USER MOD reduce.3.24.130724 H: found=0, std=0, add=146, rem=0, adj=2 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+ 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 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 43 N GLU A 4 -9.502 -7.522 -1.880 1.00 0.00 N ATOM 44 CA GLU A 4 -8.762 -6.365 -2.366 1.00 0.00 C ATOM 45 C GLU A 4 -8.493 -5.376 -1.236 1.00 0.00 C ATOM 46 O GLU A 4 -7.467 -4.695 -1.226 1.00 0.00 O ATOM 47 CB GLU A 4 -9.540 -5.677 -3.489 1.00 0.00 C ATOM 48 CG GLU A 4 -11.019 -5.497 -3.185 1.00 0.00 C ATOM 49 CD GLU A 4 -11.676 -4.466 -4.082 1.00 0.00 C ATOM 50 OE1 GLU A 4 -10.952 -3.612 -4.635 1.00 0.00 O ATOM 51 OE2 GLU A 4 -12.915 -4.513 -4.231 1.00 0.00 O ATOM 0 HA GLU A 4 -7.804 -6.711 -2.754 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -9.096 -4.700 -3.681 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -9.434 -6.261 -4.403 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -11.529 -6.453 -3.302 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -11.139 -5.197 -2.144 1.00 0.00 H new ATOM 58 N GLU A 5 -9.420 -5.303 -0.288 1.00 0.00 N ATOM 59 CA GLU A 5 -9.283 -4.397 0.847 1.00 0.00 C ATOM 60 C GLU A 5 -8.059 -4.757 1.685 1.00 0.00 C ATOM 61 O GLU A 5 -7.361 -3.878 2.191 1.00 0.00 O ATOM 62 CB GLU A 5 -10.540 -4.440 1.717 1.00 0.00 C ATOM 63 CG GLU A 5 -11.701 -3.642 1.146 1.00 0.00 C ATOM 64 CD GLU A 5 -11.970 -2.367 1.921 1.00 0.00 C ATOM 65 OE1 GLU A 5 -11.810 -2.379 3.159 1.00 0.00 O ATOM 66 OE2 GLU A 5 -12.340 -1.355 1.288 1.00 0.00 O ATOM 0 H GLU A 5 -10.274 -5.860 -0.282 1.00 0.00 H new ATOM 0 HA GLU A 5 -9.153 -3.387 0.459 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -10.850 -5.477 1.843 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -10.299 -4.057 2.709 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -11.489 -3.393 0.106 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -12.598 -4.261 1.149 1.00 0.00 H new ATOM 73 N ARG A 6 -7.806 -6.054 1.826 1.00 0.00 N ATOM 74 CA ARG A 6 -6.668 -6.531 2.601 1.00 0.00 C ATOM 75 C ARG A 6 -5.359 -6.276 1.861 1.00 0.00 C ATOM 76 O ARG A 6 -4.323 -6.023 2.478 1.00 0.00 O ATOM 77 CB ARG A 6 -6.817 -8.024 2.899 1.00 0.00 C ATOM 78 CG ARG A 6 -6.347 -8.417 4.290 1.00 0.00 C ATOM 79 CD ARG A 6 -6.571 -9.897 4.557 1.00 0.00 C ATOM 80 NE ARG A 6 -5.373 -10.689 4.288 1.00 0.00 N ATOM 81 CZ ARG A 6 -4.248 -10.591 4.991 1.00 0.00 C ATOM 82 NH1 ARG A 6 -4.161 -9.739 6.005 1.00 0.00 N ATOM 83 NH2 ARG A 6 -3.204 -11.349 4.681 1.00 0.00 N ATOM 0 H ARG A 6 -8.375 -6.793 1.413 1.00 0.00 H new ATOM 0 HA ARG A 6 -6.645 -5.980 3.541 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -7.864 -8.306 2.785 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -6.252 -8.592 2.160 