USER MOD reduce.3.24.130724 H: found=0, std=0, add=153, rem=0, adj=1 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 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 80 N ARG A 6 10.818 -2.624 -4.969 1.00 0.00 N ATOM 81 CA ARG A 6 9.392 -2.890 -4.882 1.00 0.00 C ATOM 82 C ARG A 6 8.832 -2.353 -3.563 1.00 0.00 C ATOM 83 O ARG A 6 7.632 -2.108 -3.448 1.00 0.00 O ATOM 84 CB ARG A 6 9.105 -4.391 -4.977 1.00 0.00 C ATOM 85 CG ARG A 6 9.825 -5.157 -3.867 1.00 0.00 C ATOM 86 CD ARG A 6 8.909 -6.215 -3.248 1.00 0.00 C ATOM 87 NE ARG A 6 9.264 -7.557 -3.764 1.00 0.00 N ATOM 88 CZ ARG A 6 8.825 -8.056 -4.938 1.00 0.00 C ATOM 89 NH1 ARG A 6 8.010 -7.328 -5.731 1.00 0.00 N ATOM 90 NH2 ARG A 6 9.206 -9.268 -5.301 1.00 0.00 N ATOM 0 HA ARG A 6 8.908 -2.385 -5.718 1.00 0.00 H new ATOM 0 HB2 ARG A 6 8.031 -4.565 -4.906 1.00 0.00 H new ATOM 0 HB3 ARG A 6 9.425 -4.765 -5.949 1.00 0.00 H new ATOM 0 HG2 ARG A 6 10.718 -5.635 -4.270 1.00 0.00 H new ATOM 0 HG3 ARG A 6 10.156 -4.461 -3.096 1.00 0.00 H new ATOM 0 HD2 ARG A 6 9.002 -6.198 -2.162 1.00 0.00 H new ATOM 0 HD3 ARG A 6 7.869 -5.990 -3.483 1.00 0.00 H new ATOM 0 HE ARG A 6 9.879 -8.140 -3.196 1.00 0.00 H new ATOM 0 HH11 ARG A 6 7.721 -6.393 -5.444 1.00 0.00 H new ATOM 0 HH12 ARG A 6 7.683 -7.713 -6.617 1.00 0.00 H new ATOM 0 HH21 ARG A 6 9.823 -9.811 -4.697 1.00 0.00 H new ATOM 0 HH22 ARG A 6 8.883 -9.661 -6.185 1.00 0.00 H new ATOM 103 N LEU A 7 9.727 -2.187 -2.601 1.00 0.00 N ATOM 104 CA LEU A 7 9.339 -1.683 -1.295 1.00 0.00 C ATOM 105 C LEU A 7 8.593 -0.358 -1.465 1.00 0.00 C ATOM 106 O LEU A 7 7.453 -0.222 -1.024 1.00 0.00 O ATOM 107 CB LEU A 7 10.555 -1.590 -0.371 1.00 0.00 C ATOM 108 CG LEU A 7 10.630 -2.632 0.746 1.00 0.00 C ATOM 109 CD1 LEU A 7 9.477 -2.458 1.736 1.00 0.00 C ATOM 110 CD2 LEU A 7 10.683 -4.049 0.172 1.00 0.00 C ATOM 0 H LEU A 7 10.721 -2.393 -2.700 1.00 0.00 H new ATOM 0 HA LEU A 7 8.652 -2.376 -0.809 1.00 0.00 H new ATOM 0 HB2 LEU A 7 11.456 -1.673 -0.979 1.00 0.00 H new ATOM 0 HB3 LEU A 7 10.567 -0.599 0.082 1.00 0.00 H new ATOM 0 HG LEU A 7 11.556 -2.474 1.299 1.00 0.00 H new ATOM 0 HD11 LEU A 7 9.554 -3.211 2.520 1.00 0.00 H new ATOM 0 HD12 LEU A 7 9.527 -1.464 2.181 1.00 0.00 H new ATOM 0 HD13 LEU A 7 8.528 -2.574 1.213 1.00 0.00 H new ATOM 0 HD21 LEU A 7 10.736 -4.770 0.988 1.00 0.00 H new ATOM 0 HD22 LEU A 7 9.787 -4.236 -0.420 1.00 0.00 H new ATOM 0 HD23 LEU A 7 11.564 -4.152 -0.461 1.00 0.00 H new ATOM 122 N VAL A 8 9.267 0.585 -2.107 1.00 0.00 N ATOM 123 CA VAL A 8 8.682 1.894 -2.341 1.00 0.00 C ATOM 124 C VAL A 8 7.282 1.725 -2.933 1.00 0.00 C ATOM 125 O VAL A 8 6.359 2.453 -2.571 1.00 0.00 O ATOM 126 CB VAL A 8 9.608 2.730 -3.227 1.00 0.00 C ATOM 