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= -0.109 K(o=-0.11,f=-1.4!) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 HIS : no HD1:sc= -0.0619 X(o=-0.062,f=0) USER MOD Single : A 16 THR OG1 : rot 180:sc= -0.602 USER MOD Single : A 17 LYS NZ :NH3+ -171:sc=-0.00341 (180deg=-0.0942) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : B 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 19 GLN : amide:sc= -0.374 K(o=-0.37,f=-3.8!) USER MOD ----------------------------------------------------------------- ATOM 82 N GLU B 6 8.093 -5.446 -3.384 1.00 0.00 N ATOM 83 CA GLU B 6 7.227 -5.246 -2.257 1.00 0.00 C ATOM 84 C GLU B 6 5.781 -5.540 -2.598 1.00 0.00 C ATOM 85 O GLU B 6 5.171 -4.884 -3.439 1.00 0.00 O ATOM 86 CB GLU B 6 7.311 -3.834 -1.730 1.00 0.00 C ATOM 87 CG GLU B 6 8.636 -3.403 -1.151 1.00 0.00 C ATOM 88 CD GLU B 6 9.005 -4.149 0.093 1.00 0.00 C ATOM 89 OE1 GLU B 6 8.547 -3.763 1.188 1.00 0.00 O ATOM 90 OE2 GLU B 6 9.788 -5.122 0.020 1.00 0.00 O ATOM 0 HA GLU B 6 7.569 -5.943 -1.492 1.00 0.00 H new ATOM 0 HB2 GLU B 6 7.057 -3.152 -2.542 1.00 0.00 H new ATOM 0 HB3 GLU B 6 6.548 -3.712 -0.961 1.00 0.00 H new ATOM 0 HG2 GLU B 6 9.416 -3.547 -1.898 1.00 0.00 H new ATOM 0 HG3 GLU B 6 8.599 -2.336 -0.930 1.00 0.00 H new ATOM 97 N VAL B 7 5.256 -6.494 -1.934 1.00 0.00 N ATOM 98 CA VAL B 7 3.864 -6.858 -2.026 1.00 0.00 C ATOM 99 C VAL B 7 3.392 -7.209 -0.638 1.00 0.00 C ATOM 100 O VAL B 7 4.067 -7.961 0.081 1.00 0.00 O ATOM 101 CB VAL B 7 3.588 -8.027 -3.038 1.00 0.00 C ATOM 102 CG1 VAL B 7 4.382 -9.284 -2.696 1.00 0.00 C ATOM 103 CG2 VAL B 7 2.087 -8.336 -3.122 1.00 0.00 C ATOM 0 H VAL B 7 5.786 -7.075 -1.284 1.00 0.00 H new ATOM 0 HA VAL B 7 3.306 -6.010 -2.424 1.00 0.00 H new ATOM 0 HB VAL B 7 3.927 -7.689 -4.017 1.00 0.00 H new ATOM 0 HG11 VAL B 7 4.158 -10.065 -3.423 1.00 0.00 H new ATOM 0 HG12 VAL B 7 5.448 -9.059 -2.721 1.00 0.00 H new ATOM 0 HG13 VAL B 7 4.107 -9.628 -1.699 1.00 0.00 H new ATOM 0 HG21 VAL B 7 1.922 -9.149 -3.829 1.00 0.00 H new ATOM 0 HG22 VAL B 7 1.721 -8.631 -2.139 1.00 0.00 H new ATOM 0 HG23 VAL B 7 1.551 -7.448 -3.458 1.00 0.00 H new ATOM 113 N ILE B 8 2.300 -6.634 -0.227 1.00 0.00 N ATOM 114 CA ILE B 8 1.818 -6.848 1.108 1.00 0.00 C ATOM 115 C ILE B 8 0.351 -7.186 1.091 1.00 0.00 C ATOM 116 O ILE B 8 -0.350 -6.950 0.097 1.00 0.00 O ATOM 117 CB ILE B 8 2.026 -5.603 2.026 1.00 0.00 C ATOM 118 CG1 ILE B 8 1.179 -4.425 1.527 1.00 0.00 C ATOM 119 CG2 ILE B 8 3.505 -5.221 2.119 1.00 0.00 C ATOM 120 CD1 ILE B 8 1.338 -3.145 2.325 1.00 0.00 C ATOM 0 H ILE B 8 1.725 -6.013 -0.796 1.00 0.00 H new ATOM 0 HA ILE B 8 2.398 -7.677 1.513 1.00 0.00 H new ATOM 0 HB ILE B 8 1.694 -5.862 3.032 1.00 0.00 H new ATOM 0 HG12 ILE B 8 1.439 -4.223 0.488 1.00 0.00 H new ATOM 0 HG13 ILE B 8 0.129 -4.718 1.542 1.00 0.00 H new ATOM 0 HG21 ILE B 8 3.616 -4.350 2.765 1.00 0.00 H new ATOM 0 HG22 ILE B 8 4.071 -6.055 2.533 1.00 0.00 H new ATOM 0 HG23 ILE B 8 3.883 -4.985 1.124 1.00 0.00 H new ATOM 0 HD11 ILE B 8 0.702 -2.369 1.899 1.00 0.00 H new ATOM 0 HD12 ILE B 8 1.049 -3.324 3.361 1.00 0.00 H new ATOM 0 HD13 ILE B 8 2.378 -2.821 2.290 1.00 0.00 H new ATOM 132 N LYS B 9 -0.099 -7.702 2.187 1.00 0.00 N ATOM 133 CA LYS B 9 -1.481 -8.031 2.393 1.00 0.00 C ATOM 134 C LYS B 9 -1.872 -7.580 3.785 1.00 0.00 C ATOM 135 O LYS B 9 -1.645 -8.280 4.781 1.00 0.00 O ATOM 136 CB LYS B 9 -1.761 -9.526 2.168 1.00 0.00 C ATOM 137 CG LYS B 9 -3.227 -9.916 2.371 1.00 0.00 C ATOM 138 CD LYS B 9 -3.512 -11.337 1.914 1.00 0.00 C ATOM 139 CE LYS B 9 -2.699 -12.372 2.676 1.00 0.00 C ATOM 140 NZ LYS B 9 -2.955 -13.732 2.166 1.00 0.00 N ATOM 0 H LYS B 9 0.496 -7.914 2.988 1.00 0.00 H new ATOM 0 HA LYS B 9 -2.093 -7.510 1.657 1.00 0.00 H new ATOM 0 HB2 LYS B 9 -1.460 -9.794 1.155 1.00 0.00 H new ATOM 0 HB3 LYS B 9 -1.142 -10.109 2.850 1.00 0.00 H new ATOM 0 HG2 LYS B 9 -3.485 -9.817 3.425 1.00 0.00 H new ATOM 0 HG3 LYS B 9 -3.865 -9.224 1.820 1.00 0.00 H