USER MOD reduce.3.24.130724 H: found=0, std=0, add=305, rem=0, adj=11 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 Set 1.1: A 13 SER OG : rot -41:sc= 2.1 USER MOD Set 1.2: A 15 THR OG1 : rot 92:sc= 1.4 USER MOD Single : A 4 GLN :FLIP amide:sc= -0.207 F(o=-2.7!,f=-0.21) USER MOD Single : A 5 THR OG1 : rot 62:sc= -0.199 USER MOD Single : A 9 THR OG1 : rot 173:sc= -1.5! USER MOD Single : A 14 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 18 SER OG : rot 83:sc= 1.25 USER MOD Single : B 11 TYR OH : rot 180:sc= -0.545 USER MOD Single : B 14 THR OG1 : rot 75:sc= 1.12 USER MOD Single : B 17 TYR OH : rot 180:sc= 0 USER MOD Single : B 21 SER OG : rot 90:sc= 1.27 USER MOD Single : B 22 SER OG : rot 81:sc= 1.28 USER MOD ----------------------------------------------------------------- ATOM 49 N VAL B 4 -6.880 1.276 4.674 1.00 0.00 N ATOM 50 CA VAL B 4 -7.270 1.324 3.275 1.00 0.00 C ATOM 51 C VAL B 4 -7.249 -0.089 2.701 1.00 0.00 C ATOM 52 O VAL B 4 -6.476 -0.935 3.154 1.00 0.00 O ATOM 53 CB VAL B 4 -6.354 2.241 2.437 1.00 0.00 C ATOM 54 CG1 VAL B 4 -7.140 2.886 1.305 1.00 0.00 C ATOM 55 CG2 VAL B 4 -5.696 3.306 3.305 1.00 0.00 C ATOM 0 HA VAL B 4 -8.275 1.743 3.225 1.00 0.00 H new ATOM 0 HB VAL B 4 -5.564 1.625 2.007 1.00 0.00 H new ATOM 0 HG11 VAL B 4 -6.479 3.529 0.724 1.00 0.00 H new ATOM 0 HG12 VAL B 4 -7.551 2.110 0.659 1.00 0.00 H new ATOM 0 HG13 VAL B 4 -7.953 3.481 1.720 1.00 0.00 H new ATOM 0 HG21 VAL B 4 -5.057 3.936 2.686 1.00 0.00 H new ATOM 0 HG22 VAL B 4 -6.465 3.919 3.774 1.00 0.00 H new ATOM 0 HG23 VAL B 4 -5.094 2.826 4.076 1.00 0.00 H new ATOM 65 N ARG B 5 -8.104 -0.349 1.725 1.00 0.00 N ATOM 66 CA ARG B 5 -8.186 -1.672 1.120 1.00 0.00 C ATOM 67 C ARG B 5 -7.718 -1.635 -0.331 1.00 0.00 C ATOM 68 O ARG B 5 -8.504 -1.379 -1.243 1.00 0.00 O ATOM 69 CB ARG B 5 -9.621 -2.209 1.195 1.00 0.00 C ATOM 70 CG ARG B 5 -10.249 -2.106 2.579 1.00 0.00 C ATOM 71 CD ARG B 5 -9.714 -3.166 3.528 1.00 0.00 C ATOM 72 NE ARG B 5 -10.322 -3.072 4.857 1.00 0.00 N ATOM 73 CZ ARG B 5 -10.655 -4.123 5.606 1.00 0.00 C ATOM 74 NH1 ARG B 5 -10.470 -5.355 5.153 1.00 0.00 N ATOM 75 NH2 ARG B 5 -11.193 -3.939 6.801 1.00 0.00 N ATOM 0 H ARG B 5 -8.751 0.336 1.334 1.00 0.00 H new ATOM 0 HA ARG B 5 -7.530 -2.339 1.679 1.00 0.00 H new ATOM 0 HB2 ARG B 5 -10.240 -1.662 0.484 1.00 0.00 H new ATOM 0 HB3 ARG B 5 -9.624 -3.253 0.883 1.00 0.00 H new ATOM 0 HG2 ARG B 5 -10.053 -1.117 2.993 1.00 0.00 H new ATOM 0 HG3 ARG B 5 -11.331 -2.208 2.495 1.00 0.00 H new ATOM 0 HD2 ARG B 5 -9.905 -4.155 3.111 1.00 0.00 H new ATOM 0 HD3 ARG B 5 -8.633 -3.061 3.616 1.00 0.00 H new ATOM 0 HE ARG B 5 -10.502 -2.142 5.234 1.00 0.00 H new ATOM 0 HH11 ARG B 5 -10.071 -5.503 4.226 1.00 0.00 H new ATOM 0 HH12 ARG B 5 -10.727 -6.155 5.731 1.00 0.00 H new ATOM 0 HH21 ARG B 5 -11.353 -2.993 7.148 1.00 0.00 H new ATOM 0 HH22 ARG B 5 -11.448 -4.743 7.375 1.00 0.00 H new ATOM 89 N LEU B 6 -6.431 -1.873 -0.532 1.00 0.00 N ATOM 90 CA LEU B 6 -5.844 -1.877 -1.866 1.00 0.00 C ATOM 91 C LEU B 6 -5.471 -3.302 -2.257 1.00 0.00 C ATOM 92 O LEU B 6 -4.611 -3.919 -1.630 1.00 0.00 O ATOM 93 CB LEU B 6 -4.594 -0.988 -1.924 1.00 0.00 C ATOM 94 CG LEU B 6 -4.801 0.518 -1.711 1.00 0.00 C ATOM 95 CD1 LEU B 6 -6.160 0.975 -2.222 1.00 0.00 C ATOM 96 CD2 LEU B 6 -4.625 0.876 -0.245 1.00 0.00 C ATOM 0 H LEU B 6 -5.767 -2.068 0.218 1.00 0.00 H new ATOM 0 HA LEU B 6 -6.581 -1.480 -2.564 1.00 0.00 H new ATOM 0 HB2 LEU B 6 -3.890 -1.343 -1.171 1.00 0.00 H new ATOM 0 HB3 LEU B 6 -4.121 -1.131 -2.896 1.00 0.00 H new ATOM 0 HG LEU B 6 -4.042 1.044 -2.290 1.00 0.00 H new ATOM 0 HD11 LEU B 6 -6.270 2.046 -2.054 1.00 0.00 H new ATOM 0 HD12 LEU B 6 -6.237 0.765 -3.289 1.00 0.00 H new ATOM 0 HD13 LEU B 6 -6.947 0.441 -1.690 1.00 0.00 H new ATOM 0 HD21 LEU B 6 -4.775 1.947 -0.112 1.00 0.00 H new ATOM 0 HD22 LEU B 6 -5.355 0.330 0.353 1.00 0.00 H new ATOM 0 HD23 LEU B 6 -3.619 0.608 0.077 1.00 0.00 H new ATOM 108 N CYS B 7 -6.106 -3.819 -3.295 1.00 0.00 N ATOM 109 CA CYS B 7 -5.849 -5.185 -3.733 1.00 0.00 C ATOM 110 C CYS B 7 -4.845 -5.251 -4.883 1.00 0.00 C ATOM 111 O CYS B 7 -5.120 -4.777 -5.986 1.00 0.00 O ATOM 112 CB CYS B 7 -7.158 -5.855 -4.142 1.00 0.00 C ATOM 113 SG CYS B 7 -8.263 -6.196 -2.738 1.00 0.00 S ATOM 0 H CYS B 7 -6.800 -3.318 -3.849 1.00 0.00 H new ATOM 0 HA CYS B 7 -5.408 -5.718 -2.890 