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 Single : A 10 TYR OH : rot 180:sc= -0.533 USER MOD Single : A 12 ASN : amide:sc= -0.589 K(o=-0.59,f=-1.6) USER MOD Single : A 15 THR OG1 : rot 8:sc= 0.901 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 GLN : amide:sc= -2.3 K(o=-2.3,f=-4.5!) USER MOD Single : A 21 MET CE :methyl -162:sc= -2.1 (180deg=-3.28!) USER MOD ----------------------------------------------------------------- ATOM 93 N PRO A 7 8.542 -9.590 4.090 1.00 51.54 N ATOM 94 CA PRO A 7 7.671 -10.639 4.629 1.00 44.45 C ATOM 95 C PRO A 7 7.231 -10.348 6.059 1.00 14.10 C ATOM 96 O PRO A 7 7.043 -11.265 6.859 1.00 23.01 O ATOM 97 CB PRO A 7 8.553 -11.889 4.584 1.00 5.25 C ATOM 98 CG PRO A 7 9.949 -11.370 4.642 1.00 31.20 C ATOM 99 CD PRO A 7 9.930 -10.051 3.921 1.00 3.32 C ATOM 0 HA PRO A 7 6.746 -10.733 4.061 1.00 44.45 H new ATOM 0 HB2 PRO A 7 8.342 -12.553 5.423 1.00 5.25 H new ATOM 0 HB3 PRO A 7 8.381 -12.462 3.673 1.00 5.25 H new ATOM 0 HG2 PRO A 7 10.277 -11.246 5.674 1.00 31.20 H new ATOM 0 HG3 PRO A 7 10.643 -12.064 4.168 1.00 31.20 H new ATOM 0 HD2 PRO A 7 10.642 -9.347 4.352 1.00 3.32 H new ATOM 0 HD3 PRO A 7 10.190 -10.164 2.869 1.00 3.32 H new ATOM 107 N ILE A 8 7.066 -9.068 6.374 1.00 43.51 N ATOM 108 CA ILE A 8 6.646 -8.657 7.708 1.00 72.41 C ATOM 109 C ILE A 8 5.266 -9.214 8.045 1.00 45.42 C ATOM 110 O ILE A 8 4.597 -9.798 7.193 1.00 71.33 O ATOM 111 CB ILE A 8 6.615 -7.123 7.842 1.00 71.44 C ATOM 112 CG1 ILE A 8 6.053 -6.490 6.567 1.00 13.35 C ATOM 113 CG2 ILE A 8 8.009 -6.589 8.135 1.00 70.23 C ATOM 114 CD1 ILE A 8 4.738 -7.092 6.122 1.00 4.14 C ATOM 0 H ILE A 8 7.217 -8.297 5.723 1.00 43.51 H new ATOM 0 HA ILE A 8 7.379 -9.059 8.407 1.00 72.41 H new ATOM 0 HB ILE A 8 5.963 -6.858 8.675 1.00 71.44 H new ATOM 0 HG12 ILE A 8 5.917 -5.421 6.731 1.00 13.35 H new ATOM 0 HG13 ILE A 8 6.783 -6.599 5.765 1.00 13.35 H new ATOM 0 HG21 ILE A 8 7.971 -5.504 8.227 1.00 70.23 H new ATOM 0 HG22 ILE A 8 8.375 -7.020 9.067 1.00 70.23 H new ATOM 0 HG23 ILE A 8 8.681 -6.861 7.321 1.00 70.23 H new ATOM 0 HD11 ILE A 8 4.399 -6.595 5.213 1.00 4.14 H new ATOM 0 HD12 ILE A 8 4.873 -8.156 5.925 1.00 4.14 H new ATOM 0 HD13 ILE A 8 3.993 -6.960 6.907 1.00 4.14 H new ATOM 126 N ILE A 9 4.847 -9.026 9.292 1.00 44.03 N ATOM 127 CA ILE A 9 3.546 -9.506 9.740 1.00 24.42 C ATOM 128 C ILE A 9 2.476 -8.434 9.570 1.00 73.13 C ATOM 129 O ILE A 9 2.725 -7.251 9.801 1.00 43.35 O ATOM 130 CB ILE A 9 3.587 -9.946 