USER MOD reduce.3.24.130724 H: found=0, std=0, add=305, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 306 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 12 SER OG : rot 108:sc= 0.359 USER MOD Set 1.2: A 14 SER OG : rot 180:sc= 0.0621 USER MOD Single : A 17 CYS SG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ -161:sc= -0.0747 (180deg=-0.566) USER MOD Single : A 31 ASN : amide:sc= -0.101 X(o=-0.1,f=-0.12) USER MOD Single : A 35 GLN : amide:sc= -0.816 K(o=-0.82,f=-0.045) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 44 THR OG1 : rot 180:sc= 0.0355 USER MOD Single : A 45 SER OG : rot -170:sc= -0.739 USER MOD Single : A 49 TYR OH : rot 180:sc= 0 USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 137 N SER A 12 0.952 -2.089 5.389 1.00 0.00 N ATOM 138 CA SER A 12 0.398 -2.431 6.693 1.00 0.00 C ATOM 139 C SER A 12 -0.512 -1.320 7.206 1.00 0.00 C ATOM 140 O SER A 12 -0.339 -0.152 6.860 1.00 0.00 O ATOM 141 CB SER A 12 1.523 -2.689 7.697 1.00 0.00 C ATOM 142 OG SER A 12 2.095 -1.473 8.146 1.00 0.00 O ATOM 0 HA SER A 12 -0.195 -3.339 6.581 1.00 0.00 H new ATOM 0 HB2 SER A 12 1.134 -3.248 8.548 1.00 0.00 H new ATOM 0 HB3 SER A 12 2.292 -3.308 7.235 1.00 0.00 H new ATOM 0 HG SER A 12 1.825 -1.307 9.073 1.00 0.00 H new ATOM 148 N ALA A 13 -1.483 -1.692 8.034 1.00 0.00 N ATOM 149 CA ALA A 13 -2.419 -0.727 8.597 1.00 0.00 C ATOM 150 C ALA A 13 -1.698 0.538 9.050 1.00 0.00 C ATOM 151 O ALA A 13 -2.071 1.647 8.667 1.00 0.00 O ATOM 152 CB ALA A 13 -3.181 -1.347 9.759 1.00 0.00 C ATOM 0 H ALA A 13 -1.642 -2.655 8.330 1.00 0.00 H new ATOM 0 HA ALA A 13 -3.129 -0.450 7.818 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -3.876 -0.615 10.170 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -3.736 -2.217 9.408 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -2.478 -1.654 10.533 1.00 0.00 H new ATOM 158 N SER A 14 -0.664 0.364 9.866 1.00 0.00 N ATOM 159 CA SER A 14 0.107 1.493 10.374 1.00 0.00 C ATOM 160 C SER A 14 0.694 2.311 9.227 1.00 0.00 C ATOM 161 O SER A 14 0.543 3.531 9.181 1.00 0.00 O ATOM 162 CB SER A 14 1.228 1.000 11.291 1.00 0.00 C ATOM 163 OG SER A 14 2.150 0.191 10.581 1.00 0.00 O ATOM 0 H SER A 14 -0.340 -0.548 10.190 1.00 0.00 H new ATOM 0 HA SER A 14 -0.565 2.133 10.946 1.00 0.00 H new ATOM 0 HB2 SER A 14 1.748 1.854 11.726 1.00 0.00 H new ATOM 0 HB3 SER A 14 0.802 0.431 12.118 1.00 0.00 H new ATOM 0 HG SER A 14 2.857 -0.110 11.189 1.00 0.00 H new ATOM 169 N GLU A 15 1.364 1.627 8.305 1.00 0.00 N ATOM 170 CA GLU A 15 1.975 2.290 7.159 1.00 0.00 C ATOM 171 C GLU A 15 0.948 3.128 6.403 1.00 0.00 C ATOM 172 O GLU A 15 1.139 4.326 6.197 1.00 0.00 O ATOM 173 CB GLU A 15 2.599 1.257 6.218 1.00 0.00 C ATOM 174 CG GLU A 15 3.977 0.790 6.655 1.00 0.00 C ATOM 175 CD GLU A 15 4.461 -0.413 5.868 1.00 0.00 C ATOM 176 OE1 GLU A 15 3.806 -1.474 5.941 1.00 0.00 O ATOM 177 OE2 GLU A 15 5.496 -0.293 5.179 1.00 0.00 O ATOM 0 H GLU A 15 1.497 0.616 8.329 1.00 0.00 H new ATOM 0 HA GLU A 15 2.757 2.953 7.530 1.00 0.00 H new ATOM 0 HB2 GLU A 15 1.937 0.394 6.149 1.00 0.00 H new ATOM 0 HB3 GLU A 15 2.670 1.685 5.218 1.00 0.00 H new ATOM 0 HG2 GLU A 15 4.688 1.607 6.536 1.00 0.00 H new ATOM 0 HG3 GLU A 15 3.953 0.540 7.716 1.00 0.00 H new ATOM 184 N ALA A 16 -0.142 2.488 5.993 1.00 0.00 N ATOM 185 CA ALA A 16 -1.201 3.173 5.262 1.00 0.00 C ATOM 186 C ALA A 16 -1.586 4.479 5.949 1.00 0.00 C ATOM 187 O ALA A 16 -1.775 5.504 5.293 1.00 0.00 O ATOM 188 CB ALA A 16 -2.417 2.269 5.123 1.00 0.00 C ATOM 0 H ALA A 16 -0.315 1.496 6.155 1.00 0.00 H new ATOM 0 HA ALA A 16 -0.825 3.413 4.267 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -3.200 2.794 4.575 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -2.138 1.365 4.581 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -2.785 2.000 6.113 1.00 0.00 H new ATOM 194 N CYS A 17 -1.701 4.434 