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+ 152:sc= 0.0332 (180deg=0) USER MOD Single : A 18 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 80 N ARG A 6 11.330 -1.775 -4.611 1.00 0.00 N ATOM 81 CA ARG A 6 10.185 -2.652 -4.430 1.00 0.00 C ATOM 82 C ARG A 6 9.478 -2.334 -3.111 1.00 0.00 C ATOM 83 O ARG A 6 8.280 -2.576 -2.971 1.00 0.00 O ATOM 84 CB ARG A 6 10.611 -4.121 -4.432 1.00 0.00 C ATOM 85 CG ARG A 6 10.206 -4.807 -5.738 1.00 0.00 C ATOM 86 CD ARG A 6 10.893 -6.167 -5.877 1.00 0.00 C ATOM 87 NE ARG A 6 9.906 -7.194 -6.279 1.00 0.00 N ATOM 88 CZ ARG A 6 10.222 -8.333 -6.931 1.00 0.00 C ATOM 89 NH1 ARG A 6 11.503 -8.602 -7.260 1.00 0.00 N ATOM 90 NH2 ARG A 6 9.259 -9.181 -7.241 1.00 0.00 N ATOM 0 HA ARG A 6 9.502 -2.483 -5.263 1.00 0.00 H new ATOM 0 HB2 ARG A 6 11.691 -4.190 -4.300 1.00 0.00 H new ATOM 0 HB3 ARG A 6 10.153 -4.637 -3.588 1.00 0.00 H new ATOM 0 HG2 ARG A 6 9.124 -4.937 -5.765 1.00 0.00 H new ATOM 0 HG3 ARG A 6 10.472 -4.173 -6.584 1.00 0.00 H new ATOM 0 HD2 ARG A 6 11.690 -6.107 -6.618 1.00 0.00 H new ATOM 0 HD3 ARG A 6 11.357 -6.447 -4.932 1.00 0.00 H new ATOM 0 HE ARG A 6 8.926 -7.031 -6.049 1.00 0.00 H new ATOM 0 HH11 ARG A 6 12.242 -7.942 -7.016 1.00 0.00 H new ATOM 0 HH12 ARG A 6 11.733 -9.465 -7.753 1.00 0.00 H new ATOM 0 HH21 ARG A 6 8.293 -8.971 -6.988 1.00 0.00 H new ATOM 0 HH22 ARG A 6 9.480 -10.046 -7.734 1.00 0.00 H new ATOM 103 N LEU A 7 10.249 -1.797 -2.177 1.00 0.00 N ATOM 104 CA LEU A 7 9.710 -1.444 -0.874 1.00 0.00 C ATOM 105 C LEU A 7 8.980 -0.103 -0.975 1.00 0.00 C ATOM 106 O LEU A 7 8.221 0.264 -0.079 1.00 0.00 O ATOM 107 CB LEU A 7 10.813 -1.465 0.186 1.00 0.00 C ATOM 108 CG LEU A 7 11.615 -0.172 0.345 1.00 0.00 C ATOM 109 CD1 LEU A 7 12.262 0.238 -0.979 1.00 0.00 C ATOM 110 CD2 LEU A 7 10.745 0.943 0.929 1.00 0.00 C ATOM 0 H LEU A 7 11.242 -1.598 -2.296 1.00 0.00 H new ATOM 0 HA LEU A 7 8.977 -2.183 -0.552 1.00 0.00 H new ATOM 0 HB2 LEU A 7 10.361 -1.709 1.147 1.00 0.00 H new ATOM 0 HB3 LEU A 7 11.506 -2.271 -0.055 1.00 0.00 H new ATOM 0 HG LEU A 7 12.423 -0.355 1.054 1.00 0.00 H new ATOM 0 HD11 LEU A 7 12.826 1.160 -0.838 1.00 0.00 H new ATOM 0 HD12 LEU A 7 12.935 -0.551 -1.315 1.00 0.00 H new ATOM 0 HD13 LEU A 7 11.487 0.398 -1.729 1.00 0.00 H new ATOM 0 HD21 LEU A 7 11.339 1.851 1.032 1.00 0.00 H new ATOM 0 HD22 LEU A 7 9.903 1.133 0.264 1.00 0.00 H new ATOM 0 HD23 LEU A 7 10.373 0.640 1.908 1.00 0.00 H new ATOM 122 N VAL A 8 9.236 0.593 -2.074 1.00 0.00 N ATOM 123 CA VAL A 8 8.612 1.885 -2.303 1.00 0.00 C ATOM 124 C VAL A 8 7.259 1.680 -2.987 1.00 0.00 C ATOM 125 O VAL A 8 6.376 2.529 -2.891 1.00 0.00 O ATOM 126 CB VAL A 8 9.556 2.787 -3.101 1.00 0.00 C ATOM 127 CG1 VAL A 8 8.844 