USER MOD reduce.3.24.130724 H: found=0, std=0, add=286, rem=0, adj=3 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 HIS : no HD1:sc= -0.137 X(o=-0.14,f=0.021) USER MOD Single : A 16 THR OG1 : rot 180:sc= -2.24! USER MOD Single : A 17 LYS NZ :NH3+ -158:sc= 1.02 (180deg=0.195) USER MOD Single : A 19 SER OG : rot -45:sc= 0.686 USER MOD Single : B 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 19 GLN : amide:sc= 0 K(o=0,f=-1.3) USER MOD ----------------------------------------------------------------- ATOM 82 N GLU B 6 7.354 -5.633 -4.094 1.00 0.00 N ATOM 83 CA GLU B 6 6.596 -5.662 -2.873 1.00 0.00 C ATOM 84 C GLU B 6 5.149 -5.956 -3.149 1.00 0.00 C ATOM 85 O GLU B 6 4.495 -5.239 -3.920 1.00 0.00 O ATOM 86 CB GLU B 6 6.656 -4.329 -2.167 1.00 0.00 C ATOM 87 CG GLU B 6 7.863 -4.054 -1.329 1.00 0.00 C ATOM 88 CD GLU B 6 7.861 -4.837 -0.067 1.00 0.00 C ATOM 89 OE1 GLU B 6 7.203 -4.407 0.899 1.00 0.00 O ATOM 90 OE2 GLU B 6 8.538 -5.877 0.015 1.00 0.00 O ATOM 0 HA GLU B 6 7.033 -6.442 -2.249 1.00 0.00 H new ATOM 0 HB2 GLU B 6 6.581 -3.544 -2.920 1.00 0.00 H new ATOM 0 HB3 GLU B 6 5.776 -4.244 -1.530 1.00 0.00 H new ATOM 0 HG2 GLU B 6 8.761 -4.291 -1.900 1.00 0.00 H new ATOM 0 HG3 GLU B 6 7.906 -2.990 -1.094 1.00 0.00 H new ATOM 97 N VAL B 7 4.658 -6.961 -2.501 1.00 0.00 N ATOM 98 CA VAL B 7 3.279 -7.350 -2.551 1.00 0.00 C ATOM 99 C VAL B 7 2.922 -8.012 -1.229 1.00 0.00 C ATOM 100 O VAL B 7 3.403 -9.101 -0.896 1.00 0.00 O ATOM 101 CB VAL B 7 2.907 -8.242 -3.796 1.00 0.00 C ATOM 102 CG1 VAL B 7 3.788 -9.482 -3.917 1.00 0.00 C ATOM 103 CG2 VAL B 7 1.425 -8.630 -3.766 1.00 0.00 C ATOM 0 H VAL B 7 5.224 -7.559 -1.899 1.00 0.00 H new ATOM 0 HA VAL B 7 2.676 -6.453 -2.691 1.00 0.00 H new ATOM 0 HB VAL B 7 3.094 -7.635 -4.682 1.00 0.00 H new ATOM 0 HG11 VAL B 7 3.487 -10.058 -4.792 1.00 0.00 H new ATOM 0 HG12 VAL B 7 4.830 -9.179 -4.023 1.00 0.00 H new ATOM 0 HG13 VAL B 7 3.678 -10.095 -3.023 1.00 0.00 H new ATOM 0 HG21 VAL B 7 1.192 -9.245 -4.635 1.00 0.00 H new ATOM 0 HG22 VAL B 7 1.214 -9.192 -2.856 1.00 0.00 H new ATOM 0 HG23 VAL B 7 0.812 -7.729 -3.785 1.00 0.00 H new ATOM 113 N ILE B 8 2.151 -7.315 -0.453 1.00 0.00 N ATOM 114 CA ILE B 8 1.767 -7.763 0.864 1.00 0.00 C ATOM 115 C ILE B 8 0.297 -7.553 1.026 1.00 0.00 C ATOM 116 O ILE B 8 -0.350 -6.968 0.148 1.00 0.00 O ATOM 117 CB ILE B 8 2.500 -6.998 2.017 1.00 0.00 C ATOM 118 CG1 ILE B 8 2.188 -5.494 1.956 1.00 0.00 C ATOM 119 CG2 ILE B 8 4.003 -7.255 1.995 1.00 0.00 C ATOM 120 CD1 ILE B 8 2.817 -4.672 3.067 1.00 0.00 C ATOM 0 H ILE B 8 1.763 -6.408 -0.712 1.00 0.00 H new ATOM 0 HA ILE B 8 2.047 -8.814 0.940 1.00 0.00 H new ATOM 0 HB ILE B 8 2.123 -7.383 2.964 1.00 0.00 H new ATOM 0 HG12 ILE B 8 2.528 -5.104 0.997 1.00 0.00 H new ATOM 0 HG13 ILE B 8 1.107 -5.359 1.990 1.00 0.00 H new ATOM 0 HG21 ILE B 8 4.478 -6.708 2.809 1.00 0.00 H new ATOM 0 HG22 ILE B 8 4.192 -8.322 2.116 1.00 0.00 H new ATOM 0 HG23 ILE B 8 4.416 -6.920 1.044 1.00 0.00 H new ATOM 0 HD11 ILE B 8 2.543 -3.624 2.944 1.00 0.00 H new ATOM 0 HD12 ILE B 8 2.458 -5.030 4.032 1.00 0.00 H new ATOM 0 HD13 ILE B 8 3.902 -4.771 3.024 1.00 0.00 H new ATOM 132 N LYS B 9 -0.226 -8.032 2.105 1.00 0.00 N ATOM 133 CA LYS B 9 -1.596 -7.818 2.428 1.00 0.00 C ATOM 134 C LYS B 9 -1.685 -6.987 3.702 1.00 0.00 C ATOM 135 O LYS B 9 -0.888 -7.157 4.638 1.00 0.00 O ATOM 136 CB LYS B 9 -2.384 -9.138 2.553 1.00 0.00 C ATOM 137 CG LYS B 9 -1.801 -10.142 3.533 1.00 0.00 C ATOM 138 CD LYS B 9 -2.684 -11.379 3.689 1.00 0.00 C ATOM 139 CE LYS B 9 -2.939 -12.089 2.367 1.00 0.00 C ATOM 140 NZ LYS B 9 -3.653 -13.372 2.567 1.00 0.00 N ATOM 0 H LYS B 9 0.288 -8.586 2.791 1.00 0.00 H new ATOM 0 HA LYS B 9 -2.062 -7.271 1.609 1.00 0.00 H new ATOM 0 HB2 LYS B 9 -3.405 -8.907 2.857 1.00 0.00 H new ATOM 0 HB3 LYS B 9 -2.442 -9.604 1.569 1.00 0.00 H new ATOM 0 HG2 LYS B 9 -0.811 -10.446 3.193 1.00 0.00 H new ATOM 0 HG3 LYS B 9 -1.672 -9.665 4.505 1.00 0.00 H new ATOM 