USER MOD reduce.3.24.130724 H: found=0, std=0, add=146, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 147 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+ 173:sc= 0 (180deg=-0.0832) 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 GLN : amide:sc= -0.0214 K(o=-0.021,f=-1.2) USER MOD ----------------------------------------------------------------- ATOM 43 N GLU A 4 -9.845 -7.946 -1.160 1.00 0.00 N ATOM 44 CA GLU A 4 -9.359 -6.829 -1.962 1.00 0.00 C ATOM 45 C GLU A 4 -8.839 -5.704 -1.072 1.00 0.00 C ATOM 46 O GLU A 4 -7.881 -5.015 -1.423 1.00 0.00 O ATOM 47 CB GLU A 4 -10.474 -6.304 -2.870 1.00 0.00 C ATOM 48 CG GLU A 4 -9.992 -5.908 -4.256 1.00 0.00 C ATOM 49 CD GLU A 4 -10.287 -6.967 -5.299 1.00 0.00 C ATOM 50 OE1 GLU A 4 -9.839 -8.119 -5.119 1.00 0.00 O ATOM 51 OE2 GLU A 4 -10.964 -6.646 -6.298 1.00 0.00 O ATOM 0 HA GLU A 4 -8.535 -7.188 -2.579 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -11.244 -7.070 -2.967 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -10.941 -5.441 -2.396 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -10.468 -4.972 -4.549 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -8.918 -5.723 -4.224 1.00 0.00 H new ATOM 58 N GLU A 5 -9.477 -5.523 0.079 1.00 0.00 N ATOM 59 CA GLU A 5 -9.078 -4.482 1.019 1.00 0.00 C ATOM 60 C GLU A 5 -7.725 -4.800 1.648 1.00 0.00 C ATOM 61 O GLU A 5 -6.979 -3.898 2.030 1.00 0.00 O ATOM 62 CB GLU A 5 -10.136 -4.319 2.111 1.00 0.00 C ATOM 63 CG GLU A 5 -10.319 -5.560 2.971 1.00 0.00 C ATOM 64 CD GLU A 5 -10.289 -5.252 4.456 1.00 0.00 C ATOM 65 OE1 GLU A 5 -9.575 -4.306 4.851 1.00 0.00 O ATOM 66 OE2 GLU A 5 -10.978 -5.956 5.224 1.00 0.00 O ATOM 0 H GLU A 5 -10.273 -6.084 0.384 1.00 0.00 H new ATOM 0 HA GLU A 5 -8.988 -3.547 0.467 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -9.860 -3.481 2.751 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -11.089 -4.065 1.647 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -11.269 -6.033 2.721 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -9.533 -6.278 2.737 1.00 0.00 H new ATOM 73 N ARG A 6 -7.413 -6.088 1.753 1.00 0.00 N ATOM 74 CA ARG A 6 -6.149 -6.524 2.336 1.00 0.00 C ATOM 75 C ARG A 6 -4.980 -6.186 1.416 1.00 0.00 C ATOM 76 O ARG A 6 -3.892 -5.844 1.879 1.00 0.00 O ATOM 77 CB ARG A 6 -6.182 -8.030 2.610 1.00 0.00 C ATOM 78 CG ARG A 6 -6.068 -8.382 4.084 1.00 0.00 C ATOM 79 CD ARG A 6 -6.315 -9.864 4.326 1.00 0.00 C ATOM 80 NE ARG A 6 -5.068 -10.612 4.466 1.00 0.00 N ATOM 81 CZ ARG A 6 -4.377 -11.109 3.443 1.00 0.00 C ATOM 82 NH1 ARG A 6 -4.806 -10.943 2.197 1.00 0.00 N ATOM 83 NH2 ARG A 6 -3.252 -11.775 3.665 1.00 0.00 N ATOM 0 H ARG A 6 -8.018 -6.848 1.442 1.00 0.00 H new ATOM 0 HA ARG A 6 -6.010 -5.994 3.278 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -7.112 -8.442 2.217 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -5.367 -8.508 2.067 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -5.076 -8.114 4.447 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -6.786 -7.795 4.656 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -6.915 -9.989 5.227 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -6.893 -10.275 3.498 1.00 0.00 H new ATOM 0 HE ARG A 6 -4.704 -10.763 5.407 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -5.670 -10.432 2.019 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -4.271 -11.327 1.418 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -2.917 -11.906 4.619 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -2.722 -12.156 2.881 1.00 0.00 H new ATOM 97 N ALA A 7 -5.211 -6.286 0.111 1.00 0.00 N ATOM 98 CA ALA A 7 -4.175 -5.992 -0.873 1.00 0.00 C ATOM 99 C ALA A 7 -3.844 -4.505 -0.895 1.00 0.00 C ATOM 100 O ALA A 7 -2.678 -4.119 -0.983 1.00 0.00 O ATOM 101 CB ALA A 7 -4.612 -6.459 -2.253 1.00 0.00 C ATOM 0 H ALA A 7 -6.106 -6.568 -0.290 1.00 0.00 H new ATOM 0 HA ALA A 7 -3.273 -6.533 -0.587 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -3.830 -6.234 -2.978 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -4.790 -7.534 -2.234 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -5.530 -5.944 -2.538 1.00 0.00 H new ATOM 107 N ALA A 8 -4.876 -3.672 -0.815 1.00 0.00 N ATOM 108 CA ALA A 8 -4.696 -2.226 -0.826 1.00 0.00 C ATOM 109 C ALA A 8 -3.796 -1.773 0.320 1.00 0.00 C ATOM 110 O ALA A 8 -3.163 -0.720 0.244 1.00 0.00 O ATOM 111 CB ALA A 8 -6.044 -1.526 -0.748 1.00 0.00 C ATOM 0 H ALA A 8 -5.847 -3.975 -0.742 1.00 0.00 H new ATOM 0 HA ALA A 8 -4.210 -1.954 -1.763 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -5.894 -0.446 -0.757 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -6.654 -1.815 -1.604 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -6.551 -1.814 0.173 1.00 0.00 H new ATOM 117 N ARG A 9 -3.744 -2.572 1.382 1.00 0.00 N ATOM 118 CA ARG A 9 -2.923 -2.247 2.543 1.00 0.00 C ATOM 119 C ARG A 9 -1.438 -2.294 2.193 1.00 0.00 C ATOM 120 O ARG A 9 -0.689 -1.367 2.504 1.00 0.00 O ATOM 121 CB ARG A 9 -3.220 -3.213 3.692 1.00 0.00 C ATOM 122 CG ARG A 9 -4.226 -2.672 4.694 1.00 0.00 C ATOM 123 CD ARG A 9 -4.615 -3.726 5.720 1.00 0.00 C ATOM 124 NE ARG A 9 -4.531 -3.216 7.085 1.00 0.00 N ATOM 125 CZ ARG A 9 -3.392 -3.087 7.760 1.00 0.00 C ATOM 126 NH1 ARG A 9 -2.238 -3.428 7.199 1.00 0.00 N ATOM 127 NH2 ARG A 9 -3.404 -2.614 8.998 1.00 0.00 N ATOM 0 H ARG A 9 -4.260 -3.448 1.462 1.00 0.00 H new ATOM 0 HA ARG A 9 -3.170 -1.233 2.857 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -3.597 -4.150 3.281 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -2.290 -3.444 4.211 