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -7.677 -5.216 -4.857 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -6.934 -6.791 -4.655 1.00 0.00 H new ATOM 118 N GLY B 8 -3.678 -5.836 -4.599 1.00 0.00 N ATOM 119 CA GLY B 8 -2.625 -6.010 -5.598 1.00 0.00 C ATOM 120 C GLY B 8 -2.260 -4.748 -6.342 1.00 0.00 C ATOM 121 O GLY B 8 -1.517 -3.919 -5.826 1.00 0.00 O ATOM 0 H GLY B 8 -3.439 -6.199 -3.676 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -1.734 -6.398 -5.105 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -2.945 -6.763 -6.318 1.00 0.00 H new ATOM 125 N LEU B 9 -2.784 -4.614 -7.558 1.00 0.00 N ATOM 126 CA LEU B 9 -2.510 -3.458 -8.407 1.00 0.00 C ATOM 127 C LEU B 9 -2.725 -2.156 -7.652 1.00 0.00 C ATOM 128 O LEU B 9 -1.873 -1.272 -7.676 1.00 0.00 O ATOM 129 CB LEU B 9 -3.402 -3.490 -9.651 1.00 0.00 C ATOM 130 CG LEU B 9 -3.215 -4.710 -10.557 1.00 0.00 C ATOM 131 CD1 LEU B 9 -4.248 -4.707 -11.673 1.00 0.00 C ATOM 132 CD2 LEU B 9 -1.807 -4.736 -11.136 1.00 0.00 C ATOM 0 H LEU B 9 -3.408 -5.301 -7.981 1.00 0.00 H new ATOM 0 HA LEU B 9 -1.465 -3.508 -8.711 1.00 0.00 H new ATOM 0 HB2 LEU B 9 -4.444 -3.450 -9.332 1.00 0.00 H new ATOM 0 HB3 LEU B 9 -3.213 -2.590 -10.237 1.00 0.00 H new ATOM 0 HG LEU B 9 -3.357 -5.609 -9.957 1.00 0.00 H new ATOM 0 HD11 LEU B 9 -4.101 -5.581 -12.308 1.00 0.00 H new ATOM 0 HD12 LEU B 9 -5.249 -4.736 -11.242 1.00 0.00 H new ATOM 0 HD13 LEU B 9 -4.136 -3.802 -12.270 1.00 0.00 H new ATOM 0 HD21 LEU B 9 -1.693 -5.610 -11.777 1.00 0.00 H new ATOM 0 HD22 LEU B 9 -1.638 -3.832 -11.721 1.00 0.00 H new ATOM 0 HD23 LEU B 9 -1.081 -4.784 -10.325 1.00 0.00 H new ATOM 144 N GLU B 10 -3.848 -2.061 -6.957 1.00 0.00 N ATOM 145 CA GLU B 10 -4.178 -0.866 -6.194 1.00 0.00 C ATOM 146 C GLU B 10 -3.151 -0.622 -5.096 1.00 0.00 C ATOM 147 O GLU B 10 -2.769 0.519 -4.832 1.00 0.00 O ATOM 148 CB GLU B 10 -5.583 -0.994 -5.610 1.00 0.00 C ATOM 149 CG GLU B 10 -6.650 -1.173 -6.678 1.00 0.00 C ATOM 150 CD GLU B 10 -6.543 -0.130 -7.773 1.00 0.00 C ATOM 151 OE1 GLU B 10 -5.665 -0.267 -8.654 1.00 0.00 O ATOM 152 OE2 GLU B 10 -7.312 0.847 -7.742 1.00 0.00 O ATOM 0 H GLU B 10 -4.549 -2.800 -6.905 1.00 0.00 H new ATOM 0 HA GLU B 10 -4.156 -0.006 -6.863 1.00 0.00 H new ATOM 0 HB2 GLU B 10 -5.612 -1.844 -4.928 1.00 0.00 H new ATOM 0 HB3 GLU B 10 -5.810 -0.105 -5.022 1.00 0.00 H new ATOM 0 HG2 GLU B 10 -6.561 -2.167 -7.115 1.00 0.00 H new ATOM 0 HG3 GLU B 10 -7.636 -1.114 -6.218 1.00 0.00 H new ATOM 159 N TYR B 11 -2.695 -1.699 -4.471 1.00 0.00 N ATOM 160 CA TYR B 11 -1.692 -1.605 -3.421 1.00 0.00 C ATOM 161 C TYR B 11 -0.397 -1.087 -4.024 1.00 0.00 C ATOM 162 O TYR B 11 0.195 -0.126 -3.538 1.00 0.00 O ATOM 163 CB TYR B 11 -1.467 -2.980 -2.777 1.00 0.00 C ATOM 164 CG TYR B 11 -0.560 -2.958 -1.565 1.00 0.00 C ATOM 165 CD1 TYR B 11 0.822 -3.008 -1.699 1.00 0.00 C ATOM 166 CD2 TYR B 11 -1.089 -2.889 -0.286 1.00 0.00 C ATOM 167 CE1 TYR B 11 1.648 -2.989 -0.592 1.00 0.00 C ATOM 168 CE2 TYR B 11 -0.269 -2.867 0.825 1.00 0.00 C ATOM 169 CZ TYR B 11 1.097 -2.917 0.667 1.00 0.00 C ATOM 170 OH TYR B 11 1.913 -2.884 1.773 1.00 0.00 O ATOM 0 H TYR B 11 -3.005 -2.649 -4.674 1.00 0.00 H new ATOM 0 HA TYR B 11 -2.035 -0.919 -2.647 1.00 0.00 H new ATOM 0 HB2 TYR B 11 -2.432 -3.395 -2.487 1.00 0.00 H new ATOM 0 HB3 TYR B 11 -1.042 -3.652 -3.522 1.00 0.00 H new ATOM 0 HD1 TYR B 11 1.258 -3.063 -2.686 1.00 0.00 H new ATOM 0 HD2 TYR B 11 -2.160 -2.852 -0.156 1.00 0.00 H new ATOM 0 HE1 TYR B 11 2.720 -3.030 -0.714 1.00 0.00 H new ATOM 0 HE2 TYR B 11 -0.698 -2.811 1.814 1.00 0.00 H new ATOM 0 HH TYR B 11 1.364 -2.832 2.583 1.00 0.00 H new ATOM 180 N ILE B 12 -0.001 -1.723 -5.116 1.00 0.00 N ATOM 181 CA ILE B 12 1.209 -1.373 -5.837 1.00 0.00 C ATOM 182 C ILE B 12 1.187 0.092 -6.277 1.00 0.00 C ATOM 183 O ILE B 12 2.146 0.827 -6.051 1.00 0.00 O ATOM 184 CB ILE B 12 1.376 -2.285 -7.071 1.00 0.00 C ATOM 185 CG1 ILE B 12 1.549 -3.740 -6.638 1.00 0.00 C ATOM 186 CG2 ILE B 12 2.556 -1.846 -7.924 1.00 0.00 C ATOM 187 CD1 ILE B 12 1.197 -4.730 -7.726 1.00 0.00 C ATOM 0 H ILE B 12 -0.515 -2.502 -5.528 1.00 0.00 H new ATOM 0 HA ILE B 12 2.054 -1.516 -5.163 1.00 0.00 H new ATOM 0 HB ILE B 12 0.472 -2.201 -7.675 1.00 0.00 H new ATOM 0 HG12 ILE B 12 2.582 -3.900 -6.330 1.00 0.00 H new ATOM 0 HG13 ILE B 12 0.923 -3.930 -5.766 1.00 0.00 H new ATOM 0 HG21 