7.271 1.00 0.00 N ATOM 195 CA CYS A 17 -2.065 5.615 8.047 1.00 0.00 C ATOM 196 C CYS A 17 -0.959 6.663 7.993 1.00 0.00 C ATOM 197 O CYS A 17 -1.221 7.847 7.770 1.00 0.00 O ATOM 198 CB CYS A 17 -2.347 5.228 9.500 1.00 0.00 C ATOM 199 SG CYS A 17 -2.662 6.636 10.590 1.00 0.00 S ATOM 0 H CYS A 17 -1.548 3.594 7.828 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.967 6.043 7.610 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.209 4.561 9.527 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -1.497 4.666 9.887 1.00 0.00 H new ATOM 0 HG CYS A 17 -2.892 6.208 11.796 1.00 0.00 H new ATOM 205 N LEU A 18 0.277 6.224 8.200 1.00 0.00 N ATOM 206 CA LEU A 18 1.424 7.125 8.177 1.00 0.00 C ATOM 207 C LEU A 18 1.394 8.012 6.936 1.00 0.00 C ATOM 208 O LEU A 18 1.658 9.212 7.012 1.00 0.00 O ATOM 209 CB LEU A 18 2.727 6.325 8.214 1.00 0.00 C ATOM 210 CG LEU A 18 3.288 6.019 9.603 1.00 0.00 C ATOM 211 CD1 LEU A 18 4.423 5.011 9.510 1.00 0.00 C ATOM 212 CD2 LEU A 18 3.760 7.297 10.280 1.00 0.00 C ATOM 0 H LEU A 18 0.511 5.249 8.386 1.00 0.00 H new ATOM 0 HA LEU A 18 1.372 7.763 9.059 1.00 0.00 H new ATOM 0 HB2 LEU A 18 2.565 5.381 7.694 1.00 0.00 H new ATOM 0 HB3 LEU A 18 3.483 6.874 7.652 1.00 0.00 H new ATOM 0 HG LEU A 18 2.493 5.584 10.208 1.00 0.00 H new ATOM 0 HD11 LEU A 18 4.810 4.805 10.508 1.00 0.00 H new ATOM 0 HD12 LEU A 18 4.053 4.086 9.067 1.00 0.00 H new ATOM 0 HD13 LEU A 18 5.221 5.418 8.888 1.00 0.00 H new ATOM 0 HD21 LEU A 18 4.156 7.061 11.268 1.00 0.00 H new ATOM 0 HD22 LEU A 18 4.541 7.761 9.677 1.00 0.00 H new ATOM 0 HD23 LEU A 18 2.922 7.986 10.381 1.00 0.00 H new ATOM 224 N PHE A 19 1.069 7.414 5.795 1.00 0.00 N ATOM 225 CA PHE A 19 1.003 8.150 4.538 1.00 0.00 C ATOM 226 C PHE A 19 0.095 9.370 4.668 1.00 0.00 C ATOM 227 O PHE A 19 0.536 10.505 4.497 1.00 0.00 O ATOM 228 CB PHE A 19 0.497 7.242 3.416 1.00 0.00 C ATOM 229 CG PHE A 19 0.349 7.943 2.097 1.00 0.00 C ATOM 230 CD1 PHE A 19 1.413 8.635 1.541 1.00 0.00 C ATOM 231 CD2 PHE A 19 -0.855 7.912 1.411 1.00 0.00 C ATOM 232 CE1 PHE A 19 1.281 9.281 0.327 1.00 0.00 C ATOM 233 CE2 PHE A 19 -0.993 8.556 0.197 1.00 0.00 C ATOM 234 CZ PHE A 19 0.075 9.243 -0.345 1.00 0.00 C ATOM 0 H PHE A 19 0.847 6.422 5.715 1.00 0.00 H new ATOM 0 HA PHE A 19 2.009 8.492 4.294 1.00 0.00 H new ATOM 0 HB2 PHE A 19 1.186 6.406 3.298 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -0.467 6.823 3.706 1.00 0.00 H new ATOM 0 HD1 PHE A 19 2.358 8.670 2.063 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -1.695 7.378 1.831 1.00 0.00 H new ATOM 0 HE1 PHE A 19 2.119 9.815 -0.096 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -1.936 8.522 -0.328 1.00 0.00 H new ATOM 0 HZ PHE A 19 -0.032 9.750 -1.293 1.00 0.00 H new ATOM 244 N GLU A 20 -1.176 9.124 4.974 1.00 0.00 N ATOM 245 CA GLU A 20 -2.146 10.201 5.126 1.00 0.00 C ATOM 246 C GLU A 20 -1.534 11.383 5.873 1.00 0.00 C ATOM 247 O GLU A 20 -1.460 12.492 5.345 1.00 0.00 O ATOM 248 CB GLU A 20 -3.385 9.700 5.870 1.00 0.00 C ATOM 249 CG GLU A 20 -4.456 9.129 4.956 1.00 0.00 C ATOM 250 CD GLU A 20 -5.183 10.203 4.169 1.00 0.00 C ATOM 251 OE1 GLU A 20 -4.539 10.850 3.314 1.00 0.00 O ATOM 252 OE2 GLU A 20 -6.393 10.397 4.406 1.00 0.00 O ATOM 0 H GLU A 20 -1.557 8.189 5.121 1.00 0.00 H new ATOM 0 HA GLU A 20 -2.439 10.535 4.131 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -3.084 8.934 6.585 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -3.811 10.523 6.444 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -3.999 8.423 4.263 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -5.177 8.569 5.552 1.00 0.00 H new ATOM 259 N GLU A 21 -1.097 11.136 7.105 1.00 0.00 N ATOM 260 CA GLU A 21 -0.492 12.180 7.923 1.00 0.00 C ATOM 261 C GLU A 21 0.751 12.750 7.249 1.00 0.00 C ATOM 262 O GLU A 21 0.998 13.955 7.295 1.00 0.00 O ATOM 263 CB GLU A 21 -0.129 11.628 9.304 