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= 0.0421 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 9.224 0.998 0.641 1.00 0.00 N ATOM 76 CA ARG A 6 8.234 1.544 1.561 1.00 0.00 C ATOM 77 C ARG A 6 7.001 2.033 0.809 1.00 0.00 C ATOM 78 O ARG A 6 5.875 1.648 1.126 1.00 0.00 O ATOM 79 CB ARG A 6 8.840 2.685 2.374 1.00 0.00 C ATOM 80 CG ARG A 6 8.931 2.385 3.861 1.00 0.00 C ATOM 81 CD ARG A 6 7.581 1.986 4.437 1.00 0.00 C ATOM 82 NE ARG A 6 7.558 0.588 4.860 1.00 0.00 N ATOM 83 CZ ARG A 6 6.473 -0.030 5.320 1.00 0.00 C ATOM 84 NH1 ARG A 6 5.321 0.622 5.419 1.00 0.00 N ATOM 85 NH2 ARG A 6 6.539 -1.304 5.683 1.00 0.00 N ATOM 0 HA ARG A 6 7.927 0.748 2.240 1.00 0.00 H new ATOM 0 HB2 ARG A 6 9.838 2.903 1.993 1.00 0.00 H new ATOM 0 HB3 ARG A 6 8.240 3.583 2.228 1.00 0.00 H new ATOM 0 HG2 ARG A 6 9.649 1.582 4.027 1.00 0.00 H new ATOM 0 HG3 ARG A 6 9.306 3.263 4.387 1.00 0.00 H new ATOM 0 HD2 ARG A 6 7.346 2.626 5.288 1.00 0.00 H new ATOM 0 HD3 ARG A 6 6.805 2.151 3.690 1.00 0.00 H new ATOM 0 HE ARG A 6 8.425 0.054 4.799 1.00 0.00 H new ATOM 0 HH11 ARG A 6 5.264 1.602 5.142 1.00 0.00 H new ATOM 0 HH12 ARG A 6 4.493 0.143 5.772 1.00 0.00 H new ATOM 0 HH21 ARG A 6 7.422 -1.810 5.610 1.00 0.00 H new ATOM 0 HH22 ARG A 6 5.707 -1.778 6.036 1.00 0.00 H new ATOM 99 N ALA A 7 7.221 2.884 -0.187 1.00 0.00 N ATOM 100 CA ALA A 7 6.129 3.428 -0.985 1.00 0.00 C ATOM 101 C ALA A 7 5.361 2.320 -1.697 1.00 0.00 C ATOM 102 O ALA A 7 4.137 2.379 -1.817 1.00 0.00 O ATOM 103 CB ALA A 7 6.663 4.435 -1.992 1.00 0.00 C ATOM 0 H ALA A 7 8.147 3.212 -0.461 1.00 0.00 H new ATOM 0 HA ALA A 7 5.438 3.935 -0.311 1.00 0.00 H new ATOM 0 HB1 ALA A 7 5.837 4.833 -2.581 1.00 0.00 H new ATOM 0 HB2 ALA A 7 7.158 5.250 -1.464 1.00 0.00 H new ATOM 0 HB3 ALA A 7 7.377 3.944 -2.653 1.00 0.00 H new ATOM 109 N THR A 8 6.085 1.308 -2.167 1.00 0.00 N ATOM 110 CA THR A 8 5.470 0.188 -2.864 1.00 0.00 C ATOM 111 C THR A 8 4.435 -0.500 -1.981 1.00 0.00 C ATOM 112 O THR A 8 3.241 -0.492 -2.283 1.00 0.00 O ATOM 113 CB THR A 8 6.536 -0.811 -3.291 1.00 0.00 C ATOM 114 OG1 THR A 8 7.738 -0.148 -3.640 1.00 0.00 O ATOM 115 CG2 THR A 8 6.121 -1.664 -4.468 1.00 0.00 C ATOM 0 H THR A 8 7.099 1.243 -2.077 1.00 0.00 H new ATOM 0 HA THR A 8 4.964 0.573 -3.749 1.00 0.00 H new ATOM 0 HB THR A 8 6.682 -1.460 -2.428 1.00 0.00 H new ATOM 0 HG1 THR A 8 8.410 -0.809 -3.910 1.00 0.00 H new ATOM 0 HG21 THR A 8 6.927 -2.353 -4.720 1.00 0.00 H new ATOM 0 HG22 THR A 8 5.226 -2.230 -4.209 1.00 0.00 H new ATOM 0 HG23 THR A 8 5.910 -1.024 -5.325 1.00 0.00 H new ATOM 123 N ARG A 9 4.900 -1.091 -0.886 1.00 0.00 N ATOM 124 CA ARG A 9 4.015 -1.781 0.045 1.00 0.00 C ATOM 125 C ARG A 9 2.979 -0.820 0.620 1.00 0.00 C ATOM 126 O ARG A 9 1.831 -1.197 0.856 