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 10 TYR OH : rot 164:sc= -0.793 USER MOD Set 1.2: A 12 ASN : amide:sc= -0.425 K(o=-1.2,f=-3) USER MOD Single : A 15 THR OG1 : rot -2:sc= 1.06 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 GLN :FLIP amide:sc= -0.208 F(o=-2,f=-0.21) USER MOD Single : A 21 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 93 N PRO A 7 8.374 -9.628 3.721 1.00 21.30 N ATOM 94 CA PRO A 7 7.489 -10.689 4.213 1.00 45.24 C ATOM 95 C PRO A 7 7.087 -10.480 5.668 1.00 1.44 C ATOM 96 O PRO A 7 6.894 -11.441 6.413 1.00 62.30 O ATOM 97 CB PRO A 7 8.339 -11.954 4.069 1.00 32.11 C ATOM 98 CG PRO A 7 9.748 -11.473 4.127 1.00 73.30 C ATOM 99 CD PRO A 7 9.746 -10.110 3.492 1.00 65.43 C ATOM 0 HA PRO A 7 6.549 -10.725 3.662 1.00 45.24 H new ATOM 0 HB2 PRO A 7 8.130 -12.664 4.869 1.00 32.11 H new ATOM 0 HB3 PRO A 7 8.133 -12.464 3.128 1.00 32.11 H new ATOM 0 HG2 PRO A 7 10.101 -11.423 5.157 1.00 73.30 H new ATOM 0 HG3 PRO A 7 10.414 -12.151 3.594 1.00 73.30 H new ATOM 0 HD2 PRO A 7 10.485 -9.452 3.950 1.00 65.43 H new ATOM 0 HD3 PRO A 7 9.981 -10.162 2.429 1.00 65.43 H new ATOM 107 N ILE A 8 6.962 -9.218 6.067 1.00 32.54 N ATOM 108 CA ILE A 8 6.581 -8.884 7.434 1.00 34.41 C ATOM 109 C ILE A 8 5.195 -9.428 7.767 1.00 65.30 C ATOM 110 O ILE A 8 4.493 -9.941 6.895 1.00 11.32 O ATOM 111 CB ILE A 8 6.591 -7.362 7.665 1.00 2.23 C ATOM 112 CG1 ILE A 8 6.015 -6.635 6.448 1.00 23.11 C ATOM 113 CG2 ILE A 8 8.005 -6.880 7.957 1.00 74.12 C ATOM 114 CD1 ILE A 8 4.675 -7.175 6.000 1.00 1.14 C ATOM 0 H ILE A 8 7.119 -8.411 5.463 1.00 32.54 H new ATOM 0 HA ILE A 8 7.318 -9.348 8.089 1.00 34.41 H new ATOM 0 HB ILE A 8 5.965 -7.136 8.529 1.00 2.23 H new ATOM 0 HG12 ILE A 8 5.910 -5.576 6.683 1.00 23.11 H new ATOM 0 HG13 ILE A 8 6.722 -6.710 5.622 1.00 23.11 H new ATOM 0 HG21 ILE A 8 7.996 -5.802 8.118 1.00 74.12 H new ATOM 0 HG22 ILE A 8 8.382 -7.377 8.851 1.00 74.12 H new ATOM 0 HG23 ILE A 8 8.651 -7.115 7.111 1.00 74.12 H new ATOM 0 HD11 ILE A 8 4.327 -6.613 5.133 1.00 1.14 H new ATOM 0 HD12 ILE A 8 4.777 -8.227 5.733 1.00 1.14 H new ATOM 0 HD13 ILE A 8 3.953 -7.075 6.811 1.00 1.14 H new ATOM 126 N ILE A 9 4.809 -9.311 9.033 1.00 74.52 N ATOM 127 CA ILE A 9 3.506 -9.789 9.480 1.00 0.20 C ATOM 128 C ILE A 9 2.459 -8.683 9.403 1.00 41.31 C ATOM 129 O ILE A 9 2.743 -7.523 9.704 1.00 33.12 O ATOM 130 CB ILE A 9 3.567 -10.322 10.923 1.00 22.54 C ATOM 131 CG1 ILE A 9 2.159 -10.624 11.439 1.00 