new ATOM 0 HD2 LYS B 9 -4.574 -11.549 2.041 1.00 0.00 H new ATOM 0 HD3 LYS B 9 -3.295 -11.422 0.849 1.00 0.00 H new ATOM 0 HE2 LYS B 9 -1.637 -12.141 2.588 1.00 0.00 H new ATOM 0 HE3 LYS B 9 -2.948 -12.325 3.736 1.00 0.00 H new ATOM 0 HZ1 LYS B 9 -2.387 -14.417 2.704 1.00 0.00 H new ATOM 0 HZ2 LYS B 9 -3.964 -13.959 2.273 1.00 0.00 H new ATOM 0 HZ3 LYS B 9 -2.694 -13.780 1.160 1.00 0.00 H new ATOM 154 N LEU B 10 -2.358 -6.372 3.842 1.00 0.00 N ATOM 155 CA LEU B 10 -2.741 -5.700 5.070 1.00 0.00 C ATOM 156 C LEU B 10 -4.145 -5.232 4.946 1.00 0.00 C ATOM 157 O LEU B 10 -4.741 -5.357 3.885 1.00 0.00 O ATOM 158 CB LEU B 10 -1.820 -4.501 5.376 1.00 0.00 C ATOM 159 CG LEU B 10 -0.536 -4.766 6.195 1.00 0.00 C ATOM 160 CD1 LEU B 10 0.330 -5.855 5.597 1.00 0.00 C ATOM 161 CD2 LEU B 10 0.280 -3.502 6.323 1.00 0.00 C ATOM 0 H LEU B 10 -2.507 -5.801 3.010 1.00 0.00 H new ATOM 0 HA LEU B 10 -2.646 -6.408 5.893 1.00 0.00 H new ATOM 0 HB2 LEU B 10 -1.525 -4.055 4.426 1.00 0.00 H new ATOM 0 HB3 LEU B 10 -2.409 -3.755 5.909 1.00 0.00 H new ATOM 0 HG LEU B 10 -0.865 -5.105 7.177 1.00 0.00 H new ATOM 0 HD11 LEU B 10 1.216 -5.996 6.216 1.00 0.00 H new ATOM 0 HD12 LEU B 10 -0.234 -6.786 5.554 1.00 0.00 H new ATOM 0 HD13 LEU B 10 0.632 -5.568 4.590 1.00 0.00 H new ATOM 0 HD21 LEU B 10 1.180 -3.707 6.902 1.00 0.00 H new ATOM 0 HD22 LEU B 10 0.560 -3.148 5.331 1.00 0.00 H new ATOM 0 HD23 LEU B 10 -0.310 -2.737 6.828 1.00 0.00 H new ATOM 173 N CYS B 11 -4.669 -4.687 5.995 1.00 0.00 N ATOM 174 CA CYS B 11 -6.051 -4.222 5.986 1.00 0.00 C ATOM 175 C CYS B 11 -6.194 -3.017 6.907 1.00 0.00 C ATOM 176 O CYS B 11 -5.286 -2.730 7.683 1.00 0.00 O ATOM 177 CB CYS B 11 -7.010 -5.323 6.456 1.00 0.00 C ATOM 178 SG CYS B 11 -6.871 -6.947 5.601 1.00 0.00 S ATOM 0 H CYS B 11 -4.176 -4.545 6.877 1.00 0.00 H new ATOM 0 HA CYS B 11 -6.306 -3.948 4.962 1.00 0.00 H new ATOM 0 HB2 CYS B 11 -6.850 -5.483 7.522 1.00 0.00 H new ATOM 0 HB3 CYS B 11 -8.031 -4.961 6.338 1.00 0.00 H new ATOM 183 N GLY B 12 -7.296 -2.288 6.759 1.00 0.00 N ATOM 184 CA GLY B 12 -7.647 -1.177 7.641 1.00 0.00 C ATOM 185 C GLY B 12 -6.543 -0.166 7.869 1.00 0.00 C ATOM 186 O GLY B 12 -5.918 0.331 6.922 1.00 0.00 O ATOM 0 H GLY B 12 -7.977 -2.452 6.018 1.00 0.00 H new ATOM 0 HA2 GLY B 12 -8.511 -0.660 7.223 1.00 0.00 H new ATOM 0 HA3 GLY B 12 -7.953 -1.582 8.606 1.00 0.00 H new ATOM 190 N ARG B 13 -6.280 0.101 9.134 1.00 0.00 N ATOM 191 CA ARG B 13 -5.250 1.060 9.544 1.00 0.00 C ATOM 192 C ARG B 13 -3.866 0.611 9.123 1.00 0.00 C ATOM 193 O ARG B 13 -2.977 1.439 8.943 1.00 0.00 O ATOM 194 CB ARG B 13 -5.258 1.288 11.052 1.00 0.00 C ATOM 195 CG ARG B 13 -6.565 1.790 11.613 1.00 0.00 C ATOM 196 CD ARG B 13 -7.005 3.092 10.984 1.00 0.00 C ATOM 197 NE ARG B 13 -8.273 3.536 11.556 1.00 0.00 N ATOM 198 CZ ARG B 13 -9.247 4.164 10.892 1.00 0.00 C ATOM 199 NH1 ARG B 13 -9.103 4.464 9.600 1.00 0.00 N ATOM 200 NH2 ARG B 13 -10.361 4.502 11.524 1.00 0.00 N ATOM 0 H ARG B 13 -6.770 -0.337 9.914 1.00 0.00 H new ATOM 0 HA ARG B 13 -5.490 1.996 9.040 1.00 0.00 H new ATOM 0 HB2 ARG B 13 -5.003 0.351 11.547 1.00 0.00 H new ATOM 0 HB3 ARG B 13 -4.474 2.004 11.300 1.00 0.00 H new ATOM 0 HG2 ARG B 13 -7.337 1.036 11.457 1.00 0.00 H new ATOM 0 HG3 ARG B 13 -6.466 1.926 12.690 1.00 0.00 H new ATOM 0 HD2 ARG B 13 -6.242 3.854 11.141 1.00 0.00 H new ATOM 0 HD3 ARG B 13 -7.111 2.964 9.907 1.00 0.00 H new ATOM 0 HE ARG B 13 -8.428 3.351 12.547 1.00 0.00 H new ATOM 0 HH11 ARG B 13 -8.244 4.214 9.111 1.00 0.00 H new ATOM 0 HH12 ARG B 13 -9.852 4.944 9.101 1.00 0.00 H new ATOM 0 HH21 ARG B 13 -10.472 4.283 12.514 1.00 0.00 H new ATOM 0 HH22 ARG B 13 -11.107 4.982 11.021 1.00 0.00 H new ATOM 214 N GLU B 14 -3.689 -0.688 8.927 1.00 0.00 N ATOM 215 CA GLU B 14 -2.412 -1.218 8.539 1.00 0.00 C ATOM 216 C GLU B 14 -2.101 -0.797 7.124 1.00 0.00 C ATOM 217 O GLU B 14 -0.947 -0.495 6.791 1.00 0.00 O ATOM 218 CB GLU B 14 -2.414 -2.725 8.678 1.00 0.00 C ATOM 219 