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 165:sc= -0.791 USER MOD Set 1.2: A 12 ASN :FLIP amide:sc= -0.79 F(o=-3.4,f=-1.6) USER MOD Single : A 15 THR OG1 : rot 7:sc= 0.927! USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 GLN : amide:sc= -3.31 K(o=-3.3,f=-5!) USER MOD Single : A 21 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 93 N PRO A 7 8.897 -10.672 4.020 1.00 73.45 N ATOM 94 CA PRO A 7 8.202 -11.778 4.686 1.00 10.44 C ATOM 95 C PRO A 7 7.831 -11.444 6.127 1.00 14.42 C ATOM 96 O PRO A 7 7.848 -12.312 7.000 1.00 75.54 O ATOM 97 CB PRO A 7 9.226 -12.915 4.648 1.00 11.21 C ATOM 98 CG PRO A 7 10.547 -12.232 4.565 1.00 24.14 C ATOM 99 CD PRO A 7 10.316 -10.977 3.771 1.00 51.41 C ATOM 0 HA PRO A 7 7.258 -12.020 4.197 1.00 10.44 H new ATOM 0 HB2 PRO A 7 9.158 -13.539 5.539 1.00 11.21 H new ATOM 0 HB3 PRO A 7 9.063 -13.567 3.790 1.00 11.21 H new ATOM 0 HG2 PRO A 7 10.929 -12.000 5.559 1.00 24.14 H new ATOM 0 HG3 PRO A 7 11.286 -12.870 4.080 1.00 24.14 H new ATOM 0 HD2 PRO A 7 10.965 -10.167 4.102 1.00 51.41 H new ATOM 0 HD3 PRO A 7 10.514 -11.131 2.710 1.00 51.41 H new ATOM 107 N ILE A 8 7.495 -10.181 6.369 1.00 2.13 N ATOM 108 CA ILE A 8 7.118 -9.734 7.704 1.00 1.33 C ATOM 109 C ILE A 8 5.696 -10.165 8.047 1.00 23.04 C ATOM 110 O ILE A 8 4.985 -10.718 7.208 1.00 50.42 O ATOM 111 CB ILE A 8 7.224 -8.203 7.836 1.00 2.12 C ATOM 112 CG1 ILE A 8 5.946 -7.535 7.324 1.00 22.41 C ATOM 113 CG2 ILE A 8 8.438 -7.689 7.076 1.00 12.35 C ATOM 114 CD1 ILE A 8 5.603 -7.902 5.897 1.00 2.41 C ATOM 0 H ILE A 8 7.476 -9.450 5.658 1.00 2.13 H new ATOM 0 HA ILE A 8 7.815 -10.200 8.401 1.00 1.33 H new ATOM 0 HB ILE A 8 7.346 -7.951 8.890 1.00 2.12 H new ATOM 0 HG12 ILE A 8 5.115 -7.814 7.972 1.00 22.41 H new ATOM 0 HG13 ILE A 8 6.057 -6.453 7.396 1.00 22.41 H new ATOM 0 HG21 ILE A 8 8.500 -6.606 7.179 1.00 12.35 H new ATOM 0 HG22 ILE A 8 9.341 -8.144 7.483 1.00 12.35 H new ATOM 0 HG23 ILE A 8 8.344 -7.949 6.022 1.00 12.35 H new ATOM 0 HD11 ILE A 8 4.686 -7.393 5.601 1.00 2.41 H new ATOM 0 HD12 ILE A 8 6.416 -7.598 5.238 1.00 2.41 H new ATOM 0 HD13 ILE A 8 5.459 -8.980 5.823 1.00 2.41 H new ATOM 126 N ILE A 9 5.288 -9.907 9.285 1.00 22.33 N ATOM 127 CA ILE A 9 3.950 -10.266 9.738 1.00 21.23 C ATOM 128 C ILE A 9 2.983 -9.098 9.577 1.00 63.03 C ATOM 129 O ILE A 9 3.345 -7.943 9.805 1.00 34.43 O ATOM 130 CB ILE A 9 3.956 -10.713 11.212 1.00 34.21 C ATOM 131 CG1 ILE A 9 2.524 -10.933 11.707 