1.00 0.00 O ATOM 127 CB ARG A 9 4.825 -2.412 1.178 1.00 0.00 C ATOM 128 CG ARG A 9 4.233 -3.713 1.697 1.00 0.00 C ATOM 129 CD ARG A 9 5.084 -4.914 1.309 1.00 0.00 C ATOM 130 NE ARG A 9 4.367 -5.828 0.424 1.00 0.00 N ATOM 131 CZ ARG A 9 4.721 -7.095 0.223 1.00 0.00 C ATOM 132 NH1 ARG A 9 5.781 -7.602 0.840 1.00 0.00 N ATOM 133 NH2 ARG A 9 4.013 -7.858 -0.599 1.00 0.00 N ATOM 0 H ARG A 9 5.885 -1.106 -0.621 1.00 0.00 H new ATOM 0 HA ARG A 9 3.494 -2.567 -0.501 1.00 0.00 H new ATOM 0 HB2 ARG A 9 5.840 -2.599 0.828 1.00 0.00 H new ATOM 0 HB3 ARG A 9 4.897 -1.701 2.001 1.00 0.00 H new ATOM 0 HG2 ARG A 9 4.145 -3.665 2.782 1.00 0.00 H new ATOM 0 HG3 ARG A 9 3.225 -3.838 1.301 1.00 0.00 H new ATOM 0 HD2 ARG A 9 5.993 -4.570 0.816 1.00 0.00 H new ATOM 0 HD3 ARG A 9 5.391 -5.447 2.209 1.00 0.00 H new ATOM 0 HE ARG A 9 3.547 -5.475 -0.069 1.00 0.00 H new ATOM 0 HH11 ARG A 9 6.330 -7.020 1.473 1.00 0.00 H new ATOM 0 HH12 ARG A 9 6.047 -8.574 0.682 1.00 0.00 H new ATOM 0 HH21 ARG A 9 3.198 -7.474 -1.077 1.00 0.00 H new ATOM 0 HH22 ARG A 9 4.284 -8.829 -0.754 1.00 0.00 H new ATOM 147 N LEU A 10 3.394 0.422 0.843 1.00 0.00 N ATOM 148 CA LEU A 10 2.505 1.440 1.390 1.00 0.00 C ATOM 149 C LEU A 10 1.370 1.750 0.421 1.00 0.00 C ATOM 150 O LEU A 10 0.205 1.819 0.813 1.00 0.00 O ATOM 151 CB LEU A 10 3.290 2.716 1.698 1.00 0.00 C ATOM 152 CG LEU A 10 4.019 2.721 3.042 1.00 0.00 C ATOM 153 CD1 LEU A 10 5.065 3.825 3.079 1.00 0.00 C ATOM 154 CD2 LEU A 10 3.027 2.886 4.184 1.00 0.00 C ATOM 0 H LEU A 10 4.342 0.748 0.653 1.00 0.00 H new ATOM 0 HA LEU A 10 2.074 1.053 2.313 1.00 0.00 H new ATOM 0 HB2 LEU A 10 4.021 2.874 0.905 1.00 0.00 H new ATOM 0 HB3 LEU A 10 2.603 3.562 1.672 1.00 0.00 H new ATOM 0 HG LEU A 10 4.527 1.764 3.162 1.00 0.00 H new ATOM 0 HD11 LEU A 10 5.573 3.813 4.043 1.00 0.00 H new ATOM 0 HD12 LEU A 10 5.792 3.664 2.283 1.00 0.00 H new ATOM 0 HD13 LEU A 10 4.580 4.791 2.937 1.00 0.00 H new ATOM 0 HD21 LEU A 10 3.562 2.887 5.134 1.00 0.00 H new ATOM 0 HD22 LEU A 10 2.492 3.828 4.068 1.00 0.00 H new ATOM 0 HD23 LEU A 10 2.315 2.060 4.170 1.00 0.00 H new ATOM 166 N LYS A 11 1.719 1.940 -0.847 1.00 0.00 N ATOM 167 CA LYS A 11 0.732 2.247 -1.876 1.00 0.00 C ATOM 168 C LYS A 11 -0.259 1.099 -2.044 1.00 0.00 C ATOM 169 O LYS A 11 -1.471 1.310 -2.051 1.00 0.00 O ATOM 170 CB LYS A 11 1.427 2.534 -3.207 1.00 0.00 C ATOM 171 CG LYS A 11 0.536 3.235 -4.220 1.00 0.00 C ATOM 172 CD LYS A 11 0.684 4.746 -4.141 1.00 0.00 C ATOM 173 CE LYS A 11 0.835 5.364 -5.522 1.00 0.00 C ATOM 174 NZ LYS A 11 2.249 5.342 -5.989 1.00 0.00 N ATOM 0 H LYS A 11 2.679 1.887 -1.187 1.00 0.00 H new ATOM 0 HA LYS A 11 0.181 3.133 -1.561 1.00 0.00 H new ATOM 0 HB2 LYS A 11 2.307 3.150 -3.022 1.00 0.00 H new ATOM 0 HB3 LYS A 11 