74.42 C ATOM 132 CG2 ILE A 9 4.265 -9.319 11.830 1.00 61.42 C ATOM 133 CD1 ILE A 9 1.435 -11.682 10.636 1.00 61.55 C ATOM 0 H ILE A 9 5.379 -8.890 9.767 1.00 74.52 H new ATOM 0 HA ILE A 9 3.222 -10.602 8.812 1.00 0.20 H new ATOM 0 HB ILE A 9 4.142 -11.248 10.928 1.00 22.54 H new ATOM 0 HG12 ILE A 9 2.223 -10.948 12.478 1.00 74.42 H new ATOM 0 HG13 ILE A 9 1.572 -9.706 11.428 1.00 74.42 H new ATOM 0 HG21 ILE A 9 4.300 -9.711 12.847 1.00 61.42 H new ATOM 0 HG22 ILE A 9 5.280 -9.149 11.471 1.00 61.42 H new ATOM 0 HG23 ILE A 9 3.715 -8.378 11.823 1.00 61.42 H new ATOM 0 HD11 ILE A 9 0.444 -11.845 11.059 1.00 61.55 H new ATOM 0 HD12 ILE A 9 1.339 -11.351 9.602 1.00 61.55 H new ATOM 0 HD13 ILE A 9 2.000 -12.613 10.668 1.00 61.55 H new ATOM 145 N TYR A 10 1.248 -9.049 8.999 1.00 30.41 N ATOM 146 CA TYR A 10 0.158 -8.088 8.882 1.00 72.33 C ATOM 147 C TYR A 10 -1.123 -8.639 9.500 1.00 33.34 C ATOM 148 O TYR A 10 -1.506 -9.783 9.250 1.00 11.42 O ATOM 149 CB TYR A 10 -0.083 -7.735 7.413 1.00 62.20 C ATOM 150 CG TYR A 10 -1.040 -8.674 6.713 1.00 3.25 C ATOM 151 CD1 TYR A 10 -2.374 -8.330 6.534 1.00 31.11 C ATOM 152 CD2 TYR A 10 -0.610 -9.905 6.233 1.00 52.41 C ATOM 153 CE1 TYR A 10 -3.252 -9.185 5.896 1.00 13.32 C ATOM 154 CE2 TYR A 10 -1.481 -10.765 5.592 1.00 1.25 C ATOM 155 CZ TYR A 10 -2.801 -10.401 5.427 1.00 41.52 C ATOM 156 OH TYR A 10 -3.672 -11.255 4.791 1.00 62.33 O ATOM 0 H TYR A 10 0.996 -10.005 8.747 1.00 30.41 H new ATOM 0 HA TYR A 10 0.443 -7.186 9.424 1.00 72.33 H new ATOM 0 HB2 TYR A 10 -0.474 -6.719 7.352 1.00 62.20 H new ATOM 0 HB3 TYR A 10 0.871 -7.742 6.885 1.00 62.20 H new ATOM 0 HD1 TYR A 10 -2.731 -7.378 6.900 1.00 31.11 H new ATOM 0 HD2 TYR A 10 0.422 -10.194 6.363 1.00 52.41 H new ATOM 0 HE1 TYR A 10 -4.286 -8.903 5.765 1.00 13.32 H new ATOM 0 HE2 TYR A 10 -1.130 -11.717 5.222 1.00 1.25 H new ATOM 0 HH TYR A 10 -3.164 -11.936 4.303 1.00 62.33 H new ATOM 166 N CYS A 11 -1.783 -7.817 10.310 1.00 63.23 N ATOM 167 CA CYS A 11 -3.021 -8.219 10.965 1.00 31.35 C ATOM 168 C CYS A 11 -4.235 -7.769 10.158 1.00 72.52 C ATOM 169 O CYS A 11 -4.473 -6.574 9.989 1.00 31.43 O ATOM 170 CB CYS A 11 -3.089 -7.634 12.377 1.00 4.43 C ATOM 171 SG CYS A 11 -1.971 -8.438 13.570 1.00 34.22 S ATOM 0 H CYS A 11 -1.480 -6.868 10.528 1.00 63.23 H new ATOM 0 HA CYS A 11 -3.032 -9.307 11.028 1.00 31.35 H new ATOM 0 HB2 CYS A 11 -2.850 -6.572 12.330 1.00 4.43 H new ATOM 0 HB3 CYS A 11 -4.112 -7.715 12.743 1.00 