USER MOD reduce.3.24.130724 H: found=0, std=0, add=294, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 288 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 15 CYS SG : rot 10:sc= 1.26 USER MOD Set 1.2: A 18 CYS SG : rot -63:sc= -0.3 USER MOD Set 1.3: A 35 CYS SG : rot 79:sc= 0.56 USER MOD Set 1.4: A 38 CYS SG : rot 173:sc= 0.0668 USER MOD Set 2.1: A 30 CYS SG : rot 108:sc= 0.666 USER MOD Set 2.2: A 32 HIS : no HD1:sc= -1.47 K(o=0.052,f=-1.4) USER MOD Set 2.3: A 56 CYS SG : rot 158:sc= 0.716 USER MOD Set 2.4: A 59 CYS SG : rot -36:sc= 0.139 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot 180:sc= 0.0628 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 40 THR OG1 : rot 91:sc= 1.21 USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD Single : A 55 SER OG : rot 43:sc= 0.0334 USER MOD Single : A 62 SER OG : rot 180:sc= -0.0502 USER MOD Single : A 63 TYR OH : rot 0:sc= -0.763 USER MOD Single : A 64 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 128 N GLU A 12 15.023 -1.347 2.013 1.00 0.00 N ATOM 129 CA GLU A 12 13.697 -1.916 2.226 1.00 0.00 C ATOM 130 C GLU A 12 13.026 -2.245 0.896 1.00 0.00 C ATOM 131 O GLU A 12 11.871 -1.886 0.665 1.00 0.00 O ATOM 132 CB GLU A 12 12.824 -0.946 3.024 1.00 0.00 C ATOM 133 CG GLU A 12 13.129 -0.935 4.513 1.00 0.00 C ATOM 134 CD GLU A 12 12.562 0.282 5.216 1.00 0.00 C ATOM 135 OE1 GLU A 12 11.366 0.255 5.577 1.00 0.00 O ATOM 136 OE2 GLU A 12 13.312 1.262 5.405 1.00 0.00 O ATOM 0 HA GLU A 12 13.813 -2.840 2.793 1.00 0.00 H new ATOM 0 HB2 GLU A 12 12.958 0.060 2.627 1.00 0.00 H new ATOM 0 HB3 GLU A 12 11.776 -1.210 2.878 1.00 0.00 H new ATOM 0 HG2 GLU A 12 12.721 -1.837 4.970 1.00 0.00 H new ATOM 0 HG3 GLU A 12 14.209 -0.964 4.659 1.00 0.00 H new ATOM 143 N VAL A 13 13.758 -2.932 0.024 1.00 0.00 N ATOM 144 CA VAL A 13 13.235 -3.310 -1.283 1.00 0.00 C ATOM 145 C VAL A 13 12.775 -4.764 -1.291 1.00 0.00 C ATOM 146 O VAL A 13 13.125 -5.533 -2.187 1.00 0.00 O ATOM 147 CB VAL A 13 14.288 -3.110 -2.389 1.00 0.00 C ATOM 148 CG1 VAL A 13 14.607 -1.633 -2.561 1.00 0.00 C ATOM 149 CG2 VAL A 13 15.548 -3.903 -2.074 1.00 0.00 C ATOM 0 H VAL A 13 14.715 -3.238 0.200 1.00 0.00 H new ATOM 0 HA VAL A 13 12.382 -2.661 -1.482 1.00 0.00 H new ATOM 0 HB VAL A 13 13.878 -3.481 -3.329 1.00 0.00 H new ATOM 0 HG11 VAL A 13 15.353 -1.511 -3.347 1.00 0.00 H new ATOM 0 HG12 VAL A 13 13.700 -1.094 -2.835 1.00 0.00 H new ATOM 0 HG13 VAL A 13 14.997 -1.234 -1.625 1.00 0.00 H new ATOM 0 HG21 VAL A 13 16.281 -3.750 -2.866 1.00 0.00 H new ATOM 0 HG22 VAL A 13 15.963 -3.565 -1.125 1.00 0.00 H new ATOM 0 HG23 VAL A 13 15.303 -4.963 -2.006 1.00 0.00 H new ATOM 159 N THR A 14 11.988 -5.136 -0.286 1.00 0.00 N ATOM 160 CA THR A 14 11.481 -6.498 -0.176 1.00 0.00 C ATOM 161 C THR A 14 10.060 -6.512 0.377 1.00 0.00 C ATOM 162 O THR A 14 9.816 -6.074 1.502 1.00 0.00 O ATOM 163 CB THR A 14 12.381 -7.361 0.729 1.00 0.00 C ATOM 164 OG1 THR A 14 13.135 -6.524 1.612 1.00 0.00 O ATOM 165 CG2 THR A 14 13.328 -8.212 -0.104 1.00 0.00 C ATOM 0 H THR A 14 11.688 -4.513 0.464 1.00 0.00 H new ATOM 0 HA THR A 14 11.481 -6.918 -1.182 1.00 0.00 H new ATOM 0 HB THR A 14 11.743 -8.023 1.314 1.00 0.00 H new ATOM 0 HG1 THR A 14 13.703 -7.081 2.185 1.00 0.00 H new ATOM 0 HG21 THR A 14 13.953 -8.813 0.556 1.00 0.00 H new ATOM 0 HG22 THR A 14 12.750 -8.869 -0.754 1.00 0.00 H new ATOM 0 HG23 THR A 14 13.960 -7.564 -0.712 1.00 0.00 H new ATOM 173 N CYS A 15 9.126 -7.019 -0.419 1.00 0.00 N ATOM 174 CA CYS A 15 7.728 -7.092 -0.010 1.00 0.00 C ATOM 175 C CYS A 15 7.597 -7.747 1.362 1.00 0.00 C ATOM 176 O CYS A 15 7.798 -8.950 1.525 1.00 0.00 O ATOM 177 CB CYS A 15 6.913 -7.874 -1.041 1.00 0.00 C ATOM 178 SG CYS A 15 5.109 -7.720 -0.835 1.00 0.00 S ATOM 0 H CYS A 15 9.311 -7.386 -1.352 1.00 0.00 H new ATOM 0 HA CYS A 15 7.340 -6.075 0.053 1.00 0.00 H new ATOM 0 HB2 CYS A 15 7.185 -7.531 -2.039 1.00 0.00 H new ATOM 0 HB3 CYS A 15 7.186 -8.928 -0.981 1.00 0.00 H new ATOM 0 HG CYS A 15 4.850 -6.793 0.039 1.00 0.00 H new ATOM 183 N PRO A 16 7.250 -6.936 2.373 1.00 0.00 N ATOM 184 CA PRO A 16 7.082 -7.415 3.749 1.00 0.00 C ATOM 185 C PRO A 16 5.853 -8.302 3.909 1.00 0.00 C ATOM 186 O PRO