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+ -153:sc= -0.067 (180deg=-0.405) USER MOD Single : A 18 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 80 N ARG A 6 11.295 -1.515 -5.090 1.00 0.00 N ATOM 81 CA ARG A 6 9.932 -1.994 -4.932 1.00 0.00 C ATOM 82 C ARG A 6 9.380 -1.580 -3.567 1.00 0.00 C ATOM 83 O ARG A 6 8.169 -1.607 -3.349 1.00 0.00 O ATOM 84 CB ARG A 6 9.865 -3.516 -5.062 1.00 0.00 C ATOM 85 CG ARG A 6 9.276 -3.926 -6.414 1.00 0.00 C ATOM 86 CD ARG A 6 10.223 -4.866 -7.162 1.00 0.00 C ATOM 87 NE ARG A 6 11.329 -4.092 -7.770 1.00 0.00 N ATOM 88 CZ ARG A 6 12.034 -4.497 -8.847 1.00 0.00 C ATOM 89 NH1 ARG A 6 11.755 -5.675 -9.446 1.00 0.00 N ATOM 90 NH2 ARG A 6 13.002 -3.726 -9.307 1.00 0.00 N ATOM 0 HA ARG A 6 9.329 -1.547 -5.722 1.00 0.00 H new ATOM 0 HB2 ARG A 6 10.864 -3.938 -4.954 1.00 0.00 H new ATOM 0 HB3 ARG A 6 9.256 -3.927 -4.257 1.00 0.00 H new ATOM 0 HG2 ARG A 6 8.315 -4.417 -6.262 1.00 0.00 H new ATOM 0 HG3 ARG A 6 9.088 -3.038 -7.017 1.00 0.00 H new ATOM 0 HD2 ARG A 6 10.624 -5.612 -6.476 1.00 0.00 H new ATOM 0 HD3 ARG A 6 9.677 -5.405 -7.936 1.00 0.00 H new ATOM 0 HE ARG A 6 11.574 -3.196 -7.348 1.00 0.00 H new ATOM 0 HH11 ARG A 6 11.006 -6.266 -9.085 1.00 0.00 H new ATOM 0 HH12 ARG A 6 12.293 -5.973 -10.260 1.00 0.00 H new ATOM 0 HH21 ARG A 6 13.208 -2.838 -8.849 1.00 0.00 H new ATOM 0 HH22 ARG A 6 13.544 -4.018 -10.120 1.00 0.00 H new ATOM 103 N LEU A 7 10.294 -1.209 -2.682 1.00 0.00 N ATOM 104 CA LEU A 7 9.913 -0.790 -1.343 1.00 0.00 C ATOM 105 C LEU A 7 8.866 0.322 -1.440 1.00 0.00 C ATOM 106 O LEU A 7 7.833 0.266 -0.773 1.00 0.00 O ATOM 107 CB LEU A 7 11.151 -0.402 -0.531 1.00 0.00 C ATOM 108 CG LEU A 7 11.442 -1.262 0.699 1.00 0.00 C ATOM 109 CD1 LEU A 7 12.349 -2.441 0.342 1.00 0.00 C ATOM 110 CD2 LEU A 7 12.023 -0.417 1.834 1.00 0.00 C ATOM 0 H LEU A 7 11.297 -1.190 -2.866 1.00 0.00 H new ATOM 0 HA LEU A 7 9.451 -1.616 -0.801 1.00 0.00 H new ATOM 0 HB2 LEU A 7 12.019 -0.439 -1.189 1.00 0.00 H new ATOM 0 HB3 LEU A 7 11.040 0.633 -0.208 1.00 0.00 H new ATOM 0 HG LEU A 7 10.499 -1.677 1.056 1.00 0.00 H new ATOM 0 HD11 LEU A 7 12.540 -3.036 1.235 1.00 0.00 H new ATOM 0 HD12 LEU A 7 11.861 -3.061 -0.410 1.00 0.00 H new ATOM 0 HD13 LEU A 7 13.293 -2.067 -0.054 1.00 0.00 H new ATOM 0 HD21 LEU A 7 12.221 -1.053 2.697 1.00 0.00 H new ATOM 0 HD22 LEU A 7 12.953 0.046 1.504 1.00 0.00 H new ATOM 0 HD23 LEU A 7 11.310 0.359 2.112 1.00 0.00 H new ATOM 122 N VAL A 8 9.169 1.304 -2.274 1.00 0.00 N ATOM 123 CA VAL A 8 8.267 2.428 -2.466 1.00 0.00 C ATOM 124 C VAL A 8 6.933 1.917 -3.014 1.00 0.00 C ATOM 125 O VAL A 8 5.875 2.454 -2.686 1.00 0.00 O ATOM 126 CB VAL A 8 8.921 3.476 -3.368 