USER MOD reduce.3.24.130724 H: found=0, std=0, add=150, rem=0, adj=4 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= 0.0422 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 MET CE :methyl -150:sc= 0 (180deg=-0.0481) 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 9.101 0.805 0.813 1.00 0.00 N ATOM 76 CA ARG A 6 8.060 1.183 1.761 1.00 0.00 C ATOM 77 C ARG A 6 6.849 1.762 1.037 1.00 0.00 C ATOM 78 O ARG A 6 5.707 1.423 1.348 1.00 0.00 O ATOM 79 CB ARG A 6 8.604 2.193 2.770 1.00 0.00 C ATOM 80 CG ARG A 6 8.563 1.699 4.207 1.00 0.00 C ATOM 81 CD ARG A 6 8.358 2.844 5.186 1.00 0.00 C ATOM 82 NE ARG A 6 9.520 3.039 6.050 1.00 0.00 N ATOM 83 CZ ARG A 6 9.566 3.929 7.039 1.00 0.00 C ATOM 84 NH1 ARG A 6 8.520 4.705 7.293 1.00 0.00 N ATOM 85 NH2 ARG A 6 10.662 4.042 7.778 1.00 0.00 N ATOM 0 HA ARG A 6 7.743 0.286 2.294 1.00 0.00 H new ATOM 0 HB2 ARG A 6 9.633 2.438 2.508 1.00 0.00 H new ATOM 0 HB3 ARG A 6 8.028 3.115 2.695 1.00 0.00 H new ATOM 0 HG2 ARG A 6 7.757 0.974 4.320 1.00 0.00 H new ATOM 0 HG3 ARG A 6 9.493 1.181 4.441 1.00 0.00 H new ATOM 0 HD2 ARG A 6 8.159 3.762 4.634 1.00 0.00 H new ATOM 0 HD3 ARG A 6 7.479 2.644 5.799 1.00 0.00 H new ATOM 0 HE ARG A 6 10.343 2.460 5.886 1.00 0.00 H new ATOM 0 HH11 ARG A 6 7.674 4.622 6.729 1.00 0.00 H new ATOM 0 HH12 ARG A 6 8.562 5.385 8.052 1.00 0.00 H new ATOM 0 HH21 ARG A 6 11.469 3.447 7.588 1.00 0.00 H new ATOM 0 HH22 ARG A 6 10.698 4.724 8.536 1.00 0.00 H new ATOM 99 N ALA A 7 7.106 2.638 0.072 1.00 0.00 N ATOM 100 CA ALA A 7 6.037 3.265 -0.696 1.00 0.00 C ATOM 101 C ALA A 7 5.224 2.224 -1.458 1.00 0.00 C ATOM 102 O ALA A 7 4.002 2.331 -1.561 1.00 0.00 O ATOM 103 CB ALA A 7 6.612 4.294 -1.658 1.00 0.00 C ATOM 0 H ALA A 7 8.046 2.930 -0.197 1.00 0.00 H new ATOM 0 HA ALA A 7 5.370 3.769 0.003 1.00 0.00 H new ATOM 0 HB1 ALA A 7 5.803 4.754 -2.225 1.00 0.00 H new ATOM 0 HB2 ALA A 7 7.143 5.062 -1.095 1.00 0.00 H new ATOM 0 HB3 ALA A 7 7.303 3.804 -2.344 1.00 0.00 H new ATOM 109 N THR A 8 5.909 1.215 -1.988 1.00 0.00 N ATOM 110 CA THR A 8 5.251 0.156 -2.736 1.00 0.00 C ATOM 111 C THR A 8 4.229 -0.571 -1.868 1.00 0.00 C ATOM 112 O THR A 8 3.030 -0.538 -2.145 1.00 0.00 O ATOM 113 CB THR A 8 6.285 -0.829 -3.262 1.00 0.00 C ATOM 114 OG1 THR A 8 7.505 -0.171 -3.554 1.00 0.00 O ATOM 115 CG2 THR A 8 5.841 -1.553 -4.513 1.00 0.00 C ATOM 0 H THR A 8 6.921 1.111 -1.912 1.00 0.00 H new ATOM 0 HA THR A 8 4.724 0.607 -3.577 1.00 0.00 H new ATOM 0 HB THR A 8 6.414 -1.562 -2.466 1.00 0.00 H new ATOM 0 HG1 THR A 8 8.156 -0.822 -3.889 1.00 0.00 H new ATOM 0 HG21 THR A 8 6.625 -2.239 -4.834 1.00 0.00 H new ATOM 0 HG22 THR A 8 4.930 -2.114 -4.305 1.00 0.00 H new ATOM 0 HG23 THR A 8 5.647 -0.828 -5.304 1.00 0.00 H new ATOM 123 N ARG A 9 4.711 -1.222 -0.815 1.00 0.00 N