0 HD2 LYS B 9 -2.211 -12.073 4.384 1.00 0.00 H new ATOM 0 HD3 LYS B 9 -3.637 -11.087 4.130 1.00 0.00 H new ATOM 0 HE2 LYS B 9 -3.526 -11.443 1.714 1.00 0.00 H new ATOM 0 HE3 LYS B 9 -1.990 -12.274 1.864 1.00 0.00 H new ATOM 0 HZ1 LYS B 9 -3.810 -13.829 1.646 1.00 0.00 H new ATOM 0 HZ2 LYS B 9 -3.081 -13.997 3.171 1.00 0.00 H new ATOM 0 HZ3 LYS B 9 -4.569 -13.192 3.025 1.00 0.00 H new ATOM 154 N LEU B 10 -2.600 -6.076 3.715 1.00 0.00 N ATOM 155 CA LEU B 10 -2.828 -5.182 4.831 1.00 0.00 C ATOM 156 C LEU B 10 -4.242 -4.724 4.782 1.00 0.00 C ATOM 157 O LEU B 10 -4.896 -4.844 3.762 1.00 0.00 O ATOM 158 CB LEU B 10 -1.855 -3.944 4.904 1.00 0.00 C ATOM 159 CG LEU B 10 -1.752 -2.990 3.739 1.00 0.00 C ATOM 160 CD1 LEU B 10 -0.656 -1.991 4.012 1.00 0.00 C ATOM 161 CD2 LEU B 10 -1.456 -3.654 2.429 1.00 0.00 C ATOM 0 H LEU B 10 -3.235 -5.918 2.933 1.00 0.00 H new ATOM 0 HA LEU B 10 -2.617 -5.751 5.737 1.00 0.00 H new ATOM 0 HB2 LEU B 10 -2.142 -3.358 5.777 1.00 0.00 H new ATOM 0 HB3 LEU B 10 -0.854 -4.331 5.095 1.00 0.00 H new ATOM 0 HG LEU B 10 -2.731 -2.518 3.649 1.00 0.00 H new ATOM 0 HD11 LEU B 10 -0.577 -1.299 3.173 1.00 0.00 H new ATOM 0 HD12 LEU B 10 -0.888 -1.435 4.920 1.00 0.00 H new ATOM 0 HD13 LEU B 10 0.291 -2.516 4.140 1.00 0.00 H new ATOM 0 HD21 LEU B 10 -1.398 -2.900 1.644 1.00 0.00 H new ATOM 0 HD22 LEU B 10 -0.505 -4.182 2.496 1.00 0.00 H new ATOM 0 HD23 LEU B 10 -2.249 -4.363 2.193 1.00 0.00 H new ATOM 173 N CYS B 11 -4.684 -4.154 5.844 1.00 0.00 N ATOM 174 CA CYS B 11 -6.077 -3.791 6.005 1.00 0.00 C ATOM 175 C CYS B 11 -6.157 -2.673 7.013 1.00 0.00 C ATOM 176 O CYS B 11 -5.224 -2.492 7.780 1.00 0.00 O ATOM 177 CB CYS B 11 -6.890 -4.957 6.561 1.00 0.00 C ATOM 178 SG CYS B 11 -6.804 -6.547 5.654 1.00 0.00 S ATOM 0 H CYS B 11 -4.097 -3.917 6.644 1.00 0.00 H new ATOM 0 HA CYS B 11 -6.474 -3.503 5.032 1.00 0.00 H new ATOM 0 HB2 CYS B 11 -6.567 -5.135 7.587 1.00 0.00 H new ATOM 0 HB3 CYS B 11 -7.935 -4.649 6.605 1.00 0.00 H new ATOM 183 N GLY B 12 -7.247 -1.929 6.973 1.00 0.00 N ATOM 184 CA GLY B 12 -7.529 -0.858 7.923 1.00 0.00 C ATOM 185 C GLY B 12 -6.390 0.099 8.186 1.00 0.00 C ATOM 186 O GLY B 12 -5.828 0.736 7.259 1.00 0.00 O ATOM 0 H GLY B 12 -7.976 -2.050 6.270 1.00 0.00 H new ATOM 0 HA2 GLY B 12 -8.382 -0.287 7.556 1.00 0.00 H new ATOM 0 HA3 GLY B 12 -7.829 -1.307 8.870 1.00 0.00 H new ATOM 190 N ARG B 13 -6.034 0.159 9.443 1.00 0.00 N ATOM 191 CA ARG B 13 -4.987 1.020 9.955 1.00 0.00 C ATOM 192 C ARG B 13 -3.667 0.622 9.336 1.00 0.00 C ATOM 193 O ARG B 13 -2.874 1.471 8.961 1.00 0.00 O ATOM 194 CB ARG B 13 -4.893 0.909 11.488 1.00 0.00 C ATOM 195 CG ARG B 13 -6.214 1.136 12.216 1.00 0.00 C ATOM 196 CD ARG B 13 -6.048 1.026 13.726 1.00 0.00 C ATOM 197 NE ARG B 13 -7.341 1.114 14.428 1.00 0.00 N ATOM 198 CZ ARG B 13 -7.528 0.929 15.744 1.00 0.00 C ATOM 199 NH1 ARG B 13 -6.491 0.817 16.557 1.00 0.00 N ATOM 200 NH2 ARG B 13 -8.755 0.924 16.245 1.00 0.00 N ATOM 0 H ARG B 13 -6.477 -0.407 10.167 1.00 0.00 H new ATOM 0 HA ARG B 13 -5.222 2.052 9.697 1.00 0.00 H new ATOM 0 HB2 ARG B 13 -4.514 -0.080 11.746 1.00 0.00 H new ATOM 0 HB3 ARG B 13 -4.163 1.634 11.849 1.00 0.00 H new ATOM 0 HG2 ARG B 13 -6.605 2.122 11.963 1.00 0.00 H new ATOM 0 HG3 ARG B 13 -6.948 0.405 11.876 1.00 0.00 H new ATOM 0 HD2 ARG B 13 -5.566 0.080 13.970 1.00 0.00 H new ATOM 0 HD3 ARG B 13 -5.389 1.820 14.078 1.00 0.00 H new ATOM 0 HE ARG B 13 -8.163 1.334 13.866 1.00 0.00 H new ATOM 0 HH11 ARG B 13 -5.543 0.871 16.185 1.00 0.00 H new ATOM 0 HH12 ARG B 13 -6.639 0.677 17.556 1.00 0.00 H new ATOM 0 HH21 ARG B 13 -9.557 1.061 15.630 1.00 0.00 H new ATOM 0 HH22 ARG B 13 -8.897 0.783 17.245 1.00 0.00 H new ATOM 214 N GLU B 14 -3.465 -0.681 9.166 1.00 0.00 N ATOM 215 CA GLU B 14 -2.243 -1.197 8.574 1.00 0.00 C ATOM 216 C GLU B 14 -2.073 -0.705 7.158 1.00 0.00 C ATOM 217 O GLU B 14 -0.939 -0.401 6.743 1.00 0.00 O ATOM 218 CB GLU B 14 -2.216 -2.709 8.566 1.00 0.00 C ATOM 219 