127 CG1 VAL A 8 10.684 3.428 -2.393 1.00 0.00 C ATOM 128 CG2 VAL A 8 10.239 1.870 -4.325 1.00 0.00 C ATOM 0 H VAL A 8 10.212 0.468 -2.472 1.00 0.00 H new ATOM 0 HA VAL A 8 8.574 2.437 -1.402 1.00 0.00 H new ATOM 0 HB VAL A 8 9.005 3.500 -3.708 1.00 0.00 H new ATOM 0 HG11 VAL A 8 11.328 4.015 -3.048 1.00 0.00 H new ATOM 0 HG12 VAL A 8 10.210 4.086 -1.665 1.00 0.00 H new ATOM 0 HG13 VAL A 8 11.282 2.681 -1.871 1.00 0.00 H new ATOM 0 HG21 VAL A 8 10.893 2.488 -4.941 1.00 0.00 H new ATOM 0 HG22 VAL A 8 10.821 1.068 -3.870 1.00 0.00 H new ATOM 0 HG23 VAL A 8 9.454 1.441 -4.947 1.00 0.00 H new ATOM 138 N LEU A 9 7.167 0.759 -3.834 1.00 0.00 N ATOM 139 CA LEU A 9 5.895 0.485 -4.479 1.00 0.00 C ATOM 140 C LEU A 9 4.942 -0.155 -3.467 1.00 0.00 C ATOM 141 O LEU A 9 3.725 -0.021 -3.585 1.00 0.00 O ATOM 142 CB LEU A 9 6.105 -0.353 -5.742 1.00 0.00 C ATOM 143 CG LEU A 9 6.054 0.408 -7.068 1.00 0.00 C ATOM 144 CD1 LEU A 9 6.818 -0.345 -8.161 1.00 0.00 C ATOM 145 CD2 LEU A 9 4.611 0.702 -7.477 1.00 0.00 C ATOM 0 H LEU A 9 7.935 0.157 -4.132 1.00 0.00 H new ATOM 0 HA LEU A 9 5.429 1.412 -4.813 1.00 0.00 H new ATOM 0 HB2 LEU A 9 7.073 -0.850 -5.668 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.346 -1.135 -5.765 1.00 0.00 H new ATOM 0 HG LEU A 9 6.551 1.368 -6.930 1.00 0.00 H new ATOM 0 HD11 LEU A 9 6.767 0.217 -9.094 1.00 0.00 H new ATOM 0 HD12 LEU A 9 7.860 -0.460 -7.863 1.00 0.00 H new ATOM 0 HD13 LEU A 9 6.372 -1.329 -8.305 1.00 0.00 H new ATOM 0 HD21 LEU A 9 4.604 1.244 -8.423 1.00 0.00 H new ATOM 0 HD22 LEU A 9 4.067 -0.236 -7.592 1.00 0.00 H new ATOM 0 HD23 LEU A 9 4.131 1.308 -6.708 1.00 0.00 H new ATOM 157 N PHE A 10 5.532 -0.836 -2.497 1.00 0.00 N ATOM 158 CA PHE A 10 4.751 -1.497 -1.465 1.00 0.00 C ATOM 159 C PHE A 10 4.235 -0.488 -0.437 1.00 0.00 C ATOM 160 O PHE A 10 3.253 -0.749 0.257 1.00 0.00 O ATOM 161 CB PHE A 10 5.683 -2.489 -0.765 1.00 0.00 C ATOM 162 CG PHE A 10 4.981 -3.753 -0.262 1.00 0.00 C ATOM 163 CD1 PHE A 10 4.250 -4.513 -1.122 1.00 0.00 C ATOM 164 CD2 PHE A 10 5.088 -4.116 1.044 1.00 0.00 C ATOM 165 CE1 PHE A 10 3.600 -5.686 -0.656 1.00 0.00 C ATOM 166 CE2 PHE A 10 4.438 -5.289 1.509 1.00 0.00 C ATOM 167 CZ PHE A 10 3.707 -6.049 0.651 1.00 0.00 C ATOM 0 H PHE A 10 6.542 -0.945 -2.403 1.00 0.00 H new ATOM 0 HA PHE A 10 3.889 -1.993 -1.911 1.00 0.00 H new ATOM 0 HB2 PHE A 10 6.476 -2.776 -1.456 1.00 0.00 H new ATOM 0 HB3 PHE A 10 6.160 -1.990 0.079 1.00 0.00 H new ATOM 0 HD1 PHE A 10 4.164 -4.224 -2.159 1.00 0.00 H new ATOM 0 HD2 PHE A 10 5.667 -3.512 1.727 1.00 0.00 H new ATOM 0 HE1 PHE A 10 3.021 -6.290 -1.339 1.00 0.00 H new ATOM 0 HE2 PHE A 10 4.524 -5.578 2.546 1.00 0.00 H new ATOM 0 HZ PHE A 10 3.212 -6.940 