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 29:sc= 0.196 USER MOD Single : A 3 MET CE :methyl -152:sc= 0 (180deg=-0.255) 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= -0.507 K(o=-0.51,f=-1.3) USER MOD ----------------------------------------------------------------- ATOM 13 N SER A 2 -2.146 6.122 3.860 1.00 0.00 N ATOM 14 CA SER A 2 -3.469 6.224 4.544 1.00 0.00 C ATOM 15 C SER A 2 -4.473 5.299 3.815 1.00 0.00 C ATOM 16 O SER A 2 -4.543 5.337 2.579 1.00 0.00 O ATOM 17 CB SER A 2 -4.030 7.664 4.526 1.00 0.00 C ATOM 18 OG SER A 2 -4.136 8.153 3.194 1.00 0.00 O ATOM 0 HA SER A 2 -3.330 5.930 5.584 1.00 0.00 H new ATOM 0 HB2 SER A 2 -5.010 7.682 5.003 1.00 0.00 H new ATOM 0 HB3 SER A 2 -3.380 8.319 5.107 1.00 0.00 H new ATOM 0 HG SER A 2 -4.282 7.403 2.581 1.00 0.00 H new ATOM 24 N MET A 3 -5.274 4.511 4.575 1.00 0.00 N ATOM 25 CA MET A 3 -6.197 3.475 4.013 1.00 0.00 C ATOM 26 C MET A 3 -7.338 4.055 3.093 1.00 0.00 C ATOM 27 O MET A 3 -7.498 5.277 2.996 1.00 0.00 O ATOM 28 CB MET A 3 -6.579 2.512 5.197 1.00 0.00 C ATOM 29 CG MET A 3 -7.752 2.834 6.154 1.00 0.00 C ATOM 30 SD MET A 3 -7.835 4.587 6.630 1.00 0.00 S ATOM 31 CE MET A 3 -9.354 5.160 5.830 1.00 0.00 C ATOM 0 H MET A 3 -5.303 4.570 5.593 1.00 0.00 H new ATOM 0 HA MET A 3 -5.712 2.855 3.259 1.00 0.00 H new ATOM 0 HB2 MET A 3 -6.787 1.536 4.758 1.00 0.00 H new ATOM 0 HB3 MET A 3 -5.688 2.400 5.814 1.00 0.00 H new ATOM 0 HG2 MET A 3 -8.690 2.550 5.676 1.00 0.00 H new ATOM 0 HG3 MET A 3 -7.655 2.225 7.053 1.00 0.00 H new ATOM 0 HE1 MET A 3 -9.272 6.225 5.613 1.00 0.00 H new ATOM 0 HE2 MET A 3 -9.505 4.611 4.901 1.00 0.00 H new ATOM 0 HE3 MET A 3 -10.201 4.989 6.494 1.00 0.00 H new ATOM 41 N LYS A 4 -8.079 3.167 2.378 1.00 0.00 N ATOM 42 CA LYS A 4 -8.924 3.495 1.166 1.00 0.00 C ATOM 43 C LYS A 4 -8.086 3.968 -0.093 1.00 0.00 C ATOM 44 O LYS A 4 -8.489 4.885 -0.823 1.00 0.00 O ATOM 45 CB LYS A 4 -10.169 4.413 1.468 1.00 0.00 C ATOM 46 CG LYS A 4 -11.309 3.886 2.384 1.00 0.00 C ATOM 47 CD LYS A 4 -12.353 2.908 1.778 1.00 0.00 C ATOM 48 CE LYS A 4 -12.012 1.414 1.896 1.00 0.00 C ATOM 49 NZ LYS A 4 -13.066 0.588 1.284 1.00 0.00 N ATOM 0 H LYS A 4 -8.116 2.177 2.622 1.00 0.00 H new ATOM 0 HA LYS A 4 -9.354 2.535 0.880 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -9.794 5.335 1.912 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -10.617 4.680 0.511 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -10.846 3.390 3.237 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -11.849 4.750 2.771 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -13.313 3.083 2.265 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -12.482 3.151 0.723 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -11.058 1.214 1.408 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -11.896 1.145 2.946 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -12.816 -0.417 1.375 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -13.970 0.765 1.767 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -13.158 0.832 0.277 1.00 0.00 H new ATOM 63 N LEU A 5 -6.940 3.291 -0.368 1.00 0.00 N ATOM 64 CA LEU A 5 -6.044 3.552 -1.540 1.00 0.00 C ATOM 65 C LEU A 5 -5.379 2.165 -1.841 1.00 0.00 C ATOM 66 O LEU A 5 -5.848 1.481 -2.756 1.00 0.00 O ATOM 67 CB LEU A 5 -5.038 4.773 -1.400 1.00 0.00 C ATOM 68 CG LEU A 5 -5.506 6.157 -0.830 1.00 0.00 C ATOM 69 CD1 LEU A 5 -4.326 7.018 -0.313 1.00 0.00 C ATOM 70 CD2 LEU A 5 -6.370 6.995 -1.813 1.00 0.00 C ATOM 0 H LEU A 5 -6.602 2.534 0.226 1.00 0.00 H new ATOM 0 HA LEU A 5 -6.620 3.916 -2.391 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -4.213 4.434 -0.773 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -4.627 4.961 -2.392 1.00 0.00 H new ATOM 0 HG LEU A 5 -6.146 5.887 0.011 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -4.707 7.965 0.070 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -3.809 6.485 0.485 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -3.631 7.211 -1.130 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -6.651 7.936 -1.340 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -5.797 7.200 -2.717 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -7.270 6.437 -2.073 1.00 0.00 H new ATOM 82 N SER A 6 -4.368 1.740 -1.036 1.00 0.00 N ATOM 83 CA SER A 6 -3.942 0.334 -0.869 1.00 0.00 C ATOM 84 C SER A 6 -4.501 -0.214 0.477 1.00 0.00 C ATOM 85 O SER A 6 -4.936 0.554 1.347 1.00 0.00 O ATOM 86 CB SER A 6 -2.404 0.337 -0.956 1.00 0.00 C ATOM 87 OG SER A 6 -1.919 -0.987 -0.786 1.00 0.00 O ATOM 0 H SER A 6 -3.816 2.387 -0.473 1.00 0.00 H new ATOM 0 HA SER A 6 -4.331 -0.332 -1.639 1.00 0.00 H new ATOM 0 HB2 SER A 6 -2.084 0.732 -1.920 1.00 0.00 H new ATOM 0 HB3 SER A 6 -1.987 0.990 -0.190 1.00 0.00 H new ATOM 0 HG SER A 6 -0.941 -0.987 -0.843 1.00 0.00 H new ATOM 93 N PHE A 7 -4.569 -1.564 0.620 1.00 0.00 N ATOM 94 CA PHE A 7 -5.275 -2.250 1.742 1.00 0.00 C ATOM 95 C PHE A 7 -4.551 -3.593 2.168 1.00 0.00 C ATOM 96 O PHE A 7 -3.688 -4.060 1.420 1.00 0.00 O ATOM 97 CB PHE A 7 -6.810 -2.425 1.421 1.00 0.00 C ATOM 98 CG PHE A 7 -7.932 -1.760 2.291 1.00 0.00 C ATOM 99 CD1 PHE A 7 -7.751 -1.027 3.472 1.00 0.00 C ATOM 100 CD2 PHE A 7 -9.244 -1.994 1.877 1.00 0.00 C ATOM 101 CE1 PHE A 7 -8.829 -0.546 4.187 1.00 0.00 C ATOM 102 CE2 PHE A 7 -10.317 -1.515 2.600 1.00 0.00 C ATOM 103 CZ PHE A 7 -10.111 -0.791 3.753 1.00 0.00 C ATOM 0 H PHE A 7 -4.136 -2.211 -0.039 1.00 0.00 H new ATOM 0 HA PHE A 7 -5.220 -1.610 2.622 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -6.957 -2.074 0.400 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -7.009 -3.497 1.421 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -6.750 -0.835 3.829 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -9.423 -2.560 0.975 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -8.666 0.024 5.090 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -11.324 -1.709 2.260 1.00 0.00 H new ATOM 0 HZ PHE A 7 -10.954 -0.417 4.315 1.00 0.00 H new ATOM 113 N ARG A 8 -4.754 -4.335 3.297 1.00 0.00 N ATOM 114 CA ARG A 8 -5.855 -4.227 4.287 1.00 0.00 C ATOM 115 C ARG A 8 -5.283 -3.920 5.677 1.00 0.00 C ATOM 116 O ARG A 8 -4.720 -4.778 6.363 1.00 0.00 O ATOM 