USER MOD reduce.3.24.130724 H: found=0, std=0, add=150, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 151 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 8 THR OG1 : rot 180:sc= 0.0652 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 75 N ARG A 6 9.243 1.273 0.517 1.00 0.00 N ATOM 76 CA ARG A 6 8.326 1.890 1.467 1.00 0.00 C ATOM 77 C ARG A 6 7.066 2.385 0.764 1.00 0.00 C ATOM 78 O ARG A 6 5.949 2.077 1.180 1.00 0.00 O ATOM 79 CB ARG A 6 9.013 3.047 2.190 1.00 0.00 C ATOM 80 CG ARG A 6 9.125 2.847 3.693 1.00 0.00 C ATOM 81 CD ARG A 6 9.785 4.040 4.365 1.00 0.00 C ATOM 82 NE ARG A 6 10.610 3.641 5.503 1.00 0.00 N ATOM 83 CZ ARG A 6 11.542 4.418 6.051 1.00 0.00 C ATOM 84 NH1 ARG A 6 11.769 5.634 5.569 1.00 0.00 N ATOM 85 NH2 ARG A 6 12.248 3.978 7.083 1.00 0.00 N ATOM 0 HA ARG A 6 8.036 1.136 2.199 1.00 0.00 H new ATOM 0 HB2 ARG A 6 10.012 3.182 1.775 1.00 0.00 H new ATOM 0 HB3 ARG A 6 8.460 3.966 1.995 1.00 0.00 H new ATOM 0 HG2 ARG A 6 8.132 2.693 4.116 1.00 0.00 H new ATOM 0 HG3 ARG A 6 9.703 1.946 3.899 1.00 0.00 H new ATOM 0 HD2 ARG A 6 10.401 4.570 3.639 1.00 0.00 H new ATOM 0 HD3 ARG A 6 9.017 4.737 4.701 1.00 0.00 H new ATOM 0 HE ARG A 6 10.463 2.713 5.901 1.00 0.00 H new ATOM 0 HH11 ARG A 6 11.228 5.977 4.775 1.00 0.00 H new ATOM 0 HH12 ARG A 6 12.484 6.225 5.993 1.00 0.00 H new ATOM 0 HH21 ARG A 6 12.077 3.045 7.457 1.00 0.00 H new ATOM 0 HH22 ARG A 6 12.962 4.573 7.503 1.00 0.00 H new ATOM 99 N ALA A 7 7.254 3.155 -0.302 1.00 0.00 N ATOM 100 CA ALA A 7 6.135 3.695 -1.063 1.00 0.00 C ATOM 101 C ALA A 7 5.307 2.579 -1.691 1.00 0.00 C ATOM 102 O ALA A 7 4.078 2.642 -1.711 1.00 0.00 O ATOM 103 CB ALA A 7 6.637 4.649 -2.136 1.00 0.00 C ATOM 0 H ALA A 7 8.172 3.419 -0.659 1.00 0.00 H new ATOM 0 HA ALA A 7 5.493 4.245 -0.375 1.00 0.00 H new ATOM 0 HB1 ALA A 7 5.790 5.045 -2.696 1.00 0.00 H new ATOM 0 HB2 ALA A 7 7.178 5.471 -1.668 1.00 0.00 H new ATOM 0 HB3 ALA A 7 7.303 4.116 -2.814 1.00 0.00 H new ATOM 109 N THR A 8 5.986 1.556 -2.202 1.00 0.00 N ATOM 110 CA THR A 8 5.317 0.428 -2.826 1.00 0.00 C ATOM 111 C THR A 8 4.356 -0.246 -1.854 1.00 0.00 C ATOM 112 O THR A 8 3.145 -0.261 -2.073 1.00 0.00 O ATOM 113 CB THR A 8 6.353 -0.571 -3.319 1.00 0.00 C ATOM 114 OG1 THR A 8 7.563 0.082 -3.668 1.00 0.00 O ATOM 115 CG2 THR A 8 5.895 -1.366 -4.519 1.00 0.00 C ATOM 0 H THR A 8 7.004 1.489 -2.194 1.00 0.00 H new ATOM 0 HA THR A 8 4.735 0.795 -3.672 1.00 0.00 H new ATOM 0 HB THR A 8 6.506 -1.258 -2.486 1.00 0.00 H new ATOM 0 HG1 THR A 8 8.214 -0.581 -3.980 1.00 0.00 H new ATOM 0 HG21 THR A 8 6.681 -2.059 -4.818 1.00 0.00 H new ATOM 0 HG22 THR A 8 4.996 -1.926 -4.263 1.00 0.00 H new ATOM 0 HG23 THR A 8 5.677 -0.687 -5.343 1.00 0.00 H new ATOM 123 N ARG A 9 4.903 -0.799 -0.776 1.00 0.00 N