1.779 1.595 -3.634 1.00 0.00 H new ATOM 0 HG2 LYS A 11 0.789 2.896 -5.225 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -0.504 2.960 -4.043 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -0.187 5.172 -3.644 1.00 0.00 H new ATOM 0 HD3 LYS A 11 1.553 4.996 -3.532 1.00 0.00 H new ATOM 0 HE2 LYS A 11 0.210 4.823 -6.232 1.00 0.00 H new ATOM 0 HE3 LYS A 11 0.476 6.393 -5.501 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 2.309 5.772 -6.934 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 2.842 5.880 -5.325 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 2.584 4.359 -6.034 1.00 0.00 H new ATOM 188 N ARG A 12 0.265 -0.115 -2.182 1.00 0.00 N ATOM 189 CA ARG A 12 -0.575 -1.295 -2.354 1.00 0.00 C ATOM 190 C ARG A 12 -1.544 -1.452 -1.185 1.00 0.00 C ATOM 191 O ARG A 12 -2.740 -1.665 -1.381 1.00 0.00 O ATOM 192 CB ARG A 12 0.292 -2.549 -2.486 1.00 0.00 C ATOM 193 CG ARG A 12 -0.201 -3.520 -3.548 1.00 0.00 C ATOM 194 CD ARG A 12 -0.093 -4.964 -3.082 1.00 0.00 C ATOM 195 NE ARG A 12 -1.398 -5.619 -3.027 1.00 0.00 N ATOM 196 CZ ARG A 12 -2.045 -6.073 -4.097 1.00 0.00 C ATOM 197 NH1 ARG A 12 -1.512 -5.947 -5.307 1.00 0.00 N ATOM 198 NH2 ARG A 12 -3.229 -6.655 -3.959 1.00 0.00 N ATOM 0 H ARG A 12 1.267 -0.307 -2.178 1.00 0.00 H new ATOM 0 HA ARG A 12 -1.156 -1.165 -3.267 1.00 0.00 H new ATOM 0 HB2 ARG A 12 1.313 -2.251 -2.724 1.00 0.00 H new ATOM 0 HB3 ARG A 12 0.325 -3.061 -1.524 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -1.238 -3.294 -3.795 1.00 0.00 H new ATOM 0 HG3 ARG A 12 0.380 -3.387 -4.461 1.00 0.00 H new ATOM 0 HD2 ARG A 12 0.561 -5.515 -3.757 1.00 0.00 H new ATOM 0 HD3 ARG A 12 0.370 -4.993 -2.095 1.00 0.00 H new ATOM 0 HE ARG A 12 -1.839 -5.735 -2.115 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -0.602 -5.500 -5.419 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -2.013 -6.297 -6.124 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -3.643 -6.754 -3.032 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -3.725 -7.003 -4.780 1.00 0.00 H new ATOM 212 N MET A 13 -1.018 -1.347 0.031 1.00 0.00 N ATOM 213 CA MET A 13 -1.836 -1.479 1.230 1.00 0.00 C ATOM 214 C MET A 13 -2.856 -0.348 1.323 1.00 0.00 C ATOM 215 O MET A 13 -3.957 -0.533 1.842 1.00 0.00 O ATOM 216 CB MET A 13 -0.950 -1.489 2.478 1.00 0.00 C ATOM 217 CG MET A 13 -1.326 -2.568 3.481 1.00 0.00 C ATOM 218 SD MET A 13 -2.232 -1.917 4.897 1.00 0.00 S ATOM 219 CE MET A 13 -1.544 -2.907 6.222 1.00 0.00 C ATOM 0 H MET A 13 -0.030 -1.171 0.212 1.00 0.00 H new ATOM 0 HA MET A 13 -2.376 -2.424 1.169 1.00 0.00 H new ATOM 0 HB2 MET A 13 0.088 -1.631 2.176 1.00 0.00 H new ATOM 0 HB3 MET A 13 -1.010 -0.515 2.964 1.00 0.00 H new ATOM 0 HG2 MET A 13 -1.932 -3.325 2.984 1.00 0.00 H new ATOM 0 