CG GLU B 14 -2.529 -3.191 10.106 1.00 0.00 C ATOM 220 CD GLU B 14 -1.347 -2.763 10.919 1.00 0.00 C ATOM 221 OE1 GLU B 14 -0.318 -3.442 10.875 1.00 0.00 O ATOM 222 OE2 GLU B 14 -1.415 -1.728 11.610 1.00 0.00 O ATOM 0 H GLU B 14 -4.424 -1.388 9.034 1.00 0.00 H new ATOM 0 HA GLU B 14 -1.635 -0.823 9.193 1.00 0.00 H new ATOM 0 HB2 GLU B 14 -3.243 -3.135 8.101 1.00 0.00 H new ATOM 0 HB3 GLU B 14 -1.497 -3.124 8.245 1.00 0.00 H new ATOM 0 HG2 GLU B 14 -3.441 -2.790 10.548 1.00 0.00 H new ATOM 0 HG3 GLU B 14 -2.614 -4.277 10.130 1.00 0.00 H new ATOM 229 N LEU B 15 -3.146 -0.736 6.305 1.00 0.00 N ATOM 230 CA LEU B 15 -3.010 -0.260 4.933 1.00 0.00 C ATOM 231 C LEU B 15 -2.665 1.201 4.933 1.00 0.00 C ATOM 232 O LEU B 15 -1.768 1.614 4.232 1.00 0.00 O ATOM 233 CB LEU B 15 -4.323 -0.414 4.178 1.00 0.00 C ATOM 234 CG LEU B 15 -4.800 -1.816 3.923 1.00 0.00 C ATOM 235 CD1 LEU B 15 -6.214 -1.791 3.400 1.00 0.00 C ATOM 236 CD2 LEU B 15 -3.901 -2.502 2.928 1.00 0.00 C ATOM 0 H LEU B 15 -4.093 -1.009 6.566 1.00 0.00 H new ATOM 0 HA LEU B 15 -2.228 -0.848 4.454 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -5.098 0.112 4.735 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -4.223 0.090 3.217 1.00 0.00 H new ATOM 0 HG LEU B 15 -4.774 -2.370 4.862 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -6.553 -2.811 3.218 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -6.865 -1.318 4.135 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -6.248 -1.226 2.469 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -4.259 -3.517 2.753 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -3.908 -1.948 1.989 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -2.885 -2.538 3.320 1.00 0.00 H new ATOM 248 N VAL B 16 -3.325 1.950 5.802 1.00 0.00 N ATOM 249 CA VAL B 16 -3.128 3.397 5.890 1.00 0.00 C ATOM 250 C VAL B 16 -1.716 3.708 6.364 1.00 0.00 C ATOM 251 O VAL B 16 -1.054 4.589 5.829 1.00 0.00 O ATOM 252 CB VAL B 16 -4.162 4.061 6.848 1.00 0.00 C ATOM 253 CG1 VAL B 16 -3.999 5.576 6.872 1.00 0.00 C ATOM 254 CG2 VAL B 16 -5.584 3.691 6.453 1.00 0.00 C ATOM 0 H VAL B 16 -4.008 1.581 6.463 1.00 0.00 H new ATOM 0 HA VAL B 16 -3.277 3.810 4.892 1.00 0.00 H new ATOM 0 HB VAL B 16 -3.970 3.681 7.852 1.00 0.00 H new ATOM 0 HG11 VAL B 16 -4.734 6.010 7.549 1.00 0.00 H new ATOM 0 HG12 VAL B 16 -2.996 5.829 7.215 1.00 0.00 H new ATOM 0 HG13 VAL B 16 -4.150 5.974 5.869 1.00 0.00 H new ATOM 0 HG21 VAL B 16 -6.287 4.167 7.137 1.00 0.00 H new ATOM 0 HG22 VAL B 16 -5.780 4.032 5.436 1.00 0.00 H new ATOM 0 HG23 VAL B 16 -5.706 2.609 6.503 1.00 0.00 H new ATOM 264 N ARG B 17 -1.261 2.949 7.347 1.00 0.00 N ATOM 265 CA ARG B 17 0.078 3.083 7.908 1.00 0.00 C ATOM 266 C ARG B 17 1.096 2.919 6.795 1.00 0.00 C ATOM 267 O ARG B 17 1.968 3.778 6.576 1.00 0.00 O ATOM 268 CB ARG B 17 0.289 1.976 8.928 1.00 0.00 C ATOM 269 CG ARG B 17 1.381 2.220 9.980 1.00 0.00 C ATOM 270 CD ARG B 17 1.021 3.356 10.953 1.00 0.00 C ATOM 271 NE ARG B 17 1.084 4.698 10.344 1.00 0.00 N ATOM 272 CZ ARG B 17 0.058 5.561 10.242 1.00 0.00 C ATOM 273 NH1 ARG B 17 -1.161 5.208 10.621 1.00 0.00 N ATOM 274 NH2 ARG B 17 0.259 6.780 9.760 1.00 0.00 N ATOM 0 H ARG B 17 -1.816 2.213 7.785 1.00 0.00 H new ATOM 0 HA ARG B 17 0.192 4.060 8.379 1.00 0.00 H new ATOM 0 HB2 ARG B 17 -0.654 1.805 9.447 1.00 0.00 H new ATOM 0 HB3 ARG B 17 0.529 1.058 8.392 1.00 0.00 H new ATOM 0 HG2 ARG B 17 1.548 1.303 10.544 1.00 0.00 H new ATOM 0 HG3 ARG B 17 2.318 2.460 9.477 1.00 0.00 H new ATOM 0 HD2 ARG B 17 0.015 3.188 11.338 1.00 0.00 H new ATOM 0 HD3 ARG B 17 1.699 3.321 11.806 1.00 0.00 H new ATOM 0 HE ARG B 17 1.984 4.997 9.968 1.00 0.00 H new ATOM 0 HH11 ARG B 17 -1.328 4.274 10.995 1.00 0.00 H new ATOM 0 HH12 ARG B 17 -1.932 5.870 10.539 1.00 0.00 H new ATOM 0 HH21 ARG B 17 1.193 7.064 9.466 1.00 0.00 H new ATOM 0 HH22 ARG B 17 -0.521 7.433 9.683 1.00 0.00 H new ATOM 288 N ALA B 18 0.938 1.826 6.085 1.00 0.00 N ATOM 289 CA