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= 0.104 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 9.459 0.785 0.119 1.00 0.00 N ATOM 76 CA ARG A 6 8.539 1.087 1.209 1.00 0.00 C ATOM 77 C ARG A 6 7.241 1.686 0.675 1.00 0.00 C ATOM 78 O ARG A 6 6.149 1.278 1.069 1.00 0.00 O ATOM 79 CB ARG A 6 9.191 2.048 2.202 1.00 0.00 C ATOM 80 CG ARG A 6 9.334 1.473 3.602 1.00 0.00 C ATOM 81 CD ARG A 6 9.566 2.566 4.633 1.00 0.00 C ATOM 82 NE ARG A 6 10.979 2.696 4.985 1.00 0.00 N ATOM 83 CZ ARG A 6 11.501 3.771 5.570 1.00 0.00 C ATOM 84 NH1 ARG A 6 10.733 4.811 5.870 1.00 0.00 N ATOM 85 NH2 ARG A 6 12.795 3.806 5.856 1.00 0.00 N ATOM 0 HA ARG A 6 8.302 0.155 1.722 1.00 0.00 H new ATOM 0 HB2 ARG A 6 10.177 2.327 1.831 1.00 0.00 H new ATOM 0 HB3 ARG A 6 8.599 2.962 2.252 1.00 0.00 H new ATOM 0 HG2 ARG A 6 8.435 0.913 3.860 1.00 0.00 H new ATOM 0 HG3 ARG A 6 10.165 0.769 3.624 1.00 0.00 H new ATOM 0 HD2 ARG A 6 9.201 3.516 4.243 1.00 0.00 H new ATOM 0 HD3 ARG A 6 8.988 2.347 5.530 1.00 0.00 H new ATOM 0 HE ARG A 6 11.601 1.917 4.769 1.00 0.00 H new ATOM 0 HH11 ARG A 6 9.737 4.789 5.652 1.00 0.00 H new ATOM 0 HH12 ARG A 6 11.139 5.632 6.318 1.00 0.00 H new ATOM 0 HH21 ARG A 6 13.390 3.009 5.628 1.00 0.00 H new ATOM 0 HH22 ARG A 6 13.196 4.630 6.304 1.00 0.00 H new ATOM 99 N ALA A 7 7.371 2.657 -0.223 1.00 0.00 N ATOM 100 CA ALA A 7 6.211 3.313 -0.812 1.00 0.00 C ATOM 101 C ALA A 7 5.357 2.324 -1.597 1.00 0.00 C ATOM 102 O ALA A 7 4.129 2.375 -1.548 1.00 0.00 O ATOM 103 CB ALA A 7 6.654 4.458 -1.711 1.00 0.00 C ATOM 0 H ALA A 7 8.269 3.007 -0.558 1.00 0.00 H new ATOM 0 HA ALA A 7 5.602 3.713 -0.001 1.00 0.00 H new ATOM 0 HB1 ALA A 7 5.778 4.940 -2.145 1.00 0.00 H new ATOM 0 HB2 ALA A 7 7.215 5.185 -1.124 1.00 0.00 H new ATOM 0 HB3 ALA A 7 7.287 4.070 -2.509 1.00 0.00 H new ATOM 109 N THR A 8 6.015 1.423 -2.320 1.00 0.00 N ATOM 110 CA THR A 8 5.322 0.423 -3.113 1.00 0.00 C ATOM 111 C THR A 8 4.395 -0.423 -2.246 1.00 0.00 C ATOM 112 O THR A 8 3.174 -0.373 -2.394 1.00 0.00 O ATOM 113 CB THR A 8 6.338 -0.465 -3.816 1.00 0.00 C ATOM 114 OG1 THR A 8 7.534 0.249 -4.083 1.00 0.00 O ATOM 115 CG2 THR A 8 5.836 -1.031 -5.123 1.00 0.00 C ATOM 0 H THR A 8 7.032 1.368 -2.371 1.00 0.00 H new ATOM 0 HA THR A 8 4.710 0.935 -3.856 1.00 0.00 H new ATOM 0 HB THR A 8 6.520 -1.292 -3.129 1.00 0.00 H new ATOM 0 HG1 THR A 8 8.174 -0.341 -4.534 1.00 0.00 H new ATOM 0 HG21 THR A 8 6.610 -1.654 -5.571 1.00 0.00 H new ATOM 0 HG22 THR A 8 4.946 -1.633 -4.941 1.00 0.00 H new ATOM 0 HG23 THR A 8 5.589 -0.215 -5.802 1.00 0.00 H new ATOM 123 N ARG A 9 4.981 -1.196 -1.338 1.00 0.00 N ATOM 124 CA ARG A 9 4.204 -2.048 -0.445 1.00 0.00 C ATOM 125 C ARG A 9 3.225 -1.215 0.377 1.00 0.00 C ATOM 126 O ARG A 9 2.126 -1.666 0.700 1.00 0.00 O ATOM 127 CB ARG A 9 5.135 -2.834 0.484 1.00 0.00 C ATOM 128 CG ARG A 9 4.968 -4.341 0.380 1.00 0.00 C ATOM 129 CD ARG A 9 5.949 -5.073 1.281 1.00 0.00 C ATOM 130 NE ARG A 9 5.647 -6.499 1.378 1.00 0.00 N ATOM 131 CZ ARG A 9 5.972 -7.392 0.446 1.00 0.00 C ATOM 132 NH1 ARG A 9 6.608 -7.010 -0.655 1.00 0.00 N ATOM 133 NH2 ARG A 9 5.662 -8.670 0.614 1.00 0.00 N ATOM 0 H ARG A 9 5.990 -1.250 -1.201 1.00 0.00 H new ATOM 0 HA ARG A 9 3.635 -2.752 -1.053 1.00 0.00 H new ATOM 0 HB2 ARG A 9 6.168 -2.575 0.253 1.00 0.00 H new ATOM 0 HB3 ARG A 9 4.951 -2.527 1.514 1.00 0.00 H new ATOM 0 HG2 ARG A 9 3.949 -4.615 0.652 1.00 0.00 H new ATOM 0 HG3 ARG A 9 5.118 -4.654 -0.653 1.00 0.00 H new ATOM 0 HD2 ARG A 9 6.961 -4.942 0.897 1.00 0.00 H new ATOM 0 HD3 ARG A 9 5.927 -4.630 2.276 1.00 0.00 H new ATOM 0 HE ARG A 9 5.158 -6.830 2.210 1.00 0.00 H new ATOM 0 HH11 ARG A 9 6.850 -6.028 -0.790 1.00 0.00 H new ATOM 0 HH12 ARG A 9 6.855 -7.698 -1.366 1.00 0.00 H new ATOM 0 HH21 ARG A 9 5.174 -8.970 1.458 1.00 0.00 H new ATOM 0 HH22 ARG A 9 5.911 -9.354 -0.101 1.00 0.00 H new ATOM 147 N LEU A 10 3.635 0.005 0.709 1.00 0.00 N ATOM 148 CA LEU A 10 2.800 0.907 1.490 1.00 0.00 C ATOM 149 C LEU A 10 1.559 1.313 0.702 1.00 0.00 C ATOM 150 O LEU A 10 0.447 1.311 1.231 1.00 0.00 O ATOM 151 CB LEU A 10 3.598 2.150 1.890 1.00 0.00 C ATOM 152 CG LEU A 10 4.482 1.981 3.126 1.00 0.00 C ATOM 153 CD1 LEU A 10 5.507 3.102 3.206 1.00 0.00 C ATOM 154 CD2 LEU A 10 3.632 1.941 4.387 1.00 0.00 C ATOM 0 H LEU A 10 4.542 0.391 0.448 1.00 0.00 H new ATOM 0 HA LEU A 10 2.480 0.384 2.391 1.00 0.00 H new ATOM 0 HB2 LEU A 10 4.227 2.445 1.050 1.00 0.00 H new ATOM 0 HB3 LEU A 10 2.901 2.968 2.070 1.00 0.00 H new ATOM 0 HG LEU A 10 5.016 1.034 3.042 1.00 0.00 H new ATOM 0 HD11 LEU A 10 6.127 2.965 4.092 1.00 0.00 H new ATOM 0 HD12 LEU A 10 6.136 3.084 2.316 1.00 0.00 H new ATOM 0 HD13 LEU A 10 4.993 4.061 3.267 1.00 0.00 H new ATOM 0 HD21 LEU A 10 4.277 1.820 5.257 1.00 0.00 H new ATOM 0 HD22 LEU A 10 3.071 2.871 4.477 1.00 0.00 H new ATOM 0 HD23 LEU A 10 2.938 1.103 4.331 1.00 0.00 H new ATOM 166 N LYS A 11 1.756 1.660 -0.566 1.00 0.00 N ATOM 167 CA LYS A 11 0.653 2.065 -1.427 1.00 0.00 C ATOM 168 C LYS A 11 -0.314 0.906 -1.648 1.00 0.00 C ATOM 169 O LYS A 11 -1.529 1.097 -1.686 1.00 0.00 O ATOM 170 CB LYS A 11 1.184 2.572 -2.771 1.00 0.00 C ATOM 171 CG LYS A 11 0.716 3.975 -3.119 1.00 0.00 C ATOM 172 CD LYS A 11 1.515 5.030 -2.369 1.00 0.00 C ATOM 173 CE LYS A 11 0.902 6.412 -2.527 1.00 0.00 C ATOM 174 NZ LYS A 11 0.146 6.827 -1.313 1.00 0.00 N ATOM 0 H LYS A 11 2.670 1.668 -1.019 1.00 0.00 H new ATOM 0 HA LYS A 11 0.115 2.874 -0.933 1.00 0.00 H new ATOM 0 HB2 LYS A 11 2.274 2.556 -2.751 1.00 0.00 