HG3 MET A 13 -0.421 -3.064 3.831 1.00 0.00 H new ATOM 0 HE1 MET A 13 -2.006 -2.621 7.167 1.00 0.00 H new ATOM 0 HE2 MET A 13 -1.739 -3.962 6.027 1.00 0.00 H new ATOM 0 HE3 MET A 13 -0.468 -2.741 6.279 1.00 0.00 H new ATOM 229 N SER A 14 -2.481 0.824 0.820 1.00 0.00 N ATOM 230 CA SER A 14 -3.362 1.984 0.849 1.00 0.00 C ATOM 231 C SER A 14 -4.499 1.834 -0.153 1.00 0.00 C ATOM 232 O SER A 14 -5.672 1.834 0.220 1.00 0.00 O ATOM 233 CB SER A 14 -2.572 3.261 0.557 1.00 0.00 C ATOM 234 OG SER A 14 -3.307 4.413 0.931 1.00 0.00 O ATOM 0 H SER A 14 -1.573 0.994 0.388 1.00 0.00 H new ATOM 0 HA SER A 14 -3.793 2.053 1.848 1.00 0.00 H new ATOM 0 HB2 SER A 14 -1.626 3.238 1.098 1.00 0.00 H new ATOM 0 HB3 SER A 14 -2.331 3.308 -0.505 1.00 0.00 H new ATOM 0 HG SER A 14 -2.779 5.215 0.736 1.00 0.00 H new ATOM 240 N GLU A 15 -4.147 1.703 -1.428 1.00 0.00 N ATOM 241 CA GLU A 15 -5.140 1.548 -2.481 1.00 0.00 C ATOM 242 C GLU A 15 -6.092 0.402 -2.156 1.00 0.00 C ATOM 243 O GLU A 15 -7.284 0.462 -2.463 1.00 0.00 O ATOM 244 CB GLU A 15 -4.452 1.308 -3.827 1.00 0.00 C ATOM 245 CG GLU A 15 -3.551 0.084 -3.853 1.00 0.00 C ATOM 246 CD GLU A 15 -3.730 -0.746 -5.109 1.00 0.00 C ATOM 247 OE1 GLU A 15 -3.773 -0.156 -6.209 1.00 0.00 O ATOM 248 OE2 GLU A 15 -3.828 -1.986 -4.993 1.00 0.00 O ATOM 0 H GLU A 15 -3.181 1.701 -1.755 1.00 0.00 H new ATOM 0 HA GLU A 15 -5.722 2.467 -2.546 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -5.214 1.201 -4.599 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -3.860 2.187 -4.083 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -2.511 0.401 -3.777 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -3.760 -0.535 -2.980 1.00 0.00 H new ATOM 255 N TYR A 16 -5.559 -0.634 -1.514 1.00 0.00 N ATOM 256 CA TYR A 16 -6.359 -1.784 -1.128 1.00 0.00 C ATOM 257 C TYR A 16 -7.316 -1.400 -0.008 1.00 0.00 C ATOM 258 O TYR A 16 -8.527 -1.588 -0.118 1.00 0.00 O ATOM 259 CB TYR A 16 -5.458 -2.934 -0.675 1.00 0.00 C ATOM 260 CG TYR A 16 -6.114 -4.292 -0.768 1.00 0.00 C ATOM 261 CD1 TYR A 16 -7.037 -4.706 0.185 1.00 0.00 C ATOM 262 CD2 TYR A 16 -5.812 -5.161 -1.809 1.00 0.00 C ATOM 263 CE1 TYR A 16 -7.639 -5.947 0.103 1.00 0.00 C ATOM 264 CE2 TYR A 16 -6.410 -6.403 -1.898 1.00 0.00 C ATOM 265 CZ TYR A 16 -7.322 -6.792 -0.940 1.00 0.00 C ATOM 266 OH TYR A 16 -7.920 -8.028 -1.026 1.00 0.00 O ATOM 0 H TYR A 16 -4.575 -0.697 -1.252 1.00 0.00 H new ATOM 0 HA TYR A 16 -6.936 -2.113 -1.992 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -4.553 -2.935 -1.282 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -5.150 -2.759 0.356 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -7.288 -4.047 1.003 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -5.098 -4.860 -2.561 