ALA B 18 1.783 1.471 4.947 1.00 0.00 C ATOM 290 C ALA B 18 1.713 2.542 3.860 1.00 0.00 C ATOM 291 O ALA B 18 2.736 2.949 3.318 1.00 0.00 O ATOM 292 CB ALA B 18 1.362 0.125 4.381 1.00 0.00 C ATOM 0 H ALA B 18 0.208 1.140 6.278 1.00 0.00 H new ATOM 0 HA ALA B 18 2.813 1.404 5.296 1.00 0.00 H new ATOM 0 HB1 ALA B 18 1.999 -0.129 3.534 1.00 0.00 H new ATOM 0 HB2 ALA B 18 1.461 -0.640 5.151 1.00 0.00 H new ATOM 0 HB3 ALA B 18 0.324 0.177 4.052 1.00 0.00 H new ATOM 298 N GLN B 19 0.506 2.980 3.562 1.00 0.00 N ATOM 299 CA GLN B 19 0.236 4.020 2.579 1.00 0.00 C ATOM 300 C GLN B 19 0.948 5.317 2.896 1.00 0.00 C ATOM 301 O GLN B 19 1.625 5.876 2.051 1.00 0.00 O ATOM 302 CB GLN B 19 -1.255 4.256 2.487 1.00 0.00 C ATOM 303 CG GLN B 19 -1.944 3.270 1.583 1.00 0.00 C ATOM 304 CD GLN B 19 -3.445 3.345 1.595 1.00 0.00 C ATOM 305 OE1 GLN B 19 -4.067 3.698 2.588 1.00 0.00 O ATOM 306 NE2 GLN B 19 -4.039 2.993 0.484 1.00 0.00 N ATOM 0 H GLN B 19 -0.337 2.616 4.005 1.00 0.00 H new ATOM 0 HA GLN B 19 0.620 3.672 1.620 1.00 0.00 H new ATOM 0 HB2 GLN B 19 -1.691 4.194 3.484 1.00 0.00 H new ATOM 0 HB3 GLN B 19 -1.437 5.267 2.121 1.00 0.00 H new ATOM 0 HG2 GLN B 19 -1.595 3.428 0.563 1.00 0.00 H new ATOM 0 HG3 GLN B 19 -1.642 2.263 1.870 1.00 0.00 H new ATOM 0 HE21 GLN B 19 -3.484 2.705 -0.322 1.00 0.00 H new ATOM 0 HE22 GLN B 19 -5.057 3.007 0.424 1.00 0.00 H new ATOM 315 N ILE B 20 0.783 5.790 4.101 1.00 0.00 N ATOM 316 CA ILE B 20 1.433 7.021 4.547 1.00 0.00 C ATOM 317 C ILE B 20 2.958 6.914 4.425 1.00 0.00 C ATOM 318 O ILE B 20 3.609 7.807 3.861 1.00 0.00 O ATOM 319 CB ILE B 20 1.036 7.396 6.007 1.00 0.00 C ATOM 320 CG1 ILE B 20 -0.483 7.615 6.122 1.00 0.00 C ATOM 321 CG2 ILE B 20 1.795 8.629 6.490 1.00 0.00 C ATOM 322 CD1 ILE B 20 -1.041 8.683 5.196 1.00 0.00 C ATOM 0 H ILE B 20 0.199 5.345 4.809 1.00 0.00 H new ATOM 0 HA ILE B 20 1.083 7.818 3.891 1.00 0.00 H new ATOM 0 HB ILE B 20 1.313 6.560 6.650 1.00 0.00 H new ATOM 0 HG12 ILE B 20 -0.989 6.672 5.914 1.00 0.00 H new ATOM 0 HG13 ILE B 20 -0.721 7.885 7.151 1.00 0.00 H new ATOM 0 HG21 ILE B 20 1.495 8.864 7.511 1.00 0.00 H new ATOM 0 HG22 ILE B 20 2.866 8.430 6.463 1.00 0.00 H new ATOM 0 HG23 ILE B 20 1.566 9.474 5.841 1.00 0.00 H new ATOM 0 HD11 ILE B 20 -2.117 8.768 5.346 1.00 0.00 H new ATOM 0 HD12 ILE B 20 -0.567 9.639 5.416 1.00 0.00 H new ATOM 0 HD13 ILE B 20 -0.840 8.408 4.161 1.00 0.00 H new ATOM 334 N ALA B 21 3.506 5.803 4.888 1.00 0.00 N ATOM 335 CA ALA B 21 4.949 5.585 4.844 1.00 0.00 C ATOM 336 C ALA B 21 5.440 5.519 3.405 1.00 0.00 C ATOM 337 O ALA B 21 6.443 6.132 3.046 1.00 0.00 O ATOM 338 CB ALA B 21 5.318 4.309 5.578 1.00 0.00 C ATOM 0 H ALA B 21 2.976 5.035 5.300 1.00 0.00 H new ATOM 0 HA ALA B 21 5.433 6.427 5.339 1.00 0.00 H new ATOM 0 HB1 ALA B 21 6.397 4.163 5.534 1.00 0.00 H new ATOM 0 HB2 ALA B 21 5.004 4.384 6.619 1.00 0.00 H new ATOM 0 HB3 ALA B 21 4.818 3.462 5.108 1.00 0.00 H new ATOM 344 N ILE B 22 4.696 4.818 2.580 1.00 0.00 N ATOM 345 CA ILE B 22 5.040 4.629 1.189 1.00 0.00 C ATOM 346 C ILE B 22 4.882 5.953 0.423 1.00 0.00 C ATOM 347 O ILE B 22 5.565 6.216 -0.552 1.00 0.00 O ATOM 348 CB ILE B 22 4.141 3.510 0.554 1.00 0.00 C ATOM 349 CG1 ILE B 22 4.930 2.601 -0.362 1.00 0.00 C ATOM 350 CG2 ILE B 22 2.899 4.034 -0.158 1.00 0.00 C ATOM 351 CD1 ILE B 22 5.752 3.261 -1.432 1.00 0.00 C ATOM 0 H ILE B 22 3.828 4.359 2.858 1.00 0.00 H new ATOM 0 HA ILE B 22 6.080 4.311 1.121 1.00 0.00 H new ATOM 0 HB ILE B 22 3.785 2.930 1.405 1.00 0.00 H new ATOM 0 HG12 ILE B 22 5.596 1.996 0.253 1.00 0.00 H new ATOM 0 HG13 ILE B 22 4.232 1.917 -0.844 1.00 0.00 H new ATOM 0 HG21 ILE B 22 2.334 3.197 -0.568 1.00 0.00 H new ATOM 0 HG22 ILE B 22 2.276 4.580 0.551 1.00 0.00 H new ATOM 0 HG23 ILE B 22 3.197 4.701 -0.967 1.00 0.00 H new ATOM 0 HD11 ILE B 22 6.267 2.499 -2.017 1.00 0.00 H new ATOM 0 HD12 ILE B 22 5.101 3.842 -2.085 1.00 0.00 H new ATOM 0 HD13 ILE B 22 6.486 3.922 -0.971 1.00 0.00 H new ATOM 