ATOM 124 CA ARG A 9 3.837 -1.951 0.096 1.00 0.00 C ATOM 125 C ARG A 9 2.822 -1.009 0.738 1.00 0.00 C ATOM 126 O ARG A 9 1.701 -1.408 1.053 1.00 0.00 O ATOM 127 CB ARG A 9 4.661 -2.649 1.180 1.00 0.00 C ATOM 128 CG ARG A 9 4.159 -4.043 1.524 1.00 0.00 C ATOM 129 CD ARG A 9 3.325 -4.040 2.796 1.00 0.00 C ATOM 130 NE ARG A 9 1.965 -4.520 2.561 1.00 0.00 N ATOM 131 CZ ARG A 9 1.154 -4.951 3.524 1.00 0.00 C ATOM 132 NH1 ARG A 9 1.560 -4.964 4.787 1.00 0.00 N ATOM 133 NH2 ARG A 9 -0.068 -5.370 3.223 1.00 0.00 N ATOM 0 H ARG A 9 5.701 -1.260 -0.572 1.00 0.00 H new ATOM 0 HA ARG A 9 3.298 -2.704 -0.479 1.00 0.00 H new ATOM 0 HB2 ARG A 9 5.698 -2.717 0.850 1.00 0.00 H new ATOM 0 HB3 ARG A 9 4.653 -2.036 2.082 1.00 0.00 H new ATOM 0 HG2 ARG A 9 3.562 -4.429 0.698 1.00 0.00 H new ATOM 0 HG3 ARG A 9 5.008 -4.716 1.646 1.00 0.00 H new ATOM 0 HD2 ARG A 9 3.806 -4.667 3.546 1.00 0.00 H new ATOM 0 HD3 ARG A 9 3.287 -3.029 3.202 1.00 0.00 H new ATOM 0 HE ARG A 9 1.617 -4.525 1.602 1.00 0.00 H new ATOM 0 HH11 ARG A 9 2.498 -4.642 5.024 1.00 0.00 H new ATOM 0 HH12 ARG A 9 0.934 -5.296 5.521 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -0.386 -5.362 2.254 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -0.690 -5.700 3.961 1.00 0.00 H new ATOM 147 N LEU A 10 3.225 0.244 0.925 1.00 0.00 N ATOM 148 CA LEU A 10 2.355 1.247 1.525 1.00 0.00 C ATOM 149 C LEU A 10 1.215 1.609 0.580 1.00 0.00 C ATOM 150 O LEU A 10 0.047 1.608 0.970 1.00 0.00 O ATOM 151 CB LEU A 10 3.160 2.499 1.877 1.00 0.00 C ATOM 152 CG LEU A 10 3.914 2.430 3.205 1.00 0.00 C ATOM 153 CD1 LEU A 10 5.052 3.439 3.226 1.00 0.00 C ATOM 154 CD2 LEU A 10 2.964 2.671 4.369 1.00 0.00 C ATOM 0 H LEU A 10 4.150 0.588 0.669 1.00 0.00 H new ATOM 0 HA LEU A 10 1.928 0.829 2.437 1.00 0.00 H new ATOM 0 HB2 LEU A 10 3.877 2.688 1.078 1.00 0.00 H new ATOM 0 HB3 LEU A 10 2.482 3.352 1.905 1.00 0.00 H new ATOM 0 HG LEU A 10 4.339 1.432 3.309 1.00 0.00 H new ATOM 0 HD11 LEU A 10 5.577 3.375 4.179 1.00 0.00 H new ATOM 0 HD12 LEU A 10 5.746 3.222 2.414 1.00 0.00 H new ATOM 0 HD13 LEU A 10 4.649 4.444 3.100 1.00 0.00 H new ATOM 0 HD21 LEU A 10 3.517 2.618 5.307 1.00 0.00 H new ATOM 0 HD22 LEU A 10 2.510 3.657 4.270 1.00 0.00 H new ATOM 0 HD23 LEU A 10 2.183 1.910 4.365 1.00 0.00 H new ATOM 166 N LYS A 11 1.562 1.915 -0.666 1.00 0.00 N ATOM 167 CA LYS A 11 0.569 2.277 -1.669 1.00 0.00 C ATOM 168 C LYS A 11 -0.381 1.115 -1.937 1.00 0.00 C ATOM 169 O LYS A 11 -1.596 1.296 -2.004 1.00 0.00 O ATOM 170 CB LYS A 11 1.257 2.699 -2.969 1.00 0.00 C ATOM 171 CG LYS A 11 0.503 3.772 -3.737 1.00 0.00 C ATOM 172 CD LYS A 11 1.445 4.630 -4.566 1.00 0.00 C ATOM 173 CE LYS A 11 1.875 5.876 -3.809 1.00 0.00 C ATOM 174 NZ LYS A 11 1.043 7.058 -4.166 1.00 0.00 N ATOM 0 H LYS A 11 2.524 1.919 -1.005 