1.007 1.00 0.00 H new ATOM 177 N VAL A 11 4.921 0.644 -0.371 1.00 0.00 N ATOM 178 CA VAL A 11 4.544 1.694 0.561 1.00 0.00 C ATOM 179 C VAL A 11 3.309 2.424 0.028 1.00 0.00 C ATOM 180 O VAL A 11 2.367 2.683 0.775 1.00 0.00 O ATOM 181 CB VAL A 11 5.731 2.626 0.806 1.00 0.00 C ATOM 182 CG1 VAL A 11 5.267 3.963 1.392 1.00 0.00 C ATOM 183 CG2 VAL A 11 6.773 1.963 1.709 1.00 0.00 C ATOM 0 H VAL A 11 5.735 0.857 -0.947 1.00 0.00 H new ATOM 0 HA VAL A 11 4.277 1.269 1.529 1.00 0.00 H new ATOM 0 HB VAL A 11 6.202 2.827 -0.156 1.00 0.00 H new ATOM 0 HG11 VAL A 11 6.131 4.607 1.557 1.00 0.00 H new ATOM 0 HG12 VAL A 11 4.581 4.447 0.697 1.00 0.00 H new ATOM 0 HG13 VAL A 11 4.759 3.788 2.340 1.00 0.00 H new ATOM 0 HG21 VAL A 11 7.606 2.648 1.867 1.00 0.00 H new ATOM 0 HG22 VAL A 11 6.319 1.717 2.669 1.00 0.00 H new ATOM 0 HG23 VAL A 11 7.137 1.051 1.236 1.00 0.00 H new ATOM 193 N LYS A 12 3.355 2.734 -1.259 1.00 0.00 N ATOM 194 CA LYS A 12 2.251 3.430 -1.901 1.00 0.00 C ATOM 195 C LYS A 12 1.052 2.487 -2.003 1.00 0.00 C ATOM 196 O LYS A 12 -0.045 2.909 -2.367 1.00 0.00 O ATOM 197 CB LYS A 12 2.694 4.011 -3.245 1.00 0.00 C ATOM 198 CG LYS A 12 1.701 5.063 -3.741 1.00 0.00 C ATOM 199 CD LYS A 12 2.106 6.463 -3.276 1.00 0.00 C ATOM 200 CE LYS A 12 2.560 7.324 -4.456 1.00 0.00 C ATOM 201 NZ LYS A 12 4.033 7.454 -4.467 1.00 0.00 N ATOM 0 H LYS A 12 4.138 2.517 -1.875 1.00 0.00 H new ATOM 0 HA LYS A 12 1.936 4.283 -1.300 1.00 0.00 H new ATOM 0 HB2 LYS A 12 3.683 4.458 -3.144 1.00 0.00 H new ATOM 0 HB3 LYS A 12 2.780 3.211 -3.981 1.00 0.00 H new ATOM 0 HG2 LYS A 12 1.653 5.038 -4.830 1.00 0.00 H new ATOM 0 HG3 LYS A 12 0.703 4.828 -3.372 1.00 0.00 H new ATOM 0 HD2 LYS A 12 1.264 6.941 -2.775 1.00 0.00 H new ATOM 0 HD3 LYS A 12 2.911 6.388 -2.545 1.00 0.00 H new ATOM 0 HE2 LYS A 12 2.222 6.877 -5.391 1.00 0.00 H new ATOM 0 HE3 LYS A 12 2.103 8.311 -4.391 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 4.324 8.042 -5.274 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 4.349 7.901 -3.582 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 4.464 6.511 -4.552 1.00 0.00 H new ATOM 215 N ARG A 13 1.299 1.227 -1.676 1.00 0.00 N ATOM 216 CA ARG A 13 0.251 0.221 -1.727 1.00 0.00 C ATOM 217 C ARG A 13 -0.327 -0.013 -0.330 1.00 0.00 C ATOM 218 O ARG A 13 -1.441 -0.517 -0.192 1.00 0.00 O ATOM 219 CB ARG A 13 0.785 -1.103 -2.278 1.00 0.00 C ATOM 220 CG ARG A 13 0.181 -1.408 -3.650 1.00 0.00 C ATOM 221 CD ARG A 13 0.728 -0.454 -4.714 1.00 0.00 C ATOM 222 NE ARG A 13 0.356 -0.936 -6.064 1.00 0.00 N ATOM 223 CZ ARG A 13 0.757 -0.351 -7.213 1.00 0.00 C ATOM 224 NH1 ARG A 13 1.546 0.744 -7.186 1.00 0.00 N ATOM 225 NH2 ARG A 13 0.364 -0.866 -8.364 1.00 