117 CB ARG A 8 -6.736 -5.509 4.246 1.00 0.00 C ATOM 118 CG ARG A 8 -8.154 -5.467 4.892 1.00 0.00 C ATOM 119 CD ARG A 8 -9.283 -4.697 4.161 1.00 0.00 C ATOM 120 NE ARG A 8 -9.720 -5.262 2.851 1.00 0.00 N ATOM 121 CZ ARG A 8 -10.674 -6.210 2.653 1.00 0.00 C ATOM 122 NH1 ARG A 8 -11.372 -6.838 3.609 1.00 0.00 N ATOM 123 NH2 ARG A 8 -10.934 -6.545 1.403 1.00 0.00 N ATOM 0 H ARG A 8 -4.102 -5.076 3.552 1.00 0.00 H new ATOM 0 HA ARG A 8 -6.511 -3.394 4.033 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -6.858 -5.792 3.201 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -6.176 -6.310 4.730 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -8.488 -6.496 5.024 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -8.051 -5.036 5.888 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -10.149 -4.650 4.821 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -8.950 -3.672 3.999 1.00 0.00 H new ATOM 0 HE ARG A 8 -9.255 -4.900 2.018 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -11.206 -6.616 4.591 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -12.069 -7.538 3.355 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -10.427 -6.097 0.639 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -11.641 -7.252 1.201 1.00 0.00 H new ATOM 137 N ALA A 9 -5.550 -2.671 6.088 1.00 0.00 N ATOM 138 CA ALA A 9 -5.804 -2.298 7.501 1.00 0.00 C ATOM 139 C ALA A 9 -6.717 -1.035 7.579 1.00 0.00 C ATOM 140 O ALA A 9 -6.428 -0.094 6.837 1.00 0.00 O ATOM 141 CB ALA A 9 -4.516 -1.991 8.274 1.00 0.00 C ATOM 0 H ALA A 9 -5.598 -1.879 5.448 1.00 0.00 H new ATOM 0 HA ALA A 9 -6.290 -3.162 7.955 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -4.763 -1.724 9.302 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -3.872 -2.871 8.272 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -3.996 -1.160 7.798 1.00 0.00 H new ATOM 202 N GLY A 13 -0.693 -2.292 11.656 1.00 0.00 N ATOM 203 CA GLY A 13 0.706 -2.716 11.959 1.00 0.00 C ATOM 204 C GLY A 13 1.015 -4.224 11.915 1.00 0.00 C ATOM 205 O GLY A 13 1.480 -4.757 12.927 1.00 0.00 O ATOM 0 HA2 GLY A 13 1.370 -2.216 11.254 1.00 0.00 H new ATOM 0 HA3 GLY A 13 0.961 -2.349 12.953 1.00 0.00 H new ATOM 209 N PHE A 14 0.740 -4.896 10.771 1.00 0.00 N ATOM 210 CA PHE A 14 0.714 -6.399 10.643 1.00 0.00 C ATOM 211 C PHE A 14 0.715 -6.806 9.129 1.00 0.00 C ATOM 212 O PHE A 14 1.571 -7.608 8.743 1.00 0.00 O ATOM 213 CB PHE A 14 -0.412 -7.189 11.460 1.00 0.00 C ATOM 214 CG PHE A 14 -1.498 -6.378 12.194 1.00 0.00 C ATOM 215 CD1 PHE A 14 -2.477 -5.731 11.450 1.00 0.00 C ATOM 216 CD2 PHE A 14 -1.284 -6.006 13.516 1.00 0.00 C ATOM 217 CE1 PHE A 14 -3.107 -4.628 11.970 1.00 0.00 C ATOM 218 CE2 PHE A 14 -1.936 -4.917 14.037 1.00 0.00 C ATOM 219 CZ PHE A 14 -2.807 -4.201 13.247 1.00 0.00 C ATOM 0 H PHE A 14 0.526 -4.419 9.895 1.00 0.00 H new ATOM 0 HA PHE A 14 1.630 -6.723 11.137 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -0.915 -7.862 10.765 1.00 0.00 H new ATOM 0 HB3 PHE A 14 0.091 -7.812 12.199 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -2.741 -6.094 10.468 