4.063 -3.551 1.00 0.00 C ATOM 128 CG2 VAL A 8 10.814 3.115 -2.294 1.00 0.00 C ATOM 0 H VAL A 8 9.867 0.286 -2.815 1.00 0.00 H new ATOM 0 HA VAL A 8 8.423 2.391 -1.356 1.00 0.00 H new ATOM 0 HB VAL A 8 9.864 2.243 -3.994 1.00 0.00 H new ATOM 0 HG11 VAL A 8 9.537 4.686 -4.116 1.00 0.00 H new ATOM 0 HG12 VAL A 8 7.994 3.802 -4.181 1.00 0.00 H new ATOM 0 HG13 VAL A 8 8.493 4.611 -2.677 1.00 0.00 H new ATOM 0 HG21 VAL A 8 11.468 3.757 -2.884 1.00 0.00 H new ATOM 0 HG22 VAL A 8 10.533 3.630 -1.375 1.00 0.00 H new ATOM 0 HG23 VAL A 8 11.339 2.192 -2.047 1.00 0.00 H new ATOM 138 N LEU A 9 7.140 0.546 -3.664 1.00 0.00 N ATOM 139 CA LEU A 9 5.910 0.219 -4.364 1.00 0.00 C ATOM 140 C LEU A 9 4.888 -0.325 -3.363 1.00 0.00 C ATOM 141 O LEU A 9 3.685 -0.138 -3.537 1.00 0.00 O ATOM 142 CB LEU A 9 6.194 -0.731 -5.529 1.00 0.00 C ATOM 143 CG LEU A 9 6.373 -0.074 -6.900 1.00 0.00 C ATOM 144 CD1 LEU A 9 7.283 -0.916 -7.796 1.00 0.00 C ATOM 145 CD2 LEU A 9 5.019 0.201 -7.557 1.00 0.00 C ATOM 0 H LEU A 9 7.875 -0.157 -3.742 1.00 0.00 H new ATOM 0 HA LEU A 9 5.476 1.114 -4.810 1.00 0.00 H new ATOM 0 HB2 LEU A 9 7.096 -1.297 -5.299 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.376 -1.448 -5.595 1.00 0.00 H new ATOM 0 HG LEU A 9 6.863 0.889 -6.756 1.00 0.00 H new ATOM 0 HD11 LEU A 9 7.394 -0.427 -8.764 1.00 0.00 H new ATOM 0 HD12 LEU A 9 8.262 -1.018 -7.327 1.00 0.00 H new ATOM 0 HD13 LEU A 9 6.843 -1.903 -7.936 1.00 0.00 H new ATOM 0 HD21 LEU A 9 5.175 0.668 -8.530 1.00 0.00 H new ATOM 0 HD22 LEU A 9 4.480 -0.738 -7.687 1.00 0.00 H new ATOM 0 HD23 LEU A 9 4.436 0.869 -6.923 1.00 0.00 H new ATOM 157 N PHE A 10 5.405 -0.986 -2.338 1.00 0.00 N ATOM 158 CA PHE A 10 4.552 -1.557 -1.309 1.00 0.00 C ATOM 159 C PHE A 10 4.064 -0.478 -0.339 1.00 0.00 C ATOM 160 O PHE A 10 3.057 -0.661 0.342 1.00 0.00 O ATOM 161 CB PHE A 10 5.399 -2.572 -0.540 1.00 0.00 C ATOM 162 CG PHE A 10 4.669 -3.881 -0.226 1.00 0.00 C ATOM 163 CD1 PHE A 10 3.726 -3.916 0.752 1.00 0.00 C ATOM 164 CD2 PHE A 10 4.965 -5.008 -0.929 1.00 0.00 C ATOM 165 CE1 PHE A 10 3.050 -5.130 1.042 1.00 0.00 C ATOM 166 CE2 PHE A 10 4.288 -6.222 -0.639 1.00 0.00 C ATOM 167 CZ PHE A 10 3.345 -6.258 0.342 1.00 0.00 C ATOM 0 H PHE A 10 6.404 -1.139 -2.198 1.00 0.00 H new ATOM 0 HA PHE A 10 3.677 -2.019 -1.765 1.00 0.00 H new ATOM 0 HB2 PHE A 10 6.294 -2.797 -1.120 1.00 0.00 H new ATOM 0 HB3 PHE A 10 5.731 -2.119 0.395 1.00 0.00 H new ATOM 0 HD1 PHE A 10 3.491 -3.021 1.308 1.00 0.00 H new ATOM 0 HD2 PHE A 10 5.714 -4.979 -1.707 1.00 0.00 H new ATOM 0 HE1 PHE A 10 2.301 -5.158 1.819 1.00 0.00 H new ATOM 0 HE2 PHE A 10 4.521 -7.117 -1.197 1.00 0.00 H new ATOM 0 HZ PHE A 10 2.831 -7.182 0.564 1.00 0.00 H new ATOM 177 N VAL