -6.399 -2.911 8.063 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -7.073 -4.322 8.854 1.00 0.00 H new ATOM 260 N PRO A 17 -8.151 -1.097 9.294 1.00 0.00 N ATOM 261 CA PRO A 17 -7.386 -0.221 8.356 1.00 0.00 C ATOM 262 C PRO A 17 -6.159 0.489 9.020 1.00 0.00 C ATOM 263 O PRO A 17 -6.217 1.682 9.353 1.00 0.00 O ATOM 264 CB PRO A 17 -8.497 0.685 7.796 1.00 0.00 C ATOM 265 CG PRO A 17 -9.508 0.862 8.922 1.00 0.00 C ATOM 266 CD PRO A 17 -9.425 -0.450 9.687 1.00 0.00 C ATOM 0 HA PRO A 17 -6.864 -0.750 7.558 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -8.093 1.647 7.481 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -8.964 0.233 6.921 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -9.257 1.712 9.556 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -10.512 1.038 8.535 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -9.453 -0.273 10.762 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -10.274 -1.091 9.448 1.00 0.00 H new ATOM 274 N GLY A 18 -5.050 -0.267 9.187 1.00 0.00 N ATOM 275 CA GLY A 18 -3.713 0.303 9.503 1.00 0.00 C ATOM 276 C GLY A 18 -3.536 1.063 10.869 1.00 0.00 C ATOM 277 O GLY A 18 -4.243 0.634 11.790 1.00 0.00 O ATOM 0 H GLY A 18 -5.052 -1.284 9.108 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -2.989 -0.511 9.478 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -3.446 0.991 8.701 1.00 0.00 H new ATOM 281 N PRO A 19 -2.665 2.127 11.076 1.00 0.00 N ATOM 282 CA PRO A 19 -1.806 2.801 10.053 1.00 0.00 C ATOM 283 C PRO A 19 -0.665 1.906 9.456 1.00 0.00 C ATOM 284 O PRO A 19 -0.201 1.021 10.174 1.00 0.00 O ATOM 285 CB PRO A 19 -1.283 4.065 10.730 1.00 0.00 C ATOM 286 CG PRO A 19 -1.385 3.782 12.227 1.00 0.00 C ATOM 287 CD PRO A 19 -2.600 2.865 12.354 1.00 0.00 C ATOM 0 HA PRO A 19 -2.396 3.030 9.166 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -0.254 4.273 10.437 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -1.876 4.936 10.452 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -0.482 3.301 12.604 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -1.518 4.701 12.798 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -2.492 2.183 13.197 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -3.511 3.439 12.523 1.00 0.00 H new ATOM 295 N GLN A 20 -0.123 1.990 8.215 1.00 0.00 N ATOM 296 CA GLN A 20 -0.384 3.021 7.135 1.00 0.00 C ATOM 297 C GLN A 20 -0.554 2.448 5.689 1.00 0.00 C ATOM 298 O GLN A 20 -0.777 3.216 4.746 1.00 0.00 O ATOM 299 CB GLN A 20 0.653 4.187 7.205 1.00 0.00 C ATOM 300 CG GLN A 20 2.173 3.875 7.127 1.00 0.00 C ATOM 301 CD GLN A 20 2.674 3.475 5.731 1.00 0.00 C ATOM 302 OE1 GLN A 20 3.020 4.323 4.910 1.00 0.00 O ATOM 303 NE2 GLN A 20 2.700 2.183 5.438 1.00 0.00 N ATOM 0 H GLN A 20 0.559 1.298 7.903 1.00 0.00 H new ATOM 0 HA GLN A 20 -1.370 3.427 7.361 1.00 0.00 H new ATOM 0 HB2 GLN A 20 0.421 4.877 6.394 1.00 0.00 H new ATOM 0 HB3 GLN A 20 0.478 4.722 8.139 1.00 0.00 H new ATOM 0 HG2 GLN A 20 2.728 4.752 7.460 1.00 0.00 H new ATOM 0 HG3 GLN A 20 2.401 3.069 7.825 1.00 0.00 H new ATOM 0 HE21 GLN A 20 2.409 1.496 6.134 1.00 0.00 H new ATOM 0 HE22 GLN A 20 3.011 1.875 4.517 1.00 0.00 H new ATOM 312 N LEU A 21 -0.527 1.100 5.543 1.00 0.00 N ATOM 313 CA LEU A 21 -0.962 0.334 4.319 1.00 0.00 C ATOM 314 C LEU A 21 -0.186 0.690 3.007 1.00 0.00 C ATOM 315 O LEU A 21 -0.533 0.305 1.889 1.00 0.00 O ATOM 316 CB LEU A 21 -2.529 0.179 4.109 1.00 0.00 C ATOM 317 CG LEU A 21 -3.536 1.341 4.472 1.00 0.00 C ATOM 318 CD1 LEU A 21 -4.849 1.313 3.666 1.00 0.00 C ATOM 319 CD2 LEU A 21 -3.872 1.442 5.982 1.00 0.00 C ATOM 320 OXT LEU A 21 0.949 1.431 3.229 1.00 0.00 O ATOM 0 H LEU A 21 -0.195 0.486 6.287 1.00 0.00 H new ATOM 0 HA LEU A 21 -0.641 -0.677 4.571 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -2.684 -0.056 3.056 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -2.839 -0.697 4.680 1.00 0.00 H new ATOM 0 HG LEU A 21 -2.978 2.232 4.186 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -5.484 2.143 3.976 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -4.625 1.404 2.603 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -5.368 0.372 3.848 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -4.569 2.264 6.146 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -4.326 0.509 6.317 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -2.958 1.624 6.547 1.00 0.00 H new