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -8.354 -6.254 0.852 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -6.164 -7.066 -2.714 1.00 0.00 H new ATOM 0 HH TYR A 16 -7.588 -8.498 -1.819 1.00 0.00 H new ATOM 276 N ALA A 17 -6.759 -0.845 1.065 1.00 0.00 N ATOM 277 CA ALA A 17 -7.555 -0.414 2.208 1.00 0.00 C ATOM 278 C ALA A 17 -8.661 0.536 1.766 1.00 0.00 C ATOM 279 O ALA A 17 -9.799 0.437 2.223 1.00 0.00 O ATOM 280 CB ALA A 17 -6.663 0.255 3.244 1.00 0.00 C ATOM 0 H ALA A 17 -5.757 -0.683 1.166 1.00 0.00 H new ATOM 0 HA ALA A 17 -8.019 -1.292 2.658 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -7.267 0.573 4.093 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -5.905 -0.452 3.582 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -6.177 1.123 2.799 1.00 0.00 H new ATOM 286 N ALA A 18 -8.316 1.449 0.864 1.00 0.00 N ATOM 287 CA ALA A 18 -9.276 2.412 0.346 1.00 0.00 C ATOM 288 C ALA A 18 -10.423 1.701 -0.358 1.00 0.00 C ATOM 289 O ALA A 18 -11.574 1.773 0.074 1.00 0.00 O ATOM 290 CB ALA A 18 -8.591 3.374 -0.611 1.00 0.00 C ATOM 0 H ALA A 18 -7.377 1.541 0.477 1.00 0.00 H new ATOM 0 HA ALA A 18 -9.683 2.977 1.185 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -9.320 4.089 -0.992 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -7.799 3.908 -0.086 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -8.162 2.816 -1.443 1.00 0.00 H new ATOM 296 N LYS A 19 -10.097 1.012 -1.446 1.00 0.00 N ATOM 297 CA LYS A 19 -11.095 0.280 -2.220 1.00 0.00 C ATOM 298 C LYS A 19 -11.928 -0.630 -1.320 1.00 0.00 C ATOM 299 O LYS A 19 -13.157 -0.642 -1.401 1.00 0.00 O ATOM 300 CB LYS A 19 -10.416 -0.547 -3.313 1.00 0.00 C ATOM 301 CG LYS A 19 -11.323 -0.853 -4.495 1.00 0.00 C ATOM 302 CD LYS A 19 -10.521 -1.107 -5.761 1.00 0.00 C ATOM 303 CE LYS A 19 -10.269 0.181 -6.529 1.00 0.00 C ATOM 304 NZ LYS A 19 -10.348 -0.025 -8.001 1.00 0.00 N ATOM 0 H LYS A 19 -9.148 0.945 -1.813 1.00 0.00 H new ATOM 0 HA LYS A 19 -11.761 1.007 -2.684 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -9.537 -0.011 -3.670 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -10.065 -1.485 -2.882 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -11.935 -1.726 -4.269 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -12.006 -0.019 -4.657 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -9.569 -1.570 -5.503 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -11.056 -1.812 -6.397 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -11.000 0.932 -6.228 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -9.285 0.572 -6.270 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -10.170 0.877 -8.488 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -9.634 -0.723 -8.293 