USER MOD reduce.3.24.130724 H: found=0, std=0, add=286, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 287 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 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 9 LYS NZ :NH3+ -111:sc= 0.601 (180deg=0.332) USER MOD Single : A 12 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 16 THR OG1 : rot 180:sc= -0.587 USER MOD Single : A 17 LYS NZ :NH3+ -92:sc= 1.18 (180deg=-0.798) USER MOD Single : A 19 SER OG : rot 169:sc= -0.33 USER MOD Single : B 9 LYS NZ :NH3+ -134:sc= 1.15 (180deg=-0.412) USER MOD Single : B 19 GLN : amide:sc= -0.368 K(o=-0.37,f=-2.8!) USER MOD ----------------------------------------------------------------- ATOM 82 N GLU B 6 6.730 -4.144 -4.234 1.00 0.00 N ATOM 83 CA GLU B 6 6.480 -4.996 -3.146 1.00 0.00 C ATOM 84 C GLU B 6 5.015 -5.279 -3.159 1.00 0.00 C ATOM 85 O GLU B 6 4.239 -4.507 -3.739 1.00 0.00 O ATOM 86 CB GLU B 6 6.866 -4.294 -1.841 1.00 0.00 C ATOM 87 CG GLU B 6 6.867 -5.187 -0.615 1.00 0.00 C ATOM 88 CD GLU B 6 7.375 -4.494 0.612 1.00 0.00 C ATOM 89 OE1 GLU B 6 6.699 -3.576 1.114 1.00 0.00 O ATOM 90 OE2 GLU B 6 8.451 -4.891 1.122 1.00 0.00 O ATOM 0 HA GLU B 6 7.060 -5.916 -3.218 1.00 0.00 H new ATOM 0 HB2 GLU B 6 7.859 -3.860 -1.958 1.00 0.00 H new ATOM 0 HB3 GLU B 6 6.175 -3.468 -1.671 1.00 0.00 H new ATOM 0 HG2 GLU B 6 5.854 -5.544 -0.431 1.00 0.00 H new ATOM 0 HG3 GLU B 6 7.483 -6.064 -0.812 1.00 0.00 H new ATOM 97 N VAL B 7 4.652 -6.319 -2.517 1.00 0.00 N ATOM 98 CA VAL B 7 3.296 -6.760 -2.436 1.00 0.00 C ATOM 99 C VAL B 7 3.035 -7.278 -1.031 1.00 0.00 C ATOM 100 O VAL B 7 3.708 -8.196 -0.543 1.00 0.00 O ATOM 101 CB VAL B 7 2.936 -7.816 -3.538 1.00 0.00 C ATOM 102 CG1 VAL B 7 3.825 -9.057 -3.480 1.00 0.00 C ATOM 103 CG2 VAL B 7 1.463 -8.197 -3.468 1.00 0.00 C ATOM 0 H VAL B 7 5.306 -6.916 -2.011 1.00 0.00 H new ATOM 0 HA VAL B 7 2.638 -5.914 -2.634 1.00 0.00 H new ATOM 0 HB VAL B 7 3.126 -7.340 -4.500 1.00 0.00 H new ATOM 0 HG11 VAL B 7 3.530 -9.753 -4.266 1.00 0.00 H new ATOM 0 HG12 VAL B 7 4.866 -8.766 -3.625 1.00 0.00 H new ATOM 0 HG13 VAL B 7 3.714 -9.539 -2.508 1.00 0.00 H new ATOM 0 HG21 VAL B 7 1.240 -8.930 -4.243 1.00 0.00 H new ATOM 0 HG22 VAL B 7 1.244 -8.625 -2.490 1.00 0.00 H new ATOM 0 HG23 VAL B 7 0.850 -7.309 -3.622 1.00 0.00 H new ATOM 113 N ILE B 8 2.117 -6.665 -0.371 1.00 0.00 N ATOM 114 CA ILE B 8 1.813 -6.981 1.001 1.00 0.00 C ATOM 115 C ILE B 8 0.347 -7.275 1.128 1.00 0.00 C ATOM 116 O ILE B 8 -0.402 -7.091 0.178 1.00 0.00 O ATOM 117 CB ILE B 8 2.193 -5.820 1.957 1.00 0.00 C ATOM 118 CG1 ILE B 8 1.452 -4.536 1.547 1.00 0.00 C ATOM 119 CG2 ILE B 8 3.708 -5.613 1.992 1.00 0.00 C ATOM 120 CD1 ILE B 8 1.824 -3.306 2.345 1.00 0.00 C ATOM 0 H ILE B 8 1.543 -5.919 -0.763 1.00 0.00 H new ATOM 0 HA ILE B 8 2.402 -7.853 1.285 1.00 0.00 H new ATOM 0 HB ILE B 8 1.883 -6.081 2.969 1.00 0.00 H new ATOM 0 HG12 ILE B 8 1.648 -4.341 0.493 1.00 0.00 H new ATOM 0 HG13 ILE B 8 0.380 -4.705 1.645 1.00 0.00 H new ATOM 0 HG21 ILE B 8 3.948 -4.793 2.669 1.00 0.00 H new ATOM 0 HG22 ILE B 8 4.192 -6.525 2.341 1.00 0.00 H new ATOM 0 HG23 ILE B 8 4.066 -5.372 0.991 1.00 0.00 H new ATOM 0 HD11 ILE B 8 1.251 -2.451 1.985 1.00 0.00 H new ATOM 0 HD12 ILE B 8 1.600 -3.474 3.398 1.00 0.00 H new ATOM 0 HD13 ILE B 8 2.889 -3.105 2.228 1.00 0.00 H new ATOM 132 N LYS B 9 -0.046 -7.722 2.272 1.00 0.00 N ATOM 133 CA LYS B 9 -1.418 -8.043 2.544 1.00 0.00 C ATOM 134 C LYS B 9 -1.789 -7.440 3.885 1.00 0.00 C ATOM 135 O LYS B 9 -1.527 -8.029 4.940 1.00 0.00 O ATOM 136 CB LYS B 9 -1.629 -9.564 2.553 1.00 0.00 C ATOM 137 CG LYS B 9 -3.071 -9.992 2.770 1.00 0.00 C ATOM 138 CD LYS B 9 -3.199 -11.499 2.814 1.00 0.00 C ATOM 139 CE LYS B 9 -4.643 -11.925 2.992 1.00 0.00 C ATOM 140 NZ LYS B 9 -5.240 -11.388 4.231 1.00 0.00 N ATOM 0 H LYS B 9 0.581 -7.879 3.061 1.00 0.00 H new ATOM 0 HA LYS B 9 -2.058 -7.632 1.763 1.00 0.00 H new ATOM 0 HB2 LYS B 9 -1.279 -9.974 1.605 1.00 0.00 H new ATOM 0 HB3 LYS B 9 -1.010 -10.001 3.337 1.00 0.00 H new ATOM 0 HG2 LYS B 9 -3.442 -9.566 3.702 1.00 0.00 H new ATOM 0 HG3 LYS B 9 -3.694 -9.596 1.968 1.00 0.00 H new ATOM 0 HD2 LYS B 9 -2.802 -11.927 1.893 1.00 0.00 H new ATOM 0 HD3 LYS B 9 -2.598 -11.893 3.633 1.00 0.00 H new ATOM 0 HE2 LYS B 9 -5.227 -11.588 2.135 1.00 0.00 H new ATOM 0 HE3 LYS B 9 -4.699 -13.013 3.007 1.00 0.00 H new ATOM 0 HZ1 LYS B 9 -5.756 -12.145 4.724 1.00 0.00 H new ATOM 0 HZ2 LYS B 9 -4.487 -11.023 4.849 1.00 0.00 H new ATOM 0 HZ3 LYS B 9 -5.898 -10.618 3.994 1.00 0.00 H new ATOM 154 N LEU B 10 -2.300 -6.243 3.850 1.00 0.00 N ATOM 155 CA LEU B 10 -2.669 -5.506 5.050 1.00 0.00 C ATOM 156 C LEU B 10 -4.099 -5.100 4.982 1.00 0.00 C ATOM 157 O LEU B 10 -4.754 -5.288 3.964 1.00 0.00 O ATOM 158 CB LEU B 10 -1.793 -4.251 5.251 1.00 0.00 C ATOM 159 CG LEU B 10 -0.445 -4.422 5.980 1.00 0.00 C ATOM 160 CD1 LEU B 10 0.459 -5.426 5.300 1.00 0.00 C ATOM 161 CD2 LEU B 10 0.278 -3.102 6.076 1.00 0.00 C ATOM 0 H LEU B 10 -2.479 -5.735 2.984 1.00 0.00 H new ATOM 0 HA LEU B 10 -2.508 -6.171 5.899 1.00 0.00 H new ATOM 0 HB2 LEU B 10 -1.590 -3.824 4.269 1.00 0.00 H new ATOM 0 HB3 LEU B 10 -2.381 -3.517 5.803 1.00 0.00 H new ATOM 0 HG LEU B 10 -0.680 -4.796 6.976 1.00 0.00 H new ATOM 0 HD11 LEU B 10 1.394 -5.508 5.854 1.00 0.00 H new ATOM 0 HD12 LEU B 10 -0.033 -6.398 5.273 1.00 0.00 H new ATOM 0 HD13 LEU B 10 0.668 -5.097 4.282 1.00 0.00 H new ATOM 0 HD21 LEU B 10 1.227 -3.244 6.594 1.00 0.00 H new ATOM 0 HD22 LEU B 10 0.465 -2.716 5.074 1.00 0.00 H new ATOM 0 HD23 LEU B 10 -0.335 -2.391 6.630 1.00 0.00 H new ATOM 173 N CYS B 11 -4.577 -4.519 6.040 1.00 0.00 N ATOM 174 CA CYS B 11 -5.963 -4.088 6.085 1.00 0.00 C ATOM 175 C CYS B 11 -6.093 -2.806 6.895 1.00 0.00 C ATOM 176 O CYS B 11 -5.210 -2.475 7.692 1.00 0.00 O ATOM 177 CB CYS B 11 -6.870 -5.140 6.725 1.00 0.00 C ATOM 178 SG CYS B 11 -6.785 -6.846 6.045 1.00 0.00 S ATOM 0 H CYS B 11 -4.040 -4.328 6.886 1.00 0.00 H new ATOM 0 HA CYS B 11 -6.273 -3.928 5.052 1.00 0.00 H new ATOM 0 HB2 CYS B 11 -6.635 -5.188 7.788 1.00 0.00 H new ATOM 0 HB3 CYS B 11 -7.900 -4.794 6.642 1.00 0.00 H new ATOM 183 N GLY B 12 -7.168 -2.080 6.634 1.00 0.00 N ATOM 184 CA GLY B 12 -7.558 -0.885 7.372 1.00 0.00 C ATOM 185 C GLY B 12 -6.471 0.113 7.650 1.00 0.00 C ATOM 186 O GLY B 12 -5.883 0.723 6.744 1.00 0.00 O ATOM 0 H GLY B 12 -7.815 -2.312 5.880 1.00 0.00 H new ATOM 0 HA2 GLY B 12 -8.349 -0.382 6.815 1.00 0.00 H new ATOM 0 HA3 GLY B 12 -7.987 -1.197 8.324 1.00 0.00 H new ATOM 190 N ARG B 13 -6.219 0.266 8.901 1.00 0.00 N ATOM 191 CA ARG B 13 -5.261 1.213 9.424 1.00 0.00 C ATOM 192 C ARG B 13 -3.833 0.818 9.069 1.00 0.00 C ATOM 193 O ARG B 13 -2.974 1.676 8.896 1.00 0.00 O ATOM 194 CB ARG B 13 -5.459 1.347 10.923 1.00 0.00 C ATOM 195 CG ARG B 13 -6.818 1.932 11.303 1.00 0.00 C ATOM 196 CD ARG B 13 -7.065 1.856 12.795 1.00 0.00 C ATOM 197 NE ARG B 13 -5.997 2.491 13.556 1.00 0.00 N ATOM 198 CZ ARG B 13 -5.340 1.935 14.580 1.00 0.00 C ATOM 199 NH1 ARG B 13 -5.648 0.704 15.003 1.00 0.00 N ATOM 200 NH2 ARG B 13 -4.372 2.605 15.160 1.00 0.00 N ATOM 0 H ARG B 13 -6.684 -0.279 9.627 1.00 0.00 H new ATOM 0 HA ARG B 13 -5.430 2.186 8.962 1.00 0.00 H new ATOM 0 HB2 ARG B 13 -5.351 0.366 11.386 1.00 0.00 H new ATOM 0 HB3 ARG B 13 -4.672 1.980 11.331 1.00 0.00 H new ATOM 0 HG2 ARG B 13 -6.870 2.971 10.978 1.00 0.00 H new ATOM 0 HG3 ARG B 13 -7.606 1.394 10.776 1.00 0.00 H new ATOM 0 HD2 ARG B 13 -8.014 2.337 13.031 1.00 0.00 H new ATOM 0 HD3 ARG B 13 -7.154 0.812 13.096 1.00 0.00 H new ATOM 0 HE ARG B 13 -5.728 3.437 13.286 1.00 0.00 H new ATOM 0 HH11 ARG B 13 -6.391 0.178 14.544 1.00 0.00 H new ATOM 0 HH12 ARG B 13 -5.139 0.291 15.785 1.00 0.00 H new ATOM 0 HH21 ARG B 13 -4.128 3.539 14.829 1.00 0.00 H new ATOM 0 HH22 ARG B 13 -3.863 2.192 15.942 1.00 0.00 H new ATOM 214 N GLU B 14 -3.599 -0.477 8.888 1.00 0.00 N ATOM 215 CA GLU B 14 -2.297 -0.963 8.484 1.00 0.00 C ATOM 216 C GLU B 14 -2.039 -0.559 7.046 1.00 0.00 C ATOM 