1.00 0.00 C ATOM 127 CG1 VAL A 8 8.006 4.690 -3.550 1.00 0.00 C ATOM 128 CG2 VAL A 8 10.286 3.897 -2.819 1.00 0.00 C ATOM 0 H VAL A 8 10.026 1.346 -2.825 1.00 0.00 H new ATOM 0 HA VAL A 8 8.062 2.920 -1.515 1.00 0.00 H new ATOM 0 HB VAL A 8 9.078 3.024 -4.347 1.00 0.00 H new ATOM 0 HG11 VAL A 8 8.494 5.420 -4.195 1.00 0.00 H new ATOM 0 HG12 VAL A 8 7.068 4.373 -4.005 1.00 0.00 H new ATOM 0 HG13 VAL A 8 7.804 5.142 -2.579 1.00 0.00 H new ATOM 0 HG21 VAL A 8 10.729 4.643 -3.479 1.00 0.00 H new ATOM 0 HG22 VAL A 8 10.162 4.322 -1.823 1.00 0.00 H new ATOM 0 HG23 VAL A 8 10.940 3.027 -2.764 1.00 0.00 H new ATOM 138 N LEU A 9 7.025 0.884 -3.839 1.00 0.00 N ATOM 139 CA LEU A 9 5.838 0.295 -4.435 1.00 0.00 C ATOM 140 C LEU A 9 5.052 -0.458 -3.360 1.00 0.00 C ATOM 141 O LEU A 9 3.865 -0.729 -3.529 1.00 0.00 O ATOM 142 CB LEU A 9 6.217 -0.571 -5.639 1.00 0.00 C ATOM 143 CG LEU A 9 6.086 0.094 -7.011 1.00 0.00 C ATOM 144 CD1 LEU A 9 7.005 -0.577 -8.034 1.00 0.00 C ATOM 145 CD2 LEU A 9 4.628 0.113 -7.474 1.00 0.00 C ATOM 0 H LEU A 9 7.903 0.440 -4.109 1.00 0.00 H new ATOM 0 HA LEU A 9 5.181 1.073 -4.824 1.00 0.00 H new ATOM 0 HB2 LEU A 9 7.248 -0.901 -5.514 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.593 -1.465 -5.629 1.00 0.00 H new ATOM 0 HG LEU A 9 6.408 1.132 -6.921 1.00 0.00 H new ATOM 0 HD11 LEU A 9 6.893 -0.086 -9.001 1.00 0.00 H new ATOM 0 HD12 LEU A 9 8.040 -0.494 -7.703 1.00 0.00 H new ATOM 0 HD13 LEU A 9 6.737 -1.629 -8.128 1.00 0.00 H new ATOM 0 HD21 LEU A 9 4.563 0.591 -8.451 1.00 0.00 H new ATOM 0 HD22 LEU A 9 4.255 -0.909 -7.544 1.00 0.00 H new ATOM 0 HD23 LEU A 9 4.026 0.671 -6.757 1.00 0.00 H new ATOM 157 N PHE A 10 5.747 -0.773 -2.276 1.00 0.00 N ATOM 158 CA PHE A 10 5.128 -1.489 -1.174 1.00 0.00 C ATOM 159 C PHE A 10 4.592 -0.516 -0.121 1.00 0.00 C ATOM 160 O PHE A 10 3.733 -0.877 0.682 1.00 0.00 O ATOM 161 CB PHE A 10 6.216 -2.358 -0.539 1.00 0.00 C ATOM 162 CG PHE A 10 5.746 -3.764 -0.161 1.00 0.00 C ATOM 163 CD1 PHE A 10 4.704 -3.926 0.697 1.00 0.00 C ATOM 164 CD2 PHE A 10 6.371 -4.854 -0.684 1.00 0.00 C ATOM 165 CE1 PHE A 10 4.268 -5.231 1.048 1.00 0.00 C ATOM 166 CE2 PHE A 10 5.935 -6.159 -0.333 1.00 0.00 C ATOM 167 CZ PHE A 10 4.893 -6.320 0.526 1.00 0.00 C ATOM 0 H PHE A 10 6.732 -0.546 -2.138 1.00 0.00 H new ATOM 0 HA PHE A 10 4.292 -2.085 -1.540 1.00 0.00 H new ATOM 0 HB2 PHE A 10 7.053 -2.440 -1.233 1.00 0.00 H new ATOM 0 HB3 PHE A 10 6.591 -1.858 0.354 1.00 0.00 H new ATOM 0 HD1 PHE A 10 4.207 -3.061 1.112 1.00 0.00 H new ATOM 0 HD2 PHE A 10 7.199 -4.726 -1.366 1.00 0.00 H new ATOM 0 HE1 PHE A 10 3.440 -5.359 1.730 1.00 0.00 H new ATOM 0 HE2 PHE A 10 6.431 -7.024 -0.748 1.00 0.00 H new ATOM 