USER MOD reduce.3.24.130724 H: found=0, std=0, add=305, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 307 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 4 GLN : amide:sc= -0.0427 K(o=-0.043,f=-0.55) USER MOD Single : A 5 THR OG1 : rot 63:sc= 0.425 USER MOD Single : A 9 THR OG1 : rot -170:sc= -2.75! USER MOD Single : A 13 SER OG : rot 180:sc= 0.00286 USER MOD Single : A 14 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 15 THR OG1 : rot 79:sc= -0.0619 USER MOD Single : A 18 SER OG : rot 71:sc= 1.26 USER MOD Single : B 11 TYR OH : rot 30:sc= -0.125 USER MOD Single : B 14 THR OG1 : rot 85:sc= 1.19 USER MOD Single : B 17 TYR OH : rot 180:sc= 0 USER MOD Single : B 21 SER OG : rot 95:sc= 1.25 USER MOD Single : B 22 SER OG : rot -96:sc= 1.36 USER MOD ----------------------------------------------------------------- ATOM 49 N VAL B 4 -6.659 1.450 4.557 1.00 0.00 N ATOM 50 CA VAL B 4 -7.135 1.415 3.181 1.00 0.00 C ATOM 51 C VAL B 4 -7.052 -0.001 2.625 1.00 0.00 C ATOM 52 O VAL B 4 -6.094 -0.727 2.889 1.00 0.00 O ATOM 53 CB VAL B 4 -6.363 2.392 2.261 1.00 0.00 C ATOM 54 CG1 VAL B 4 -6.622 3.832 2.676 1.00 0.00 C ATOM 55 CG2 VAL B 4 -4.871 2.097 2.264 1.00 0.00 C ATOM 0 HA VAL B 4 -8.175 1.739 3.198 1.00 0.00 H new ATOM 0 HB VAL B 4 -6.728 2.249 1.244 1.00 0.00 H new ATOM 0 HG11 VAL B 4 -6.071 4.505 2.018 1.00 0.00 H new ATOM 0 HG12 VAL B 4 -7.688 4.045 2.603 1.00 0.00 H new ATOM 0 HG13 VAL B 4 -6.292 3.979 3.704 1.00 0.00 H new ATOM 0 HG21 VAL B 4 -4.360 2.801 1.608 1.00 0.00 H new ATOM 0 HG22 VAL B 4 -4.482 2.197 3.277 1.00 0.00 H new ATOM 0 HG23 VAL B 4 -4.700 1.081 1.909 1.00 0.00 H new ATOM 65 N ARG B 5 -8.074 -0.399 1.883 1.00 0.00 N ATOM 66 CA ARG B 5 -8.115 -1.730 1.296 1.00 0.00 C ATOM 67 C ARG B 5 -7.749 -1.658 -0.180 1.00 0.00 C ATOM 68 O ARG B 5 -8.530 -1.180 -1.001 1.00 0.00 O ATOM 69 CB ARG B 5 -9.498 -2.369 1.477 1.00 0.00 C ATOM 70 CG ARG B 5 -9.750 -2.904 2.882 1.00 0.00 C ATOM 71 CD ARG B 5 -10.193 -1.802 3.833 1.00 0.00 C ATOM 72 NE ARG B 5 -10.147 -2.224 5.233 1.00 0.00 N ATOM 73 CZ ARG B 5 -10.695 -1.538 6.237 1.00 0.00 C ATOM 74 NH1 ARG B 5 -11.340 -0.404 5.997 1.00 0.00 N ATOM 75 NH2 ARG B 5 -10.588 -1.982 7.483 1.00 0.00 N ATOM 0 H ARG B 5 -8.887 0.181 1.673 1.00 0.00 H new ATOM 0 HA ARG B 5 -7.387 -2.357 1.811 1.00 0.00 H new ATOM 0 HB2 ARG B 5 -10.263 -1.631 1.237 1.00 0.00 H new ATOM 0 HB3 ARG B 5 -9.607 -3.185 0.763 1.00 0.00 H new ATOM 0 HG2 ARG B 5 -10.514 -3.681 2.844 1.00 0.00 H new ATOM 0 HG3 ARG B 5 -8.841 -3.369 3.263 1.00 0.00 H new ATOM 0 HD2 ARG B 5 -9.553 -0.930 3.698 1.00 0.00 H new ATOM 0 HD3 ARG B 5 -11.208 -1.495 3.582 1.00 0.00 H new ATOM 0 HE ARG B 5 -9.667 -3.096 5.455 1.00 0.00 H new ATOM 0 HH11 ARG B 5 -11.418 -0.054 5.042 1.00 0.00 H new ATOM 0 HH12 ARG B 5 -11.758 0.118 6.767 1.00 0.00 H new ATOM 0 HH21 ARG B 5 -10.086 -2.849 7.674 1.00 0.00 H new ATOM 0 HH22 ARG B 5 -11.008 -1.456 8.250 1.00 0.00 H new ATOM 89 N LEU B 6 -6.552 -2.121 -0.503 1.00 0.00 N ATOM 90 CA LEU B 6 -6.062 -2.095 -1.872 1.00 0.00 C ATOM 91 C LEU B 6 -5.760 -3.507 -2.359 1.00 0.00 C ATOM 92 O LEU B 6 -4.992 -4.234 -1.736 1.00 0.00 O ATOM 93 CB LEU B 6 -4.804 -1.232 -1.946 1.00 0.00 C ATOM 94 CG LEU B 6 -4.921 0.146 -1.291 1.00 0.00 C ATOM 95 CD1 LEU B 6 -3.543 0.693 -0.957 1.00 0.00 C ATOM 96 CD2 LEU B 6 -5.671 1.107 -2.201 1.00 0.00 C ATOM 0 H LEU B 6 -5.898 -2.522 0.169 1.00 0.00 H new ATOM 0 HA LEU B 6 -6.831 -1.669 -2.516 1.00 0.00 H new ATOM 0 HB2 LEU B 6 -3.983 -1.773 -1.474 1.00 0.00 H new ATOM 0 HB3 LEU B 6 -4.536 -1.097 -2.994 1.00 0.00 H new ATOM 0 HG LEU B 6 -5.485 0.041 -0.364 1.00 0.00 H new ATOM 0 HD11 LEU B 6 -3.644 1.674 -0.492 1.00 0.00 H new ATOM 0 HD12 LEU B 6 -3.039 0.015 -0.268 1.00 0.00 H new ATOM 0 HD13 LEU B 6 -2.956 0.784 -1.871 1.00 0.00 H new ATOM 0 HD21 LEU B 6 -5.745 2.082 -1.719 1.00 0.00 H new ATOM 0 HD22 LEU B 6 -5.135 1.208 -3.144 1.00 0.00 H new ATOM 0 HD23 LEU B 6 -6.672 0.720 -2.393 1.00 0.00 H new ATOM 108 N CYS B 7 -6.350 -3.889 -3.480 1.00 0.00 N ATOM 109 CA CYS B 7 -6.150 -5.227 -4.021 1.00 0.00 C ATOM 110 C CYS B 7 -5.118 -5.248 -5.147 1.00 0.00 C ATOM 111 O CYS B 7 -5.337 -4.669 -6.211 1.00 0.00 O ATOM 112 CB CYS B 7 -7.477 -5.796 -4.520 1.00 0.00 C ATOM 113 SG CYS B 7 -8.565 -6.371 -3.180 1.00 0.00 S ATOM 0 H CYS B 7 -6.969 -3.296 -4.032 1.00 0.00 H new ATOM 