217 O GLU B 14 -0.916 -0.249 6.672 1.00 0.00 O ATOM 218 CB GLU B 14 -2.207 -2.476 8.650 1.00 0.00 C ATOM 219 CG GLU B 14 -2.124 -2.937 10.085 1.00 0.00 C ATOM 220 CD GLU B 14 -0.892 -2.399 10.763 1.00 0.00 C ATOM 221 OE1 GLU B 14 0.213 -2.621 10.262 1.00 0.00 O ATOM 222 OE2 GLU B 14 -1.009 -1.761 11.827 1.00 0.00 O ATOM 0 H GLU B 14 -4.300 -1.206 9.017 1.00 0.00 H new ATOM 0 HA GLU B 14 -1.533 -0.519 9.123 1.00 0.00 H new ATOM 0 HB2 GLU B 14 -3.079 -2.934 8.183 1.00 0.00 H new ATOM 0 HB3 GLU B 14 -1.330 -2.838 8.113 1.00 0.00 H new ATOM 0 HG2 GLU B 14 -3.012 -2.609 10.626 1.00 0.00 H new ATOM 0 HG3 GLU B 14 -2.114 -4.026 10.119 1.00 0.00 H new ATOM 229 N LEU B 15 -3.103 -0.523 6.253 1.00 0.00 N ATOM 230 CA LEU B 15 -3.010 -0.055 4.868 1.00 0.00 C ATOM 231 C LEU B 15 -2.566 1.382 4.862 1.00 0.00 C ATOM 232 O LEU B 15 -1.701 1.767 4.092 1.00 0.00 O ATOM 233 CB LEU B 15 -4.360 -0.160 4.165 1.00 0.00 C ATOM 234 CG LEU B 15 -4.890 -1.559 3.963 1.00 0.00 C ATOM 235 CD1 LEU B 15 -6.326 -1.525 3.498 1.00 0.00 C ATOM 236 CD2 LEU B 15 -4.047 -2.294 2.961 1.00 0.00 C ATOM 0 H LEU B 15 -4.039 -0.810 6.540 1.00 0.00 H new ATOM 0 HA LEU B 15 -2.291 -0.680 4.339 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -5.093 0.406 4.740 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -4.279 0.322 3.190 1.00 0.00 H new ATOM 0 HG LEU B 15 -4.846 -2.081 4.919 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -6.688 -2.544 3.359 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -6.939 -1.021 4.246 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -6.390 -0.985 2.553 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -4.440 -3.302 2.824 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -4.069 -1.764 2.009 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -3.020 -2.351 3.321 1.00 0.00 H new ATOM 248 N VAL B 16 -3.116 2.150 5.789 1.00 0.00 N ATOM 249 CA VAL B 16 -2.749 3.551 5.942 1.00 0.00 C ATOM 250 C VAL B 16 -1.288 3.646 6.373 1.00 0.00 C ATOM 251 O VAL B 16 -0.549 4.476 5.872 1.00 0.00 O ATOM 252 CB VAL B 16 -3.642 4.275 6.980 1.00 0.00 C ATOM 253 CG1 VAL B 16 -3.304 5.755 7.049 1.00 0.00 C ATOM 254 CG2 VAL B 16 -5.114 4.078 6.662 1.00 0.00 C ATOM 0 H VAL B 16 -3.822 1.826 6.450 1.00 0.00 H new ATOM 0 HA VAL B 16 -2.895 4.042 4.980 1.00 0.00 H new ATOM 0 HB VAL B 16 -3.443 3.834 7.957 1.00 0.00 H new ATOM 0 HG11 VAL B 16 -3.945 6.241 7.785 1.00 0.00 H new ATOM 0 HG12 VAL B 16 -2.261 5.877 7.340 1.00 0.00 H new ATOM 0 HG13 VAL B 16 -3.464 6.211 6.072 1.00 0.00 H new ATOM 0 HG21 VAL B 16 -5.719 4.596 7.406 1.00 0.00 H new ATOM 0 HG22 VAL B 16 -5.330 4.482 5.673 1.00 0.00 H new ATOM 0 HG23 VAL B 16 -5.351 3.014 6.679 1.00 0.00 H new ATOM 264 N ARG B 17 -0.880 2.766 7.278 1.00 0.00 N ATOM 265 CA ARG B 17 0.507 2.700 7.730 1.00 0.00 C ATOM 266 C ARG B 17 1.457 2.440 6.573 1.00 0.00 C ATOM 267 O ARG B 17 2.497 3.078 6.468 1.00 0.00 O ATOM 268 CB ARG B 17 0.696 1.646 8.820 1.00 0.00 C ATOM 269 CG ARG B 17 0.033 1.988 10.135 1.00 0.00 C ATOM 270 CD ARG B 17 0.330 0.937 11.184 1.00 0.00 C ATOM 271 NE ARG B 17 1.762 0.836 11.517 1.00 0.00 N ATOM 272 CZ ARG B 17 2.298 -0.148 12.268 1.00 0.00 C ATOM 273 NH1 ARG B 17 1.567 -1.210 12.605 1.00 0.00 N ATOM 274 NH2 ARG B 17 3.578 -0.092 12.627 1.00 0.00 N ATOM 0 H ARG B 17 -1.495 2.081 7.718 1.00 0.00 H new ATOM 0 HA ARG B 17 0.747 3.674 8.157 1.00 0.00 H new ATOM 0 HB2 ARG B 17 0.300 0.695 8.463 1.00 0.00 H new ATOM 0 HB3 ARG B 17 1.763 1.503 8.990 1.00 0.00 H new ATOM 0 HG2 ARG B 17 0.383 2.961 10.481 1.00 0.00 H new ATOM 0 HG3 ARG B 17 -1.045 2.070 9.992 1.00 0.00 H new ATOM 0 HD2 ARG B 17 -0.231 1.168 12.089 1.00 0.00 H new ATOM 0 HD3 ARG B 17 -0.023 -0.031 10.829 1.00 0.00 H new ATOM 0 HE ARG B 17 2.388 1.556 11.157 1.00 0.00 H new ATOM 0 HH11 ARG B 17 0.598 -1.281 12.295 1.00 0.00 H new ATOM 0 HH12 ARG B 17 1.977 -1.952 13.173 1.00 0.00 H new ATOM 0 HH21 ARG B 17 4.156 0.696 12.334 1.00 0.00 H new ATOM 0 HH22 ARG B 17 3.981 -0.837 