11.216 1.00 54.22 C ATOM 131 CG1 ILE A 9 2.174 -10.252 11.718 1.00 22.11 C ATOM 132 CG2 ILE A 9 4.237 -8.869 12.071 1.00 21.04 C ATOM 133 CD1 ILE A 9 1.498 -11.379 10.970 1.00 60.42 C ATOM 0 H ILE A 9 5.389 -8.545 10.009 1.00 44.03 H new ATOM 0 HA ILE A 9 3.296 -10.366 9.119 1.00 24.42 H new ATOM 0 HB ILE A 9 4.185 -10.854 11.294 1.00 54.22 H new ATOM 0 HG12 ILE A 9 2.220 -10.506 12.777 1.00 22.11 H new ATOM 0 HG13 ILE A 9 1.564 -9.353 11.632 1.00 22.11 H new ATOM 0 HG21 ILE A 9 4.259 -9.194 13.111 1.00 21.04 H new ATOM 0 HG22 ILE A 9 5.255 -8.694 11.724 1.00 21.04 H new ATOM 0 HG23 ILE A 9 3.663 -7.946 11.991 1.00 21.04 H new ATOM 0 HD11 ILE A 9 0.501 -11.541 11.379 1.00 60.42 H new ATOM 0 HD12 ILE A 9 1.419 -11.119 9.914 1.00 60.42 H new ATOM 0 HD13 ILE A 9 2.086 -12.291 11.077 1.00 60.42 H new ATOM 145 N TYR A 10 1.283 -8.856 9.166 1.00 33.21 N ATOM 146 CA TYR A 10 0.173 -7.932 8.964 1.00 21.11 C ATOM 147 C TYR A 10 -1.108 -8.474 9.591 1.00 0.31 C ATOM 148 O TYR A 10 -1.460 -9.639 9.405 1.00 21.14 O ATOM 149 CB TYR A 10 -0.043 -7.681 7.471 1.00 53.21 C ATOM 150 CG TYR A 10 -0.943 -8.700 6.810 1.00 54.15 C ATOM 151 CD1 TYR A 10 -0.449 -9.935 6.407 1.00 11.32 C ATOM 152 CD2 TYR A 10 -2.287 -8.428 6.586 1.00 14.00 C ATOM 153 CE1 TYR A 10 -1.267 -10.869 5.802 1.00 54.21 C ATOM 154 CE2 TYR A 10 -3.113 -9.357 5.983 1.00 53.41 C ATOM 155 CZ TYR A 10 -2.599 -10.575 5.592 1.00 23.34 C ATOM 156 OH TYR A 10 -3.418 -11.502 4.990 1.00 61.41 O ATOM 0 H TYR A 10 1.060 -9.832 8.972 1.00 33.21 H new ATOM 0 HA TYR A 10 0.424 -6.990 9.452 1.00 21.11 H new ATOM 0 HB2 TYR A 10 -0.472 -6.688 7.336 1.00 53.21 H new ATOM 0 HB3 TYR A 10 0.924 -7.681 6.967 1.00 53.21 H new ATOM 0 HD1 TYR A 10 0.593 -10.168 6.570 1.00 11.32 H new ATOM 0 HD2 TYR A 10 -2.693 -7.474 6.888 1.00 14.00 H new ATOM 0 HE1 TYR A 10 -0.867 -11.824 5.495 1.00 54.21 H new ATOM 0 HE2 TYR A 10 -4.156 -9.130 5.819 1.00 53.41 H new ATOM 0 HH TYR A 10 -4.325 -11.139 4.918 1.00 61.41 H new ATOM 166 N CYS A 11 -1.802 -7.619 10.334 1.00 13.24 N ATOM 167 CA CYS A 11 -3.045 -8.008 10.990 1.00 61.51 C ATOM 168 C CYS A 11 -4.253 -7.614 10.145 1.00 64.24 C ATOM 169 O CYS A 11 -4.517 -6.431 9.936 1.00 33.00 O ATOM 170 CB CYS A 11 -3.142 -7.360 12.372 1.00 11.30 C ATOM 171 SG CYS A 11 -2.015 -8.076 13.611 1.00 70.32 S ATOM 0 H CYS A 11 -1.525 -6.651 10.497 1.00 13.24 H new ATOM 0 HA CYS A 11 -3.042 -9.092 11.104 1.00 61.51 H new ATOM 0 HB2 CYS A 11 -2.931 -6.295 12.277 