0 HA CYS B 7 -5.764 -5.848 -3.213 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -7.997 -5.032 -5.098 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -7.276 -6.626 -5.197 1.00 0.00 H new ATOM 118 N GLY B 8 -3.992 -5.913 -4.883 1.00 0.00 N ATOM 119 CA GLY B 8 -2.918 -6.060 -5.862 1.00 0.00 C ATOM 120 C GLY B 8 -2.499 -4.772 -6.532 1.00 0.00 C ATOM 121 O GLY B 8 -1.765 -3.978 -5.950 1.00 0.00 O ATOM 0 H GLY B 8 -3.801 -6.363 -3.988 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -2.050 -6.496 -5.367 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -3.237 -6.766 -6.629 1.00 0.00 H new ATOM 125 N LEU B 9 -2.977 -4.571 -7.755 1.00 0.00 N ATOM 126 CA LEU B 9 -2.645 -3.388 -8.542 1.00 0.00 C ATOM 127 C LEU B 9 -2.918 -2.103 -7.772 1.00 0.00 C ATOM 128 O LEU B 9 -2.128 -1.163 -7.829 1.00 0.00 O ATOM 129 CB LEU B 9 -3.434 -3.386 -9.854 1.00 0.00 C ATOM 130 CG LEU B 9 -3.133 -4.551 -10.799 1.00 0.00 C ATOM 131 CD1 LEU B 9 -4.079 -4.526 -11.990 1.00 0.00 C ATOM 132 CD2 LEU B 9 -1.686 -4.502 -11.268 1.00 0.00 C ATOM 0 H LEU B 9 -3.604 -5.222 -8.228 1.00 0.00 H new ATOM 0 HA LEU B 9 -1.578 -3.428 -8.760 1.00 0.00 H new ATOM 0 HB2 LEU B 9 -4.498 -3.396 -9.619 1.00 0.00 H new ATOM 0 HB3 LEU B 9 -3.232 -2.452 -10.379 1.00 0.00 H new ATOM 0 HG LEU B 9 -3.285 -5.483 -10.254 1.00 0.00 H new ATOM 0 HD11 LEU B 9 -3.852 -5.361 -12.653 1.00 0.00 H new ATOM 0 HD12 LEU B 9 -5.108 -4.610 -11.639 1.00 0.00 H new ATOM 0 HD13 LEU B 9 -3.956 -3.589 -12.532 1.00 0.00 H new ATOM 0 HD21 LEU B 9 -1.492 -5.339 -11.939 1.00 0.00 H new ATOM 0 HD22 LEU B 9 -1.506 -3.565 -11.795 1.00 0.00 H new ATOM 0 HD23 LEU B 9 -1.022 -4.567 -10.406 1.00 0.00 H new ATOM 144 N GLU B 10 -4.029 -2.068 -7.050 1.00 0.00 N ATOM 145 CA GLU B 10 -4.395 -0.888 -6.273 1.00 0.00 C ATOM 146 C GLU B 10 -3.363 -0.642 -5.182 1.00 0.00 C ATOM 147 O GLU B 10 -2.992 0.498 -4.898 1.00 0.00 O ATOM 148 CB GLU B 10 -5.792 -1.050 -5.666 1.00 0.00 C ATOM 149 CG GLU B 10 -6.867 -1.397 -6.689 1.00 0.00 C ATOM 150 CD GLU B 10 -6.570 -0.829 -8.064 1.00 0.00 C ATOM 151 OE1 GLU B 10 -6.802 0.373 -8.280 1.00 0.00 O ATOM 152 OE2 GLU B 10 -6.075 -1.586 -8.926 1.00 0.00 O ATOM 0 H GLU B 10 -4.692 -2.840 -6.985 1.00 0.00 H new ATOM 0 HA GLU B 10 -4.414 -0.025 -6.939 1.00 0.00 H new ATOM 0 HB2 GLU B 10 -5.760 -1.831 -4.906 1.00 0.00 H new ATOM 0 HB3 GLU B 10 -6.069 -0.125 -5.161 1.00 0.00 H new ATOM 0 HG2 GLU B 10 -6.959 -2.481 -6.760 1.00 0.00 H new ATOM 0 HG3 GLU B 10 -7.828 -1.017 -6.343 1.00 0.00 H new ATOM 159 N TYR B 11 -2.886 -1.727 -4.591 1.00 0.00 N ATOM 160 CA TYR B 11 -1.879 -1.646 -3.548 1.00 0.00 C ATOM 161 C TYR B 11 -0.568 -1.179 -4.158 1.00 0.00 C ATOM 162 O TYR B 11 0.064 -0.243 -3.672 1.00 0.00 O ATOM 163 CB TYR B 11 -1.697 -3.011 -2.877 1.00 0.00 C ATOM 164 CG TYR B 11 -0.629 -3.021 -1.809 1.00 0.00 C ATOM 165 CD1 TYR B 11 -0.837 -2.387 -0.596 1.00 0.00 C ATOM 166 CD2 TYR B 11 0.588 -3.658 -2.018 1.00 0.00 C ATOM 167 CE1 TYR B 11 0.135 -2.383 0.381 1.00 0.00 C ATOM 168 CE2 TYR B 11 1.566 -3.660 -1.042 1.00 0.00 C ATOM 169 CZ TYR B 11 1.332 -3.019 0.156 1.00 0.00 C ATOM 170 OH TYR B 11 2.302 -3.005 1.128 1.00 0.00 O ATOM 0 H TYR B 11 -3.182 -2.676 -4.818 1.00 0.00 H new ATOM 0 HA TYR B 11 -2.200 -0.933 -2.788 1.00 0.00 H new ATOM 0 HB2 TYR B 11 -2.645 -3.319 -2.435 1.00 0.00 H new ATOM 0 HB3 TYR B 11 -1.446 -3.750 -3.638 1.00 0.00 H new ATOM 0 HD1 TYR B 11 -1.777 -1.887 -0.412 1.00 0.00 H new ATOM 0 HD2 TYR B 11 0.772 -4.159 -2.957 1.00 0.00 H new ATOM 0 HE1 TYR B 11 -0.044 -1.881 1.321 1.00 0.00 H new ATOM 0 HE2 TYR B 11 2.507 -4.160 -1.216 1.00 0.00 H new ATOM 0 HH TYR B 11 1.880 -2.959 2.011 1.00 0.00 H new ATOM 180 N ILE B 12 -0.198 -1.829 -5.253 1.00 0.00 N ATOM 181 CA ILE B 12 1.025 -1.522 -5.976 1.00 0.00 C ATOM 182 C ILE B 12 1.066 -0.052 -6.390 1.00 0.00 C ATOM 183 O ILE B 12 2.067 0.630 -6.177 1.00 0.00 O ATOM 184 CB ILE B 12 1.155 -2.423 -7.228 1.00 0.00 C ATOM 185 CG1 ILE B 12 1.247 -3.898 -6.824 1.00 0.00 C ATOM 186 CG2 ILE B 12 2.362 -2.027 -8.067 1.00 0.00 C ATOM 187 CD1 ILE B 12 2.312 -4.183 -5.789 1.00 0.00 C ATOM 0 H ILE B 12 -0.741 -2.587 -5.665 1.00 0.00 H new ATOM 0 HA ILE B 12 1.864 -1.716 -5.307 1.00 0.00 H new ATOM 0 HB ILE B 12 0.260 -2.283 -7.835 1.00 0.00 H new ATOM 0 HG12 ILE B 12 0.281 -4.219 -6.435 1.00 0.00 H new ATOM 0 HG13 ILE B 12 1.448 -4.496 -7.713 1.00 0.00 H new ATOM 0 HG21 ILE B 12 2.428 -2.677 -8.939 1.00 0.00 H new ATOM 0 HG22 ILE B 12 2.255 -0.992 -8.393 1.00 0.00 H new ATOM 0 HG23 ILE B 12 3.269 -2.128 -7.470 1.00 0.00 H new ATOM 0 HD11 ILE B 12 2.316 -5.247 -5.555 1.00 0.00 H new ATOM 0 HD12 ILE B 12 3.287 -3.894 -6.181 1.00 0.00 H new ATOM 0 HD13 ILE B 12 2.102 -3.613 -4.884 1.00 0.00 H new ATOM 199 N ARG B 13 -0.038 0.433 -6.954 1.00 0.00 N ATOM 200 CA ARG B 13 -0.131 1.820 -7.405 1.00 0.00 C ATOM 201 C ARG B 13 0.066 2.799 -6.252 1.00 0.00 C ATOM 202 O ARG B 13 0.791 3.783 -6.383 1.00 0.00 O ATOM 203 CB ARG B 13 -1.484 2.081 -8.071 1.00 0.00 C ATOM 204 CG ARG B 13 -1.409 2.198 -9.585 1.00 0.00 C ATOM 205 CD ARG B 13 -1.582 0.847 -10.263 1.00 0.00 C ATOM 206 NE ARG B 13 -2.941 0.326 -10.105 1.00 0.00 N ATOM 207 CZ ARG B 13 -3.925 0.519 -10.990 1.00 0.00 C ATOM 208 NH1 ARG B 13 -3.692 1.200 -12.108 1.00 0.00 N ATOM 209 NH2 ARG B 13 -5.137 0.032 -10.763 1.00 0.00 N ATOM 0 H ARG B 13 -0.883 -0.116 -7.110 1.00 0.00 H new ATOM 0 HA ARG B 13 0.667 1.978 -8.131 1.00 0.00 H new ATOM 0 HB2 ARG B 13 -2.168 1.273 -7.812 1.00 0.00 H new ATOM 0 HB3 ARG B 13 -1.907 3.000 -7.665 1.00 0.00 H new ATOM 0 HG2 ARG B 13 -2.181 2.883 -9.936 1.00 0.00 H new ATOM 0 HG3 ARG B 13 -0.449 2.628 -9.870 1.00 0.00 H new ATOM 0 HD2 ARG B 13 -1.351 0.941 -11.324 1.00 0.00 H new ATOM 0 HD3 ARG B 13 -0.870 0.136 -9.843 1.00 0.00 H new ATOM 0 HE ARG B 13 -3.150 -0.218 -9.268 1.00 0.00 H new ATOM 0 HH11 ARG B 13 -2.762 1.576 -12.292 1.00 0.00 H new ATOM 0 HH12 ARG B 13 -4.443 1.346 -12.782 1.00 0.00 H new ATOM 0 HH21 ARG B 13 -5.324 -0.494 -9.909 1.00 0.00 H new ATOM 0 HH22 ARG B 13 -5.883 0.183 -11.442 1.00 0.00 H new ATOM 223 N THR B 14 -0.576 2.523 -5.128 1.00 0.00 N ATOM 224 CA THR B 14 -0.472 3.388 -3.962 1.00 0.00 C ATOM 225 C THR B 14 0.944 3.377 -3.384 1.00 0.00 C ATOM 226 O THR B 14 1.486 4.426 -3.024 1.00 0.00 O ATOM 227 CB THR B 14 -1.482 2.969 -2.878 1.00 0.00 C ATOM 228 OG1 THR B 14 -2.783 2.817 -3.463 1.00 0.00 O ATOM 229 CG2 THR B 14 -1.546 4.001 -1.760 1.00 0.00 C ATOM 0 H THR B 14 -1.175 1.707 -4.998 1.00 0.00 H new ATOM 0 HA THR B 14 -0.702 4.402 -4.288 1.00 0.00 H new ATOM 0 HB THR B 14 -1.153 2.021 -2.454 1.00 0.00 H new ATOM 0 HG1 THR B 14 -2.867 1.919 -3.846 1.00 0.00 H new ATOM 0 HG21 THR B 14 -2.267 3.679 -1.009 1.00 0.00 H new ATOM 0 HG22 THR B 14 -0.563 4.101 -1.300 1.00 0.00 H new ATOM 0 HG23 THR B 14 -1.854 4.963 -2.170 1.00 0.00 H new ATOM 237 N VAL B 15 1.547 2.195 -3.319 1.00 0.00 N ATOM 238 CA VAL B 15 2.895 2.051 -2.783 1.00 0.00 C ATOM 239 C VAL B 15 3.911 2.818 -3.626 1.00 0.00 C ATOM 240 O VAL B 15 4.622 3.681 -3.112 1.00 0.00 O ATOM 241 CB VAL B 15 3.315 0.566 -2.692 1.00 0.00 C ATOM 242 CG1 VAL B 15 4.787 0.432 -2.325 1.00 0.00 C ATOM 243 CG2 VAL B 15 2.453 -0.167 -1.679 1.00 0.00 C ATOM 0 H VAL B 15 1.123 1.322 -3.631 1.00 0.00 H new ATOM 0 HA VAL B 15 2.880 2.471 -1.777 1.00 0.00 H new ATOM 0 HB VAL B 15 3.168 0.115 -3.673 1.00 0.00 H new ATOM 0 HG11 VAL B 15 5.053 -0.623 -2.268 1.00 0.00 H new ATOM 0 HG12 VAL B 15 5.397 0.920 -3.085 1.00 0.00 H new ATOM 0 HG13 VAL B 15 4.965 0.904 -1.359 1.00 0.00 H new ATOM 0 HG21 VAL B 15 2.761 -1.211 -1.627 1.00 0.00 H new ATOM 0 HG22 VAL B 15 2.570 0.295 -0.699 1.00 0.00 H new ATOM 0 HG23 VAL B 15 1.408 -0.112 -1.983 1.00 0.00 H new ATOM 253 N ILE B 16 3.953 2.529 -4.925 1.00 0.00 N ATOM 254 CA ILE B 16 4.902 3.189 -5.819 1.00 0.00 C ATOM 255 C ILE B 16 4.692 4.702 -5.839 1.00 0.00 C ATOM 256 O ILE B 16 5.643 5.462 -6.015 1.00 0.00 O ATOM 257 CB ILE B 16 4.836 2.634 -7.261 1.00 0.00 C ATOM 258 CG1 ILE B 16 3.444 2.845 -7.869 1.00 0.00 C ATOM 259 CG2 ILE B 16 5.211 1.157 -7.272 1.00 0.00 C ATOM 260 CD1 ILE B 16 3.307 2.324 -9.284 1.00 0.00 C ATOM 0 H ILE B 16 3.346 1.847 -5.380 1.00 0.00 H new ATOM 0 HA ILE B 16 5.893 2.974 -5.420 1.00 0.00 H new ATOM 0 HB ILE B 16 5.553 3.181 -7.873 1.00 0.00 H new ATOM 0 HG12 ILE B 16 2.704 2.353 -7.238 1.00 0.00 H new ATOM 0 HG13 ILE B 16 3.212 3.910 -7.860 1.00 0.00 H new ATOM 0 HG21 ILE B 16 5.161 0.777 -8.292 1.00 0.00 H new ATOM 0 HG22 ILE B 16 6.224 1.036 -6.889 1.00 0.00 H new ATOM 0 HG23 ILE B 16 4.516 0.601 -6.643 1.00 0.00 H new ATOM 0 HD11 ILE B 16 2.295 2.510 -9.644 1.00 0.00 H new ATOM 0 HD12 ILE B 16 4.022 2.834 -9.930 1.00 0.00 H new ATOM 0 HD13 ILE B 16 3.506 1.252 -9.298 1.00 0.00 H new ATOM 272 N TYR B 17 3.452 5.134 -5.636 1.00 0.00 N ATOM 273 CA TYR B 17 3.133 6.553 -5.623 1.00 0.00 C ATOM 274 C TYR B 17 3.801 7.235 -4.433 1.00 0.00 C ATOM 275 O TYR B 17 4.496 8.241 -4.589 1.00 0.00 O ATOM 276 CB TYR B 17 1.617 6.762 -5.567 1.00 0.00 C ATOM 277 CG TYR B 17 1.183 8.171 -5.907 1.00 0.00 C ATOM 278 CD1 TYR B 17 1.034 8.570 -7.229 1.00 0.00 C ATOM 279 CD2 TYR B 17 0.922 9.100 -4.907 1.00 0.00 C ATOM 280 CE1 TYR B 17 0.637 9.855 -7.546 1.00 0.00 C ATOM 281 CE2 TYR B 17 0.525 10.387 -5.216 1.00 0.00 C ATOM 282 CZ TYR B 17 0.384 10.759 -6.536 1.00 0.00 C ATOM 283 OH TYR B 17 -0.011 12.040 -6.848 1.00 0.00 O ATOM 0 H TYR B 17 2.653 4.520 -5.478 1.00 0.00 H new ATOM 0 HA TYR B 17 3.512 6.999 -6.542 1.00 0.00 H new ATOM 0 HB2 TYR B 17 1.138 6.068 -6.257 1.00 0.00 H new ATOM 0 HB3 TYR B 17 1.262 6.514 -4.567 1.00 0.00 H new ATOM 0 HD1 TYR B 17 1.232 7.864 -8.022 1.00 0.00 H new ATOM 0 HD2 TYR B 17 1.031 8.812 -3.872 1.00 0.00 H new ATOM 0 HE1 TYR B 17 0.525 10.150 -8.579 1.00 0.00 H new ATOM 0 HE2 TYR B 17 0.326 11.098 -4.428 1.00 0.00 H new ATOM 0 HH TYR B 17 -0.149 12.550 -6.023 1.00 0.00 H new ATOM 293 N ILE B 18 3.603 6.670 -3.247 1.00 0.00 N ATOM 294 CA ILE B 18 4.185 7.222 -2.030 1.00 0.00 C ATOM 295 C ILE B 18 5.703 7.094 -2.049 1.00 0.00 C ATOM 296 O ILE B 18 6.421 8.043 -1.730 1.00 0.00 O ATOM 297 CB ILE B 18 3.642 6.517 -0.765 1.00 0.00 C ATOM 298 CG1 ILE B 18 2.128 6.703 -0.650 1.00 0.00 C ATOM 299 CG2 ILE B 18 4.337 7.045 0.486 1.00 0.00 C ATOM 300 CD1 ILE B 18 1.526 5.997 0.545 1.00 0.00 C ATOM 0 H ILE B 18 3.043 5.829 -3.103 1.00 0.00 H new ATOM 0 HA ILE B 18 3.903 8.274 -1.996 1.00 0.00 H new ATOM 0 HB ILE B 18 3.853 5.451 -0.854 1.00 0.00 H new ATOM 0 HG12 ILE B 18 1.904 7.768 -0.585 1.00 0.00 H new ATOM 0 HG13 ILE B 18 1.654 6.333 -1.559 1.00 0.00 H new ATOM 0 HG21 ILE B 18 3.941 6.536 1.365 1.00 0.00 H new ATOM 0 HG22 ILE B 18 5.409 6.860 0.412 1.00 0.00 H new ATOM 0 HG23 ILE B 18 4.159 8.117 0.576 1.00 0.00 H new ATOM 0 HD11 ILE B 18 0.450 6.170 0.566 1.00 0.00 H new ATOM 0 HD12 ILE B 18 1.720 4.927 0.471 1.00 0.00 H new ATOM 0 HD13 ILE B 18 1.974 6.384 1.460 1.00 0.00 H new ATOM 312 N CYS B 19 6.181 5.923 -2.451 1.00 0.00 N ATOM 313 CA CYS B 19 7.611 5.642 -2.498 1.00 0.00 C ATOM 314 C CYS B 19 8.350 6.563 -3.465 1.00 0.00 C ATOM 315 O CYS B 19 9.550 6.790 -3.316 1.00 0.00 O ATOM 316 CB CYS B 19 7.850 4.179 -2.869 1.00 0.00 C ATOM 317 SG CYS B 19 7.230 2.994 -1.628 1.00 0.00 S ATOM 0 H CYS B 19 5.593 5.146 -2.752 1.00 0.00 H new ATOM 0 HA CYS B 19 8.012 5.832 -1.502 1.00 0.00 H new ATOM 0 HB2 CYS B 19 7.370 3.973 -3.826 1.00 0.00 H new ATOM 0 HB3 CYS B 19 8.919 4.019 -3.008 1.00 0.00 H new ATOM 322 N ALA B 20 7.647 7.092 -4.453 1.00 0.00 N ATOM 323 CA ALA B 20 8.269 7.991 -5.410 1.00 0.00 C ATOM 324 C ALA B 20 8.179 9.435 -4.938 1.00 0.00 C ATOM 325 O ALA B 20 9.195 10.114 -4.819 1.00 0.00 O ATOM 326 CB ALA B 20 7.636 7.844 -6.785 1.00 0.00 C ATOM 0 H ALA B 20 6.655 6.917 -4.612 1.00 0.00 H new ATOM 0 HA ALA B 20 9.322 7.719 -5.485 1.00 0.00 H new ATOM 0 HB1 ALA B 20 8.119 8.528 -7.483 1.00 0.00 H new ATOM 0 HB2 ALA B 20 7.761 6.819 -7.135 1.00 0.00 H new ATOM 0 HB3 ALA B 20 6.574 8.079 -6.723 1.00 0.00 H new ATOM 332 N SER B 21 6.962 9.879 -4.636 1.00 0.00 N ATOM 333 CA SER B 21 6.713 11.253 -4.195 1.00 0.00 C ATOM 334 C SER B 21 7.597 11.664 -3.013 1.00 0.00 C ATOM 335 O SER B 21 7.914 12.840 -2.853 1.00 0.00 O ATOM 336 CB SER B 21 5.238 11.414 -3.825 1.00 0.00 C ATOM 337 OG SER B 21 4.399 10.914 -4.854 1.00 0.00 O ATOM 0 H SER B 21 6.123 9.302 -4.689 1.00 0.00 H new ATOM 0 HA SER B 21 6.967 11.912 -5.026 1.00 0.00 H new ATOM 0 HB2 SER B 21 5.033 10.885 -2.894 1.00 0.00 H new ATOM 0 HB3 SER B 21 5.016 12.467 -3.649 1.00 0.00 H new ATOM 0 HG SER B 21 4.155 9.986 -4.655 1.00 0.00 H new ATOM 343 N SER B 22 8.012 10.694 -2.205 1.00 0.00 N ATOM 344 CA SER B 22 8.853 10.972 -1.045 1.00 0.00 C ATOM 345 C SER B 22 10.235 11.487 -1.455 1.00 0.00 C ATOM 346 O SER B 22 10.946 12.081 -0.647 1.00 0.00 O ATOM 347 CB SER B 22 8.995 9.711 -0.191 1.00 0.00 C ATOM 348 OG SER B 22 8.909 8.544 -0.991 1.00 0.00 O ATOM 0 H SER B 22 7.780 9.709 -2.331 1.00 0.00 H new ATOM 0 HA SER B 22 8.369 11.756 -0.463 1.00 0.00 H new ATOM 0 HB2 SER B 22 9.951 9.728 0.333 1.00 0.00 H new ATOM 0 HB3 SER B 22 8.215 