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -3.804 -1.806 5.203 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -5.117 -2.329 4.168 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -5.631 -4.067 5.522 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -3.962 -4.592 5.616 1.00 0.00 H new ATOM 0 HE ARG A 9 -5.397 -2.942 7.549 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -2.222 -3.791 6.246 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -1.368 -3.327 7.721 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -4.287 -2.349 9.434 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -2.530 -2.515 9.515 1.00 0.00 H new ATOM 141 N LEU A 10 -1.017 -3.378 1.548 1.00 0.00 N ATOM 142 CA LEU A 10 0.380 -3.540 1.161 1.00 0.00 C ATOM 143 C LEU A 10 0.776 -2.511 0.109 1.00 0.00 C ATOM 144 O LEU A 10 1.929 -2.079 0.051 1.00 0.00 O ATOM 145 CB LEU A 10 0.624 -4.951 0.624 1.00 0.00 C ATOM 146 CG LEU A 10 0.037 -6.079 1.476 1.00 0.00 C ATOM 147 CD1 LEU A 10 -1.268 -6.577 0.874 1.00 0.00 C ATOM 148 CD2 LEU A 10 1.034 -7.221 1.609 1.00 0.00 C ATOM 0 H LEU A 10 -1.622 -4.155 1.283 1.00 0.00 H new ATOM 0 HA LEU A 10 0.995 -3.384 2.047 1.00 0.00 H new ATOM 0 HB2 LEU A 10 0.205 -5.019 -0.380 1.00 0.00 H new ATOM 0 HB3 LEU A 10 1.699 -5.107 0.532 1.00 0.00 H new ATOM 0 HG LEU A 10 -0.171 -5.687 2.471 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -1.671 -7.379 1.492 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -1.985 -5.757 0.830 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -1.084 -6.953 -0.133 1.00 0.00 H new ATOM 0 HD21 LEU A 10 0.600 -8.014 2.218 1.00 0.00 H new ATOM 0 HD22 LEU A 10 1.273 -7.612 0.620 1.00 0.00 H new ATOM 0 HD23 LEU A 10 1.944 -6.856 2.084 1.00 0.00 H new ATOM 160 N ALA A 11 -0.184 -2.121 -0.720 1.00 0.00 N ATOM 161 CA ALA A 11 0.065 -1.141 -1.771 1.00 0.00 C ATOM 162 C ALA A 11 -0.065 0.280 -1.234 1.00 0.00 C ATOM 163 O ALA A 11 0.572 1.205 -1.738 1.00 0.00 O ATOM 164 CB ALA A 11 -0.893 -1.358 -2.933 1.00 0.00 C ATOM 0 H ALA A 11 -1.143 -2.468 -0.685 1.00 0.00 H new ATOM 0 HA ALA A 11 1.086 -1.276 -2.127 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -0.696 -0.619 -3.710 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -0.751 -2.359 -3.340 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -1.920 -1.251 -2.583 1.00 0.00 H new ATOM 170 N LYS A 12 -0.894 0.444 -0.210 1.00 0.00 N ATOM 171 CA LYS A 12 -1.110 1.750 0.399 1.00 0.00 C ATOM 172 C LYS A 12 0.067 2.137 1.290 1.00 0.00 C ATOM 173 O LYS A 12 0.515 3.284 1.281 1.00 0.00 O ATOM 174 CB LYS A 12 -2.403 1.743 1.217 1.00 0.00 C ATOM 175 CG LYS A 12 -2.713 3.074 1.881 1.00 0.00 C ATOM 176 CD LYS A 12 -4.085 3.066 2.537 1.00 0.00 C ATOM 177 CE LYS A 12 -5.115 3.786 1.683 1.00 0.00 C ATOM 178 NZ LYS A 12 -5.576 2.948 0.542 