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -11.295 -0.373 -8.252 1.00 0.00 H new ATOM 318 N ARG A 20 -11.253 -1.391 -0.462 1.00 0.00 N ATOM 319 CA ARG A 20 -11.935 -2.301 0.451 1.00 0.00 C ATOM 320 C ARG A 20 -12.846 -1.536 1.403 1.00 0.00 C ATOM 321 O ARG A 20 -14.033 -1.841 1.525 1.00 0.00 O ATOM 322 CB ARG A 20 -10.919 -3.120 1.244 1.00 0.00 C ATOM 323 CG ARG A 20 -10.828 -4.570 0.800 1.00 0.00 C ATOM 324 CD ARG A 20 -11.687 -5.478 1.667 1.00 0.00 C ATOM 325 NE ARG A 20 -10.893 -6.498 2.350 1.00 0.00 N ATOM 326 CZ ARG A 20 -10.292 -6.313 3.524 1.00 0.00 C ATOM 327 NH1 ARG A 20 -10.382 -5.145 4.150 1.00 0.00 N ATOM 328 NH2 ARG A 20 -9.597 -7.299 4.075 1.00 0.00 N ATOM 0 H ARG A 20 -10.236 -1.395 -0.381 1.00 0.00 H new ATOM 0 HA ARG A 20 -12.549 -2.978 -0.143 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -9.937 -2.657 1.148 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -11.184 -3.088 2.301 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -11.145 -4.653 -0.240 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -9.790 -4.900 0.844 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -12.218 -4.877 2.406 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -12.442 -5.962 1.048 1.00 0.00 H new ATOM 0 HE ARG A 20 -10.793 -7.408 1.899 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -10.914 -4.382 3.732 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -9.919 -5.011 5.049 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -9.523 -8.198 3.600 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -9.136 -7.158 4.974 1.00 0.00 H new ATOM 342 N LEU A 21 -12.281 -0.540 2.078 1.00 0.00 N ATOM 343 CA LEU A 21 -13.038 0.275 3.024 1.00 0.00 C ATOM 344 C LEU A 21 -14.336 0.779 2.401 1.00 0.00 C ATOM 345 O LEU A 21 -15.400 0.711 3.016 1.00 0.00 O ATOM 346 CB LEU A 21 -12.192 1.458 3.498 1.00 0.00 C ATOM 347 CG LEU A 21 -11.346 1.192 4.744 1.00 0.00 C ATOM 348 CD1 LEU A 21 -10.158 2.140 4.794 1.00 0.00 C ATOM 349 CD2 LEU A 21 -12.193 1.328 6.000 1.00 0.00 C ATOM 0 H LEU A 21 -11.300 -0.277 1.988 1.00 0.00 H new ATOM 0 HA LEU A 21 -13.291 -0.351 3.880 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -11.530 1.760 2.686 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -12.854 2.300 3.700 1.00 0.00 H new ATOM 0 HG LEU A 21 -10.967 0.171 4.693 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -9.567 1.936 5.687 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -9.539 1.995 3.909 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -10.515 3.170 4.822 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -11.576 1.136 6.878 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -12.600 2.338 6.057 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -13.011 0.608 5.967 1.00 0.00 H new