ILE B 12 2.648 -2.507 -8.786 1.00 0.00 H new ATOM 0 HG22 ILE B 12 2.397 -0.824 -8.267 1.00 0.00 H new ATOM 0 HG23 ILE B 12 3.470 -1.892 -7.332 1.00 0.00 H new ATOM 0 HD11 ILE B 12 1.341 -5.745 -7.355 1.00 0.00 H new ATOM 0 HD12 ILE B 12 0.156 -4.595 -8.018 1.00 0.00 H new ATOM 0 HD13 ILE B 12 1.840 -4.565 -8.590 1.00 0.00 H new ATOM 199 N ARG B 13 0.076 0.510 -6.882 1.00 0.00 N ATOM 200 CA ARG B 13 -0.075 1.883 -7.364 1.00 0.00 C ATOM 201 C ARG B 13 0.055 2.893 -6.226 1.00 0.00 C ATOM 202 O ARG B 13 0.712 3.923 -6.374 1.00 0.00 O ATOM 203 CB ARG B 13 -1.423 2.066 -8.068 1.00 0.00 C ATOM 204 CG ARG B 13 -1.586 1.207 -9.314 1.00 0.00 C ATOM 205 CD ARG B 13 -2.739 1.683 -10.188 1.00 0.00 C ATOM 206 NE ARG B 13 -4.013 1.739 -9.466 1.00 0.00 N ATOM 207 CZ ARG B 13 -4.654 2.872 -9.166 1.00 0.00 C ATOM 208 NH1 ARG B 13 -4.110 4.049 -9.466 1.00 0.00 N ATOM 209 NH2 ARG B 13 -5.835 2.831 -8.565 1.00 0.00 N ATOM 0 H ARG B 13 -0.736 -0.084 -7.051 1.00 0.00 H new ATOM 0 HA ARG B 13 0.728 2.066 -8.078 1.00 0.00 H new ATOM 0 HB2 ARG B 13 -2.224 1.829 -7.367 1.00 0.00 H new ATOM 0 HB3 ARG B 13 -1.540 3.114 -8.343 1.00 0.00 H new ATOM 0 HG2 ARG B 13 -0.662 1.226 -9.891 1.00 0.00 H new ATOM 0 HG3 ARG B 13 -1.757 0.171 -9.021 1.00 0.00 H new ATOM 0 HD2 ARG B 13 -2.506 2.672 -10.582 1.00 0.00 H new ATOM 0 HD3 ARG B 13 -2.840 1.015 -11.043 1.00 0.00 H new ATOM 0 HE ARG B 13 -4.437 0.858 -9.174 1.00 0.00 H new ATOM 0 HH11 ARG B 13 -3.201 4.088 -9.927 1.00 0.00 H new ATOM 0 HH12 ARG B 13 -4.602 4.912 -9.235 1.00 0.00 H new ATOM 0 HH21 ARG B 13 -6.257 1.932 -8.330 1.00 0.00 H new ATOM 0 HH22 ARG B 13 -6.322 3.698 -8.337 1.00 0.00 H new ATOM 223 N THR B 14 -0.569 2.594 -5.096 1.00 0.00 N ATOM 224 CA THR B 14 -0.516 3.481 -3.944 1.00 0.00 C ATOM 225 C THR B 14 0.898 3.534 -3.361 1.00 0.00 C ATOM 226 O THR B 14 1.387 4.601 -2.981 1.00 0.00 O ATOM 227 CB THR B 14 -1.514 3.032 -2.857 1.00 0.00 C ATOM 228 OG1 THR B 14 -2.804 2.817 -3.446 1.00 0.00 O ATOM 229 CG2 THR B 14 -1.628 4.074 -1.753 1.00 0.00 C ATOM 0 H THR B 14 -1.117 1.746 -4.953 1.00 0.00 H new ATOM 0 HA THR B 14 -0.793 4.479 -4.283 1.00 0.00 H new ATOM 0 HB THR B 14 -1.146 2.104 -2.419 1.00 0.00 H new ATOM 0 HG1 THR B 14 -2.796 1.980 -3.955 1.00 0.00 H new ATOM 0 HG21 THR B 14 -2.338 3.731 -1.001 1.00 0.00 H new ATOM 0 HG22 THR B 14 -0.652 4.222 -1.290 1.00 0.00 H new ATOM 0 HG23 THR B 14 -1.975 5.016 -2.177 1.00 0.00 H new ATOM 237 N VAL B 15 1.557 2.382 -3.319 1.00 0.00 N ATOM 238 CA VAL B 15 2.908 2.289 -2.783 1.00 0.00 C ATOM 239 C VAL B 15 3.904 3.057 -3.647 1.00 0.00 C ATOM 240 O VAL B 15 4.594 3.953 -3.155 1.00 0.00 O ATOM 241 CB VAL B 15 3.358 0.817 -2.660 1.00 0.00 C ATOM 242 CG1 VAL B 15 4.850 0.716 -2.377 1.00 0.00 C ATOM 243 CG2 VAL B 15 2.569 0.118 -1.568 1.00 0.00 C ATOM 0 H VAL B 15 1.175 1.497 -3.651 1.00 0.00 H new ATOM 0 HA VAL B 15 2.889 2.738 -1.790 1.00 0.00 H new ATOM 0 HB VAL B 15 3.163 0.325 -3.613 1.00 0.00 H new ATOM 0 HG11 VAL B 15 5.135 -0.333 -2.296 1.00 0.00 H new ATOM 0 HG12 VAL B 15 5.407 1.182 -3.190 1.00 0.00 H new ATOM 0 HG13 VAL B 15 5.078 1.227 -1.442 1.00 0.00 H new ATOM 0 HG21 VAL B 15 2.895 -0.919 -1.491 1.00 0.00 H new ATOM 0 HG22 VAL B 15 2.738 0.623 -0.617 1.00 0.00 H new ATOM 0 HG23 VAL B 15 1.507 0.147 -1.811 1.00 0.00 H new ATOM 253 N ILE B 16 3.955 2.731 -4.938 1.00 0.00 N ATOM 254 CA ILE B 16 4.888 3.386 -5.852 1.00 0.00 C ATOM 255 C ILE B 16 4.682 4.897 -5.870 1.00 0.00 C ATOM 256 O ILE B 16 5.633 5.652 -6.053 1.00 0.00 O ATOM 257 CB ILE B 16 4.795 2.828 -7.293 1.00 0.00 C ATOM 258 CG1 ILE B 16 3.390 3.028 -7.872 1.00 0.00 C ATOM 259 CG2 ILE B 16 5.182 1.355 -7.311 1.00 0.00 C ATOM 260 CD1 ILE B 16 3.234 2.520 -9.290 1.00 0.00 C ATOM 0 H ILE B 16 3.365 2.021 -5.372 1.00 0.00 H new ATOM 0 HA ILE B 16 5.886 3.168 -5.472 1.00 0.00 H new ATOM 0 HB ILE B 16 5.494 3.380 -7.921 1.00 0.00 H new ATOM 0 HG12 ILE B 16 2.668 2.520 -7.233 1.00 0.00 H new ATOM 0 HG13 ILE B 16 3.145 4.090 -7.848 1.00 0.00 H new ATOM 0 HG21 ILE B 16 5.113 0.973 -8.330 1.00 0.00 H new ATOM 0 HG22 ILE B 16 6.204 1.243 -6.950 1.00 0.00 H new ATOM 0 HG23 ILE B 16 4.506 0.793 -6.666 1.00 0.00 H new ATOM 0 HD11 ILE B 16 2.213 2.697 -9.630 1.00 0.00 H new ATOM 0 HD12 ILE B 16 3.930 3.046 -9.943 1.00 0.00 H new ATOM 0 HD13 ILE B 16 3.446 1.451 -9.319 1.00 0.00 H new ATOM 272 N TYR B 17 