A 16 5.651 -8.916 4.957 1.00 0.00 O ATOM 187 CB PRO A 16 6.919 -6.124 4.556 1.00 0.00 C ATOM 188 CG PRO A 16 6.387 -5.132 3.580 1.00 0.00 C ATOM 189 CD PRO A 16 6.994 -5.491 2.251 1.00 0.00 C ATOM 0 HA PRO A 16 7.921 -8.032 4.071 1.00 0.00 H new ATOM 0 HB2 PRO A 16 6.234 -6.264 5.392 1.00 0.00 H new ATOM 0 HB3 PRO A 16 7.870 -5.796 4.975 1.00 0.00 H new ATOM 0 HG2 PRO A 16 5.299 -5.173 3.536 1.00 0.00 H new ATOM 0 HG3 PRO A 16 6.656 -4.116 3.870 1.00 0.00 H new ATOM 0 HD2 PRO A 16 6.316 -5.271 1.427 1.00 0.00 H new ATOM 0 HD3 PRO A 16 7.912 -4.934 2.065 1.00 0.00 H new ATOM 197 N ILE A 17 5.035 -8.366 2.863 1.00 0.00 N ATOM 198 CA ILE A 17 3.826 -9.180 2.888 1.00 0.00 C ATOM 199 C ILE A 17 4.140 -10.639 2.577 1.00 0.00 C ATOM 200 O ILE A 17 4.035 -11.507 3.445 1.00 0.00 O ATOM 201 CB ILE A 17 2.780 -8.665 1.881 1.00 0.00 C ATOM 202 CG1 ILE A 17 2.530 -7.171 2.091 1.00 0.00 C ATOM 203 CG2 ILE A 17 1.483 -9.449 2.018 1.00 0.00 C ATOM 204 CD1 ILE A 17 1.634 -6.555 1.040 1.00 0.00 C ATOM 0 H ILE A 17 5.188 -7.864 1.988 1.00 0.00 H new ATOM 0 HA ILE A 17 3.416 -9.106 3.895 1.00 0.00 H new ATOM 0 HB ILE A 17 3.166 -8.811 0.872 1.00 0.00 H new ATOM 0 HG12 ILE A 17 2.081 -7.020 3.073 1.00 0.00 H new ATOM 0 HG13 ILE A 17 3.486 -6.648 2.094 1.00 0.00 H new ATOM 0 HG21 ILE A 17 0.754 -9.074 1.300 1.00 0.00 H new ATOM 0 HG22 ILE A 17 1.674 -10.504 1.824 1.00 0.00 H new ATOM 0 HG23 ILE A 17 1.092 -9.331 3.028 1.00 0.00 H new ATOM 0 HD11 ILE A 17 1.500 -5.494 1.252 1.00 0.00 H new ATOM 0 HD12 ILE A 17 2.091 -6.674 0.057 1.00 0.00 H new ATOM 0 HD13 ILE A 17 0.664 -7.052 1.052 1.00 0.00 H new ATOM 216 N CYS A 18 4.527 -10.904 1.334 1.00 0.00 N ATOM 217 CA CYS A 18 4.858 -12.258 0.907 1.00 0.00 C ATOM 218 C CYS A 18 6.285 -12.621 1.308 1.00 0.00 C ATOM 219 O CYS A 18 6.644 -13.797 1.373 1.00 0.00 O ATOM 220 CB CYS A 18 4.692 -12.392 -0.608 1.00 0.00 C ATOM 221 SG CYS A 18 5.727 -11.245 -1.574 1.00 0.00 S ATOM 0 H CYS A 18 4.619 -10.198 0.604 1.00 0.00 H new ATOM 0 HA CYS A 18 4.174 -12.947 1.403 1.00 0.00 H new ATOM 0 HB2 CYS A 18 4.932 -13.414 -0.900 1.00 0.00 H new ATOM 0 HB3 CYS A 18 3.646 -12.224 -0.864 1.00 0.00 H new ATOM 0 HG CYS A 18 5.380 -10.020 -1.310 1.00 0.00 H new ATOM 226 N LEU A 19 7.095 -11.603 1.576 1.00 0.00 N ATOM 227 CA LEU A 19 8.484 -11.813 1.971 1.00 0.00 C ATOM 228 C LEU A 19 9.273 -12.484 0.851 1.00 0.00 C ATOM 229 O LEU A 19 9.389 -13.708 0.808 1.00 0.00 O ATOM 230 CB LEU A 19 8.550 -12.667 3.239 1.00 0.00 C ATOM 231 CG LEU A 19 7.637 -12.236 4.387 1.00 0.00 C ATOM 232 CD1 LEU A 19 7.549 -13.330 5.439 1.00 0.00 C ATOM 233 CD2 LEU A 19 8.134 -10.937 5.005 1.00 0.00 C ATOM 0 H LEU A 19 6.814 -10.624 1.527 1.00 0.00 H new ATOM 0 HA LEU A 19 8.930 -10.839 2.172 1.00 0.00 H new ATOM 0 HB2 LEU A 19 8.305 -13.695 2.973 1.00 0.00 H new ATOM 0 HB3 LEU A 19 9.579 -12.667 3.600 1.00 0.00 H new ATOM 0 HG LEU A 19 6.638 -12.065 3.986 1.00 0.00 H new ATOM 0 HD11 LEU A 19 6.895 -13.005 6.248 1.00 0.00 H new ATOM 0 HD12 LEU A 19 7.146 -14.237 4.988 1.00 0.00 H new ATOM 0 HD13 LEU A 19 8.543 -13.534 5.836 1.00 0.00 H new ATOM 0 HD21 LEU A 19 7.472 -10.645 5.820 1.00 0.00 H new ATOM 0 HD22 LEU A 19 9.143 -11.080 5.391 1.00 0.00 H new ATOM 0 HD23 LEU A 19 8.143 -10.154 4.247 1.00 0.00 H new ATOM 245 N GLU A 20 9.815 -11.672 -0.051 1.00 0.00 N ATOM 246 CA GLU A 20 10.595 -12.188 -1.171 1.00 0.00 C ATOM 247 C GLU A 20 11.367 -11.066 -1.859 1.00 0.00 C ATOM 248 O GLU A 20 11.372 -9.925 -1.395 1.00 0.00 O ATOM 249 CB GLU A 20 9.680 -12.885 -2.180 1.00 0.00 C ATOM 250 CG GLU A 20 8.857 -11.924 -3.021 1.00 0.00 C ATOM 251 CD GLU A 20 7.754 -12.622 -3.792 1.00 0.00 C ATOM 252 OE1 GLU A 20 7.514 -13.820 -3.533 1.00 0.00 O ATOM 253 OE2 GLU A 20 7.131 -11.970 -4.656 1.00 0.00 O ATOM 0 H GLU A 20 9.729 -10.656 -0.029 1.00 0.00 H new ATOM 0 HA GLU A 20 11.310 -12.911 -0.780 1.00 0.00 H new ATOM 0 HB2 GLU A 20 10.287 -13.504 -2.841 1.00 0.00 H new ATOM 0 HB3 GLU A 20 9.007 -13.554 -1.645 1.00 0.00 H new ATOM 0 HG2 GLU A 20 8.418 -11.165 -2.374 1.00 0.00 H new ATOM 0 HG3 GLU A 20 9.513 -11.406 -3.721 1.00 0.00 H new ATOM 260 N LEU A 21 12.020 -11.398 -2.967 1.00 0.00 N ATOM 261 CA LEU A 