4.43 H new ATOM 176 N ASN A 12 -5.000 -8.737 9.661 1.00 43.50 N ATOM 177 CA ASN A 12 -6.189 -8.441 8.871 1.00 52.53 C ATOM 178 C ASN A 12 -7.435 -8.420 9.750 1.00 15.55 C ATOM 179 O ASN A 12 -8.038 -9.460 10.016 1.00 3.11 O ATOM 180 CB ASN A 12 -6.356 -9.474 7.755 1.00 30.42 C ATOM 181 CG ASN A 12 -6.767 -8.843 6.439 1.00 70.51 C ATOM 182 OD1 ASN A 12 -7.237 -7.706 6.403 1.00 60.22 O ATOM 183 ND2 ASN A 12 -6.591 -9.581 5.349 1.00 75.51 N ATOM 0 H ASN A 12 -4.817 -9.732 9.792 1.00 43.50 H new ATOM 0 HA ASN A 12 -6.063 -7.454 8.427 1.00 52.53 H new ATOM 0 HB2 ASN A 12 -5.418 -10.013 7.619 1.00 30.42 H new ATOM 0 HB3 ASN A 12 -7.105 -10.208 8.052 1.00 30.42 H new ATOM 0 HD21 ASN A 12 -6.849 -9.210 4.435 1.00 75.51 H new ATOM 0 HD22 ASN A 12 -6.198 -10.519 5.426 1.00 75.51 H new ATOM 190 N ARG A 13 -7.817 -7.228 10.199 1.00 44.13 N ATOM 191 CA ARG A 13 -8.991 -7.071 11.049 1.00 64.11 C ATOM 192 C ARG A 13 -10.222 -7.693 10.396 1.00 25.21 C ATOM 193 O ARG A 13 -11.169 -8.081 11.079 1.00 14.02 O ATOM 194 CB ARG A 13 -9.245 -5.590 11.335 1.00 73.11 C ATOM 195 CG ARG A 13 -9.236 -5.245 12.815 1.00 31.32 C ATOM 196 CD ARG A 13 -10.157 -4.074 13.120 1.00 31.43 C ATOM 197 NE ARG A 13 -9.707 -3.312 14.282 1.00 34.52 N ATOM 198 CZ ARG A 13 -10.285 -2.189 14.693 1.00 40.13 C ATOM 199 NH1 ARG A 13 -11.330 -1.700 14.039 1.00 3.53 N ATOM 200 NH2 ARG A 13 -9.818 -1.553 15.759 1.00 2.43 N ATOM 0 H ARG A 13 -7.330 -6.357 9.988 1.00 44.13 H new ATOM 0 HA ARG A 13 -8.800 -7.588 11.989 1.00 64.11 H new ATOM 0 HB2 ARG A 13 -8.486 -4.995 10.827 1.00 73.11 H new ATOM 0 HB3 ARG A 13 -10.208 -5.307 10.910 1.00 73.11 H new ATOM 0 HG2 ARG A 13 -9.547 -6.114 13.394 1.00 31.32 H new ATOM 0 HG3 ARG A 13 -8.220 -5.001 13.127 1.00 31.32 H new ATOM 0 HD2 ARG A 13 -10.207 -3.416 12.252 1.00 31.43 H new ATOM 0 HD3 ARG A 13 -11.167 -4.444 13.298 1.00 31.43 H new ATOM 0 HE ARG A 13 -8.905 -3.661 14.807 1.00 34.52 H new ATOM 0 HH11 ARG A 13 -11.691 -2.186 13.219 1.00 3.53 H new ATOM 0 HH12 ARG A 13 -11.772 -0.837 14.356 1.00 3.53 H new ATOM 0 HH21 ARG A 13 -9.014 -1.926 16.264 1.00 2.43 H new ATOM 0 HH22 ARG A 13 -10.263 -0.691 16.074 1.00 2.43 H new ATOM 214 N ARG A 14 -10.200 -7.784 9.070 1.00 24.34 N ATOM 215 CA ARG A 14 -11.314 -8.357 8.325 1.00 31.34 C ATOM 216 C ARG A 14 -11.599 -9.784 8.785 1.00 13.04 C ATOM 217 O ARG A 14 -12.756 -10.190 8.906 1.00 24.21 O ATOM 218 CB ARG A 14 -11.013 -8.344 6.826 1.00 72.24 C ATOM 219 CG ARG