A 11 4.802 0.622 -0.310 1.00 0.00 N ATOM 178 CA VAL A 11 4.456 1.730 0.565 1.00 0.00 C ATOM 179 C VAL A 11 3.239 2.463 -0.003 1.00 0.00 C ATOM 180 O VAL A 11 2.343 2.856 0.742 1.00 0.00 O ATOM 181 CB VAL A 11 5.669 2.644 0.755 1.00 0.00 C ATOM 182 CG1 VAL A 11 5.243 4.019 1.275 1.00 0.00 C ATOM 183 CG2 VAL A 11 6.699 2.001 1.686 1.00 0.00 C ATOM 0 H VAL A 11 5.637 0.770 -0.877 1.00 0.00 H new ATOM 0 HA VAL A 11 4.182 1.364 1.555 1.00 0.00 H new ATOM 0 HB VAL A 11 6.139 2.785 -0.218 1.00 0.00 H new ATOM 0 HG11 VAL A 11 6.123 4.649 1.401 1.00 0.00 H new ATOM 0 HG12 VAL A 11 4.564 4.484 0.560 1.00 0.00 H new ATOM 0 HG13 VAL A 11 4.738 3.905 2.234 1.00 0.00 H new ATOM 0 HG21 VAL A 11 7.551 2.671 1.804 1.00 0.00 H new ATOM 0 HG22 VAL A 11 6.245 1.817 2.659 1.00 0.00 H new ATOM 0 HG23 VAL A 11 7.037 1.057 1.258 1.00 0.00 H new ATOM 193 N LYS A 12 3.246 2.625 -1.318 1.00 0.00 N ATOM 194 CA LYS A 12 2.154 3.303 -1.994 1.00 0.00 C ATOM 195 C LYS A 12 0.884 2.459 -1.876 1.00 0.00 C ATOM 196 O LYS A 12 -0.216 2.998 -1.763 1.00 0.00 O ATOM 197 CB LYS A 12 2.540 3.633 -3.438 1.00 0.00 C ATOM 198 CG LYS A 12 2.042 5.024 -3.835 1.00 0.00 C ATOM 199 CD LYS A 12 0.539 5.007 -4.122 1.00 0.00 C ATOM 200 CE LYS A 12 -0.124 6.302 -3.650 1.00 0.00 C ATOM 201 NZ LYS A 12 -0.249 7.260 -4.770 1.00 0.00 N ATOM 0 H LYS A 12 3.991 2.298 -1.933 1.00 0.00 H new ATOM 0 HA LYS A 12 1.947 4.261 -1.516 1.00 0.00 H new ATOM 0 HB2 LYS A 12 3.623 3.586 -3.548 1.00 0.00 H new ATOM 0 HB3 LYS A 12 2.118 2.886 -4.111 1.00 0.00 H new ATOM 0 HG2 LYS A 12 2.255 5.733 -3.035 1.00 0.00 H new ATOM 0 HG3 LYS A 12 2.581 5.369 -4.718 1.00 0.00 H new ATOM 0 HD2 LYS A 12 0.371 4.877 -5.191 1.00 0.00 H new ATOM 0 HD3 LYS A 12 0.079 4.155 -3.621 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -1.110 6.084 -3.239 1.00 0.00 H new ATOM 0 HE3 LYS A 12 0.464 6.747 -2.848 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -0.701 8.133 -4.431 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 0.696 7.482 -5.144 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -0.830 6.839 -5.523 1.00 0.00 H new ATOM 215 N ARG A 13 1.077 1.149 -1.906 1.00 0.00 N ATOM 216 CA ARG A 13 -0.040 0.225 -1.804 1.00 0.00 C ATOM 217 C ARG A 13 -0.405 -0.007 -0.336 1.00 0.00 C ATOM 218 O ARG A 13 -1.384 -0.687 -0.035 1.00 0.00 O ATOM 219 CB ARG A 13 0.293 -1.117 -2.457 1.00 0.00 C ATOM 220 CG ARG A 13 0.588 -0.944 -3.949 1.00 0.00 C ATOM 221 CD ARG A 13 -0.381 0.054 -4.585 1.00 0.00 C ATOM 222 NE ARG A 13 -0.487 -0.201 -6.040 1.00 0.00 N ATOM 223 CZ ARG A 13 -1.311 -1.117 -6.590 1.00 0.00 C ATOM 224 NH1 ARG A 13 -2.111 -1.875 -5.810 1.00 0.00 N ATOM 225 NH2 ARG A 13 -1.324 -1.261 -7.902 1.00 0.00 N ATOM 0 H ARG A 13 