21 12.797 -10.420 -3.720 1.00 0.00 C ATOM 262 C LEU A 21 11.910 -9.654 -4.696 1.00 0.00 C ATOM 263 O LEU A 21 11.169 -10.252 -5.478 1.00 0.00 O ATOM 264 CB LEU A 21 13.930 -11.113 -4.478 1.00 0.00 C ATOM 265 CG LEU A 21 14.807 -10.211 -5.347 1.00 0.00 C ATOM 266 CD1 LEU A 21 15.600 -9.244 -4.482 1.00 0.00 C ATOM 267 CD2 LEU A 21 15.741 -11.046 -6.211 1.00 0.00 C ATOM 0 H LEU A 21 12.027 -12.338 -3.364 1.00 0.00 H new ATOM 0 HA LEU A 21 13.224 -9.710 -3.012 1.00 0.00 H new ATOM 0 HB2 LEU A 21 14.569 -11.618 -3.754 1.00 0.00 H new ATOM 0 HB3 LEU A 21 13.496 -11.885 -5.113 1.00 0.00 H new ATOM 0 HG LEU A 21 14.159 -9.631 -6.004 1.00 0.00 H new ATOM 0 HD11 LEU A 21 16.218 -8.610 -5.118 1.00 0.00 H new ATOM 0 HD12 LEU A 21 14.913 -8.622 -3.908 1.00 0.00 H new ATOM 0 HD13 LEU A 21 16.238 -9.806 -3.799 1.00 0.00 H new ATOM 0 HD21 LEU A 21 16.357 -10.387 -6.823 1.00 0.00 H new ATOM 0 HD22 LEU A 21 16.382 -11.653 -5.572 1.00 0.00 H new ATOM 0 HD23 LEU A 21 15.153 -11.697 -6.858 1.00 0.00 H new ATOM 279 N LEU A 22 11.991 -8.329 -4.648 1.00 0.00 N ATOM 280 CA LEU A 22 11.197 -7.481 -5.530 1.00 0.00 C ATOM 281 C LEU A 22 11.894 -7.290 -6.874 1.00 0.00 C ATOM 282 O LEU A 22 13.007 -6.769 -6.940 1.00 0.00 O ATOM 283 CB LEU A 22 10.947 -6.122 -4.874 1.00 0.00 C ATOM 284 CG LEU A 22 9.944 -6.108 -3.720 1.00 0.00 C ATOM 285 CD1 LEU A 22 9.912 -4.740 -3.058 1.00 0.00 C ATOM 286 CD2 LEU A 22 8.558 -6.498 -4.213 1.00 0.00 C ATOM 0 H LEU A 22 12.599 -7.818 -4.007 1.00 0.00 H new ATOM 0 HA LEU A 22 10.241 -7.974 -5.704 1.00 0.00 H new ATOM 0 HB2 LEU A 22 11.899 -5.738 -4.507 1.00 0.00 H new ATOM 0 HB3 LEU A 22 10.598 -5.430 -5.640 1.00 0.00 H new ATOM 0 HG LEU A 22 10.262 -6.840 -2.978 1.00 0.00 H new ATOM 0 HD11 LEU A 22 9.193 -4.749 -2.239 1.00 0.00 H new ATOM 0 HD12 LEU A 22 10.902 -4.501 -2.669 1.00 0.00 H new ATOM 0 HD13 LEU A 22 9.619 -3.988 -3.791 1.00 0.00 H new ATOM 0 HD21 LEU A 22 7.857 -6.483 -3.378 1.00 0.00 H new ATOM 0 HD22 LEU A 22 8.230 -5.791 -4.975 1.00 0.00 H new ATOM 0 HD23 LEU A 22 8.592 -7.500 -4.640 1.00 0.00 H new ATOM 298 N THR A 23 11.229 -7.714 -7.944 1.00 0.00 N ATOM 299 CA THR A 23 11.783 -7.589 -9.287 1.00 0.00 C ATOM 300 C THR A 23 11.368 -6.271 -9.932 1.00 0.00 C ATOM 301 O THR A 23 12.197 -5.559 -10.497 1.00 0.00 O ATOM 302 CB THR A 23 11.336 -8.753 -10.190 1.00 0.00 C ATOM 303 OG1 THR A 23 10.049 -9.227 -9.777 1.00 0.00 O ATOM 304 CG2 THR A 23 12.342 -9.893 -10.141 1.00 0.00 C ATOM 0 H THR A 23 10.306 -8.147 -7.907 1.00 0.00 H new ATOM 0 HA THR A 23 12.868 -7.615 -9.185 1.00 0.00 H new ATOM 0 HB THR A 23 11.276 -8.387 -11.215 1.00 0.00 H new ATOM 0 HG1 THR A 23 9.771 -9.966 -10.357 1.00 0.00 H new ATOM 0 HG21 THR A 23 12.005 -10.704 -10.787 1.00 0.00 H new ATOM 0 HG22 THR A 23 13.313 -9.536 -10.484 1.00 0.00 H new ATOM 0 HG23 THR A 23 12.430 -10.257 -9.117 1.00 0.00 H new ATOM 312 N GLU A 24 10.081 -5.954 -9.843 1.00 0.00 N ATOM 313 CA GLU A 24 9.557 -4.721 -10.419 1.00 0.00 C ATOM 314 C GLU A 24 8.267 -4.299 -9.721 1.00 0.00 C ATOM 315 O GLU A 24 7.180 -4.334 -10.297 1.00 0.00 O ATOM 316 CB GLU A 24 9.304 -4.899 -11.918 1.00 0.00 C ATOM 317 CG GLU A 24 10.542 -4.689 -12.773 1.00 0.00 C ATOM 318 CD GLU A 24 10.205 -4.323 -14.206 1.00 0.00 C ATOM 319 OE1 GLU A 24 9.213 -4.864 -14.738 1.00 0.00 O ATOM 320 OE2 GLU A 24 10.933 -3.497 -14.795 1.00 0.00 O ATOM 0 H GLU A 24 9.382 -6.533 -9.378 1.00 0.00 H new ATOM 0 HA GLU A 24 10.301 -3.938 -10.274 1.00 0.00 H new ATOM 0 HB2 GLU A 24 8.916 -5.902 -12.096 1.00 0.00 H new ATOM 0 HB3 GLU A 24 8.532 -4.198 -12.233 1.00 0.00 H new ATOM 0 HG2 GLU A 24 11.153 -3.900 -12.334 1.00 0.00 H new ATOM 0 HG3 GLU A 24 11.143 -5.598 -12.766 1.00 0.00 H new ATOM 327 N PRO A 25 8.390 -3.890 -8.450 1.00 0.00 N ATOM 328 CA PRO A 25 7.245 -3.453 -7.645 1.00 0.00 C ATOM 329 C PRO A 25 6.676 -2.121 -8.121 1.00 0.00 C ATOM 330 O PRO A 25 7.143 -1.552 -9.109 1.00 0.00 O ATOM 331 CB PRO A 25 7.833 -3.311 -6.239 1.00 0.00 C ATOM 332 CG PRO A 25 9.285 -3.057 -6.460 1.00 0.00 C ATOM 333 CD PRO A 25 9.655 -3.822 -7.700 1.00 0.00 C ATOM 0 HA PRO A 25 6.413 -4.155 -7.705 1.00 0.00 H new ATOM 0 HB2 PRO A 25 7.366 -2.490 -5.695 1.00 0.00 H new ATOM 