USER MOD reduce.3.24.130724 H: found=0, std=0, add=310, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 311 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 21 SER OG : rot 170:sc= -0.434 USER MOD Single : A 28 SER OG : rot 11:sc= 0.373 USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=-0.21) USER MOD ----------------------------------------------------------------- ATOM 14 N PHE A 2 9.172 3.538 0.891 1.00 0.00 N ATOM 15 CA PHE A 2 8.345 4.492 1.647 1.00 0.00 C ATOM 16 C PHE A 2 8.319 5.870 0.982 1.00 0.00 C ATOM 17 O PHE A 2 7.251 6.443 0.768 1.00 0.00 O ATOM 18 CB PHE A 2 8.819 4.634 3.105 1.00 0.00 C ATOM 19 CG PHE A 2 8.663 3.393 3.947 1.00 0.00 C ATOM 20 CD1 PHE A 2 9.365 2.235 3.652 1.00 0.00 C ATOM 21 CD2 PHE A 2 7.819 3.395 5.046 1.00 0.00 C ATOM 22 CE1 PHE A 2 9.226 1.104 4.432 1.00 0.00 C ATOM 23 CE2 PHE A 2 7.677 2.266 5.830 1.00 0.00 C ATOM 24 CZ PHE A 2 8.380 1.119 5.523 1.00 0.00 C ATOM 0 HA PHE A 2 7.334 4.084 1.649 1.00 0.00 H new ATOM 0 HB2 PHE A 2 9.870 4.925 3.104 1.00 0.00 H new ATOM 0 HB3 PHE A 2 8.264 5.446 3.575 1.00 0.00 H new ATOM 0 HD1 PHE A 2 10.030 2.217 2.801 1.00 0.00 H new ATOM 0 HD2 PHE A 2 7.266 4.289 5.293 1.00 0.00 H new ATOM 0 HE1 PHE A 2 9.779 0.208 4.189 1.00 0.00 H new ATOM 0 HE2 PHE A 2 7.015 2.281 6.684 1.00 0.00 H new ATOM 0 HZ PHE A 2 8.269 0.236 6.134 1.00 0.00 H new ATOM 34 N GLY A 3 9.496 6.397 0.667 1.00 0.00 N ATOM 35 CA GLY A 3 9.601 7.703 0.042 1.00 0.00 C ATOM 36 C GLY A 3 9.016 7.741 -1.357 1.00 0.00 C ATOM 37 O GLY A 3 8.452 8.754 -1.774 1.00 0.00 O ATOM 0 H GLY A 3 10.390 5.937 0.836 1.00 0.00 H new ATOM 0 HA2 GLY A 3 9.090 8.439 0.663 1.00 0.00 H new ATOM 0 HA3 GLY A 3 10.650 7.995 -0.001 1.00 0.00 H new ATOM 41 N LEU A 4 9.156 6.643 -2.089 1.00 0.00 N ATOM 42 CA LEU A 4 8.642 6.560 -3.454 1.00 0.00 C ATOM 43 C LEU A 4 7.120 6.435 -3.478 1.00 0.00 C ATOM 44 O LEU A 4 6.509 6.410 -4.547 1.00 0.00 O ATOM 45 CB LEU A 4 9.272 5.380 -4.196 1.00 0.00 C ATOM 46 CG LEU A 4 10.768 5.512 -4.476 1.00 0.00 C ATOM 47 CD1 LEU A 4 11.296 4.255 -5.145 1.00 0.00 C ATOM 48 CD2 LEU A 4 11.039 6.729 -5.347 1.00 0.00 C ATOM 0 H LEU A 4 9.621 5.796 -1.762 1.00 0.00 H new ATOM 0 HA LEU A 4 8.913 7.487 -3.959 1.00 0.00 H new ATOM 0 HB2 LEU A 4 9.106 4.474 -3.613 1.00 0.00 H new ATOM 0 HB3 LEU A 4 8.751 5.248 -5.144 1.00 0.00 H new ATOM 0 HG LEU A 4 11.287 5.642 -3.526 1.00 0.00 H new ATOM 0 HD11 LEU A 4 12.363 4.366 -5.337 1.00 0.00 H new ATOM 0 HD12 LEU A 4 11.132 3.399 -4.491 1.00 0.00 H new ATOM 0 HD13 LEU A 4 10.772 4.097 -6.088 1.00 0.00 H new ATOM 0 HD21 LEU A 4 12.109 6.809 -5.537 1.00 0.00 H new ATOM 0 HD22 LEU A 4 10.509 6.624 -6.294 1.00 0.00 H new ATOM 0 HD23 LEU A 4 10.693 7.627 -4.835 1.00 0.00 H new ATOM 60 N CYS A 5 6.508 6.371 -2.306 1.00 0.00 N ATOM 61 CA CYS A 5 5.067 6.263 -2.216 1.00 0.00 C ATOM 62 C CYS A 5 4.554 7.178 -1.112 1.00 0.00 C ATOM 63 O CYS A 5 5.228 8.145 -0.749 1.00 0.00 O ATOM 64 CB CYS A 5 4.658 4.813 -1.950 1.00 0.00 C ATOM 65 SG CYS A 5 2.933 4.441 -2.413 1.00 0.00 S ATOM 0 H CYS A 5 6.989 6.392 -1.407 1.00 0.00 H new ATOM 0 HA CYS A 5 4.624 6.571 -3.163 1.00 0.00 H new ATOM 0 HB2 CYS A 5 5.324 4.150 -2.502 1.00 0.00 H new ATOM 0 HB3 CYS A 5 4.796 4.594 -0.891 1.00 0.00 H new ATOM 70 N ARG A 6 3.362 6.878 -0.589 1.00 0.00 N ATOM 71 CA ARG A 6 2.749 7.679 0.469 1.00 0.00 C ATOM 72 C ARG A 6 2.635 9.138 0.016 1.00 0.00 C ATOM 73 O ARG A 6 2.697 10.073 0.816 1.00 0.00 O ATOM 74 CB ARG A 6 3.571 7.557 1.762 1.00 0.00 C ATOM 75 CG ARG A 6 2.920 8.183 2.987 1.00 0.00 C ATOM 76 CD ARG A 6 3.816 8.054 4.206 1.00 0.00 C ATOM 77 NE ARG A 6 3.914 6.673 4.670 1.00 0.00 N ATOM 78 CZ ARG A 6 4.838 6.236 5.523 1.00 0.00 C ATOM 79 NH1 ARG A 6 5.767 7.064 5.985 1.00 0.00 N ATOM 80 NH2 ARG A 6 4.828 4.970 5.918 1.00 0.00 N ATOM 0 H ARG A 6 2.800 6.080 -0.885 1.00 0.00 H new ATOM 0 HA ARG A 6 1.745 7.308 0.673 1.00 0.00 H new ATOM 0 HB2 ARG A 6 3.753 6.501 1.963 1.00 0.00 H new ATOM 0 HB3 ARG A 6 4.543 8.024 1.605 1.00 0.00 H new ATOM 0 HG2 ARG A 6 2.711 9.235 2.794 1.00 0.00 H new ATOM 0 HG3 ARG A 6 1.963 7.699 3.182 1.00 0.00 H new ATOM 0 HD2 ARG A 6 4.812 8.427 3.965 1.00 0.00 H new ATOM 0 HD3 ARG A 6 3.427 8.680 5.009 1.00 0.00 H new ATOM 0 HE ARG A 6 3.232 6.001 4.319 1.00 0.00 H new ATOM 0 HH11 ARG A 6 5.775 8.039 5.687 1.00 0.00 H new ATOM 0 HH12 ARG A 6 6.473 6.725 6.638 1.00 0.00 H new ATOM 0 HH21 ARG A 6 4.113 4.332 5.568 1.00 0.00 H new ATOM 0 HH22 ARG A 6 5.535 4.634 6.571 1.00 