1.00 11.30 H new ATOM 0 HB3 CYS A 11 -4.166 -7.451 12.733 1.00 11.30 H new ATOM 176 N ASN A 12 -4.982 -8.615 9.661 1.00 4.21 N ATOM 177 CA ASN A 12 -6.161 -8.373 8.838 1.00 32.13 C ATOM 178 C ASN A 12 -7.422 -8.324 9.696 1.00 1.40 C ATOM 179 O ASN A 12 -8.015 -9.357 10.006 1.00 21.01 O ATOM 180 CB ASN A 12 -6.298 -9.463 7.773 1.00 21.13 C ATOM 181 CG ASN A 12 -6.574 -8.893 6.395 1.00 23.51 C ATOM 182 OD1 ASN A 12 -6.049 -7.841 6.030 1.00 72.33 O ATOM 183 ND2 ASN A 12 -7.401 -9.588 5.623 1.00 71.12 N ATOM 0 H ASN A 12 -4.777 -9.601 9.825 1.00 4.21 H new ATOM 0 HA ASN A 12 -6.039 -7.408 8.347 1.00 32.13 H new ATOM 0 HB2 ASN A 12 -5.383 -10.054 7.742 1.00 21.13 H new ATOM 0 HB3 ASN A 12 -7.105 -10.140 8.052 1.00 21.13 H new ATOM 0 HD21 ASN A 12 -7.624 -9.255 4.685 1.00 71.12 H new ATOM 0 HD22 ASN A 12 -7.813 -10.455 5.968 1.00 71.12 H new ATOM 190 N ARG A 13 -7.826 -7.116 10.075 1.00 2.35 N ATOM 191 CA ARG A 13 -9.016 -6.931 10.898 1.00 65.23 C ATOM 192 C ARG A 13 -10.227 -7.603 10.259 1.00 74.30 C ATOM 193 O ARG A 13 -11.186 -7.959 10.945 1.00 23.11 O ATOM 194 CB ARG A 13 -9.294 -5.441 11.102 1.00 12.01 C ATOM 195 CG ARG A 13 -9.305 -5.018 12.562 1.00 45.10 C ATOM 196 CD ARG A 13 -10.245 -3.846 12.796 1.00 71.13 C ATOM 197 NE ARG A 13 -11.492 -4.263 13.431 1.00 20.33 N ATOM 198 CZ ARG A 13 -12.387 -3.413 13.922 1.00 72.32 C ATOM 199 NH1 ARG A 13 -12.175 -2.107 13.850 1.00 45.44 N ATOM 200 NH2 ARG A 13 -13.498 -3.870 14.485 1.00 12.15 N ATOM 0 H ARG A 13 -7.347 -6.251 9.826 1.00 2.35 H new ATOM 0 HA ARG A 13 -8.834 -7.395 11.867 1.00 65.23 H new ATOM 0 HB2 ARG A 13 -8.538 -4.863 10.571 1.00 12.01 H new ATOM 0 HB3 ARG A 13 -10.257 -5.195 10.654 1.00 12.01 H new ATOM 0 HG2 ARG A 13 -9.610 -5.860 13.183 1.00 45.10 H new ATOM 0 HG3 ARG A 13 -8.296 -4.744 12.870 1.00 45.10 H new ATOM 0 HD2 ARG A 13 -9.750 -3.104 13.422 1.00 71.13 H new ATOM 0 HD3 ARG A 13 -10.467 -3.363 11.844 1.00 71.13 H new ATOM 0 HE ARG A 13 -11.687 -5.262 13.501 1.00 20.33 H new ATOM 0 HH11 ARG A 13 -11.323 -1.752 13.417 1.00 45.44 H new ATOM 0 HH12 ARG A 13 -12.864 -1.457 14.228 1.00 45.44 H new ATOM 0 HH21 ARG A 13 -13.665 -4.875 14.541 1.00 12.15 H new ATOM 0 HH22 ARG A 13 -14.185 -3.217 14.862 1.00 12.15 H new ATOM 214 N ARG A 14 -10.178 -7.773 8.942 1.00 64.12 N ATOM 215 CA ARG A 14 -11.272 -8.401 8.210 1.00 3.55 C ATOM 216 C ARG A 14 -11.548 -9.803 8.743 1.00 20.35 C ATOM 217 O ARG A 14 -12.701 -10.224 8.848 1.00 64.41 O ATOM 218 CB ARG