3.444 5.334 -5.659 1.00 0.00 N ATOM 273 CA TYR B 17 3.134 6.755 -5.637 1.00 0.00 C ATOM 274 C TYR B 17 3.867 7.435 -4.482 1.00 0.00 C ATOM 275 O TYR B 17 4.524 8.460 -4.666 1.00 0.00 O ATOM 276 CB TYR B 17 1.624 6.973 -5.505 1.00 0.00 C ATOM 277 CG TYR B 17 1.194 8.408 -5.717 1.00 0.00 C ATOM 278 CD1 TYR B 17 1.056 8.928 -6.998 1.00 0.00 C ATOM 279 CD2 TYR B 17 0.926 9.241 -4.638 1.00 0.00 C ATOM 280 CE1 TYR B 17 0.663 10.238 -7.197 1.00 0.00 C ATOM 281 CE2 TYR B 17 0.533 10.552 -4.830 1.00 0.00 C ATOM 282 CZ TYR B 17 0.403 11.045 -6.111 1.00 0.00 C ATOM 283 OH TYR B 17 0.013 12.350 -6.306 1.00 0.00 O ATOM 0 H TYR B 17 2.642 4.724 -5.501 1.00 0.00 H new ATOM 0 HA TYR B 17 3.467 7.197 -6.576 1.00 0.00 H new ATOM 0 HB2 TYR B 17 1.110 6.339 -6.227 1.00 0.00 H new ATOM 0 HB3 TYR B 17 1.305 6.650 -4.514 1.00 0.00 H new ATOM 0 HD1 TYR B 17 1.259 8.299 -7.852 1.00 0.00 H new ATOM 0 HD2 TYR B 17 1.026 8.858 -3.633 1.00 0.00 H new ATOM 0 HE1 TYR B 17 0.560 10.627 -8.199 1.00 0.00 H new ATOM 0 HE2 TYR B 17 0.329 11.187 -3.981 1.00 0.00 H new ATOM 0 HH TYR B 17 -0.132 12.781 -5.438 1.00 0.00 H new ATOM 293 N ILE B 18 3.770 6.842 -3.298 1.00 0.00 N ATOM 294 CA ILE B 18 4.420 7.383 -2.109 1.00 0.00 C ATOM 295 C ILE B 18 5.937 7.296 -2.233 1.00 0.00 C ATOM 296 O ILE B 18 6.648 8.286 -2.043 1.00 0.00 O ATOM 297 CB ILE B 18 3.995 6.627 -0.831 1.00 0.00 C ATOM 298 CG1 ILE B 18 2.477 6.657 -0.658 1.00 0.00 C ATOM 299 CG2 ILE B 18 4.680 7.220 0.394 1.00 0.00 C ATOM 300 CD1 ILE B 18 1.989 5.798 0.489 1.00 0.00 C ATOM 0 H ILE B 18 3.245 5.983 -3.135 1.00 0.00 H new ATOM 0 HA ILE B 18 4.108 8.425 -2.031 1.00 0.00 H new ATOM 0 HB ILE B 18 4.306 5.587 -0.935 1.00 0.00 H new ATOM 0 HG12 ILE B 18 2.157 7.686 -0.494 1.00 0.00 H new ATOM 0 HG13 ILE B 18 2.006 6.320 -1.581 1.00 0.00 H new ATOM 0 HG21 ILE B 18 4.368 6.675 1.285 1.00 0.00 H new ATOM 0 HG22 ILE B 18 5.761 7.141 0.280 1.00 0.00 H new ATOM 0 HG23 ILE B 18 4.401 8.269 0.495 1.00 0.00 H new ATOM 0 HD11 ILE B 18 0.903 5.864 0.557 1.00 0.00 H new ATOM 0 HD12 ILE B 18 2.279 4.762 0.317 1.00 0.00 H new ATOM 0 HD13 ILE B 18 2.433 6.149 1.421 1.00 0.00 H new ATOM 312 N CYS B 19 6.418 6.111 -2.582 1.00 0.00 N ATOM 313 CA CYS B 19 7.849 5.857 -2.712 1.00 0.00 C ATOM 314 C CYS B 19 8.498 6.717 -3.798 1.00 0.00 C ATOM 315 O CYS B 19 9.720 6.878 -3.819 1.00 0.00 O ATOM 316 CB CYS B 19 8.085 4.372 -2.990 1.00 0.00 C ATOM 317 SG CYS B 19 7.186 3.269 -1.851 1.00 0.00 S ATOM 0 H CYS B 19 5.832 5.301 -2.783 1.00 0.00 H new ATOM 0 HA CYS B 19 8.321 6.133 -1.769 1.00 0.00 H new ATOM 0 HB2 CYS B 19 7.783 4.149 -4.013 1.00 0.00 H new ATOM 0 HB3 CYS B 19 9.152 4.162 -2.920 1.00 0.00 H new ATOM 322 N ALA B 20 7.694 7.262 -4.703 1.00 0.00 N ATOM 323 CA ALA B 20 8.219 8.109 -5.763 1.00 0.00 C ATOM 324 C ALA B 20 8.127 9.582 -5.383 1.00 0.00 C ATOM 325 O ALA B 20 9.125 10.294 -5.410 1.00 0.00 O ATOM 326 CB ALA B 20 7.492 7.859 -7.074 1.00 0.00 C ATOM 0 H ALA B 20 6.682 7.133 -4.723 1.00 0.00 H new ATOM 0 HA ALA B 20 9.270 7.852 -5.898 1.00 0.00 H new ATOM 0 HB1 ALA B 20 7.905 8.506 -7.848 1.00 0.00 H new ATOM 0 HB2 ALA B 20 7.618 6.817 -7.367 1.00 0.00 H new ATOM 0 HB3 ALA B 20 6.431 8.075 -6.949 1.00 0.00 H new ATOM 332 N SER B 21 6.933 10.024 -5.001 1.00 0.00 N ATOM 333 CA SER B 21 6.706 11.422 -4.632 1.00 0.00 C ATOM 334 C SER B 21 7.668 11.891 -3.539 1.00 0.00 C ATOM 335 O SER B 21 8.130 13.032 -3.560 1.00 0.00 O ATOM 336 CB SER B 21 5.260 11.613 -4.175 1.00 0.00 C ATOM 337 OG SER B 21 4.353 11.096 -5.135 1.00 0.00 O ATOM 0 H SER B 21 6.103 9.434 -4.938 1.00 0.00 H new ATOM 0 HA SER B 21 6.894 12.030 -5.517 1.00 0.00 H new ATOM 0 HB2 SER B 21 5.108 11.113 -3.219 1.00 0.00 H new ATOM 0 HB3 SER B 21 5.062 12.673 -4.015 1.00 0.00 H new ATOM 0 HG SER B 21 4.166 10.155 -4.935 1.00 0.00 H new ATOM 343 N SER B 22 7.992 11.001 -2.608 1.00 0.00 N ATOM 344 CA SER B 22 8.890 11.335 -1.508 1.00 0.00 C ATOM 345 C SER B 22 10.351 11.418 -1.964 1.00 0.00 C ATOM 346 O SER B 22 11.229 11.779 -1.183 1.00 0.00 O ATOM 347 CB SER B 22 8.746 10.301 -0.391 1.00 0.00 C ATOM 348 OG SER B 22 7.378 10.035 -0.123 1.00 0.00 O ATOM 0 H SER B 22 7.646 10.042 -2.593 1.00 0.00 H new ATOM 0 HA SER B 22 8.608 12.320 -1.136 1.00 0.00 H new ATOM 0 HB2 SER B 22 9.251 9.378 -0.676 1.00 0.00 H new ATOM 0 HB3 SER B 22 9.234 10.665 0.513 1.00 0.00 H new