CG GLU B 14 -2.083 -3.359 9.915 1.00 0.00 C ATOM 220 CD GLU B 14 -1.958 -4.844 9.776 1.00 0.00 C ATOM 221 OE1 GLU B 14 -0.966 -5.311 9.173 1.00 0.00 O ATOM 222 OE2 GLU B 14 -2.833 -5.583 10.261 1.00 0.00 O ATOM 0 H GLU B 14 -4.138 -1.399 9.433 1.00 0.00 H new ATOM 0 HA GLU B 14 -1.424 -0.830 9.192 1.00 0.00 H new ATOM 0 HB2 GLU B 14 -3.131 -3.069 8.097 1.00 0.00 H new ATOM 0 HB3 GLU B 14 -1.386 -3.037 7.940 1.00 0.00 H new ATOM 0 HG2 GLU B 14 -1.209 -2.962 10.431 1.00 0.00 H new ATOM 0 HG3 GLU B 14 -2.952 -3.118 10.528 1.00 0.00 H new ATOM 229 N LEU B 15 -3.203 -0.606 6.408 1.00 0.00 N ATOM 230 CA LEU B 15 -3.144 -0.131 5.016 1.00 0.00 C ATOM 231 C LEU B 15 -2.596 1.279 5.016 1.00 0.00 C ATOM 232 O LEU B 15 -1.705 1.621 4.245 1.00 0.00 O ATOM 233 CB LEU B 15 -4.550 -0.028 4.366 1.00 0.00 C ATOM 234 CG LEU B 15 -5.294 -1.293 3.978 1.00 0.00 C ATOM 235 CD1 LEU B 15 -6.778 -0.985 3.887 1.00 0.00 C ATOM 236 CD2 LEU B 15 -4.855 -1.784 2.619 1.00 0.00 C ATOM 0 H LEU B 15 -4.138 -0.844 6.740 1.00 0.00 H new ATOM 0 HA LEU B 15 -2.530 -0.841 4.462 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -5.187 0.526 5.055 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -4.449 0.579 3.466 1.00 0.00 H new ATOM 0 HG LEU B 15 -5.084 -2.053 4.731 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -7.321 -1.888 3.609 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -7.136 -0.630 4.853 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -6.944 -0.215 3.133 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -5.403 -2.691 2.365 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -5.058 -1.017 1.872 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -3.787 -1.999 2.638 1.00 0.00 H new ATOM 248 N VAL B 16 -3.089 2.053 5.967 1.00 0.00 N ATOM 249 CA VAL B 16 -2.726 3.455 6.108 1.00 0.00 C ATOM 250 C VAL B 16 -1.280 3.591 6.528 1.00 0.00 C ATOM 251 O VAL B 16 -0.550 4.397 5.966 1.00 0.00 O ATOM 252 CB VAL B 16 -3.662 4.174 7.124 1.00 0.00 C ATOM 253 CG1 VAL B 16 -3.259 5.617 7.351 1.00 0.00 C ATOM 254 CG2 VAL B 16 -5.099 4.107 6.656 1.00 0.00 C ATOM 0 H VAL B 16 -3.755 1.727 6.667 1.00 0.00 H new ATOM 0 HA VAL B 16 -2.849 3.935 5.137 1.00 0.00 H new ATOM 0 HB VAL B 16 -3.565 3.651 8.075 1.00 0.00 H new ATOM 0 HG11 VAL B 16 -3.941 6.077 8.067 1.00 0.00 H new ATOM 0 HG12 VAL B 16 -2.243 5.654 7.743 1.00 0.00 H new ATOM 0 HG13 VAL B 16 -3.304 6.160 6.407 1.00 0.00 H new ATOM 0 HG21 VAL B 16 -5.740 4.614 7.377 1.00 0.00 H new ATOM 0 HG22 VAL B 16 -5.189 4.594 5.685 1.00 0.00 H new ATOM 0 HG23 VAL B 16 -5.405 3.064 6.568 1.00 0.00 H new ATOM 264 N ARG B 17 -0.871 2.770 7.477 1.00 0.00 N ATOM 265 CA ARG B 17 0.498 2.777 7.984 1.00 0.00 C ATOM 266 C ARG B 17 1.516 2.630 6.876 1.00 0.00 C ATOM 267 O ARG B 17 2.480 3.397 6.813 1.00 0.00 O ATOM 268 CB ARG B 17 0.699 1.730 9.096 1.00 0.00 C ATOM 269 CG ARG B 17 0.448 2.250 10.520 1.00 0.00 C ATOM 270 CD ARG B 17 -0.882 2.967 10.636 1.00 0.00 C ATOM 271 NE ARG B 17 -1.196 3.389 11.995 1.00 0.00 N ATOM 272 CZ ARG B 17 -1.933 4.463 12.304 1.00 0.00 C ATOM 273 NH1 ARG B 17 -2.160 5.399 11.391 1.00 0.00 N ATOM 274 NH2 ARG B 17 -2.359 4.643 13.540 1.00 0.00 N ATOM 0 H ARG B 17 -1.474 2.078 7.921 1.00 0.00 H new ATOM 0 HA ARG B 17 0.666 3.756 8.433 1.00 0.00 H new ATOM 0 HB2 ARG B 17 0.033 0.888 8.908 1.00 0.00 H new ATOM 0 HB3 ARG B 17 1.718 1.349 9.037 1.00 0.00 H new ATOM 0 HG2 ARG B 17 0.472 1.415 11.220 1.00 0.00 H new ATOM 0 HG3 ARG B 17 1.252 2.929 10.805 1.00 0.00 H new ATOM 0 HD2 ARG B 17 -0.873 3.841 9.985 1.00 0.00 H new ATOM 0 HD3 ARG B 17 -1.673 2.310 10.276 1.00 0.00 H new ATOM 0 HE ARG B 17 -0.829 2.828 12.763 1.00 0.00 H new ATOM 0 HH11 ARG B 17 -1.773 5.301 10.453 1.00 0.00 H new ATOM 0 HH12 ARG B 17 -2.722 6.217 11.628 1.00 0.00 H new ATOM 0 HH21 ARG B 17 -2.127 3.963 14.264 1.00 0.00 H new ATOM 0 HH22 ARG B 17 -2.920 5.463 13.772 1.00 0.00 H new ATOM 288 N ALA B 18 1.275 1.712 5.978 1.00 0.00 N ATOM 