1.00 0.00 C ATOM 264 CG GLU A 21 0.824 10.447 9.256 1.00 0.00 C ATOM 265 CD GLU A 21 1.343 10.060 10.627 1.00 0.00 C ATOM 266 OE1 GLU A 21 2.057 10.877 11.245 1.00 0.00 O ATOM 267 OE2 GLU A 21 1.034 8.939 11.083 1.00 0.00 O ATOM 0 H GLU A 21 -1.151 10.223 7.557 1.00 0.00 H new ATOM 0 HA GLU A 21 -1.220 12.983 8.039 1.00 0.00 H new ATOM 0 HB2 GLU A 21 0.322 12.424 9.897 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -1.042 11.326 9.817 1.00 0.00 H new ATOM 0 HG2 GLU A 21 0.315 9.592 8.810 1.00 0.00 H new ATOM 0 HG3 GLU A 21 1.666 10.691 8.608 1.00 0.00 H new ATOM 274 N ALA A 22 1.531 11.875 6.622 1.00 0.00 N ATOM 275 CA ALA A 22 2.748 12.291 5.935 1.00 0.00 C ATOM 276 C ALA A 22 2.468 13.436 4.968 1.00 0.00 C ATOM 277 O ALA A 22 3.259 14.374 4.856 1.00 0.00 O ATOM 278 CB ALA A 22 3.366 11.112 5.197 1.00 0.00 C ATOM 0 H ALA A 22 1.342 10.874 6.576 1.00 0.00 H new ATOM 0 HA ALA A 22 3.455 12.648 6.684 1.00 0.00 H new ATOM 0 HB1 ALA A 22 4.274 11.436 4.688 1.00 0.00 H new ATOM 0 HB2 ALA A 22 3.611 10.325 5.910 1.00 0.00 H new ATOM 0 HB3 ALA A 22 2.656 10.729 4.464 1.00 0.00 H new ATOM 284 N LEU A 23 1.342 13.353 4.269 1.00 0.00 N ATOM 285 CA LEU A 23 0.958 14.382 3.310 1.00 0.00 C ATOM 286 C LEU A 23 0.487 15.645 4.025 1.00 0.00 C ATOM 287 O LEU A 23 0.753 16.759 3.576 1.00 0.00 O ATOM 288 CB LEU A 23 -0.146 13.862 2.388 1.00 0.00 C ATOM 289 CG LEU A 23 -0.170 14.445 0.975 1.00 0.00 C ATOM 290 CD1 LEU A 23 1.095 14.070 0.220 1.00 0.00 C ATOM 291 CD2 LEU A 23 -1.404 13.969 0.222 1.00 0.00 C ATOM 0 H LEU A 23 0.678 12.583 4.349 1.00 0.00 H new ATOM 0 HA LEU A 23 1.835 14.631 2.712 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -0.047 12.779 2.311 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -1.109 14.062 2.858 1.00 0.00 H new ATOM 0 HG LEU A 23 -0.213 15.531 1.053 1.00 0.00 H new ATOM 0 HD11 LEU A 23 1.059 14.494 -0.783 1.00 0.00 H new ATOM 0 HD12 LEU A 23 1.964 14.462 0.749 1.00 0.00 H new ATOM 0 HD13 LEU A 23 1.170 12.985 0.153 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -1.404 14.394 -0.782 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -1.392 12.881 0.155 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -2.300 14.291 0.752 1.00 0.00 H new ATOM 303 N GLU A 24 -0.213 15.461 5.141 1.00 0.00 N ATOM 304 CA GLU A 24 -0.718 16.586 5.918 1.00 0.00 C ATOM 305 C GLU A 24 0.426 17.365 6.558 1.00 0.00 C ATOM 306 O GLU A 24 0.375 18.591 6.667 1.00 0.00 O ATOM 307 CB GLU A 24 -1.683 16.094 6.999 1.00 0.00 C ATOM 308 CG GLU A 24 -3.070 15.765 6.475 1.00 0.00 C ATOM 309 CD GLU A 24 -4.148 15.936 7.528 1.00 0.00 C ATOM 310 OE1 GLU A 24 -3.911 16.681 8.501 1.00 0.00 O ATOM 311 OE2 GLU A 24 -5.227 15.326 7.378 1.00 0.00 O ATOM 0 H GLU A 24 -0.442 14.545 5.526 1.00 0.00 H new ATOM 0 HA GLU A 24 -1.251 17.252 5.240 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -1.263 15.206 7.472 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -1.768 16.857 7.772 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -3.294 16.407 5.623 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -3.083 14.738 6.111 1.00 0.00 H new ATOM 318 N LYS A 25 1.461 16.645 6.978 1.00 0.00 N ATOM 319 CA LYS A 25 2.622 17.266 7.606 1.00 0.00 C ATOM 320 C LYS A 25 3.611 17.758 6.556 1.00 0.00 C ATOM 321 O LYS A 25 3.864 18.957 6.441 1.00 0.00 O ATOM 322 CB LYS A 25 3.310 16.274 8.546 1.00 0.00 C ATOM 323 CG LYS A 25 4.079 16.940 9.675 1.00 0.00 C ATOM 324 CD LYS A 25 4.980 15.950 10.394 1.00 0.00 C ATOM 325 CE LYS A 25 6.117 16.656 11.117 1.00 0.00 C ATOM 326 NZ LYS A 25 6.739 15.787 12.154 1.00 0.00 N ATOM 0 H LYS A 25 1.520 15.630 6.895 1.00 0.00 H new ATOM 0 HA LYS A 25 2.276 18.124 8.183 1.00 0.00 H new ATOM 0 HB2 LYS A 25 2.559 15.609 8.972 1.00 0.00 H new ATOM 0 HB3 LYS A 25 3.994 15.653 7.968 1.00 0.00 H new ATOM 0 HG2 LYS A 25 4.680 17.757 9.275 1.00 0.00 H