1.00 0.00 H new ATOM 0 HA LYS A 11 -0.011 3.116 -1.284 1.00 0.00 H new ATOM 0 HB2 LYS A 11 2.258 3.065 -2.738 1.00 0.00 H new ATOM 0 HB3 LYS A 11 1.377 1.824 -3.607 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -0.234 3.304 -4.390 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -0.046 4.403 -3.038 1.00 0.00 H new ATOM 0 HD2 LYS A 11 2.325 4.047 -4.839 1.00 0.00 H new ATOM 0 HD3 LYS A 11 0.953 4.919 -5.495 1.00 0.00 H new ATOM 0 HE2 LYS A 11 1.803 5.692 -2.737 1.00 0.00 H new ATOM 0 HE3 LYS A 11 2.921 6.090 -4.026 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 1.368 7.887 -3.628 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 1.131 7.250 -5.184 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 0.048 6.864 -3.935 1.00 0.00 H new ATOM 188 N ARG A 12 0.183 -0.080 -2.088 1.00 0.00 N ATOM 189 CA ARG A 12 -0.613 -1.274 -2.348 1.00 0.00 C ATOM 190 C ARG A 12 -1.589 -1.537 -1.206 1.00 0.00 C ATOM 191 O ARG A 12 -2.743 -1.903 -1.433 1.00 0.00 O ATOM 192 CB ARG A 12 0.300 -2.486 -2.543 1.00 0.00 C ATOM 193 CG ARG A 12 0.794 -2.654 -3.972 1.00 0.00 C ATOM 194 CD ARG A 12 0.491 -4.043 -4.516 1.00 0.00 C ATOM 195 NE ARG A 12 1.694 -4.713 -5.005 1.00 0.00 N ATOM 196 CZ ARG A 12 2.402 -4.295 -6.051 1.00 0.00 C ATOM 197 NH1 ARG A 12 2.036 -3.209 -6.719 1.00 0.00 N ATOM 198 NH2 ARG A 12 3.482 -4.966 -6.431 1.00 0.00 N ATOM 0 H ARG A 12 1.188 -0.247 -2.035 1.00 0.00 H new ATOM 0 HA ARG A 12 -1.186 -1.108 -3.260 1.00 0.00 H new ATOM 0 HB2 ARG A 12 1.159 -2.393 -1.879 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -0.237 -3.386 -2.245 1.00 0.00 H new ATOM 0 HG2 ARG A 12 0.325 -1.904 -4.609 1.00 0.00 H new ATOM 0 HG3 ARG A 12 1.869 -2.476 -4.008 1.00 0.00 H new ATOM 0 HD2 ARG A 12 0.032 -4.647 -3.733 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -0.235 -3.965 -5.325 1.00 0.00 H new ATOM 0 HE ARG A 12 2.010 -5.550 -4.516 1.00 0.00 H new ATOM 0 HH11 ARG A 12 1.207 -2.689 -6.432 1.00 0.00 H new ATOM 0 HH12 ARG A 12 2.584 -2.894 -7.520 1.00 0.00 H new ATOM 0 HH21 ARG A 12 3.769 -5.802 -5.921 1.00 0.00 H new ATOM 0 HH22 ARG A 12 4.025 -4.646 -7.233 1.00 0.00 H new ATOM 212 N MET A 13 -1.120 -1.349 0.022 1.00 0.00 N ATOM 213 CA MET A 13 -1.951 -1.567 1.199 1.00 0.00 C ATOM 214 C MET A 13 -3.083 -0.547 1.264 1.00 0.00 C ATOM 215 O MET A 13 -4.200 -0.870 1.669 1.00 0.00 O ATOM 216 CB MET A 13 -1.103 -1.486 2.470 1.00 0.00 C ATOM 217 CG MET A 13 -1.716 -2.211 3.657 1.00 0.00 C ATOM 218 SD MET A 13 -1.420 -1.360 5.219 1.00 0.00 S ATOM 219 CE MET A 13 0.364 -1.475 5.335 1.00 0.00 C ATOM 0 H MET A 13 -0.168 -1.046 0.228 1.00 0.00 H new ATOM 0 HA MET A 13 -2.388 -2.563 1.124 1.00 0.00 H new ATOM 0 HB2 MET A 13 -0.118 -1.906 2.267 1.00 0.00 H new ATOM 0 HB3 MET A 13 -0.955 -0.438 2.732 1.00 0.00 H new