1.00 44.54 C ATOM 132 CG2 ILE A 9 4.668 -9.683 12.075 1.00 1.24 C ATOM 133 CD1 ILE A 9 1.776 -11.998 10.937 1.00 30.54 C ATOM 0 H ILE A 9 5.865 -9.451 9.992 1.00 22.33 H new ATOM 0 HA ILE A 9 3.619 -11.097 9.116 1.00 21.23 H new ATOM 0 HB ILE A 9 4.496 -11.657 11.288 1.00 34.21 H new ATOM 0 HG12 ILE A 9 2.551 -11.209 12.761 1.00 44.54 H new ATOM 0 HG13 ILE A 9 1.976 -9.993 11.638 1.00 44.54 H new ATOM 0 HG21 ILE A 9 4.664 -10.013 13.114 1.00 1.24 H new ATOM 0 HG22 ILE A 9 5.697 -9.571 11.734 1.00 1.24 H new ATOM 0 HG23 ILE A 9 4.154 -8.725 11.997 1.00 1.24 H new ATOM 0 HD11 ILE A 9 0.769 -12.100 11.342 1.00 30.54 H new ATOM 0 HD12 ILE A 9 1.717 -11.714 9.886 1.00 30.54 H new ATOM 0 HD13 ILE A 9 2.301 -12.949 11.027 1.00 30.54 H new ATOM 145 N TYR A 10 1.753 -9.406 9.183 1.00 34.11 N ATOM 146 CA TYR A 10 0.733 -8.382 8.990 1.00 11.14 C ATOM 147 C TYR A 10 -0.595 -8.813 9.606 1.00 50.43 C ATOM 148 O TYR A 10 -1.038 -9.947 9.424 1.00 33.13 O ATOM 149 CB TYR A 10 0.547 -8.092 7.500 1.00 11.21 C ATOM 150 CG TYR A 10 -0.462 -8.996 6.829 1.00 50.14 C ATOM 151 CD1 TYR A 10 -1.756 -8.558 6.575 1.00 50.42 C ATOM 152 CD2 TYR A 10 -0.122 -10.288 6.449 1.00 60.33 C ATOM 153 CE1 TYR A 10 -2.682 -9.380 5.962 1.00 25.22 C ATOM 154 CE2 TYR A 10 -1.040 -11.117 5.834 1.00 34.22 C ATOM 155 CZ TYR A 10 -2.319 -10.659 5.593 1.00 2.23 C ATOM 156 OH TYR A 10 -3.237 -11.482 4.983 1.00 51.03 O ATOM 0 H TYR A 10 1.438 -10.357 8.991 1.00 34.11 H new ATOM 0 HA TYR A 10 1.067 -7.473 9.491 1.00 11.14 H new ATOM 0 HB2 TYR A 10 0.233 -7.056 7.377 1.00 11.21 H new ATOM 0 HB3 TYR A 10 1.508 -8.196 6.995 1.00 11.21 H new ATOM 0 HD1 TYR A 10 -2.043 -7.557 6.862 1.00 50.42 H new ATOM 0 HD2 TYR A 10 0.878 -10.651 6.638 1.00 60.33 H new ATOM 0 HE1 TYR A 10 -3.684 -9.024 5.773 1.00 25.22 H new ATOM 0 HE2 TYR A 10 -0.758 -12.118 5.543 1.00 34.22 H new ATOM 0 HH TYR A 10 -2.774 -12.244 4.576 1.00 51.03 H new ATOM 166 N CYS A 11 -1.226 -7.898 10.334 1.00 31.15 N ATOM 167 CA CYS A 11 -2.504 -8.180 10.978 1.00 64.33 C ATOM 168 C CYS A 11 -3.662 -7.624 10.154 1.00 22.03 C ATOM 169 O CYS A 11 -3.818 -6.411 10.025 1.00 13.32 O ATOM 170 CB CYS A 11 -2.532 -7.584 12.386 1.00 10.32 C ATOM 171 SG CYS A 11 -1.801 -8.657 13.663 1.00 31.54 S ATOM 0 H CYS A 11 -0.873 -6.954 10.493 1.00 31.15 H new ATOM 0 HA CYS A 11 -2.617 -9.262 11.047 1.00 64.33 H new ATOM 0 HB2 CYS A 11 -1.999 -6.633 12.377 1.00 10.32 H new ATOM 0 HB3 CYS A 11 -3.565 -7.368 