A 14 -10.944 -8.466 6.718 1.00 50.04 C ATOM 219 CG ARG A 14 -11.173 -7.154 5.986 1.00 50.33 C ATOM 220 CD ARG A 14 -9.859 -6.467 5.648 1.00 23.24 C ATOM 221 NE ARG A 14 -10.067 -5.167 5.017 1.00 44.11 N ATOM 222 CZ ARG A 14 -10.513 -4.097 5.666 1.00 25.44 C ATOM 223 NH1 ARG A 14 -10.795 -4.173 6.960 1.00 73.15 N ATOM 224 NH2 ARG A 14 -10.676 -2.949 5.022 1.00 2.23 N ATOM 0 H ARG A 14 -9.392 -7.485 8.359 1.00 64.12 H new ATOM 0 HA ARG A 14 -12.167 -7.795 8.352 1.00 3.55 H new ATOM 0 HB2 ARG A 14 -9.902 -8.763 6.596 1.00 50.04 H new ATOM 0 HB3 ARG A 14 -11.553 -9.242 6.254 1.00 50.04 H new ATOM 0 HG2 ARG A 14 -11.733 -7.340 5.070 1.00 50.33 H new ATOM 0 HG3 ARG A 14 -11.782 -6.493 6.603 1.00 50.33 H new ATOM 0 HD2 ARG A 14 -9.273 -6.338 6.558 1.00 23.24 H new ATOM 0 HD3 ARG A 14 -9.278 -7.104 4.982 1.00 23.24 H new ATOM 0 HE ARG A 14 -9.858 -5.075 4.023 1.00 44.11 H new ATOM 0 HH11 ARG A 14 -10.669 -5.054 7.458 1.00 73.15 H new ATOM 0 HH12 ARG A 14 -11.137 -3.350 7.457 1.00 73.15 H new ATOM 0 HH21 ARG A 14 -10.459 -2.887 4.027 1.00 2.23 H new ATOM 0 HH22 ARG A 14 -11.019 -2.128 5.521 1.00 2.23 H new ATOM 238 N THR A 15 -10.482 -10.524 9.079 1.00 13.14 N ATOM 239 CA THR A 15 -10.609 -11.879 9.600 1.00 72.32 C ATOM 240 C THR A 15 -10.053 -11.979 11.015 1.00 24.14 C ATOM 241 O THR A 15 -9.930 -13.071 11.569 1.00 43.10 O ATOM 242 CB THR A 15 -9.881 -12.897 8.701 1.00 11.51 C ATOM 243 OG1 THR A 15 -9.794 -14.162 9.365 1.00 72.43 O ATOM 244 CG2 THR A 15 -8.485 -12.406 8.349 1.00 2.34 C ATOM 0 H THR A 15 -9.521 -10.191 8.999 1.00 13.14 H new ATOM 0 HA THR A 15 -11.673 -12.113 9.614 1.00 72.32 H new ATOM 0 HB THR A 15 -10.452 -13.009 7.780 1.00 11.51 H new ATOM 0 HG1 THR A 15 -10.331 -14.139 10.184 1.00 72.43 H new ATOM 0 HG21 THR A 15 -7.990 -13.141 7.714 1.00 2.34 H new ATOM 0 HG22 THR A 15 -8.556 -11.457 7.818 1.00 2.34 H new ATOM 0 HG23 THR A 15 -7.907 -12.268 9.263 1.00 2.34 H new ATOM 252 N GLY A 16 -9.718 -10.831 11.597 1.00 24.41 N ATOM 253 CA GLY A 16 -9.178 -10.812 12.944 1.00 33.23 C ATOM 254 C GLY A 16 -8.034 -11.790 13.125 1.00 73.12 C ATOM 255 O GLY A 16 -8.022 -12.575 14.074 1.00 44.34 O ATOM 0 H GLY A 16 -9.811 -9.914 11.160 1.00 24.41 H new ATOM 0 HA2 GLY A 16 -8.832 -9.805 13.179 1.00 33.23 H new ATOM 0 HA3 GLY A 16 -9.971 -11.050 13.653 1.00 33.23 H new ATOM 259 N LYS A 17 -7.070 -11.746 12.211 1.00 15.23 N ATOM 260 CA LYS A 17 -5.916 -12.634 12.272 1.00 32.54 C ATOM 261 C LYS A 17 -4.722 -12.027 