0.00 H new ATOM 94 N LEU A 7 2.481 9.322 -1.288 1.00 0.00 N ATOM 95 CA LEU A 7 2.372 10.652 -1.863 1.00 0.00 C ATOM 96 C LEU A 7 1.000 11.249 -1.582 1.00 0.00 C ATOM 97 O LEU A 7 0.891 12.355 -1.054 1.00 0.00 O ATOM 98 CB LEU A 7 2.632 10.599 -3.369 1.00 0.00 C ATOM 99 CG LEU A 7 3.994 10.024 -3.770 1.00 0.00 C ATOM 100 CD1 LEU A 7 4.111 9.938 -5.282 1.00 0.00 C ATOM 101 CD2 LEU A 7 5.122 10.867 -3.195 1.00 0.00 C ATOM 0 H LEU A 7 2.429 8.563 -1.968 1.00 0.00 H new ATOM 0 HA LEU A 7 3.124 11.291 -1.400 1.00 0.00 H new ATOM 0 HB2 LEU A 7 1.850 10.001 -3.837 1.00 0.00 H new ATOM 0 HB3 LEU A 7 2.547 11.608 -3.773 1.00 0.00 H new ATOM 0 HG LEU A 7 4.075 9.017 -3.360 1.00 0.00 H new ATOM 0 HD11 LEU A 7 5.085 9.527 -5.549 1.00 0.00 H new ATOM 0 HD12 LEU A 7 3.325 9.291 -5.672 1.00 0.00 H new ATOM 0 HD13 LEU A 7 4.007 10.934 -5.712 1.00 0.00 H new ATOM 0 HD21 LEU A 7 6.081 10.442 -3.491 1.00 0.00 H new ATOM 0 HD22 LEU A 7 5.044 11.886 -3.574 1.00 0.00 H new ATOM 0 HD23 LEU A 7 5.050 10.878 -2.107 1.00 0.00 H new ATOM 113 N ARG A 8 -0.047 10.509 -1.923 1.00 0.00 N ATOM 114 CA ARG A 8 -1.405 10.975 -1.690 1.00 0.00 C ATOM 115 C ARG A 8 -1.940 10.414 -0.384 1.00 0.00 C ATOM 116 O ARG A 8 -2.356 11.167 0.498 1.00 0.00 O ATOM 117 CB ARG A 8 -2.323 10.577 -2.842 1.00 0.00 C ATOM 118 CG ARG A 8 -1.815 11.008 -4.206 1.00 0.00 C ATOM 119 CD ARG A 8 -2.946 11.067 -5.214 1.00 0.00 C ATOM 120 NE ARG A 8 -3.866 12.166 -4.926 1.00 0.00 N ATOM 121 CZ ARG A 8 -3.593 13.447 -5.169 1.00 0.00 C ATOM 122 NH1 ARG A 8 -2.465 13.781 -5.787 1.00 0.00 N ATOM 123 NH2 ARG A 8 -4.456 14.390 -4.816 1.00 0.00 N ATOM 0 H ARG A 8 0.018 9.589 -2.359 1.00 0.00 H new ATOM 0 HA ARG A 8 -1.382 12.063 -1.627 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -2.449 9.494 -2.837 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -3.308 11.013 -2.677 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -1.341 11.986 -4.129 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -1.052 10.310 -4.551 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -2.535 11.189 -6.216 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -3.491 10.123 -5.206 1.00 0.00 H new ATOM 0 HE ARG A 8 -4.771 11.938 -4.514 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -1.808 13.056 -6.076 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -2.256 14.762 -5.973 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -5.331 14.135 -4.357 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -4.245 15.370 -5.003 1.00 0.00 H new ATOM 137 N ARG A 9 -1.910 9.089 -0.260 1.00 0.00 N ATOM 138 CA ARG A 9 -2.378 8.418 0.948 1.00 0.00 C ATOM 139 C ARG A 9 -2.095 6.920 0.871 1.00 0.00 C ATOM 140 O ARG A 9 -2.907 6.097 1.294 1.00 0.00 O ATOM 141 CB ARG A 9 -3.879 8.652 1.169 1.00 0.00 C ATOM 142 CG ARG A 9 -4.327 8.347 2.591 1.00 0.00 C ATOM 143 CD ARG A 9 -5.839 8.390 2.733 1.00 0.00 C ATOM 144 NE ARG A 9 -6.265 8.146 4.113 1.00 0.00 N ATOM 145 CZ ARG A 9 -6.125 6.984 4.759 1.00 0.00 C ATOM 146 NH1 ARG A 9 -5.650 5.910 4.133 1.00 0.00 N ATOM 147 NH2 ARG A 9 -6.490 6.888 6.031 1.00 0.00 N ATOM 0 H ARG A 9 -1.565 8.458 -0.984 1.00 0.00 H new ATOM 0 HA ARG A 9 -1.836 8.842 1.793 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -4.118 9.689 0.934 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -4.444 8.030 0.475 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -3.963 7.362 2.882 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -3.878 9.067 3.275 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -6.207 9.363 2.406 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -6.287 7.643 2.077 1.00 0.00 H new ATOM 0 HE ARG A 9 -6.700 8.918 4.618 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -5.388 5.968 3.149 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -5.548 5.029 4.637 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -6.876 7.699 6.513 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -6.384 6.003 6.526 1.00 0.00 H new ATOM 161 N GLY A 10 -0.939 6.568 0.335 1.00 0.00 N ATOM 162 CA GLY A 10 -0.578 5.169 0.237 1.00 0.00 C ATOM 163 C GLY A 10 -0.016 4.664 1.546 1.00 0.00 C ATOM 164 O GLY A 10 0.977 5.199 2.040 1.00 0.00 O ATOM 0 H GLY A 10 -0.247 7.221 -0.033 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -1.454 4.582 -0.038 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.158 5.034 -0.556 1.00 0.00 H new ATOM 168 N PHE A 11 -0.643 3.650 2.120 1.00 0.00 N ATOM 169 CA PHE A 11 -0.180 3.102 3.383 1.00 