1.00 0.00 N ATOM 0 H LYS A 12 -1.428 -0.313 0.216 1.00 0.00 H new ATOM 0 HA LYS A 12 -1.195 2.487 -0.399 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -3.233 1.470 0.566 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -2.333 0.972 1.984 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -1.952 3.294 2.630 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -2.669 3.871 1.139 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -4.404 2.037 2.703 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -4.024 3.543 3.515 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -5.970 4.060 2.300 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -4.686 4.713 1.302 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -6.361 3.426 0.055 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -4.790 2.806 -0.124 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -5.900 2.026 0.897 1.00 0.00 H new ATOM 192 N MET A 13 0.564 1.173 2.057 1.00 0.00 N ATOM 193 CA MET A 13 1.690 1.413 2.953 1.00 0.00 C ATOM 194 C MET A 13 2.975 1.639 2.164 1.00 0.00 C ATOM 195 O MET A 13 3.799 2.478 2.528 1.00 0.00 O ATOM 196 CB MET A 13 1.866 0.233 3.910 1.00 0.00 C ATOM 197 CG MET A 13 2.288 0.645 5.312 1.00 0.00 C ATOM 198 SD MET A 13 1.976 -0.640 6.537 1.00 0.00 S ATOM 199 CE MET A 13 3.491 -0.576 7.490 1.00 0.00 C ATOM 0 H MET A 13 0.205 0.218 2.077 1.00 0.00 H new ATOM 0 HA MET A 13 1.478 2.313 3.531 1.00 0.00 H new ATOM 0 HB2 MET A 13 0.928 -0.319 3.969 1.00 0.00 H new ATOM 0 HB3 MET A 13 2.612 -0.448 3.500 1.00 0.00 H new ATOM 0 HG2 MET A 13 3.350 0.890 5.310 1.00 0.00 H new ATOM 0 HG3 MET A 13 1.753 1.551 5.597 1.00 0.00 H new ATOM 0 HE1 MET A 13 3.450 -1.316 8.289 1.00 0.00 H new ATOM 0 HE2 MET A 13 4.339 -0.791 6.840 1.00 0.00 H new ATOM 0 HE3 MET A 13 3.608 0.418 7.922 1.00 0.00 H new ATOM 209 N SER A 14 3.140 0.885 1.082 1.00 0.00 N ATOM 210 CA SER A 14 4.326 1.004 0.241 1.00 0.00 C ATOM 211 C SER A 14 4.270 2.273 -0.604 1.00 0.00 C ATOM 212 O SER A 14 5.301 2.865 -0.920 1.00 0.00 O ATOM 213 CB SER A 14 4.460 -0.221 -0.665 1.00 0.00 C ATOM 214 OG SER A 14 5.489 -0.039 -1.621 1.00 0.00 O ATOM 0 H SER A 14 2.468 0.185 0.767 1.00 0.00 H new ATOM 0 HA SER A 14 5.198 1.062 0.893 1.00 0.00 H new ATOM 0 HB2 SER A 14 4.673 -1.103 -0.060 1.00 0.00 H new ATOM 0 HB3 SER A 14 3.514 -0.405 -1.175 1.00 0.00 H new ATOM 0 HG SER A 14 5.555 -0.837 -2.186 1.00 0.00 H new ATOM 220 N ALA A 15 3.058 2.682 -0.968 1.00 0.00 N ATOM 221 CA ALA A 15 2.869 3.880 -1.777 1.00 0.00 C ATOM 222 C ALA A 15 3.086 5.142 -0.950 1.00 0.00 C ATOM 223 O ALA A 15 3.528 6.168 -1.468 1.00 0.00 O ATOM 224 CB ALA A 15 1.479 3.884 -2.393 1.00 0.00 C ATOM 0 H ALA A 15 2.194 2.202 -0.716 1.00 0.00 H new ATOM 0 HA ALA A 15 3.610 3.870 -2.576 1.00 0.00 H new ATOM 0 