11.543 1.00 13.30 C ATOM 262 O LYS A 17 -4.870 -11.443 10.469 1.00 65.33 O ATOM 263 CB LYS A 17 -6.261 -13.995 11.663 1.00 73.04 C ATOM 264 CG LYS A 17 -7.187 -14.832 12.528 1.00 71.20 C ATOM 265 CD LYS A 17 -7.395 -16.219 11.943 1.00 65.20 C ATOM 266 CE LYS A 17 -8.865 -16.492 11.664 1.00 65.23 C ATOM 267 NZ LYS A 17 -9.545 -17.113 12.833 1.00 33.44 N ATOM 0 H LYS A 17 -7.066 -11.104 11.419 1.00 15.23 H new ATOM 0 HA LYS A 17 -5.648 -12.769 13.320 1.00 32.54 H new ATOM 0 HB2 LYS A 17 -6.728 -13.840 10.690 1.00 73.04 H new ATOM 0 HB3 LYS A 17 -5.339 -14.550 11.490 1.00 73.04 H new ATOM 0 HG2 LYS A 17 -6.770 -14.918 13.531 1.00 71.20 H new ATOM 0 HG3 LYS A 17 -8.149 -14.329 12.625 1.00 71.20 H new ATOM 0 HD2 LYS A 17 -6.824 -16.315 11.019 1.00 65.20 H new ATOM 0 HD3 LYS A 17 -7.010 -16.968 12.635 1.00 65.20 H new ATOM 0 HE2 LYS A 17 -9.365 -15.558 11.407 1.00 65.23 H new ATOM 0 HE3 LYS A 17 -8.954 -17.150 10.800 1.00 65.23 H new ATOM 0 HZ1 LYS A 17 -10.545 -17.283 12.603 1.00 33.44 H new ATOM 0 HZ2 LYS A 17 -9.084 -18.016 13.063 1.00 33.44 H new ATOM 0 HZ3 LYS A 17 -9.482 -16.474 13.651 1.00 33.44 H new ATOM 281 N CYS A 18 -3.540 -12.168 12.133 1.00 61.34 N ATOM 282 CA CYS A 18 -2.320 -11.634 11.539 1.00 71.51 C ATOM 283 C CYS A 18 -1.584 -12.712 10.747 1.00 1.53 C ATOM 284 O CYS A 18 -1.420 -13.837 11.217 1.00 74.32 O ATOM 285 CB CYS A 18 -1.404 -11.069 12.626 1.00 21.21 C ATOM 286 SG CYS A 18 -2.253 -10.002 13.833 1.00 14.24 S ATOM 0 H CYS A 18 -3.401 -12.648 13.022 1.00 61.34 H new ATOM 0 HA CYS A 18 -2.599 -10.832 10.855 1.00 71.51 H new ATOM 0 HB2 CYS A 18 -0.934 -11.897 13.157 1.00 21.21 H new ATOM 0 HB3 CYS A 18 -0.605 -10.499 12.152 1.00 21.21 H new ATOM 291 N GLN A 19 -1.142 -12.357 9.545 1.00 55.31 N ATOM 292 CA GLN A 19 -0.424 -13.293 8.688 1.00 13.14 C ATOM 293 C GLN A 19 0.777 -12.619 8.032 1.00 34.55 C ATOM 294 O GLN A 19 1.063 -11.450 8.291 1.00 32.31 O ATOM 295 CB GLN A 19 -1.358 -13.854 7.615 1.00 34.50 C ATOM 296 CG GLN A 19 -2.685 -13.119 7.518 1.00 33.21 C ATOM 297 CD GLN A 19 -3.706 -13.622 8.520 1.00 62.31 C ATOM 298 OE1 GLN A 19 -3.378 -14.388 9.427 1.00 64.14 O ATOM 299 NE2 GLN A 19 -4.953 -13.193 8.362 1.00 64.45 N ATOM 0 H GLN A 19 -1.268 -11.428 9.143 1.00 55.31 H new ATOM 0 HA GLN A 19 -0.063 -14.112 9.310 1.00 13.14 H new ATOM 0 HB2 GLN A 19 -0.856 -13.809 6.649 1.00 34.50 H new ATOM 0 HB3 GLN A 19 -1.550 -14.906 7.826 1.00 34.50 H new ATOM 0 HG2 GLN A 19 -2.518 -12.054 7.678 