0 HB3 PRO A 25 7.674 -4.214 -5.650 1.00 0.00 H new ATOM 0 HG2 PRO A 25 9.480 -1.992 -6.586 1.00 0.00 H new ATOM 0 HG3 PRO A 25 9.874 -3.390 -5.606 1.00 0.00 H new ATOM 0 HD2 PRO A 25 10.433 -3.313 -8.269 1.00 0.00 H new ATOM 0 HD3 PRO A 25 10.034 -4.816 -7.461 1.00 0.00 H new ATOM 341 N LEU A 26 5.665 -1.628 -7.414 1.00 0.00 N ATOM 342 CA LEU A 26 5.032 -0.362 -7.764 1.00 0.00 C ATOM 343 C LEU A 26 5.457 0.744 -6.803 1.00 0.00 C ATOM 344 O LEU A 26 6.321 0.541 -5.951 1.00 0.00 O ATOM 345 CB LEU A 26 3.510 -0.509 -7.750 1.00 0.00 C ATOM 346 CG LEU A 26 2.932 -1.599 -8.654 1.00 0.00 C ATOM 347 CD1 LEU A 26 1.469 -1.846 -8.323 1.00 0.00 C ATOM 348 CD2 LEU A 26 3.093 -1.218 -10.118 1.00 0.00 C ATOM 0 H LEU A 26 5.266 -2.086 -6.595 1.00 0.00 H new ATOM 0 HA LEU A 26 5.355 -0.088 -8.768 1.00 0.00 H new ATOM 0 HB2 LEU A 26 3.194 -0.709 -6.726 1.00 0.00 H new ATOM 0 HB3 LEU A 26 3.070 0.446 -8.039 1.00 0.00 H new ATOM 0 HG LEU A 26 3.484 -2.522 -8.477 1.00 0.00 H new ATOM 0 HD11 LEU A 26 1.075 -2.624 -8.976 1.00 0.00 H new ATOM 0 HD12 LEU A 26 1.380 -2.164 -7.284 1.00 0.00 H new ATOM 0 HD13 LEU A 26 0.902 -0.927 -8.471 1.00 0.00 H new ATOM 0 HD21 LEU A 26 2.676 -2.005 -10.747 1.00 0.00 H new ATOM 0 HD22 LEU A 26 2.567 -0.283 -10.311 1.00 0.00 H new ATOM 0 HD23 LEU A 26 4.151 -1.093 -10.347 1.00 0.00 H new ATOM 360 N SER A 27 4.841 1.913 -6.944 1.00 0.00 N ATOM 361 CA SER A 27 5.156 3.051 -6.089 1.00 0.00 C ATOM 362 C SER A 27 3.884 3.667 -5.513 1.00 0.00 C ATOM 363 O SER A 27 3.024 4.150 -6.252 1.00 0.00 O ATOM 364 CB SER A 27 5.935 4.107 -6.876 1.00 0.00 C ATOM 365 OG SER A 27 7.329 3.856 -6.823 1.00 0.00 O ATOM 0 H SER A 27 4.121 2.097 -7.642 1.00 0.00 H new ATOM 0 HA SER A 27 5.772 2.694 -5.264 1.00 0.00 H new ATOM 0 HB2 SER A 27 5.602 4.111 -7.914 1.00 0.00 H new ATOM 0 HB3 SER A 27 5.725 5.096 -6.470 1.00 0.00 H new ATOM 0 HG SER A 27 7.805 4.543 -7.335 1.00 0.00 H new ATOM 371 N LEU A 28 3.771 3.645 -4.190 1.00 0.00 N ATOM 372 CA LEU A 28 2.604 4.201 -3.513 1.00 0.00 C ATOM 373 C LEU A 28 2.815 5.676 -3.186 1.00 0.00 C ATOM 374 O LEU A 28 3.778 6.292 -3.644 1.00 0.00 O ATOM 375 CB LEU A 28 2.315 3.419 -2.230 1.00 0.00 C ATOM 376 CG LEU A 28 2.530 1.907 -2.302 1.00 0.00 C ATOM 377 CD1 LEU A 28 2.159 1.251 -0.981 1.00 0.00 C ATOM 378 CD2 LEU A 28 1.720 1.307 -3.443 1.00 0.00 C ATOM 0 H LEU A 28 4.472 3.249 -3.565 1.00 0.00 H new ATOM 0 HA LEU A 28 1.750 4.116 -4.185 1.00 0.00 H new ATOM 0 HB2 LEU A 28 2.946 3.818 -1.435 1.00 0.00 H new ATOM 0 HB3 LEU A 28 1.281 3.605 -1.940 1.00 0.00 H new ATOM 0 HG LEU A 28 3.586 1.719 -2.494 1.00 0.00 H new ATOM 0 HD11 LEU A 28 2.319 0.175 -1.052 1.00 0.00 H new ATOM 0 HD12 LEU A 28 2.782 1.659 -0.185 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.110 1.448 -0.759 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.885 0.230 -3.479 1.00 0.00 H new ATOM 0 HD22 LEU A 28 0.661 1.506 -3.281 1.00 0.00 H new ATOM 0 HD23 LEU A 28 2.034 1.754 -4.386 1.00 0.00 H new ATOM 390 N ASP A 29 1.910 6.235 -2.391 1.00 0.00 N ATOM 391 CA ASP A 29 1.999 7.637 -2.000 1.00 0.00 C ATOM 392 C ASP A 29 2.258 7.769 -0.502 1.00 0.00 C ATOM 393 O ASP A 29 1.955 8.797 0.104 1.00 0.00 O ATOM 394 CB ASP A 29 0.713 8.375 -2.374 1.00 0.00 C ATOM 395 CG ASP A 29 -0.404 8.135 -1.376 1.00 0.00 C ATOM 396 OD1 ASP A 29 -0.443 7.037 -0.782 1.00 0.00 O ATOM 397 OD2 ASP A 29 -1.238 9.045 -1.190 1.00 0.00 O ATOM 0 H ASP A 29 1.107 5.739 -2.005 1.00 0.00 H new ATOM 0 HA ASP A 29 2.836 8.085 -2.536 1.00 0.00 H new ATOM 0 HB2 ASP A 29 0.916 9.444 -2.437 1.00 0.00 H new ATOM 0 HB3 ASP A 29 0.388 8.053 -3.363 1.00 0.00 H new ATOM 402 N CYS A 30 2.820 6.720 0.090 1.00 0.00 N ATOM 403 CA CYS A 30 3.119 6.716 1.517 1.00 0.00 C ATOM 404 C CYS A 30 4.621 6.596 1.758 1.00 0.00 C ATOM 405 O CYS A 30 5.133 7.040 2.785 1.00 0.00 O ATOM 406 CB CYS A 30 2.387 5.565 2.210 1.00 0.00 C ATOM 407 SG CYS A 30 3.024 3.914 1.781 1.00 0.00 S ATOM 0 H CYS A 30 3.078 5.862 -0.397 1.00 0.00 H new ATOM 0 HA CYS A 30 2.776 7.661 1.937 1.00 0.00 H new ATOM 0 HB2 CYS A 30 2.458 5.701 3.289 1.00 0.00 H new ATOM 0 HB3 CYS A 30 1.329 5.613 1.951 1.00 0.00 H new ATOM 0 HG CYS A 30 3.668 3.420 2.797 1.00 