0 HZ PHE A 10 4.562 -7.313 0.794 1.00 0.00 H new ATOM 177 N VAL A 11 5.119 0.698 -0.159 1.00 0.00 N ATOM 178 CA VAL A 11 4.704 1.725 0.780 1.00 0.00 C ATOM 179 C VAL A 11 3.660 2.626 0.117 1.00 0.00 C ATOM 180 O VAL A 11 3.150 3.554 0.741 1.00 0.00 O ATOM 181 CB VAL A 11 5.925 2.496 1.286 1.00 0.00 C ATOM 182 CG1 VAL A 11 6.263 3.661 0.352 1.00 0.00 C ATOM 183 CG2 VAL A 11 5.709 2.987 2.719 1.00 0.00 C ATOM 0 H VAL A 11 5.831 0.994 -0.827 1.00 0.00 H new ATOM 0 HA VAL A 11 4.235 1.275 1.655 1.00 0.00 H new ATOM 0 HB VAL A 11 6.774 1.813 1.291 1.00 0.00 H new ATOM 0 HG11 VAL A 11 7.134 4.193 0.734 1.00 0.00 H new ATOM 0 HG12 VAL A 11 6.480 3.277 -0.645 1.00 0.00 H new ATOM 0 HG13 VAL A 11 5.415 4.344 0.301 1.00 0.00 H new ATOM 0 HG21 VAL A 11 6.592 3.532 3.054 1.00 0.00 H new ATOM 0 HG22 VAL A 11 4.842 3.647 2.751 1.00 0.00 H new ATOM 0 HG23 VAL A 11 5.539 2.133 3.375 1.00 0.00 H new ATOM 193 N LYS A 12 3.374 2.320 -1.140 1.00 0.00 N ATOM 194 CA LYS A 12 2.401 3.089 -1.895 1.00 0.00 C ATOM 195 C LYS A 12 1.141 2.246 -2.105 1.00 0.00 C ATOM 196 O LYS A 12 0.100 2.766 -2.504 1.00 0.00 O ATOM 197 CB LYS A 12 3.019 3.607 -3.195 1.00 0.00 C ATOM 198 CG LYS A 12 2.434 4.969 -3.576 1.00 0.00 C ATOM 199 CD LYS A 12 3.212 6.105 -2.910 1.00 0.00 C ATOM 200 CE LYS A 12 4.489 6.426 -3.690 1.00 0.00 C ATOM 201 NZ LYS A 12 4.752 7.882 -3.677 1.00 0.00 N ATOM 0 H LYS A 12 3.800 1.549 -1.654 1.00 0.00 H new ATOM 0 HA LYS A 12 2.101 3.976 -1.337 1.00 0.00 H new ATOM 0 HB2 LYS A 12 4.100 3.691 -3.080 1.00 0.00 H new ATOM 0 HB3 LYS A 12 2.838 2.892 -3.998 1.00 0.00 H new ATOM 0 HG2 LYS A 12 2.461 5.091 -4.659 1.00 0.00 H new ATOM 0 HG3 LYS A 12 1.387 5.016 -3.276 1.00 0.00 H new ATOM 0 HD2 LYS A 12 2.585 6.994 -2.851 1.00 0.00 H new ATOM 0 HD3 LYS A 12 3.467 5.826 -1.888 1.00 0.00 H new ATOM 0 HE2 LYS A 12 5.333 5.894 -3.252 1.00 0.00 H new ATOM 0 HE3 LYS A 12 4.392 6.077 -4.718 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 5.622 8.082 -4.211 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 3.953 8.383 -4.116 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 4.866 8.205 -2.695 1.00 0.00 H new ATOM 215 N ARG A 13 1.278 0.958 -1.827 1.00 0.00 N ATOM 216 CA ARG A 13 0.164 0.037 -1.981 1.00 0.00 C ATOM 217 C ARG A 13 -0.470 -0.261 -0.620 1.00 0.00 C ATOM 218 O ARG A 13 -1.580 -0.785 -0.551 1.00 0.00 O ATOM 219 CB ARG A 13 0.619 -1.275 -2.621 1.00 0.00 C ATOM 220 CG ARG A 13 0.093 -1.397 -4.053 1.00 0.00 C ATOM 221 CD ARG A 13 0.741 -0.355 -4.966 1.00 0.00 C ATOM 222 NE ARG A 13 0.749 -0.840 -6.365 1.00 0.00 N ATOM 223 CZ ARG A 13 1.675 -1.685 -6.867 1.00 0.00 C ATOM 224 NH1 ARG A 13 2.677 -2.145 -6.089 1.00 0.00 N ATOM 