0.00 C ATOM 170 C PHE A 11 0.542 1.783 3.165 1.00 0.00 C ATOM 171 O PHE A 11 0.133 0.959 2.348 1.00 0.00 O ATOM 172 CB PHE A 11 -1.338 2.952 4.382 1.00 0.00 C ATOM 173 CG PHE A 11 -2.499 2.137 3.884 1.00 0.00 C ATOM 174 CD1 PHE A 11 -2.471 0.752 3.935 1.00 0.00 C ATOM 175 CD2 PHE A 11 -3.620 2.761 3.365 1.00 0.00 C ATOM 176 CE1 PHE A 11 -3.538 0.008 3.477 1.00 0.00 C ATOM 177 CE2 PHE A 11 -4.689 2.022 2.905 1.00 0.00 C ATOM 178 CZ PHE A 11 -4.649 0.644 2.961 1.00 0.00 C ATOM 0 H PHE A 11 -1.469 3.192 1.734 1.00 0.00 H new ATOM 0 HA PHE A 11 0.532 3.804 3.816 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -0.955 2.494 5.294 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -1.698 3.945 4.651 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -1.604 0.250 4.338 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -3.658 3.839 3.320 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -3.504 -1.071 3.522 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -5.557 2.521 2.501 1.00 0.00 H new ATOM 0 HZ PHE A 11 -5.486 0.064 2.602 1.00 0.00 H new ATOM 188 N CYS A 12 1.630 1.600 3.887 1.00 0.00 N ATOM 189 CA CYS A 12 2.423 0.395 3.772 1.00 0.00 C ATOM 190 C CYS A 12 1.743 -0.765 4.485 1.00 0.00 C ATOM 191 O CYS A 12 1.398 -0.666 5.663 1.00 0.00 O ATOM 192 CB CYS A 12 3.814 0.641 4.350 1.00 0.00 C ATOM 193 SG CYS A 12 4.679 2.047 3.580 1.00 0.00 S ATOM 0 H CYS A 12 1.986 2.276 4.563 1.00 0.00 H new ATOM 0 HA CYS A 12 2.518 0.132 2.719 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.728 0.820 5.422 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.416 -0.259 4.225 1.00 0.00 H new ATOM 198 N ALA A 13 1.554 -1.858 3.768 1.00 0.00 N ATOM 199 CA ALA A 13 0.921 -3.038 4.327 1.00 0.00 C ATOM 200 C ALA A 13 1.835 -4.243 4.174 1.00 0.00 C ATOM 201 O ALA A 13 2.457 -4.434 3.129 1.00 0.00 O ATOM 202 CB ALA A 13 -0.420 -3.292 3.660 1.00 0.00 C ATOM 0 H ALA A 13 1.832 -1.953 2.791 1.00 0.00 H new ATOM 0 HA ALA A 13 0.743 -2.870 5.389 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -0.879 -4.181 4.093 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -1.073 -2.433 3.817 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -0.272 -3.444 2.591 1.00 0.00 H new ATOM 208 N ARG A 14 1.926 -5.037 5.226 1.00 0.00 N ATOM 209 CA ARG A 14 2.774 -6.216 5.229 1.00 0.00 C ATOM 210 C ARG A 14 2.218 -7.298 4.313 1.00 0.00 C ATOM 211 O ARG A 14 1.101 -7.780 4.512 1.00 0.00 O ATOM 212 CB ARG A 14 2.901 -6.749 6.654 1.00 0.00 C ATOM 213 CG ARG A 14 3.729 -8.016 6.772 1.00 0.00 C ATOM 214 CD ARG A 14 3.839 -8.453 8.218 1.00 0.00 C ATOM 215 NE ARG A 14 4.471 -7.429 9.044 1.00 0.00 N ATOM 216 CZ ARG A 14 4.325 -7.342 10.363 1.00 0.00 C ATOM 217 NH1 ARG A 14 3.506 -8.174 10.996 1.00 0.00 N ATOM 218 NH2 ARG A 14 4.979 -6.407 11.042 1.00 0.00 N ATOM 0 H ARG A 14 1.418 -4.884 6.097 1.00 0.00 H new ATOM 0 HA ARG A 14 3.758 -5.934 4.854 1.00 0.00 H new ATOM 0 HB2 ARG A 14 3.347 -5.977 7.281 1.00 0.00 H new ATOM 0 HB3 ARG A 14 1.903 -6.942 7.048 1.00 0.00 H new ATOM 0 HG2 ARG A 14 3.273 -8.810 6.181 1.00 0.00 H new ATOM 0 HG3 ARG A 14 4.724 -7.845 6.362 1.00 0.00 H new ATOM 0 HD2 ARG A 14 2.845 -8.673 8.608 1.00 0.00 H new ATOM 0 HD3 ARG A 14 4.416 -9.376 8.277 1.00 0.00 H new ATOM 0 HE ARG A 14 5.061 -6.738 8.581 1.00 0.00 H new ATOM 0 HH11 ARG A 14 2.989 -8.879 10.471 1.00 0.00 H new ATOM 0 HH12 ARG A 14 3.394 -8.108 12.008 1.00 0.00 H new ATOM 0 HH21 ARG A 14 5.593 -5.756 10.552 1.00 0.00 H new ATOM 0 HH22 ARG A 14 4.868 -6.340 12.054 1.00 0.00 H new ATOM 232 N GLY A 15 3.009 -7.683 3.323 1.00 0.00 N ATOM 233 CA GLY A 15 2.593 -8.711 2.395 1.00 0.00 C ATOM 234 C GLY A 15 1.512 -8.244 1.442 1.00 0.00 C ATOM 235 O GLY A 15 1.643 -7.199 0.807 1.00 0.00 O ATOM 0 H GLY A 15 3.937 -7.298 3.146 1.00 0.00 H new ATOM 0 HA2 GLY A 15 3.457 -9.046 1.820 1.00 0.00 H new ATOM 0 HA3 GLY A 15 2.229 -9.573 2.955 1.00 0.00 H new ATOM 239 N ARG A 16 0.453 -9.032 1.338 1.00 0.00 N ATOM 240 CA ARG A 16 -0.660 -8.724 0.451 1.00 0.00 C ATOM 241 C ARG A 16 -1.561 -7.638 1.028 1.00 0.00 C ATOM 242 O ARG A 16 -1.739 -7.543 2.245 1.00 0.00 O ATOM 243 CB ARG A 16 -1.474 -9.986 0.175 1.00 0.00 C ATOM 244 CG ARG A 16 -0.674 -11.071 -0.522 1.00 0.00 C ATOM 245 CD ARG A 16 -1.544 -12.262 -0.886 1.00 0.00 C ATOM 246 NE ARG A 16 -0.812 -13.250 -1.678 1.00 0.00 N ATOM 247 CZ ARG A 16 -0.381 -13.047 -2.925 1.00 0.00 C ATOM 248 NH1 ARG A 16 -0.647 -11.907 -3.557 1.00 0.00 N ATOM 249 NH2 ARG A 16 0.307 -13.995 -3.545 1.00 0.00 N ATOM 0 H ARG A 16 0.340 -9.899 1.863 1.00 0.00 H new ATOM 0 HA ARG A 16 -0.243 -8.347 -0.483 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -1.859 -10.376 1.117 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -2.336 -9.728 -0.439 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -0.217 -10.664 -1.424 1.00 0.00 H new ATOM 0 HG3 ARG A 16 0.139 -11.398 0.127 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -1.917 -12.731 0.025 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -2.413 -11.919 -1.447 1.00 0.00 H new ATOM 0 HE ARG A 16 -0.618 -14.155 -1.249 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -1.185 -11.178 -3.089 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -0.313 -11.762 -4.510 1.00 0.00 H new ATOM 0 HH21 ARG A 16 0.505 -14.875 -3.069 1.00 0.00 H new ATOM 0 HH22 ARG A 16 0.638 -13.844 -4.498 1.00 0.00 H new ATOM 263 N CYS A 17 -2.128 -6.830 0.142 1.00 0.00 N ATOM 264 CA CYS A 17 -3.021 -5.752 0.537 1.00 0.00 C ATOM 265 C CYS A 17 -4.314 -6.292 1.126 1.00 0.00 C ATOM 266 O CYS A 17 -4.775 -7.377 0.760 1.00 0.00 O ATOM 267 CB CYS A 17 -3.341 -4.852 -0.657 1.00 0.00 C ATOM 268 SG CYS A 17 -1.937 -3.836 -1.200 1.00 0.00 S ATOM 0 H CYS A 17 -1.982 -6.903 -0.865 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.508 -5.168 1.301 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.673 -5.472 -1.490 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -4.172 -4.197 -0.395 1.00 0.00 H new ATOM 273 N ARG A 18 -4.897 -5.522 2.034 1.00 0.00 N ATOM 274 CA ARG A 18 -6.146 -5.901 2.673 1.00 0.00 C ATOM 275 C ARG A 18 -7.286 -5.863 1.665 1.00 0.00 C ATOM 276 O ARG A 18 -7.145 -5.279 0.588 1.00 0.00 O ATOM 277 CB ARG A 18 -6.459 -4.984 3.859 1.00 0.00 C ATOM 278 CG ARG A 18 -5.570 -5.225 5.069 1.00 0.00 C ATOM 279 CD ARG A 18 -4.201 -4.580 4.910 1.00 0.00 C ATOM 280 NE ARG A 18 -3.253 -5.057 5.914 1.00 0.00 N ATOM 281 CZ ARG A 18 -3.354 -4.826 7.224 1.00 0.00 C ATOM 282 NH1 ARG A 18 -4.295 -4.014 7.698 1.00 0.00 N ATOM 283 NH2 ARG A 18 -2.499 -5.398 8.059 1.00 0.00 N ATOM 0 H ARG A 18 -4.521 -4.626 2.345 1.00 0.00 H new ATOM 0 HA ARG A 18 -6.038 -6.918 3.050 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -6.353 -3.946 3.542 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -7.500 -5.124 4.150 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -6.056 -4.828 5.960 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -5.450 -6.297 5.222 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -3.813 -4.793 3.914 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -4.299 -3.497 4.989 1.00 0.00 H new ATOM 0 HE ARG A 18 -2.457 -5.606 5.590 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -4.948 -3.561 7.058 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -4.364 -3.844 8.701 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -1.768 -6.012 7.699 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -2.572 -5.225 9.062 1.00 0.00 H new ATOM 297 N PHE A 19 -8.396 -6.501 2.016 1.00 0.00 N ATOM 298 CA PHE A 19 -9.572 -6.570 1.148 1.00 0.00 C ATOM 299 C PHE A 19 -9.947 -5.198 0.551 1.00 0.00 C ATOM 300 O PHE A 19 -9.971 -5.048 -0.671 1.00 0.00 O ATOM 301 CB PHE A 19 -10.755 -7.173 1.919 1.00 0.00 C ATOM 302 CG PHE A 19 -12.066 -7.097 1.190 1.00 0.00 C ATOM 303 CD1 PHE A 19 -12.218 -7.672 -0.061 1.00 0.00 C ATOM 304 CD2 PHE A 19 -13.147 -6.448 1.761 1.00 0.00 C ATOM 305 CE1 PHE A 19 -13.425 -7.599 -0.727 1.00 0.00 C ATOM 306 CE2 PHE A 19 -14.354 -6.373 1.101 1.00 0.00 C ATOM 307 CZ PHE A 19 -14.494 -6.949 -0.145 1.00 0.00 C ATOM 0 H PHE A 19 -8.509 -6.985 2.907 1.00 0.00 H new ATOM 0 HA PHE A 19 -9.323 -7.216 0.306 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -10.535 -8.217 2.141 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -10.853 -6.657 2.874 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -11.384 -8.182 -0.520 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -13.043 -5.995 2.736 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -13.532 -8.050 -1.702 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -15.190 -5.864 1.558 1.00 0.00 H new ATOM 0 HZ PHE A 19 -15.439 -6.891 -0.664 1.00 0.00 H new ATOM 317 N PRO A 20 -10.241 -4.170 1.375 1.00 0.00 N ATOM 318 CA PRO A 20 -10.603 -2.849 0.876 1.00 0.00 C ATOM 319 C PRO A 20 -9.375 -1.976 0.612 1.00 0.00 C ATOM 320 O PRO A 20 -9.320 -0.812 1.017 1.00 0.00 O ATOM 321 CB PRO A 20 -11.463 -2.262 2.008 1.00 0.00 C ATOM 322 CG PRO A 20 -11.384 -3.236 3.149 1.00 0.00 C ATOM 323 CD PRO A 20 -10.257 -4.180 2.839 1.00 0.00 C ATOM 0 HA PRO A 20 -11.123 -2.898 -0.081 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -11.093 -1.281 2.308 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -12.495 -2.128 1.682 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -11.204 -2.715 4.090 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -12.323 -3.778 3.260 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -9.311 -3.837 3.259 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -10.440 -5.178 3.238 1.00 0.00 H new ATOM 331 N SER A 21 -8.382 -2.545 -0.061 1.00 0.00 N ATOM 332 CA SER A 21 -7.152 -1.828 -0.371 1.00 0.00 C ATOM 333 C SER A 21 -6.529 -2.364 -1.657 1.00 0.00 C ATOM 334 O SER A 21 -6.364 -3.573 -1.816 1.00 0.00 O ATOM 335 CB SER A 21 -6.158 -1.977 0.784 1.00 0.00 C ATOM 336 OG SER A 21 -6.764 -1.643 2.025 1.00 0.00 O ATOM 0 H SER A 21 -8.406 -3.505 -0.404 1.00 0.00 H new ATOM 0 HA SER A 21 -7.391 -0.774 -0.511 1.00 0.00 H new ATOM 0 HB2 SER A 21 -5.788 -3.002 0.820 1.00 0.00 H new ATOM 0 HB3 SER A 21 -5.296 -1.333 0.612 1.00 0.00 H new ATOM 0 HG SER A 21 -6.167 -1.897 2.759 1.00 0.00 H new ATOM 342 N ILE A 22 -6.182 -1.465 -2.568 1.00 0.00 N ATOM 343 CA ILE A 22 -5.574 -1.858 -3.833 1.00 0.00 C ATOM 344 C ILE A 22 -4.075 -1.564 -3.838 1.00 0.00 C ATOM 345 O ILE A 22 -3.630 -0.524 -3.345 1.00 0.00 O ATOM 346 CB ILE A 22 -6.242 -1.166 -5.041 1.00 0.00 C ATOM 347 CG1 ILE A 22 -6.258 0.357 -4.857 1.00 0.00 C ATOM 348 CG2 ILE A 22 -7.653 -1.702 -5.241 1.00 0.00 C ATOM 349 CD1 ILE A 22 -6.838 1.110 -6.036 1.00 0.00 C ATOM 0 H ILE A 22 -6.311 -0.459 -2.455 1.00 0.00 H new ATOM 0 HA ILE A 22 -5.729 -2.932 -3.930 1.00 0.00 H new ATOM 0 HB ILE A 22 -5.658 -1.389 -5.934 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -6.834 0.600 -3.964 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -5.239 0.703 -4.683 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -8.113 -1.206 -6.096 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -7.612 -2.776 -5.424 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -8.246 -1.508 -4.347 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -6.815 2.180 -5.831 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -6.249 0.899 -6.928 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -7.868 0.794 -6.199 1.00 0.00 H new ATOM 361 N PRO A 23 -3.277 -2.484 -4.389 1.00 0.00 N ATOM 362 CA PRO A 23 -1.825 -2.341 -4.459 1.00 0.00 C ATOM 363 C PRO A 23 -1.374 -1.426 -5.598 1.00 0.00 C ATOM 364 O PRO A 23 -0.888 -1.897 -6.630 1.00 0.00 O ATOM 365 CB PRO A 23 -1.345 -3.773 -4.692 1.00 0.00 C ATOM 366 CG PRO A 23 -2.472 -4.463 -5.384 1.00 0.00 C ATOM 367 CD PRO A 23 -3.738 -3.749 -4.990 1.00 0.00 C ATOM 0 HA PRO A 23 -1.417 -1.879 -3.560 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -0.441 -3.790 -5.301 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -1.103 -4.264 -3.749 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -2.335 -4.435 -6.465 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -2.516 -5.513 -5.095 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -4.377 -3.568 -5.854 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -4.321 -4.336 -4.280 1.00 0.00 H new ATOM 375 N ILE A 24 -1.538 -0.118 -5.410 1.00 0.00 N ATOM 376 CA ILE A 24 -1.144 0.858 -6.427 1.00 0.00 C ATOM 377 C ILE A 24 0.364 0.826 -6.661 1.00 0.00 C ATOM 378 O ILE A 24 0.843 1.096 -7.764 1.00 0.00 O ATOM 379 CB ILE A 24 -1.569 2.296 -6.055 1.00 0.00 C ATOM 380 CG1 ILE A 24 -0.927 2.730 -4.732 1.00 0.00 C ATOM 381 CG2 ILE A 24 -3.084 2.388 -5.974 1.00 0.00 C ATOM 382 CD1 ILE A 24 -1.108 4.201 -4.419 1.00 0.00 C ATOM 0 H ILE A 24 -1.940 0.291 -4.566 1.00 0.00 H new ATOM 0 HA ILE A 24 -1.663 0.574 -7.342 1.00 0.00 H new ATOM 0 HB ILE A 24 -1.220 2.973 -6.834 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -1.354 2.140 -3.921 1.00 0.00 H new ATOM 0 HG13 ILE A 24 0.139 2.503 -4.764 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -3.373 3.406 -5.711 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -3.517 2.126 -6.939 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -3.450 1.699 -5.213 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -0.627 4.433 -3.469 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -0.656 4.800 -5.210 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -2.171 4.431 -4.353 1.00 0.00 H new ATOM 394 N GLY A 25 1.104 0.483 -5.618 