H new ATOM 0 HB3 LYS A 11 0.869 1.887 -3.558 1.00 0.00 H new ATOM 0 HG2 LYS A 11 0.815 4.137 -4.192 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -0.342 4.078 -2.877 1.00 0.00 H new ATOM 0 HD2 LYS A 11 1.560 4.770 -1.311 1.00 0.00 H new ATOM 0 HD3 LYS A 11 2.540 5.042 -2.738 1.00 0.00 H new ATOM 0 HE2 LYS A 11 1.690 7.137 -2.729 1.00 0.00 H new ATOM 0 HE3 LYS A 11 0.235 6.417 -3.389 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -0.256 7.775 -1.461 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -0.622 6.149 -1.134 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 0.788 6.848 -0.495 1.00 0.00 H new ATOM 188 N ARG A 12 0.235 -0.296 -1.793 1.00 0.00 N ATOM 189 CA ARG A 12 -0.577 -1.487 -2.008 1.00 0.00 C ATOM 190 C ARG A 12 -1.458 -1.770 -0.795 1.00 0.00 C ATOM 191 O ARG A 12 -2.645 -2.066 -0.932 1.00 0.00 O ATOM 192 CB ARG A 12 0.319 -2.694 -2.299 1.00 0.00 C ATOM 193 CG ARG A 12 0.281 -3.146 -3.750 1.00 0.00 C ATOM 194 CD ARG A 12 1.645 -3.622 -4.222 1.00 0.00 C ATOM 195 NE ARG A 12 2.321 -2.619 -5.042 1.00 0.00 N ATOM 196 CZ ARG A 12 1.926 -2.272 -6.264 1.00 0.00 C ATOM 197 NH1 ARG A 12 0.863 -2.847 -6.814 1.00 0.00 N ATOM 198 NH2 ARG A 12 2.595 -1.348 -6.940 1.00 0.00 N ATOM 0 H ARG A 12 1.240 -0.470 -1.765 1.00 0.00 H new ATOM 0 HA ARG A 12 -1.222 -1.308 -2.868 1.00 0.00 H new ATOM 0 HB2 ARG A 12 1.346 -2.446 -2.031 1.00 0.00 H new ATOM 0 HB3 ARG A 12 0.015 -3.524 -1.661 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -0.445 -3.951 -3.862 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -0.056 -2.323 -4.380 1.00 0.00 H new ATOM 0 HD2 ARG A 12 2.265 -3.861 -3.358 1.00 0.00 H new ATOM 0 HD3 ARG A 12 1.530 -4.542 -4.796 1.00 0.00 H new ATOM 0 HE ARG A 12 3.144 -2.158 -4.655 1.00 0.00 H new ATOM 0 HH11 ARG A 12 0.345 -3.559 -6.299 1.00 0.00 H new ATOM 0 HH12 ARG A 12 0.565 -2.577 -7.751 1.00 0.00 H new ATOM 0 HH21 ARG A 12 3.413 -0.903 -6.523 1.00 0.00 H new ATOM 0 HH22 ARG A 12 2.292 -1.082 -7.877 1.00 0.00 H new ATOM 212 N MET A 13 -0.868 -1.679 0.391 1.00 0.00 N ATOM 213 CA MET A 13 -1.598 -1.927 1.628 1.00 0.00 C ATOM 214 C MET A 13 -2.693 -0.885 1.836 1.00 0.00 C ATOM 215 O MET A 13 -3.798 -1.210 2.272 1.00 0.00 O ATOM 216 CB MET A 13 -0.639 -1.921 2.820 1.00 0.00 C ATOM 217 CG MET A 13 -1.303 -2.292 4.136 1.00 0.00 C ATOM 218 SD MET A 13 -0.146 -3.008 5.320 1.00 0.00 S ATOM 219 CE MET A 13 -0.303 -1.859 6.684 1.00 0.00 C ATOM 0 H MET A 13 0.114 -1.435 0.522 1.00 0.00 H new ATOM 0 HA MET A 13 -2.067 -2.908 1.552 1.00 0.00 H new ATOM 0 HB2 MET A 13 0.175 -2.618 2.624 1.00 0.00 H new ATOM 0 HB3 MET A 13 -0.195 -0.930 2.913 1.00 0.00 H new ATOM 0 HG2 MET A 13 -1.759 -1.403 4.572 1.00 0.00 H new ATOM 0 HG3 MET A 13 -2.108 -3.002 3.945 1.00 