525 N ALA A 5 -11.343 0.549 -3.059 1.00 0.00 N ATOM 526 CA ALA A 5 -11.162 -0.572 -3.971 1.00 0.00 C ATOM 527 C ALA A 5 -9.791 -1.204 -3.763 1.00 0.00 C ATOM 528 O ALA A 5 -9.658 -2.438 -3.728 1.00 0.00 O ATOM 529 CB ALA A 5 -11.314 -0.116 -5.411 1.00 0.00 C ATOM 0 HA ALA A 5 -11.929 -1.317 -3.760 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -11.176 -0.967 -6.079 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -12.310 0.302 -5.557 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -10.566 0.645 -5.633 1.00 0.00 H new ATOM 535 N LEU A 6 -8.781 -0.353 -3.616 1.00 0.00 N ATOM 536 CA LEU A 6 -7.421 -0.794 -3.343 1.00 0.00 C ATOM 537 C LEU A 6 -7.373 -1.495 -1.999 1.00 0.00 C ATOM 538 O LEU A 6 -6.784 -2.564 -1.869 1.00 0.00 O ATOM 539 CB LEU A 6 -6.455 0.398 -3.305 1.00 0.00 C ATOM 540 CG LEU A 6 -4.996 0.050 -2.989 1.00 0.00 C ATOM 541 CD1 LEU A 6 -4.340 -0.668 -4.149 1.00 0.00 C ATOM 542 CD2 LEU A 6 -4.206 1.275 -2.576 1.00 0.00 C ATOM 0 H LEU A 6 -8.883 0.660 -3.683 1.00 0.00 H new ATOM 0 HA LEU A 6 -7.120 -1.474 -4.140 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -6.490 0.903 -4.270 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -6.811 1.109 -2.560 1.00 0.00 H new ATOM 0 HG LEU A 6 -5.000 -0.632 -2.139 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -3.306 -0.901 -3.895 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -4.880 -1.592 -4.357 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -4.361 -0.029 -5.031 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -3.177 0.988 -2.360 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -4.217 2.005 -3.385 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -4.655 1.714 -1.685 1.00 0.00 H new ATOM 554 N ALA A 7 -8.025 -0.887 -1.015 1.00 0.00 N ATOM 555 CA ALA A 7 -8.063 -1.403 0.346 1.00 0.00 C ATOM 556 C ALA A 7 -8.551 -2.847 0.383 1.00 0.00 C ATOM 557 O ALA A 7 -7.908 -3.709 0.982 1.00 0.00 O ATOM 558 CB ALA A 7 -8.918 -0.514 1.231 1.00 0.00 C ATOM 0 H ALA A 7 -8.544 -0.018 -1.140 1.00 0.00 H new ATOM 0 HA ALA A 7 -7.045 -1.395 0.735 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -8.934 -0.916 2.244 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -8.501 0.493 1.247 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -9.934 -0.479 0.838 1.00 0.00 H new ATOM 564 N ASN A 8 -9.657 -3.116 -0.297 1.00 0.00 N ATOM 565 CA ASN A 8 -10.181 -4.479 -0.367 1.00 0.00 C ATOM 566 C ASN A 8 -9.227 -5.394 -1.100 1.00 0.00 C ATOM 567 O ASN A 8 -8.976 -6.489 -0.668 1.00 0.00 O ATOM 568 CB ASN A 8 -11.586 -4.544 -0.999 1.00 0.00 C ATOM 569 CG ASN A 8 -12.688 -4.147 -0.034 1.00 0.00 C ATOM 570 OD1 ASN A 8 -12.582 -4.358 1.167 1.00 0.00 O ATOM 571 ND2 ASN A 8 -13.752 -3.579 -0.543 1.00 0.00 N ATOM 0 H ASN A 8 -10.205 -2.420 -0.803 1.00 0.00 H new ATOM 0 HA ASN A 8 -10.276 -4.825 0.662 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -11.618 -3.888 -1.869 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -11.771 -5.557 -1.357 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -14.521 -3.299 0.066 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -13.812 -3.416 -1.548 1.00 0.00 H new ATOM 578 N LYS A 9 -8.647 -4.901 -2.162 1.00 0.00 N ATOM 579 CA LYS A 9 -7.722 -5.673 -2.998 1.00 0.00 C ATOM 580 C LYS A 9 -6.488 -6.107 -2.186 1.00 0.00 C ATOM 581 O LYS A 9 -6.132 -7.286 -2.175 1.00 0.00 O ATOM 582 CB LYS A 9 -7.381 -4.821 -4.267 1.00 0.00 C ATOM 583 CG LYS A 9 -6.470 -5.411 -5.377 1.00 0.00 C ATOM 584 CD LYS A 9 -5.003 -5.455 -4.977 1.00 0.00 C ATOM 585 CE LYS A 9 -4.053 -5.580 -6.183 1.00 0.00 C ATOM 586 NZ LYS A 9 -4.279 -6.778 -7.018 1.00 0.00 N ATOM 0 H LYS A 9 -8.795 -3.945 -2.487 1.00 0.00 H new ATOM 0 HA LYS A 9 -8.180 -6.602 -3.336 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -8.326 -4.545 -4.736 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -6.915 -3.898 -3.922 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -6.806 -6.419 -5.618 