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -5.288 -8.183 4.397 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -6.880 -7.827 5.035 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -6.872 -10.037 5.595 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -7.391 -10.257 3.936 1.00 0.00 H new ATOM 0 HE ARG A 6 -5.401 -11.356 3.516 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -4.960 -9.154 6.250 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -3.295 -9.669 6.540 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -3.264 -12.007 3.904 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -2.341 -11.274 5.220 1.00 0.00 H new ATOM 97 N ALA A 7 -5.412 -6.345 0.534 1.00 0.00 N ATOM 98 CA ALA A 7 -4.231 -6.122 -0.291 1.00 0.00 C ATOM 99 C ALA A 7 -3.872 -4.641 -0.345 1.00 0.00 C ATOM 100 O ALA A 7 -2.701 -4.280 -0.474 1.00 0.00 O ATOM 101 CB ALA A 7 -4.459 -6.664 -1.694 1.00 0.00 C ATOM 0 H ALA A 7 -6.261 -6.554 0.008 1.00 0.00 H new ATOM 0 HA ALA A 7 -3.395 -6.655 0.161 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -3.570 -6.491 -2.300 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -4.661 -7.734 -1.642 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -5.311 -6.156 -2.146 1.00 0.00 H new ATOM 107 N ALA A 8 -4.886 -3.786 -0.247 1.00 0.00 N ATOM 108 CA ALA A 8 -4.677 -2.345 -0.287 1.00 0.00 C ATOM 109 C ALA A 8 -3.764 -1.890 0.848 1.00 0.00 C ATOM 110 O ALA A 8 -3.027 -0.913 0.712 1.00 0.00 O ATOM 111 CB ALA A 8 -6.010 -1.617 -0.217 1.00 0.00 C ATOM 0 H ALA A 8 -5.860 -4.068 -0.139 1.00 0.00 H new ATOM 0 HA ALA A 8 -4.190 -2.100 -1.231 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -5.839 -0.541 -0.248 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -6.630 -1.910 -1.064 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -6.518 -1.877 0.711 1.00 0.00 H new ATOM 117 N ARG A 9 -3.818 -2.605 1.967 1.00 0.00 N ATOM 118 CA ARG A 9 -2.996 -2.275 3.125 1.00 0.00 C ATOM 119 C ARG A 9 -1.514 -2.461 2.811 1.00 0.00 C ATOM 120 O ARG A 9 -0.661 -1.757 3.353 1.00 0.00 O ATOM 121 CB ARG A 9 -3.391 -3.145 4.322 1.00 0.00 C ATOM 122 CG ARG A 9 -4.253 -2.419 5.342 1.00 0.00 C ATOM 123 CD ARG A 9 -3.927 -2.861 6.761 1.00 0.00 C ATOM 124 NE ARG A 9 -4.806 -2.234 7.745 1.00 0.00 N ATOM 125 CZ ARG A 9 -4.766 -2.497 9.049 1.00 0.00 C ATOM 126 NH1 ARG A 9 -3.894 -3.373 9.530 1.00 0.00 N ATOM 127 NH2 ARG A 9 -5.601 -1.881 9.874 1.00 0.00 N ATOM 0 H ARG A 9 -4.422 -3.416 2.096 1.00 0.00 H new ATOM 0 HA ARG A 9 -3.167 -1.228 3.375 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -3.929 -4.022 3.962 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -2.487 -3.505 4.813 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -4.100 -1.344 5.250 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -5.306 -2.610 5.133 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -4.017 -3.945 6.833 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -2.891 -2.612 6.989 1.00 0.00 H new ATOM 0 HE ARG A 9 -5.491 -1.555 7.413 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -3.249 -3.849 8.899 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -3.868 -3.570 10.530 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -6.273 -1.206 9.509 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -5.571 -2.082 10.874 1.00 0.00 H new ATOM 141 N LEU A 10 -1.214 -3.412 1.933 1.00 0.00 N ATOM 142 CA LEU A 10 0.164 -3.690 1.548 1.00 0.00 C ATOM 143 C LEU A 10 0.618 -2.750 0.436 1.00 0.00 C ATOM 144 O LEU A 10 1.791 -2.385 0.358 1.00 0.00 O ATOM 145 CB LEU A 10 0.306 -5.143 1.091 1.00 0.00 C ATOM 146 CG LEU A 10 -0.052 -6.190 2.147 1.00 0.00 C ATOM 147 CD1 LEU A 10 -1.561 -6.272 2.329 1.00 0.00 C ATOM 148 CD2 LEU A 10 0.515 -7.547 1.761 1.00 0.00 C ATOM 0 H LEU A 10 -1.907 -4.003 1.475 1.00 0.00 H new ATOM 0 HA LEU A 10 0.798 -3.527 2.420 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -0.328 -5.297 0.218 1.00 0.00 H new ATOM 0 HB3 LEU A 10 1.335 -5.309 0.771 1.00 0.00 H new ATOM 0 HG LEU A 10 0.391 -5.889 3.096 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -1.796 -7.022 3.084 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -1.942 -5.302 2.650 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -2.027 -6.550 1.384 1.00 0.00 H new ATOM 0 HD21 LEU A 10 0.252 -8.281 2.522 1.00 0.00 H new ATOM 0 HD22 LEU A 10 0.100 -7.855 0.801 1.00 0.00 H new ATOM 0 HD23 LEU A 10 1.600 -7.479 1.682 1.00 0.00 H new ATOM 160 N ALA A 11 -0.320 -2.358 -0.419 1.00 0.00 N ATOM 161 CA ALA A 11 -0.019 -1.458 -1.525 1.00 0.00 C ATOM 162 C ALA A 11 -0.034 -0.006 -1.061 1.00 0.00 C ATOM 163 O ALA A 11 0.681 0.838 -1.600 1.00 0.00 O ATOM 164 CB ALA A 11 -1.010 -1.664 -2.659 1.00 0.00 C ATOM 0 H ALA A 11 -1.296 -2.650 -0.367 1.00 0.00 H new ATOM 0 HA ALA A 11 0.982 -1.688 -1.891 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -0.772 -0.985 -3.478 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -0.950 -2.693 -3.012 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.020 -1.462 -2.301 1.00 0.00 H new ATOM 170 N LYS A 12 -0.854 0.275 -0.056 1.00 0.00 N ATOM 171 CA LYS A 12 -0.966 1.622 0.488 1.00 0.00 C ATOM 172 C LYS A 12 0.271 1.980 1.306 1.00 0.00 C ATOM 173 O LYS A 12 0.755 3.111 1.257 1.00 0.00 O ATOM 174 CB LYS A 12 -2.218 1.736 1.356 1.00 0.00 C ATOM 175 CG LYS A 12 -2.511 3.154 1.821 1.00 0.00 C ATOM 176 CD LYS A 12 -4.007 3.412 1.911 1.00 0.00 C ATOM 177 CE LYS A 12 -4.302 4.732 2.605 1.00 0.00 C ATOM 178 NZ LYS A 12 -5.592 5.322 2.150 1.00 0.00 N ATOM 0 H LYS A 12 -1.452 -0.414 0.400 1.00 0.00 