0.00 H new ATOM 0 HE1 MET A 13 0.354 -2.168 7.497 1.00 0.00 H new ATOM 0 HE2 MET A 13 -0.023 -0.859 6.352 1.00 0.00 H new ATOM 0 HE3 MET A 13 -1.335 -1.849 7.035 1.00 0.00 H new ATOM 229 N SER A 14 -2.379 0.369 1.526 1.00 0.00 N ATOM 230 CA SER A 14 -3.333 1.458 1.684 1.00 0.00 C ATOM 231 C SER A 14 -4.360 1.460 0.557 1.00 0.00 C ATOM 232 O SER A 14 -5.566 1.464 0.804 1.00 0.00 O ATOM 233 CB SER A 14 -2.604 2.802 1.729 1.00 0.00 C ATOM 234 OG SER A 14 -2.286 3.165 3.062 1.00 0.00 O ATOM 0 H SER A 14 -1.470 0.655 1.163 1.00 0.00 H new ATOM 0 HA SER A 14 -3.860 1.306 2.626 1.00 0.00 H new ATOM 0 HB2 SER A 14 -1.691 2.744 1.137 1.00 0.00 H new ATOM 0 HB3 SER A 14 -3.228 3.573 1.278 1.00 0.00 H new ATOM 0 HG SER A 14 -1.819 4.027 3.064 1.00 0.00 H new ATOM 240 N GLU A 15 -3.876 1.459 -0.680 1.00 0.00 N ATOM 241 CA GLU A 15 -4.753 1.462 -1.844 1.00 0.00 C ATOM 242 C GLU A 15 -5.786 0.343 -1.748 1.00 0.00 C ATOM 243 O GLU A 15 -6.941 0.516 -2.139 1.00 0.00 O ATOM 244 CB GLU A 15 -3.930 1.326 -3.129 1.00 0.00 C ATOM 245 CG GLU A 15 -3.357 -0.064 -3.355 1.00 0.00 C ATOM 246 CD GLU A 15 -4.263 -0.939 -4.198 1.00 0.00 C ATOM 247 OE1 GLU A 15 -5.471 -0.633 -4.285 1.00 0.00 O ATOM 248 OE2 GLU A 15 -3.765 -1.929 -4.774 1.00 0.00 O ATOM 0 H GLU A 15 -2.881 1.456 -0.902 1.00 0.00 H new ATOM 0 HA GLU A 15 -5.286 2.413 -1.870 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -4.558 1.591 -3.980 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -3.111 2.045 -3.101 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -2.386 0.022 -3.842 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -3.188 -0.544 -2.391 1.00 0.00 H new ATOM 255 N TYR A 16 -5.367 -0.798 -1.210 1.00 0.00 N ATOM 256 CA TYR A 16 -6.260 -1.935 -1.047 1.00 0.00 C ATOM 257 C TYR A 16 -7.316 -1.624 0.006 1.00 0.00 C ATOM 258 O TYR A 16 -8.515 -1.747 -0.243 1.00 0.00 O ATOM 259 CB TYR A 16 -5.472 -3.180 -0.641 1.00 0.00 C ATOM 260 CG TYR A 16 -6.195 -4.477 -0.927 1.00 0.00 C ATOM 261 CD1 TYR A 16 -6.664 -4.766 -2.203 1.00 0.00 C ATOM 262 CD2 TYR A 16 -6.409 -5.412 0.078 1.00 0.00 C ATOM 263 CE1 TYR A 16 -7.326 -5.950 -2.468 1.00 0.00 C ATOM 264 CE2 TYR A 16 -7.069 -6.598 -0.180 1.00 0.00 C ATOM 265 CZ TYR A 16 -7.525 -6.862 -1.454 1.00 0.00 C ATOM 266 OH TYR A 16 -8.184 -8.042 -1.715 1.00 0.00 O ATOM 0 H TYR A 16 -4.415 -0.958 -0.880 1.00 0.00 H new ATOM 0 HA TYR A 16 -6.752 -2.128 -2.000 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -4.517 -3.183 -1.167 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -5.248 -3.126 0.424 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -6.509 -4.054 -3.000 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -6.054 -5.208 1.077 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -7.686 -6.159 -3.465 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -7.227 -7.315 0.612 1.00 0.00 H new ATOM 0 HH TYR A 16 -8.240 -8.574 -0.894 1.00 0.00 H new ATOM 276 N ALA A 17 -6.854 -1.209 1.181 1.00 0.00 N ATOM 277 CA ALA A 17 -7.748 -0.864 2.280 1.00 0.00 C ATOM 278 C ALA A 17 -8.716 0.235 1.864 1.00 0.00 C ATOM 279 O ALA A 17 -9.889 0.214 2.230 1.00 0.00 O ATOM 280 CB ALA A 17 -6.942 -0.431 3.496 1.00 0.00 C ATOM 0 H ALA A 17 -5.863 -1.103 1.397 1.00 0.00 H new ATOM 0 HA ALA A 17 -8.330 -1.748 2.542 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -7.620 -0.176 4.310 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -6.290 -1.246 3.809 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -6.338 0.440 3.241 1.00 0.00 H new ATOM 286 N ALA A 18 -8.216 1.189 1.088 1.00 0.00 N ATOM 287 CA ALA A 18 -9.038 2.292 0.612 1.00 0.00 C ATOM 288 C ALA A 18 -10.164 1.776 -0.272 1.00 0.00 C ATOM 289 O ALA A 18 -11.344 1.928 0.046 1.00 0.00 O ATOM 290 CB ALA A 18 -8.185 3.286 -0.158 1.00 0.00 C ATOM 0 H ALA A 18 -7.245 1.220 0.776 1.00 0.00 H new ATOM 0 HA ALA A 18 -9.476 2.794 1.475 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -8.810 4.107 -0.509 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -7.405 3.678 0.494 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -7.727 2.787 -1.012 1.00 0.00 H new ATOM 296 N LYS A 19 -9.784 1.165 -1.387 1.00 0.00 N ATOM 297 CA LYS A 19 -10.747 0.618 -2.337 1.00 0.00 C ATOM 298 C LYS A 19 -11.746 -0.310 -1.647 1.00 0.00 C ATOM 299 O LYS A 19 -12.957 -0.144 -1.788 1.00 0.00 O ATOM 300 CB LYS A 19 -10.019 -0.138 -3.450 1.00 0.00 C ATOM 301 CG LYS A 19 -10.857 -0.333 -4.703 1.00 0.00 C ATOM 302 CD LYS A 19 -9.984 -0.556 -5.927 1.00 0.00 C ATOM 303 CE LYS A 19 -10.568 -1.620 -6.843 1.00 0.00 C ATOM 304 NZ LYS A 19 -9.519 -2.534 -7.374 1.00 0.00 N ATOM 0 H LYS A 19 -8.809 1.035 -1.658 1.00 0.00 H new ATOM 0 HA LYS A 19 -11.301 1.452 -2.768 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -9.110 0.404 -3.712 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -9.711 -1.114 -3.074 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -11.522 -1.186 -4.568 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -11.489 0.541 -4.860 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -9.879 0.380 -6.476 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -8.984 -0.855 -5.612 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -11.312 -2.200 -6.297 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -11.085 -1.140 -7.674 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -9.959 -3.244 -7.994 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -8.822 -1.985 -7.917 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -9.042 -3.012 -6.583 1.00 0.00 H new ATOM 318 N ARG A 20 -11.234 -1.291 -0.908 1.00 0.00 N ATOM 319 CA ARG A 20 -12.088 -2.242 -0.211 1.00 0.00 C ATOM 320 C ARG A 20 -12.970 -1.541 0.817 1.00 0.00 C ATOM 321 O ARG A 20 -14.161 -1.832 0.924 1.00 0.00 O ATOM 322 CB ARG A 20 -11.241 -3.324 0.461 1.00 0.00 C ATOM 323 CG ARG A 20 -10.322 -2.801 1.552 1.00 0.00 C ATOM 324 CD ARG A 20 -10.985 -2.865 2.919 1.00 0.00 C ATOM 325 NE ARG A 20 -10.753 -4.147 3.581 1.00 0.00 N ATOM 326 CZ ARG A 20 -11.119 -4.411 4.833 1.00 0.00 C ATOM 327 NH1 ARG A 20 -11.733 -3.487 5.562 1.00 0.00 N ATOM 328 NH2 ARG A 20 -10.872 -5.603 5.359 1.00 0.00 N ATOM 0 H ARG A 20 -10.234 -1.446 -0.778 1.00 0.00 H new ATOM 0 HA ARG A 20 -12.740 -2.712 -0.947 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -11.904 -4.076 0.888 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -10.639 -3.824 -0.298 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -9.402 -3.386 1.565 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -10.042 -1.771 1.330 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -10.602 -2.059 3.545 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -12.057 -2.702 2.810 1.00 0.00 H new ATOM 0 HE ARG A 20 -10.283 -4.882 3.053 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -11.927 -2.568 5.163 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -12.011 -3.696 6.521 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -10.401 -6.318 4.804 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -11.153 -5.805 6.319 1.00 0.00 H new ATOM 342 N LEU A 21 -12.385 -0.614 1.570 1.00 0.00 N ATOM 343 CA LEU A 21 -13.131 0.125 2.584 1.00 0.00 C ATOM 344 C LEU A 21 -14.371 0.779 1.980 1.00 0.00 C ATOM 345 O LEU A 21 -15.485 0.275 2.127 1.00 0.00 O ATOM 346 CB LEU A 21 -12.244 1.192 3.231 1.00 0.00 C ATOM 347 CG LEU A 21 -11.425 0.714 4.431 1.00 0.00 C ATOM 348 CD1 LEU A 21 -10.233 1.630 4.662 1.00 0.00 C ATOM 349 CD2 LEU A 21 -12.297 0.646 5.676 1.00 0.00 C ATOM 0 H LEU A 21 -11.400 -0.357 1.498 1.00 0.00 H new ATOM 0 HA LEU A 21 -13.449 -0.584 3.348 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -11.561 1.581 2.476 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -12.874 2.023 3.549 1.00 0.00 H new ATOM 0 HG LEU A 21 -11.051 -0.287 4.217 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -9.662 1.275 5.520 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -9.597 1.629 3.777 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -10.585 2.643 4.855 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -11.699 0.304 6.521 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -12.699 1.636 5.893 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -13.118 -0.051 5.507 1.00 0.00 H new