new ATOM 0 HG3 LYS A 25 3.378 17.378 10.385 1.00 0.00 H new ATOM 0 HD2 LYS A 25 4.393 15.375 11.110 1.00 0.00 H new ATOM 0 HD3 LYS A 25 5.389 15.240 9.675 1.00 0.00 H new ATOM 0 HE2 LYS A 25 6.875 16.958 10.394 1.00 0.00 H new ATOM 0 HE3 LYS A 25 5.741 17.566 11.584 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 7.509 16.304 12.624 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 6.022 15.519 12.858 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 7.121 14.930 11.705 1.00 0.00 H new ATOM 340 N TYR A 26 4.166 16.825 5.790 1.00 0.00 N ATOM 341 CA TYR A 26 5.130 17.163 4.749 1.00 0.00 C ATOM 342 C TYR A 26 4.421 17.630 3.482 1.00 0.00 C ATOM 343 O TYR A 26 4.496 18.799 3.109 1.00 0.00 O ATOM 344 CB TYR A 26 6.019 15.959 4.437 1.00 0.00 C ATOM 345 CG TYR A 26 7.231 15.851 5.335 1.00 0.00 C ATOM 346 CD1 TYR A 26 8.036 16.955 5.585 1.00 0.00 C ATOM 347 CD2 TYR A 26 7.569 14.644 5.935 1.00 0.00 C ATOM 348 CE1 TYR A 26 9.144 16.860 6.405 1.00 0.00 C ATOM 349 CE2 TYR A 26 8.674 14.540 6.757 1.00 0.00 C ATOM 350 CZ TYR A 26 9.459 15.651 6.988 1.00 0.00 C ATOM 351 OH TYR A 26 10.560 15.553 7.807 1.00 0.00 O ATOM 0 H TYR A 26 3.965 15.828 5.870 1.00 0.00 H new ATOM 0 HA TYR A 26 5.753 17.979 5.116 1.00 0.00 H new ATOM 0 HB2 TYR A 26 5.427 15.048 4.528 1.00 0.00 H new ATOM 0 HB3 TYR A 26 6.350 16.021 3.400 1.00 0.00 H new ATOM 0 HD1 TYR A 26 7.792 17.904 5.131 1.00 0.00 H new ATOM 0 HD2 TYR A 26 6.957 13.772 5.755 1.00 0.00 H new ATOM 0 HE1 TYR A 26 9.760 17.728 6.588 1.00 0.00 H new ATOM 0 HE2 TYR A 26 8.922 13.595 7.216 1.00 0.00 H new ATOM 0 HH TYR A 26 10.641 14.634 8.138 1.00 0.00 H new ATOM 361 N GLY A 27 3.730 16.703 2.824 1.00 0.00 N ATOM 362 CA GLY A 27 3.016 17.036 1.605 1.00 0.00 C ATOM 363 C GLY A 27 3.523 16.261 0.405 1.00 0.00 C ATOM 364 O GLY A 27 4.213 15.252 0.554 1.00 0.00 O ATOM 0 H GLY A 27 3.652 15.728 3.114 1.00 0.00 H new ATOM 0 HA2 GLY A 27 1.954 16.832 1.743 1.00 0.00 H new ATOM 0 HA3 GLY A 27 3.113 18.104 1.411 1.00 0.00 H new ATOM 368 N LYS A 28 3.179 16.731 -0.789 1.00 0.00 N ATOM 369 CA LYS A 28 3.603 16.075 -2.021 1.00 0.00 C ATOM 370 C LYS A 28 5.046 15.594 -1.912 1.00 0.00 C ATOM 371 O LYS A 28 5.450 14.654 -2.597 1.00 0.00 O ATOM 372 CB LYS A 28 3.462 17.032 -3.207 1.00 0.00 C ATOM 373 CG LYS A 28 3.100 16.337 -4.509 1.00 0.00 C ATOM 374 CD LYS A 28 3.687 17.062 -5.708 1.00 0.00 C ATOM 375 CE LYS A 28 5.070 16.532 -6.057 1.00 0.00 C ATOM 376 NZ LYS A 28 6.140 17.224 -5.287 1.00 0.00 N ATOM 0 H LYS A 28 2.608 17.564 -0.930 1.00 0.00 H new ATOM 0 HA LYS A 28 2.961 15.209 -2.182 1.00 0.00 H new ATOM 0 HB2 LYS A 28 2.697 17.774 -2.976 1.00 0.00 H new ATOM 0 HB3 LYS A 28 4.399 17.572 -3.341 1.00 0.00 H new ATOM 0 HG2 LYS A 28 3.465 15.310 -4.489 1.00 0.00 H new ATOM 0 HG3 LYS A 28 2.016 16.288 -4.607 1.00 0.00 H new ATOM 0 HD2 LYS A 28 3.024 16.945 -6.565 1.00 0.00 H new ATOM 0 HD3 LYS A 28 3.748 18.129 -5.495 1.00 0.00 H new ATOM 0 HE2 LYS A 28 5.111 15.462 -5.854 1.00 0.00 H new ATOM 0 HE3 LYS A 28 5.250 16.661 -7.124 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 7.055 17.083 -5.761 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 5.929 18.241 -5.237 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 6.184 16.832 -4.325 1.00 0.00 H new ATOM 390 N ASP A 29 5.817 16.241 -1.045 1.00 0.00 N ATOM 391 CA ASP A 29 7.215 15.877 -0.846 1.00 0.00 C ATOM 392 C ASP A 29 7.335 14.448 -0.328 1.00 0.00 C ATOM 393 O ASP A 29 7.000 14.162 0.823 1.00 0.00 O ATOM 394 CB ASP A 29 7.881 16.845 0.134 1.00 0.00 C ATOM 395 CG ASP A 29 8.359 18.115 -0.543 1.00 0.00 C ATOM 396 OD1 ASP A 29 9.256 18.025 -1.407 1.00 0.00 O ATOM 397 OD2 ASP A 29 7.838 19.200 -0.207 1.00 0.00 O ATOM 0 H ASP A 29 5.498 17.020 -0.469 1.00 0.00 H new ATOM 0 HA ASP A 29 7.722 15.940 -1.809 1.00 0.00 H new ATOM 0 HB2 ASP A 29 7.175 17.101 0.924 1.00 0.00 H