ATOM 124 CA ARG A 9 4.091 -1.470 0.232 1.00 0.00 C ATOM 125 C ARG A 9 3.076 -0.503 0.834 1.00 0.00 C ATOM 126 O ARG A 9 1.974 -0.900 1.213 1.00 0.00 O ATOM 127 CB ARG A 9 4.983 -2.048 1.333 1.00 0.00 C ATOM 128 CG ARG A 9 4.678 -3.501 1.662 1.00 0.00 C ATOM 129 CD ARG A 9 3.549 -3.621 2.673 1.00 0.00 C ATOM 130 NE ARG A 9 3.974 -4.311 3.889 1.00 0.00 N ATOM 131 CZ ARG A 9 4.292 -5.603 3.936 1.00 0.00 C ATOM 132 NH1 ARG A 9 4.235 -6.348 2.838 1.00 0.00 N ATOM 133 NH2 ARG A 9 4.668 -6.152 5.083 1.00 0.00 N ATOM 0 H ARG A 9 5.904 -0.796 -0.579 1.00 0.00 H new ATOM 0 HA ARG A 9 3.551 -2.285 -0.249 1.00 0.00 H new ATOM 0 HB2 ARG A 9 6.026 -1.965 1.026 1.00 0.00 H new ATOM 0 HB3 ARG A 9 4.868 -1.448 2.235 1.00 0.00 H new ATOM 0 HG2 ARG A 9 4.408 -4.032 0.749 1.00 0.00 H new ATOM 0 HG3 ARG A 9 5.573 -3.981 2.057 1.00 0.00 H new ATOM 0 HD2 ARG A 9 3.185 -2.626 2.929 1.00 0.00 H new ATOM 0 HD3 ARG A 9 2.715 -4.160 2.223 1.00 0.00 H new ATOM 0 HE ARG A 9 4.030 -3.771 4.753 1.00 0.00 H new ATOM 0 HH11 ARG A 9 3.947 -5.931 1.953 1.00 0.00 H new ATOM 0 HH12 ARG A 9 4.480 -7.337 2.880 1.00 0.00 H new ATOM 0 HH21 ARG A 9 4.714 -5.584 5.929 1.00 0.00 H new ATOM 0 HH22 ARG A 9 4.912 -7.142 5.119 1.00 0.00 H new ATOM 147 N LEU A 10 3.456 0.768 0.913 1.00 0.00 N ATOM 148 CA LEU A 10 2.582 1.795 1.462 1.00 0.00 C ATOM 149 C LEU A 10 1.380 2.023 0.552 1.00 0.00 C ATOM 150 O LEU A 10 0.237 2.043 1.009 1.00 0.00 O ATOM 151 CB LEU A 10 3.356 3.102 1.646 1.00 0.00 C ATOM 152 CG LEU A 10 4.158 3.203 2.944 1.00 0.00 C ATOM 153 CD1 LEU A 10 5.202 4.304 2.841 1.00 0.00 C ATOM 154 CD2 LEU A 10 3.231 3.453 4.124 1.00 0.00 C ATOM 0 H LEU A 10 4.365 1.111 0.603 1.00 0.00 H new ATOM 0 HA LEU A 10 2.221 1.456 2.433 1.00 0.00 H new ATOM 0 HB2 LEU A 10 4.039 3.224 0.805 1.00 0.00 H new ATOM 0 HB3 LEU A 10 2.651 3.932 1.607 1.00 0.00 H new ATOM 0 HG LEU A 10 4.673 2.256 3.106 1.00 0.00 H new ATOM 0 HD11 LEU A 10 5.763 4.362 3.774 1.00 0.00 H new ATOM 0 HD12 LEU A 10 5.884 4.083 2.020 1.00 0.00 H new ATOM 0 HD13 LEU A 10 4.708 5.258 2.655 1.00 0.00 H new ATOM 0 HD21 LEU A 10 3.818 3.522 5.040 1.00 0.00 H new ATOM 0 HD22 LEU A 10 2.689 4.386 3.969 1.00 0.00 H new ATOM 0 HD23 LEU A 10 2.521 2.630 4.210 1.00 0.00 H new ATOM 166 N LYS A 11 1.647 2.191 -0.739 1.00 0.00 N ATOM 167 CA LYS A 11 0.588 2.413 -1.716 1.00 0.00 C ATOM 168 C LYS A 11 -0.365 1.223 -1.757 1.00 0.00 C ATOM 169 O LYS A 11 -1.585 1.391 -1.742 1.00 0.00 O ATOM 170 CB LYS A 11 1.188 2.655 -3.104 1.00 0.00 C ATOM 171 CG LYS A 11 0.730 3.954 -3.747 1.00 0.00 C ATOM 172 CD LYS A 11 1.672 5.100 -3.416 1.00 0.00 C ATOM 173 CE LYS A 11 1.565 6.221 -4.437 1.00 0.00 C ATOM 174 NZ LYS A 11 0.268 6.945 -4.335 1.00 0.00 N ATOM 0 H LYS A 11 2.588 2.178 -1.133 1.00 0.00 H new ATOM 0 HA