USER MOD reduce.3.24.130724 H: found=0, std=0, add=131, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 131 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 Set 1.1: A 15 THR OG1 : rot 180:sc= -0.506 USER MOD Set 1.2: A 19 GLN : amide:sc= -2.14 K(o=-2.6,f=-4.9!) USER MOD Single : A 10 TYR OH : rot 169:sc= -0.523 USER MOD Single : A 12 ASN : amide:sc= -1.08 X(o=-1.1,f=-1.6) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 MET CE :methyl 148:sc= -1.52 (180deg=-3.53) USER MOD ----------------------------------------------------------------- ATOM 93 N PRO A 7 8.903 -9.500 4.470 1.00 4.13 N ATOM 94 CA PRO A 7 8.387 -10.768 4.995 1.00 40.31 C ATOM 95 C PRO A 7 8.002 -10.672 6.467 1.00 12.12 C ATOM 96 O PRO A 7 8.204 -11.614 7.234 1.00 64.02 O ATOM 97 CB PRO A 7 9.561 -11.732 4.811 1.00 24.10 C ATOM 98 CG PRO A 7 10.770 -10.861 4.811 1.00 23.53 C ATOM 99 CD PRO A 7 10.346 -9.564 4.182 1.00 51.44 C ATOM 0 HA PRO A 7 7.477 -11.081 4.483 1.00 40.31 H new ATOM 0 HB2 PRO A 7 9.601 -12.465 5.617 1.00 24.10 H new ATOM 0 HB3 PRO A 7 9.474 -12.288 3.878 1.00 24.10 H new ATOM 0 HG2 PRO A 7 11.136 -10.701 5.825 1.00 23.53 H new ATOM 0 HG3 PRO A 7 11.582 -11.321 4.248 1.00 23.53 H new ATOM 0 HD2 PRO A 7 10.879 -8.716 4.612 1.00 51.44 H new ATOM 0 HD3 PRO A 7 10.543 -9.554 3.110 1.00 51.44 H new ATOM 107 N ILE A 8 7.446 -9.529 6.855 1.00 34.43 N ATOM 108 CA ILE A 8 7.031 -9.312 8.236 1.00 71.43 C ATOM 109 C ILE A 8 5.596 -9.778 8.458 1.00 11.12 C ATOM 110 O ILE A 8 4.915 -10.194 7.520 1.00 23.01 O ATOM 111 CB ILE A 8 7.144 -7.828 8.631 1.00 23.20 C ATOM 112 CG1 ILE A 8 5.889 -7.066 8.201 1.00 44.02 C ATOM 113 CG2 ILE A 8 8.387 -7.208 8.009 1.00 14.02 C ATOM 114 CD1 ILE A 8 5.577 -7.199 6.727 1.00 72.42 C ATOM 0 H ILE A 8 7.273 -8.739 6.233 1.00 34.43 H new ATOM 0 HA ILE A 8 7.702 -9.898 8.863 1.00 71.43 H new ATOM 0 HB ILE A 8 7.232 -7.761 9.715 1.00 23.20 H new ATOM 0 HG12 ILE A 8 5.038 -7.428 8.778 1.00 44.02 H new ATOM 0 HG13 ILE A 8 6.013 -6.011 8.444 1.00 44.02 H new ATOM 0 HG21 ILE A 8 8.453 -6.159 8.297 1.00 14.02 H new ATOM 0 HG22 ILE A 8 9.273 -7.738 8.360 1.00 14.02 H new ATOM 0 HG23 ILE A 8 8.327 -7.283 6.923 1.00 14.02 H new ATOM 0 HD11 ILE A 8 4.675 -6.633 6.494 1.00 72.42 H new ATOM 0 HD12 ILE A 8 6.411 -6.810 6.142 1.00 72.42 H new ATOM 0 HD13 ILE A 8 5.420 -8.249 6.482 1.00 72.42 H new ATOM 126 N ILE A 9 5.142 -9.703 9.705 1.00 60.03 N ATOM 127 CA ILE A 9 3.787 -10.114 10.050 1.00 53.14 C ATOM 128 C ILE A 9 2.821 -8.935 9.983 1.00 23.40 C ATOM 129 O ILE A 9 3.163 -7.817 10.368 1.00 41.14 O ATOM 130 CB ILE A 9 3.727 -10.733 11.459 1.00 45.52 C ATOM 131 CG1 ILE A 9 2.274 -10.970 11.875 1.00 62.04 C ATOM 132 CG2 ILE A 9 4.431 -9.832 12.463 1.00 51.42 C ATOM 133 CD1 ILE A 9 1.536 -11.931 10.969 1.00 50.30 C ATOM 0 H ILE A 9 5.693 -9.361 10.493 1.00 60.03 H new ATOM 0 HA ILE A 9 3.490 -10.866 9.319 1.00 53.14 H new ATOM 0 HB ILE A 9 4.240 -11.694 11.440 1.00 45.52 H new ATOM 0 HG12 ILE A 9 2.255 -11.356 12.894 1.00 62.04 H new ATOM 0 HG13 ILE A 9 1.747 -10.016 11.886 1.00 62.04 H new ATOM 0 HG21 ILE A 9 4.380 -10.283 13.454 1.00 51.42 H new ATOM 0 HG22 ILE A 9 5.475 -9.710 12.173 1.00 51.42 H new ATOM 0 HG23 ILE A 9 3.943 -8.858 12.482 1.00 51.42 H new ATOM 0 HD11 ILE A 9 0.512 -12.052 11.323 1.00 50.30 H new ATOM 0 HD12 ILE A 9 1.524 -11.537 9.953 1.00 50.30 H new ATOM 0 HD13 ILE A 9 2.039 -12.898 10.977 1.00 50.30 H new ATOM 145 N TYR A 10 1.614 -9.194 9.494 1.00 34.32 N ATOM 146 CA TYR A 10 0.598 -8.155 9.377 1.00 52.14 C ATOM 147 C TYR A 10 -0.751 -8.651 9.888 1.00 31.04 C ATOM 148 O TYR A 10 -1.194 -9.747 9.545 1.00 71.33 O ATOM 149 CB TYR A 10 0.468 -7.701 7.921 1.00 22.55 C ATOM 150 CG TYR A 10 -0.486 -8.545 7.107 1.00 32.20 C ATOM 151 CD1 TYR A 10 -1.791 -8.127 6.878 1.00 74.04 C ATOM 152 CD2 TYR A 10 -0.084 -9.761 6.568 1.00 44.42 C ATOM 153 CE1 TYR A 10 -2.667 -8.895 6.135 1.00 53.33 C ATOM 154 CE2 TYR A 10 -0.952 -10.534 5.822 1.00 31.14 C ATOM 155 CZ TYR A 10 -2.243 -10.097 5.609 1.00 62.11 C ATOM 156 OH TYR A 10 -3.111 -10.865 4.868 1.00 35.51 O ATOM 0 H TYR A 10 1.315 -10.115 9.172 1.00 34.32 H new ATOM 0 HA TYR A 10 0.909 -7.308 9.989 1.00 52.14 H new ATOM 0 HB2 TYR A 10 0.131 -6.665 7.901 1.00 22.55 H new ATOM 0 HB3 TYR A 10 1.452 -7.725 7.452 1.00 22.55 H new ATOM 0 HD1 TYR A 10 -2.126 -7.186 7.288 1.00 74.04 H new ATOM 0 HD2 TYR A 10 0.925 -10.108 6.735 1.00 44.42 H new ATOM 0 HE1 TYR A 10 -3.678 -8.556 5.967 1.00 53.33 H new ATOM 0 HE2 TYR A 10 -0.622 -11.475 5.408 1.00 31.14 H new ATOM 0 HH TYR A 10 -2.615 -11.585 4.426 1.00 35.51 H new ATOM 166 N CYS A 11 -1.400 -7.835 10.712 1.00 32.23 N ATOM 167 CA CYS A 11 -2.699 -8.188 11.273 1.00 62.20 C ATOM 168 C CYS A 11 -3.830 -7.581 10.449 1.00 74.24 C ATOM 169 O CYS A 11 -3.981 -6.362 10.386 1.00 13.11 O ATOM 170 CB CYS A 11 -2.798 -7.712 12.724 1.00 62.43 C ATOM 171 SG CYS A 11 -1.775 -8.666 13.891 1.00 64.35 S ATOM 0 H CYS A 11 -1.047 -6.924 11.006 1.00 32.23 H new ATOM 0 