12.657 1.00 10.32 H new ATOM 176 N ASN A 12 -4.471 -8.521 9.600 1.00 63.12 N ATOM 177 CA ASN A 12 -5.615 -8.120 8.789 1.00 64.53 C ATOM 178 C ASN A 12 -6.825 -7.816 9.667 1.00 65.40 C ATOM 179 O ASN A 12 -7.575 -8.718 10.040 1.00 14.34 O ATOM 180 CB ASN A 12 -5.963 -9.220 7.783 1.00 15.14 C ATOM 181 CG ASN A 12 -6.305 -8.664 6.414 1.00 31.33 C ATOM 182 OD1 ASN A 12 -7.041 -7.559 6.391 1.00 64.31 O flip ATOM 183 ND2 ASN A 12 -5.912 -9.222 5.390 1.00 21.12 N flip ATOM 0 H ASN A 12 -4.356 -9.530 9.698 1.00 63.12 H new ATOM 0 HA ASN A 12 -5.345 -7.213 8.247 1.00 64.53 H new ATOM 0 HB2 ASN A 12 -5.121 -9.906 7.693 1.00 15.14 H new ATOM 0 HB3 ASN A 12 -6.807 -9.798 8.159 1.00 15.14 H new ATOM 0 HD21 ASN A 12 -5.348 -10.070 5.455 1.00 21.12 H new ATOM 0 HD22 ASN A 12 -6.150 -8.837 4.476 1.00 21.12 H new ATOM 190 N ARG A 13 -7.007 -6.541 9.992 1.00 0.14 N ATOM 191 CA ARG A 13 -8.125 -6.118 10.827 1.00 40.30 C ATOM 192 C ARG A 13 -9.442 -6.672 10.293 1.00 34.42 C ATOM 193 O ARG A 13 -10.389 -6.887 11.050 1.00 13.42 O ATOM 194 CB ARG A 13 -8.191 -4.591 10.892 1.00 12.30 C ATOM 195 CG ARG A 13 -9.409 -4.004 10.198 1.00 55.10 C ATOM 196 CD ARG A 13 -9.409 -2.485 10.261 1.00 3.53 C ATOM 197 NE ARG A 13 -10.664 -1.916 9.779 1.00 53.14 N ATOM 198 CZ ARG A 13 -11.792 -1.921 10.481 1.00 24.24 C ATOM 199 NH1 ARG A 13 -11.820 -2.462 11.692 1.00 63.25 N ATOM 200 NH2 ARG A 13 -12.894 -1.384 9.974 1.00 44.01 N ATOM 0 H ARG A 13 -6.395 -5.783 9.690 1.00 0.14 H new ATOM 0 HA ARG A 13 -7.966 -6.511 11.831 1.00 40.30 H new ATOM 0 HB2 ARG A 13 -8.194 -4.280 11.937 1.00 12.30 H new ATOM 0 HB3 ARG A 13 -7.290 -4.177 10.438 1.00 12.30 H new ATOM 0 HG2 ARG A 13 -9.426 -4.326 9.157 1.00 55.10 H new ATOM 0 HG3 ARG A 13 -10.316 -4.388 10.665 1.00 55.10 H new ATOM 0 HD2 ARG A 13 -9.237 -2.165 11.289 1.00 3.53 H new ATOM 0 HD3 ARG A 13 -8.583 -2.098 9.664 1.00 3.53 H new ATOM 0 HE ARG A 13 -10.676 -1.491 8.852 1.00 53.14 H new ATOM 0 HH11 ARG A 13 -10.975 -2.875 12.086 1.00 63.25 H new ATOM 0 HH12 ARG A 13 -12.687 -2.465 12.229 1.00 63.25 H new ATOM 0 HH21 ARG A 13 -12.876 -0.966 9.044 1.00 44.01 H new ATOM 0 HH22 ARG A 13 -13.759 -1.389 10.515 1.00 44.01 H new ATOM 214 N ARG A 14 -9.495 -6.902 8.985 1.00 31.12 N ATOM 215 CA ARG A 14 -10.697 -7.430 8.350 1.00 4.10 C ATOM 216 C ARG A 14 -11.115 -8.750 8.991 1.00 61.25 C ATOM 217 O ARG A 14 -12.296 -8.980 9.252 1.00 53.20 O ATOM 218 CB ARG A 14 -10.461 -7.630 6.852 1.00 52.33 