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -0.604 -6.574 14.133 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -3.837 -4.095 11.380 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -1.767 -4.623 15.062 1.00 0.00 H new ATOM 0 HZ PHE A 14 -3.259 -3.298 13.630 1.00 0.00 H new ATOM 229 N ARG A 15 -0.259 -6.310 8.318 1.00 0.00 N ATOM 230 CA ARG A 15 -0.648 -6.870 6.992 1.00 0.00 C ATOM 231 C ARG A 15 -1.255 -5.705 6.163 1.00 0.00 C ATOM 232 O ARG A 15 -2.101 -4.953 6.663 1.00 0.00 O ATOM 233 CB ARG A 15 -1.651 -8.082 7.041 1.00 0.00 C ATOM 234 CG ARG A 15 -2.799 -8.230 8.080 1.00 0.00 C ATOM 235 CD ARG A 15 -3.924 -7.190 8.028 1.00 0.00 C ATOM 236 NE ARG A 15 -4.925 -7.472 9.086 1.00 0.00 N ATOM 237 CZ ARG A 15 -6.125 -6.857 9.248 1.00 0.00 C ATOM 238 NH1 ARG A 15 -6.620 -5.875 8.480 1.00 0.00 N ATOM 239 NH2 ARG A 15 -6.875 -7.263 10.255 1.00 0.00 N ATOM 0 H ARG A 15 -0.809 -5.490 8.574 1.00 0.00 H new ATOM 0 HA ARG A 15 0.251 -7.287 6.539 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -2.124 -8.123 6.060 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -1.038 -8.978 7.138 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -3.244 -9.217 7.954 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -2.359 -8.203 9.077 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -3.512 -6.190 8.163 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -4.403 -7.208 7.049 1.00 0.00 H new ATOM 0 HE ARG A 15 -4.688 -8.201 9.759 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -6.080 -5.525 7.689 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -7.537 -5.478 8.687 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -6.545 -8.007 10.869 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -7.785 -6.833 10.419 1.00 0.00 H new ATOM 253 N GLY A 16 -0.803 -5.580 4.900 1.00 0.00 N ATOM 254 CA GLY A 16 -1.150 -4.442 4.019 1.00 0.00 C ATOM 255 C GLY A 16 0.007 -4.145 3.013 1.00 0.00 C ATOM 256 O GLY A 16 -0.321 -4.348 1.837 1.00 0.00 O ATOM 0 H GLY A 16 -0.187 -6.264 4.460 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -2.065 -4.667 3.471 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -1.349 -3.557 4.623 1.00 0.00 H new ATOM 260 N PRO A 17 1.283 -3.689 3.316 1.00 0.00 N ATOM 261 CA PRO A 17 1.864 -3.507 4.679 1.00 0.00 C ATOM 262 C PRO A 17 1.382 -2.203 5.374 1.00 0.00 C ATOM 263 O PRO A 17 1.230 -1.174 4.705 1.00 0.00 O ATOM 264 CB PRO A 17 3.379 -3.564 4.428 1.00 0.00 C ATOM 265 CG PRO A 17 3.592 -3.104 2.991 1.00 0.00 C ATOM 266 CD PRO A 17 2.330 -3.569 2.278 1.00 0.00 C ATOM 0 HA PRO A 17 1.542 -4.271 5.386 1.00 0.00 H new ATOM 0 HB2 PRO A 17 3.913 -2.919 5.126 1.00 0.00 H new ATOM 0 HB3 PRO A 17 3.759 -4.575 4.573 1.00 0.00 H new ATOM 0 HG2 PRO A 17 3.712 -2.022 2.930 1.00 0.00 H new ATOM 0 HG3 PRO A 17 4.486 -3.549 2.555 1.00 0.00 H new ATOM 0 HD2 PRO A 17 2.034 -2.856 1.508 1.00 0.00 H new ATOM 0 HD3 PRO A 17 2.495 -4.525 1.781 1.00 0.00 H new ATOM 274 N GLY A 18 1.210 -2.274 6.710 1.00 0.00 N ATOM 275 CA GLY A 18 0.965 -1.087 7.570 1.00 0.00 C ATOM 276 C GLY A 18 2.186 -0.675 8.482 1.00 0.00 C ATOM 277 