A 14 -10.511 -7.003 6.317 1.00 43.01 C ATOM 220 CD ARG A 14 -11.468 -5.877 6.676 1.00 63.01 C ATOM 221 NE ARG A 14 -10.864 -4.919 7.598 1.00 33.04 N ATOM 222 CZ ARG A 14 -11.557 -3.999 8.259 1.00 14.44 C ATOM 223 NH1 ARG A 14 -12.871 -3.912 8.101 1.00 61.51 N ATOM 224 NH2 ARG A 14 -10.937 -3.162 9.082 1.00 64.35 N ATOM 0 H ARG A 14 -9.423 -7.468 8.490 1.00 24.34 H new ATOM 0 HA ARG A 14 -12.198 -7.748 8.517 1.00 31.34 H new ATOM 0 HB2 ARG A 14 -10.267 -9.108 6.607 1.00 72.24 H new ATOM 0 HB3 ARG A 14 -11.917 -8.615 6.280 1.00 72.24 H new ATOM 0 HG2 ARG A 14 -9.529 -6.796 6.741 1.00 43.01 H new ATOM 0 HG3 ARG A 14 -10.388 -7.046 5.235 1.00 43.01 H new ATOM 0 HD2 ARG A 14 -11.777 -5.360 5.767 1.00 63.01 H new ATOM 0 HD3 ARG A 14 -12.368 -6.296 7.126 1.00 63.01 H new ATOM 0 HE ARG A 14 -9.855 -4.959 7.742 1.00 33.04 H new ATOM 0 HH11 ARG A 14 -13.352 -4.553 7.470 1.00 61.51 H new ATOM 0 HH12 ARG A 14 -13.400 -3.204 8.610 1.00 61.51 H new ATOM 0 HH21 ARG A 14 -9.927 -3.225 9.207 1.00 64.35 H new ATOM 0 HH22 ARG A 14 -11.471 -2.456 9.589 1.00 64.35 H new ATOM 238 N THR A 15 -10.537 -10.542 9.041 1.00 50.43 N ATOM 239 CA THR A 15 -10.672 -11.923 9.486 1.00 55.25 C ATOM 240 C THR A 15 -10.101 -12.108 10.886 1.00 4.14 C ATOM 241 O THR A 15 -9.985 -13.230 11.377 1.00 63.21 O ATOM 242 CB THR A 15 -9.966 -12.895 8.522 1.00 23.13 C ATOM 243 OG1 THR A 15 -9.883 -14.197 9.114 1.00 45.45 O ATOM 244 CG2 THR A 15 -8.569 -12.398 8.180 1.00 74.03 C ATOM 0 H THR A 15 -9.573 -10.222 8.947 1.00 50.43 H new ATOM 0 HA THR A 15 -11.738 -12.148 9.500 1.00 55.25 H new ATOM 0 HB THR A 15 -10.550 -12.950 7.603 1.00 23.13 H new ATOM 0 HG1 THR A 15 -10.259 -14.170 10.018 1.00 45.45 H new ATOM 0 HG21 THR A 15 -8.090 -13.100 7.498 1.00 74.03 H new ATOM 0 HG22 THR A 15 -8.637 -11.420 7.704 1.00 74.03 H new ATOM 0 HG23 THR A 15 -7.978 -12.317 9.092 1.00 74.03 H new ATOM 252 N GLY A 16 -9.745 -10.998 11.527 1.00 63.41 N ATOM 253 CA GLY A 16 -9.190 -11.061 12.866 1.00 4.43 C ATOM 254 C GLY A 16 -8.052 -12.056 12.977 1.00 62.24 C ATOM 255 O GLY A 16 -8.026 -12.883 13.889 1.00 41.32 O ATOM 0 H GLY A 16 -9.831 -10.057 11.143 1.00 63.41 H new ATOM 0 HA2 GLY A 16 -8.833 -10.072 13.155 1.00 4.43 H new ATOM 0 HA3 GLY A 16 -9.977 -11.334 13.569 1.00 4.43 H new ATOM 259 N LYS A 17 -7.108 -11.980 12.044 1.00 13.42 N ATOM 260 CA LYS A 17 -5.962 -12.881 12.039 1.00 11.21 C ATOM 261 C LYS A 17 -4.778 -12.251 11.313 1.00 40.13 C ATOM 262 O LYS A 