USER MOD reduce.3.24.130724 H: found=0, std=0, add=153, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 150 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 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 MET CE :methyl -144:sc= -0.536 (180deg=-2.46!) USER MOD ----------------------------------------------------------------- ATOM 80 N ARG A 6 11.502 -2.316 -5.134 1.00 0.00 N ATOM 81 CA ARG A 6 10.055 -2.305 -5.253 1.00 0.00 C ATOM 82 C ARG A 6 9.412 -2.050 -3.889 1.00 0.00 C ATOM 83 O ARG A 6 8.220 -2.292 -3.705 1.00 0.00 O ATOM 84 CB ARG A 6 9.538 -3.632 -5.813 1.00 0.00 C ATOM 85 CG ARG A 6 8.948 -3.444 -7.212 1.00 0.00 C ATOM 86 CD ARG A 6 8.504 -4.783 -7.804 1.00 0.00 C ATOM 87 NE ARG A 6 9.083 -4.958 -9.154 1.00 0.00 N ATOM 88 CZ ARG A 6 8.958 -6.082 -9.892 1.00 0.00 C ATOM 89 NH1 ARG A 6 8.275 -7.143 -9.414 1.00 0.00 N ATOM 90 NH2 ARG A 6 9.516 -6.128 -11.087 1.00 0.00 N ATOM 0 HA ARG A 6 9.785 -1.504 -5.941 1.00 0.00 H new ATOM 0 HB2 ARG A 6 10.352 -4.356 -5.852 1.00 0.00 H new ATOM 0 HB3 ARG A 6 8.779 -4.041 -5.146 1.00 0.00 H new ATOM 0 HG2 ARG A 6 8.098 -2.764 -7.164 1.00 0.00 H new ATOM 0 HG3 ARG A 6 9.689 -2.982 -7.864 1.00 0.00 H new ATOM 0 HD2 ARG A 6 8.821 -5.599 -7.155 1.00 0.00 H new ATOM 0 HD3 ARG A 6 7.416 -4.823 -7.858 1.00 0.00 H new ATOM 0 HE ARG A 6 9.610 -4.181 -9.552 1.00 0.00 H new ATOM 0 HH11 ARG A 6 7.848 -7.100 -8.489 1.00 0.00 H new ATOM 0 HH12 ARG A 6 8.185 -7.988 -9.978 1.00 0.00 H new ATOM 0 HH21 ARG A 6 10.032 -5.322 -11.440 1.00 0.00 H new ATOM 0 HH22 ARG A 6 9.431 -6.969 -11.657 1.00 0.00 H new ATOM 103 N LEU A 7 10.228 -1.563 -2.966 1.00 0.00 N ATOM 104 CA LEU A 7 9.754 -1.273 -1.624 1.00 0.00 C ATOM 105 C LEU A 7 8.849 -0.040 -1.664 1.00 0.00 C ATOM 106 O LEU A 7 7.745 -0.058 -1.121 1.00 0.00 O ATOM 107 CB LEU A 7 10.932 -1.140 -0.657 1.00 0.00 C ATOM 108 CG LEU A 7 10.797 -1.888 0.672 1.00 0.00 C ATOM 109 CD1 LEU A 7 11.257 -3.340 0.533 1.00 0.00 C ATOM 110 CD2 LEU A 7 11.540 -1.155 1.791 1.00 0.00 C ATOM 0 H LEU A 7 11.216 -1.362 -3.122 1.00 0.00 H new ATOM 0 HA LEU A 7 9.152 -2.099 -1.245 1.00 0.00 H new ATOM 0 HB2 LEU A 7 11.832 -1.494 -1.161 1.00 0.00 H new ATOM 0 HB3 LEU A 7 11.082 -0.082 -0.442 1.00 0.00 H new ATOM 0 HG LEU A 7 9.742 -1.910 0.947 1.00 0.00 H new ATOM 0 HD11 LEU A 7 11.151 -3.849 1.491 1.00 0.00 H new ATOM 0 HD12 LEU A 7 10.646 -3.845 -0.216 1.00 0.00 H new ATOM 0 HD13 LEU A 7 12.302 -3.363 0.224 1.00 0.00 H new ATOM 0 HD21 LEU A 7 11.428 -1.707 2.724 1.00 0.00 H new ATOM 0 HD22 LEU A 7 12.598 -1.081 1.538 1.00 0.00 H new ATOM 0 HD23 LEU A 7 11.124 -0.154 1.909 1.00 0.00 H new ATOM 122 N VAL A 8 9.350 1.002 -2.311 1.00 0.00 N ATOM 123 CA VAL A 8 8.600 2.241 -2.429 1.00 0.00 C