new ATOM 0 HB3 ASP A 29 8.727 16.350 0.611 1.00 0.00 H new ATOM 402 N PHE A 30 7.814 13.551 -1.184 1.00 0.00 N ATOM 403 CA PHE A 30 7.977 12.150 -0.814 1.00 0.00 C ATOM 404 C PHE A 30 9.327 11.918 -0.143 1.00 0.00 C ATOM 405 O PHE A 30 9.458 11.066 0.734 1.00 0.00 O ATOM 406 CB PHE A 30 7.847 11.256 -2.049 1.00 0.00 C ATOM 407 CG PHE A 30 6.813 11.732 -3.028 1.00 0.00 C ATOM 408 CD1 PHE A 30 5.498 11.921 -2.630 1.00 0.00 C ATOM 409 CD2 PHE A 30 7.154 11.992 -4.345 1.00 0.00 C ATOM 410 CE1 PHE A 30 4.545 12.359 -3.529 1.00 0.00 C ATOM 411 CE2 PHE A 30 6.204 12.429 -5.250 1.00 0.00 C ATOM 412 CZ PHE A 30 4.898 12.614 -4.840 1.00 0.00 C ATOM 0 H PHE A 30 8.096 13.770 -2.139 1.00 0.00 H new ATOM 0 HA PHE A 30 7.190 11.894 -0.104 1.00 0.00 H new ATOM 0 HB2 PHE A 30 8.813 11.201 -2.551 1.00 0.00 H new ATOM 0 HB3 PHE A 30 7.595 10.244 -1.730 1.00 0.00 H new ATOM 0 HD1 PHE A 30 5.216 11.724 -1.606 1.00 0.00 H new ATOM 0 HD2 PHE A 30 8.175 11.852 -4.669 1.00 0.00 H new ATOM 0 HE1 PHE A 30 3.524 12.502 -3.207 1.00 0.00 H new ATOM 0 HE2 PHE A 30 6.483 12.625 -6.275 1.00 0.00 H new ATOM 0 HZ PHE A 30 4.154 12.958 -5.543 1.00 0.00 H new ATOM 422 N ASN A 31 10.329 12.683 -0.564 1.00 0.00 N ATOM 423 CA ASN A 31 11.671 12.560 -0.005 1.00 0.00 C ATOM 424 C ASN A 31 11.643 12.702 1.514 1.00 0.00 C ATOM 425 O ASN A 31 11.890 11.741 2.241 1.00 0.00 O ATOM 426 CB ASN A 31 12.597 13.617 -0.611 1.00 0.00 C ATOM 427 CG ASN A 31 12.539 13.636 -2.127 1.00 0.00 C ATOM 428 OD1 ASN A 31 11.885 14.492 -2.722 1.00 0.00 O ATOM 429 ND2 ASN A 31 13.225 12.691 -2.757 1.00 0.00 N ATOM 0 H ASN A 31 10.238 13.394 -1.290 1.00 0.00 H new ATOM 0 HA ASN A 31 12.051 11.569 -0.252 1.00 0.00 H new ATOM 0 HB2 ASN A 31 12.322 14.600 -0.227 1.00 0.00 H new ATOM 0 HB3 ASN A 31 13.621 13.425 -0.292 1.00 0.00 H new ATOM 0 HD21 ASN A 31 13.224 12.654 -3.776 1.00 0.00 H new ATOM 0 HD22 ASN A 31 13.753 12.002 -2.222 1.00 0.00 H new ATOM 436 N ASP A 32 11.341 13.908 1.983 1.00 0.00 N ATOM 437 CA ASP A 32 11.279 14.177 3.415 1.00 0.00 C ATOM 438 C ASP A 32 10.615 13.020 4.157 1.00 0.00 C ATOM 439 O ASP A 32 11.139 12.531 5.158 1.00 0.00 O ATOM 440 CB ASP A 32 10.514 15.474 3.680 1.00 0.00 C ATOM 441 CG ASP A 32 9.320 15.641 2.759 1.00 0.00 C ATOM 442 OD1 ASP A 32 9.021 14.695 2.000 1.00 0.00 O ATOM 443 OD2 ASP A 32 8.686 16.716 2.800 1.00 0.00 O ATOM 0 H ASP A 32 11.135 14.714 1.393 1.00 0.00 H new ATOM 0 HA ASP A 32 12.299 14.285 3.784 1.00 0.00 H new ATOM 0 HB2 ASP A 32 10.175 15.487 4.716 1.00 0.00 H new ATOM 0 HB3 ASP A 32 11.187 16.322 3.554 1.00 0.00 H new ATOM 448 N ILE A 33 9.461 12.590 3.660 1.00 0.00 N ATOM 449 CA ILE A 33 8.726 11.492 4.275 1.00 0.00 C ATOM 450 C ILE A 33 9.543 10.203 4.253 1.00 0.00 C ATOM 451 O ILE A 33 10.015 9.738 5.290 1.00 0.00 O ATOM 452 CB ILE A 33 7.382 11.247 3.566 1.00 0.00 C ATOM 453 CG1 ILE A 33 6.488 12.483 3.679 1.00 0.00 C ATOM 454 CG2 ILE A 33 6.686 10.028 4.156 1.00 0.00 C ATOM 455 CD1 ILE A 33 5.457 12.586 2.577 1.00 0.00 C ATOM 0 H ILE A 33 9.014 12.985 2.833 1.00 0.00 H new ATOM 0 HA ILE A 33 8.534 11.780 5.309 1.00 0.00 H new ATOM 0 HB ILE A 33 7.575 11.056 2.510 1.00 0.00 H new ATOM 0 HG12 ILE A 33 5.978 12.466 4.642 1.00 0.00 H new ATOM 0 HG13 ILE A 33 7.113 13.376 3.665 1.00 0.00 H new ATOM 0 HG21 ILE A 33 5.737 9.868 3.644 1.00 0.00 H new ATOM 0 HG22 ILE A 33 7.320 9.150 4.029 1.00 0.00 H new ATOM 0 HG23 ILE A 33 6.502 10.192 5.218 1.00 0.00 H new ATOM 0 HD11 ILE A 33 4.859 13.486 2.721 1.00 0.00 H new ATOM 0 HD12 ILE A 33 5.960 12.635 1.611 1.00 0.00 H new ATOM 0 HD13 ILE A 33 4.808 11.711 2.603 1.00 0.00 H new ATOM 467 N ARG A 34 9.706 9.634 3.063 1.00 0.00 N ATOM 468 CA ARG A 34 10.465 8.400 2.906 1.00 0.00 C ATOM 469 C ARG A 34 11.746 8.439 3.734 1.00 0.00 C ATOM 470 O ARG A 34 12.288 7.400 4.108 1.00 0.00 O ATOM 471 CB ARG A 34 10.806 8.170 1.432 1.00 0.00 