0.00 H new ATOM 412 N GLY A 31 5.322 5.993 0.802 1.00 0.00 N ATOM 413 CA GLY A 31 6.758 5.825 0.929 1.00 0.00 C ATOM 414 C GLY A 31 7.165 4.369 1.022 1.00 0.00 C ATOM 415 O GLY A 31 8.189 4.040 1.623 1.00 0.00 O ATOM 0 H GLY A 31 4.921 5.618 -0.058 1.00 0.00 H new ATOM 0 HA2 GLY A 31 7.251 6.283 0.072 1.00 0.00 H new ATOM 0 HA3 GLY A 31 7.105 6.354 1.817 1.00 0.00 H new ATOM 419 N HIS A 32 6.362 3.492 0.428 1.00 0.00 N ATOM 420 CA HIS A 32 6.645 2.061 0.448 1.00 0.00 C ATOM 421 C HIS A 32 6.489 1.457 -0.945 1.00 0.00 C ATOM 422 O HIS A 32 6.191 2.163 -1.908 1.00 0.00 O ATOM 423 CB HIS A 32 5.715 1.349 1.431 1.00 0.00 C ATOM 424 CG HIS A 32 5.931 1.751 2.858 1.00 0.00 C ATOM 425 ND1 HIS A 32 4.921 1.770 3.796 1.00 0.00 N ATOM 426 CD2 HIS A 32 7.051 2.150 3.505 1.00 0.00 C ATOM 427 CE1 HIS A 32 5.409 2.164 4.958 1.00 0.00 C ATOM 428 NE2 HIS A 32 6.700 2.400 4.809 1.00 0.00 N ATOM 0 H HIS A 32 5.511 3.747 -0.073 1.00 0.00 H new ATOM 0 HA HIS A 32 7.677 1.925 0.771 1.00 0.00 H new ATOM 0 HB2 HIS A 32 4.681 1.557 1.156 1.00 0.00 H new ATOM 0 HB3 HIS A 32 5.859 0.272 1.340 1.00 0.00 H new ATOM 0 HD2 HIS A 32 8.037 2.253 3.076 1.00 0.00 H new ATOM 0 HE1 HIS A 32 4.848 2.274 5.874 1.00 0.00 H new ATOM 0 HE2 HIS A 32 7.333 2.717 5.543 1.00 0.00 H new ATOM 436 N SER A 33 6.694 0.147 -1.043 1.00 0.00 N ATOM 437 CA SER A 33 6.582 -0.550 -2.319 1.00 0.00 C ATOM 438 C SER A 33 6.266 -2.027 -2.104 1.00 0.00 C ATOM 439 O SER A 33 6.801 -2.663 -1.195 1.00 0.00 O ATOM 440 CB SER A 33 7.877 -0.405 -3.119 1.00 0.00 C ATOM 441 OG SER A 33 9.006 -0.725 -2.325 1.00 0.00 O ATOM 0 H SER A 33 6.938 -0.452 -0.255 1.00 0.00 H new ATOM 0 HA SER A 33 5.764 -0.099 -2.881 1.00 0.00 H new ATOM 0 HB2 SER A 33 7.845 -1.059 -3.991 1.00 0.00 H new ATOM 0 HB3 SER A 33 7.967 0.616 -3.489 1.00 0.00 H new ATOM 0 HG SER A 33 9.821 -0.626 -2.860 1.00 0.00 H new ATOM 447 N LEU A 34 5.393 -2.568 -2.947 1.00 0.00 N ATOM 448 CA LEU A 34 5.004 -3.970 -2.851 1.00 0.00 C ATOM 449 C LEU A 34 4.845 -4.588 -4.237 1.00 0.00 C ATOM 450 O LEU A 34 5.147 -3.954 -5.248 1.00 0.00 O ATOM 451 CB LEU A 34 3.697 -4.105 -2.067 1.00 0.00 C ATOM 452 CG LEU A 34 3.557 -3.210 -0.835 1.00 0.00 C ATOM 453 CD1 LEU A 34 2.119 -3.201 -0.342 1.00 0.00 C ATOM 454 CD2 LEU A 34 4.498 -3.672 0.268 1.00 0.00 C ATOM 0 H LEU A 34 4.941 -2.056 -3.705 1.00 0.00 H new ATOM 0 HA LEU A 34 5.794 -4.505 -2.324 1.00 0.00 H new ATOM 0 HB2 LEU A 34 2.868 -3.892 -2.742 1.00 0.00 H new ATOM 0 HB3 LEU A 34 3.592 -5.143 -1.751 1.00 0.00 H new ATOM 0 HG LEU A 34 3.829 -2.192 -1.116 1.00 0.00 H new ATOM 0 HD11 LEU A 34 2.039 -2.559 0.535 1.00 0.00 H new ATOM 0 HD12 LEU A 34 1.467 -2.823 -1.129 1.00 0.00 H new ATOM 0 HD13 LEU A 34 1.819 -4.215 -0.078 1.00 0.00 H new ATOM 0 HD21 LEU A 34 4.385 -3.024 1.137 1.00 0.00 H new ATOM 0 HD22 LEU A 34 4.257 -4.698 0.546 1.00 0.00 H new ATOM 0 HD23 LEU A 34 5.527 -3.625 -0.088 1.00 0.00 H new ATOM 466 N CYS A 35 4.368 -5.827 -4.275 1.00 0.00 N ATOM 467 CA CYS A 35 4.167 -6.530 -5.536 1.00 0.00 C ATOM 468 C CYS A 35 2.821 -6.164 -6.155 1.00 0.00 C ATOM 469 O CYS A 35 1.881 -5.799 -5.449 1.00 0.00 O ATOM 470 CB CYS A 35 4.246 -8.043 -5.319 1.00 0.00 C ATOM 471 SG CYS A 35 5.686 -8.579 -4.340 1.00 0.00 S ATOM 0 H CYS A 35 4.113 -6.365 -3.447 1.00 0.00 H new ATOM 0 HA CYS A 35 4.957 -6.226 -6.222 1.00 0.00 H new ATOM 0 HB2 CYS A 35 3.336 -8.376 -4.819 1.00 0.00 H new ATOM 0 HB3 CYS A 35 4.276 -8.538 -6.290 1.00 0.00 H new ATOM 0 HG CYS A 35 5.453 -8.375 -3.078 1.00 0.00 H new ATOM 476 N ARG A 36 2.737 -6.265 -7.477 1.00 0.00 N ATOM 477 CA ARG A 36 1.507 -5.943 -8.191 1.00 0.00 C ATOM 478 C ARG A 36 0.395 -6.924 -7.828 1.00 0.00 C ATOM 479 O ARG A 36 -0.787 -6.590 -7.897 1.00 0.00 O ATOM 480 CB ARG A 36 1.748 -5.966 -9.702 1.00 0.00 C ATOM 481 CG ARG A 36 0.476 -5.833 -10.524 1.00 0.00 C ATOM 482 CD ARG A 36 -0.006 -7.184 -11.027 1.00 0.00 C ATOM 483 NE ARG A 36 -1.458 -7.223 -11.183 1.00 0.00 N ATOM 484 CZ ARG A 36 -2.118 -8.276 -11.654 1.00 0.00 C ATOM 485 NH1 ARG A 36 -1.460 -9.369 -12.012 1.00 0.00 N ATOM 486 NH2 ARG A 36 -3.439 -8.235 -11.767 1.00 0.00 N ATOM 0 H ARG A 36 3.506 -6.567 -8.076 1.00 0.00 H new ATOM 0 HA ARG