ATOM 124 C VAL A 8 7.227 1.945 -3.035 1.00 0.00 C ATOM 125 O VAL A 8 6.243 2.605 -2.704 1.00 0.00 O ATOM 126 CB VAL A 8 9.402 3.264 -3.235 1.00 0.00 C ATOM 127 CG1 VAL A 8 8.607 4.556 -3.428 1.00 0.00 C ATOM 128 CG2 VAL A 8 10.754 3.545 -2.574 1.00 0.00 C ATOM 0 H VAL A 8 10.266 1.014 -2.759 1.00 0.00 H new ATOM 0 HA VAL A 8 8.433 2.682 -1.446 1.00 0.00 H new ATOM 0 HB VAL A 8 9.593 2.838 -4.220 1.00 0.00 H new ATOM 0 HG11 VAL A 8 9.201 5.266 -4.004 1.00 0.00 H new ATOM 0 HG12 VAL A 8 7.682 4.338 -3.963 1.00 0.00 H new ATOM 0 HG13 VAL A 8 8.370 4.986 -2.455 1.00 0.00 H new ATOM 0 HG21 VAL A 8 11.304 4.275 -3.167 1.00 0.00 H new ATOM 0 HG22 VAL A 8 10.593 3.939 -1.571 1.00 0.00 H new ATOM 0 HG23 VAL A 8 11.328 2.621 -2.513 1.00 0.00 H new ATOM 138 N LEU A 9 7.205 0.955 -3.914 1.00 0.00 N ATOM 139 CA LEU A 9 5.969 0.564 -4.570 1.00 0.00 C ATOM 140 C LEU A 9 5.067 -0.155 -3.564 1.00 0.00 C ATOM 141 O LEU A 9 3.847 -0.168 -3.716 1.00 0.00 O ATOM 142 CB LEU A 9 6.264 -0.258 -5.827 1.00 0.00 C ATOM 143 CG LEU A 9 6.241 0.509 -7.150 1.00 0.00 C ATOM 144 CD1 LEU A 9 6.744 -0.366 -8.300 1.00 0.00 C ATOM 145 CD2 LEU A 9 4.849 1.079 -7.429 1.00 0.00 C ATOM 0 H LEU A 9 8.024 0.411 -4.188 1.00 0.00 H new ATOM 0 HA LEU A 9 5.427 1.445 -4.913 1.00 0.00 H new ATOM 0 HB2 LEU A 9 7.245 -0.719 -5.714 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.537 -1.068 -5.887 1.00 0.00 H new ATOM 0 HG LEU A 9 6.924 1.354 -7.067 1.00 0.00 H new ATOM 0 HD11 LEU A 9 6.717 0.203 -9.229 1.00 0.00 H new ATOM 0 HD12 LEU A 9 7.767 -0.681 -8.097 1.00 0.00 H new ATOM 0 HD13 LEU A 9 6.106 -1.245 -8.395 1.00 0.00 H new ATOM 0 HD21 LEU A 9 4.860 1.620 -8.375 1.00 0.00 H new ATOM 0 HD22 LEU A 9 4.127 0.265 -7.485 1.00 0.00 H new ATOM 0 HD23 LEU A 9 4.567 1.760 -6.626 1.00 0.00 H new ATOM 157 N PHE A 10 5.704 -0.737 -2.558 1.00 0.00 N ATOM 158 CA PHE A 10 4.975 -1.456 -1.527 1.00 0.00 C ATOM 159 C PHE A 10 4.456 -0.498 -0.452 1.00 0.00 C ATOM 160 O PHE A 10 3.513 -0.821 0.270 1.00 0.00 O ATOM 161 CB PHE A 10 5.958 -2.438 -0.887 1.00 0.00 C ATOM 162 CG PHE A 10 5.760 -3.890 -1.326 1.00 0.00 C ATOM 163 CD1 PHE A 10 6.061 -4.263 -2.599 1.00 0.00 C ATOM 164 CD2 PHE A 10 5.284 -4.809 -0.442 1.00 0.00 C ATOM 165 CE1 PHE A 10 5.878 -5.611 -3.005 1.00 0.00 C ATOM 166 CE2 PHE A 10 5.102 -6.157 -0.849 1.00 0.00 C ATOM 167 CZ PHE A 10 5.402 -6.530 -2.123 1.00 0.00 C ATOM 0 H PHE A 10 6.717 -0.725 -2.435 1.00 0.00 H new ATOM 0 HA PHE A 10 4.117 -1.966 -1.965 1.00 0.00 H new ATOM 0 HB2 PHE A 10 6.975 -2.130 -1.132 1.00 0.00 H new ATOM 0 HB3 PHE A 10 5.860 -2.380 0.197 1.00 0.00 H new ATOM 0 HD1 PHE A 10 6.439 -3.534 -3.301 1.00 0.00 H new ATOM 0 HD2 PHE A 10 5.045 -4.513 0.569 1.00 0.00 H new ATOM 0 HE1 