1.00 0.00 N ATOM 395 CA GLY A 25 2.543 0.406 -5.714 1.00 0.00 C ATOM 396 C GLY A 25 3.125 -0.385 -4.567 1.00 0.00 C ATOM 397 O GLY A 25 2.383 -0.969 -3.776 1.00 0.00 O ATOM 0 H GLY A 25 0.727 0.255 -4.698 1.00 0.00 H new ATOM 0 HA2 GLY A 25 2.823 -0.059 -6.659 1.00 0.00 H new ATOM 0 HA3 GLY A 25 2.964 1.411 -5.717 1.00 0.00 H new ATOM 401 N ARG A 26 4.442 -0.407 -4.463 1.00 0.00 N ATOM 402 CA ARG A 26 5.103 -1.139 -3.394 1.00 0.00 C ATOM 403 C ARG A 26 5.776 -0.179 -2.429 1.00 0.00 C ATOM 404 O ARG A 26 6.499 0.721 -2.847 1.00 0.00 O ATOM 405 CB ARG A 26 6.153 -2.092 -3.960 1.00 0.00 C ATOM 406 CG ARG A 26 5.627 -3.044 -5.019 1.00 0.00 C ATOM 407 CD ARG A 26 6.759 -3.849 -5.639 1.00 0.00 C ATOM 408 NE ARG A 26 7.860 -2.990 -6.081 1.00 0.00 N ATOM 409 CZ ARG A 26 7.804 -2.158 -7.125 1.00 0.00 C ATOM 410 NH1 ARG A 26 6.738 -2.141 -7.919 1.00 0.00 N ATOM 411 NH2 ARG A 26 8.827 -1.349 -7.376 1.00 0.00 N ATOM 0 H ARG A 26 5.075 0.072 -5.104 1.00 0.00 H new ATOM 0 HA ARG A 26 4.343 -1.714 -2.865 1.00 0.00 H new ATOM 0 HB2 ARG A 26 6.966 -1.505 -4.387 1.00 0.00 H new ATOM 0 HB3 ARG A 26 6.576 -2.675 -3.142 1.00 0.00 H new ATOM 0 HG2 ARG A 26 4.896 -3.720 -4.575 1.00 0.00 H new ATOM 0 HG3 ARG A 26 5.109 -2.480 -5.795 1.00 0.00 H new ATOM 0 HD2 ARG A 26 7.131 -4.572 -4.913 1.00 0.00 H new ATOM 0 HD3 ARG A 26 6.378 -4.417 -6.488 1.00 0.00 H new ATOM 0 HE ARG A 26 8.732 -3.030 -5.554 1.00 0.00 H new ATOM 0 HH11 ARG A 26 5.954 -2.766 -7.734 1.00 0.00 H new ATOM 0 HH12 ARG A 26 6.704 -1.502 -8.714 1.00 0.00 H new ATOM 0 HH21 ARG A 26 9.650 -1.365 -6.773 1.00 0.00 H new ATOM 0 HH22 ARG A 26 8.790 -0.712 -8.172 1.00 0.00 H new ATOM 425 N CYS A 27 5.559 -0.391 -1.143 1.00 0.00 N ATOM 426 CA CYS A 27 6.179 0.439 -0.123 1.00 0.00 C ATOM 427 C CYS A 27 7.627 0.007 0.044 1.00 0.00 C ATOM 428 O CYS A 27 8.519 0.819 0.281 1.00 0.00 O ATOM 429 CB CYS A 27 5.424 0.318 1.201 1.00 0.00 C ATOM 430 SG CYS A 27 6.221 1.175 2.594 1.00 0.00 S ATOM 0 H CYS A 27 4.958 -1.131 -0.779 1.00 0.00 H new ATOM 0 HA CYS A 27 6.143 1.484 -0.430 1.00 0.00 H new ATOM 0 HB2 CYS A 27 4.418 0.717 1.071 1.00 0.00 H new ATOM 0 HB3 CYS A 27 5.318 -0.738 1.451 1.00 0.00 H new ATOM 435 N SER A 28 7.839 -1.289 -0.112 1.00 0.00 N ATOM 436 CA SER A 28 9.151 -1.888 -0.015 1.00 0.00 C ATOM 437 C SER A 28 9.206 -3.062 -0.991 1.00 0.00 C ATOM 438 O SER A 28 8.642 -2.979 -2.084 1.00 0.00 O ATOM 439 CB SER A 28 9.419 -2.343 1.426 1.00 0.00 C ATOM 440 OG SER A 28 10.744 -2.822 1.581 1.00 0.00 O ATOM 0 H SER A 28 7.095 -1.958 -0.311 1.00 0.00 H new ATOM 0 HA SER A 28 9.925 -1.166 -0.274 1.00 0.00 H new ATOM 0 HB2 SER A 28 9.250 -1.511 2.109 1.00 0.00 H new ATOM 0 HB3 SER A 28 8.713 -3.128 1.698 1.00 0.00 H new ATOM 0 HG SER A 28 11.267 -2.603 0.781 1.00 0.00 H new ATOM 446 N ARG A 29 9.855 -4.152 -0.613 1.00 0.00 N ATOM 447 CA ARG A 29 9.930 -5.309 -1.487 1.00 0.00 C ATOM 448 C ARG A 29 8.675 -6.160 -1.333 1.00 0.00 C ATOM 449 O ARG A 29 7.953 -6.399 -2.299 1.00 0.00 O ATOM 450 CB ARG A 29 11.172 -6.146 -1.186 1.00 0.00 C ATOM 451 CG ARG A 29 11.398 -7.251 -2.201 1.00 0.00 C ATOM 452 CD ARG A 29 11.741 -6.678 -3.567 1.00 0.00 C ATOM 453 NE ARG A 29 11.597 -7.660 -4.643 1.00 0.00 N ATOM 454 CZ ARG A 29 12.317 -8.780 -4.755 1.00 0.00 C ATOM 455 NH1 ARG A 29 13.248 -9.086 -3.857 1.00 0.00 N ATOM 456 NH2 ARG A 29 12.107 -9.592 -5.781 1.00 0.00 N ATOM 0 H ARG A 29 10.332 -4.259 0.282 1.00 0.00 H new ATOM 0 HA ARG A 29 10.001 -4.955 -2.516 1.00 0.00 H new ATOM 0 HB2 ARG A 29 12.046 -5.495 -1.164 1.00 0.00 H new ATOM 0 HB3 ARG A 29 11.076 -6.585 -0.193 1.00 0.00 H new ATOM 0 HG2 ARG A 29 12.205 -7.900 -1.862 1.00 0.00 H new ATOM 0 HG3 ARG A 29 10.503 -7.868 -2.277 1.00 0.00 H new ATOM 0 HD2 ARG A 29 11.095 -5.824 -3.771 1.00 0.00 H new ATOM 0 HD3 ARG A 29 12.766 -6.307 -3.554 1.00 0.00 H new ATOM 0 HE ARG A 29 10.895 -7.476 -5.360 1.00 0.00 H new ATOM 0 HH11 ARG A 29 13.421 -8.462 -3.069 1.00 0.00 H new ATOM 0 HH12 ARG A 29 13.790 -9.945 -3.956 1.00 0.00 H new ATOM 0 HH21 ARG A 29 11.400 -9.360 -6.478 1.00 0.00 H new ATOM 0 HH22 ARG A 29 12.653 -10.449 -5.873 1.00 0.00 H new ATOM 470 N PHE A 30 8.414 -6.597 -0.109 1.00 0.00 N ATOM 471 CA PHE A 30 7.237 -7.403 0.180 1.00 0.00 C ATOM 472 C PHE A 30 6.096 -6.505 0.625 1.00 0.00 C ATOM 473 O PHE A 30 4.939 -6.726 0.269 1.00 0.00 O ATOM 474 CB PHE A 30 7.537 -8.452 1.254 1.00 0.00 C ATOM 475 CG PHE A 30 8.261 -9.668 0.741 1.00 0.00 C ATOM 476 CD1 PHE A 30 9.380 -9.544 -0.068 1.00 