A 36 1.196 -4.941 -7.895 1.00 0.00 H new ATOM 0 HB2 ARG A 36 2.427 -5.155 -9.965 1.00 0.00 H new ATOM 0 HB3 ARG A 36 2.246 -6.898 -9.968 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -0.303 -5.370 -9.918 1.00 0.00 H new ATOM 0 HG3 ARG A 36 0.657 -5.171 -11.371 1.00 0.00 H new ATOM 0 HD2 ARG A 36 0.468 -7.405 -11.984 1.00 0.00 H new ATOM 0 HD3 ARG A 36 0.305 -7.962 -10.330 1.00 0.00 H new ATOM 0 HE ARG A 36 -1.994 -6.397 -10.916 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -0.444 -9.404 -11.926 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -1.969 -10.176 -12.373 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -3.949 -7.395 -11.492 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -3.945 -9.043 -12.129 1.00 0.00 H new ATOM 500 N ALA A 37 0.784 -8.134 -7.440 1.00 0.00 N ATOM 501 CA ALA A 37 -0.179 -9.162 -7.065 1.00 0.00 C ATOM 502 C ALA A 37 -0.630 -8.989 -5.618 1.00 0.00 C ATOM 503 O ALA A 37 -1.826 -8.999 -5.325 1.00 0.00 O ATOM 504 CB ALA A 37 0.419 -10.546 -7.271 1.00 0.00 C ATOM 0 H ALA A 37 1.759 -8.426 -7.377 1.00 0.00 H new ATOM 0 HA ALA A 37 -1.054 -9.057 -7.707 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -0.311 -11.304 -6.987 1.00 0.00 H new ATOM 0 HB2 ALA A 37 0.686 -10.675 -8.320 1.00 0.00 H new ATOM 0 HB3 ALA A 37 1.311 -10.652 -6.654 1.00 0.00 H new ATOM 510 N CYS A 38 0.334 -8.830 -4.718 1.00 0.00 N ATOM 511 CA CYS A 38 0.036 -8.656 -3.301 1.00 0.00 C ATOM 512 C CYS A 38 -0.958 -7.517 -3.090 1.00 0.00 C ATOM 513 O CYS A 38 -1.760 -7.545 -2.156 1.00 0.00 O ATOM 514 CB CYS A 38 1.321 -8.377 -2.519 1.00 0.00 C ATOM 515 SG CYS A 38 2.508 -9.759 -2.522 1.00 0.00 S ATOM 0 H CYS A 38 1.328 -8.818 -4.944 1.00 0.00 H new ATOM 0 HA CYS A 38 -0.412 -9.579 -2.933 1.00 0.00 H new ATOM 0 HB2 CYS A 38 1.805 -7.495 -2.939 1.00 0.00 H new ATOM 0 HB3 CYS A 38 1.061 -8.137 -1.488 1.00 0.00 H new ATOM 0 HG CYS A 38 3.620 -9.377 -1.967 1.00 0.00 H new ATOM 520 N ILE A 39 -0.898 -6.518 -3.964 1.00 0.00 N ATOM 521 CA ILE A 39 -1.794 -5.371 -3.874 1.00 0.00 C ATOM 522 C ILE A 39 -3.172 -5.705 -4.434 1.00 0.00 C ATOM 523 O ILE A 39 -4.191 -5.231 -3.930 1.00 0.00 O ATOM 524 CB ILE A 39 -1.227 -4.154 -4.629 1.00 0.00 C ATOM 525 CG1 ILE A 39 0.141 -3.767 -4.062 1.00 0.00 C ATOM 526 CG2 ILE A 39 -2.193 -2.982 -4.545 1.00 0.00 C ATOM 527 CD1 ILE A 39 0.973 -2.931 -5.009 1.00 0.00 C ATOM 0 H ILE A 39 -0.239 -6.479 -4.742 1.00 0.00 H new ATOM 0 HA ILE A 39 -1.884 -5.123 -2.816 1.00 0.00 H new ATOM 0 HB ILE A 39 -1.102 -4.421 -5.678 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -0.003 -3.215 -3.133 1.00 0.00 H new ATOM 0 HG13 ILE A 39 0.691 -4.674 -3.812 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -1.778 -2.130 -5.083 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -3.147 -3.264 -4.991 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -2.347 -2.712 -3.500 1.00 0.00 H new ATOM 0 HD11 ILE A 39 1.929 -2.694 -4.541 1.00 0.00 H new ATOM 0 HD12 ILE A 39 1.148 -3.489 -5.929 1.00 0.00 H new ATOM 0 HD13 ILE A 39 0.443 -2.007 -5.240 1.00 0.00 H new ATOM 539 N THR A 40 -3.198 -6.526 -5.479 1.00 0.00 N ATOM 540 CA THR A 40 -4.451 -6.925 -6.107 1.00 0.00 C ATOM 541 C THR A 40 -5.099 -8.082 -5.356 1.00 0.00 C ATOM 542 O THR A 40 -4.412 -8.913 -4.762 1.00 0.00 O ATOM 543 CB THR A 40 -4.237 -7.337 -7.576 1.00 0.00 C ATOM 544 OG1 THR A 40 -3.487 -6.329 -8.263 1.00 0.00 O ATOM 545 CG2 THR A 40 -5.570 -7.552 -8.277 1.00 0.00 C ATOM 0 H THR A 40 -2.365 -6.928 -5.908 1.00 0.00 H new ATOM 0 HA THR A 40 -5.111 -6.058 -6.073 1.00 0.00 H new ATOM 0 HB THR A 40 -3.682 -8.275 -7.591 1.00 0.00 H new ATOM 0 HG1 THR A 40 -2.530 -6.528 -8.193 1.00 0.00 H new ATOM 0 HG21 THR A 40 -5.394 -7.842 -9.313 1.00 0.00 H new ATOM 0 HG22 THR A 40 -6.125 -8.340 -7.769 1.00 0.00 H new ATOM 0 HG23 THR A 40 -6.147 -6.628 -8.252 1.00 0.00 H new ATOM 553 N VAL A 41 -6.427 -8.131 -5.386 1.00 0.00 N ATOM 554 CA VAL A 41 -7.169 -9.189 -4.709 1.00 0.00 C ATOM 555 C VAL A 41 -7.703 -10.210 -5.706 1.00 0.00 C ATOM 556 O VAL A 41 -7.820 -9.927 -6.898 1.00 0.00 O ATOM 557 CB VAL A 41 -8.345 -8.617 -3.895 1.00 0.00 C ATOM 558 CG1 VAL A 41 -7.834 -7.773 -2.738 1.00 0.00 C ATOM 559 