LYS A 11 0.025 3.297 -1.416 1.00 0.00 H new ATOM 0 HB2 LYS A 11 2.275 2.662 -3.024 1.00 0.00 H new ATOM 0 HB3 LYS A 11 0.922 1.823 -3.756 1.00 0.00 H new ATOM 0 HG2 LYS A 11 0.675 3.827 -4.828 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -0.275 4.197 -3.403 1.00 0.00 H new ATOM 0 HD2 LYS A 11 1.441 5.487 -2.423 1.00 0.00 H new ATOM 0 HD3 LYS A 11 2.697 4.732 -3.384 1.00 0.00 H new ATOM 0 HE2 LYS A 11 2.385 6.924 -4.291 1.00 0.00 H new ATOM 0 HE3 LYS A 11 1.673 5.809 -5.440 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 0.235 7.701 -5.048 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -0.515 6.280 -4.499 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 0.176 7.360 -3.386 1.00 0.00 H new ATOM 188 N ARG A 12 0.201 0.021 -1.808 1.00 0.00 N ATOM 189 CA ARG A 12 -0.597 -1.199 -1.850 1.00 0.00 C ATOM 190 C ARG A 12 -1.496 -1.304 -0.623 1.00 0.00 C ATOM 191 O ARG A 12 -2.653 -1.712 -0.721 1.00 0.00 O ATOM 192 CB ARG A 12 0.314 -2.426 -1.934 1.00 0.00 C ATOM 193 CG ARG A 12 -0.279 -3.570 -2.741 1.00 0.00 C ATOM 194 CD ARG A 12 0.787 -4.575 -3.150 1.00 0.00 C ATOM 195 NE ARG A 12 0.215 -5.884 -3.456 1.00 0.00 N ATOM 196 CZ ARG A 12 0.925 -7.009 -3.508 1.00 0.00 C ATOM 197 NH1 ARG A 12 2.232 -6.989 -3.277 1.00 0.00 N ATOM 198 NH2 ARG A 12 0.326 -8.157 -3.793 1.00 0.00 N ATOM 0 H ARG A 12 1.209 -0.134 -1.821 1.00 0.00 H new ATOM 0 HA ARG A 12 -1.228 -1.160 -2.738 1.00 0.00 H new ATOM 0 HB2 ARG A 12 1.265 -2.133 -2.380 1.00 0.00 H new ATOM 0 HB3 ARG A 12 0.530 -2.778 -0.925 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -1.047 -4.072 -2.153 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -0.768 -3.174 -3.631 1.00 0.00 H new ATOM 0 HD2 ARG A 12 1.323 -4.201 -4.022 1.00 0.00 H new ATOM 0 HD3 ARG A 12 1.517 -4.677 -2.347 1.00 0.00 H new ATOM 0 HE ARG A 12 -0.787 -5.939 -3.641 1.00 0.00 H new ATOM 0 HH11 ARG A 12 2.698 -6.108 -3.058 1.00 0.00 H new ATOM 0 HH12 ARG A 12 2.770 -7.854 -3.318 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -0.678 -8.178 -3.972 1.00 0.00 H new ATOM 0 HH22 ARG A 12 0.869 -9.019 -3.833 1.00 0.00 H new ATOM 212 N MET A 13 -0.955 -0.933 0.533 1.00 0.00 N ATOM 213 CA MET A 13 -1.706 -0.987 1.781 1.00 0.00 C ATOM 214 C MET A 13 -2.865 0.006 1.766 1.00 0.00 C ATOM 215 O MET A 13 -3.952 -0.287 2.265 1.00 0.00 O ATOM 216 CB MET A 13 -0.784 -0.696 2.967 1.00 0.00 C ATOM 217 CG MET A 13 -1.014 -1.616 4.156 1.00 0.00 C ATOM 218 SD MET A 13 -2.020 -0.851 5.442 1.00 0.00 S ATOM 219 CE MET A 13 -3.354 -2.037 5.579 1.00 0.00 C ATOM 0 H MET A 13 0.001 -0.592 0.631 1.00 0.00 H new ATOM 0 HA MET A 13 -2.116 -1.991 1.885 1.00 0.00 H new ATOM 0 HB2 MET A 13 0.252 -0.788 2.642 1.00 0.00 H new ATOM 0 HB3 MET A 13 -0.928 0.337 3.284 1.00 0.00 H new ATOM 0 HG2 MET A 13 -1.501 -2.530 3.815 1.00 0.00 H new ATOM 0 HG3 MET A 13 -0.052 -1.906 4.577 1.00 0.00 H new ATOM 0 HE1 MET A 13 -4.061 -1.703 6.338 1.00 0.00 H new ATOM 0 HE2 MET A 13 -3.865 -2.123 4.620 1.00 0.00 H new ATOM 0 HE3 MET A 13 -2.949 -3.009 5.863 1.00 0.00 H new ATOM 229 N SER A 14 -2.625 1.183 1.197 1.00 0.00 N ATOM 230 CA SER A 14 -3.647 2.219 1.124 1.00 0.00 C ATOM 231 C SER A 14 -4.706 1.877 0.083 1.00 0.00 C ATOM 232 O SER A 14 -5.892 1.787 0.399 1.00 0.00 O ATOM 233 CB SER A 14 -3.012 3.573 0.800 1.00 0.00 C ATOM 234 OG SER A 14 -3.596 4.608 1.571 1.00 0.00 O ATOM 0 H SER A 14 -1.731 1.442 0.780 1.00 0.00 H new ATOM 0 HA SER A 14 -4.133 2.277 2.098 1.00 0.00 H new ATOM 0 HB2 SER A 14 -1.940 3.531 0.994 1.00 0.00 H new ATOM 0 HB3 SER A 14 -3.136 3.792 -0.261 1.00 0.00 H new ATOM 0 HG SER A 14 -3.172 5.462 1.347 1.00 0.00 H new ATOM 240 N GLU A 15 -4.273 1.686 -1.158 1.00 0.00 N ATOM 241 CA GLU A 15 -5.186 1.353 -2.243 1.00 0.00 C ATOM 242 C GLU A 15 -6.066 0.168 -1.858 1.00 0.00 C ATOM 243 O GLU A 15 -7.250 0.125 -2.193 1.00 0.00 O ATOM 244 CB GLU A 15 -4.403 1.040 -3.518 1.00 0.00 C ATOM 245 CG GLU A 15 -3.321 -0.010 -3.330 1.00 0.00 C ATOM 246 CD GLU A 15 -3.636 -1.309 -4.047 1.00 0.00 C ATOM 247 OE1 GLU A 15 -4.829 -1.673 -4.119 1.00 0.00 O ATOM 248 OE2 GLU A 15 -2.690 -1.961 -4.538 1.00 0.00 O ATOM 0 H GLU A 15 -3.294 1.756 -1.437 1.00 0.00 H new ATOM 0 HA GLU A 15 -5.828 2.214 -2.430 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -5.098 0.699 -4.286 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -3.945 1.958 -3.887 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -2.372 0.382 -3.697 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -3.194 -0.209 -2.266 1.00 0.00 H new ATOM 255 N TYR A 16 -5.481 -0.783 -1.137 1.00 0.00 N ATOM 256 CA TYR A 16 -6.212 -1.958 -0.688 1.00 0.00 C ATOM 257 C TYR A 16 -7.277 -1.555 0.324 1.00 0.00 C ATOM 258 O TYR A 16 -8.461 -1.833 0.142 1.00 0.00 O ATOM 259 CB TYR A 16 -5.257 -2.973 -0.060 1.00 0.00 C ATOM 260 CG TYR A 16 -5.875 -4.336 0.153 1.00 0.00 C ATOM 261 CD1 TYR A 16 -6.599 -4.619 1.305 1.00 0.00 C ATOM 262 CD2 TYR A 16 -5.735 -5.340 -0.797 1.00 0.00 C ATOM 263 CE1 TYR A 16 -7.166 -5.864 1.503 1.00 0.00 C ATOM 264 CE2 TYR A 16 -6.298 -6.587 -0.606 1.00 0.00 C ATOM 265 CZ TYR A 16 -7.012 -6.844 0.545 1.00 0.00 C ATOM 266 OH TYR A 16 -7.575 -8.085 0.739 1.00 0.00 O ATOM 0 H TYR A 16 -4.502 -0.761 -0.852 1.00 0.00 H new ATOM 0 HA TYR A 16 -6.694 -2.418 -1.551 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -4.380 -3.077 -0.699 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -4.910 -2.587 0.898 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -6.721 -3.854 2.058 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -5.177 -5.142 -1.700 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -7.727 -6.068 2.403 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -6.179 -7.357 -1.354 1.00 0.00 H new ATOM 0 HH TYR A 16 -7.374 -8.659 -0.030 1.00 0.00 H new ATOM 276 N ALA A 17 -6.840 -0.886 1.387 1.00 0.00 N ATOM 277 CA ALA A 17 -7.745 -0.426 2.435 1.00 0.00 C ATOM 278 C ALA A 17 -8.903 0.370 1.845 1.00 0.00 C ATOM 279 O ALA A 17 -10.060 0.166 2.212 1.00 0.00 O ATOM 280 CB ALA A 17 -6.984 0.417 3.448 1.00 0.00 C ATOM 0 H ALA A 17 -5.860 -0.650 1.545 1.00 0.00 H new ATOM 0 HA ALA A 17 -8.159 -1.299 2.940 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -7.668 0.756 4.226 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -6.191 -0.181 3.897 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -6.547 1.281 2.947 1.00 0.00 H new ATOM 286 N ALA A 18 -8.583 1.272 0.925 1.00 0.00 N ATOM 287 CA ALA A 18 -9.596 2.094 0.276 1.00 0.00 C ATOM 288 C ALA A 18 -10.616 1.225 -0.447 1.00 0.00 C ATOM 289 O ALA A 18 -11.794 1.199 -0.089 1.00 0.00 O ATOM 290 CB ALA A 18 -8.943 3.058 -0.701 1.00 0.00 C ATOM 0 H ALA A 18 -7.629 1.453 0.612 1.00 0.00 H new ATOM 0 HA ALA A 18 -10.116 2.666 1.044 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -9.710 3.667 -1.179 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -8.249 3.705 -0.165 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -8.401 2.495 -1.460 1.00 0.00 H new ATOM 296 N LYS A 19 -10.150 0.512 -1.467 1.00 0.00 N ATOM 297 CA LYS A 19 -11.013 -0.367 -2.251 1.00 0.00 C ATOM 298 C LYS A 19 -11.831 -1.287 -1.347 1.00 0.00 C ATOM 299 O LYS A 19 -13.032 -1.463 -1.549 1.00 0.00 O ATOM 300 CB LYS A 19 -10.176 -1.202 -3.221 1.00 0.00 C ATOM 301 CG LYS A 19 -10.980 -1.789 -4.370 1.00 0.00 C ATOM 302 CD LYS A 19 -10.106 -2.041 -5.589 1.00 0.00 C ATOM 303 CE LYS A 19 -10.801 -2.944 -6.595 1.00 0.00 C ATOM 304 NZ LYS A 19 -9.867 -3.419 -7.652 1.00 0.00 N ATOM 0 H LYS A 19 -9.177 0.525 -1.771 1.00 0.00 H new ATOM 0 HA LYS A 19 -11.703 0.259 -2.817 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -9.378 -0.580 -3.627 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -9.699 -2.013 -2.671 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -11.442 -2.724 -4.052 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -11.789 -1.108 -4.635 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -9.857 -1.091 -6.062 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -9.167 -2.497 -5.277 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -11.230 -3.802 -6.077 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -11.628 -2.404 -7.057 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -10.379 -4.032 -8.318 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -9.477 -2.602 -8.163 