13.195 1.00 0.00 H new ATOM 288 N ALA B 18 1.074 1.531 5.702 1.00 0.00 N ATOM 289 CA ALA B 18 1.864 1.182 4.521 1.00 0.00 C ATOM 290 C ALA B 18 1.896 2.345 3.533 1.00 0.00 C ATOM 291 O ALA B 18 2.903 2.590 2.868 1.00 0.00 O ATOM 292 CB ALA B 18 1.298 -0.057 3.864 1.00 0.00 C ATOM 0 H ALA B 18 0.203 1.006 5.786 1.00 0.00 H new ATOM 0 HA ALA B 18 2.887 0.974 4.835 1.00 0.00 H new ATOM 0 HB1 ALA B 18 1.894 -0.308 2.986 1.00 0.00 H new ATOM 0 HB2 ALA B 18 1.324 -0.887 4.570 1.00 0.00 H new ATOM 0 HB3 ALA B 18 0.267 0.130 3.562 1.00 0.00 H new ATOM 298 N GLN B 19 0.790 3.043 3.451 1.00 0.00 N ATOM 299 CA GLN B 19 0.661 4.236 2.637 1.00 0.00 C ATOM 300 C GLN B 19 1.588 5.329 3.155 1.00 0.00 C ATOM 301 O GLN B 19 2.384 5.884 2.416 1.00 0.00 O ATOM 302 CB GLN B 19 -0.786 4.698 2.672 1.00 0.00 C ATOM 303 CG GLN B 19 -1.696 3.855 1.813 1.00 0.00 C ATOM 304 CD GLN B 19 -3.143 4.250 1.869 1.00 0.00 C ATOM 305 OE1 GLN B 19 -3.618 4.788 2.853 1.00 0.00 O ATOM 306 NE2 GLN B 19 -3.866 3.944 0.823 1.00 0.00 N ATOM 0 H GLN B 19 -0.062 2.798 3.955 1.00 0.00 H new ATOM 0 HA GLN B 19 0.945 4.015 1.608 1.00 0.00 H new ATOM 0 HB2 GLN B 19 -1.144 4.675 3.701 1.00 0.00 H new ATOM 0 HB3 GLN B 19 -0.839 5.734 2.339 1.00 0.00 H new ATOM 0 HG2 GLN B 19 -1.356 3.913 0.779 1.00 0.00 H new ATOM 0 HG3 GLN B 19 -1.604 2.813 2.121 1.00 0.00 H new ATOM 0 HE21 GLN B 19 -3.432 3.494 0.017 1.00 0.00 H new ATOM 0 HE22 GLN B 19 -4.864 4.156 0.813 1.00 0.00 H new ATOM 315 N ILE B 20 1.477 5.620 4.424 1.00 0.00 N ATOM 316 CA ILE B 20 2.365 6.572 5.095 1.00 0.00 C ATOM 317 C ILE B 20 3.837 6.145 4.901 1.00 0.00 C ATOM 318 O ILE B 20 4.714 6.973 4.621 1.00 0.00 O ATOM 319 CB ILE B 20 2.020 6.684 6.621 1.00 0.00 C ATOM 320 CG1 ILE B 20 0.588 7.222 6.826 1.00 0.00 C ATOM 321 CG2 ILE B 20 3.029 7.537 7.384 1.00 0.00 C ATOM 322 CD1 ILE B 20 0.327 8.587 6.209 1.00 0.00 C ATOM 0 H ILE B 20 0.771 5.210 5.035 1.00 0.00 H new ATOM 0 HA ILE B 20 2.219 7.555 4.647 1.00 0.00 H new ATOM 0 HB ILE B 20 2.076 5.676 7.031 1.00 0.00 H new ATOM 0 HG12 ILE B 20 -0.118 6.507 6.404 1.00 0.00 H new ATOM 0 HG13 ILE B 20 0.385 7.277 7.896 1.00 0.00 H new ATOM 0 HG21 ILE B 20 2.745 7.583 8.435 1.00 0.00 H new ATOM 0 HG22 ILE B 20 4.021 7.094 7.295 1.00 0.00 H new ATOM 0 HG23 ILE B 20 3.043 8.544 6.967 1.00 0.00 H new ATOM 0 HD11 ILE B 20 -0.704 8.883 6.404 1.00 0.00 H new ATOM 0 HD12 ILE B 20 1.004 9.320 6.648 1.00 0.00 H new ATOM 0 HD13 ILE B 20 0.493 8.538 5.133 1.00 0.00 H new ATOM 334 N ALA B 21 4.070 4.844 4.969 1.00 0.00 N ATOM 335 CA ALA B 21 5.392 4.262 4.798 1.00 0.00 C ATOM 336 C ALA B 21 5.958 4.520 3.411 1.00 0.00 C ATOM 337 O ALA B 21 7.167 4.667 3.254 1.00 0.00 O ATOM 338 CB ALA B 21 5.357 2.766 5.059 1.00 0.00 C ATOM 0 H ALA B 21 3.339 4.155 5.146 1.00 0.00 H new ATOM 0 HA ALA B 21 6.045 4.746 5.525 1.00 0.00 H new ATOM 0 HB1 ALA B 21 6.356 2.350 4.926 1.00 0.00 H new ATOM 0 HB2 ALA B 21 5.021 2.582 6.079 1.00 0.00 H new ATOM 0 HB3 ALA B 21 4.670 2.291 4.359 1.00 0.00 H new ATOM 344 N ILE B 22 5.096 4.588 2.417 1.00 0.00 N ATOM 345 CA ILE B 22 5.539 4.778 1.051 1.00 0.00 C ATOM 346 C ILE B 22 5.764 6.282 0.785 1.00 0.00 C ATOM 347 O ILE B 22 6.652 6.666 0.034 1.00 0.00 O ATOM 348 CB ILE B 22 4.526 4.120 0.028 1.00 0.00 C ATOM 349 CG1 ILE B 22 5.213 3.672 -1.282 1.00 0.00 C ATOM 350 CG2 ILE B 22 3.329 5.002 -0.276 1.00 0.00 C ATOM 351 CD1 ILE B 22 5.826 4.757 -2.153 1.00 0.00 C ATOM 0 H ILE B 22 4.085 4.515 2.529 1.00 0.00 H new ATOM 0 HA ILE B 22 6.492 4.269 0.903 1.00 0.00 H new ATOM 0 HB ILE B 22 4.153 3.229 0.534 1.00 0.00 H new ATOM 0 HG12 ILE B 22 5.999 2.961 -1.025 1.00 0.00 H new ATOM 0 HG13 ILE B 22 4.479 3.133 -1.881 1.00 0.00 H new ATOM 0 HG21 ILE B 22 2.673 4.494 -0.983 1.00 0.00 H new ATOM 0 HG22 ILE B 22 2.783 5.204 0.645 1.00 0.00 H new ATOM 0 HG23 ILE B 22 3.670 5.942 -0.709 1.00 0.00 H new ATOM 0 HD11 ILE B 22 6.273 4.304 -3.038 1.00 0.00 H new ATOM 0 HD12 ILE B 22 5.051 5.460 -2.458 1.00 0.00 H new ATOM 0 HD13 