HA CYS A 11 -2.796 -9.273 11.246 1.00 62.20 H new ATOM 0 HB2 CYS A 11 -2.503 -6.664 12.772 1.00 62.43 H new ATOM 0 HB3 CYS A 11 -3.839 -7.765 13.042 1.00 62.43 H new ATOM 176 N ASN A 12 -4.623 -8.442 9.818 1.00 12.40 N ATOM 177 CA ASN A 12 -5.741 -7.991 8.997 1.00 11.32 C ATOM 178 C ASN A 12 -7.031 -7.948 9.811 1.00 70.22 C ATOM 179 O ASN A 12 -7.730 -8.954 9.938 1.00 2.24 O ATOM 180 CB ASN A 12 -5.917 -8.912 7.788 1.00 15.14 C ATOM 181 CG ASN A 12 -6.079 -8.141 6.493 1.00 41.25 C ATOM 182 OD1 ASN A 12 -5.470 -7.088 6.304 1.00 10.40 O ATOM 183 ND2 ASN A 12 -6.903 -8.664 5.592 1.00 41.31 N ATOM 0 H ASN A 12 -4.512 -9.455 9.860 1.00 12.40 H new ATOM 0 HA ASN A 12 -5.520 -6.983 8.647 1.00 11.32 H new ATOM 0 HB2 ASN A 12 -5.053 -9.572 7.709 1.00 15.14 H new ATOM 0 HB3 ASN A 12 -6.790 -9.546 7.942 1.00 15.14 H new ATOM 0 HD21 ASN A 12 -7.051 -8.190 4.701 1.00 41.31 H new ATOM 0 HD22 ASN A 12 -7.387 -9.539 5.791 1.00 41.31 H new ATOM 190 N ARG A 13 -7.340 -6.778 10.359 1.00 54.44 N ATOM 191 CA ARG A 13 -8.546 -6.604 11.160 1.00 4.23 C ATOM 192 C ARG A 13 -9.770 -7.138 10.424 1.00 73.54 C ATOM 193 O ARG A 13 -10.717 -7.624 11.043 1.00 24.43 O ATOM 194 CB ARG A 13 -8.748 -5.127 11.502 1.00 3.45 C ATOM 195 CG ARG A 13 -9.862 -4.464 10.709 1.00 62.34 C ATOM 196 CD ARG A 13 -9.960 -2.979 11.019 1.00 51.11 C ATOM 197 NE ARG A 13 -10.523 -2.733 12.344 1.00 55.34 N ATOM 198 CZ ARG A 13 -11.822 -2.800 12.614 1.00 53.21 C ATOM 199 NH1 ARG A 13 -12.687 -3.104 11.656 1.00 32.53 N ATOM 200 NH2 ARG A 13 -12.258 -2.562 13.844 1.00 33.45 N ATOM 0 H ARG A 13 -6.772 -5.936 10.263 1.00 54.44 H new ATOM 0 HA ARG A 13 -8.423 -7.171 12.083 1.00 4.23 H new ATOM 0 HB2 ARG A 13 -8.967 -5.036 12.566 1.00 3.45 H new ATOM 0 HB3 ARG A 13 -7.816 -4.591 11.322 1.00 3.45 H new ATOM 0 HG2 ARG A 13 -9.683 -4.603 9.643 1.00 62.34 H new ATOM 0 HG3 ARG A 13 -10.811 -4.948 10.939 1.00 62.34 H new ATOM 0 HD2 ARG A 13 -8.969 -2.529 10.957 1.00 51.11 H new ATOM 0 HD3 ARG A 13 -10.579 -2.491 10.266 1.00 51.11 H new ATOM 0 HE ARG A 13 -9.884 -2.497 13.103 1.00 55.34 H new ATOM 0 HH11 ARG A 13 -12.356 -3.287 10.709 1.00 32.53 H new ATOM 0 HH12 ARG A 13 -13.684 -3.155 11.866 1.00 32.53 H new ATOM 0 HH21 ARG A 13 -11.596 -2.327 14.583 1.00 33.45 H new ATOM 0 HH22 ARG A 13 -13.256 -2.614 14.050 1.00 33.45 H new ATOM 214 N ARG A 14 -9.745 -7.045 9.098 1.00 1.52 N ATOM 215 CA ARG A 14 -10.853 -7.517 8.277 1.00 13.14 C ATOM 216 C ARG A 14 -11.167 -8.980 8.577 1.00 42.11 C ATOM 