C ATOM 219 CG ARG A 14 -10.713 -6.380 6.024 1.00 61.12 C ATOM 220 CD ARG A 14 -9.632 -6.181 4.973 1.00 4.22 C ATOM 221 NE ARG A 14 -9.371 -7.403 4.218 1.00 63.13 N ATOM 222 CZ ARG A 14 -8.441 -7.499 3.274 1.00 71.33 C ATOM 223 NH1 ARG A 14 -7.688 -6.451 2.971 1.00 24.14 N ATOM 224 NH2 ARG A 14 -8.263 -8.646 2.630 1.00 34.12 N ATOM 0 H ARG A 14 -8.720 -6.731 8.344 1.00 31.12 H new ATOM 0 HA ARG A 14 -11.501 -6.707 8.491 1.00 4.10 H new ATOM 0 HB2 ARG A 14 -9.434 -7.959 6.695 1.00 52.33 H new ATOM 0 HB3 ARG A 14 -11.109 -8.430 6.494 1.00 52.33 H new ATOM 0 HG2 ARG A 14 -11.686 -6.454 5.538 1.00 61.12 H new ATOM 0 HG3 ARG A 14 -10.750 -5.510 6.679 1.00 61.12 H new ATOM 0 HD2 ARG A 14 -9.934 -5.389 4.288 1.00 4.22 H new ATOM 0 HD3 ARG A 14 -8.713 -5.850 5.457 1.00 4.22 H new ATOM 0 HE ARG A 14 -9.933 -8.228 4.427 1.00 63.13 H new ATOM 0 HH11 ARG A 14 -7.822 -5.568 3.463 1.00 24.14 H new ATOM 0 HH12 ARG A 14 -6.975 -6.528 2.246 1.00 24.14 H new ATOM 0 HH21 ARG A 14 -8.841 -9.455 2.860 1.00 34.12 H new ATOM 0 HH22 ARG A 14 -7.549 -8.719 1.905 1.00 34.12 H new ATOM 238 N THR A 15 -10.138 -9.617 9.241 1.00 41.52 N ATOM 239 CA THR A 15 -10.404 -10.914 9.849 1.00 71.14 C ATOM 240 C THR A 15 -9.789 -11.006 11.241 1.00 54.35 C ATOM 241 O THR A 15 -9.760 -12.075 11.848 1.00 62.34 O ATOM 242 CB THR A 15 -9.857 -12.064 8.981 1.00 1.45 C ATOM 243 OG1 THR A 15 -9.850 -13.283 9.732 1.00 73.00 O ATOM 244 CG2 THR A 15 -8.449 -11.753 8.497 1.00 41.22 C ATOM 0 H THR A 15 -9.155 -9.443 9.031 1.00 41.52 H new ATOM 0 HA THR A 15 -11.487 -11.010 9.927 1.00 71.14 H new ATOM 0 HB THR A 15 -10.506 -12.176 8.113 1.00 1.45 H new ATOM 0 HG1 THR A 15 -10.294 -13.139 10.594 1.00 73.00 H new ATOM 0 HG21 THR A 15 -8.083 -12.579 7.886 1.00 41.22 H new ATOM 0 HG22 THR A 15 -8.462 -10.840 7.902 1.00 41.22 H new ATOM 0 HG23 THR A 15 -7.791 -11.617 9.355 1.00 41.22 H new ATOM 252 N GLY A 16 -9.299 -9.876 11.742 1.00 54.22 N ATOM 253 CA GLY A 16 -8.692 -9.851 13.060 1.00 52.23 C ATOM 254 C GLY A 16 -7.721 -10.995 13.272 1.00 32.14 C ATOM 255 O GLY A 16 -7.855 -11.765 14.224 1.00 55.02 O ATOM 0 H GLY A 16 -9.312 -8.978 11.259 1.00 54.22 H new ATOM 0 HA2 GLY A 16 -8.169 -8.904 13.198 1.00 52.23 H new ATOM 0 HA3 GLY A 16 -9.474 -9.897 13.818 1.00 52.23 H new ATOM 259 N LYS A 17 -6.740 -11.109 12.384 1.00 71.43 N ATOM 260 CA LYS A 17 -5.742 -12.168 12.477 1.00 20.21 C ATOM 261 C LYS A 17 -4.454 -11.766 11.765 1.00 32.23 C ATOM 262 O