1.991 0.705 -2.000 1.00 0.00 H new ATOM 0 HA ARG A 13 -0.886 0.670 -2.327 1.00 0.00 H new ATOM 0 HB2 ARG A 13 1.156 -1.562 -1.962 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -0.541 -1.806 -2.325 1.00 0.00 H new ATOM 0 HG2 ARG A 13 1.613 -0.598 -4.083 1.00 0.00 H new ATOM 0 HG3 ARG A 13 0.508 -1.907 -4.454 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -1.363 -0.033 -4.120 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -0.034 1.072 -4.410 1.00 0.00 H new ATOM 0 HE ARG A 13 0.100 0.351 -6.666 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -2.095 -1.757 -4.797 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -2.731 -2.565 -6.234 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -0.717 -0.684 -8.484 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -1.941 -1.949 -8.333 1.00 0.00 H new ATOM 238 N TYR A 14 0.404 0.571 0.540 1.00 0.00 N ATOM 239 CA TYR A 14 0.180 0.437 1.969 1.00 0.00 C ATOM 240 C TYR A 14 -0.706 1.569 2.493 1.00 0.00 C ATOM 241 O TYR A 14 -1.435 1.391 3.468 1.00 0.00 O ATOM 242 CB TYR A 14 1.558 0.540 2.624 1.00 0.00 C ATOM 243 CG TYR A 14 1.601 1.463 3.843 1.00 0.00 C ATOM 244 CD1 TYR A 14 0.719 1.270 4.886 1.00 0.00 C ATOM 245 CD2 TYR A 14 2.523 2.489 3.899 1.00 0.00 C ATOM 246 CE1 TYR A 14 0.760 2.140 6.033 1.00 0.00 C ATOM 247 CE2 TYR A 14 2.563 3.359 5.046 1.00 0.00 C ATOM 248 CZ TYR A 14 1.680 3.141 6.057 1.00 0.00 C ATOM 249 OH TYR A 14 1.718 3.962 7.141 1.00 0.00 O ATOM 0 H TYR A 14 1.216 1.134 0.287 1.00 0.00 H new ATOM 0 HA TYR A 14 -0.319 -0.506 2.192 1.00 0.00 H new ATOM 0 HB2 TYR A 14 1.881 -0.457 2.924 1.00 0.00 H new ATOM 0 HB3 TYR A 14 2.274 0.898 1.885 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -0.002 0.467 4.842 1.00 0.00 H new ATOM 0 HD2 TYR A 14 3.214 2.639 3.083 1.00 0.00 H new ATOM 0 HE1 TYR A 14 0.075 2.000 6.856 1.00 0.00 H new ATOM 0 HE2 TYR A 14 3.278 4.166 5.102 1.00 0.00 H new ATOM 0 HH TYR A 14 2.425 4.630 7.021 1.00 0.00 H new ATOM 259 N VAL A 15 -0.614 2.708 1.825 1.00 0.00 N ATOM 260 CA VAL A 15 -1.398 3.870 2.211 1.00 0.00 C ATOM 261 C VAL A 15 -2.695 3.896 1.400 1.00 0.00 C ATOM 262 O VAL A 15 -3.674 4.519 1.809 1.00 0.00 O ATOM 263 CB VAL A 15 -0.564 5.142 2.047 1.00 0.00 C ATOM 264 CG1 VAL A 15 -1.063 6.248 2.979 1.00 0.00 C ATOM 265 CG2 VAL A 15 0.921 4.858 2.280 1.00 0.00 C ATOM 0 H VAL A 15 -0.008 2.852 1.017 1.00 0.00 H new ATOM 0 HA VAL A 15 -1.674 3.813 3.264 1.00 0.00 H new ATOM 0 HB VAL A 15 -0.681 5.490 1.021 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -0.453 7.141 2.843 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -2.102 6.479 2.746 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -0.989 5.913 4.014 1.00 0.00 H new ATOM 