PHE A 10 6.117 -5.907 -4.016 1.00 0.00 H new ATOM 0 HE2 PHE A 10 4.725 -6.887 -0.147 1.00 0.00 H new ATOM 0 HZ PHE A 10 5.262 -7.555 -2.433 1.00 0.00 H new ATOM 177 N VAL A 11 5.095 0.661 -0.379 1.00 0.00 N ATOM 178 CA VAL A 11 4.711 1.667 0.595 1.00 0.00 C ATOM 179 C VAL A 11 3.461 2.399 0.100 1.00 0.00 C ATOM 180 O VAL A 11 2.649 2.859 0.902 1.00 0.00 O ATOM 181 CB VAL A 11 5.886 2.609 0.867 1.00 0.00 C ATOM 182 CG1 VAL A 11 5.506 3.679 1.892 1.00 0.00 C ATOM 183 CG2 VAL A 11 7.121 1.827 1.321 1.00 0.00 C ATOM 0 H VAL A 11 5.876 0.925 -0.979 1.00 0.00 H new ATOM 0 HA VAL A 11 4.459 1.200 1.547 1.00 0.00 H new ATOM 0 HB VAL A 11 6.134 3.114 -0.067 1.00 0.00 H new ATOM 0 HG11 VAL A 11 6.359 4.335 2.067 1.00 0.00 H new ATOM 0 HG12 VAL A 11 4.669 4.265 1.513 1.00 0.00 H new ATOM 0 HG13 VAL A 11 5.219 3.200 2.828 1.00 0.00 H new ATOM 0 HG21 VAL A 11 7.942 2.519 1.508 1.00 0.00 H new ATOM 0 HG22 VAL A 11 6.890 1.282 2.237 1.00 0.00 H new ATOM 0 HG23 VAL A 11 7.411 1.122 0.542 1.00 0.00 H new ATOM 193 N LYS A 12 3.347 2.484 -1.217 1.00 0.00 N ATOM 194 CA LYS A 12 2.210 3.151 -1.828 1.00 0.00 C ATOM 195 C LYS A 12 1.038 2.172 -1.921 1.00 0.00 C ATOM 196 O LYS A 12 -0.034 2.526 -2.408 1.00 0.00 O ATOM 197 CB LYS A 12 2.608 3.764 -3.172 1.00 0.00 C ATOM 198 CG LYS A 12 2.440 5.285 -3.152 1.00 0.00 C ATOM 199 CD LYS A 12 3.588 5.953 -2.394 1.00 0.00 C ATOM 200 CE LYS A 12 3.731 7.422 -2.799 1.00 0.00 C ATOM 201 NZ LYS A 12 3.180 8.305 -1.746 1.00 0.00 N ATOM 0 H LYS A 12 4.023 2.102 -1.878 1.00 0.00 H new ATOM 0 HA LYS A 12 1.880 3.985 -1.209 1.00 0.00 H new ATOM 0 HB2 LYS A 12 3.644 3.512 -3.398 1.00 0.00 H new ATOM 0 HB3 LYS A 12 1.995 3.337 -3.966 1.00 0.00 H new ATOM 0 HG2 LYS A 12 2.405 5.664 -4.173 1.00 0.00 H new ATOM 0 HG3 LYS A 12 1.491 5.544 -2.683 1.00 0.00 H new ATOM 0 HD2 LYS A 12 3.409 5.884 -1.321 1.00 0.00 H new ATOM 0 HD3 LYS A 12 4.519 5.424 -2.597 1.00 0.00 H new ATOM 0 HE2 LYS A 12 4.782 7.659 -2.967 1.00 0.00 H new ATOM 0 HE3 LYS A 12 3.210 7.599 -3.740 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 3.285 9.298 -2.036 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 2.172 8.090 -1.605 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 3.695 8.148 -0.856 1.00 0.00 H new ATOM 215 N ARG A 13 1.283 0.959 -1.445 1.00 0.00 N ATOM 216 CA ARG A 13 0.261 -0.074 -1.468 1.00 0.00 C ATOM 217 C ARG A 13 -0.508 -0.090 -0.146 1.00 0.00 C ATOM 218 O ARG A 13 -1.737 -0.093 -0.138 1.00 0.00 O ATOM 219 CB ARG A 13 0.878 -1.453 -1.708 1.00 0.00 C ATOM 220 CG ARG A 13 0.540 -1.968 -3.109 1.00 0.00 C ATOM 221 CD ARG A 13 1.648 -1.620 -4.105 1.00 0.00 C ATOM 222 NE ARG A 13 1.353 -2.224 -5.423 1.00 0.00 N ATOM 223 CZ ARG A 13 2.292 -2.531 -6.343 