H new ATOM 0 HA LYS A 12 -1.044 2.322 -0.344 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -3.074 1.363 0.794 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -2.104 1.093 2.229 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -2.053 3.321 2.796 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -2.059 3.866 1.130 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -4.437 3.422 0.909 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -4.486 2.598 2.455 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -4.334 4.576 3.683 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -3.492 5.435 2.409 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -5.757 6.221 2.646 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -5.552 5.495 1.125 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -6.369 4.663 2.360 1.00 0.00 H new ATOM 192 N MET A 13 0.779 1.007 2.055 1.00 0.00 N ATOM 193 CA MET A 13 1.961 1.216 2.882 1.00 0.00 C ATOM 194 C MET A 13 3.192 1.452 2.013 1.00 0.00 C ATOM 195 O MET A 13 3.969 2.376 2.257 1.00 0.00 O ATOM 196 CB MET A 13 2.190 0.013 3.798 1.00 0.00 C ATOM 197 CG MET A 13 1.523 0.148 5.158 1.00 0.00 C ATOM 198 SD MET A 13 2.377 -0.780 6.445 1.00 0.00 S ATOM 199 CE MET A 13 1.431 -2.302 6.447 1.00 0.00 C ATOM 0 H MET A 13 0.390 0.065 2.106 1.00 0.00 H new ATOM 0 HA MET A 13 1.794 2.101 3.496 1.00 0.00 H new ATOM 0 HB2 MET A 13 1.815 -0.884 3.306 1.00 0.00 H new ATOM 0 HB3 MET A 13 3.262 -0.126 3.940 1.00 0.00 H new ATOM 0 HG2 MET A 13 1.487 1.201 5.438 1.00 0.00 H new ATOM 0 HG3 MET A 13 0.492 -0.199 5.089 1.00 0.00 H new ATOM 0 HE1 MET A 13 1.839 -2.983 7.194 1.00 0.00 H new ATOM 0 HE2 MET A 13 0.390 -2.083 6.685 1.00 0.00 H new ATOM 0 HE3 MET A 13 1.488 -2.767 5.463 1.00 0.00 H new ATOM 209 N SER A 14 3.364 0.610 0.998 1.00 0.00 N ATOM 210 CA SER A 14 4.501 0.728 0.094 1.00 0.00 C ATOM 211 C SER A 14 4.412 2.012 -0.724 1.00 0.00 C ATOM 212 O SER A 14 5.430 2.615 -1.064 1.00 0.00 O ATOM 213 CB SER A 14 4.564 -0.482 -0.840 1.00 0.00 C ATOM 214 OG SER A 14 5.435 -0.240 -1.932 1.00 0.00 O ATOM 0 H SER A 14 2.731 -0.160 0.782 1.00 0.00 H new ATOM 0 HA SER A 14 5.410 0.762 0.694 1.00 0.00 H new ATOM 0 HB2 SER A 14 4.906 -1.356 -0.285 1.00 0.00 H new ATOM 0 HB3 SER A 14 3.565 -0.711 -1.212 1.00 0.00 H new ATOM 0 HG SER A 14 5.459 -1.029 -2.513 1.00 0.00 H new ATOM 220 N ALA A 15 3.188 2.425 -1.036 1.00 0.00 N ATOM 221 CA ALA A 15 2.967 3.639 -1.813 1.00 0.00 C ATOM 222 C ALA A 15 3.232 4.883 -0.974 1.00 0.00 C ATOM 223 O ALA A 15 3.650 5.918 -1.493 1.00 0.00 O ATOM 224 CB ALA A 15 1.549 3.662 -2.362 1.00 0.00 C ATOM 0 H ALA A 15 2.335 1.937 -0.763 1.00 0.00 H new ATOM 0 HA ALA A 15 3.668 3.640 -2.648 1.00 0.00 H new ATOM 0 HB1 ALA A 15 1.397 4.574 -2.940 1.00 