C ATOM 472 CG ARG A 34 11.740 6.995 1.198 1.00 0.00 C ATOM 473 CD ARG A 34 12.426 7.088 -0.156 1.00 0.00 C ATOM 474 NE ARG A 34 13.673 6.328 -0.193 1.00 0.00 N ATOM 475 CZ ARG A 34 14.833 6.800 0.251 1.00 0.00 C ATOM 476 NH1 ARG A 34 14.906 8.021 0.762 1.00 0.00 N ATOM 477 NH2 ARG A 34 15.925 6.048 0.184 1.00 0.00 N ATOM 0 H ARG A 34 9.323 10.008 2.195 1.00 0.00 H new ATOM 0 HA ARG A 34 9.847 7.576 3.263 1.00 0.00 H new ATOM 0 HB2 ARG A 34 9.883 8.006 0.876 1.00 0.00 H new ATOM 0 HB3 ARG A 34 11.264 9.073 1.029 1.00 0.00 H new ATOM 0 HG2 ARG A 34 12.492 6.964 1.986 1.00 0.00 H new ATOM 0 HG3 ARG A 34 11.177 6.064 1.258 1.00 0.00 H new ATOM 0 HD2 ARG A 34 11.753 6.717 -0.929 1.00 0.00 H new ATOM 0 HD3 ARG A 34 12.632 8.133 -0.387 1.00 0.00 H new ATOM 0 HE ARG A 34 13.652 5.385 -0.580 1.00 0.00 H new ATOM 0 HH11 ARG A 34 14.070 8.602 0.816 1.00 0.00 H new ATOM 0 HH12 ARG A 34 15.799 8.379 1.102 1.00 0.00 H new ATOM 0 HH21 ARG A 34 15.874 5.108 -0.208 1.00 0.00 H new ATOM 0 HH22 ARG A 34 16.815 6.410 0.525 1.00 0.00 H new ATOM 491 N GLN A 35 12.225 9.647 4.016 1.00 0.00 N ATOM 492 CA GLN A 35 13.443 9.823 4.799 1.00 0.00 C ATOM 493 C GLN A 35 13.253 9.306 6.221 1.00 0.00 C ATOM 494 O GLN A 35 13.908 8.348 6.636 1.00 0.00 O ATOM 495 CB GLN A 35 13.848 11.297 4.829 1.00 0.00 C ATOM 496 CG GLN A 35 15.281 11.525 5.279 1.00 0.00 C ATOM 497 CD GLN A 35 16.286 11.288 4.169 1.00 0.00 C ATOM 498 OE1 GLN A 35 16.796 12.232 3.565 1.00 0.00 O ATOM 499 NE2 GLN A 35 16.578 10.022 3.895 1.00 0.00 N ATOM 0 H GLN A 35 11.788 10.518 3.714 1.00 0.00 H new ATOM 0 HA GLN A 35 14.237 9.247 4.324 1.00 0.00 H new ATOM 0 HB2 GLN A 35 13.717 11.722 3.834 1.00 0.00 H new ATOM 0 HB3 GLN A 35 13.176 11.836 5.497 1.00 0.00 H new ATOM 0 HG2 GLN A 35 15.385 12.546 5.646 1.00 0.00 H new ATOM 0 HG3 GLN A 35 15.505 10.862 6.115 1.00 0.00 H new ATOM 0 HE21 GLN A 35 16.132 9.270 4.421 1.00 0.00 H new ATOM 0 HE22 GLN A 35 17.249 9.801 3.159 1.00 0.00 H new ATOM 508 N ASP A 36 12.357 9.946 6.964 1.00 0.00 N ATOM 509 CA ASP A 36 12.082 9.551 8.340 1.00 0.00 C ATOM 510 C ASP A 36 10.802 8.724 8.423 1.00 0.00 C ATOM 511 O ASP A 36 10.828 7.558 8.817 1.00 0.00 O ATOM 512 CB ASP A 36 11.964 10.786 9.234 1.00 0.00 C ATOM 513 CG ASP A 36 13.294 11.194 9.837 1.00 0.00 C ATOM 514 OD1 ASP A 36 14.131 10.301 10.086 1.00 0.00 O ATOM 515 OD2 ASP A 36 13.498 12.405 10.058 1.00 0.00 O ATOM 0 H ASP A 36 11.809 10.741 6.636 1.00 0.00 H new ATOM 0 HA ASP A 36 12.913 8.938 8.688 1.00 0.00 H new ATOM 0 HB2 ASP A 36 11.563 11.615 8.652 1.00 0.00 H new ATOM 0 HB3 ASP A 36 11.252 10.585 10.034 1.00 0.00 H new ATOM 520 N PHE A 37 9.683 9.336 8.049 1.00 0.00 N ATOM 521 CA PHE A 37 8.393 8.658 8.082 1.00 0.00 C ATOM 522 C PHE A 37 8.553 7.170 7.786 1.00 0.00 C ATOM 523 O PHE A 37 8.318 6.324 8.650 1.00 0.00 O ATOM 524 CB PHE A 37 7.434 9.290 7.071 1.00 0.00 C ATOM 525 CG PHE A 37 6.675 10.466 7.619 1.00 0.00 C ATOM 526 CD1 PHE A 37 7.326 11.655 7.901 1.00 0.00 C ATOM 527 CD2 PHE A 37 5.312 10.379 7.852 1.00 0.00 C ATOM 528 CE1 PHE A 37 6.631 12.739 8.405 1.00 0.00 C ATOM 529 CE2 PHE A 37 4.613 11.460 8.355 1.00 0.00 C ATOM 530 CZ PHE A 37 5.273 12.641 8.633 1.00 0.00 C ATOM 0 H PHE A 37 9.644 10.301 7.720 1.00 0.00 H new ATOM 0 HA PHE A 37 7.978 8.769 9.084 1.00 0.00 H new ATOM 0 HB2 PHE A 37 8.000 9.609 6.196 1.00 0.00 H new ATOM 0 HB3 PHE A 37 6.724 8.535 6.734 1.00 0.00 H new ATOM 0 HD1 PHE A 37 8.388 11.737 7.725 1.00 0.00 H new ATOM 0 HD2 PHE A 37 4.791 9.458 7.638 1.00 0.00 H new ATOM 0 HE1 PHE A 37 7.150 13.661 8.620 1.00 0.00 H new ATOM 0 HE2 PHE A 37 3.550 11.381 8.531 1.00 0.00 H new ATOM 0 HZ PHE A 37 4.728 13.486 9.028 1.00 0.00 H new ATOM 540 N LEU A 38 8.955 6.856 6.559 1.00 0.00 N ATOM 541 CA LEU A 38 9.146 5.470 6.147 1.00 0.00 C ATOM 542 C LEU A 38 10.454 5.307 5.379 1.00 0.00 C ATOM 543 O LEU A 38 10.521 