225 NH2 ARG A 13 1.585 -2.054 -8.131 1.00 0.00 N ATOM 0 H ARG A 13 2.143 0.530 -1.496 1.00 0.00 H new ATOM 0 HA ARG A 13 -0.570 0.511 -2.633 1.00 0.00 H new ATOM 0 HB2 ARG A 13 1.708 -1.324 -2.624 1.00 0.00 H new ATOM 0 HB3 ARG A 13 0.264 -2.117 -2.026 1.00 0.00 H new ATOM 0 HG2 ARG A 13 0.297 -2.397 -4.435 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -0.989 -1.268 -4.059 1.00 0.00 H new ATOM 0 HD2 ARG A 13 0.195 0.586 -4.902 1.00 0.00 H new ATOM 0 HD3 ARG A 13 1.760 -0.155 -4.636 1.00 0.00 H new ATOM 0 HE ARG A 13 0.009 -0.516 -6.988 1.00 0.00 H new ATOM 0 HH11 ARG A 13 2.739 -1.855 -5.113 1.00 0.00 H new ATOM 0 HH12 ARG A 13 3.372 -2.783 -6.477 1.00 0.00 H new ATOM 0 HH21 ARG A 13 0.825 -1.701 -8.712 1.00 0.00 H new ATOM 0 HH22 ARG A 13 2.276 -2.692 -8.527 1.00 0.00 H new ATOM 238 N TYR A 14 0.264 0.086 0.428 1.00 0.00 N ATOM 239 CA TYR A 14 -0.212 -0.138 1.782 1.00 0.00 C ATOM 240 C TYR A 14 -0.947 1.093 2.315 1.00 0.00 C ATOM 241 O TYR A 14 -1.700 1.001 3.283 1.00 0.00 O ATOM 242 CB TYR A 14 1.036 -0.382 2.633 1.00 0.00 C ATOM 243 CG TYR A 14 1.392 0.780 3.562 1.00 0.00 C ATOM 244 CD1 TYR A 14 2.100 1.859 3.076 1.00 0.00 C ATOM 245 CD2 TYR A 14 1.004 0.748 4.886 1.00 0.00 C ATOM 246 CE1 TYR A 14 2.435 2.954 3.951 1.00 0.00 C ATOM 247 CE2 TYR A 14 1.339 1.842 5.761 1.00 0.00 C ATOM 248 CZ TYR A 14 2.039 2.891 5.250 1.00 0.00 C ATOM 249 OH TYR A 14 2.355 3.924 6.076 1.00 0.00 O ATOM 0 H TYR A 14 1.185 0.521 0.366 1.00 0.00 H new ATOM 0 HA TYR A 14 -0.907 -0.977 1.811 1.00 0.00 H new ATOM 0 HB2 TYR A 14 0.885 -1.280 3.232 1.00 0.00 H new ATOM 0 HB3 TYR A 14 1.881 -0.578 1.973 1.00 0.00 H new ATOM 0 HD1 TYR A 14 2.403 1.883 2.040 1.00 0.00 H new ATOM 0 HD2 TYR A 14 0.449 -0.097 5.266 1.00 0.00 H new ATOM 0 HE1 TYR A 14 2.988 3.805 3.583 1.00 0.00 H new ATOM 0 HE2 TYR A 14 1.041 1.830 6.799 1.00 0.00 H new ATOM 0 HH TYR A 14 2.007 3.743 6.974 1.00 0.00 H new ATOM 259 N VAL A 15 -0.701 2.219 1.661 1.00 0.00 N ATOM 260 CA VAL A 15 -1.329 3.467 2.057 1.00 0.00 C ATOM 261 C VAL A 15 -2.715 3.562 1.416 1.00 0.00 C ATOM 262 O VAL A 15 -3.668 4.011 2.052 1.00 0.00 O ATOM 263 CB VAL A 15 -0.423 4.646 1.698 1.00 0.00 C ATOM 264 CG1 VAL A 15 0.685 4.823 2.738 1.00 0.00 C ATOM 265 CG2 VAL A 15 0.164 4.479 0.295 1.00 0.00 C ATOM 0 H VAL A 15 -0.075 2.292 0.859 1.00 0.00 H new ATOM 0 HA VAL A 15 -1.468 3.498 3.138 1.00 0.00 H new ATOM 0 HB VAL A 15 -1.033 5.550 1.701 1.00 0.00 H new ATOM 0 HG11 VAL A 15 1.315 5.668 2.459 1.00 0.00 H new ATOM 0 HG12 VAL A 15 0.240 5.010 3.715 1.00 0.00 H new ATOM 0 HG13 VAL A 15 1.291 3.918 2.782 1.00 0.00 H new ATOM 0 HG21 VAL A 15 0.804 5.331 0.065 1.00 0.00 H new ATOM 0 HG22 VAL A 15 