LYS A 17 -4.485 -11.064 10.754 1.00 62.51 O ATOM 263 CB LYS A 17 -6.287 -13.465 11.875 1.00 64.32 C ATOM 264 CG LYS A 17 -7.342 -14.139 12.735 1.00 63.23 C ATOM 265 CD LYS A 17 -7.735 -15.496 12.174 1.00 3.23 C ATOM 266 CE LYS A 17 -9.130 -15.902 12.624 1.00 41.31 C ATOM 267 NZ LYS A 17 -9.735 -16.911 11.712 1.00 61.34 N ATOM 0 H LYS A 17 -6.614 -10.480 11.591 1.00 71.43 H new ATOM 0 HA LYS A 17 -5.518 -12.330 13.531 1.00 20.21 H new ATOM 0 HB2 LYS A 17 -6.713 -13.250 10.895 1.00 64.32 H new ATOM 0 HB3 LYS A 17 -5.461 -14.158 11.719 1.00 64.32 H new ATOM 0 HG2 LYS A 17 -6.963 -14.260 13.750 1.00 63.23 H new ATOM 0 HG3 LYS A 17 -8.224 -13.501 12.798 1.00 63.23 H new ATOM 0 HD2 LYS A 17 -7.697 -15.466 11.085 1.00 3.23 H new ATOM 0 HD3 LYS A 17 -7.014 -16.247 12.497 1.00 3.23 H new ATOM 0 HE2 LYS A 17 -9.082 -16.308 13.634 1.00 41.31 H new ATOM 0 HE3 LYS A 17 -9.769 -15.020 12.665 1.00 41.31 H new ATOM 0 HZ1 LYS A 17 -10.685 -17.162 12.053 1.00 61.34 H new ATOM 0 HZ2 LYS A 17 -9.805 -16.515 10.753 1.00 61.34 H new ATOM 0 HZ3 LYS A 17 -9.139 -17.763 11.692 1.00 61.34 H new ATOM 281 N CYS A 18 -3.323 -12.216 12.299 1.00 74.22 N ATOM 282 CA CYS A 18 -2.025 -11.905 11.715 1.00 44.35 C ATOM 283 C CYS A 18 -1.550 -13.038 10.809 1.00 4.52 C ATOM 284 O CYS A 18 -1.646 -14.211 11.166 1.00 64.41 O ATOM 285 CB CYS A 18 -0.994 -11.651 12.816 1.00 22.44 C ATOM 286 SG CYS A 18 -0.471 -9.912 12.960 1.00 34.23 S ATOM 0 H CYS A 18 -3.280 -12.798 13.136 1.00 74.22 H new ATOM 0 HA CYS A 18 -2.133 -11.003 11.113 1.00 44.35 H new ATOM 0 HB2 CYS A 18 -1.410 -11.974 13.770 1.00 22.44 H new ATOM 0 HB3 CYS A 18 -0.116 -12.269 12.626 1.00 22.44 H new ATOM 291 N GLN A 19 -1.037 -12.676 9.637 1.00 14.13 N ATOM 292 CA GLN A 19 -0.548 -13.662 8.681 1.00 0.11 C ATOM 293 C GLN A 19 0.710 -13.162 7.979 1.00 41.50 C ATOM 294 O GLN A 19 1.207 -12.075 8.275 1.00 40.34 O ATOM 295 CB GLN A 19 -1.630 -13.982 7.648 1.00 63.20 C ATOM 296 CG GLN A 19 -2.799 -13.012 7.671 1.00 15.41 C ATOM 297 CD GLN A 19 -3.855 -13.394 8.690 1.00 70.02 C ATOM 298 OE1 GLN A 19 -3.648 -14.290 9.509 1.00 72.24 O ATOM 299 NE2 GLN A 19 -4.995 -12.715 8.645 1.00 51.32 N ATOM 0 H GLN A 19 -0.949 -11.708 9.327 1.00 14.13 H new ATOM 0 HA GLN A 19 -0.299 -14.571 9.229 1.00 0.11 H new ATOM 0 HB2 GLN A 19 -1.184 -13.977 6.653 1.00 63.20 H new ATOM 0 HB3 GLN A 19 -2.002 -14.991 7.825 1.00 63.20 H new ATOM 0 HG2 GLN A 19 -2.431 -12.010 7.893 1.00 15.41 H new ATOM 