ILE B 22 6.594 5.286 -1.589 1.00 0.00 H new ATOM 525 N ALA A 5 -11.136 -0.142 -3.874 1.00 0.00 N ATOM 526 CA ALA A 5 -10.939 -1.529 -4.291 1.00 0.00 C ATOM 527 C ALA A 5 -9.584 -2.041 -3.828 1.00 0.00 C ATOM 528 O ALA A 5 -9.452 -3.202 -3.480 1.00 0.00 O ATOM 529 CB ALA A 5 -11.054 -1.655 -5.801 1.00 0.00 C ATOM 0 HA ALA A 5 -11.718 -2.135 -3.829 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -10.904 -2.695 -6.092 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -12.044 -1.328 -6.119 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -10.296 -1.033 -6.277 1.00 0.00 H new ATOM 535 N LEU A 6 -8.594 -1.153 -3.824 1.00 0.00 N ATOM 536 CA LEU A 6 -7.237 -1.448 -3.362 1.00 0.00 C ATOM 537 C LEU A 6 -7.255 -1.942 -1.923 1.00 0.00 C ATOM 538 O LEU A 6 -6.622 -2.951 -1.604 1.00 0.00 O ATOM 539 CB LEU A 6 -6.353 -0.185 -3.475 1.00 0.00 C ATOM 540 CG LEU A 6 -4.964 -0.242 -2.821 1.00 0.00 C ATOM 541 CD1 LEU A 6 -4.085 -1.257 -3.497 1.00 0.00 C ATOM 542 CD2 LEU A 6 -4.304 1.132 -2.813 1.00 0.00 C ATOM 0 H LEU A 6 -8.712 -0.192 -4.146 1.00 0.00 H new ATOM 0 HA LEU A 6 -6.821 -2.234 -3.993 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -6.220 0.041 -4.533 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -6.899 0.650 -3.037 1.00 0.00 H new ATOM 0 HG LEU A 6 -5.099 -0.555 -1.786 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -3.109 -1.274 -3.012 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -4.544 -2.243 -3.423 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -3.963 -0.991 -4.547 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -3.322 1.061 -2.344 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -4.192 1.488 -3.837 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -4.925 1.831 -2.252 1.00 0.00 H new ATOM 554 N ALA A 7 -8.001 -1.246 -1.077 1.00 0.00 N ATOM 555 CA ALA A 7 -8.106 -1.592 0.334 1.00 0.00 C ATOM 556 C ALA A 7 -8.662 -3.001 0.494 1.00 0.00 C ATOM 557 O ALA A 7 -8.063 -3.854 1.162 1.00 0.00 O ATOM 558 CB ALA A 7 -8.979 -0.580 1.063 1.00 0.00 C ATOM 0 H ALA A 7 -8.548 -0.429 -1.347 1.00 0.00 H new ATOM 0 HA ALA A 7 -7.110 -1.566 0.776 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -9.048 -0.851 2.116 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -8.538 0.413 0.972 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -9.976 -0.576 0.623 1.00 0.00 H new ATOM 564 N ASN A 8 -9.777 -3.246 -0.173 1.00 0.00 N ATOM 565 CA ASN A 8 -10.434 -4.551 -0.160 1.00 0.00 C ATOM 566 C ASN A 8 -9.496 -5.626 -0.703 1.00 0.00 C ATOM 567 O ASN A 8 -9.318 -6.677 -0.095 1.00 0.00 O ATOM 568 CB ASN A 8 -11.734 -4.493 -0.989 1.00 0.00 C ATOM 569 CG ASN A 8 -12.446 -5.837 -1.118 1.00 0.00 C ATOM 570 OD1 ASN A 8 -13.236 -6.219 -0.254 1.00 0.00 O ATOM 571 ND2 ASN A 8 -12.230 -6.521 -2.212 1.00 0.00 N ATOM 0 H ASN A 8 -10.256 -2.548 -0.741 1.00 0.00 H new ATOM 0 HA ASN A 8 -10.687 -4.809 0.868 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -12.414 -3.775 -0.530 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -11.501 -4.119 -1.986 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -12.723 -7.400 -2.370 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -11.569 -6.175 -2.907 1.00 0.00 H new ATOM 578 N LYS A 9 -8.856 -5.312 -1.806 1.00 0.00 N ATOM 579 CA LYS A 9 -7.954 -6.224 -2.494 1.00 0.00 C ATOM 580 C LYS A 9 -6.784 -6.608 -1.619 1.00 0.00 C ATOM 581 O LYS A 9 -6.461 -7.781 -1.497 1.00 0.00 O ATOM 582 CB LYS A 9 -7.436 -5.576 -3.784 1.00 0.00 C ATOM 583 CG LYS A 9 -6.524 -6.454 -4.621 1.00 0.00 C ATOM 584 CD LYS A 9 -6.045 -5.716 -5.856 1.00 0.00 C ATOM 585 CE LYS A 9 -5.099 -6.571 -6.682 1.00 0.00 C ATOM 586 NZ LYS A 9 -3.850 -6.878 -5.955 1.00 0.00 N ATOM 0 H LYS A 9 -8.945 -4.404 -2.262 1.00 0.00 H new ATOM 0 HA LYS A 9 -8.514 -7.128 -2.734 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -8.290 -5.281 -4.393 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -6.899 -4.664 -3.524 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -5.667 -6.767 -4.025 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -7.055 -7.359 -4.916 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -6.902 -5.428 -6.464 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -5.541 -4.796 -5.559 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -5.597 -7.501 -6.955 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -4.860 -6.053 -7.611 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -3.056 -6.377 -6.402 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -3.940 -6.571 -4.966 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -3.674 -7.903 -5.985 1.00 0.00 H new ATOM 600 N CYS A 10 -6.177 -5.635 -1.006 1.00 0.00 N ATOM 601 CA CYS A 10 -4.993 -5.854 -0.208 1.00 0.00 C ATOM 602 C CYS A 10 -5.333 -6.653 1.029 1.00 0.00 C ATOM 603 O CYS A 10 -4.540 -7.469 1.485 1.00 0.00 O ATOM 604 CB CYS A 10 -4.379 -4.527 0.186 1.00 0.00 C ATOM 605 SG CYS A 10 -2.648 -4.649 0.712 1.00 0.00 S ATOM 0 H CYS A 10 -6.484 -4.663 -1.041 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.272 -6.417 -0.801 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -4.445 -3.842 -0.659 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -4.965 -4.092 0.996 1.00 0.00 H new ATOM 610 N CYS A 11 -6.525 -6.453 1.538 1.00 0.00 N ATOM 611 CA CYS A 11 -6.945 -7.150 2.713 1.00 0.00 C ATOM 612 C CYS A 11 -7.296 -8.591 2.375 1.00 0.00 C ATOM 613 O CYS A 11 -6.992 -9.510 3.144 1.00 0.00 O ATOM 614 CB CYS A 11 -8.126 -6.441 3.367 1.00 0.00 C ATOM 615 SG CYS A 11 -8.532 -7.070 5.032 1.00 0.00 S ATOM 0 H CYS A 11 -7.217 -5.811 1.151 1.00 0.00 H new ATOM 0 HA CYS A 11 -6.121 -7.156 3.426 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -7.906 -5.376 3.435 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -9.001 -6.546 2.726 1.00 0.00 H new ATOM 620 N HIS A 12 -7.894 -8.801 1.207 1.00 0.00 N ATOM 621 CA HIS A 12 -8.290 -10.141 0.796 1.00 0.00 C ATOM 622 C HIS A 12 -7.113 -10.939 0.297 1.00 0.00 C ATOM 623 O HIS A 12 -6.857 -12.047 0.760 1.00 0.00 O ATOM 624 CB HIS A 12 -9.396 -10.104 -0.272 1.00 0.00 C ATOM 625 CG HIS A 12 -10.766 -9.795 0.265 1.00 0.00 C ATOM 626 ND1 HIS A 12 -11.920 -10.442 -0.129 1.00 0.00 N ATOM 627 CD2 HIS A 12 -11.154 -8.876 1.172 1.00 0.00 C ATOM 628 CE1 HIS A 12 -12.944 -9.908 0.537 1.00 0.00 C ATOM 629 NE2 HIS A 12 -12.535 -8.946 1.347 1.00 0.00 N ATOM 0 H HIS A 12 -8.113 -8.067 0.534 1.00 0.00 H new ATOM 0 HA HIS A 12 -8.688 -10.635 1.682 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -9.136 -9.357 -1.022 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -9.427 -11.068 -0.780 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -10.495 -8.190 1.685 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -13.972 -10.220 0.429 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -13.109 -8.376 1.968 1.00 0.00 H new ATOM 637 N VAL A 13 -6.397 -10.379 -0.629 1.00 0.00 N ATOM 638 CA VAL A 13 -5.288 -11.069 -1.243 1.00 0.00 C ATOM 639 C VAL A 13 -3.962 -10.331 -1.087 1.00 0.00 C ATOM 640 O VAL A 13 -2.953 -10.922 -0.676 1.00 0.00 O ATOM 641 CB VAL A 13 -5.573 -11.415 -2.724 1.00 0.00 C ATOM 642 CG1 VAL A 13 -6.650 -12.469 -2.798 1.00 0.00 C ATOM 643 CG2 VAL A 13 -6.012 -10.190 -3.531 1.00 0.00 C ATOM 0 H VAL A 13 -6.558 -9.436 -0.984 1.00 0.00 H new ATOM 0 HA VAL A 13 -5.182 -12.007 -0.698 1.00 0.00 H new ATOM 0 HB VAL A 13 -4.644 -11.785 -3.158 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -6.850 -12.712 -3.842 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -6.319 -13.365 -2.274 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -7.561 -12.092 -2.332 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -6.200 -10.483 -4.564 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -6.924 -9.777 -3.099 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -5.225 -9.436 -3.506 1.00 0.00 H new ATOM 653 N GLY A 14 -3.958 -9.076 -1.413 1.00 0.00 N ATOM 654 CA GLY A 14 -2.777 -8.281 -1.268 1.00 0.00 C ATOM 655 C GLY