O GLY A 18 3.288 -1.107 8.114 1.00 0.00 O ATOM 0 H GLY A 18 1.236 -3.153 7.227 1.00 0.00 H new ATOM 0 HA2 GLY A 18 0.701 -0.242 6.934 1.00 0.00 H new ATOM 0 HA3 GLY A 18 0.104 -1.287 8.207 1.00 0.00 H new ATOM 281 N PRO A 19 2.116 0.127 9.615 1.00 0.00 N ATOM 282 CA PRO A 19 0.887 0.721 10.214 1.00 0.00 C ATOM 283 C PRO A 19 0.434 1.994 9.449 1.00 0.00 C ATOM 284 O PRO A 19 1.131 3.014 9.441 1.00 0.00 O ATOM 285 CB PRO A 19 1.280 0.973 11.671 1.00 0.00 C ATOM 286 CG PRO A 19 2.797 1.159 11.690 1.00 0.00 C ATOM 287 CD PRO A 19 3.275 0.302 10.521 1.00 0.00 C ATOM 0 HA PRO A 19 0.013 0.072 10.150 1.00 0.00 H new ATOM 0 HB2 PRO A 19 0.777 1.858 12.060 1.00 0.00 H new ATOM 0 HB3 PRO A 19 0.985 0.135 12.302 1.00 0.00 H new ATOM 0 HG2 PRO A 19 3.075 2.205 11.561 1.00 0.00 H new ATOM 0 HG3 PRO A 19 3.230 0.828 12.634 1.00 0.00 H new ATOM 0 HD2 PRO A 19 4.102 0.785 10.001 1.00 0.00 H new ATOM 0 HD3 PRO A 19 3.639 -0.663 10.873 1.00 0.00 H new ATOM 295 N GLN A 20 -0.730 1.879 8.790 1.00 0.00 N ATOM 296 CA GLN A 20 -1.375 2.893 7.892 1.00 0.00 C ATOM 297 C GLN A 20 -2.496 2.161 7.082 1.00 0.00 C ATOM 298 O GLN A 20 -3.603 2.698 7.006 1.00 0.00 O ATOM 299 CB GLN A 20 -0.522 3.846 6.970 1.00 0.00 C ATOM 300 CG GLN A 20 0.484 3.217 5.974 1.00 0.00 C ATOM 301 CD GLN A 20 1.859 2.872 6.559 1.00 0.00 C ATOM 302 OE1 GLN A 20 2.487 3.651 7.277 1.00 0.00 O ATOM 303 NE2 GLN A 20 2.366 1.698 6.229 1.00 0.00 N ATOM 0 H GLN A 20 -1.292 1.031 8.864 1.00 0.00 H new ATOM 0 HA GLN A 20 -1.730 3.646 8.595 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -1.217 4.458 6.395 1.00 0.00 H new ATOM 0 HB3 GLN A 20 0.035 4.522 7.619 1.00 0.00 H new ATOM 0 HG2 GLN A 20 0.044 2.308 5.564 1.00 0.00 H new ATOM 0 HG3 GLN A 20 0.625 3.906 5.141 1.00 0.00 H new ATOM 0 HE21 GLN A 20 1.835 1.062 5.634 1.00 0.00 H new ATOM 0 HE22 GLN A 20 3.288 1.427 6.570 1.00 0.00 H new ATOM 312 N LEU A 21 -2.180 1.002 6.431 1.00 0.00 N ATOM 313 CA LEU A 21 -3.104 0.237 5.532 1.00 0.00 C ATOM 314 C LEU A 21 -2.699 -1.259 5.379 1.00 0.00 C ATOM 315 O LEU A 21 -3.196 -2.002 4.530 1.00 0.00 O ATOM 316 CB LEU A 21 -3.346 0.918 4.133 1.00 0.00 C ATOM 317 CG LEU A 21 -2.133 1.340 3.216 1.00 0.00 C ATOM 318 CD1 LEU A 21 -1.434 0.159 2.500 1.00 0.00 C ATOM 319 CD2 LEU A 21 -2.469 2.460 2.212 1.00 0.00 C ATOM 320 OXT LEU A 21 -1.775 -1.686 6.304 1.00 0.00 O ATOM 0 H LEU A 21 -1.262 0.565 6.516 1.00 0.00 H new ATOM 0 HA LEU A 21 -4.065 0.261 6.046 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -3.966 0.238 3.549 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -3.938 1.815 4.312 1.00 0.00 H new ATOM 0 HG LEU A 21 -1.416 1.747 3.930 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -0.613 0.537 1.891 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -1.045 -0.538 3.242 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -2.152 -0.356 1.861 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -1.585 2.694 1.619 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -3.271 2.129 1.553 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -2.788 3.350 2.754 1.00 0.00 H new