289 CA ALA B 18 2.184 1.515 4.872 1.00 0.00 C ATOM 290 C ALA B 18 2.029 2.623 3.852 1.00 0.00 C ATOM 291 O ALA B 18 3.014 3.202 3.429 1.00 0.00 O ATOM 292 CB ALA B 18 1.995 0.164 4.223 1.00 0.00 C ATOM 0 H ALA B 18 0.465 1.092 5.986 1.00 0.00 H new ATOM 0 HA ALA B 18 3.198 1.546 5.272 1.00 0.00 H new ATOM 0 HB1 ALA B 18 2.697 0.056 3.396 1.00 0.00 H new ATOM 0 HB2 ALA B 18 2.176 -0.621 4.957 1.00 0.00 H new ATOM 0 HB3 ALA B 18 0.976 0.081 3.846 1.00 0.00 H new ATOM 298 N GLN B 19 0.781 2.945 3.503 1.00 0.00 N ATOM 299 CA GLN B 19 0.479 3.981 2.515 1.00 0.00 C ATOM 300 C GLN B 19 1.127 5.307 2.866 1.00 0.00 C ATOM 301 O GLN B 19 1.874 5.871 2.070 1.00 0.00 O ATOM 302 CB GLN B 19 -1.027 4.162 2.405 1.00 0.00 C ATOM 303 CG GLN B 19 -1.690 3.182 1.467 1.00 0.00 C ATOM 304 CD GLN B 19 -3.184 3.305 1.438 1.00 0.00 C ATOM 305 OE1 GLN B 19 -3.799 3.679 2.417 1.00 0.00 O ATOM 306 NE2 GLN B 19 -3.780 3.002 0.313 1.00 0.00 N ATOM 0 H GLN B 19 -0.046 2.496 3.897 1.00 0.00 H new ATOM 0 HA GLN B 19 0.888 3.654 1.559 1.00 0.00 H new ATOM 0 HB2 GLN B 19 -1.470 4.059 3.396 1.00 0.00 H new ATOM 0 HB3 GLN B 19 -1.238 5.176 2.065 1.00 0.00 H new ATOM 0 HG2 GLN B 19 -1.301 3.333 0.460 1.00 0.00 H new ATOM 0 HG3 GLN B 19 -1.422 2.168 1.763 1.00 0.00 H new ATOM 0 HE21 GLN B 19 -3.230 2.691 -0.488 1.00 0.00 H new ATOM 0 HE22 GLN B 19 -4.794 3.076 0.237 1.00 0.00 H new ATOM 315 N ILE B 20 0.859 5.774 4.061 1.00 0.00 N ATOM 316 CA ILE B 20 1.385 7.034 4.559 1.00 0.00 C ATOM 317 C ILE B 20 2.916 6.992 4.663 1.00 0.00 C ATOM 318 O ILE B 20 3.594 7.992 4.362 1.00 0.00 O ATOM 319 CB ILE B 20 0.737 7.417 5.927 1.00 0.00 C ATOM 320 CG1 ILE B 20 -0.785 7.603 5.774 1.00 0.00 C ATOM 321 CG2 ILE B 20 1.367 8.661 6.534 1.00 0.00 C ATOM 322 CD1 ILE B 20 -1.200 8.661 4.763 1.00 0.00 C ATOM 0 H ILE B 20 0.261 5.287 4.729 1.00 0.00 H new ATOM 0 HA ILE B 20 1.122 7.810 3.840 1.00 0.00 H new ATOM 0 HB ILE B 20 0.926 6.591 6.613 1.00 0.00 H new ATOM 0 HG12 ILE B 20 -1.226 6.650 5.483 1.00 0.00 H new ATOM 0 HG13 ILE B 20 -1.204 7.865 6.745 1.00 0.00 H new ATOM 0 HG21 ILE B 20 0.883 8.887 7.484 1.00 0.00 H new ATOM 0 HG22 ILE B 20 2.430 8.486 6.701 1.00 0.00 H new ATOM 0 HG23 ILE B 20 1.240 9.502 5.853 1.00 0.00 H new ATOM 0 HD11 ILE B 20 -2.288 8.720 4.724 1.00 0.00 H new ATOM 0 HD12 ILE B 20 -0.794 9.628 5.061 1.00 0.00 H new ATOM 0 HD13 ILE B 20 -0.816 8.394 3.778 1.00 0.00 H new ATOM 334 N ALA B 21 3.459 5.838 5.033 1.00 0.00 N ATOM 335 CA ALA B 21 4.904 5.671 5.126 1.00 0.00 C ATOM 336 C ALA B 21 5.559 5.862 3.762 1.00 0.00 C ATOM 337 O ALA B 21 6.487 6.642 3.625 1.00 0.00 O ATOM 338 CB ALA B 21 5.262 4.310 5.693 1.00 0.00 C ATOM 0 H ALA B 21 2.921 5.005 5.273 1.00 0.00 H new ATOM 0 HA ALA B 21 5.283 6.435 5.805 1.00 0.00 H new ATOM 0 HB1 ALA B 21 6.346 4.214 5.751 1.00 0.00 H new ATOM 0 HB2 ALA B 21 4.835 4.208 6.691 1.00 0.00 H new ATOM 0 HB3 ALA B 21 4.862 3.530 5.045 1.00 0.00 H new ATOM 344 N ILE B 22 5.021 5.201 2.748 1.00 0.00 N ATOM 345 CA ILE B 22 5.564 5.282 1.380 1.00 0.00 C ATOM 346 C ILE B 22 5.317 6.680 0.807 1.00 0.00 C ATOM 347 O ILE B 22 6.093 7.198 0.002 1.00 0.00 O ATOM 348 CB ILE B 22 4.863 4.276 0.438 1.00 0.00 C ATOM 349 CG1 ILE B 22 4.794 2.901 1.072 1.00 0.00 C ATOM 350 CG2 ILE B 22 5.638 4.183 -0.875 1.00 0.00 C ATOM 351 CD1 ILE B 22 3.875 1.954 0.345 1.00 0.00 C ATOM 0 H ILE B 22 4.204 4.597 2.837 1.00 0.00 H new ATOM 0 HA ILE B 22 6.629 5.057 1.440 1.00 0.00 H new ATOM 0 HB ILE B 22 3.848 4.628 0.252 1.00 0.00 H new ATOM 0 HG12 ILE B 22 5.796 2.472 1.103 1.00 0.00 H new ATOM 0 HG13 ILE B 22 4.458 3.001 2.104 1.00 0.00 H new ATOM 0 HG21 ILE B 22 5.144 3.474 -1.539 1.00 0.00 H new ATOM 0 HG22 ILE B 22 5.669 5.164 -1.349 1.00 0.00 H new ATOM 0 HG23 ILE B 22 6.655 3.845 -0.674 1.00 0.00 H new ATOM 0 HD11 ILE B 22 3.873 0.989 0.851 1.00 0.00 H new ATOM 0 HD12 ILE B 22 2.864 2.362 0.337 1.00 0.00 H new ATOM 0 HD13 ILE B 22 4.222 1.825 -0.680 1.00 0.00 H new ATOM 