5.517 4.168 1.00 0.00 O ATOM 544 CB LEU A 38 7.972 5.008 5.283 1.00 0.00 C ATOM 545 CG LEU A 38 6.587 5.113 5.920 1.00 0.00 C ATOM 546 CD1 LEU A 38 5.523 5.326 4.856 1.00 0.00 C ATOM 547 CD2 LEU A 38 6.281 3.867 6.740 1.00 0.00 C ATOM 0 H LEU A 38 9.155 7.543 5.832 1.00 0.00 H new ATOM 0 HA LEU A 38 9.193 4.852 7.044 1.00 0.00 H new ATOM 0 HB2 LEU A 38 7.972 5.593 4.363 1.00 0.00 H new ATOM 0 HB3 LEU A 38 8.142 3.969 5.000 1.00 0.00 H new ATOM 0 HG LEU A 38 6.581 5.975 6.587 1.00 0.00 H new ATOM 0 HD11 LEU A 38 4.544 5.398 5.330 1.00 0.00 H new ATOM 0 HD12 LEU A 38 5.732 6.247 4.312 1.00 0.00 H new ATOM 0 HD13 LEU A 38 5.529 4.486 4.162 1.00 0.00 H new ATOM 0 HD21 LEU A 38 5.291 3.959 7.186 1.00 0.00 H new ATOM 0 HD22 LEU A 38 6.307 2.990 6.093 1.00 0.00 H new ATOM 0 HD23 LEU A 38 7.026 3.758 7.529 1.00 0.00 H new ATOM 559 N PRO A 39 11.518 4.920 6.097 1.00 0.00 N ATOM 560 CA PRO A 39 12.842 4.716 5.503 1.00 0.00 C ATOM 561 C PRO A 39 12.888 3.492 4.594 1.00 0.00 C ATOM 562 O PRO A 39 13.338 3.573 3.452 1.00 0.00 O ATOM 563 CB PRO A 39 13.749 4.513 6.720 1.00 0.00 C ATOM 564 CG PRO A 39 12.845 4.000 7.786 1.00 0.00 C ATOM 565 CD PRO A 39 11.510 4.651 7.546 1.00 0.00 C ATOM 0 HA PRO A 39 13.137 5.552 4.869 1.00 0.00 H new ATOM 0 HB2 PRO A 39 14.548 3.804 6.504 1.00 0.00 H new ATOM 0 HB3 PRO A 39 14.224 5.447 7.020 1.00 0.00 H new ATOM 0 HG2 PRO A 39 12.764 2.914 7.739 1.00 0.00 H new ATOM 0 HG3 PRO A 39 13.228 4.249 8.776 1.00 0.00 H new ATOM 0 HD2 PRO A 39 10.686 3.995 7.829 1.00 0.00 H new ATOM 0 HD3 PRO A 39 11.400 5.568 8.125 1.00 0.00 H new ATOM 573 N TRP A 40 12.421 2.361 5.109 1.00 0.00 N ATOM 574 CA TRP A 40 12.408 1.120 4.343 1.00 0.00 C ATOM 575 C TRP A 40 11.637 1.294 3.039 1.00 0.00 C ATOM 576 O TRP A 40 12.119 0.922 1.968 1.00 0.00 O ATOM 577 CB TRP A 40 11.788 -0.007 5.169 1.00 0.00 C ATOM 578 CG TRP A 40 10.409 0.308 5.665 1.00 0.00 C ATOM 579 CD1 TRP A 40 9.236 0.130 4.989 1.00 0.00 C ATOM 580 CD2 TRP A 40 10.060 0.859 6.940 1.00 0.00 C ATOM 581 NE1 TRP A 40 8.178 0.536 5.768 1.00 0.00 N ATOM 582 CE2 TRP A 40 8.658 0.986 6.968 1.00 0.00 C ATOM 583 CE3 TRP A 40 10.796 1.253 8.059 1.00 0.00 C ATOM 584 CZ2 TRP A 40 7.979 1.494 8.074 1.00 0.00 C ATOM 585 CZ3 TRP A 40 10.121 1.757 9.156 1.00 0.00 C ATOM 586 CH2 TRP A 40 8.725 1.873 9.156 1.00 0.00 C ATOM 0 H TRP A 40 12.046 2.277 6.054 1.00 0.00 H new ATOM 0 HA TRP A 40 13.439 0.860 4.103 1.00 0.00 H new ATOM 0 HB2 TRP A 40 11.750 -0.913 4.564 1.00 0.00 H new ATOM 0 HB3 TRP A 40 12.433 -0.220 6.022 1.00 0.00 H new ATOM 0 HD1 TRP A 40 9.152 -0.271 3.990 1.00 0.00 H new ATOM 0 HE1 TRP A 40 7.195 0.507 5.496 1.00 0.00 H new ATOM 0 HE3 TRP A 40 11.872 1.166 8.068 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 6.903 1.585 8.077 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 10.680 2.066 10.027 1.00 0.00 H new ATOM 0 HH2 TRP A 40 8.227 2.270 10.028 1.00 0.00 H new ATOM 597 N LYS A 41 10.440 1.860 3.135 1.00 0.00 N ATOM 598 CA LYS A 41 9.603 2.085 1.962 1.00 0.00 C ATOM 599 C LYS A 41 10.349 2.898 0.909 1.00 0.00 C ATOM 600 O LYS A 41 11.144 3.778 1.238 1.00 0.00 O ATOM 601 CB LYS A 41 8.315 2.808 2.361 1.00 0.00 C ATOM 602 CG LYS A 41 7.245 1.883 2.915 1.00 0.00 C ATOM 603 CD LYS A 41 6.390 1.292 1.807 1.00 0.00 C ATOM 604 CE LYS A 41 5.444 0.227 2.341 1.00 0.00 C ATOM 605 NZ LYS A 41 4.400 -0.138 1.344 1.00 0.00 N ATOM 0 H LYS A 41 10.027 2.172 4.014 1.00 0.00 H new ATOM 0 HA LYS A 41 9.351 1.114 1.535 1.00 0.00 H new ATOM 0 HB2 LYS A 41 8.550 3.566 3.108 1.00 0.00 H new ATOM 0 HB3 LYS A 41 7.917 3.330 1.491 1.00 0.00 H new ATOM 0 HG2 LYS A 41 7.715 1.079 3.481 1.00 0.00 H new ATOM 0 HG3 LYS A 41 6.611 2.434 3.610 1.00 0.00 H new ATOM 0 HD2 LYS A 41 5.815 2.084 1.328 1.00 0.00 H new ATOM 0 HD3 LYS A 41 7.033 0.858 1.042 1.00 0.00 H new ATOM 0 HE2 LYS A 41 6.014 -0.662 2.612 1.00 0.00 