A 14 -2.713 -7.173 -2.272 1.00 0.00 C ATOM 656 O GLY A 14 -3.523 -7.129 -3.220 1.00 0.00 O ATOM 0 H GLY A 14 -4.766 -8.576 -1.784 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -2.746 -7.860 -0.263 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -1.898 -8.917 -1.375 1.00 0.00 H new ATOM 660 N CYS A 15 -1.791 -6.279 -2.074 1.00 0.00 N ATOM 661 CA CYS A 15 -1.641 -5.129 -2.916 1.00 0.00 C ATOM 662 C CYS A 15 -0.195 -4.795 -3.110 1.00 0.00 C ATOM 663 O CYS A 15 0.665 -5.197 -2.309 1.00 0.00 O ATOM 664 CB CYS A 15 -2.323 -3.940 -2.286 1.00 0.00 C ATOM 665 SG CYS A 15 -1.685 -3.460 -0.623 1.00 0.00 S ATOM 0 H CYS A 15 -1.113 -6.328 -1.314 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.092 -5.359 -3.881 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.223 -3.086 -2.956 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.388 -4.155 -2.201 1.00 0.00 H new ATOM 670 N THR A 16 0.081 -4.052 -4.140 1.00 0.00 N ATOM 671 CA THR A 16 1.398 -3.641 -4.408 1.00 0.00 C ATOM 672 C THR A 16 1.668 -2.284 -3.794 1.00 0.00 C ATOM 673 O THR A 16 0.808 -1.417 -3.784 1.00 0.00 O ATOM 674 CB THR A 16 1.684 -3.646 -5.911 1.00 0.00 C ATOM 675 OG1 THR A 16 0.625 -2.976 -6.603 1.00 0.00 O ATOM 676 CG2 THR A 16 1.809 -5.068 -6.425 1.00 0.00 C ATOM 0 H THR A 16 -0.613 -3.721 -4.811 1.00 0.00 H new ATOM 0 HA THR A 16 2.079 -4.357 -3.948 1.00 0.00 H new ATOM 0 HB THR A 16 2.625 -3.126 -6.090 1.00 0.00 H new ATOM 0 HG1 THR A 16 0.810 -2.978 -7.565 1.00 0.00 H new ATOM 0 HG21 THR A 16 2.012 -5.051 -7.496 1.00 0.00 H new ATOM 0 HG22 THR A 16 2.626 -5.571 -5.908 1.00 0.00 H new ATOM 0 HG23 THR A 16 0.878 -5.605 -6.241 1.00 0.00 H new ATOM 684 N LYS A 17 2.873 -2.109 -3.318 1.00 0.00 N ATOM 685 CA LYS A 17 3.315 -0.887 -2.621 1.00 0.00 C ATOM 686 C LYS A 17 3.193 0.332 -3.540 1.00 0.00 C ATOM 687 O LYS A 17 2.810 1.409 -3.105 1.00 0.00 O ATOM 688 CB LYS A 17 4.745 -1.112 -2.089 1.00 0.00 C ATOM 689 CG LYS A 17 5.341 -0.028 -1.201 1.00 0.00 C ATOM 690 CD LYS A 17 4.496 0.298 0.041 1.00 0.00 C ATOM 691 CE LYS A 17 4.437 -0.836 1.064 1.00 0.00 C ATOM 692 NZ LYS A 17 5.766 -1.177 1.628 1.00 0.00 N ATOM 0 H LYS A 17 3.605 -2.816 -3.396 1.00 0.00 H new ATOM 0 HA LYS A 17 2.672 -0.677 -1.766 1.00 0.00 H new ATOM 0 HB2 LYS A 17 4.753 -2.048 -1.530 1.00 0.00 H new ATOM 0 HB3 LYS A 17 5.406 -1.247 -2.945 1.00 0.00 H new ATOM 0 HG2 LYS A 17 6.334 -0.341 -0.880 1.00 0.00 H new ATOM 0 HG3 LYS A 17 5.468 0.880 -1.790 1.00 0.00 H new ATOM 0 HD2 LYS A 17 4.903 1.188 0.522 1.00 0.00 H new ATOM 0 HD3 LYS A 17 3.482 0.542 -0.275 1.00 0.00 H new ATOM 0 HE2 LYS A 17 3.766 -0.552 1.875 1.00 0.00 H new ATOM 0 HE3 LYS A 17 4.010 -1.721 0.593 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 6.199 -1.935 1.062 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 6.378 -0.336 1.607 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 5.654 -1.499 2.610 1.00 0.00 H new ATOM 706 N ARG A 18 3.465 0.120 -4.813 1.00 0.00 N ATOM 707 CA ARG A 18 3.262 1.154 -5.858 1.00 0.00 C ATOM 708 C ARG A 18 1.781 1.561 -5.959 1.00 0.00 C ATOM 709 O ARG A 18 1.446 2.727 -6.248 1.00 0.00 O ATOM 710 CB ARG A 18 3.724 0.651 -7.233 1.00 0.00 C ATOM 711 CG ARG A 18 5.225 0.556 -7.432 1.00 0.00 C ATOM 712 CD ARG A 18 5.875 1.929 -7.356 1.00 0.00 C ATOM 713 NE ARG A 18 5.318 2.874 -8.330 1.00 0.00 N ATOM 714 CZ ARG A 18 5.432 4.209 -8.246 1.00 0.00 C ATOM 715 NH1 ARG A 18 6.116 4.763 -7.250 1.00 0.00 N ATOM 716 NH2 ARG A 18 4.871 4.987 -9.162 1.00 0.00 N ATOM 0 H ARG A 18 3.832 -0.762 -5.170 1.00 0.00 H new ATOM 0 HA ARG A 18 3.858 2.018 -5.566 1.00 0.00 H new ATOM 0 HB2 ARG A 18 3.291 -0.335 -7.402 1.00 0.00 H new ATOM 0 HB3 ARG A 18 3.317 1.313 -7.997 1.00 0.00 H new ATOM 0 HG2 ARG A 18 5.655 -0.096 -6.672 1.00 0.00 H new ATOM 0 HG3 ARG A 18 5.439 0.102 -8.400 1.00 0.00 H new ATOM 0 HD2 ARG A 18 5.747 2.332 -6.351 1.00 0.00 H new ATOM 0 HD3 ARG A 18 6.947 1.829 -7.525 1.00 0.00 H new ATOM 0 HE ARG A 18 4.809 2.490 -9.126 1.00 0.00 