525 N ALA A 5 -11.236 0.040 -3.608 1.00 0.00 N ATOM 526 CA ALA A 5 -10.918 -1.156 -4.363 1.00 0.00 C ATOM 527 C ALA A 5 -9.581 -1.705 -3.899 1.00 0.00 C ATOM 528 O ALA A 5 -9.481 -2.877 -3.536 1.00 0.00 O ATOM 529 CB ALA A 5 -10.886 -0.866 -5.856 1.00 0.00 C ATOM 0 HA ALA A 5 -11.695 -1.900 -4.187 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -10.645 -1.780 -6.399 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -11.861 -0.500 -6.176 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -10.128 -0.110 -6.064 1.00 0.00 H new ATOM 535 N LEU A 6 -8.573 -0.830 -3.865 1.00 0.00 N ATOM 536 CA LEU A 6 -7.234 -1.189 -3.408 1.00 0.00 C ATOM 537 C LEU A 6 -7.292 -1.707 -1.983 1.00 0.00 C ATOM 538 O LEU A 6 -6.720 -2.746 -1.682 1.00 0.00 O ATOM 539 CB LEU A 6 -6.281 0.027 -3.483 1.00 0.00 C ATOM 540 CG LEU A 6 -4.844 -0.215 -2.995 1.00 0.00 C ATOM 541 CD1 LEU A 6 -4.162 -1.247 -3.858 1.00 0.00 C ATOM 542 CD2 LEU A 6 -4.036 1.082 -2.962 1.00 0.00 C ATOM 0 H LEU A 6 -8.664 0.144 -4.153 1.00 0.00 H new ATOM 0 HA LEU A 6 -6.850 -1.971 -4.062 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -6.240 0.369 -4.517 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -6.712 0.838 -2.896 1.00 0.00 H new ATOM 0 HG LEU A 6 -4.898 -0.593 -1.974 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -3.145 -1.407 -3.499 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -4.715 -2.185 -3.810 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -4.132 -0.896 -4.890 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -3.025 0.872 -2.612 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -3.992 1.509 -3.964 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -4.514 1.791 -2.286 1.00 0.00 H new ATOM 554 N ALA A 7 -8.015 -0.990 -1.131 1.00 0.00 N ATOM 555 CA ALA A 7 -8.178 -1.354 0.271 1.00 0.00 C ATOM 556 C ALA A 7 -8.684 -2.788 0.420 1.00 0.00 C ATOM 557 O ALA A 7 -8.072 -3.597 1.114 1.00 0.00 O ATOM 558 CB ALA A 7 -9.117 -0.380 0.966 1.00 0.00 C ATOM 0 H ALA A 7 -8.507 -0.136 -1.394 1.00 0.00 H new ATOM 0 HA ALA A 7 -7.199 -1.297 0.748 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -9.228 -0.666 2.012 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -8.705 0.627 0.907 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -10.091 -0.403 0.478 1.00 0.00 H new ATOM 564 N ASN A 8 -9.767 -3.110 -0.272 1.00 0.00 N ATOM 565 CA ASN A 8 -10.346 -4.456 -0.211 1.00 0.00 C ATOM 566 C ASN A 8 -9.434 -5.487 -0.832 1.00 0.00 C ATOM 567 O ASN A 8 -9.140 -6.511 -0.222 1.00 0.00 O ATOM 568 CB ASN A 8 -11.731 -4.524 -0.862 1.00 0.00 C ATOM 569 CG ASN A 8 -12.829 -3.933 -0.004 1.00 0.00 C ATOM 570 OD1 ASN A 8 -13.456 -4.632 0.805 1.00 0.00 O ATOM 571 ND2 ASN A 8 -13.077 -2.665 -0.157 1.00 0.00 N ATOM 0 H ASN A 8 -10.266 -2.463 -0.883 1.00 0.00 H new ATOM 0 HA ASN A 8 -10.460 -4.686 0.848 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -11.702 -3.997 -1.816 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -11.971 -5.565 -1.080 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -13.806 -2.217 0.398 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -12.542 -2.119 -0.832 1.00 0.00 H new ATOM 578 N LYS A 9 -8.947 -5.196 -2.015 1.00 0.00 N ATOM 579 CA LYS A 9 -8.087 -6.115 -2.748 1.00 0.00 C ATOM 580 C LYS A 9 -6.806 -6.427 -2.010 1.00 0.00 C ATOM 581 O LYS A 9 -6.422 -7.580 -1.893 1.00 0.00 O ATOM 582 CB LYS A 9 -7.785 -5.579 -4.143 1.00 0.00 C ATOM 583 CG LYS A 9 -8.976 -5.618 -5.082 1.00 0.00 C ATOM 584 CD LYS A 9 -8.619 -5.142 -6.479 1.00 0.00 C ATOM 585 CE LYS A 9 -7.612 -6.063 -7.156 1.00 0.00 C ATOM 586 NZ LYS A 9 -7.333 -5.646 -8.540 1.00 0.00 N ATOM 0 H LYS A 9 -9.131 -4.319 -2.502 1.00 0.00 H new ATOM 0 HA LYS A 9 -8.637 -7.052 -2.841 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -7.433 -4.551 -4.059 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -6.972 -6.160 -4.578 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -9.362 -6.636 -5.134 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -9.774 -4.994 -4.680 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -9.523 -5.086 -7.085 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -8.209 -4.134 -6.425 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -6.684 -6.069 -6.584 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -7.995 -7.084 -7.154 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -6.644 -6.297 -8.967 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -8.214 -5.664 -9.092 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -6.944 -4.681 -8.540 1.00 0.00 H new ATOM 600 N CYS A 10 -6.183 -5.427 -1.473 1.00 0.00 N ATOM 601 CA CYS A 10 -4.914 -5.599 -0.802 1.00 0.00 C ATOM 602 C CYS A 10 -5.132 -6.196 0.595 1.00 0.00 C ATOM 603 O CYS A 10 -4.213 -6.712 1.216 1.00 0.00 O ATOM 604 CB CYS A 10 -4.206 -4.258 -0.726 1.00 0.00 C ATOM 605 SG CYS A 10 -2.421 -4.371 -0.553 1.00 0.00 S ATOM 0 H CYS A 10 -6.530 -4.468 -1.482 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.288 -6.293 -1.363 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -4.436 -3.688 -1.626 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -4.606 -3.697 0.118 1.00 0.00 H new ATOM 610 N CYS A 11 -6.358 -6.127 1.071 1.00 0.00 N ATOM 611 CA CYS A 11 -6.715 -6.720 2.338 1.00 0.00 C ATOM 612 C CYS A 11 -6.960 -8.214 2.164 1.00 0.00 C ATOM 613 O CYS A 11 -6.660 -9.026 3.049 1.00 0.00 O ATOM 614 CB CYS A 11 -7.964 -6.034 2.892 1.00 0.00 C ATOM 615 SG CYS A 11 -8.500 -6.584 4.543 1.00 0.00 S ATOM 0 H CYS A 11 -7.129 -5.661 0.592 1.00 0.00 H new ATOM 0 HA CYS A 11 -5.896 -6.584 3.044 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -7.780 -4.960 2.929 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -8.784 -6.193 2.192 1.00 0.00 H new ATOM 620 N HIS A 12 -7.504 -8.579 1.021 1.00 0.00 N ATOM 621 CA HIS A 12 -7.804 -9.969 0.745 1.00 0.00 C ATOM 622 C HIS A 12 -6.638 -10.680 0.100 1.00 0.00 C ATOM 623 O HIS A 12 -6.073 -11.604 0.677 1.00 0.00 O ATOM 624 CB HIS A 12 -9.083 -10.121 -0.094 1.00 0.00 C ATOM 625 CG HIS A 12 -10.347 -9.789 0.651 1.00 0.00 C ATOM 626 ND1 HIS A 12 -11.419 -10.641 0.773 1.00 0.00 N ATOM 627 CD2 HIS A 12 -10.689 -8.671 1.321 1.00 0.00 C ATOM 628 CE1 HIS A 12 -12.356 -10.034 1.499 1.00 0.00 C ATOM 629 NE2 HIS A 12 -11.962 -8.821 1.863 1.00 0.00 N ATOM 0 H HIS A 12 -7.747 -7.934 0.269 1.00 0.00 H new ATOM 0 HA HIS A 12 -7.985 -10.449 1.707 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -9.010 -9.476 -0.970 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -9.147 -11.146 -0.458 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -10.069 -7.792 1.422 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -13.309 -10.471 1.757 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -12.481 -8.143 2.421 1.00 0.00 H new ATOM 637 N VAL A 13 -6.255 -10.243 -1.064 1.00 0.00 N ATOM 638 CA VAL A 13 -5.187 -10.900 -1.782 1.00 0.00 C ATOM 639 C VAL A 13 -3.855 -10.196 -1.560 1.00 0.00 C ATOM 640 O VAL A 13 -2.860 -10.813 -1.165 1.00 0.00 O ATOM 641 CB VAL A 13 -5.511 -11.085 -3.303 1.00 0.00 C ATOM 642 CG1 VAL A 13 -6.689 -12.024 -3.465 1.00 0.00 C ATOM 643 CG2 VAL A 13 -5.828 -9.767 -4.015 1.00 0.00 C ATOM 0 H VAL A 13 -6.661 -9.438 -1.540 1.00 0.00 H new ATOM 0 HA VAL A 13 -5.097 -11.905 -1.369 1.00 0.00 H new ATOM 0 HB VAL A 13 -4.614 -11.499 -3.764 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -6.911 -12.150 -4.525 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -6.445 -12.992 -3.028 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -7.559 -11.606 -2.959 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -6.044 -9.964 -5.065 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -6.695 -9.300 -3.548 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -4.971 -9.098 -3.940 1.00 0.00 H new ATOM 653 N GLY A 14 -3.857 -8.926 -1.780 1.00 0.00 N ATOM 654 CA GLY A 14 -2.693 -8.121 -1.596 1.00 0.00 C ATOM 