0.00 N ATOM 0 H ARG A 13 2.209 0.880 -1.375 1.00 0.00 H new ATOM 0 HA ARG A 13 -0.531 0.589 -2.391 1.00 0.00 H new ATOM 0 HB2 ARG A 13 1.871 -1.057 -2.357 1.00 0.00 H new ATOM 0 HB3 ARG A 13 0.550 -1.911 -1.585 1.00 0.00 H new ATOM 0 HG2 ARG A 13 0.405 -2.437 -3.929 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -0.904 -1.320 -3.601 1.00 0.00 H new ATOM 0 HD2 ARG A 13 0.331 0.549 -4.554 1.00 0.00 H new ATOM 0 HD3 ARG A 13 1.812 -0.385 -4.629 1.00 0.00 H new ATOM 0 HE ARG A 13 -0.240 -1.761 -6.130 1.00 0.00 H new ATOM 0 HH11 ARG A 13 1.844 1.136 -6.293 1.00 0.00 H new ATOM 0 HH12 ARG A 13 1.844 1.179 -8.059 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -0.233 -1.693 -8.375 1.00 0.00 H new ATOM 0 HH22 ARG A 13 0.658 -0.437 -9.241 1.00 0.00 H new ATOM 238 N TYR A 14 0.455 0.364 0.671 1.00 0.00 N ATOM 239 CA TYR A 14 0.032 0.202 2.052 1.00 0.00 C ATOM 240 C TYR A 14 -0.874 1.355 2.487 1.00 0.00 C ATOM 241 O TYR A 14 -1.718 1.187 3.368 1.00 0.00 O ATOM 242 CB TYR A 14 1.313 0.232 2.890 1.00 0.00 C ATOM 243 CG TYR A 14 1.428 1.450 3.807 1.00 0.00 C ATOM 244 CD1 TYR A 14 0.526 1.628 4.836 1.00 0.00 C ATOM 245 CD2 TYR A 14 2.435 2.373 3.605 1.00 0.00 C ATOM 246 CE1 TYR A 14 0.635 2.775 5.699 1.00 0.00 C ATOM 247 CE2 TYR A 14 2.543 3.520 4.469 1.00 0.00 C ATOM 248 CZ TYR A 14 1.638 3.664 5.473 1.00 0.00 C ATOM 249 OH TYR A 14 1.740 4.749 6.288 1.00 0.00 O ATOM 0 H TYR A 14 1.378 0.781 0.554 1.00 0.00 H new ATOM 0 HA TYR A 14 -0.529 -0.725 2.176 1.00 0.00 H new ATOM 0 HB2 TYR A 14 1.359 -0.672 3.497 1.00 0.00 H new ATOM 0 HB3 TYR A 14 2.173 0.211 2.221 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -0.262 0.907 4.994 1.00 0.00 H new ATOM 0 HD2 TYR A 14 3.141 2.235 2.800 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -0.065 2.926 6.508 1.00 0.00 H new ATOM 0 HE2 TYR A 14 3.326 4.250 4.323 1.00 0.00 H new ATOM 0 HH TYR A 14 2.503 5.297 6.009 1.00 0.00 H new ATOM 259 N VAL A 15 -0.671 2.498 1.851 1.00 0.00 N ATOM 260 CA VAL A 15 -1.460 3.679 2.162 1.00 0.00 C ATOM 261 C VAL A 15 -2.748 3.657 1.337 1.00 0.00 C ATOM 262 O VAL A 15 -3.744 4.271 1.718 1.00 0.00 O ATOM 263 CB VAL A 15 -0.625 4.940 1.935 1.00 0.00 C ATOM 264 CG1 VAL A 15 -1.321 6.171 2.521 1.00 0.00 C ATOM 265 CG2 VAL A 15 0.781 4.779 2.515 1.00 0.00 C ATOM 0 H VAL A 15 0.029 2.633 1.121 1.00 0.00 H new ATOM 0 HA VAL A 15 -1.748 3.681 3.213 1.00 0.00 H new ATOM 0 HB VAL A 15 -0.529 5.088 0.859 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -0.706 7.054 2.346 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -2.291 6.303 2.042 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -1.462 6.033 3.593 1.00 0.00 H new ATOM 0 HG21 VAL A 15 1.353 5.690 