ATOM 0 HG SER B 22 7.032 9.401 -0.786 1.00 0.00 H new ATOM 354 N ARG B 23 10.613 11.085 -3.223 1.00 0.00 N ATOM 355 CA ARG B 23 11.972 11.137 -3.750 1.00 0.00 C ATOM 356 C ARG B 23 12.084 12.183 -4.856 1.00 0.00 C ATOM 357 O ARG B 23 13.181 12.523 -5.291 1.00 0.00 O ATOM 358 CB ARG B 23 12.409 9.757 -4.262 1.00 0.00 C ATOM 359 CG ARG B 23 12.081 9.490 -5.724 1.00 0.00 C ATOM 360 CD ARG B 23 12.564 8.116 -6.158 1.00 0.00 C ATOM 361 NE ARG B 23 12.043 7.053 -5.295 1.00 0.00 N ATOM 362 CZ ARG B 23 12.635 5.872 -5.118 1.00 0.00 C ATOM 363 NH1 ARG B 23 13.768 5.587 -5.754 1.00 0.00 N ATOM 364 NH2 ARG B 23 12.089 4.977 -4.301 1.00 0.00 N ATOM 0 H ARG B 23 9.908 10.778 -3.894 1.00 0.00 H new ATOM 0 HA ARG B 23 12.640 11.427 -2.939 1.00 0.00 H new ATOM 0 HB2 ARG B 23 13.485 9.656 -4.120 1.00 0.00 H new ATOM 0 HB3 ARG B 23 11.933 8.990 -3.651 1.00 0.00 H new ATOM 0 HG2 ARG B 23 11.004 9.564 -5.876 1.00 0.00 H new ATOM 0 HG3 ARG B 23 12.544 10.254 -6.348 1.00 0.00 H new ATOM 0 HD2 ARG B 23 12.255 7.932 -7.187 1.00 0.00 H new ATOM 0 HD3 ARG B 23 13.654 8.093 -6.143 1.00 0.00 H new ATOM 0 HE ARG B 23 11.170 7.228 -4.797 1.00 0.00 H new ATOM 0 HH11 ARG B 23 14.188 6.274 -6.381 1.00 0.00 H new ATOM 0 HH12 ARG B 23 14.217 4.682 -5.615 1.00 0.00 H new ATOM 0 HH21 ARG B 23 11.221 5.195 -3.813 1.00 0.00 H new ATOM 0 HH22 ARG B 23 12.538 4.072 -4.162 1.00 0.00 H new ATOM 378 N TRP B 24 10.941 12.681 -5.310 1.00 0.00 N ATOM 379 CA TRP B 24 10.917 13.691 -6.359 1.00 0.00 C ATOM 380 C TRP B 24 10.718 15.077 -5.756 1.00 0.00 C ATOM 381 O TRP B 24 11.336 16.048 -6.186 1.00 0.00 O ATOM 382 CB TRP B 24 9.807 13.402 -7.377 1.00 0.00 C ATOM 383 CG TRP B 24 9.959 12.095 -8.104 1.00 0.00 C ATOM 384 CD1 TRP B 24 8.987 11.157 -8.299 1.00 0.00 C ATOM 385 CD2 TRP B 24 11.141 11.580 -8.735 1.00 0.00 C ATOM 386 NE1 TRP B 24 9.489 10.093 -9.007 1.00 0.00 N ATOM 387 CE2 TRP B 24 10.807 10.329 -9.288 1.00 0.00 C ATOM 388 CE3 TRP B 24 12.447 12.052 -8.887 1.00 0.00 C ATOM 389 CZ2 TRP B 24 11.730 9.548 -9.979 1.00 0.00 C ATOM 390 CZ3 TRP B 24 13.362 11.276 -9.573 1.00 0.00 C ATOM 391 CH2 TRP B 24 13.000 10.036 -10.112 1.00 0.00 C ATOM 0 H TRP B 24 10.021 12.403 -4.969 1.00 0.00 H new ATOM 0 HA TRP B 24 11.876 13.660 -6.876 1.00 0.00 H new ATOM 0 HB2 TRP B 24 8.847 13.408 -6.861 1.00 0.00 H new ATOM 0 HB3 TRP B 24 9.781 14.210 -8.108 1.00 0.00 H new ATOM 0 HD1 TRP B 24 7.969 11.240 -7.947 1.00 0.00 H new ATOM 0 HE1 TRP B 24 8.964 9.262 -9.279 1.00 0.00 H new ATOM 0 HE3 TRP B 24 12.737 13.007 -8.475 1.00 0.00 H new ATOM 0 HZ2 TRP B 24 11.452 8.591 -10.395 1.00 0.00 H new ATOM 0 HZ3 TRP B 24 14.374 11.633 -9.695 1.00 0.00 H new ATOM 0 HH2 TRP B 24 13.738 9.454 -10.643 1.00 0.00 H new ATOM 420 N ASP A 2 -0.615 -12.275 2.692 1.00 0.00 N ATOM 421 CA ASP A 2 0.421 -11.535 1.985 1.00 0.00 C ATOM 422 C ASP A 2 0.284 -10.043 2.290 1.00 0.00 C ATOM 423 O ASP A 2 -0.786 -9.597 2.687 1.00 0.00 O ATOM 424 CB ASP A 2 0.331 -11.820 0.479 1.00 0.00 C ATOM 425 CG ASP A 2 0.871 -10.694 -0.375 1.00 0.00 C ATOM 426 OD1 ASP A 2 2.095 -10.466 -0.360 1.00 0.00 O ATOM 427 OD2 ASP A 2 0.060 -10.018 -1.043 1.00 0.00 O ATOM 0 HA ASP A 2 1.405 -11.858 2.324 1.00 0.00 H new ATOM 0 HB2 ASP A 2 0.882 -12.733 0.255 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -0.710 -12.002 0.212 1.00 0.00 H new ATOM 432 N LEU A 3 1.358 -9.280 2.111 1.00 0.00 N ATOM 433 CA LEU A 3 1.340 -7.845 2.397 1.00 0.00 C ATOM 434 C LEU A 3 0.270 -7.124 1.574 1.00 0.00 C ATOM 435 O LEU A 3 -0.490 -6.311 2.103 1.00 0.00 O ATOM 436 CB LEU A 3 2.717 -7.229 2.130 1.00 0.00 C ATOM 437 CG LEU A 3 2.855 -5.752 2.509 1.00 0.00 C ATOM 438 CD1 LEU A 3 2.585 -5.544 3.993 1.00 0.00 C ATOM 439 CD2 LEU A 3 4.236 -5.231 2.147 1.00 0.00 C ATOM 0 H LEU A 3 2.253 -9.629 1.769 1.00 0.00 H new ATOM 0 HA LEU A 3 1.094 -7.720 3.451 1.00 0.00 H new ATOM 0 HB2 LEU A 3 3.465 -7.800 2.679 1.00 0.00 H new ATOM 0 HB3 LEU A 3 2.947 -7.339 1.070 1.00 0.00 H new ATOM 0 HG LEU A 3 2.112 -5.190 1.943 1.00 0.00 H new ATOM 0 HD11 LEU A 3 2.689 -4.487 4.237 1.00 0.00 H new ATOM 0 HD12 LEU A 3 1.573 -5.873 4.228 1.00 0.00 H new ATOM 0 HD13 LEU A 3 3.300 -6.124 4.578 1.00 0.00 H new ATOM 0 HD21 LEU A 3 4.313 -4.180 2.425 1.00 0.00 H new ATOM 0 HD22 LEU A 3 4.993 -5.804 2.683 1.00 0.00 H new ATOM 0 HD23 LEU A 3 4.394 -5.335 1.074 1.00 0.00 H new ATOM 451 N GLN