H new ATOM 0 HH11 ARG A 18 6.558 4.173 -6.545 1.00 0.00 H new ATOM 0 HH12 ARG A 18 6.199 5.778 -7.191 1.00 0.00 H new ATOM 0 HH21 ARG A 18 4.350 4.572 -9.934 1.00 0.00 H new ATOM 0 HH22 ARG A 18 4.960 6.001 -9.094 1.00 0.00 H new ATOM 730 N SER A 19 0.916 0.624 -5.670 1.00 0.00 N ATOM 731 CA SER A 19 -0.491 0.822 -5.792 1.00 0.00 C ATOM 732 C SER A 19 -1.004 1.658 -4.628 1.00 0.00 C ATOM 733 O SER A 19 -1.922 2.455 -4.789 1.00 0.00 O ATOM 734 CB SER A 19 -1.204 -0.528 -5.898 1.00 0.00 C ATOM 735 OG SER A 19 -2.592 -0.377 -6.162 1.00 0.00 O ATOM 0 H SER A 19 1.179 -0.305 -5.341 1.00 0.00 H new ATOM 0 HA SER A 19 -0.706 1.374 -6.707 1.00 0.00 H new ATOM 0 HB2 SER A 19 -0.746 -1.119 -6.691 1.00 0.00 H new ATOM 0 HB3 SER A 19 -1.070 -1.083 -4.970 1.00 0.00 H new ATOM 0 HG SER A 19 -2.977 -1.247 -6.397 1.00 0.00 H new ATOM 741 N LEU A 20 -0.406 1.503 -3.458 1.00 0.00 N ATOM 742 CA LEU A 20 -0.787 2.376 -2.342 1.00 0.00 C ATOM 743 C LEU A 20 -0.109 3.702 -2.507 1.00 0.00 C ATOM 744 O LEU A 20 -0.650 4.723 -2.098 1.00 0.00 O ATOM 745 CB LEU A 20 -0.498 1.826 -0.920 1.00 0.00 C ATOM 746 CG LEU A 20 -0.908 0.390 -0.574 1.00 0.00 C ATOM 747 CD1 LEU A 20 0.139 -0.586 -1.012 1.00 0.00 C ATOM 748 CD2 LEU A 20 -1.142 0.243 0.905 1.00 0.00 C ATOM 0 H LEU A 20 0.317 0.813 -3.252 1.00 0.00 H new ATOM 0 HA LEU A 20 -1.873 2.454 -2.397 1.00 0.00 H new ATOM 0 HB2 LEU A 20 0.575 1.911 -0.748 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -0.989 2.488 -0.207 1.00 0.00 H new ATOM 0 HG LEU A 20 -1.836 0.176 -1.105 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -0.176 -1.597 -0.755 1.00 0.00 H new ATOM 0 HD12 LEU A 20 0.277 -0.512 -2.091 1.00 0.00 H new ATOM 0 HD13 LEU A 20 1.080 -0.360 -0.510 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -1.432 -0.784 1.127 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -0.226 0.486 1.444 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -1.937 0.920 1.217 1.00 0.00 H new ATOM 760 N ALA A 21 1.054 3.671 -3.136 1.00 0.00 N ATOM 761 CA ALA A 21 1.870 4.870 -3.409 1.00 0.00 C ATOM 762 C ALA A 21 1.081 5.942 -4.109 1.00 0.00 C ATOM 763 O ALA A 21 1.105 7.103 -3.705 1.00 0.00 O ATOM 764 CB ALA A 21 3.084 4.517 -4.247 1.00 0.00 C ATOM 0 H ALA A 21 1.474 2.808 -3.481 1.00 0.00 H new ATOM 0 HA ALA A 21 2.192 5.256 -2.442 1.00 0.00 H new ATOM 0 HB1 ALA A 21 3.670 5.416 -4.435 1.00 0.00 H new ATOM 0 HB2 ALA A 21 3.696 3.790 -3.713 1.00 0.00 H new ATOM 0 HB3 ALA A 21 2.759 4.090 -5.196 1.00 0.00 H new ATOM 770 N ARG A 22 0.343 5.540 -5.123 1.00 0.00 N ATOM 771 CA ARG A 22 -0.429 6.478 -5.948 1.00 0.00 C ATOM 772 C ARG A 22 -1.594 7.124 -5.181 1.00 0.00 C ATOM 773 O ARG A 22 -2.160 8.116 -5.632 1.00 0.00 O ATOM 774 CB ARG A 22 -0.942 5.788 -7.206 1.00 0.00 C ATOM 775 CG ARG A 22 -1.763 4.571 -6.902 1.00 0.00 C ATOM 776 CD ARG A 22 -2.260 3.881 -8.133 1.00 0.00 C ATOM 777 NE ARG A 22 -2.905 2.621 -7.783 1.00 0.00 N ATOM 778 CZ ARG A 22 -3.778 1.959 -8.542 1.00 0.00 C ATOM 779 NH1 ARG A 22 -4.206 2.474 -9.689 1.00 0.00 N ATOM 780 NH2 ARG A 22 -4.209 0.779 -8.153 1.00 0.00 N ATOM 0 H ARG A 22 0.254 4.564 -5.406 1.00 0.00 H new ATOM 0 HA ARG A 22 0.252 7.281 -6.229 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -1.542 6.492 -7.783 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -0.095 5.504 -7.831 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -1.165 3.873 -6.317 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -2.614 4.858 -6.284 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -2.965 4.524 -8.659 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -1.429 3.695 -8.814 1.00 0.00 H new ATOM 0 HE ARG A 22 -2.668 2.211 -6.880 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -3.866 3.385 -9.997 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -4.874 1.958 -10.262 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -3.875 0.378 -7.277 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -4.877 0.265 -8.728 1.00 0.00 H new