CG2 VAL A 41 -9.267 -7.805 -4.792 1.00 0.00 C ATOM 0 H VAL A 41 -7.011 -7.451 -5.872 1.00 0.00 H new ATOM 0 HA VAL A 41 -6.472 -9.680 -4.030 1.00 0.00 H new ATOM 0 HB VAL A 41 -8.916 -9.448 -3.481 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -8.679 -7.378 -2.175 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -7.218 -8.389 -2.083 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -7.238 -6.947 -3.126 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -10.093 -7.408 -4.201 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -8.709 -6.980 -5.236 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -9.661 -8.444 -5.582 1.00 0.00 H new ATOM 735 N SER A 54 -8.038 -0.359 -1.335 1.00 0.00 N ATOM 736 CA SER A 54 -7.005 -1.131 -0.653 1.00 0.00 C ATOM 737 C SER A 54 -6.469 -0.370 0.556 1.00 0.00 C ATOM 738 O SER A 54 -6.912 0.739 0.853 1.00 0.00 O ATOM 739 CB SER A 54 -5.861 -1.454 -1.615 1.00 0.00 C ATOM 740 OG SER A 54 -6.197 -2.542 -2.459 1.00 0.00 O ATOM 0 HA SER A 54 -7.451 -2.063 -0.306 1.00 0.00 H new ATOM 0 HB2 SER A 54 -5.632 -0.577 -2.220 1.00 0.00 H new ATOM 0 HB3 SER A 54 -4.961 -1.694 -1.048 1.00 0.00 H new ATOM 0 HG SER A 54 -5.450 -2.728 -3.066 1.00 0.00 H new ATOM 746 N SER A 55 -5.511 -0.976 1.251 1.00 0.00 N ATOM 747 CA SER A 55 -4.915 -0.359 2.430 1.00 0.00 C ATOM 748 C SER A 55 -3.489 -0.858 2.643 1.00 0.00 C ATOM 749 O SER A 55 -3.258 -2.054 2.827 1.00 0.00 O ATOM 750 CB SER A 55 -5.762 -0.656 3.670 1.00 0.00 C ATOM 751 OG SER A 55 -6.166 -2.014 3.698 1.00 0.00 O ATOM 0 H SER A 55 -5.131 -1.894 1.018 1.00 0.00 H new ATOM 0 HA SER A 55 -4.884 0.719 2.269 1.00 0.00 H new ATOM 0 HB2 SER A 55 -5.190 -0.425 4.569 1.00 0.00 H new ATOM 0 HB3 SER A 55 -6.641 -0.012 3.677 1.00 0.00 H new ATOM 0 HG SER A 55 -5.410 -2.585 3.448 1.00 0.00 H new ATOM 757 N CYS A 56 -2.535 0.067 2.615 1.00 0.00 N ATOM 758 CA CYS A 56 -1.131 -0.277 2.804 1.00 0.00 C ATOM 759 C CYS A 56 -0.942 -1.123 4.060 1.00 0.00 C ATOM 760 O CYS A 56 -1.067 -0.643 5.186 1.00 0.00 O ATOM 761 CB CYS A 56 -0.282 0.993 2.898 1.00 0.00 C ATOM 762 SG CYS A 56 1.513 0.693 2.833 1.00 0.00 S ATOM 0 H CYS A 56 -2.709 1.061 2.463 1.00 0.00 H new ATOM 0 HA CYS A 56 -0.806 -0.861 1.943 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -0.557 1.663 2.083 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -0.520 1.508 3.828 1.00 0.00 H new ATOM 0 HG CYS A 56 2.120 1.776 2.447 1.00 0.00 H new ATOM 767 N PRO A 57 -0.633 -2.413 3.862 1.00 0.00 N ATOM 768 CA PRO A 57 -0.419 -3.354 4.967 1.00 0.00 C ATOM 769 C PRO A 57 0.865 -3.062 5.736 1.00 0.00 C ATOM 770 O PRO A 57 1.121 -3.655 6.784 1.00 0.00 O ATOM 771 CB PRO A 57 -0.326 -4.710 4.264 1.00 0.00 C ATOM 772 CG PRO A 57 0.131 -4.391 2.883 1.00 0.00 C ATOM 773 CD PRO A 57 -0.469 -3.053 2.547 1.00 0.00 C ATOM 0 HA PRO A 57 -1.214 -3.298 5.711 1.00 0.00 H new ATOM 0 HB2 PRO A 57 0.377 -5.371 4.771 1.00 0.00 H new ATOM 0 HB3 PRO A 57 -1.290 -5.218 4.254 1.00 0.00 H new ATOM 0 HG2 PRO A 57 1.219 -4.355 2.831 1.00 0.00 H new ATOM 0 HG3 PRO A 57 -0.197 -5.154 2.177 1.00 0.00 H new ATOM 0 HD2 PRO A 57 0.184 -2.472 1.896 1.00 0.00 H new ATOM 0 HD3 PRO A 57 -1.423 -3.159 2.030 1.00 0.00 H new ATOM 781 N VAL A 58 1.670 -2.145 5.208 1.00 0.00 N ATOM 782 CA VAL A 58 2.927 -1.774 5.846 1.00 0.00 C ATOM 783 C VAL A 58 2.699 -0.765 6.966 1.00 0.00 C ATOM 784 O VAL A 58 3.113 -0.981 8.105 1.00 0.00 O ATOM 785 CB VAL A 58 3.919 -1.179 4.829 1.00 0.00 C ATOM 786 CG1 VAL A 58 5.288 -0.993 5.464 1.00 0.00 C ATOM 787 CG2 VAL A 58 4.010 -2.065 3.595 1.00 0.00 C ATOM 0 H VAL A 58 1.474 -1.646 4.340 1.00 0.00 H new ATOM 0 HA VAL A 58 3.350 -2.687 6.264 1.00 0.00 H new ATOM 0 HB VAL A 58 3.553 -0.200 4.520 1.00 0.00 H new ATOM 0 HG11 VAL A 58 5.975 -0.572 4.730 1.00 0.00 H new ATOM 0 HG12 VAL A 58 5.206 -0.316 6.315 1.00 0.00 H new ATOM 0 HG13 VAL A 58 5.666 -1.958 5.803 1.00 0.00 H new ATOM 0 HG21 VAL A 58 4.715 -1.630 2.886 1.00 0.00 H new ATOM 0 HG22 VAL A 58 4.353 -3.058 3.885 1.00 0.00 H new ATOM 0 HG23 VAL A 58 3.028 -2.142 3.129 1.00 0.00 H new ATOM 797 N CYS A 59 2.036 0.338 6.635 1.00 0.00 N ATOM 798 CA CYS A 59 1.751 1.382 7.611 1.00 0.00 C ATOM 799 C CYS A 59 0.247 