1.00 0.00 C ATOM 224 NH1 ARG A 13 3.597 -2.289 -6.095 1.00 0.00 N ATOM 225 NH2 ARG A 13 1.916 -3.068 -7.488 1.00 0.00 N ATOM 0 H ARG A 13 2.174 0.669 -1.042 1.00 0.00 H new ATOM 0 HA ARG A 13 -0.422 0.154 -2.286 1.00 0.00 H new ATOM 0 HB2 ARG A 13 1.960 -1.397 -1.588 1.00 0.00 H new ATOM 0 HB3 ARG A 13 0.510 -2.155 -0.960 1.00 0.00 H new ATOM 0 HG2 ARG A 13 0.400 -3.049 -3.079 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -0.403 -1.534 -3.442 1.00 0.00 H new ATOM 0 HD2 ARG A 13 1.733 -0.538 -4.203 1.00 0.00 H new ATOM 0 HD3 ARG A 13 2.607 -1.983 -3.736 1.00 0.00 H new ATOM 0 HE ARG A 13 0.378 -2.421 -5.651 1.00 0.00 H new ATOM 0 HH11 ARG A 13 3.879 -1.872 -5.208 1.00 0.00 H new ATOM 0 HH12 ARG A 13 4.301 -2.524 -6.795 1.00 0.00 H new ATOM 0 HH21 ARG A 13 0.928 -3.246 -7.668 1.00 0.00 H new ATOM 0 HH22 ARG A 13 2.614 -3.306 -8.193 1.00 0.00 H new ATOM 238 N TYR A 14 0.250 -0.100 0.942 1.00 0.00 N ATOM 239 CA TYR A 14 -0.345 -0.116 2.267 1.00 0.00 C ATOM 240 C TYR A 14 -1.166 1.151 2.516 1.00 0.00 C ATOM 241 O TYR A 14 -2.153 1.122 3.250 1.00 0.00 O ATOM 242 CB TYR A 14 0.824 -0.154 3.254 1.00 0.00 C ATOM 243 CG TYR A 14 1.150 1.202 3.884 1.00 0.00 C ATOM 244 CD1 TYR A 14 0.264 1.783 4.769 1.00 0.00 C ATOM 245 CD2 TYR A 14 2.331 1.844 3.568 1.00 0.00 C ATOM 246 CE1 TYR A 14 0.571 3.058 5.362 1.00 0.00 C ATOM 247 CE2 TYR A 14 2.636 3.120 4.161 1.00 0.00 C ATOM 248 CZ TYR A 14 1.742 3.664 5.029 1.00 0.00 C ATOM 249 OH TYR A 14 2.031 4.869 5.590 1.00 0.00 O ATOM 0 H TYR A 14 1.270 -0.097 0.932 1.00 0.00 H new ATOM 0 HA TYR A 14 -1.013 -0.970 2.377 1.00 0.00 H new ATOM 0 HB2 TYR A 14 0.594 -0.866 4.047 1.00 0.00 H new ATOM 0 HB3 TYR A 14 1.709 -0.526 2.739 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -0.660 1.281 5.016 1.00 0.00 H new ATOM 0 HD2 TYR A 14 3.025 1.389 2.877 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -0.113 3.523 6.056 1.00 0.00 H new ATOM 0 HE2 TYR A 14 3.555 3.634 3.922 1.00 0.00 H new ATOM 0 HH TYR A 14 2.899 5.183 5.262 1.00 0.00 H new ATOM 259 N VAL A 15 -0.727 2.233 1.890 1.00 0.00 N ATOM 260 CA VAL A 15 -1.409 3.508 2.034 1.00 0.00 C ATOM 261 C VAL A 15 -2.758 3.445 1.314 1.00 0.00 C ATOM 262 O VAL A 15 -3.797 3.728 1.908 1.00 0.00 O ATOM 263 CB VAL A 15 -0.514 4.641 1.527 1.00 0.00 C ATOM 264 CG1 VAL A 15 0.801 4.692 2.308 1.00 0.00 C ATOM 265 CG2 VAL A 15 -0.254 4.504 0.026 1.00 0.00 C ATOM 0 H VAL A 15 0.092 2.253 1.282 1.00 0.00 H new ATOM 0 HA VAL A 15 -1.611 3.716 3.085 1.00 0.00 H new ATOM 0 HB VAL A 15 -1.039 5.582 1.692 1.00 0.00 H new ATOM 0 HG11 VAL A 15 1.419 5.506 1.928 1.00 0.00 H new ATOM 0 HG12 VAL A 15 0.591 4.859 3.364 1.00 0.00 H new ATOM 0 HG13 VAL A 15 1.332 3.747 2.189 1.00 0.00 H new ATOM 0 