ATOM 0 HG2 MET A 13 -2.790 -2.312 3.501 1.00 0.00 H new ATOM 0 HG3 MET A 13 -1.306 -3.219 3.713 1.00 0.00 H new ATOM 0 HE1 MET A 13 0.659 -1.506 6.384 1.00 0.00 H new ATOM 0 HE2 MET A 13 0.703 -2.383 4.836 1.00 0.00 H new ATOM 0 HE3 MET A 13 0.816 -0.607 4.856 1.00 0.00 H new ATOM 229 N SER A 14 -2.787 0.686 0.865 1.00 0.00 N ATOM 230 CA SER A 14 -3.779 1.753 0.882 1.00 0.00 C ATOM 231 C SER A 14 -4.806 1.566 -0.227 1.00 0.00 C ATOM 232 O SER A 14 -6.007 1.495 0.032 1.00 0.00 O ATOM 233 CB SER A 14 -3.097 3.115 0.741 1.00 0.00 C ATOM 234 OG SER A 14 -2.773 3.657 2.010 1.00 0.00 O ATOM 0 H SER A 14 -1.868 0.970 0.526 1.00 0.00 H new ATOM 0 HA SER A 14 -4.299 1.712 1.839 1.00 0.00 H new ATOM 0 HB2 SER A 14 -2.191 3.011 0.144 1.00 0.00 H new ATOM 0 HB3 SER A 14 -3.754 3.801 0.206 1.00 0.00 H new ATOM 0 HG SER A 14 -2.337 4.527 1.893 1.00 0.00 H new ATOM 240 N GLU A 15 -4.328 1.484 -1.463 1.00 0.00 N ATOM 241 CA GLU A 15 -5.205 1.302 -2.611 1.00 0.00 C ATOM 242 C GLU A 15 -6.130 0.109 -2.396 1.00 0.00 C ATOM 243 O GLU A 15 -7.319 0.165 -2.712 1.00 0.00 O ATOM 244 CB GLU A 15 -4.377 1.105 -3.880 1.00 0.00 C ATOM 245 CG GLU A 15 -3.344 -0.004 -3.768 1.00 0.00 C ATOM 246 CD GLU A 15 -3.828 -1.314 -4.358 1.00 0.00 C ATOM 247 OE1 GLU A 15 -5.050 -1.567 -4.318 1.00 0.00 O ATOM 248 OE2 GLU A 15 -2.984 -2.086 -4.860 1.00 0.00 O ATOM 0 H GLU A 15 -3.336 1.541 -1.695 1.00 0.00 H new ATOM 0 HA GLU A 15 -5.817 2.197 -2.724 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -5.048 0.883 -4.710 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -3.870 2.039 -4.121 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -2.430 0.303 -4.276 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -3.090 -0.154 -2.719 1.00 0.00 H new ATOM 255 N TYR A 16 -5.577 -0.966 -1.844 1.00 0.00 N ATOM 256 CA TYR A 16 -6.351 -2.168 -1.572 1.00 0.00 C ATOM 257 C TYR A 16 -7.412 -1.888 -0.516 1.00 0.00 C ATOM 258 O TYR A 16 -8.595 -2.158 -0.720 1.00 0.00 O ATOM 259 CB TYR A 16 -5.434 -3.296 -1.100 1.00 0.00 C ATOM 260 CG TYR A 16 -6.014 -4.677 -1.308 1.00 0.00 C ATOM 261 CD1 TYR A 16 -6.004 -5.273 -2.562 1.00 0.00 C ATOM 262 CD2 TYR A 16 -6.572 -5.383 -0.250 1.00 0.00 C ATOM 263 CE1 TYR A 16 -6.533 -6.535 -2.757 1.00 0.00 C ATOM 264 CE2 TYR A 16 -7.103 -6.646 -0.436 1.00 0.00 C ATOM 265 CZ TYR A 16 -7.081 -7.216 -1.691 1.00 0.00 C ATOM 266 OH TYR A 16 -7.609 -8.473 -1.881 1.00 0.00 O ATOM 0 H TYR A 16 -4.595 -1.028 -1.577 1.00 0.00 H new ATOM 0 HA TYR A 16 -6.843 -2.476 -2.495 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -4.484 -3.227 -1.631 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -5.218 -3.158 -0.041 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -5.576 -4.742 -3.399 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -6.591 -4.938 0.734 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -6.517 -6.985 -3.739 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -7.532 -7.183 0.397 1.00 0.00 H new ATOM 0 HH TYR A 16 -7.954 -8.815 -1.030 1.00 0.00 H new ATOM 276 N ALA A 17 -6.976 -1.338 0.614 1.00 0.00 N ATOM 277 CA ALA A 17 -7.884 -1.010 1.708 1.00 0.00 C ATOM 278 C ALA A 17 -9.005 -0.097 1.230 1.00 0.00 C ATOM 279 O ALA A 17 -10.179 -0.346 1.501 1.00 0.00 O ATOM 280 CB ALA A 17 -7.118 -0.357 2.849 1.00 0.00 C ATOM 0 H ALA A 17 -5.999 -1.110 0.796 1.00 0.00 H new ATOM 0 HA ALA A 17 -8.332 -1.935 2.069 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -7.807 -0.117 3.659 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -6.354 -1.043 3.214 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -6.644 0.558 2.493 1.00 0.00 H new ATOM 286 N ALA A 18 -8.636 0.958 0.513 1.00 0.00 N ATOM 287 CA ALA A 18 -9.610 1.907 -0.010 1.00 0.00 C ATOM 288 C ALA A 18 -10.652 1.202 -0.869 1.00 0.00 C ATOM 289 O ALA A 18 -11.837 1.177 -0.536 1.00 0.00 O ATOM 290 CB ALA A 18 -8.908 2.984 -0.821 1.00 0.00 C ATOM 0 H ALA A 18 -7.667 1.178 0.281 1.00 0.00 H new ATOM 0 HA ALA A 18 -10.120 2.371 0.834 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -9.646 3.688 -1.207 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -8.199 3.514 -0.185 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -8.375 2.524 -1.653 1.00 0.00 H new ATOM 296 N LYS A 19 -10.195 0.630 -1.977 1.00 0.00 N ATOM 297 CA LYS A 19 -11.076 -0.081 -2.899 1.00 0.00 C ATOM 298 C LYS A 19 -11.958 -1.089 -2.162 1.00 0.00 C ATOM 299 O LYS A 19 -13.183 -1.048 -2.270 1.00 0.00 O ATOM 300 CB LYS A 19 -10.250 -0.794 -3.973 1.00 0.00 C ATOM 301 CG LYS A 19 -10.535 -0.305 -5.383 1.00 0.00 C ATOM 302 CD LYS A 19 -9.804 -1.141 -6.421 1.00 0.00 C ATOM 303 CE LYS A 19 -8.495 -0.492 -6.842 1.00 0.00 C ATOM 304 NZ LYS A 19 -8.358 -0.428 -8.324 1.00 0.00 N ATOM 0 H LYS A 19 -9.215 0.644 -2.260 1.00 0.00 H new ATOM 0 HA LYS A 19 -11.727 0.653 -3.373 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -9.191 -0.656 -3.756 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -10.449 -1.864 -3.921 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -11.608 -0.344 -5.573 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -10.232 0.738 -5.476 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -9.605 -2.133 -6.015 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -10.441 -1.276 -7.295 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -8.440 0.515 -6.429 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -7.660 -1.055 -6.424 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -7.453 0.021 -8.570 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -8.385 -1.390 -8.717 