9.693 0.570 1.00 0.00 H new ATOM 0 HG SER B 22 7.992 8.198 -0.968 1.00 0.00 H new ATOM 354 N ARG B 23 10.615 11.259 -2.709 1.00 0.00 N ATOM 355 CA ARG B 23 11.913 11.710 -3.192 1.00 0.00 C ATOM 356 C ARG B 23 11.760 12.690 -4.349 1.00 0.00 C ATOM 357 O ARG B 23 12.750 13.177 -4.895 1.00 0.00 O ATOM 358 CB ARG B 23 12.774 10.514 -3.611 1.00 0.00 C ATOM 359 CG ARG B 23 12.376 9.878 -4.932 1.00 0.00 C ATOM 360 CD ARG B 23 12.758 8.406 -4.968 1.00 0.00 C ATOM 361 NE ARG B 23 12.109 7.643 -3.898 1.00 0.00 N ATOM 362 CZ ARG B 23 12.756 6.915 -2.983 1.00 0.00 C ATOM 363 NH1 ARG B 23 14.084 6.838 -2.997 1.00 0.00 N ATOM 364 NH2 ARG B 23 12.064 6.267 -2.052 1.00 0.00 N ATOM 0 H ARG B 23 10.048 10.770 -3.402 1.00 0.00 H new ATOM 0 HA ARG B 23 12.413 12.231 -2.376 1.00 0.00 H new ATOM 0 HB2 ARG B 23 13.813 10.837 -3.677 1.00 0.00 H new ATOM 0 HB3 ARG B 23 12.725 9.756 -2.829 1.00 0.00 H new ATOM 0 HG2 ARG B 23 11.301 9.982 -5.080 1.00 0.00 H new ATOM 0 HG3 ARG B 23 12.863 10.403 -5.754 1.00 0.00 H new ATOM 0 HD2 ARG B 23 12.481 7.983 -5.934 1.00 0.00 H new ATOM 0 HD3 ARG B 23 13.840 8.310 -4.877 1.00 0.00 H new ATOM 0 HE ARG B 23 11.091 7.670 -3.848 1.00 0.00 H new ATOM 0 HH11 ARG B 23 14.616 7.337 -3.710 1.00 0.00 H new ATOM 0 HH12 ARG B 23 14.570 6.280 -2.295 1.00 0.00 H new ATOM 0 HH21 ARG B 23 11.046 6.327 -2.039 1.00 0.00 H new ATOM 0 HH22 ARG B 23 12.551 5.709 -1.350 1.00 0.00 H new ATOM 378 N TRP B 24 10.521 12.986 -4.715 1.00 0.00 N ATOM 379 CA TRP B 24 10.257 13.912 -5.806 1.00 0.00 C ATOM 380 C TRP B 24 9.611 15.184 -5.272 1.00 0.00 C ATOM 381 O TRP B 24 8.422 15.423 -5.472 1.00 0.00 O ATOM 382 CB TRP B 24 9.357 13.270 -6.870 1.00 0.00 C ATOM 383 CG TRP B 24 9.926 12.027 -7.498 1.00 0.00 C ATOM 384 CD1 TRP B 24 9.272 10.850 -7.697 1.00 0.00 C ATOM 385 CD2 TRP B 24 11.253 11.836 -8.009 1.00 0.00 C ATOM 386 NE1 TRP B 24 10.104 9.937 -8.297 1.00 0.00 N ATOM 387 CE2 TRP B 24 11.325 10.519 -8.501 1.00 0.00 C ATOM 388 CE3 TRP B 24 12.384 12.647 -8.101 1.00 0.00 C ATOM 389 CZ2 TRP B 24 12.482 9.998 -9.073 1.00 0.00 C ATOM 390 CZ3 TRP B 24 13.532 12.130 -8.667 1.00 0.00 C ATOM 391 CH2 TRP B 24 13.575 10.816 -9.147 1.00 0.00 C ATOM 0 H TRP B 24 9.686 12.600 -4.274 1.00 0.00 H new ATOM 0 HA TRP B 24 11.209 14.164 -6.273 1.00 0.00 H new ATOM 0 HB2 TRP B 24 8.396 13.026 -6.417 1.00 0.00 H new ATOM 0 HB3 TRP B 24 9.163 14.002 -7.654 1.00 0.00 H new ATOM 0 HD1 TRP B 24 8.245 10.661 -7.422 1.00 0.00 H new ATOM 0 HE1 TRP B 24 9.853 8.981 -8.549 1.00 0.00 H new ATOM 0 HE3 TRP B 24 12.362 13.663 -7.735 1.00 0.00 H new ATOM 0 HZ2 TRP B 24 12.515 8.985 -9.445 1.00 0.00 H new ATOM 0 HZ3 TRP B 24 14.413 12.751 -8.741 1.00 0.00 H new ATOM 0 HH2 TRP B 24 14.489 10.441 -9.584 1.00 0.00 H new ATOM 420 N ASP A 2 -0.776 -12.404 2.999 1.00 0.00 N ATOM 421 CA ASP A 2 0.331 -11.672 2.396 1.00 0.00 C ATOM 422 C ASP A 2 0.108 -10.168 2.564 1.00 0.00 C ATOM 423 O ASP A 2 -1.019 -9.737 2.775 1.00 0.00 O ATOM 424 CB ASP A 2 0.486 -12.072 0.919 1.00 0.00 C ATOM 425 CG ASP A 2 0.975 -10.944 0.033 1.00 0.00 C ATOM 426 OD1 ASP A 2 2.165 -10.586 0.108 1.00 0.00 O ATOM 427 OD2 ASP A 2 0.157 -10.403 -0.731 1.00 0.00 O ATOM 0 HA ASP A 2 1.262 -11.928 2.902 1.00 0.00 H new ATOM 0 HB2 ASP A 2 1.184 -12.907 0.849 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -0.474 -12.427 0.545 1.00 0.00 H new ATOM 432 N LEU A 3 1.176 -9.381 2.476 1.00 0.00 N ATOM 433 CA LEU A 3 1.091 -7.928 2.648 1.00 0.00 C ATOM 434 C LEU A 3 0.103 -7.293 1.664 1.00 0.00 C ATOM 435 O LEU A 3 -0.653 -6.394 2.027 1.00 0.00 O ATOM 436 CB LEU A 3 2.483 -7.303 2.488 1.00 0.00 C ATOM 437 CG LEU A 3 2.556 -5.780 2.661 1.00 0.00 C ATOM 438 CD1 LEU A 3 1.984 -5.349 4.004 1.00 0.00 C ATOM 439 CD2 LEU A 3 3.994 -5.301 2.527 1.00 0.00 C ATOM 0 H LEU A 3 2.117 -9.724 2.286 1.00 0.00 H new ATOM 0 HA LEU A 3 0.718 -7.731 3.653 1.00 0.00 H new ATOM 0 HB2 LEU A 3 3.153 -7.764 3.213 1.00 0.00 H new ATOM 0 HB3 LEU A 3 2.862 -7.556 1.498 1.00 0.00 H new ATOM 0 HG LEU A 3 1.954 -5.325 1.875 1.00 0.00 H new ATOM 0 HD11 LEU A 3 2.050 -4.265 4.097 1.00 0.00 H new ATOM 0 HD12 LEU A 3 0.940 -5.656 4.070 1.00 0.00 H new ATOM 0 HD13 LEU A 3 2.552 -5.817 4.808 1.00 0.00 H new ATOM 0 HD21 LEU A 3 4.030 -4.219 2.652 1.00 0.00 H new ATOM 0 HD22 LEU A 3 4.608 -5.775 3.292 1.00 0.00 H new ATOM 0 HD23 LEU A 3 4.375 -5.565 1.541 1.00 