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -9.091 -3.956 -7.214 1.00 0.00 H new ATOM 318 N ARG A 20 -11.172 -1.871 -0.350 1.00 0.00 N ATOM 319 CA ARG A 20 -11.840 -2.771 0.581 1.00 0.00 C ATOM 320 C ARG A 20 -12.869 -2.021 1.419 1.00 0.00 C ATOM 321 O ARG A 20 -14.036 -2.406 1.481 1.00 0.00 O ATOM 322 CB ARG A 20 -10.818 -3.455 1.488 1.00 0.00 C ATOM 323 CG ARG A 20 -10.557 -4.908 1.123 1.00 0.00 C ATOM 324 CD ARG A 20 -11.130 -5.859 2.162 1.00 0.00 C ATOM 325 NE ARG A 20 -11.558 -7.124 1.569 1.00 0.00 N ATOM 326 CZ ARG A 20 -11.738 -8.245 2.263 1.00 0.00 C ATOM 327 NH1 ARG A 20 -11.532 -8.264 3.574 1.00 0.00 N ATOM 328 NH2 ARG A 20 -12.127 -9.352 1.644 1.00 0.00 N ATOM 0 H ARG A 20 -10.178 -1.736 -0.167 1.00 0.00 H new ATOM 0 HA ARG A 20 -12.360 -3.533 0.001 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -9.879 -2.904 1.444 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -11.169 -3.405 2.519 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -10.998 -5.124 0.150 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -9.484 -5.073 1.031 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -10.380 -6.053 2.928 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -11.977 -5.386 2.658 1.00 0.00 H new ATOM 0 HE ARG A 20 -11.729 -7.149 0.564 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -11.234 -7.416 4.056 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -11.672 -9.127 4.100 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -12.288 -9.343 0.637 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -12.265 -10.212 2.175 1.00 0.00 H new ATOM 342 N LEU A 21 -12.425 -0.948 2.062 1.00 0.00 N ATOM 343 CA LEU A 21 -13.304 -0.138 2.898 1.00 0.00 C ATOM 344 C LEU A 21 -14.509 0.359 2.105 1.00 0.00 C ATOM 345 O LEU A 21 -15.606 -0.190 2.213 1.00 0.00 O ATOM 346 CB LEU A 21 -12.534 1.050 3.478 1.00 0.00 C ATOM 347 CG LEU A 21 -11.760 0.756 4.764 1.00 0.00 C ATOM 348 CD1 LEU A 21 -10.635 1.762 4.951 1.00 0.00 C ATOM 349 CD2 LEU A 21 -12.697 0.771 5.963 1.00 0.00 C ATOM 0 H LEU A 21 -11.461 -0.618 2.021 1.00 0.00 H new ATOM 0 HA LEU A 21 -13.666 -0.763 3.714 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -11.833 1.411 2.725 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -13.238 1.859 3.673 1.00 0.00 H new ATOM 0 HG LEU A 21 -11.320 -0.238 4.683 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -10.095 1.537 5.871 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -9.950 1.704 4.105 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -11.052 2.767 5.011 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -12.131 0.560 6.870 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -13.165 1.752 6.047 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -13.468 0.012 5.832 1.00 0.00 H new