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -6.577 -4.814 -6.283 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -4.757 -4.551 -4.420 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -4.841 -6.298 -4.305 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -4.159 -4.692 -6.807 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -3.025 -5.594 -5.820 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -3.600 -6.785 -7.805 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -4.149 -7.633 -6.441 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -5.248 -6.760 -7.396 1.00 0.00 H new ATOM 600 N CYS A 10 -5.888 -5.189 -1.483 1.00 0.00 N ATOM 601 CA CYS A 10 -4.698 -5.487 -0.682 1.00 0.00 C ATOM 602 C CYS A 10 -5.057 -6.316 0.544 1.00 0.00 C ATOM 603 O CYS A 10 -4.228 -7.056 1.052 1.00 0.00 O ATOM 604 CB CYS A 10 -4.027 -4.196 -0.247 1.00 0.00 C ATOM 605 SG CYS A 10 -3.710 -3.031 -1.602 1.00 0.00 S ATOM 0 H CYS A 10 -6.193 -4.217 -1.438 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.010 -6.065 -1.300 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -4.654 -3.707 0.499 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -3.082 -4.437 0.239 1.00 0.00 H new ATOM 610 N CYS A 11 -6.279 -6.191 1.007 1.00 0.00 N ATOM 611 CA CYS A 11 -6.719 -6.940 2.162 1.00 0.00 C ATOM 612 C CYS A 11 -7.069 -8.362 1.770 1.00 0.00 C ATOM 613 O CYS A 11 -6.744 -9.312 2.486 1.00 0.00 O ATOM 614 CB CYS A 11 -7.925 -6.258 2.823 1.00 0.00 C ATOM 615 SG CYS A 11 -8.495 -7.032 4.384 1.00 0.00 S ATOM 0 H CYS A 11 -6.986 -5.578 0.602 1.00 0.00 H new ATOM 0 HA CYS A 11 -5.901 -6.968 2.882 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -7.670 -5.217 3.023 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -8.753 -6.252 2.114 1.00 0.00 H new ATOM 620 N HIS A 12 -7.697 -8.519 0.616 1.00 0.00 N ATOM 621 CA HIS A 12 -8.154 -9.827 0.178 1.00 0.00 C ATOM 622 C HIS A 12 -7.026 -10.657 -0.350 1.00 0.00 C ATOM 623 O HIS A 12 -6.815 -11.794 0.087 1.00 0.00 O ATOM 624 CB HIS A 12 -9.243 -9.699 -0.890 1.00 0.00 C ATOM 625 CG HIS A 12 -10.544 -9.148 -0.382 1.00 0.00 C ATOM 626 ND1 HIS A 12 -11.705 -9.126 -1.106 1.00 0.00 N ATOM 627 CD2 HIS A 12 -10.834 -8.560 0.801 1.00 0.00 C ATOM 628 CE1 HIS A 12 -12.644 -8.539 -0.365 1.00 0.00 C ATOM 629 NE2 HIS A 12 -12.165 -8.171 0.813 1.00 0.00 N ATOM 0 H HIS A 12 -7.901 -7.759 -0.033 1.00 0.00 H new ATOM 0 HA HIS A 12 -8.570 -10.328 1.052 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -8.877 -9.056 -1.690 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -9.424 -10.681 -1.328 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -10.136 -8.416 1.612 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -13.664 -8.384 -0.684 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -12.667 -7.702 1.567 1.00 0.00 H new ATOM 637 N VAL A 13 -6.312 -10.099 -1.280 1.00 0.00 N ATOM 638 CA VAL A 13 -5.234 -10.805 -1.924 1.00 0.00 C ATOM 639 C VAL A 13 -3.883 -10.150 -1.682 1.00 0.00 C ATOM 640 O VAL A 13 -2.899 -10.823 -1.375 1.00 0.00 O ATOM 641 CB VAL A 13 -5.496 -11.000 -3.441 1.00 0.00 C ATOM 642 CG1 VAL A 13 -6.621 -11.997 -3.646 1.00 0.00 C ATOM 643 CG2 VAL A 13 -5.870 -9.689 -4.128 1.00 0.00 C ATOM 0 H VAL A 13 -6.455 -9.147 -1.616 1.00 0.00 H new ATOM 0 HA VAL A 13 -5.198 -11.792 -1.463 1.00 0.00 H new ATOM 0 HB VAL A 13 -4.572 -11.370 -3.885 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -6.800 -12.129 -4.713 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -6.344 -12.954 -3.203 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -7.528 -11.625 -3.169 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -6.045 -9.871 -5.188 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -6.776 -9.286 -3.675 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -5.057 -8.973 -4.012 1.00 0.00 H new ATOM 653 N GLY A 14 -3.833 -8.868 -1.835 1.00 0.00 N ATOM 654 CA GLY A 14 -2.616 -8.135 -1.607 1.00 0.00 C ATOM 655 C