17 -4.941 -11.624 10.265 1.00 11.15 O ATOM 263 CB LYS A 17 -6.334 -14.208 11.375 1.00 70.42 C ATOM 264 CG LYS A 17 -7.249 -15.076 12.221 1.00 74.43 C ATOM 265 CD LYS A 17 -7.488 -16.431 11.574 1.00 4.24 C ATOM 266 CE LYS A 17 -8.958 -16.641 11.247 1.00 20.30 C ATOM 267 NZ LYS A 17 -9.392 -18.040 11.517 1.00 64.10 N ATOM 0 H LYS A 17 -7.115 -11.303 11.281 1.00 13.42 H new ATOM 0 HA LYS A 17 -5.673 -13.068 13.073 1.00 11.21 H new ATOM 0 HB2 LYS A 17 -6.821 -14.004 10.421 1.00 70.42 H new ATOM 0 HB3 LYS A 17 -5.422 -14.763 11.155 1.00 70.42 H new ATOM 0 HG2 LYS A 17 -6.809 -15.216 13.208 1.00 74.43 H new ATOM 0 HG3 LYS A 17 -8.202 -14.568 12.366 1.00 74.43 H new ATOM 0 HD2 LYS A 17 -6.897 -16.509 10.662 1.00 4.24 H new ATOM 0 HD3 LYS A 17 -7.147 -17.220 12.244 1.00 4.24 H new ATOM 0 HE2 LYS A 17 -9.563 -15.953 11.837 1.00 20.30 H new ATOM 0 HE3 LYS A 17 -9.135 -16.402 10.198 1.00 20.30 H new ATOM 0 HZ1 LYS A 17 -10.400 -18.142 11.281 1.00 64.10 H new ATOM 0 HZ2 LYS A 17 -8.832 -18.696 10.935 1.00 64.10 H new ATOM 0 HZ3 LYS A 17 -9.248 -18.260 12.523 1.00 64.10 H new ATOM 281 N CYS A 18 -3.586 -12.423 11.874 1.00 1.30 N ATOM 282 CA CYS A 18 -2.374 -11.872 11.280 1.00 62.32 C ATOM 283 C CYS A 18 -1.664 -12.918 10.425 1.00 61.03 C ATOM 284 O CYS A 18 -1.493 -14.063 10.843 1.00 40.14 O ATOM 285 CB CYS A 18 -1.430 -11.365 12.372 1.00 13.30 C ATOM 286 SG CYS A 18 -2.250 -10.368 13.658 1.00 44.21 S ATOM 0 H CYS A 18 -3.433 -12.940 12.740 1.00 1.30 H new ATOM 0 HA CYS A 18 -2.660 -11.037 10.640 1.00 62.32 H new ATOM 0 HB2 CYS A 18 -0.945 -12.220 12.844 1.00 13.30 H new ATOM 0 HB3 CYS A 18 -0.644 -10.768 11.910 1.00 13.30 H new ATOM 291 N GLN A 19 -1.253 -12.515 9.227 1.00 72.04 N ATOM 292 CA GLN A 19 -0.562 -13.417 8.313 1.00 34.30 C ATOM 293 C GLN A 19 0.633 -12.726 7.665 1.00 31.13 C ATOM 294 O GLN A 19 0.934 -11.571 7.968 1.00 34.43 O ATOM 295 CB GLN A 19 -1.523 -13.918 7.234 1.00 74.34 C ATOM 296 CG GLN A 19 -2.822 -13.132 7.163 1.00 15.10 C ATOM 297 CD GLN A 19 -3.963 -13.822 7.885 1.00 23.40 C ATOM 298 OE1 GLN A 19 -3.634 -14.576 8.928 1.00 61.30 O flip ATOM 299 NE2 GLN A 19 -5.127 -13.680 7.510 1.00 65.15 N flip ATOM 0 H GLN A 19 -1.386 -11.570 8.867 1.00 72.04 H new ATOM 0 HA GLN A 19 -0.198 -14.268 8.889 1.00 34.30 H new ATOM 0 HB2 GLN A 19 -1.025 -13.870 6.265 1.00 74.34 H new ATOM 0 HB3 GLN A 19 -1.753 -14.967 7.422 1.00 74.34 H new ATOM 0 HG2 GLN A 19 -2.668 -12.144 7.596 1.00 15.10 H new ATOM 