0.00 H new ATOM 0 HB2 ALA A 15 1.393 2.795 -3.004 1.00 0.00 H new ATOM 0 HB3 ALA A 15 0.838 3.634 -1.536 1.00 0.00 H new ATOM 230 N TYR A 16 2.986 4.775 0.329 1.00 0.00 N ATOM 231 CA TYR A 16 3.198 5.890 1.244 1.00 0.00 C ATOM 232 C TYR A 16 4.686 6.151 1.448 1.00 0.00 C ATOM 233 O TYR A 16 5.104 7.288 1.667 1.00 0.00 O ATOM 234 CB TYR A 16 2.528 5.607 2.589 1.00 0.00 C ATOM 235 CG TYR A 16 2.589 6.770 3.554 1.00 0.00 C ATOM 236 CD1 TYR A 16 3.663 6.921 4.421 1.00 0.00 C ATOM 237 CD2 TYR A 16 1.572 7.716 3.598 1.00 0.00 C ATOM 238 CE1 TYR A 16 3.723 7.982 5.305 1.00 0.00 C ATOM 239 CE2 TYR A 16 1.625 8.780 4.479 1.00 0.00 C ATOM 240 CZ TYR A 16 2.702 8.908 5.330 1.00 0.00 C ATOM 241 OH TYR A 16 2.758 9.967 6.208 1.00 0.00 O ATOM 0 H TYR A 16 2.639 3.925 0.774 1.00 0.00 H new ATOM 0 HA TYR A 16 2.749 6.780 0.803 1.00 0.00 H new ATOM 0 HB2 TYR A 16 1.484 5.343 2.417 1.00 0.00 H new ATOM 0 HB3 TYR A 16 3.004 4.740 3.047 1.00 0.00 H new ATOM 0 HD1 TYR A 16 4.465 6.198 4.404 1.00 0.00 H new ATOM 0 HD2 TYR A 16 0.727 7.618 2.933 1.00 0.00 H new ATOM 0 HE1 TYR A 16 4.566 8.085 5.973 1.00 0.00 H new ATOM 0 HE2 TYR A 16 0.827 9.507 4.500 1.00 0.00 H new ATOM 0 HH TYR A 16 1.961 10.527 6.097 1.00 0.00 H new ATOM 251 N ALA A 17 5.483 5.089 1.376 1.00 0.00 N ATOM 252 CA ALA A 17 6.925 5.204 1.554 1.00 0.00 C ATOM 253 C ALA A 17 7.577 5.867 0.345 1.00 0.00 C ATOM 254 O ALA A 17 8.497 6.672 0.487 1.00 0.00 O ATOM 255 CB ALA A 17 7.536 3.832 1.799 1.00 0.00 C ATOM 0 H ALA A 17 5.154 4.140 1.196 1.00 0.00 H new ATOM 0 HA ALA A 17 7.110 5.834 2.424 1.00 0.00 H new ATOM 0 HB1 ALA A 17 8.613 3.932 1.930 1.00 0.00 H new ATOM 0 HB2 ALA A 17 7.100 3.395 2.697 1.00 0.00 H new ATOM 0 HB3 ALA A 17 7.333 3.186 0.945 1.00 0.00 H new ATOM 261 N ALA A 18 7.093 5.523 -0.844 1.00 0.00 N ATOM 262 CA ALA A 18 7.628 6.085 -2.079 1.00 0.00 C ATOM 263 C ALA A 18 7.432 7.596 -2.123 1.00 0.00 C ATOM 264 O ALA A 18 8.323 8.335 -2.544 1.00 0.00 O ATOM 265 CB ALA A 18 6.971 5.429 -3.285 1.00 0.00 C ATOM 0 H ALA A 18 6.331 4.858 -0.978 1.00 0.00 H new ATOM 0 HA ALA A 18 8.699 5.883 -2.108 1.00 0.00 H new ATOM 0 HB1 ALA A 18 7.380 5.858 -4.200 1.00 0.00 H new ATOM 0 HB2 ALA A 18 7.167 4.357 -3.268 1.00 0.00 H new ATOM 0 HB3 ALA A 18 5.895 5.602 -3.252 1.00 0.00 H new ATOM 271 N GLN A 19 6.261 8.050 -1.689 1.00 0.00 N ATOM 272 CA GLN A 19 5.948 9.475 -1.681 1.00 0.00 C ATOM 273 C GLN A 19 6.643 10.177 -0.517 1.00 0.00 C ATOM 274 O GLN A 19 7.002 11.350 -0.614 1.00 0.00 O ATOM 275 CB GLN A 19 4.436 9.686 -1.591 1.00 0.00 C ATOM 276 CG GLN A 19 3.989 11.071 -2.028 1.00 0.00 C ATOM 277 CD GLN A 19 2.485 11.251 -1.946 1.00 0.00 C ATOM 278 OE1 GLN A 19 1.767 11.022 -2.919 1.00 0.00 O ATOM 279 NE2 GLN A 19 2.001 11.664 -0.780 1.00 0.00 N