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -9.140 0.130 -8.721 1.00 0.00 H new ATOM 318 N ARG A 20 -11.328 -1.996 -1.421 1.00 0.00 N ATOM 319 CA ARG A 20 -12.059 -3.013 -0.678 1.00 0.00 C ATOM 320 C ARG A 20 -13.011 -2.380 0.334 1.00 0.00 C ATOM 321 O ARG A 20 -14.176 -2.767 0.430 1.00 0.00 O ATOM 322 CB ARG A 20 -11.082 -3.962 0.024 1.00 0.00 C ATOM 323 CG ARG A 20 -10.460 -3.392 1.290 1.00 0.00 C ATOM 324 CD ARG A 20 -9.506 -4.384 1.935 1.00 0.00 C ATOM 325 NE ARG A 20 -10.173 -5.219 2.931 1.00 0.00 N ATOM 326 CZ ARG A 20 -10.424 -4.828 4.179 1.00 0.00 C ATOM 327 NH1 ARG A 20 -10.072 -3.615 4.586 1.00 0.00 N ATOM 328 NH2 ARG A 20 -11.030 -5.653 5.022 1.00 0.00 N ATOM 0 H ARG A 20 -10.314 -2.046 -1.320 1.00 0.00 H new ATOM 0 HA ARG A 20 -12.658 -3.586 -1.386 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -11.605 -4.885 0.274 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -10.286 -4.225 -0.672 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -9.925 -2.473 1.052 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -11.247 -3.129 1.997 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -9.068 -5.019 1.165 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -8.685 -3.843 2.407 1.00 0.00 H new ATOM 0 HE ARG A 20 -10.464 -6.157 2.654 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -9.606 -2.976 3.942 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -10.267 -3.322 5.543 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -11.303 -6.586 4.714 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -11.223 -5.354 5.978 1.00 0.00 H new ATOM 342 N LEU A 21 -12.509 -1.404 1.083 1.00 0.00 N ATOM 343 CA LEU A 21 -13.317 -0.718 2.085 1.00 0.00 C ATOM 344 C LEU A 21 -14.575 -0.125 1.459 1.00 0.00 C ATOM 345 O LEU A 21 -15.642 -0.116 2.073 1.00 0.00 O ATOM 346 CB LEU A 21 -12.500 0.386 2.754 1.00 0.00 C ATOM 347 CG LEU A 21 -11.553 -0.086 3.859 1.00 0.00 C ATOM 348 CD1 LEU A 21 -10.469 0.950 4.111 1.00 0.00 C ATOM 349 CD2 LEU A 21 -12.328 -0.373 5.136 1.00 0.00 C ATOM 0 H LEU A 21 -11.547 -1.070 1.015 1.00 0.00 H new ATOM 0 HA LEU A 21 -13.618 -1.448 2.836 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -11.915 0.898 1.990 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -13.187 1.121 3.175 1.00 0.00 H new ATOM 0 HG LEU A 21 -11.074 -1.009 3.533 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -9.805 0.597 4.900 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -9.896 1.107 3.197 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -10.928 1.890 4.417 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -11.640 -0.708 5.912 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -12.834 0.534 5.466 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -13.067 -1.152 4.946 1.00 0.00 H new