HB1 ALA A 15 1.350 4.784 -2.995 1.00 0.00 H new ATOM 0 HB2 ALA A 15 1.359 3.004 -3.025 1.00 0.00 H new ATOM 0 HB3 ALA A 15 0.730 3.867 -1.601 1.00 0.00 H new ATOM 230 N TYR A 16 2.774 5.059 0.339 1.00 0.00 N ATOM 231 CA TYR A 16 2.934 6.195 1.240 1.00 0.00 C ATOM 232 C TYR A 16 4.407 6.443 1.547 1.00 0.00 C ATOM 233 O TYR A 16 4.836 7.586 1.702 1.00 0.00 O ATOM 234 CB TYR A 16 2.163 5.956 2.539 1.00 0.00 C ATOM 235 CG TYR A 16 2.132 7.157 3.456 1.00 0.00 C ATOM 236 CD1 TYR A 16 1.140 8.122 3.336 1.00 0.00 C ATOM 237 CD2 TYR A 16 3.096 7.326 4.443 1.00 0.00 C ATOM 238 CE1 TYR A 16 1.110 9.222 4.172 1.00 0.00 C ATOM 239 CE2 TYR A 16 3.071 8.423 5.283 1.00 0.00 C ATOM 240 CZ TYR A 16 2.077 9.367 5.145 1.00 0.00 C ATOM 241 OH TYR A 16 2.050 10.461 5.979 1.00 0.00 O ATOM 0 H TYR A 16 2.409 4.217 0.783 1.00 0.00 H new ATOM 0 HA TYR A 16 2.531 7.078 0.745 1.00 0.00 H new ATOM 0 HB2 TYR A 16 1.140 5.669 2.296 1.00 0.00 H new ATOM 0 HB3 TYR A 16 2.613 5.117 3.069 1.00 0.00 H new ATOM 0 HD1 TYR A 16 0.380 8.011 2.577 1.00 0.00 H new ATOM 0 HD2 TYR A 16 3.877 6.588 4.555 1.00 0.00 H new ATOM 0 HE1 TYR A 16 0.333 9.965 4.064 1.00 0.00 H new ATOM 0 HE2 TYR A 16 3.828 8.540 6.045 1.00 0.00 H new ATOM 0 HH TYR A 16 2.800 10.411 6.608 1.00 0.00 H new ATOM 251 N ALA A 17 5.178 5.363 1.636 1.00 0.00 N ATOM 252 CA ALA A 17 6.603 5.464 1.926 1.00 0.00 C ATOM 253 C ALA A 17 7.384 5.922 0.699 1.00 0.00 C ATOM 254 O ALA A 17 8.350 6.675 0.812 1.00 0.00 O ATOM 255 CB ALA A 17 7.135 4.127 2.422 1.00 0.00 C ATOM 0 H ALA A 17 4.839 4.409 1.511 1.00 0.00 H new ATOM 0 HA ALA A 17 6.737 6.211 2.708 1.00 0.00 H new ATOM 0 HB1 ALA A 17 8.200 4.216 2.635 1.00 0.00 H new ATOM 0 HB2 ALA A 17 6.606 3.839 3.331 1.00 0.00 H new ATOM 0 HB3 ALA A 17 6.980 3.367 1.656 1.00 0.00 H new ATOM 261 N ALA A 18 6.957 5.462 -0.473 1.00 0.00 N ATOM 262 CA ALA A 18 7.616 5.825 -1.722 1.00 0.00 C ATOM 263 C ALA A 18 7.516 7.325 -1.982 1.00 0.00 C ATOM 264 O ALA A 18 8.465 7.946 -2.458 1.00 0.00 O ATOM 265 CB ALA A 18 7.014 5.045 -2.881 1.00 0.00 C ATOM 0 H ALA A 18 6.158 4.838 -0.583 1.00 0.00 H new ATOM 0 HA ALA A 18 8.672 5.569 -1.634 1.00 0.00 H new ATOM 0 HB1 ALA A 18 7.515 5.325 -3.808 1.00 0.00 H new ATOM 0 HB2 ALA A 18 7.144 3.977 -2.707 1.00 0.00 H new ATOM 0 HB3 ALA A 18 5.951 5.273 -2.960 1.00 0.00 H new ATOM 271 N GLN A 19 6.360 7.899 -1.666 1.00 0.00 N ATOM 272 CA GLN A 19 6.137 9.327 -1.867 1.00 0.00 C ATOM 273 C GLN A 19 6.847 10.145 -0.792 1.00 0.00 C ATOM 274 O GLN A 19 7.282 11.269 -1.040 1.00 0.00 O ATOM 275 CB GLN A 19 4.640 9.637 -1.855 1.00 0.00 C ATOM 276 CG GLN A 19 4.317 11.090 -2.169 1.00 0.00 C ATOM 277 CD GLN A 19 4.587 11.447 -3.617 1.00 0.00 C ATOM 278 OE1 GLN A 19 4.696 10.571 -4.475 1.00 0.00 O ATOM 279 NE2 GLN A 19 4.698 12.741 -3.897 