GLY A 14 -2.248 -7.318 -2.794 1.00 0.00 C ATOM 656 O GLY A 14 -2.763 -7.547 -3.897 1.00 0.00 O ATOM 0 H GLY A 14 -4.627 -8.294 -2.120 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -2.737 -7.486 -0.739 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -1.808 -8.829 -1.376 1.00 0.00 H new ATOM 660 N CYS A 15 -1.378 -6.381 -2.598 1.00 0.00 N ATOM 661 CA CYS A 15 -0.974 -5.484 -3.647 1.00 0.00 C ATOM 662 C CYS A 15 0.452 -5.098 -3.467 1.00 0.00 C ATOM 663 O CYS A 15 1.036 -5.308 -2.384 1.00 0.00 O ATOM 664 CB CYS A 15 -1.827 -4.231 -3.631 1.00 0.00 C ATOM 665 SG CYS A 15 -1.773 -3.326 -2.057 1.00 0.00 S ATOM 0 H CYS A 15 -0.921 -6.210 -1.702 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.101 -5.996 -4.601 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.498 -3.569 -4.432 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.860 -4.503 -3.847 1.00 0.00 H new ATOM 670 N THR A 16 1.021 -4.563 -4.498 1.00 0.00 N ATOM 671 CA THR A 16 2.335 -4.094 -4.457 1.00 0.00 C ATOM 672 C THR A 16 2.388 -2.796 -3.688 1.00 0.00 C ATOM 673 O THR A 16 1.412 -2.047 -3.626 1.00 0.00 O ATOM 674 CB THR A 16 2.896 -3.928 -5.872 1.00 0.00 C ATOM 675 OG1 THR A 16 1.900 -3.309 -6.703 1.00 0.00 O ATOM 676 CG2 THR A 16 3.306 -5.274 -6.450 1.00 0.00 C ATOM 0 H THR A 16 0.562 -4.445 -5.401 1.00 0.00 H new ATOM 0 HA THR A 16 2.959 -4.825 -3.943 1.00 0.00 H new ATOM 0 HB THR A 16 3.783 -3.296 -5.834 1.00 0.00 H new ATOM 0 HG1 THR A 16 2.254 -3.198 -7.610 1.00 0.00 H new ATOM 0 HG21 THR A 16 3.702 -5.133 -7.456 1.00 0.00 H new ATOM 0 HG22 THR A 16 4.072 -5.723 -5.818 1.00 0.00 H new ATOM 0 HG23 THR A 16 2.438 -5.932 -6.491 1.00 0.00 H new ATOM 684 N LYS A 17 3.504 -2.534 -3.117 1.00 0.00 N ATOM 685 CA LYS A 17 3.716 -1.345 -2.308 1.00 0.00 C ATOM 686 C LYS A 17 3.658 -0.124 -3.233 1.00 0.00 C ATOM 687 O LYS A 17 3.204 0.949 -2.840 1.00 0.00 O ATOM 688 CB LYS A 17 5.059 -1.501 -1.598 1.00 0.00 C ATOM 689 CG LYS A 17 5.278 -0.688 -0.344 1.00 0.00 C ATOM 690 CD LYS A 17 4.318 -1.091 0.773 1.00 0.00 C ATOM 691 CE LYS A 17 4.551 -0.287 2.051 1.00 0.00 C ATOM 692 NZ LYS A 17 5.892 -0.502 2.631 1.00 0.00 N ATOM 0 H LYS A 17 4.324 -3.137 -3.186 1.00 0.00 H new ATOM 0 HA LYS A 17 2.951 -1.209 -1.544 1.00 0.00 H new ATOM 0 HB2 LYS A 17 5.186 -2.553 -1.344 1.00 0.00 H new ATOM 0 HB3 LYS A 17 5.847 -1.247 -2.307 1.00 0.00 H new ATOM 0 HG2 LYS A 17 6.305 -0.817 -0.003 1.00 0.00 H new ATOM 0 HG3 LYS A 17 5.147 0.370 -0.570 1.00 0.00 H new ATOM 0 HD2 LYS A 17 3.291 -0.947 0.437 1.00 0.00 H new ATOM 0 HD3 LYS A 17 4.437 -2.153 0.987 1.00 0.00 H new ATOM 0 HE2 LYS A 17 4.420 0.773 1.836 1.00 0.00 H new ATOM 0 HE3 LYS A 17 3.795 -0.558 2.788 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 5.940 -0.056 3.569 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 6.071 -1.522 2.723 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 6.611 -0.079 2.010 1.00 0.00 H new ATOM 706 N ARG A 18 4.045 -0.345 -4.488 1.00 0.00 N ATOM 707 CA ARG A 18 3.907 0.642 -5.556 1.00 0.00 C ATOM 708 C ARG A 18 2.426 0.918 -5.852 1.00 0.00 C ATOM 709 O ARG A 18 2.053 2.012 -6.282 1.00 0.00 O ATOM 710 CB ARG A 18 4.600 0.154 -6.829 1.00 0.00 C ATOM 711 CG ARG A 18 6.109 0.229 -6.786 1.00 0.00 C ATOM 712 CD ARG A 18 6.729 -0.390 -8.024 1.00 0.00 C ATOM 713 NE ARG A 18 8.158 -0.069 -8.136 1.00 0.00 N ATOM 714 CZ ARG A 18 8.931 -0.357 -9.182 1.00 0.00 C ATOM 715 NH1 ARG A 18 8.473 -1.133 -10.164 1.00 0.00 N ATOM 716 NH2 ARG A 18 10.178 0.102 -9.232 1.00 0.00 N ATOM 0 H ARG A 18 4.467 -1.222 -4.794 1.00 0.00 H new ATOM 0 HA ARG A 18 4.380 1.566 -5.223 1.00 0.00 H new ATOM 0 HB2 ARG A 18 4.305 -0.878 -7.016 1.00 0.00 H new ATOM 0 HB3 ARG A 18 4.243 0.745 -7.672 1.00 0.00 H new ATOM 0 HG2 ARG A 18 6.421 1.270 -6.703 1.00 0.00 H new ATOM 0 HG3 ARG A 18 6.475 -0.286 -5.898 1.00 0.00 H new ATOM 0 HD2 ARG A 18 6.601 -1.472 -7.993 1.00 0.00 H new ATOM 0 HD3 ARG A 18 6.205 -0.032 -8.911 1.00 0.00 H new ATOM 