0.00 C ATOM 477 CD2 PHE A 30 7.819 -10.938 1.073 1.00 0.00 C ATOM 478 CE1 PHE A 30 10.042 -10.663 -0.535 1.00 0.00 C ATOM 479 CE2 PHE A 30 8.477 -12.061 0.609 1.00 0.00 C ATOM 480 CZ PHE A 30 9.590 -11.923 -0.196 1.00 0.00 C ATOM 0 H PHE A 30 9.003 -6.406 0.701 1.00 0.00 H new ATOM 0 HA PHE A 30 6.947 -7.929 -0.730 1.00 0.00 H new ATOM 0 HB2 PHE A 30 8.135 -7.991 2.040 1.00 0.00 H new ATOM 0 HB3 PHE A 30 6.599 -8.767 1.711 1.00 0.00 H new ATOM 0 HD1 PHE A 30 9.738 -8.561 -0.336 1.00 0.00 H new ATOM 0 HD2 PHE A 30 6.949 -11.052 1.703 1.00 0.00 H new ATOM 0 HE1 PHE A 30 10.912 -10.552 -1.165 1.00 0.00 H new ATOM 0 HE2 PHE A 30 8.121 -13.045 0.876 1.00 0.00 H new ATOM 0 HZ PHE A 30 10.106 -12.799 -0.560 1.00 0.00 H new ATOM 490 N VAL A 31 6.438 -5.486 1.402 1.00 0.00 N ATOM 491 CA VAL A 31 5.456 -4.535 1.896 1.00 0.00 C ATOM 492 C VAL A 31 4.915 -3.691 0.744 1.00 0.00 C ATOM 493 O VAL A 31 5.661 -2.952 0.098 1.00 0.00 O ATOM 494 CB VAL A 31 6.074 -3.612 2.972 1.00 0.00 C ATOM 495 CG1 VAL A 31 5.060 -2.598 3.476 1.00 0.00 C ATOM 496 CG2 VAL A 31 6.624 -4.434 4.129 1.00 0.00 C ATOM 0 H VAL A 31 7.394 -5.298 1.704 1.00 0.00 H new ATOM 0 HA VAL A 31 4.638 -5.097 2.348 1.00 0.00 H new ATOM 0 HB VAL A 31 6.896 -3.065 2.511 1.00 0.00 H new ATOM 0 HG11 VAL A 31 5.524 -1.964 4.231 1.00 0.00 H new ATOM 0 HG12 VAL A 31 4.718 -1.981 2.645 1.00 0.00 H new ATOM 0 HG13 VAL A 31 4.210 -3.121 3.914 1.00 0.00 H new ATOM 0 HG21 VAL A 31 7.055 -3.768 4.876 1.00 0.00 H new ATOM 0 HG22 VAL A 31 5.818 -5.012 4.580 1.00 0.00 H new ATOM 0 HG23 VAL A 31 7.394 -5.112 3.760 1.00 0.00 H new ATOM 506 N GLN A 32 3.624 -3.808 0.486 1.00 0.00 N ATOM 507 CA GLN A 32 2.991 -3.058 -0.588 1.00 0.00 C ATOM 508 C GLN A 32 2.500 -1.706 -0.088 1.00 0.00 C ATOM 509 O GLN A 32 2.315 -1.506 1.111 1.00 0.00 O ATOM 510 CB GLN A 32 1.839 -3.857 -1.202 1.00 0.00 C ATOM 511 CG GLN A 32 2.301 -5.101 -1.944 1.00 0.00 C ATOM 512 CD GLN A 32 1.166 -5.842 -2.623 1.00 0.00 C ATOM 513 OE1 GLN A 32 0.231 -6.308 -1.974 1.00 0.00 O ATOM 514 NE2 GLN A 32 1.240 -5.964 -3.939 1.00 0.00 N ATOM 0 H GLN A 32 2.991 -4.416 1.006 1.00 0.00 H new ATOM 0 HA GLN A 32 3.737 -2.884 -1.363 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.147 -4.149 -0.412 1.00 0.00 H new ATOM 0 HB3 GLN A 32 1.287 -3.216 -1.889 1.00 0.00 H new ATOM 0 HG2 GLN A 32 3.041 -4.817 -2.692 1.00 0.00 H new ATOM 0 HG3 GLN A 32 2.798 -5.772 -1.243 1.00 0.00 H new ATOM 0 HE21 GLN A 32 2.031 -5.564 -4.445 1.00 0.00 H new ATOM 0 HE22 GLN A 32 0.506 -6.458 -4.447 1.00 0.00 H new ATOM 523 N CYS A 33 2.279 -0.788 -1.014 1.00 0.00 N ATOM 524 CA CYS A 33 1.790 0.537 -0.684 1.00 0.00 C ATOM 525 C CYS A 33 0.324 0.587 -1.052 1.00 0.00 C ATOM 526 O CYS A 33 -0.078 1.221 -2.028 1.00 0.00 O ATOM 527 CB CYS A 33 2.584 1.609 -1.431 1.00 0.00 C ATOM 528 SG CYS A 33 2.246 3.311 -0.880 1.00 0.00 S ATOM 0 H CYS A 33 2.433 -0.941 -2.011 1.00 0.00 H new ATOM 0 HA CYS A 33 1.915 0.736 0.380 1.00 0.00 H new ATOM 0 HB2 CYS A 33 3.648 1.405 -1.312 1.00 0.00 H new ATOM 0 HB3 CYS A 33 2.362 1.533 -2.495 1.00 0.00 H new ATOM 533 N CYS A 34 -0.453 -0.154 -0.293 1.00 0.00 N ATOM 534 CA CYS A 34 -1.871 -0.282 -0.524 1.00 0.00 C ATOM 535 C CYS A 34 -2.609 1.036 -0.357 1.00 0.00 C ATOM 536 O CYS A 34 -2.451 1.747 0.633 1.00 0.00 O ATOM 537 CB CYS A 34 -2.434 -1.329 0.423 1.00 0.00 C ATOM 538 SG CYS A 34 -1.427 -2.843 0.491 1.00 0.00 S ATOM 0 H CYS A 34 -0.114 -0.688 0.507 1.00 0.00 H new ATOM 0 HA CYS A 34 -2.018 -0.591 -1.559 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -2.508 -0.903 1.424 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -3.446 -1.586 0.111 1.00 0.00 H new ATOM 543 N ARG A 35 -3.426 1.333 -1.344 1.00 0.00 N ATOM 544 CA ARG A 35 -4.234 2.537 -1.356 1.00 0.00 C ATOM 545 C ARG A 35 -5.694 2.166 -1.112 1.00 0.00 C ATOM 546 O ARG A 35 -6.177 1.170 -1.655 1.00 0.00 O ATOM 547 CB ARG A 35 -4.083 3.245 -2.707 1.00 0.00 C ATOM 548 CG ARG A 35 -4.974 4.465 -2.887 1.00 0.00 C ATOM 549 CD ARG A 35 -4.575 5.601 -1.959 1.00 0.00 C ATOM 550 NE ARG A 35 -5.453 6.762 -2.113 1.00 0.00 N ATOM 551 CZ ARG A 35 -5.457 7.568 -3.180 1.00 0.00 C ATOM 552 NH1 ARG A 35 -4.567 7.403 -4.153 1.00 0.00 N ATOM 553 NH2 ARG A 35 -6.345 8.547 -3.267 1.00 0.00 N ATOM 0 H ARG A 35 -3.550 0.743 -2.167 1.00 0.00 H new ATOM 0 HA ARG A 35 -3.901 3.213 -0.568 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -3.044 3.550 -2.828 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -4.301 2.532 -3.502 