0 HG3 GLN A 19 -3.253 -12.972 6.681 1.00 15.41 H new ATOM 0 HE21 GLN A 19 -5.124 -11.980 7.949 1.00 51.32 H new ATOM 0 HE22 GLN A 19 -5.742 -12.928 9.306 1.00 51.32 H new ATOM 308 N ARG A 20 1.220 -13.962 7.049 1.00 44.44 N ATOM 309 CA ARG A 20 2.422 -13.600 6.306 1.00 73.55 C ATOM 310 C ARG A 20 2.096 -13.346 4.837 1.00 65.45 C ATOM 311 O ARG A 20 1.537 -14.206 4.157 1.00 65.53 O ATOM 312 CB ARG A 20 3.471 -14.707 6.423 1.00 64.15 C ATOM 313 CG ARG A 20 3.786 -15.099 7.857 1.00 44.40 C ATOM 314 CD ARG A 20 3.539 -16.580 8.097 1.00 3.33 C ATOM 315 NE ARG A 20 4.241 -17.416 7.127 1.00 75.11 N ATOM 316 CZ ARG A 20 5.549 -17.644 7.163 1.00 73.23 C ATOM 317 NH1 ARG A 20 6.294 -17.102 8.116 1.00 53.42 N ATOM 318 NH2 ARG A 20 6.114 -18.417 6.244 1.00 0.01 N ATOM 0 H ARG A 20 0.820 -14.865 6.792 1.00 44.44 H new ATOM 0 HA ARG A 20 2.823 -12.682 6.735 1.00 73.55 H new ATOM 0 HB2 ARG A 20 3.120 -15.587 5.884 1.00 64.15 H new ATOM 0 HB3 ARG A 20 4.389 -14.379 5.935 1.00 64.15 H new ATOM 0 HG2 ARG A 20 4.826 -14.862 8.080 1.00 44.40 H new ATOM 0 HG3 ARG A 20 3.172 -14.511 8.539 1.00 44.40 H new ATOM 0 HD2 ARG A 20 3.863 -16.843 9.104 1.00 3.33 H new ATOM 0 HD3 ARG A 20 2.469 -16.783 8.043 1.00 3.33 H new ATOM 0 HE ARG A 20 3.697 -17.849 6.381 1.00 75.11 H new ATOM 0 HH11 ARG A 20 5.863 -16.508 8.824 1.00 53.42 H new ATOM 0 HH12 ARG A 20 7.298 -17.279 8.141 1.00 53.42 H new ATOM 0 HH21 ARG A 20 5.544 -18.836 5.510 1.00 0.01 H new ATOM 0 HH22 ARG A 20 7.119 -18.592 6.272 1.00 0.01 H new ATOM 332 N MET A 21 2.450 -12.159 4.354 1.00 21.53 N ATOM 333 CA MET A 21 2.196 -11.793 2.966 1.00 43.22 C ATOM 334 C MET A 21 3.505 -11.632 2.198 1.00 14.01 C ATOM 335 O MET A 21 3.544 -11.792 0.978 1.00 52.35 O ATOM 336 CB MET A 21 1.389 -10.495 2.898 1.00 31.02 C ATOM 337 CG MET A 21 1.885 -9.420 3.852 1.00 61.23 C ATOM 338 SD MET A 21 0.869 -7.931 3.809 1.00 63.10 S ATOM 339 CE MET A 21 1.993 -6.777 3.025 1.00 31.23 C ATOM 0 H MET A 21 2.913 -11.435 4.903 1.00 21.53 H new ATOM 0 HA MET A 21 1.620 -12.595 2.504 1.00 43.22 H new ATOM 0 HB2 MET A 21 1.423 -10.109 1.879 1.00 31.02 H new ATOM 0 HB3 MET A 21 0.345 -10.714 3.121 1.00 31.02 H new ATOM 0 HG2 MET A 21 1.897 -9.818 4.867 1.00 61.23 H new ATOM 0 HG3 MET A 21 2.913 -9.161 3.599 1.00 61.23 H new ATOM 0 HE1 MET A 21 1.508 -5.806 2.927 1.00 31.23 H new ATOM 0 HE2 MET A 21 2.892 -6.674 3.633 1.00 31.23 H new ATOM 0 HE3 MET A 21 2.264 -7.148 2.037 1.00 31.23 H new