1.00 0.00 N ATOM 0 H GLN A 19 5.564 7.399 -1.270 1.00 0.00 H new ATOM 0 HA GLN A 19 6.550 9.601 -2.838 1.00 0.00 H new ATOM 0 HB2 GLN A 19 4.139 8.997 -2.581 1.00 0.00 H new ATOM 0 HB3 GLN A 19 4.233 9.387 -0.875 1.00 0.00 H new ATOM 0 HG2 GLN A 19 3.269 11.283 -1.940 1.00 0.00 H new ATOM 0 HG3 GLN A 19 4.909 11.738 -1.522 1.00 0.00 H new ATOM 0 HE21 GLN A 19 4.601 13.434 -3.155 1.00 0.00 H new ATOM 0 HE22 GLN A 19 4.881 13.042 -4.854 1.00 0.00 H new ATOM 288 N ARG A 20 6.960 9.572 0.403 1.00 0.00 N ATOM 289 CA ARG A 20 7.617 10.250 1.515 1.00 0.00 C ATOM 290 C ARG A 20 9.132 10.099 1.424 1.00 0.00 C ATOM 291 O ARG A 20 9.879 10.984 1.842 1.00 0.00 O ATOM 292 CB ARG A 20 7.116 9.691 2.847 1.00 0.00 C ATOM 293 CG ARG A 20 7.463 10.565 4.041 1.00 0.00 C ATOM 294 CD ARG A 20 6.308 11.480 4.417 1.00 0.00 C ATOM 295 NE ARG A 20 6.702 12.484 5.402 1.00 0.00 N ATOM 296 CZ ARG A 20 5.990 13.576 5.672 1.00 0.00 C ATOM 297 NH1 ARG A 20 4.848 13.806 5.037 1.00 0.00 N ATOM 298 NH2 ARG A 20 6.423 14.439 6.581 1.00 0.00 N ATOM 0 H ARG A 20 6.606 8.642 0.625 1.00 0.00 H new ATOM 0 HA ARG A 20 7.371 11.310 1.459 1.00 0.00 H new ATOM 0 HB2 ARG A 20 6.034 9.571 2.797 1.00 0.00 H new ATOM 0 HB3 ARG A 20 7.540 8.698 2.998 1.00 0.00 H new ATOM 0 HG2 ARG A 20 7.721 9.934 4.892 1.00 0.00 H new ATOM 0 HG3 ARG A 20 8.343 11.165 3.810 1.00 0.00 H new ATOM 0 HD2 ARG A 20 5.934 11.978 3.522 1.00 0.00 H new ATOM 0 HD3 ARG A 20 5.488 10.883 4.816 1.00 0.00 H new ATOM 0 HE ARG A 20 7.573 12.340 5.913 1.00 0.00 H new ATOM 0 HH11 ARG A 20 4.511 13.144 4.338 1.00 0.00 H new ATOM 0 HH12 ARG A 20 4.307 14.644 5.248 1.00 0.00 H new ATOM 0 HH21 ARG A 20 7.300 14.266 7.072 1.00 0.00 H new ATOM 0 HH22 ARG A 20 5.879 15.276 6.789 1.00 0.00 H new ATOM 312 N LEU A 21 9.578 8.974 0.875 1.00 0.00 N ATOM 313 CA LEU A 21 11.004 8.709 0.729 1.00 0.00 C ATOM 314 C LEU A 21 11.653 9.726 -0.203 1.00 0.00 C ATOM 315 O LEU A 21 12.725 10.257 0.090 1.00 0.00 O ATOM 316 CB LEU A 21 11.229 7.293 0.194 1.00 0.00 C ATOM 317 CG LEU A 21 11.160 6.185 1.246 1.00 0.00 C ATOM 318 CD1 LEU A 21 10.693 4.882 0.616 1.00 0.00 C ATOM 319 CD2 LEU A 21 12.514 6.000 1.914 1.00 0.00 C ATOM 0 H LEU A 21 8.973 8.232 0.524 1.00 0.00 H new ATOM 0 HA LEU A 21 11.467 8.796 1.712 1.00 0.00 H new ATOM 0 HB2 LEU A 21 10.484 7.089 -0.576 1.00 0.00 H new ATOM 0 HB3 LEU A 21 12.205 7.254 -0.289 1.00 0.00 H new ATOM 0 HG LEU A 21 10.438 6.477 2.008 1.00 0.00 H new ATOM 0 HD11 LEU A 21 10.650 4.104 1.378 1.00 0.00 H new ATOM 0 HD12 LEU A 21 9.702 5.022 0.183 1.00 0.00 H new ATOM 0 HD13 LEU A 21 11.392 4.585 -0.166 1.00 0.00 H new ATOM 0 HD21 LEU A 21 12.447 5.208 2.660 1.00 0.00 H new ATOM 0 HD22 LEU A 21 13.256 5.729 1.163 1.00 0.00 H new ATOM 0 HD23 LEU A 21 12.811 6.930 2.399 1.00 0.00 H new