1.00 33.21 H new ATOM 0 HG3 GLN A 19 -3.085 -13.231 6.510 1.00 33.21 H new ATOM 0 HE21 GLN A 19 -5.181 -12.559 7.596 1.00 64.45 H new ATOM 0 HE22 GLN A 19 -5.683 -13.498 9.006 1.00 64.45 H new ATOM 308 N ARG A 20 1.476 -13.365 7.183 1.00 11.10 N ATOM 309 CA ARG A 20 2.647 -12.840 6.491 1.00 21.13 C ATOM 310 C ARG A 20 2.365 -12.663 5.002 1.00 12.53 C ATOM 311 O ARG A 20 1.978 -13.608 4.317 1.00 73.51 O ATOM 312 CB ARG A 20 3.843 -13.774 6.687 1.00 75.42 C ATOM 313 CG ARG A 20 3.587 -15.197 6.216 1.00 1.12 C ATOM 314 CD ARG A 20 3.905 -16.210 7.305 1.00 1.52 C ATOM 315 NE ARG A 20 3.088 -17.414 7.188 1.00 35.02 N ATOM 316 CZ ARG A 20 3.081 -18.388 8.091 1.00 31.31 C ATOM 317 NH1 ARG A 20 3.844 -18.300 9.172 1.00 73.10 N ATOM 318 NH2 ARG A 20 2.310 -19.453 7.914 1.00 34.41 N ATOM 0 H ARG A 20 1.252 -14.334 6.958 1.00 11.10 H new ATOM 0 HA ARG A 20 2.883 -11.865 6.917 1.00 21.13 H new ATOM 0 HB2 ARG A 20 4.701 -13.371 6.149 1.00 75.42 H new ATOM 0 HB3 ARG A 20 4.110 -13.792 7.744 1.00 75.42 H new ATOM 0 HG2 ARG A 20 2.544 -15.300 5.915 1.00 1.12 H new ATOM 0 HG3 ARG A 20 4.195 -15.405 5.335 1.00 1.12 H new ATOM 0 HD2 ARG A 20 4.959 -16.481 7.251 1.00 1.52 H new ATOM 0 HD3 ARG A 20 3.742 -15.755 8.282 1.00 1.52 H new ATOM 0 HE ARG A 20 2.490 -17.513 6.368 1.00 35.02 H new ATOM 0 HH11 ARG A 20 4.438 -17.483 9.312 1.00 73.10 H new ATOM 0 HH12 ARG A 20 3.837 -19.049 9.864 1.00 73.10 H new ATOM 0 HH21 ARG A 20 1.722 -19.524 7.084 1.00 34.41 H new ATOM 0 HH22 ARG A 20 2.305 -20.200 8.608 1.00 34.41 H new ATOM 332 N MET A 21 2.561 -11.444 4.509 1.00 21.03 N ATOM 333 CA MET A 21 2.328 -11.143 3.101 1.00 22.15 C ATOM 334 C MET A 21 3.646 -10.905 2.371 1.00 0.43 C ATOM 335 O MET A 21 4.719 -11.217 2.888 1.00 24.21 O ATOM 336 CB MET A 21 1.426 -9.916 2.963 1.00 55.41 C ATOM 337 CG MET A 21 1.819 -8.766 3.876 1.00 14.04 C ATOM 338 SD MET A 21 1.317 -7.160 3.227 1.00 31.32 S ATOM 339 CE MET A 21 -0.099 -6.803 4.265 1.00 61.15 C ATOM 0 H MET A 21 2.880 -10.649 5.063 1.00 21.03 H new ATOM 0 HA MET A 21 1.832 -12.002 2.648 1.00 22.15 H new ATOM 0 HB2 MET A 21 1.450 -9.572 1.929 1.00 55.41 H new ATOM 0 HB3 MET A 21 0.398 -10.205 3.179 1.00 55.41 H new ATOM 0 HG2 MET A 21 1.366 -8.915 4.856 1.00 14.04 H new ATOM 0 HG3 MET A 21 2.900 -8.774 4.019 1.00 14.04 H new ATOM 0 HE1 MET A 21 -0.705 -6.026 3.799 1.00 61.15 H new ATOM 0 HE2 MET A 21 -0.698 -7.706 4.387 1.00 61.15 H new ATOM 0 HE3 MET A 21 0.243 -6.460 5.241 1.00 61.15 H new