0.00 H new ATOM 451 N GLN A 4 0.099 -7.772 0.429 1.00 0.00 N ATOM 452 CA GLN A 4 -0.801 -7.242 -0.591 1.00 0.00 C ATOM 453 C GLN A 4 -2.162 -7.922 -0.492 1.00 0.00 C ATOM 454 O GLN A 4 -3.204 -7.302 -0.701 1.00 0.00 O ATOM 455 CB GLN A 4 -0.212 -7.464 -1.986 1.00 0.00 C ATOM 456 CG GLN A 4 1.298 -7.294 -2.044 1.00 0.00 C ATOM 457 CD GLN A 4 1.935 -8.148 -3.120 1.00 0.00 C ATOM 458 OE1 GLN A 4 2.123 -7.704 -4.253 1.00 0.00 O ATOM 459 NE2 GLN A 4 2.263 -9.384 -2.776 1.00 0.00 N ATOM 0 H GLN A 4 0.707 -8.525 0.107 1.00 0.00 H new ATOM 0 HA GLN A 4 -0.923 -6.172 -0.425 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -0.469 -8.468 -2.324 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -0.675 -6.765 -2.682 1.00 0.00 H new ATOM 0 HG2 GLN A 4 1.536 -6.246 -2.227 1.00 0.00 H new ATOM 0 HG3 GLN A 4 1.727 -7.554 -1.076 1.00 0.00 H new ATOM 0 HE21 GLN A 4 2.090 -9.712 -1.826 1.00 0.00 H new ATOM 0 HE22 GLN A 4 2.689 -10.008 -3.461 1.00 0.00 H new ATOM 468 N THR A 5 -2.130 -9.203 -0.170 1.00 0.00 N ATOM 469 CA THR A 5 -3.330 -10.012 -0.035 1.00 0.00 C ATOM 470 C THR A 5 -4.197 -9.556 1.145 1.00 0.00 C ATOM 471 O THR A 5 -5.400 -9.336 0.994 1.00 0.00 O ATOM 472 CB THR A 5 -2.949 -11.496 0.138 1.00 0.00 C ATOM 473 OG1 THR A 5 -2.119 -11.910 -0.957 1.00 0.00 O ATOM 474 CG2 THR A 5 -4.187 -12.380 0.198 1.00 0.00 C ATOM 0 H THR A 5 -1.266 -9.715 0.006 1.00 0.00 H new ATOM 0 HA THR A 5 -3.916 -9.887 -0.946 1.00 0.00 H new ATOM 0 HB THR A 5 -2.407 -11.601 1.078 1.00 0.00 H new ATOM 0 HG1 THR A 5 -1.286 -11.394 -0.949 1.00 0.00 H new ATOM 0 HG21 THR A 5 -3.886 -13.420 0.320 1.00 0.00 H new ATOM 0 HG22 THR A 5 -4.808 -12.080 1.043 1.00 0.00 H new ATOM 0 HG23 THR A 5 -4.756 -12.273 -0.726 1.00 0.00 H new ATOM 482 N LEU A 6 -3.573 -9.379 2.306 1.00 0.00 N ATOM 483 CA LEU A 6 -4.284 -8.961 3.511 1.00 0.00 C ATOM 484 C LEU A 6 -4.756 -7.517 3.393 1.00 0.00 C ATOM 485 O LEU A 6 -5.509 -7.031 4.233 1.00 0.00 O ATOM 486 CB LEU A 6 -3.392 -9.126 4.746 1.00 0.00 C ATOM 487 CG LEU A 6 -4.050 -8.804 6.089 1.00 0.00 C ATOM 488 CD1 LEU A 6 -4.985 -9.926 6.514 1.00 0.00 C ATOM 489 CD2 LEU A 6 -2.993 -8.556 7.154 1.00 0.00 C ATOM 0 H LEU A 6 -2.571 -9.519 2.438 1.00 0.00 H new ATOM 0 HA LEU A 6 -5.160 -9.600 3.623 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -3.032 -10.154 4.776 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -2.518 -8.486 4.628 1.00 0.00 H new ATOM 0 HG LEU A 6 -4.641 -7.896 5.971 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -5.442 -9.676 7.471 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -5.764 -10.055 5.763 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -4.420 -10.853 6.613 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -3.479 -8.328 8.103 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -2.375 -9.447 7.267 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -2.367 -7.715 6.856 1.00 0.00 H new ATOM 501 N CYS A 7 -4.322 -6.835 2.345 1.00 0.00 N ATOM 502 CA CYS A 7 -4.721 -5.457 2.125 1.00 0.00 C ATOM 503 C CYS A 7 -6.200 -5.393 1.762 1.00 0.00 C ATOM 504 O CYS A 7 -6.849 -4.365 1.933 1.00 0.00 O ATOM 505 CB CYS A 7 -3.878 -4.818 1.026 1.00 0.00 C ATOM 506 SG CYS A 7 -3.419 -3.093 1.367 1.00 0.00 S ATOM 0 H CYS A 7 -3.695 -7.214 1.635 1.00 0.00 H new ATOM 0 HA CYS A 7 -4.558 -4.899 3.047 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -2.970 -5.406 0.888 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -4.430 -4.859 0.087 1.00 0.00 H new ATOM 511 N CYS A 8 -6.727 -6.503 1.262 1.00 0.00 N ATOM 512 CA CYS A 8 -8.133 -6.578 0.896 1.00 0.00 C ATOM 513 C CYS A 8 -8.944 -7.144 2.058 1.00 0.00 C ATOM 514 O CYS A 8 -10.111 -6.803 2.240 1.00 0.00 O ATOM 515 CB CYS A 8 -8.313 -7.449 -0.350 1.00 0.00 C ATOM 516 SG CYS A 8 -7.254 -6.970 -1.750 1.00 0.00 S ATOM 0 H CYS A 8 -6.202 -7.362 1.101 1.00 0.00 H new ATOM 0 HA CYS A 8 -8.492 -5.574 0.671 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -8.104 -8.486 -0.088 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -9.356 -7.403 -0.665 1.00 0.00 H new ATOM 521 N THR A 9 -8.306 -8.003 2.845 1.00 0.00 N ATOM 522 CA THR A 9 -8.945 -8.625 3.994 1.00 0.00 C ATOM 523 C THR A 9 -9.015 -7.659 5.176 1.00 0.00 C ATOM 524 O THR A 9 -10.089 -7.388 5.711 1.00 0.00 O ATOM 525 CB THR A 9 -8.165 -9.882 4.418 1.00 0.00 C ATOM 526 OG1 THR A 9 -7.071 -10.094 