655 C GLY A 14 -2.496 -7.225 -2.769 1.00 0.00 C ATOM 656 O GLY A 14 -3.286 -7.270 -3.723 1.00 0.00 O ATOM 0 H GLY A 14 -4.677 -8.408 -2.097 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -2.793 -7.526 -0.688 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -1.818 -8.758 -1.465 1.00 0.00 H new ATOM 660 N CYS A 15 -1.497 -6.414 -2.721 1.00 0.00 N ATOM 661 CA CYS A 15 -1.246 -5.459 -3.763 1.00 0.00 C ATOM 662 C CYS A 15 0.181 -5.033 -3.707 1.00 0.00 C ATOM 663 O CYS A 15 0.893 -5.327 -2.725 1.00 0.00 O ATOM 664 CB CYS A 15 -2.117 -4.234 -3.595 1.00 0.00 C ATOM 665 SG CYS A 15 -1.736 -3.266 -2.100 1.00 0.00 S ATOM 0 H CYS A 15 -0.822 -6.388 -1.956 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.472 -5.930 -4.720 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.003 -3.595 -4.470 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.162 -4.543 -3.561 1.00 0.00 H new ATOM 670 N THR A 16 0.628 -4.398 -4.749 1.00 0.00 N ATOM 671 CA THR A 16 1.932 -3.898 -4.785 1.00 0.00 C ATOM 672 C THR A 16 2.055 -2.690 -3.867 1.00 0.00 C ATOM 673 O THR A 16 1.129 -1.906 -3.696 1.00 0.00 O ATOM 674 CB THR A 16 2.406 -3.568 -6.218 1.00 0.00 C ATOM 675 OG1 THR A 16 1.479 -2.698 -6.851 1.00 0.00 O ATOM 676 CG2 THR A 16 2.572 -4.837 -7.047 1.00 0.00 C ATOM 0 H THR A 16 0.081 -4.222 -5.592 1.00 0.00 H new ATOM 0 HA THR A 16 2.594 -4.685 -4.423 1.00 0.00 H new ATOM 0 HB THR A 16 3.375 -3.074 -6.147 1.00 0.00 H new ATOM 0 HG1 THR A 16 1.789 -2.493 -7.758 1.00 0.00 H new ATOM 0 HG21 THR A 16 2.906 -4.575 -8.051 1.00 0.00 H new ATOM 0 HG22 THR A 16 3.311 -5.485 -6.576 1.00 0.00 H new ATOM 0 HG23 THR A 16 1.617 -5.360 -7.108 1.00 0.00 H new ATOM 684 N LYS A 17 3.169 -2.564 -3.275 1.00 0.00 N ATOM 685 CA LYS A 17 3.463 -1.456 -2.357 1.00 0.00 C ATOM 686 C LYS A 17 3.457 -0.158 -3.157 1.00 0.00 C ATOM 687 O LYS A 17 3.071 0.889 -2.662 1.00 0.00 O ATOM 688 CB LYS A 17 4.825 -1.736 -1.784 1.00 0.00 C ATOM 689 CG LYS A 17 5.182 -1.200 -0.429 1.00 0.00 C ATOM 690 CD LYS A 17 4.391 -1.894 0.664 1.00 0.00 C ATOM 691 CE LYS A 17 5.020 -1.668 2.029 1.00 0.00 C ATOM 692 NZ LYS A 17 6.411 -2.181 2.075 1.00 0.00 N ATOM 0 H LYS A 17 3.942 -3.219 -3.391 1.00 0.00 H new ATOM 0 HA LYS A 17 2.731 -1.363 -1.555 1.00 0.00 H new ATOM 0 HB2 LYS A 17 4.948 -2.818 -1.750 1.00 0.00 H new ATOM 0 HB3 LYS A 17 5.561 -1.353 -2.491 1.00 0.00 H new ATOM 0 HG2 LYS A 17 6.249 -1.336 -0.251 1.00 0.00 H new ATOM 0 HG3 LYS A 17 4.988 -0.128 -0.397 1.00 0.00 H new ATOM 0 HD2 LYS A 17 3.367 -1.521 0.667 1.00 0.00 H new ATOM 0 HD3 LYS A 17 4.341 -2.963 0.457 1.00 0.00 H new ATOM 0 HE2 LYS A 17 5.015 -0.603 2.262 1.00 0.00 H new ATOM 0 HE3 LYS A 17 4.422 -2.164 2.794 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 6.682 -2.360 3.063 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 6.473 -3.067 1.533 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 7.055 -1.477 1.661 1.00 0.00 H new ATOM 706 N ARG A 18 3.831 -0.271 -4.416 1.00 0.00 N ATOM 707 CA ARG A 18 3.803 0.838 -5.341 1.00 0.00 C ATOM 708 C ARG A 18 2.366 1.208 -5.716 1.00 0.00 C ATOM 709 O ARG A 18 2.095 2.335 -6.126 1.00 0.00 O ATOM 710 CB ARG A 18 4.614 0.512 -6.583 1.00 0.00 C ATOM 711 CG ARG A 18 6.121 0.539 -6.367 1.00 0.00 C ATOM 712 CD ARG A 18 6.868 -0.011 -7.576 1.00 0.00 C ATOM 713 NE ARG A 18 6.736 -1.477 -7.683 1.00 0.00 N ATOM 714 CZ ARG A 18 5.954 -2.147 -8.544 1.00 0.00 C ATOM 715 NH1 ARG A 18 5.155 -1.499 -9.367 1.00 0.00 N ATOM 716 NH2 ARG A 18 5.984 -3.465 -8.563 1.00 0.00 N ATOM 0 H ARG A 18 4.165 -1.143 -4.826 1.00 0.00 H new ATOM 0 HA ARG A 18 4.252 1.701 -4.849 1.00 0.00 H new ATOM 0 HB2 ARG A 18 4.327 -0.476 -6.942 1.00 0.00 H new ATOM 0 HB3 ARG A 18 4.358 1.223 -7.368 1.00 0.00 H new ATOM 0 HG2 ARG A 18 6.444 1.562 -6.173 1.00 0.00 H new ATOM 0 HG3 ARG A 18 6.374 -0.048 -5.484 1.00 0.00 H new ATOM 0 HD2 ARG A 18 6.484 0.455 -8.483 1.00 0.00 H new ATOM 0 HD3 ARG A 18 7.923 0.254 -7.503 1.00 0.00 H new