HG21 VAL A 15 0.384 5.322 -0.309 1.00 0.00 H new ATOM 0 HG22 VAL A 15 0.240 3.553 -0.172 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -1.201 4.540 -0.512 1.00 0.00 H new ATOM 275 N ARG A 16 -2.697 3.071 0.044 1.00 0.00 N ATOM 276 CA ARG A 16 -3.900 2.966 -0.764 1.00 0.00 C ATOM 277 C ARG A 16 -4.824 1.883 -0.202 1.00 0.00 C ATOM 278 O ARG A 16 -6.026 1.892 -0.463 1.00 0.00 O ATOM 279 CB ARG A 16 -3.560 2.633 -2.218 1.00 0.00 C ATOM 280 CG ARG A 16 -4.447 3.425 -3.182 1.00 0.00 C ATOM 281 CD ARG A 16 -3.893 4.835 -3.404 1.00 0.00 C ATOM 282 NE ARG A 16 -4.800 5.836 -2.799 1.00 0.00 N ATOM 283 CZ ARG A 16 -5.875 6.360 -3.425 1.00 0.00 C ATOM 284 NH1 ARG A 16 -6.186 5.982 -4.684 1.00 0.00 N ATOM 285 NH2 ARG A 16 -6.615 7.248 -2.790 1.00 0.00 N ATOM 0 H ARG A 16 -1.833 2.837 -0.445 1.00 0.00 H new ATOM 0 HA ARG A 16 -4.405 3.931 -0.733 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -2.512 2.861 -2.412 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -3.691 1.565 -2.391 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -4.512 2.901 -4.136 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -5.459 3.487 -2.783 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -2.900 4.918 -2.963 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -3.785 5.028 -4.471 1.00 0.00 H new ATOM 0 HE ARG A 16 -4.600 6.150 -1.849 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -5.607 5.296 -5.168 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -7.000 6.382 -5.150 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -6.372 7.529 -1.840 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -7.431 7.654 -3.249 1.00 0.00 H new ATOM 298 N LYS A 17 -4.227 0.976 0.558 1.00 0.00 N ATOM 299 CA LYS A 17 -4.981 -0.111 1.157 1.00 0.00 C ATOM 300 C LYS A 17 -5.628 0.379 2.455 1.00 0.00 C ATOM 301 O LYS A 17 -6.581 -0.227 2.945 1.00 0.00 O ATOM 302 CB LYS A 17 -4.092 -1.342 1.341 1.00 0.00 C ATOM 303 CG LYS A 17 -3.950 -2.116 0.029 1.00 0.00 C ATOM 304 CD LYS A 17 -5.275 -2.772 -0.365 1.00 0.00 C ATOM 305 CE LYS A 17 -5.223 -4.286 -0.151 1.00 0.00 C ATOM 306 NZ LYS A 17 -6.567 -4.881 -0.325 1.00 0.00 N ATOM 0 H LYS A 17 -3.230 0.972 0.772 1.00 0.00 H new ATOM 0 HA LYS A 17 -5.788 -0.425 0.495 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -3.108 -1.035 1.695 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -4.517 -1.991 2.106 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -3.624 -1.441 -0.763 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -3.179 -2.879 0.134 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -6.086 -2.345 0.226 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -5.495 -2.556 -1.411 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -4.526 -4.735 -0.858 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -4.849 -4.505 0.849 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -6.513 -5.909 -0.176 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -7.223 -4.465 0.366 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -6.910 -4.688 -1.288 1.00 0.00 H new ATOM 320 N MET A 18 -5.087 1.470 2.974 1.00 0.00 N ATOM 321 CA MET A 18 -5.600 2.048 4.205 1.00 0.00 C ATOM 322 C MET A 18 -6.882 2.843 3.944 1.00 0.00 C ATOM 323 O MET A 18 -7.873 2.678 4.653 1.00 0.00 O ATOM 324 CB MET A 18 -4.542 2.969 4.816 1.00 0.00 C ATOM 325 CG MET A 18 -4.872 3.289 6.275 1.00 0.00 C ATOM 326 SD MET A 18 -3.609 4.342 6.970 1.00 0.00 S ATOM 327 CE MET A 18 -4.597 5.762 7.408 1.00 0.00 C ATOM 0 H MET A 18 -4.298 1.970 2.565 1.00 0.00 H new ATOM 0 HA MET A 18 -5.832 1.238 4.897 1.00 0.00 H new ATOM 0 HB2 MET A 18 -3.563 2.494 4.756 1.00 0.00 H new ATOM 0 HB3 MET A 18 -4.483 3.893 4.241 1.00 0.00 H new ATOM 0 HG2 MET A 18 -5.842 3.781 6.337 1.00 0.00 H new ATOM 0 HG3 MET A 18 -4.945 2.366 6.851 1.00 0.00 H new ATOM 0 HE1 MET A 18 -4.019 6.672 7.244 1.00 0.00 H new ATOM 0 HE2 MET A 18 -5.494 5.786 6.789 1.00 0.00 H new ATOM 0 HE3 MET A 18 -4.882 5.697 8.458 1.00 0.00 H new ATOM 337 N ARG A 19 -6.819 3.688 2.927 1.00 0.00 N ATOM 338 CA ARG A 19 -7.962 4.510 2.564 1.00 0.00 C ATOM 339 C ARG A 19 -8.815 3.797 1.514 1.00 0.00 C ATOM 340 O ARG A 19 -8.705 4.081 0.322 1.00 0.00 O ATOM 341 CB ARG A 19 -7.513 5.865 2.013 1.00 0.00 C ATOM 342 CG ARG A 19 -7.036 6.784 3.140 1.00 0.00 C ATOM 343 CD ARG A 19 -5.508 6.809 3.216 1.00 0.00 C ATOM 344 NE ARG A 19 -5.075 7.503 4.450 1.00 0.00 N ATOM 345 CZ ARG A 19 -5.136 8.839 4.628 1.00 0.00 C ATOM 346 NH1 ARG A 19 -5.616 9.639 3.652 1.00 0.00 N ATOM 347 NH2 ARG A 19 -4.722 9.352 5.771 1.00 0.00 N ATOM 0 H ARG A 19 -5.994 3.822 2.342 1.00 0.00 H new ATOM 0 HA ARG A 19 -8.552 4.675 3.465 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -6.709 5.720 1.292 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -8.338 6.336 1.479 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -7.412 7.794 2.975 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -7.446 6.443 4.091 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -5.118 5.791 3.205 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -5.100 7.316 2.341 1.00 0.00 H new ATOM 0 HE ARG A 19 -4.707 6.935 5.214 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -5.936 9.234 2.772 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -5.659 10.648 3.795 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -4.363 8.741 6.504 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -4.761 10.360 5.922 1.00 0.00 H new