0 HE ARG A 18 8.593 0.413 -7.350 1.00 0.00 H new ATOM 0 HH11 ARG A 18 7.526 -1.510 -10.117 1.00 0.00 H new ATOM 0 HH12 ARG A 18 9.069 -1.350 -10.963 1.00 0.00 H new ATOM 0 HH21 ARG A 18 10.542 0.674 -8.470 1.00 0.00 H new ATOM 0 HH22 ARG A 18 10.771 -0.118 -10.032 1.00 0.00 H new ATOM 730 N SER A 19 1.589 -0.056 -5.576 1.00 0.00 N ATOM 731 CA SER A 19 0.183 0.059 -5.810 1.00 0.00 C ATOM 732 C SER A 19 -0.427 0.978 -4.756 1.00 0.00 C ATOM 733 O SER A 19 -1.269 1.797 -5.067 1.00 0.00 O ATOM 734 CB SER A 19 -0.480 -1.334 -5.826 1.00 0.00 C ATOM 735 OG SER A 19 -1.866 -1.278 -6.159 1.00 0.00 O ATOM 0 H SER A 19 1.874 -0.952 -5.181 1.00 0.00 H new ATOM 0 HA SER A 19 0.005 0.501 -6.790 1.00 0.00 H new ATOM 0 HB2 SER A 19 0.037 -1.970 -6.544 1.00 0.00 H new ATOM 0 HB3 SER A 19 -0.364 -1.799 -4.847 1.00 0.00 H new ATOM 0 HG SER A 19 -2.240 -2.184 -6.157 1.00 0.00 H new ATOM 741 N LEU A 20 0.020 0.871 -3.510 1.00 0.00 N ATOM 742 CA LEU A 20 -0.477 1.814 -2.488 1.00 0.00 C ATOM 743 C LEU A 20 0.158 3.167 -2.719 1.00 0.00 C ATOM 744 O LEU A 20 -0.448 4.208 -2.445 1.00 0.00 O ATOM 745 CB LEU A 20 -0.265 1.373 -1.007 1.00 0.00 C ATOM 746 CG LEU A 20 -0.620 -0.074 -0.607 1.00 0.00 C ATOM 747 CD1 LEU A 20 0.500 -1.018 -0.925 1.00 0.00 C ATOM 748 CD2 LEU A 20 -0.957 -0.165 0.862 1.00 0.00 C ATOM 0 H LEU A 20 0.694 0.179 -3.182 1.00 0.00 H new ATOM 0 HA LEU A 20 -1.559 1.846 -2.615 1.00 0.00 H new ATOM 0 HB2 LEU A 20 0.784 1.536 -0.761 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -0.849 2.043 -0.376 1.00 0.00 H new ATOM 0 HG LEU A 20 -1.495 -0.362 -1.189 1.00 0.00 H new ATOM 0 HD11 LEU A 20 0.218 -2.029 -0.631 1.00 0.00 H new ATOM 0 HD12 LEU A 20 0.703 -0.995 -1.996 1.00 0.00 H new ATOM 0 HD13 LEU A 20 1.395 -0.718 -0.380 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -1.203 -1.196 1.116 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -0.100 0.159 1.453 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -1.811 0.476 1.080 1.00 0.00 H new ATOM 760 N ALA A 21 1.358 3.139 -3.270 1.00 0.00 N ATOM 761 CA ALA A 21 2.118 4.358 -3.600 1.00 0.00 C ATOM 762 C ALA A 21 1.386 5.257 -4.591 1.00 0.00 C ATOM 763 O ALA A 21 1.472 6.484 -4.507 1.00 0.00 O ATOM 764 CB ALA A 21 3.496 4.017 -4.136 1.00 0.00 C ATOM 0 H ALA A 21 1.845 2.274 -3.507 1.00 0.00 H new ATOM 0 HA ALA A 21 2.223 4.912 -2.667 1.00 0.00 H new ATOM 0 HB1 ALA A 21 4.033 4.936 -4.371 1.00 0.00 H new ATOM 0 HB2 ALA A 21 4.050 3.455 -3.384 1.00 0.00 H new ATOM 0 HB3 ALA A 21 3.396 3.415 -5.039 1.00 0.00 H new ATOM 770 N ARG A 22 0.654 4.653 -5.514 1.00 0.00 N ATOM 771 CA ARG A 22 -0.080 5.415 -6.524 1.00 0.00 C ATOM 772 C ARG A 22 -1.470 5.857 -6.025 1.00 0.00 C ATOM 773 O ARG A 22 -2.268 6.426 -6.779 1.00 0.00 O ATOM 774 CB ARG A 22 -0.162 4.644 -7.862 1.00 0.00 C ATOM 775 CG ARG A 22 -0.836 3.278 -7.793 1.00 0.00 C ATOM 776 CD ARG A 22 -0.739 2.553 -9.129 1.00 0.00 C ATOM 777 NE ARG A 22 -1.292 1.185 -9.087 1.00 0.00 N ATOM 778 CZ ARG A 22 -0.668 0.091 -9.580 1.00 0.00 C ATOM 779 NH1 ARG A 22 0.578 0.179 -10.034 1.00 0.00 N ATOM 780 NH2 ARG A 22 -1.280 -1.090 -9.581 1.00 0.00 N ATOM 0 H ARG A 22 0.550 3.641 -5.589 1.00 0.00 H new ATOM 0 HA ARG A 22 0.485 6.329 -6.710 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -0.700 5.259 -8.583 1.00 0.00 H new ATOM 0 HB3 ARG A 22 0.849 4.512 -8.247 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -0.368 2.676 -7.014 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -1.883 3.399 -7.516 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -1.269 3.129 -9.888 1.00 0.00 H new ATOM 0 HD3 ARG A 22 0.306 2.507 -9.435 1.00 0.00 H new ATOM 0 HE ARG A 22 -2.208 1.056 -8.657 1.00 0.00 H new ATOM 0 HH11 ARG A 22 1.067 1.074 -10.011 1.00 0.00 H new ATOM 0 HH12 ARG A 22 1.045 -0.648 -10.405 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -2.226 -1.175 -9.208 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -0.804 -1.911 -9.954 1.00 0.00 H new