1.595 7.757 1.00 0.00 C ATOM 800 O CYS A 59 -0.265 1.745 8.865 1.00 0.00 O ATOM 801 CB CYS A 59 2.425 2.692 7.200 1.00 0.00 C ATOM 802 SG CYS A 59 2.164 3.147 5.455 1.00 0.00 S ATOM 0 H CYS A 59 1.686 0.532 5.697 1.00 0.00 H new ATOM 0 HA CYS A 59 2.150 1.063 8.574 1.00 0.00 H new ATOM 0 HB2 CYS A 59 2.050 3.496 7.834 1.00 0.00 H new ATOM 0 HB3 CYS A 59 3.496 2.612 7.387 1.00 0.00 H new ATOM 0 HG CYS A 59 2.147 2.072 4.724 1.00 0.00 H new ATOM 807 N GLY A 60 -0.455 1.606 6.628 1.00 0.00 N ATOM 808 CA GLY A 60 -1.893 1.801 6.651 1.00 0.00 C ATOM 809 C GLY A 60 -2.354 2.836 5.644 1.00 0.00 C ATOM 810 O GLY A 60 -3.517 2.843 5.239 1.00 0.00 O ATOM 0 H GLY A 60 -0.054 1.483 5.698 1.00 0.00 H new ATOM 0 HA2 GLY A 60 -2.389 0.852 6.445 1.00 0.00 H new ATOM 0 HA3 GLY A 60 -2.199 2.110 7.651 1.00 0.00 H new ATOM 814 N ILE A 61 -1.442 3.714 5.241 1.00 0.00 N ATOM 815 CA ILE A 61 -1.762 4.758 4.276 1.00 0.00 C ATOM 816 C ILE A 61 -2.421 4.173 3.031 1.00 0.00 C ATOM 817 O ILE A 61 -1.751 3.597 2.174 1.00 0.00 O ATOM 818 CB ILE A 61 -0.505 5.543 3.857 1.00 0.00 C ATOM 819 CG1 ILE A 61 0.171 6.158 5.084 1.00 0.00 C ATOM 820 CG2 ILE A 61 -0.865 6.622 2.847 1.00 0.00 C ATOM 821 CD1 ILE A 61 -0.685 7.183 5.795 1.00 0.00 C ATOM 0 H ILE A 61 -0.476 3.723 5.568 1.00 0.00 H new ATOM 0 HA ILE A 61 -2.458 5.438 4.767 1.00 0.00 H new ATOM 0 HB ILE A 61 0.196 4.853 3.387 1.00 0.00 H new ATOM 0 HG12 ILE A 61 0.428 5.363 5.784 1.00 0.00 H new ATOM 0 HG13 ILE A 61 1.106 6.627 4.777 1.00 0.00 H new ATOM 0 HG21 ILE A 61 0.034 7.168 2.561 1.00 0.00 H new ATOM 0 HG22 ILE A 61 -1.306 6.161 1.963 1.00 0.00 H new ATOM 0 HG23 ILE A 61 -1.582 7.312 3.292 1.00 0.00 H new ATOM 0 HD11 ILE A 61 -0.143 7.577 6.655 1.00 0.00 H new ATOM 0 HD12 ILE A 61 -0.921 7.998 5.110 1.00 0.00 H new ATOM 0 HD13 ILE A 61 -1.609 6.714 6.133 1.00 0.00 H new ATOM 833 N SER A 62 -3.738 4.327 2.937 1.00 0.00 N ATOM 834 CA SER A 62 -4.489 3.813 1.798 1.00 0.00 C ATOM 835 C SER A 62 -4.321 4.719 0.582 1.00 0.00 C ATOM 836 O SER A 62 -3.739 5.800 0.676 1.00 0.00 O ATOM 837 CB SER A 62 -5.972 3.686 2.152 1.00 0.00 C ATOM 838 OG SER A 62 -6.180 2.670 3.119 1.00 0.00 O ATOM 0 H SER A 62 -4.307 4.804 3.636 1.00 0.00 H new ATOM 0 HA SER A 62 -4.096 2.827 1.552 1.00 0.00 H new ATOM 0 HB2 SER A 62 -6.341 4.638 2.535 1.00 0.00 H new ATOM 0 HB3 SER A 62 -6.546 3.460 1.253 1.00 0.00 H new ATOM 0 HG SER A 62 -7.135 2.609 3.330 1.00 0.00 H new ATOM 844 N TYR A 63 -4.835 4.271 -0.558 1.00 0.00 N ATOM 845 CA TYR A 63 -4.740 5.040 -1.793 1.00 0.00 C ATOM 846 C TYR A 63 -5.702 4.499 -2.846 1.00 0.00 C ATOM 847 O TYR A 63 -5.706 3.304 -3.145 1.00 0.00 O ATOM 848 CB TYR A 63 -3.308 5.008 -2.330 1.00 0.00 C ATOM 849 CG TYR A 63 -2.850 3.630 -2.750 1.00 0.00 C ATOM 850 CD1 TYR A 63 -2.566 2.652 -1.805 1.00 0.00 C ATOM 851 CD2 TYR A 63 -2.702 3.305 -4.093 1.00 0.00 C ATOM 852 CE1 TYR A 63 -2.146 1.392 -2.185 1.00 0.00 C ATOM 853 CE2 TYR A 63 -2.284 2.047 -4.482 1.00 0.00 C ATOM 854 CZ TYR A 63 -2.007 1.094 -3.525 1.00 0.00 C ATOM 855 OH TYR A 63 -1.590 -0.160 -3.907 1.00 0.00 O ATOM 0 H TYR A 63 -5.322 3.380 -0.652 1.00 0.00 H new ATOM 0 HA TYR A 63 -5.014 6.071 -1.571 1.00 0.00 H new ATOM 0 HB2 TYR A 63 -3.234 5.682 -3.183 1.00 0.00 H new ATOM 0 HB3 TYR A 63 -2.633 5.388 -1.563 1.00 0.00 H new ATOM 0 HD1 TYR A 63 -2.675 2.881 -0.755 1.00 0.00 H new ATOM 0 HD2 TYR A 63 -2.918 4.049 -4.846 1.00 0.00 H new ATOM 0 HE1 TYR A 63 -1.928 0.644 -1.437 1.00 0.00 H new ATOM 0 HE2 TYR A 63 -2.175 1.811 -5.530 1.00 0.00 H new ATOM 0 HH TYR A 63 -1.437 -0.711 -3.111 1.00 0.00 H new ATOM 865 N SER A 64 -6.517 5.387 -3.406 1.00 0.00 N ATOM 866 CA SER A 64 -7.486 5.000 -4.424 1.00 0.00 C ATOM 867 C SER A 64 -6.814 4.846 -5.785 1.00 0.00 C ATOM 868 O SER A 64 -5.959 5.648 -6.162 1.00 0.00 O ATOM 869 CB SER A 64 -8.608 6.037 -4.511 1.00 0.00 C ATOM 870 OG SER A 64 -9.504 5.912 -3.421 1.00 0.00 O ATOM 0 H SER A 64 -6.525 6.380 -3.172 1.00 0.00 H new ATOM 0 HA SER A 64 -7.911 4.038 -4.138 1.00 0.00 H new ATOM 0 HB2 SER A 64 -8.181 7.040 -4.521 1.00 0.00 H new ATOM 0 HB3 SER A 64 -9.151 5.912 -5.448 1.00 0.00 H new ATOM 0 HG SER A 64 -10.210 6.587 -3.499 1.00 0.00 H new