A 4 0.208 -7.432 0.287 1.00 0.00 N ATOM 452 CA GLN A 4 -0.775 -6.819 -0.598 1.00 0.00 C ATOM 453 C GLN A 4 -2.148 -7.419 -0.334 1.00 0.00 C ATOM 454 O GLN A 4 -3.154 -6.714 -0.270 1.00 0.00 O ATOM 455 CB GLN A 4 -0.400 -7.040 -2.071 1.00 0.00 C ATOM 456 CG GLN A 4 0.810 -6.245 -2.542 1.00 0.00 C ATOM 457 CD GLN A 4 2.132 -6.788 -2.027 1.00 0.00 C ATOM 458 OE1 GLN A 4 2.217 -8.097 -1.851 1.00 0.00 O flip ATOM 459 NE2 GLN A 4 3.072 -6.032 -1.794 1.00 0.00 N flip ATOM 0 H GLN A 4 0.826 -8.103 -0.169 1.00 0.00 H new ATOM 0 HA GLN A 4 -0.793 -5.748 -0.399 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -0.205 -8.101 -2.228 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -1.255 -6.778 -2.694 1.00 0.00 H new ATOM 0 HG2 GLN A 4 0.829 -6.239 -3.632 1.00 0.00 H new ATOM 0 HG3 GLN A 4 0.702 -5.209 -2.220 1.00 0.00 H new ATOM 0 HE21 GLN A 4 2.968 -5.028 -1.942 1.00 0.00 H new ATOM 0 HE22 GLN A 4 3.956 -6.408 -1.452 1.00 0.00 H new ATOM 468 N THR A 5 -2.162 -8.730 -0.170 1.00 0.00 N ATOM 469 CA THR A 5 -3.380 -9.483 0.078 1.00 0.00 C ATOM 470 C THR A 5 -4.081 -9.057 1.375 1.00 0.00 C ATOM 471 O THR A 5 -5.273 -8.742 1.369 1.00 0.00 O ATOM 472 CB THR A 5 -3.061 -10.991 0.129 1.00 0.00 C ATOM 473 OG1 THR A 5 -2.396 -11.380 -1.082 1.00 0.00 O ATOM 474 CG2 THR A 5 -4.326 -11.818 0.305 1.00 0.00 C ATOM 0 H THR A 5 -1.322 -9.307 -0.205 1.00 0.00 H new ATOM 0 HA THR A 5 -4.064 -9.271 -0.744 1.00 0.00 H new ATOM 0 HB THR A 5 -2.413 -11.175 0.986 1.00 0.00 H new ATOM 0 HG1 THR A 5 -1.546 -10.899 -1.157 1.00 0.00 H new ATOM 0 HG21 THR A 5 -4.067 -12.876 0.337 1.00 0.00 H new ATOM 0 HG22 THR A 5 -4.818 -11.536 1.236 1.00 0.00 H new ATOM 0 HG23 THR A 5 -5.000 -11.635 -0.532 1.00 0.00 H new ATOM 482 N LEU A 6 -3.331 -9.010 2.474 1.00 0.00 N ATOM 483 CA LEU A 6 -3.887 -8.648 3.776 1.00 0.00 C ATOM 484 C LEU A 6 -4.419 -7.220 3.788 1.00 0.00 C ATOM 485 O LEU A 6 -5.197 -6.856 4.666 1.00 0.00 O ATOM 486 CB LEU A 6 -2.845 -8.828 4.883 1.00 0.00 C ATOM 487 CG LEU A 6 -3.373 -8.689 6.312 1.00 0.00 C ATOM 488 CD1 LEU A 6 -4.177 -9.916 6.711 1.00 0.00 C ATOM 489 CD2 LEU A 6 -2.224 -8.463 7.283 1.00 0.00 C ATOM 0 H LEU A 6 -2.333 -9.219 2.488 1.00 0.00 H new ATOM 0 HA LEU A 6 -4.724 -9.320 3.964 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -2.393 -9.814 4.776 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -2.052 -8.095 4.734 1.00 0.00 H new ATOM 0 HG LEU A 6 -4.034 -7.823 6.351 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -4.543 -9.796 7.731 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -5.023 -10.033 6.034 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -3.543 -10.801 6.655 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -2.617 -8.366 8.295 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -1.539 -9.309 7.239 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -1.692 -7.551 7.011 1.00 0.00 H new ATOM 501 N CYS A 7 -4.012 -6.408 2.819 1.00 0.00 N ATOM 502 CA CYS A 7 -4.495 -5.036 2.748 1.00 0.00 C ATOM 503 C CYS A 7 -5.987 -5.034 2.414 1.00 0.00 C ATOM 504 O CYS A 7 -6.700 -4.072 2.686 1.00 0.00 O ATOM 505 CB CYS A 7 -3.712 -4.217 1.717 1.00 0.00 C ATOM 506 SG CYS A 7 -4.333 -2.513 1.514 1.00 0.00 S ATOM 0 H CYS A 7 -3.358 -6.671 2.082 1.00 0.00 H new ATOM 0 HA CYS A 7 -4.342 -4.567 3.720 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -2.664 -4.180 2.015 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -3.752 -4.727 0.754 1.00 0.00 H new ATOM 511 N CYS A 8 -6.457 -6.128 1.834 1.00 0.00 N ATOM 512 CA CYS A 8 -7.863 -6.259 1.497 1.00 0.00 C ATOM 513 C CYS A 8 -8.592 -7.000 2.616 1.00 0.00 C ATOM 514 O CYS A 8 -9.752 -6.716 2.910 1.00 0.00 O ATOM 515 CB CYS A 8 -8.030 -7.009 0.173 1.00 0.00 C ATOM 516 SG CYS A 8 -6.981 -6.383 -1.174 1.00 0.00 S ATOM 0 H CYS A 8 -5.885 -6.936 1.588 1.00 0.00 H new ATOM 0 HA CYS A 8 -8.293 -5.264 1.385 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -7.805 -8.063 0.334 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -9.073 -6.950 -0.136 1.00 0.00 H new ATOM 521 N THR A 9 -7.892 -7.944 3.241 1.00 0.00 N ATOM 522 CA THR A 9 -8.446 -8.741 4.330 1.00 0.00 C ATOM 523 C THR A 9 -8.572 -7.927 5.617 1.00 0.00 C ATOM 524 O THR A 9 -9.663 -7.781 6.170 1.00 0.00 O ATOM 525 CB THR A 9 -7.548 -9.959 4.605 1.00 0.00 C ATOM 526 OG1 THR A 9 -6.642 -10.144 3.511 1.00 0.00 O