0.751 3.562 0.253 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -0.645 4.425 -0.434 1.00 0.00 H new ATOM 275 N ARG A 16 -2.784 3.131 0.165 1.00 0.00 N ATOM 276 CA ARG A 16 -4.037 3.162 -0.570 1.00 0.00 C ATOM 277 C ARG A 16 -4.978 2.068 -0.060 1.00 0.00 C ATOM 278 O ARG A 16 -6.193 2.160 -0.228 1.00 0.00 O ATOM 279 CB ARG A 16 -3.803 2.966 -2.068 1.00 0.00 C ATOM 280 CG ARG A 16 -4.548 4.025 -2.883 1.00 0.00 C ATOM 281 CD ARG A 16 -3.675 4.557 -4.021 1.00 0.00 C ATOM 282 NE ARG A 16 -4.387 4.423 -5.311 1.00 0.00 N ATOM 283 CZ ARG A 16 -3.774 4.389 -6.514 1.00 0.00 C ATOM 284 NH1 ARG A 16 -2.431 4.480 -6.602 1.00 0.00 N ATOM 285 NH2 ARG A 16 -4.511 4.267 -7.604 1.00 0.00 N ATOM 0 H ARG A 16 -1.992 2.758 -0.358 1.00 0.00 H new ATOM 0 HA ARG A 16 -4.490 4.140 -0.411 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -2.736 3.021 -2.283 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -4.137 1.972 -2.365 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -5.463 3.597 -3.292 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -4.844 4.848 -2.232 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -3.426 5.603 -3.841 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -2.735 4.007 -4.057 1.00 0.00 H new ATOM 0 HE ARG A 16 -5.404 4.352 -5.291 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -1.870 4.575 -5.756 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -1.977 4.453 -7.515 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -5.526 4.200 -7.529 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -4.065 4.240 -8.521 1.00 0.00 H new ATOM 298 N LYS A 17 -4.380 1.056 0.553 1.00 0.00 N ATOM 299 CA LYS A 17 -5.149 -0.055 1.087 1.00 0.00 C ATOM 300 C LYS A 17 -5.794 0.366 2.409 1.00 0.00 C ATOM 301 O LYS A 17 -6.820 -0.183 2.805 1.00 0.00 O ATOM 302 CB LYS A 17 -4.275 -1.306 1.201 1.00 0.00 C ATOM 303 CG LYS A 17 -3.682 -1.436 2.605 1.00 0.00 C ATOM 304 CD LYS A 17 -2.561 -2.476 2.634 1.00 0.00 C ATOM 305 CE LYS A 17 -3.051 -3.793 3.240 1.00 0.00 C ATOM 306 NZ LYS A 17 -3.352 -3.621 4.679 1.00 0.00 N ATOM 0 H LYS A 17 -3.372 0.983 0.691 1.00 0.00 H new ATOM 0 HA LYS A 17 -5.958 -0.320 0.406 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -4.869 -2.191 0.970 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -3.471 -1.260 0.466 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -3.295 -0.470 2.931 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -4.464 -1.720 3.309 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -2.196 -2.651 1.622 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -1.721 -2.095 3.215 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -3.943 -4.133 2.714 