ATOM 0 HE ARG A 18 7.295 -2.037 -7.039 1.00 0.00 H new ATOM 0 HH11 ARG A 18 5.127 -0.479 -9.353 1.00 0.00 H new ATOM 0 HH12 ARG A 18 4.564 -2.017 -10.018 1.00 0.00 H new ATOM 0 HH21 ARG A 18 6.599 -3.970 -7.925 1.00 0.00 H new ATOM 0 HH22 ARG A 18 5.392 -3.979 -9.215 1.00 0.00 H new ATOM 730 N SER A 19 1.442 0.277 -5.535 1.00 0.00 N ATOM 731 CA SER A 19 0.067 0.541 -5.850 1.00 0.00 C ATOM 732 C SER A 19 -0.489 1.443 -4.750 1.00 0.00 C ATOM 733 O SER A 19 -1.142 2.438 -5.019 1.00 0.00 O ATOM 734 CB SER A 19 -0.748 -0.770 -5.994 1.00 0.00 C ATOM 735 OG SER A 19 -1.119 -1.314 -4.752 1.00 0.00 O ATOM 0 H SER A 19 1.628 -0.659 -5.174 1.00 0.00 H new ATOM 0 HA SER A 19 -0.011 1.041 -6.815 1.00 0.00 H new ATOM 0 HB2 SER A 19 -1.644 -0.574 -6.583 1.00 0.00 H new ATOM 0 HB3 SER A 19 -0.158 -1.502 -6.546 1.00 0.00 H new ATOM 0 HG SER A 19 -0.350 -1.298 -4.145 1.00 0.00 H new ATOM 741 N LEU A 20 -0.141 1.118 -3.495 1.00 0.00 N ATOM 742 CA LEU A 20 -0.535 1.943 -2.342 1.00 0.00 C ATOM 743 C LEU A 20 0.105 3.282 -2.490 1.00 0.00 C ATOM 744 O LEU A 20 -0.512 4.320 -2.221 1.00 0.00 O ATOM 745 CB LEU A 20 -0.055 1.364 -1.014 1.00 0.00 C ATOM 746 CG LEU A 20 -0.201 -0.130 -0.759 1.00 0.00 C ATOM 747 CD1 LEU A 20 0.667 -0.529 0.419 1.00 0.00 C ATOM 748 CD2 LEU A 20 -1.626 -0.463 -0.438 1.00 0.00 C ATOM 0 H LEU A 20 0.410 0.294 -3.253 1.00 0.00 H new ATOM 0 HA LEU A 20 -1.624 1.988 -2.328 1.00 0.00 H new ATOM 0 HB2 LEU A 20 1.001 1.613 -0.910 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -0.585 1.886 -0.218 1.00 0.00 H new ATOM 0 HG LEU A 20 0.107 -0.669 -1.655 1.00 0.00 H new ATOM 0 HD11 LEU A 20 0.563 -1.598 0.602 1.00 0.00 H new ATOM 0 HD12 LEU A 20 1.709 -0.299 0.198 1.00 0.00 H new ATOM 0 HD13 LEU A 20 0.354 0.023 1.305 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -1.718 -1.534 -0.258 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -1.935 0.083 0.453 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -2.263 -0.180 -1.276 1.00 0.00 H new ATOM 760 N ALA A 21 1.337 3.239 -2.925 1.00 0.00 N ATOM 761 CA ALA A 21 2.145 4.427 -3.145 1.00 0.00 C ATOM 762 C ALA A 21 1.474 5.428 -4.089 1.00 0.00 C ATOM 763 O ALA A 21 1.527 6.632 -3.856 1.00 0.00 O ATOM 764 CB ALA A 21 3.503 4.045 -3.676 1.00 0.00 C ATOM 0 H ALA A 21 1.822 2.368 -3.142 1.00 0.00 H new ATOM 0 HA ALA A 21 2.255 4.920 -2.179 1.00 0.00 H new ATOM 0 HB1 ALA A 21 4.097 4.945 -3.836 1.00 0.00 H new ATOM 0 HB2 ALA A 21 4.007 3.400 -2.956 1.00 0.00 H new ATOM 0 HB3 ALA A 21 3.388 3.513 -4.621 1.00 0.00 H new ATOM 770 N ARG A 22 0.791 4.932 -5.114 1.00 0.00 N ATOM 771 CA ARG A 22 0.166 5.828 -6.092 1.00 0.00 C ATOM 772 C ARG A 22 -1.254 6.220 -5.704 1.00 0.00 C ATOM 773 O ARG A 22 -1.981 6.837 -6.495 1.00 0.00 O ATOM 774 CB ARG A 22 0.220 5.286 -7.532 1.00 0.00 C ATOM 775 CG ARG A 22 -0.402 3.922 -7.747 1.00 0.00 C ATOM 776 CD ARG A 22 -0.460 3.585 -9.227 1.00 0.00 C ATOM 777 NE ARG A 22 -1.390 4.481 -9.944 1.00 0.00 N ATOM 778 CZ ARG A 22 -1.272 4.886 -11.219 1.00 0.00 C ATOM 779 NH1 ARG A 22 -0.207 4.561 -11.936 1.00 0.00 N ATOM 780 NH2 ARG A 22 -2.234 5.623 -11.762 1.00 0.00 N ATOM 0 H ARG A 22 0.655 3.937 -5.292 1.00 0.00 H new ATOM 0 HA ARG A 22 0.771 6.735 -6.075 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -0.279 5.999 -8.188 1.00 0.00 H new ATOM 0 HB3 ARG A 22 1.263 5.242 -7.845 1.00 0.00 H new ATOM 0 HG2 ARG A 22 0.178 3.165 -7.219 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -1.407 3.905 -7.325 1.00 0.00 H new ATOM 0 HD2 ARG A 22 0.536 3.669 -9.661 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -0.777 2.550 -9.355 1.00 0.00 H new ATOM 0 HE ARG A 22 -2.197 4.824 -9.422 1.00 0.00 H new ATOM 0 HH11 ARG A 22 0.535 3.997 -11.521 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -0.129 4.874 -12.903 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -3.054 5.877 -11.211 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -2.153 5.935 -12.730 1.00 0.00 H new