217 O ARG A 14 -12.331 -9.368 8.686 1.00 44.33 O ATOM 218 CB ARG A 14 -10.525 -7.348 6.793 1.00 64.22 C ATOM 219 CG ARG A 14 -10.387 -5.898 6.361 1.00 41.45 C ATOM 220 CD ARG A 14 -11.652 -5.107 6.653 1.00 55.33 C ATOM 221 NE ARG A 14 -11.708 -3.862 5.891 1.00 51.11 N ATOM 222 CZ ARG A 14 -12.664 -2.951 6.040 1.00 62.43 C ATOM 223 NH1 ARG A 14 -13.638 -3.145 6.918 1.00 71.52 N ATOM 224 NH2 ARG A 14 -12.646 -1.844 5.310 1.00 43.53 N ATOM 0 H ARG A 14 -8.969 -6.647 8.570 1.00 1.52 H new ATOM 0 HA ARG A 14 -11.731 -6.918 8.518 1.00 13.14 H new ATOM 0 HB2 ARG A 14 -9.596 -7.874 6.573 1.00 64.22 H new ATOM 0 HB3 ARG A 14 -11.308 -7.822 6.200 1.00 64.22 H new ATOM 0 HG2 ARG A 14 -9.544 -5.442 6.879 1.00 41.45 H new ATOM 0 HG3 ARG A 14 -10.167 -5.854 5.294 1.00 41.45 H new ATOM 0 HD2 ARG A 14 -12.524 -5.717 6.415 1.00 55.33 H new ATOM 0 HD3 ARG A 14 -11.701 -4.882 7.718 1.00 55.33 H new ATOM 0 HE ARG A 14 -10.973 -3.682 5.207 1.00 51.11 H new ATOM 0 HH11 ARG A 14 -13.655 -3.995 7.481 1.00 71.52 H new ATOM 0 HH12 ARG A 14 -14.370 -2.444 7.030 1.00 71.52 H new ATOM 0 HH21 ARG A 14 -11.898 -1.691 4.634 1.00 43.53 H new ATOM 0 HH22 ARG A 14 -13.380 -1.145 5.425 1.00 43.53 H new ATOM 238 N THR A 15 -10.120 -9.789 8.709 1.00 72.11 N ATOM 239 CA THR A 15 -10.283 -11.209 8.994 1.00 71.11 C ATOM 240 C THR A 15 -9.864 -11.535 10.423 1.00 51.41 C ATOM 241 O THR A 15 -9.803 -12.700 10.812 1.00 33.11 O ATOM 242 CB THR A 15 -9.462 -12.075 8.020 1.00 21.32 C ATOM 243 OG1 THR A 15 -8.331 -12.635 8.697 1.00 43.30 O ATOM 244 CG2 THR A 15 -8.992 -11.253 6.830 1.00 64.54 C ATOM 0 H THR A 15 -9.150 -9.485 8.623 1.00 72.11 H new ATOM 0 HA THR A 15 -11.341 -11.437 8.868 1.00 71.11 H new ATOM 0 HB THR A 15 -10.101 -12.879 7.656 1.00 21.32 H new ATOM 0 HG1 THR A 15 -7.815 -13.185 8.072 1.00 43.30 H new ATOM 0 HG21 THR A 15 -8.414 -11.886 6.156 1.00 64.54 H new ATOM 0 HG22 THR A 15 -9.856 -10.853 6.300 1.00 64.54 H new ATOM 0 HG23 THR A 15 -8.368 -10.431 7.180 1.00 64.54 H new ATOM 252 N GLY A 16 -9.576 -10.496 11.202 1.00 53.03 N ATOM 253 CA GLY A 16 -9.167 -10.693 12.580 1.00 31.20 C ATOM 254 C GLY A 16 -8.100 -11.760 12.721 1.00 61.41 C ATOM 255 O GLY A 16 -8.186 -12.625 13.593 1.00 15.23 O ATOM 0 H GLY A 16 -9.619 -9.522 10.903 1.00 53.03 H new ATOM 0 HA2 GLY A 16 -8.791 -9.752 12.982 1.00 31.20 H new ATOM 0 HA3 GLY A 16 -10.035 -10.971 13.177 1.00 31.20 H new ATOM 259 N LYS A 17 -7.090 -11.702 11.859 1.00 30.34 N ATOM 260 CA LYS A 17 -6.001 -12.671 11.890 