0 HG3 GLN A 19 -3.095 -12.983 6.118 1.00 15.10 H new ATOM 0 HE21 GLN A 19 -5.335 -13.091 6.703 1.00 65.15 H new ATOM 0 HE22 GLN A 19 -5.884 -14.151 8.006 1.00 65.15 H new ATOM 308 N ARG A 20 1.311 -13.440 6.773 1.00 60.31 N ATOM 309 CA ARG A 20 2.475 -12.896 6.084 1.00 54.24 C ATOM 310 C ARG A 20 2.179 -12.685 4.601 1.00 23.34 C ATOM 311 O ARG A 20 1.802 -13.620 3.895 1.00 13.41 O ATOM 312 CB ARG A 20 3.675 -13.830 6.248 1.00 73.21 C ATOM 313 CG ARG A 20 4.117 -14.006 7.691 1.00 35.15 C ATOM 314 CD ARG A 20 4.579 -15.429 7.963 1.00 21.10 C ATOM 315 NE ARG A 20 3.660 -16.145 8.844 1.00 2.41 N ATOM 316 CZ ARG A 20 3.544 -15.895 10.144 1.00 52.04 C ATOM 317 NH1 ARG A 20 4.284 -14.952 10.710 1.00 63.12 N ATOM 318 NH2 ARG A 20 2.685 -16.589 10.879 1.00 11.24 N ATOM 0 H ARG A 20 1.074 -14.397 6.510 1.00 60.31 H new ATOM 0 HA ARG A 20 2.712 -11.931 6.531 1.00 54.24 H new ATOM 0 HB2 ARG A 20 3.425 -14.806 5.832 1.00 73.21 H new ATOM 0 HB3 ARG A 20 4.510 -13.440 5.666 1.00 73.21 H new ATOM 0 HG2 ARG A 20 4.927 -13.311 7.912 1.00 35.15 H new ATOM 0 HG3 ARG A 20 3.292 -13.756 8.358 1.00 35.15 H new ATOM 0 HD2 ARG A 20 4.669 -15.967 7.019 1.00 21.10 H new ATOM 0 HD3 ARG A 20 5.571 -15.408 8.414 1.00 21.10 H new ATOM 0 HE ARG A 20 3.076 -16.877 8.439 1.00 2.41 H new ATOM 0 HH11 ARG A 20 4.945 -14.416 10.147 1.00 63.12 H new ATOM 0 HH12 ARG A 20 4.193 -14.762 11.708 1.00 63.12 H new ATOM 0 HH21 ARG A 20 2.113 -17.315 10.446 1.00 11.24 H new ATOM 0 HH22 ARG A 20 2.596 -16.397 11.877 1.00 11.24 H new ATOM 332 N MET A 21 2.354 -11.452 4.138 1.00 72.11 N ATOM 333 CA MET A 21 2.107 -11.119 2.740 1.00 74.53 C ATOM 334 C MET A 21 3.399 -10.710 2.042 1.00 44.34 C ATOM 335 O MET A 21 4.270 -11.543 1.785 1.00 13.32 O ATOM 336 CB MET A 21 1.078 -9.992 2.636 1.00 74.23 C ATOM 337 CG MET A 21 1.309 -8.865 3.629 1.00 54.12 C ATOM 338 SD MET A 21 0.022 -7.603 3.559 1.00 21.55 S ATOM 339 CE MET A 21 0.694 -6.502 2.317 1.00 25.04 C ATOM 0 H MET A 21 2.666 -10.667 4.710 1.00 72.11 H new ATOM 0 HA MET A 21 1.713 -12.007 2.245 1.00 74.53 H new ATOM 0 HB2 MET A 21 1.098 -9.585 1.625 1.00 74.23 H new ATOM 0 HB3 MET A 21 0.082 -10.405 2.793 1.00 74.23 H new ATOM 0 HG2 MET A 21 1.354 -9.277 4.637 1.00 54.12 H new ATOM 0 HG3 MET A 21 2.276 -8.403 3.430 1.00 54.12 H new ATOM 0 HE1 MET A 21 0.010 -5.668 2.161 1.00 25.04 H new ATOM 0 HE2 MET A 21 1.659 -6.122 2.652 1.00 25.04 H new ATOM 0 HE3 MET A 21 0.823 -7.045 1.381 1.00 25.04 H new