ATOM 527 CG2 THR A 9 -8.372 -11.218 4.803 1.00 0.00 C ATOM 0 H THR A 9 -6.927 -8.177 3.007 1.00 0.00 H new ATOM 0 HA THR A 9 -9.440 -9.065 4.020 1.00 0.00 H new ATOM 0 HB THR A 9 -6.990 -9.771 5.522 1.00 0.00 H new ATOM 0 HG1 THR A 9 -5.997 -10.847 3.736 1.00 0.00 H new ATOM 0 HG21 THR A 9 -7.708 -12.061 4.995 1.00 0.00 H new ATOM 0 HG22 THR A 9 -9.043 -11.084 5.651 1.00 0.00 H new ATOM 0 HG23 THR A 9 -8.957 -11.415 3.905 1.00 0.00 H new ATOM 535 N ASP A 10 -7.446 -7.400 6.079 1.00 0.00 N ATOM 536 CA ASP A 10 -7.397 -6.604 7.303 1.00 0.00 C ATOM 537 C ASP A 10 -7.341 -5.121 6.964 1.00 0.00 C ATOM 538 O ASP A 10 -8.049 -4.304 7.546 1.00 0.00 O ATOM 539 CB ASP A 10 -6.162 -6.994 8.123 1.00 0.00 C ATOM 540 CG ASP A 10 -6.002 -6.170 9.390 1.00 0.00 C ATOM 541 OD1 ASP A 10 -6.991 -5.990 10.125 1.00 0.00 O ATOM 542 OD2 ASP A 10 -4.873 -5.700 9.648 1.00 0.00 O ATOM 0 H ASP A 10 -6.542 -7.510 5.619 1.00 0.00 H new ATOM 0 HA ASP A 10 -8.296 -6.798 7.887 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -6.228 -8.049 8.389 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -5.271 -6.876 7.506 1.00 0.00 H new ATOM 547 N GLY A 11 -6.498 -4.788 6.001 1.00 0.00 N ATOM 548 CA GLY A 11 -6.345 -3.413 5.586 1.00 0.00 C ATOM 549 C GLY A 11 -4.917 -2.947 5.738 1.00 0.00 C ATOM 550 O GLY A 11 -4.200 -3.418 6.617 1.00 0.00 O ATOM 0 H GLY A 11 -5.912 -5.453 5.496 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -6.655 -3.309 4.546 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -7.002 -2.777 6.179 1.00 0.00 H new ATOM 554 N CYS A 12 -4.486 -2.041 4.881 1.00 0.00 N ATOM 555 CA CYS A 12 -3.129 -1.529 4.957 1.00 0.00 C ATOM 556 C CYS A 12 -3.149 -0.009 5.052 1.00 0.00 C ATOM 557 O CYS A 12 -3.968 0.655 4.415 1.00 0.00 O ATOM 558 CB CYS A 12 -2.305 -1.994 3.752 1.00 0.00 C ATOM 559 SG CYS A 12 -2.833 -1.299 2.151 1.00 0.00 S ATOM 0 H CYS A 12 -5.050 -1.646 4.129 1.00 0.00 H new ATOM 0 HA CYS A 12 -2.655 -1.925 5.855 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -1.261 -1.730 3.920 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -2.354 -3.081 3.694 1.00 0.00 H new ATOM 564 N SER A 13 -2.276 0.538 5.876 1.00 0.00 N ATOM 565 CA SER A 13 -2.205 1.973 6.056 1.00 0.00 C ATOM 566 C SER A 13 -0.922 2.511 5.441 1.00 0.00 C ATOM 567 O SER A 13 -0.100 1.743 4.939 1.00 0.00 O ATOM 568 CB SER A 13 -2.277 2.322 7.547 1.00 0.00 C ATOM 569 OG SER A 13 -1.182 1.772 8.264 1.00 0.00 O ATOM 0 H SER A 13 -1.605 0.008 6.432 1.00 0.00 H new ATOM 0 HA SER A 13 -3.053 2.438 5.552 1.00 0.00 H new ATOM 0 HB2 SER A 13 -2.285 3.405 7.668 1.00 0.00 H new ATOM 0 HB3 SER A 13 -3.212 1.947 7.965 1.00 0.00 H new ATOM 0 HG SER A 13 -1.002 0.865 7.940 1.00 0.00 H new ATOM 575 N MET A 14 -0.749 3.827 5.488 1.00 0.00 N ATOM 576 CA MET A 14 0.443 4.464 4.937 1.00 0.00 C ATOM 577 C MET A 14 1.690 3.913 5.605 1.00 0.00 C ATOM 578 O MET A 14 2.755 3.825 4.995 1.00 0.00 O ATOM 579 CB MET A 14 0.376 5.975 5.140 1.00 0.00 C ATOM 580 CG MET A 14 1.247 6.760 4.173 1.00 0.00 C ATOM 581 SD MET A 14 1.097 8.542 4.395 1.00 0.00 S ATOM 582 CE MET A 14 2.294 9.132 3.200 1.00 0.00 C ATOM 0 H MET A 14 -1.419 4.475 5.902 1.00 0.00 H new ATOM 0 HA MET A 14 0.487 4.250 3.869 1.00 0.00 H new ATOM 0 HB2 MET A 14 -0.658 6.302 5.031 1.00 0.00 H new ATOM 0 HB3 MET A 14 0.679 6.209 6.160 1.00 0.00 H new ATOM 0 HG2 MET A 14 2.288 6.467 4.308 1.00 0.00 H new ATOM 0 HG3 MET A 14 0.973 6.501 3.150 1.00 0.00 H new ATOM 0 HE1 MET A 14 2.319 10.222 3.217 1.00 0.00 H new ATOM 0 HE2 MET A 14 3.281 8.743 3.451 1.00 0.00 H new ATOM 0 HE3 MET A 14 2.012 8.791 2.204 1.00 0.00 H new ATOM 592 N THR A 15 1.528 3.547 6.861 1.00 0.00 N ATOM 593 CA THR A 15 2.602 2.987 7.662 1.00 0.00 C ATOM 594 C THR A 15 3.179 1.725 7.021 1.00 0.00 C ATOM 595 O THR A 15 4.384 1.633 6.803 1.00 0.00 O ATOM 596 CB THR A 15 2.091 2.655 9.073 1.00 0.00 C ATOM 597 OG1 THR A 15 0.828 3.306 9.285 1.00 0.00 O ATOM 598 CG2 THR A 15 3.086 3.104 10.133 1.00 0.00 C ATOM 0 H THR A 15 0.642 3.630 7.359 1.00 0.00 H new ATOM 0 HA THR A 15 3.393 3.734 7.722 1.00 0.00 H new ATOM 0 HB THR A 15 1.971 1.575 9.156 1.00 0.00 H new ATOM 0 HG1 THR A 15 0.101 2.699 9.032 1.00 0.00 H new ATOM 0 HG21 THR A 15 2.700 2.857 11.122 1.00 0.00 H new ATOM 0 HG22 THR A 15 4.038 2.596 9.978 1.00 0.00 H new ATOM 0 HG23 THR A 15 3.234 4.181 10.060 1.00 0.00 H new