ATOM 0 H GLN A 19 5.513 7.452 -1.338 1.00 0.00 H new ATOM 0 HA GLN A 19 6.312 9.908 -2.613 1.00 0.00 H new ATOM 0 HB2 GLN A 19 3.936 8.940 -2.209 1.00 0.00 H new ATOM 0 HB3 GLN A 19 4.114 9.517 -0.563 1.00 0.00 H new ATOM 0 HG2 GLN A 19 4.476 11.820 -1.403 1.00 0.00 H new ATOM 0 HG3 GLN A 19 4.317 11.248 -3.052 1.00 0.00 H new ATOM 0 HE21 GLN A 19 2.633 11.842 0.000 1.00 0.00 H new ATOM 0 HE22 GLN A 19 0.997 11.803 -0.665 1.00 0.00 H new ATOM 288 N ARG A 20 6.826 9.451 0.581 1.00 0.00 N ATOM 289 CA ARG A 20 7.476 10.004 1.762 1.00 0.00 C ATOM 290 C ARG A 20 8.906 10.433 1.444 1.00 0.00 C ATOM 291 O ARG A 20 9.367 11.481 1.897 1.00 0.00 O ATOM 292 CB ARG A 20 7.477 8.978 2.899 1.00 0.00 C ATOM 293 CG ARG A 20 6.732 9.444 4.140 1.00 0.00 C ATOM 294 CD ARG A 20 7.318 8.837 5.406 1.00 0.00 C ATOM 295 NE ARG A 20 7.768 9.862 6.345 1.00 0.00 N ATOM 296 CZ ARG A 20 8.603 9.626 7.354 1.00 0.00 C ATOM 297 NH1 ARG A 20 9.082 8.405 7.558 1.00 0.00 N ATOM 298 NH2 ARG A 20 8.961 10.615 8.162 1.00 0.00 N ATOM 0 H ARG A 20 6.533 8.479 0.677 1.00 0.00 H new ATOM 0 HA ARG A 20 6.914 10.883 2.078 1.00 0.00 H new ATOM 0 HB2 ARG A 20 7.027 8.052 2.542 1.00 0.00 H new ATOM 0 HB3 ARG A 20 8.508 8.748 3.169 1.00 0.00 H new ATOM 0 HG2 ARG A 20 6.775 10.531 4.204 1.00 0.00 H new ATOM 0 HG3 ARG A 20 5.680 9.170 4.058 1.00 0.00 H new ATOM 0 HD2 ARG A 20 6.569 8.208 5.887 1.00 0.00 H new ATOM 0 HD3 ARG A 20 8.156 8.191 5.144 1.00 0.00 H new ATOM 0 HE ARG A 20 7.422 10.813 6.220 1.00 0.00 H new ATOM 0 HH11 ARG A 20 8.810 7.641 6.939 1.00 0.00 H new ATOM 0 HH12 ARG A 20 9.722 8.231 8.333 1.00 0.00 H new ATOM 0 HH21 ARG A 20 8.596 11.555 8.010 1.00 0.00 H new ATOM 0 HH22 ARG A 20 9.601 10.435 8.936 1.00 0.00 H new ATOM 312 N LEU A 21 9.604 9.615 0.662 1.00 0.00 N ATOM 313 CA LEU A 21 10.980 9.909 0.283 1.00 0.00 C ATOM 314 C LEU A 21 11.025 10.835 -0.929 1.00 0.00 C ATOM 315 O LEU A 21 11.525 11.957 -0.848 1.00 0.00 O ATOM 316 CB LEU A 21 11.735 8.611 -0.019 1.00 0.00 C ATOM 317 CG LEU A 21 13.095 8.480 0.669 1.00 0.00 C ATOM 318 CD1 LEU A 21 14.005 9.634 0.278 1.00 0.00 C ATOM 319 CD2 LEU A 21 12.924 8.422 2.180 1.00 0.00 C ATOM 0 H LEU A 21 9.238 8.743 0.279 1.00 0.00 H new ATOM 0 HA LEU A 21 11.462 10.415 1.119 1.00 0.00 H new ATOM 0 HB2 LEU A 21 11.111 7.768 0.278 1.00 0.00 H new ATOM 0 HB3 LEU A 21 11.881 8.535 -1.097 1.00 0.00 H new ATOM 0 HG LEU A 21 13.559 7.551 0.339 1.00 0.00 H new ATOM 0 HD11 LEU A 21 14.968 9.524 0.777 1.00 0.00 H new ATOM 0 HD12 LEU A 21 14.154 9.630 -0.802 1.00 0.00 H new ATOM 0 HD13 LEU A 21 13.547 10.576 0.578 1.00 0.00 H new ATOM 0 HD21 LEU A 21 13.901 8.329 2.653 1.00 0.00 H new ATOM 0 HD22 LEU A 21 12.438 9.334 2.526 1.00 0.00 H new ATOM 0 HD23 LEU A 21 12.310 7.561 2.444 1.00 0.00 H new