3.513 1.00 0.00 O ATOM 527 CG2 THR A 9 -9.060 -11.108 4.428 1.00 0.00 C ATOM 0 H THR A 9 -7.336 -8.285 2.704 1.00 0.00 H new ATOM 0 HA THR A 9 -9.959 -8.899 3.702 1.00 0.00 H new ATOM 0 HB THR A 9 -7.789 -9.726 5.429 1.00 0.00 H new ATOM 0 HG1 THR A 9 -6.671 -10.972 3.683 1.00 0.00 H new ATOM 0 HG21 THR A 9 -8.480 -11.979 4.732 1.00 0.00 H new ATOM 0 HG22 THR A 9 -9.879 -10.955 5.131 1.00 0.00 H new ATOM 0 HG23 THR A 9 -9.464 -11.271 3.429 1.00 0.00 H new ATOM 535 N ASP A 10 -7.858 -7.142 5.565 1.00 0.00 N ATOM 536 CA ASP A 10 -7.761 -6.210 6.683 1.00 0.00 C ATOM 537 C ASP A 10 -7.531 -4.795 6.168 1.00 0.00 C ATOM 538 O ASP A 10 -8.344 -3.898 6.388 1.00 0.00 O ATOM 539 CB ASP A 10 -6.613 -6.622 7.609 1.00 0.00 C ATOM 540 CG ASP A 10 -6.422 -5.671 8.777 1.00 0.00 C ATOM 541 OD1 ASP A 10 -7.409 -5.365 9.475 1.00 0.00 O ATOM 542 OD2 ASP A 10 -5.272 -5.234 9.000 1.00 0.00 O ATOM 0 H ASP A 10 -6.965 -7.354 5.119 1.00 0.00 H new ATOM 0 HA ASP A 10 -8.696 -6.234 7.243 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -6.804 -7.625 7.992 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -5.689 -6.671 7.033 1.00 0.00 H new ATOM 547 N GLY A 11 -6.429 -4.614 5.456 1.00 0.00 N ATOM 548 CA GLY A 11 -6.092 -3.316 4.913 1.00 0.00 C ATOM 549 C GLY A 11 -4.648 -2.955 5.186 1.00 0.00 C ATOM 550 O GLY A 11 -3.944 -3.691 5.878 1.00 0.00 O ATOM 0 H GLY A 11 -5.757 -5.351 5.243 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -6.271 -3.313 3.838 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -6.745 -2.559 5.347 1.00 0.00 H new ATOM 554 N CYS A 12 -4.201 -1.833 4.650 1.00 0.00 N ATOM 555 CA CYS A 12 -2.829 -1.388 4.854 1.00 0.00 C ATOM 556 C CYS A 12 -2.791 0.078 5.263 1.00 0.00 C ATOM 557 O CYS A 12 -3.554 0.899 4.748 1.00 0.00 O ATOM 558 CB CYS A 12 -2.009 -1.586 3.581 1.00 0.00 C ATOM 559 SG CYS A 12 -2.092 -3.266 2.891 1.00 0.00 S ATOM 0 H CYS A 12 -4.766 -1.212 4.070 1.00 0.00 H new ATOM 0 HA CYS A 12 -2.397 -1.988 5.655 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -2.354 -0.879 2.827 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -0.967 -1.344 3.792 1.00 0.00 H new ATOM 564 N SER A 13 -1.922 0.398 6.203 1.00 0.00 N ATOM 565 CA SER A 13 -1.771 1.763 6.672 1.00 0.00 C ATOM 566 C SER A 13 -0.666 2.454 5.881 1.00 0.00 C ATOM 567 O SER A 13 0.158 1.788 5.253 1.00 0.00 O ATOM 568 CB SER A 13 -1.444 1.770 8.167 1.00 0.00 C ATOM 569 OG SER A 13 -1.745 0.516 8.756 1.00 0.00 O ATOM 0 H SER A 13 -1.306 -0.274 6.660 1.00 0.00 H new ATOM 0 HA SER A 13 -2.705 2.304 6.521 1.00 0.00 H new ATOM 0 HB2 SER A 13 -0.388 2.000 8.311 1.00 0.00 H new ATOM 0 HB3 SER A 13 -2.013 2.556 8.664 1.00 0.00 H new ATOM 0 HG SER A 13 -1.527 0.542 9.711 1.00 0.00 H new ATOM 575 N MET A 14 -0.648 3.782 5.911 1.00 0.00 N ATOM 576 CA MET A 14 0.363 4.553 5.188 1.00 0.00 C ATOM 577 C MET A 14 1.761 4.145 5.619 1.00 0.00 C ATOM 578 O MET A 14 2.681 4.056 4.806 1.00 0.00 O ATOM 579 CB MET A 14 0.167 6.046 5.432 1.00 0.00 C ATOM 580 CG MET A 14 0.901 6.929 4.435 1.00 0.00 C ATOM 581 SD MET A 14 0.627 8.685 4.732 1.00 0.00 S ATOM 582 CE MET A 14 1.671 9.408 3.468 1.00 0.00 C ATOM 0 H MET A 14 -1.321 4.349 6.427 1.00 0.00 H new ATOM 0 HA MET A 14 0.249 4.345 4.124 1.00 0.00 H new ATOM 0 HB2 MET A 14 -0.898 6.275 5.392 1.00 0.00 H new ATOM 0 HB3 MET A 14 0.508 6.289 6.439 1.00 0.00 H new ATOM 0 HG2 MET A 14 1.969 6.718 4.486 1.00 0.00 H new ATOM 0 HG3 MET A 14 0.575 6.680 3.425 1.00 0.00 H new ATOM 0 HE1 MET A 14 1.609 10.495 3.523 1.00 0.00 H new ATOM 0 HE2 MET A 14 2.703 9.095 3.626 1.00 0.00 H new ATOM 0 HE3 MET A 14 1.337 9.075 2.486 1.00 0.00 H new ATOM 592 N THR A 15 1.893 3.891 6.904 1.00 0.00 N ATOM 593 CA THR A 15 3.155 3.480 7.501 1.00 0.00 C ATOM 594 C THR A 15 3.665 2.181 6.884 1.00 0.00 C ATOM 595 O THR A 15 4.837 2.070 6.520 1.00 0.00 O ATOM 596 CB THR A 15 2.978 3.278 9.013 1.00 0.00 C ATOM 597 OG1 THR A 15 1.630 2.859 9.281 1.00 0.00 O ATOM 598 CG2 THR A 15 3.279 4.561 9.774 1.00 0.00 C ATOM 0 H THR A 15 1.125 3.963 7.572 1.00 0.00 H new ATOM 0 HA THR A 15 3.884 4.268 7.310 1.00 0.00 H new ATOM 0 HB THR A 15 3.679 2.513 9.347 1.00 0.00 H new ATOM 0 HG1 THR A 15 1.540 1.902 9.089 1.00 0.00 H new ATOM 0 HG21 THR A 15 3.146 4.390 10.842 1.00 0.00 H new ATOM 0 HG22 THR A 15 4.307 4.866 9.581 1.00 0.00 H new ATOM 0 HG23 THR A 15 2.599 5.347 9.445 1.00 