2.340 1.00 0.00 H new ATOM 0 HG22 VAL A 15 0.713 4.594 3.587 1.00 0.00 H new ATOM 0 HG23 VAL A 15 1.280 3.939 2.032 1.00 0.00 H new ATOM 275 N ARG A 16 -2.687 2.943 0.222 1.00 0.00 N ATOM 276 CA ARG A 16 -3.836 2.834 -0.660 1.00 0.00 C ATOM 277 C ARG A 16 -4.782 1.738 -0.167 1.00 0.00 C ATOM 278 O ARG A 16 -5.967 1.740 -0.496 1.00 0.00 O ATOM 279 CB ARG A 16 -3.403 2.518 -2.093 1.00 0.00 C ATOM 280 CG ARG A 16 -4.408 3.071 -3.105 1.00 0.00 C ATOM 281 CD ARG A 16 -5.367 1.977 -3.579 1.00 0.00 C ATOM 282 NE ARG A 16 -4.768 1.235 -4.710 1.00 0.00 N ATOM 283 CZ ARG A 16 -4.743 1.686 -5.982 1.00 0.00 C ATOM 284 NH1 ARG A 16 -5.285 2.882 -6.296 1.00 0.00 N ATOM 285 NH2 ARG A 16 -4.181 0.939 -6.915 1.00 0.00 N ATOM 0 H ARG A 16 -1.860 2.435 -0.090 1.00 0.00 H new ATOM 0 HA ARG A 16 -4.352 3.794 -0.652 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -2.419 2.946 -2.282 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -3.311 1.439 -2.219 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -4.974 3.885 -2.653 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -3.876 3.489 -3.960 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -5.585 1.293 -2.759 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -6.315 2.420 -3.885 1.00 0.00 H new ATOM 0 HE ARG A 16 -4.348 0.326 -4.517 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -5.718 3.452 -5.569 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -5.262 3.215 -7.260 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -3.774 0.036 -6.669 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -4.154 1.265 -7.881 1.00 0.00 H new ATOM 298 N LYS A 17 -4.222 0.826 0.615 1.00 0.00 N ATOM 299 CA LYS A 17 -5.001 -0.276 1.157 1.00 0.00 C ATOM 300 C LYS A 17 -5.684 0.177 2.448 1.00 0.00 C ATOM 301 O LYS A 17 -6.696 -0.395 2.852 1.00 0.00 O ATOM 302 CB LYS A 17 -4.124 -1.518 1.327 1.00 0.00 C ATOM 303 CG LYS A 17 -4.900 -2.789 0.977 1.00 0.00 C ATOM 304 CD LYS A 17 -4.535 -3.287 -0.423 1.00 0.00 C ATOM 305 CE LYS A 17 -5.292 -4.572 -0.763 1.00 0.00 C ATOM 306 NZ LYS A 17 -5.741 -4.550 -2.173 1.00 0.00 N ATOM 0 H LYS A 17 -3.239 0.827 0.886 1.00 0.00 H new ATOM 0 HA LYS A 17 -5.790 -0.565 0.463 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -3.245 -1.437 0.688 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -3.767 -1.577 2.355 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -4.683 -3.565 1.711 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -5.971 -2.591 1.029 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -4.769 -2.518 -1.159 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -3.462 -3.467 -0.480 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -4.649 -5.436 -0.593 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -6.152 -4.680 -0.103 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -6.253 -5.429 -2.388 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -6.371 -3.736 -2.324 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -4.915 -4.469 -2.799 1.00 0.00 H new ATOM 320 N MET A 18 -5.105 1.199 3.061 1.00 0.00 N ATOM 321 CA MET A 18 -5.647 1.735 4.298 1.00 0.00 C ATOM 322 C MET A 18 -6.859 2.627 4.026 1.00 0.00 C ATOM 323 O MET A 18 -7.891 2.496 4.681 1.00 0.00 O ATOM 324 CB MET A 18 -4.568 2.545 5.019 1.00 0.00 C ATOM 325 CG MET A 18 -4.377 2.049 6.454 1.00 0.00 C ATOM 326 SD MET A 18 -3.847 3.395 7.500 1.00 0.00 S ATOM 327 CE MET A 18 -4.621 2.916 9.036 1.00 0.00 C ATOM 0 H MET A 18 -4.266 1.670 2.724 1.00 0.00 H new ATOM 0 HA MET A 18 -5.967 0.901 4.923 1.00 0.00 H new ATOM 0 HB2 MET A 18 -3.626 2.468 4.475 1.00 0.00 H new ATOM 0 HB3 MET A 18 -4.845 3.599 5.029 1.00 0.00 H new ATOM 0 HG2 MET A 18 -5.311 1.631 6.830 1.00 0.00 H new ATOM 0 HG3 MET A 18 -3.638 1.248 6.475 1.00 0.00 H new ATOM 0 HE1 MET A 18 -4.391 3.653 9.805 1.00 0.00 H new ATOM 0 HE2 MET A 18 -5.701 2.861 8.898 1.00 0.00 H new ATOM 0 HE3 MET A 18 -4.245 1.941 9.344 1.00 0.00 H new ATOM 337 N ARG A 19 -6.693 3.516 3.056 1.00 0.00 N ATOM 338 CA ARG A 19 -7.761 4.430 2.688 1.00 0.00 C ATOM 339 C ARG A 19 -8.451 3.953 1.408 1.00 0.00 C ATOM 340 O ARG A 19 -8.158 4.446 0.321 1.00 0.00 O ATOM 341 CB ARG A 19 -7.224 5.845 2.473 1.00 0.00 C ATOM 342 CG ARG A 19 -7.619 6.764 3.631 1.00 0.00 C ATOM 343 CD ARG A 19 -6.792 6.456 4.881 1.00 0.00 C ATOM 344 NE ARG A 19 -7.473 6.991 6.082 1.00 0.00 N ATOM 345 CZ ARG A 19 -7.184 6.613 7.346 1.00 0.00 C ATOM 346 NH1 ARG A 19 -6.224 5.695 7.585 1.00 0.00 N ATOM 347 NH2 ARG A 19 -7.857 7.155 8.345 1.00 0.00 N ATOM 0 H ARG A 19 -5.835 3.622 2.514 1.00 0.00 H new ATOM 0 HA ARG A 19 -8.480 4.447 3.507 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -6.138 5.816 2.382 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -7.612 6.247 1.537 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -7.473 7.804 3.341 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -8.679 6.641 3.852 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -6.654 5.379 4.980 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -5.800 6.897 4.789 1.00 0.00 H new ATOM 0 HE ARG A 19 -8.205 7.688 5.946 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -5.710 5.281 6.808 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -6.013 5.416 8.543 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -8.582 7.847 8.155 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -7.652 6.881 9.306 1.00 0.00 H new