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -2.292 -4.564 3.111 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -3.235 -4.531 5.169 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -2.701 -2.921 5.089 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -4.332 -3.290 4.792 1.00 0.00 H new ATOM 320 N MET A 18 -5.165 1.337 3.055 1.00 0.00 N ATOM 321 CA MET A 18 -5.664 1.838 4.324 1.00 0.00 C ATOM 322 C MET A 18 -6.868 2.758 4.113 1.00 0.00 C ATOM 323 O MET A 18 -7.905 2.585 4.754 1.00 0.00 O ATOM 324 CB MET A 18 -4.553 2.606 5.043 1.00 0.00 C ATOM 325 CG MET A 18 -4.284 2.013 6.427 1.00 0.00 C ATOM 326 SD MET A 18 -3.139 3.049 7.323 1.00 0.00 S ATOM 327 CE MET A 18 -4.281 3.954 8.354 1.00 0.00 C ATOM 0 H MET A 18 -4.314 1.790 2.723 1.00 0.00 H new ATOM 0 HA MET A 18 -5.980 0.989 4.930 1.00 0.00 H new ATOM 0 HB2 MET A 18 -3.641 2.576 4.447 1.00 0.00 H new ATOM 0 HB3 MET A 18 -4.835 3.654 5.141 1.00 0.00 H new ATOM 0 HG2 MET A 18 -5.218 1.925 6.982 1.00 0.00 H new ATOM 0 HG3 MET A 18 -3.876 1.007 6.328 1.00 0.00 H new ATOM 0 HE1 MET A 18 -3.729 4.652 8.983 1.00 0.00 H new ATOM 0 HE2 MET A 18 -4.979 4.507 7.725 1.00 0.00 H new ATOM 0 HE3 MET A 18 -4.833 3.257 8.984 1.00 0.00 H new ATOM 337 N ARG A 19 -6.691 3.716 3.215 1.00 0.00 N ATOM 338 CA ARG A 19 -7.751 4.663 2.913 1.00 0.00 C ATOM 339 C ARG A 19 -9.071 3.927 2.679 1.00 0.00 C ATOM 340 O ARG A 19 -10.078 4.233 3.314 1.00 0.00 O ATOM 341 CB ARG A 19 -7.410 5.493 1.673 1.00 0.00 C ATOM 342 CG ARG A 19 -6.130 6.303 1.891 1.00 0.00 C ATOM 343 CD ARG A 19 -6.305 7.310 3.029 1.00 0.00 C ATOM 344 NE ARG A 19 -6.100 8.686 2.524 1.00 0.00 N ATOM 345 CZ ARG A 19 -7.062 9.425 1.932 1.00 0.00 C ATOM 346 NH1 ARG A 19 -8.304 8.927 1.765 1.00 0.00 N ATOM 347 NH2 ARG A 19 -6.768 10.645 1.518 1.00 0.00 N ATOM 0 H ARG A 19 -5.830 3.857 2.687 1.00 0.00 H new ATOM 0 HA ARG A 19 -7.852 5.332 3.768 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -7.286 4.835 0.813 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -8.236 6.166 1.443 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -5.304 5.630 2.120 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -5.867 6.829 0.973 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -7.303 7.216 3.458 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -5.593 7.097 3.827 1.00 0.00 H new ATOM 0 HE ARG A 19 -5.175 9.102 2.630 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -8.523 7.984 2.087 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -9.024 9.493 1.317 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -5.826 11.014 1.648 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -7.483 11.217 1.069 1.00 0.00 H new