0.00 H new ATOM 606 N ASP A 16 2.763 1.216 6.758 1.00 0.00 N ATOM 607 CA ASP A 16 3.079 -0.097 6.204 1.00 0.00 C ATOM 608 C ASP A 16 3.622 0.035 4.787 1.00 0.00 C ATOM 609 O ASP A 16 4.576 -0.641 4.410 1.00 0.00 O ATOM 610 CB ASP A 16 1.839 -1.012 6.187 1.00 0.00 C ATOM 611 CG ASP A 16 0.902 -0.830 7.379 1.00 0.00 C ATOM 612 OD1 ASP A 16 1.278 -0.163 8.366 1.00 0.00 O ATOM 613 OD2 ASP A 16 -0.241 -1.332 7.314 1.00 0.00 O ATOM 0 H ASP A 16 1.788 1.321 7.038 1.00 0.00 H new ATOM 0 HA ASP A 16 3.838 -0.545 6.845 1.00 0.00 H new ATOM 0 HB2 ASP A 16 1.280 -0.828 5.270 1.00 0.00 H new ATOM 0 HB3 ASP A 16 2.169 -2.050 6.156 1.00 0.00 H new ATOM 618 N LEU A 17 3.013 0.921 4.008 1.00 0.00 N ATOM 619 CA LEU A 17 3.438 1.141 2.629 1.00 0.00 C ATOM 620 C LEU A 17 4.767 1.885 2.598 1.00 0.00 C ATOM 621 O LEU A 17 5.652 1.562 1.809 1.00 0.00 O ATOM 622 CB LEU A 17 2.396 1.952 1.852 1.00 0.00 C ATOM 623 CG LEU A 17 0.961 1.863 2.368 1.00 0.00 C ATOM 624 CD1 LEU A 17 0.113 2.955 1.750 1.00 0.00 C ATOM 625 CD2 LEU A 17 0.362 0.501 2.072 1.00 0.00 C ATOM 0 H LEU A 17 2.226 1.498 4.305 1.00 0.00 H new ATOM 0 HA LEU A 17 3.549 0.164 2.159 1.00 0.00 H new ATOM 0 HB2 LEU A 17 2.700 2.999 1.859 1.00 0.00 H new ATOM 0 HB3 LEU A 17 2.409 1.623 0.813 1.00 0.00 H new ATOM 0 HG LEU A 17 0.979 1.999 3.449 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -0.907 2.880 2.126 1.00 0.00 H new ATOM 0 HD12 LEU A 17 0.526 3.929 2.013 1.00 0.00 H new ATOM 0 HD13 LEU A 17 0.109 2.843 0.666 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.660 0.463 2.449 1.00 0.00 H new ATOM 0 HD22 LEU A 17 0.358 0.332 0.995 1.00 0.00 H new ATOM 0 HD23 LEU A 17 0.957 -0.272 2.558 1.00 0.00 H new ATOM 637 N SER A 18 4.901 2.874 3.479 1.00 0.00 N ATOM 638 CA SER A 18 6.118 3.676 3.562 1.00 0.00 C ATOM 639 C SER A 18 7.315 2.806 3.938 1.00 0.00 C ATOM 640 O SER A 18 8.464 3.172 3.688 1.00 0.00 O ATOM 641 CB SER A 18 5.942 4.801 4.583 1.00 0.00 C ATOM 642 OG SER A 18 4.809 5.597 4.275 1.00 0.00 O ATOM 0 H SER A 18 4.178 3.139 4.148 1.00 0.00 H new ATOM 0 HA SER A 18 6.306 4.115 2.582 1.00 0.00 H new ATOM 0 HB2 SER A 18 5.832 4.377 5.581 1.00 0.00 H new ATOM 0 HB3 SER A 18 6.835 5.425 4.599 1.00 0.00 H new ATOM 0 HG SER A 18 3.992 5.084 4.448 1.00 0.00 H new ATOM 648 N ALA A 19 7.040 1.649 4.534 1.00 0.00 N ATOM 649 CA ALA A 19 8.090 0.720 4.919 1.00 0.00 C ATOM 650 C ALA A 19 8.760 0.145 3.678 1.00 0.00 C ATOM 651 O ALA A 19 9.917 -0.270 3.718 1.00 0.00 O ATOM 652 CB ALA A 19 7.526 -0.394 5.789 1.00 0.00 C ATOM 0 H ALA A 19 6.096 1.335 4.760 1.00 0.00 H new ATOM 0 HA ALA A 19 8.838 1.259 5.501 1.00 0.00 H new ATOM 0 HB1 ALA A 19 8.327 -1.079 6.067 1.00 0.00 H new ATOM 0 HB2 ALA A 19 7.086 0.035 6.689 1.00 0.00 H new ATOM 0 HB3 ALA A 19 6.760 -0.937 5.234 1.00 0.00 H new ATOM 658 N LEU A 20 8.026 0.139 2.569 1.00 0.00 N ATOM 659 CA LEU A 20 8.551 -0.369 1.307 1.00 0.00 C ATOM 660 C LEU A 20 9.182 0.772 0.520 1.00 0.00 C ATOM 661 O LEU A 20 9.786 0.569 -0.532 1.00 0.00 O ATOM 662 CB LEU A 20 7.434 -1.010 0.478 1.00 0.00 C ATOM 663 CG LEU A 20 6.533 -1.991 1.230 1.00 0.00 C ATOM 664 CD1 LEU A 20 5.443 -2.514 0.309 1.00 0.00 C ATOM 665 CD2 LEU A 20 7.345 -3.144 1.801 1.00 0.00 C ATOM 0 H LEU A 20 7.066 0.480 2.519 1.00 0.00 H new ATOM 0 HA LEU A 20 9.304 -1.127 1.522 1.00 0.00 H new ATOM 0 HB2 LEU A 20 6.812 -0.216 0.065 1.00 0.00 H new ATOM 0 HB3 LEU A 20 7.886 -1.533 -0.365 1.00 0.00 H new ATOM 0 HG LEU A 20 6.067 -1.461 2.061 1.00 0.00 H new ATOM 0 HD11 LEU A 20 4.808 -3.211 0.856 1.00 0.00 H new ATOM 0 HD12 LEU A 20 4.840 -1.680 -0.051 1.00 0.00 H new ATOM 0 HD13 LEU A 20 5.898 -3.026 -0.539 1.00 0.00 H new ATOM 0 HD21 LEU A 20 6.682 -3.828 2.331 1.00 0.00 H new ATOM 0 HD22 LEU A 20 7.842 -3.676 0.990 1.00 0.00 H new ATOM 0 HD23 LEU A 20 8.093 -2.755 2.492 1.00 0.00 H new ATOM 677 N CYS A 21 9.038 1.974 1.054 1.00 0.00 N ATOM 678 CA CYS A 21 9.563 3.173 0.423 1.00 0.00 C ATOM 679 C CYS A 21 10.972 3.486 0.916 1.00 0.00 C ATOM 680 O CYS A 21 11.699 4.272 0.300 1.00 0.00 O ATOM 681 CB CYS A 21 8.625 4.347 0.707 1.00 0.00 C ATOM 682 SG CYS A 21 6.945 4.122 0.039 1.00 0.00 S ATOM 0 H CYS A 21 8.555 2.145 1.936 1.00 0.00 H new ATOM 0 HA CYS A 21 9.621 3.005 -0.652 1.00 0.00 H new ATOM 0 HB2 CYS A 21 8.561 4.496 1.785 1.00 0.00 H new ATOM 0 HB3 CYS A 21 9.056 5.255 0.285 1.00 0.00 H new