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -4.919 4.805 -3.921 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -6.011 4.188 -2.697 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -4.608 5.255 -0.926 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -3.545 5.894 -2.165 1.00 0.00 H new ATOM 0 HE ARG A 35 -6.105 6.970 -1.356 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -3.874 6.657 -4.089 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -4.577 8.022 -4.964 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -7.026 8.686 -2.520 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -6.348 9.162 -4.081 1.00 0.00 H new ATOM 567 N ARG A 36 -6.391 2.955 -0.301 1.00 0.00 N ATOM 568 CA ARG A 36 -7.795 2.691 -0.012 1.00 0.00 C ATOM 569 C ARG A 36 -8.622 2.769 -1.283 1.00 0.00 C ATOM 570 O ARG A 36 -8.287 3.502 -2.213 1.00 0.00 O ATOM 571 CB ARG A 36 -8.347 3.674 1.018 1.00 0.00 C ATOM 572 CG ARG A 36 -7.841 3.427 2.423 1.00 0.00 C ATOM 573 CD ARG A 36 -8.343 2.104 2.979 1.00 0.00 C ATOM 574 NE ARG A 36 -7.766 1.799 4.290 1.00 0.00 N ATOM 575 CZ ARG A 36 -8.019 2.486 5.408 1.00 0.00 C ATOM 576 NH1 ARG A 36 -8.898 3.480 5.411 1.00 0.00 N ATOM 577 NH2 ARG A 36 -7.398 2.168 6.535 1.00 0.00 N ATOM 0 H ARG A 36 -6.009 3.778 0.165 1.00 0.00 H new ATOM 0 HA ARG A 36 -7.861 1.685 0.402 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -8.082 4.688 0.718 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -9.435 3.615 1.017 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -6.751 3.431 2.423 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -8.163 4.240 3.074 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -9.429 2.135 3.061 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -8.099 1.303 2.281 1.00 0.00 H new ATOM 0 HE ARG A 36 -7.126 1.007 4.354 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -9.390 3.728 4.553 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -9.081 3.996 6.272 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -6.728 1.399 6.549 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -7.591 2.692 7.389 1.00 0.00 H new ATOM 591 N VAL A 37 -9.693 2.006 -1.316 1.00 0.00 N ATOM 592 CA VAL A 37 -10.572 1.974 -2.475 1.00 0.00 C ATOM 593 C VAL A 37 -12.032 1.934 -2.011 1.00 0.00 C ATOM 594 O VAL A 37 -12.894 1.271 -2.593 1.00 0.00 O ATOM 595 CB VAL A 37 -10.222 0.768 -3.390 1.00 0.00 C ATOM 596 CG1 VAL A 37 -10.514 -0.559 -2.702 1.00 0.00 C ATOM 597 CG2 VAL A 37 -10.933 0.863 -4.734 1.00 0.00 C ATOM 0 H VAL A 37 -9.981 1.395 -0.552 1.00 0.00 H new ATOM 0 HA VAL A 37 -10.429 2.878 -3.067 1.00 0.00 H new ATOM 0 HB VAL A 37 -9.150 0.808 -3.582 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -10.257 -1.380 -3.371 1.00 0.00 H new ATOM 0 HG12 VAL A 37 -9.921 -0.635 -1.791 1.00 0.00 H new ATOM 0 HG13 VAL A 37 -11.573 -0.613 -2.451 1.00 0.00 H new ATOM 0 HG21 VAL A 37 -10.665 0.004 -5.349 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -12.011 0.874 -4.575 1.00 0.00 H new ATOM 0 HG23 VAL A 37 -10.632 1.780 -5.241 1.00 0.00 H new ATOM 607 N TRP A 38 -12.294 2.670 -0.942 1.00 0.00 N ATOM 608 CA TRP A 38 -13.618 2.755 -0.365 1.00 0.00 C ATOM 609 C TRP A 38 -14.525 3.612 -1.236 1.00 0.00 C ATOM 610 O TRP A 38 -14.166 4.779 -1.500 1.00 0.00 O ATOM 611 CB TRP A 38 -13.529 3.350 1.040 1.00 0.00 C ATOM 612 CG TRP A 38 -12.882 2.447 2.051 1.00 0.00 C ATOM 613 CD1 TRP A 38 -11.828 1.600 1.853 1.00 0.00 C ATOM 614 CD2 TRP A 38 -13.248 2.314 3.428 1.00 0.00 C ATOM 615 NE1 TRP A 38 -11.522 0.947 3.021 1.00 0.00 N ATOM 616 CE2 TRP A 38 -12.379 1.368 4.001 1.00 0.00 C ATOM 617 CE3 TRP A 38 -14.227 2.903 4.232 1.00 0.00 C ATOM 618 CZ2 TRP A 38 -12.461 0.999 5.340 1.00 0.00 C ATOM 619 CZ3 TRP A 38 -14.307 2.535 5.560 1.00 0.00 C ATOM 620 CH2 TRP A 38 -13.428 1.591 6.103 1.00 0.00 C ATOM 621 OXT TRP A 38 -15.593 3.122 -1.653 1.00 0.00 O ATOM 0 H TRP A 38 -11.591 3.224 -0.453 1.00 0.00 H new ATOM 0 HA TRP A 38 -14.041 1.752 -0.307 1.00 0.00 H new ATOM 0 HB2 TRP A 38 -12.969 4.284 0.992 1.00 0.00 H new ATOM 0 HB3 TRP A 38 -14.534 3.598 1.382 1.00 0.00 H new ATOM 0 HD1 TRP A 38 -11.311 1.464 0.914 1.00 0.00 H new ATOM 0 HE1 TRP A 38 -10.777 0.260 3.139 1.00 0.00 H new ATOM 0 HE3 TRP A 38 -14.909 3.633 3.822 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 -11.784 0.270 5.762 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 -15.061 2.983 6.191 1.00 0.00 H new ATOM 0 HH2 TRP A 38 -13.516 1.325 7.146 1.00 0.00 H new