0 HG21 VAL A 15 1.491 5.779 2.157 1.00 0.00 H new ATOM 0 HG22 VAL A 15 1.064 4.475 3.290 1.00 0.00 H new ATOM 0 HG23 VAL A 15 1.267 4.118 1.559 1.00 0.00 H new ATOM 275 N ARG A 16 -2.661 3.212 0.266 1.00 0.00 N ATOM 276 CA ARG A 16 -3.822 3.150 -0.605 1.00 0.00 C ATOM 277 C ARG A 16 -4.699 1.952 -0.237 1.00 0.00 C ATOM 278 O ARG A 16 -5.884 1.921 -0.563 1.00 0.00 O ATOM 279 CB ARG A 16 -3.403 3.034 -2.073 1.00 0.00 C ATOM 280 CG ARG A 16 -3.493 4.390 -2.777 1.00 0.00 C ATOM 281 CD ARG A 16 -4.562 4.369 -3.871 1.00 0.00 C ATOM 282 NE ARG A 16 -4.394 5.537 -4.764 1.00 0.00 N ATOM 283 CZ ARG A 16 -5.066 5.707 -5.922 1.00 0.00 C ATOM 284 NH1 ARG A 16 -5.959 4.783 -6.339 1.00 0.00 N ATOM 285 NH2 ARG A 16 -4.837 6.790 -6.643 1.00 0.00 N ATOM 0 H ARG A 16 -1.848 2.696 -0.070 1.00 0.00 H new ATOM 0 HA ARG A 16 -4.387 4.073 -0.471 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -2.383 2.655 -2.135 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -4.043 2.313 -2.582 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -3.727 5.167 -2.049 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -2.526 4.643 -3.213 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -4.487 3.447 -4.447 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -5.555 4.384 -3.421 1.00 0.00 H new ATOM 0 HE ARG A 16 -3.729 6.259 -4.487 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -6.130 3.949 -5.777 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -6.462 4.920 -7.216 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -4.161 7.483 -6.322 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -5.337 6.933 -7.521 1.00 0.00 H new ATOM 298 N LYS A 17 -4.082 0.994 0.440 1.00 0.00 N ATOM 299 CA LYS A 17 -4.792 -0.204 0.857 1.00 0.00 C ATOM 300 C LYS A 17 -5.479 0.058 2.199 1.00 0.00 C ATOM 301 O LYS A 17 -6.456 -0.607 2.539 1.00 0.00 O ATOM 302 CB LYS A 17 -3.848 -1.407 0.874 1.00 0.00 C ATOM 303 CG LYS A 17 -4.528 -2.629 1.497 1.00 0.00 C ATOM 304 CD LYS A 17 -4.249 -2.704 2.999 1.00 0.00 C ATOM 305 CE LYS A 17 -5.079 -3.809 3.657 1.00 0.00 C ATOM 306 NZ LYS A 17 -6.155 -3.225 4.487 1.00 0.00 N ATOM 0 H LYS A 17 -3.099 1.023 0.710 1.00 0.00 H new ATOM 0 HA LYS A 17 -5.575 -0.453 0.140 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -3.533 -1.641 -0.143 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -2.948 -1.160 1.438 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -5.603 -2.579 1.325 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -4.170 -3.536 1.011 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -3.189 -2.892 3.166 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -4.480 -1.745 3.464 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -5.511 -4.452 2.891 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -4.436 -4.436 4.274 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -6.955 -3.887 4.534 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -5.796 -3.048 5.447 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -6.472 -2.329 4.065 1.00 0.00 H new ATOM 320 N MET A 18 -4.941 1.027 2.924 1.00 0.00 N ATOM 321 CA MET A 18 -5.492 1.385 4.221 1.00 0.00 C ATOM 322 C MET A 18 -6.811 2.145 4.067 1.00 0.00 C ATOM 323 O MET A 18 -7.762 1.900 4.808 1.00 0.00 O ATOM 324 CB MET A 18 -4.487 2.255 4.978 1.00 0.00 C ATOM 325 CG MET A 18 -4.274 1.736 6.401 1.00 0.00 C ATOM 326 SD MET A 18 -4.425 3.076 7.570 1.00 0.00 S ATOM 327 CE MET A 18 -5.191 2.214 8.932 1.00 0.00 C ATOM 0 H MET A 18 -4.130 1.576 2.639 1.00 0.00 H new ATOM 0 HA MET A 18 -5.687 0.468 4.778 1.00 0.00 H new ATOM 0 HB2 MET A 18 -3.536 2.266 4.445 1.00 0.00 H new ATOM 0 HB3 MET A 18 -4.845 3.284 5.012 1.00 0.00 H new ATOM 0 HG2 MET A 18 -5.006 0.961 6.627 1.00 0.00 H new ATOM 0 HG3 MET A 18 -3.289 1.278 6.486 1.00 0.00 H new ATOM 0 HE1 MET A 18 -5.358 2.909 9.755 1.00 0.00 H new ATOM 0 HE2 MET A 18 -6.145 1.798 8.609 1.00 0.00 H new ATOM 0 HE3 MET A 18 -4.538 1.407 9.265 1.00 0.00 H new ATOM 337 N ARG A 19 -6.827 3.049 3.099 1.00 0.00 N ATOM 338 CA ARG A 19 -8.014 3.845 2.839 1.00 0.00 C ATOM 339 C ARG A 19 -9.004 3.056 1.978 1.00 0.00 C ATOM 340 O ARG A 19 -10.182 2.956 2.316 1.00 0.00 O ATOM 341 CB ARG A 19 -7.657 5.150 2.124 1.00 0.00 C ATOM 342 CG ARG A 19 -7.890 6.356 3.037 1.00 0.00 C ATOM 343 CD ARG A 19 -6.581 6.819 3.679 1.00 0.00 C ATOM 344 NE ARG A 19 -6.684 8.243 4.068 1.00 0.00 N ATOM 345 CZ ARG A 19 -5.623 9.029 4.352 1.00 0.00 C ATOM 346 NH1 ARG A 19 -4.369 8.534 4.294 1.00 0.00 N ATOM 347 NH2 ARG A 19 -5.832 10.288 4.687 1.00 0.00 N ATOM 0 H ARG A 19 -6.037 3.248 2.485 1.00 0.00 H new ATOM 0 HA ARG A 19 -8.470 4.083 3.800 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -6.614 5.123 1.810 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -8.259 5.251 1.221 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -8.326 7.173 2.462 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -8.608 6.095 3.814 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -6.360 6.209 4.555 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -5.756 6.683 2.980 1.00 0.00 H new ATOM 0 HE ARG A 19 -7.615 8.657 4.125 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -4.217 7.559 4.034 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -3.573 9.134 4.510 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -6.783 10.654 4.728 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -5.042 10.896 4.905 1.00 0.00 H new