ATOM 606 N ASP A 16 2.305 0.771 6.700 1.00 0.00 N ATOM 607 CA ASP A 16 2.717 -0.495 6.090 1.00 0.00 C ATOM 608 C ASP A 16 3.405 -0.255 4.754 1.00 0.00 C ATOM 609 O ASP A 16 4.438 -0.853 4.457 1.00 0.00 O ATOM 610 CB ASP A 16 1.511 -1.422 5.863 1.00 0.00 C ATOM 611 CG ASP A 16 0.494 -1.389 6.991 1.00 0.00 C ATOM 612 OD1 ASP A 16 -0.150 -0.333 7.186 1.00 0.00 O ATOM 613 OD2 ASP A 16 0.318 -2.417 7.668 1.00 0.00 O ATOM 0 H ASP A 16 1.300 0.852 6.853 1.00 0.00 H new ATOM 0 HA ASP A 16 3.413 -0.971 6.781 1.00 0.00 H new ATOM 0 HB2 ASP A 16 1.018 -1.140 4.933 1.00 0.00 H new ATOM 0 HB3 ASP A 16 1.868 -2.444 5.738 1.00 0.00 H new ATOM 618 N LEU A 17 2.829 0.636 3.957 1.00 0.00 N ATOM 619 CA LEU A 17 3.372 0.954 2.639 1.00 0.00 C ATOM 620 C LEU A 17 4.761 1.570 2.751 1.00 0.00 C ATOM 621 O LEU A 17 5.704 1.124 2.102 1.00 0.00 O ATOM 622 CB LEU A 17 2.450 1.920 1.893 1.00 0.00 C ATOM 623 CG LEU A 17 0.961 1.799 2.217 1.00 0.00 C ATOM 624 CD1 LEU A 17 0.194 2.916 1.549 1.00 0.00 C ATOM 625 CD2 LEU A 17 0.407 0.452 1.786 1.00 0.00 C ATOM 0 H LEU A 17 1.984 1.153 4.199 1.00 0.00 H new ATOM 0 HA LEU A 17 3.444 0.020 2.082 1.00 0.00 H new ATOM 0 HB2 LEU A 17 2.769 2.939 2.111 1.00 0.00 H new ATOM 0 HB3 LEU A 17 2.584 1.767 0.822 1.00 0.00 H new ATOM 0 HG LEU A 17 0.844 1.878 3.298 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -0.866 2.822 1.785 1.00 0.00 H new ATOM 0 HD12 LEU A 17 0.562 3.877 1.910 1.00 0.00 H new ATOM 0 HD13 LEU A 17 0.332 2.857 0.469 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.654 0.400 2.031 1.00 0.00 H new ATOM 0 HD22 LEU A 17 0.537 0.332 0.710 1.00 0.00 H new ATOM 0 HD23 LEU A 17 0.939 -0.344 2.307 1.00 0.00 H new ATOM 637 N SER A 18 4.886 2.591 3.587 1.00 0.00 N ATOM 638 CA SER A 18 6.163 3.263 3.777 1.00 0.00 C ATOM 639 C SER A 18 7.169 2.321 4.435 1.00 0.00 C ATOM 640 O SER A 18 8.376 2.481 4.278 1.00 0.00 O ATOM 641 CB SER A 18 5.977 4.519 4.629 1.00 0.00 C ATOM 642 OG SER A 18 4.863 5.275 4.181 1.00 0.00 O ATOM 0 H SER A 18 4.120 2.971 4.143 1.00 0.00 H new ATOM 0 HA SER A 18 6.550 3.556 2.801 1.00 0.00 H new ATOM 0 HB2 SER A 18 5.835 4.238 5.672 1.00 0.00 H new ATOM 0 HB3 SER A 18 6.878 5.130 4.584 1.00 0.00 H new ATOM 0 HG SER A 18 4.041 4.907 4.568 1.00 0.00 H new ATOM 648 N ALA A 19 6.658 1.329 5.161 1.00 0.00 N ATOM 649 CA ALA A 19 7.507 0.356 5.831 1.00 0.00 C ATOM 650 C ALA A 19 8.212 -0.532 4.817 1.00 0.00 C ATOM 651 O ALA A 19 9.338 -0.972 5.047 1.00 0.00 O ATOM 652 CB ALA A 19 6.697 -0.490 6.802 1.00 0.00 C ATOM 0 H ALA A 19 5.658 1.181 5.298 1.00 0.00 H new ATOM 0 HA ALA A 19 8.262 0.901 6.397 1.00 0.00 H new ATOM 0 HB1 ALA A 19 7.353 -1.210 7.291 1.00 0.00 H new ATOM 0 HB2 ALA A 19 6.241 0.155 7.553 1.00 0.00 H new ATOM 0 HB3 ALA A 19 5.916 -1.021 6.258 1.00 0.00 H new ATOM 658 N LEU A 20 7.560 -0.787 3.684 1.00 0.00 N ATOM 659 CA LEU A 20 8.168 -1.622 2.654 1.00 0.00 C ATOM 660 C LEU A 20 9.106 -0.777 1.796 1.00 0.00 C ATOM 661 O LEU A 20 9.904 -1.297 1.016 1.00 0.00 O ATOM 662 CB LEU A 20 7.094 -2.318 1.799 1.00 0.00 C ATOM 663 CG LEU A 20 6.493 -1.494 0.656 1.00 0.00 C ATOM 664 CD1 LEU A 20 7.163 -1.837 -0.668 1.00 0.00 C ATOM 665 CD2 LEU A 20 4.996 -1.736 0.569 1.00 0.00 C ATOM 0 H LEU A 20 6.629 -0.435 3.460 1.00 0.00 H new ATOM 0 HA LEU A 20 8.751 -2.408 3.134 1.00 0.00 H new ATOM 0 HB2 LEU A 20 7.529 -3.223 1.375 1.00 0.00 H new ATOM 0 HB3 LEU A 20 6.284 -2.631 2.457 1.00 0.00 H new ATOM 0 HG LEU A 20 6.668 -0.438 0.863 1.00 0.00 H new ATOM 0 HD11 LEU A 20 6.720 -1.240 -1.465 1.00 0.00 H new ATOM 0 HD12 LEU A 20 8.229 -1.621 -0.603 1.00 0.00 H new ATOM 0 HD13 LEU A 20 7.019 -2.895 -0.885 1.00 0.00 H new ATOM 0 HD21 LEU A 20 4.579 -1.145 -0.247 1.00 0.00 H new ATOM 0 HD22 LEU A 20 4.809 -2.794 0.384 1.00 0.00 H new ATOM 0 HD23 LEU A 20 4.525 -1.443 1.507 1.00 0.00 H new ATOM 677 N CYS A 21 9.014 0.532 1.972 1.00 0.00 N ATOM 678 CA CYS A 21 9.842 1.475 1.240 1.00 0.00 C ATOM 679 C CYS A 21 10.768 2.228 2.188 1.00 0.00 C ATOM 680 O CYS A 21 11.089 3.395 1.967 1.00 0.00 O ATOM 681 CB CYS A 21 8.961 2.457 0.468 1.00 0.00 C ATOM 682 SG CYS A 21 8.581 1.932 -1.236 1.00 0.00 S ATOM 0 H CYS A 21 8.364 0.969 2.625 1.00 0.00 H new ATOM 0 HA CYS A 21 10.457 0.919 0.532 1.00 0.00 H new ATOM 0 HB2 CYS A 21 8.026 2.595 1.012 1.00 0.00 H new ATOM 0 HB3 CYS A 21 9.458 3.427 0.436 1.00 0.00 H new