1.00 3.02 C ATOM 261 C LYS A 17 -4.734 -12.086 11.273 1.00 14.43 C ATOM 262 O LYS A 17 -4.793 -11.369 10.274 1.00 43.51 O ATOM 263 CB LYS A 17 -6.402 -13.945 11.144 1.00 75.13 C ATOM 264 CG LYS A 17 -7.423 -14.789 11.887 1.00 21.51 C ATOM 265 CD LYS A 17 -7.690 -16.102 11.169 1.00 3.04 C ATOM 266 CE LYS A 17 -8.637 -16.989 11.963 1.00 5.13 C ATOM 267 NZ LYS A 17 -9.948 -17.155 11.277 1.00 44.21 N ATOM 0 H LYS A 17 -7.003 -10.994 11.130 1.00 30.34 H new ATOM 0 HA LYS A 17 -5.797 -12.917 12.932 1.00 3.02 H new ATOM 0 HB2 LYS A 17 -6.808 -13.673 10.170 1.00 75.13 H new ATOM 0 HB3 LYS A 17 -5.511 -14.545 10.962 1.00 75.13 H new ATOM 0 HG2 LYS A 17 -7.064 -14.992 12.896 1.00 21.51 H new ATOM 0 HG3 LYS A 17 -8.354 -14.231 11.986 1.00 21.51 H new ATOM 0 HD2 LYS A 17 -8.117 -15.900 10.186 1.00 3.04 H new ATOM 0 HD3 LYS A 17 -6.749 -16.627 11.006 1.00 3.04 H new ATOM 0 HE2 LYS A 17 -8.179 -17.967 12.113 1.00 5.13 H new ATOM 0 HE3 LYS A 17 -8.796 -16.557 12.951 1.00 5.13 H new ATOM 0 HZ1 LYS A 17 -10.565 -17.766 11.850 1.00 44.21 H new ATOM 0 HZ2 LYS A 17 -10.397 -16.225 11.157 1.00 44.21 H new ATOM 0 HZ3 LYS A 17 -9.799 -17.591 10.344 1.00 44.21 H new ATOM 281 N CYS A 18 -3.591 -12.397 11.874 1.00 43.20 N ATOM 282 CA CYS A 18 -2.310 -11.903 11.384 1.00 43.15 C ATOM 283 C CYS A 18 -1.636 -12.936 10.485 1.00 31.32 C ATOM 284 O CYS A 18 -1.585 -14.121 10.816 1.00 54.43 O ATOM 285 CB CYS A 18 -1.391 -11.554 12.556 1.00 30.22 C ATOM 286 SG CYS A 18 -2.195 -10.576 13.865 1.00 14.44 S ATOM 0 H CYS A 18 -3.526 -12.989 12.702 1.00 43.20 H new ATOM 0 HA CYS A 18 -2.497 -11.003 10.798 1.00 43.15 H new ATOM 0 HB2 CYS A 18 -1.008 -12.477 12.991 1.00 30.22 H new ATOM 0 HB3 CYS A 18 -0.532 -10.999 12.178 1.00 30.22 H new ATOM 291 N GLN A 19 -1.121 -12.478 9.349 1.00 24.20 N ATOM 292 CA GLN A 19 -0.451 -13.363 8.403 1.00 4.03 C ATOM 293 C GLN A 19 0.831 -12.726 7.877 1.00 63.44 C ATOM 294 O GLN A 19 1.207 -11.630 8.291 1.00 1.13 O ATOM 295 CB GLN A 19 -1.383 -13.699 7.238 1.00 32.13 C ATOM 296 CG GLN A 19 -2.636 -12.839 7.194 1.00 1.02 C ATOM 297 CD GLN A 19 -3.738 -13.366 8.093 1.00 45.25 C ATOM 298 OE1 GLN A 19 -3.515 -14.262 8.908 1.00 43.45 O ATOM 299 NE2 GLN A 19 -4.935 -12.811 7.948 1.00 34.24 N ATOM 0 H GLN A 19 -1.155 -11.500 9.061 1.00 24.20 H new ATOM 0 HA GLN A 19 -0.190 -14.283 8.926 1.00 4.03 H new ATOM 0 HB2 GLN A 19 -0.838 -13.580 6.302 1.00 32.13 H new ATOM 0 HB3 GLN A 19 -1.674 -14.747 7.307 1.00 32.13 H new ATOM 0 HG2 GLN A 19 -2.384 -11.821 7.493 1.00 1.02 H new ATOM 0 HG3 GLN A 19 -3.002 -12.789 6.168 1.00 1.02 H new ATOM 0 HE21 GLN A 19 -5.074 -12.071 7.260 1.00 34.24 H new ATOM 0 HE22 GLN A 19 -5.716 -13.124 8.525 1.00 34.24 H new ATOM 308 N ARG A 20 1.498 -13.421 6.961 1.00 24.40 N ATOM 309 CA ARG A 20 2.739 -12.925 6.379 1.00 42.51 C ATOM 310 C ARG A 20 2.546 -12.570 4.908 1.00 54.45 C ATOM 311 O ARG A 20 2.121 -13.404 4.108 1.00 4.24 O ATOM 312 CB ARG A 20 3.848 -13.969 6.521 1.00 2.30 C ATOM 313 CG ARG A 20 3.550 -15.275 5.804 1.00 32.44 C ATOM 314 CD ARG A 20 4.373 -16.422 6.370 1.00 3.23 C ATOM 315 NE ARG A 20 5.315 -16.955 5.390 1.00 23.10 N ATOM 316 CZ ARG A 20 6.483 -16.388 5.109 1.00 24.23 C ATOM 317 NH1 ARG A 20 6.851 -15.277 5.732 1.00 42.35 N ATOM 318 NH2 ARG A 20 7.287 -16.934 4.205 1.00 55.53 N ATOM 0 H ARG A 20 1.199 -14.329 6.606 1.00 24.40 H new ATOM 0 HA ARG A 20 3.028 -12.023 6.918 1.00 42.51 H new ATOM 0 HB2 ARG A 20 4.778 -13.554 6.131 1.00 2.30 H new ATOM 0 HB3 ARG A 20 4.009 -14.174 7.579 1.00 2.30 H new ATOM 0 HG2 ARG A 20 2.489 -15.507 5.895 1.00 32.44 H new ATOM 0 HG3 ARG A 20 3.762 -15.164 4.741 1.00 32.44 H new ATOM 0 HD2 ARG A 20 4.919 -16.077 7.248 1.00 3.23 H new ATOM 0 HD3 ARG A 20 3.706 -17.218 6.702 1.00 3.23 H new ATOM 0 HE ARG A 20 5.062 -17.810 4.894 1.00 23.10 H new ATOM 0 HH11 ARG A 20 6.237 -14.856 6.429 1.00 42.35 H new ATOM 0 HH12 ARG A 20 7.748 -14.844 5.514 1.00 42.35 H new ATOM 0 HH21 ARG A 20 7.008 -17.790 3.725 1.00 55.53 H new ATOM 0 HH22 ARG A 20 8.184 -16.498 3.990 1.00 55.53 H new ATOM 332 N MET A 21 2.859 -11.326 4.558 1.00 70.31 N ATOM 333 CA MET A 21 2.720 -10.862 3.183 1.00 51.44 C ATOM 334 C MET A 21 4.086 -10.603 2.555 1.00 22.52 C ATOM 335 O MET A 21 4.190 -9.952 1.515 1.00 2.34 O ATOM 336 CB MET A 21 1.875 -9.587 3.135 1.00 30.13 C ATOM 337 CG MET A 21 2.239 -8.577 4.211 1.00 52.40 C ATOM 338 SD MET A 21 1.400 -6.996 3.991 1.00 14.13 S ATOM 339 CE MET A 21 -0.278 -7.543 3.685 1.00 12.01 C ATOM 0 H MET A 21 3.210 -10.622 5.207 1.00 70.31 H new ATOM 0 HA MET A 21 2.219 -11.644 2.612 1.00 51.44 H new ATOM 0 HB2 MET A 21 1.990 -9.121 2.156 1.00 30.13 H new ATOM 0 HB3 MET A 21 0.823 -9.854 3.239 1.00 30.13 H new ATOM 0 HG2 MET A 21 1.985 -8.986 5.189 1.00 52.40 H new ATOM 0 HG3 MET A 21 3.317 -8.416 4.203 1.00 52.40 H new ATOM 0 HE1 MET A 21 -0.978 -6.806 4.077 1.00 12.01 H new ATOM 0 HE2 MET A 21 -0.434 -7.656 2.612 1.00 12.01 H new ATOM 0 HE3 MET A 21 -0.444 -8.500 4.179 1.00 12.01 H new