H new ATOM 0 HE3 LYS A 41 4.966 0.589 3.251 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 3.776 -0.866 1.746 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 3.840 0.705 1.104 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 4.855 -0.508 0.485 1.00 0.00 H new ATOM 619 N SER A 42 10.086 2.597 -0.359 1.00 0.00 N ATOM 620 CA SER A 42 10.735 3.298 -1.461 1.00 0.00 C ATOM 621 C SER A 42 10.107 4.672 -1.676 1.00 0.00 C ATOM 622 O SER A 42 9.065 4.988 -1.099 1.00 0.00 O ATOM 623 CB SER A 42 10.637 2.474 -2.746 1.00 0.00 C ATOM 624 OG SER A 42 11.496 1.347 -2.697 1.00 0.00 O ATOM 0 H SER A 42 9.428 1.873 -0.648 1.00 0.00 H new ATOM 0 HA SER A 42 11.786 3.434 -1.204 1.00 0.00 H new ATOM 0 HB2 SER A 42 9.608 2.145 -2.893 1.00 0.00 H new ATOM 0 HB3 SER A 42 10.898 3.097 -3.602 1.00 0.00 H new ATOM 0 HG SER A 42 11.413 0.836 -3.529 1.00 0.00 H new ATOM 630 N LEU A 43 10.748 5.485 -2.509 1.00 0.00 N ATOM 631 CA LEU A 43 10.253 6.826 -2.801 1.00 0.00 C ATOM 632 C LEU A 43 8.981 6.766 -3.640 1.00 0.00 C ATOM 633 O LEU A 43 7.921 7.227 -3.215 1.00 0.00 O ATOM 634 CB LEU A 43 11.323 7.636 -3.534 1.00 0.00 C ATOM 635 CG LEU A 43 10.897 9.020 -4.027 1.00 0.00 C ATOM 636 CD1 LEU A 43 11.005 10.042 -2.905 1.00 0.00 C ATOM 637 CD2 LEU A 43 11.740 9.444 -5.220 1.00 0.00 C ATOM 0 H LEU A 43 11.611 5.239 -2.994 1.00 0.00 H new ATOM 0 HA LEU A 43 10.019 7.315 -1.855 1.00 0.00 H new ATOM 0 HB2 LEU A 43 12.178 7.757 -2.869 1.00 0.00 H new ATOM 0 HB3 LEU A 43 11.665 7.056 -4.391 1.00 0.00 H new ATOM 0 HG LEU A 43 9.856 8.967 -4.344 1.00 0.00 H new ATOM 0 HD11 LEU A 43 10.698 11.021 -3.274 1.00 0.00 H new ATOM 0 HD12 LEU A 43 10.358 9.746 -2.080 1.00 0.00 H new ATOM 0 HD13 LEU A 43 12.037 10.093 -2.557 1.00 0.00 H new ATOM 0 HD21 LEU A 43 11.423 10.431 -5.557 1.00 0.00 H new ATOM 0 HD22 LEU A 43 12.790 9.480 -4.929 1.00 0.00 H new ATOM 0 HD23 LEU A 43 11.612 8.725 -6.030 1.00 0.00 H new ATOM 649 N THR A 44 9.092 6.193 -4.834 1.00 0.00 N ATOM 650 CA THR A 44 7.950 6.072 -5.733 1.00 0.00 C ATOM 651 C THR A 44 6.853 5.212 -5.115 1.00 0.00 C ATOM 652 O THR A 44 5.680 5.583 -5.127 1.00 0.00 O ATOM 653 CB THR A 44 8.363 5.461 -7.086 1.00 0.00 C ATOM 654 OG1 THR A 44 9.706 5.841 -7.404 1.00 0.00 O ATOM 655 CG2 THR A 44 7.426 5.918 -8.193 1.00 0.00 C ATOM 0 H THR A 44 9.961 5.805 -5.201 1.00 0.00 H new ATOM 0 HA THR A 44 7.569 7.080 -5.898 1.00 0.00 H new ATOM 0 HB THR A 44 8.302 4.376 -7.005 1.00 0.00 H new ATOM 0 HG1 THR A 44 9.962 5.448 -8.264 1.00 0.00 H new ATOM 0 HG21 THR A 44 7.737 5.474 -9.139 1.00 0.00 H new ATOM 0 HG22 THR A 44 6.408 5.603 -7.961 1.00 0.00 H new ATOM 0 HG23 THR A 44 7.460 7.005 -8.273 1.00 0.00 H new ATOM 663 N SER A 45 7.242 4.062 -4.574 1.00 0.00 N ATOM 664 CA SER A 45 6.290 3.149 -3.954 1.00 0.00 C ATOM 665 C SER A 45 5.240 3.917 -3.157 1.00 0.00 C ATOM 666 O SER A 45 4.048 3.618 -3.233 1.00 0.00 O ATOM 667 CB SER A 45 7.019 2.163 -3.039 1.00 0.00 C ATOM 668 OG SER A 45 7.754 1.214 -3.793 1.00 0.00 O ATOM 0 H SER A 45 8.210 3.741 -4.553 1.00 0.00 H new ATOM 0 HA SER A 45 5.787 2.595 -4.747 1.00 0.00 H new ATOM 0 HB2 SER A 45 7.693 2.707 -2.377 1.00 0.00 H new ATOM 0 HB3 SER A 45 6.297 1.648 -2.406 1.00 0.00 H new ATOM 0 HG SER A 45 8.080 0.506 -3.199 1.00 0.00 H new ATOM 674 N ILE A 46 5.692 4.908 -2.396 1.00 0.00 N ATOM 675 CA ILE A 46 4.791 5.719 -1.587 1.00 0.00 C ATOM 676 C ILE A 46 3.917 6.610 -2.463 1.00 0.00 C ATOM 677 O ILE A 46 2.735 6.809 -2.178 1.00 0.00 O ATOM 678 CB ILE A 46 5.570 6.602 -0.593 1.00 0.00 C ATOM 679 CG1 ILE A 46 6.390 5.732 0.361 1.00 0.00 C ATOM 680 CG2 ILE A 46 4.613 7.494 0.184 1.00 0.00 C ATOM 681 CD1 ILE A 46 7.446 6.501 1.124 1.00 0.00 C ATOM 0 H ILE A 46 6.676 5.168 -2.323 1.00 0.00 H new ATOM 0 HA ILE A 46 4.158 5.028 -1.030 1.00 0.00 H new ATOM 0 HB ILE A 46 6.255 7.238 -1.153 1.00 0.00 H new ATOM 0 HG12 ILE A 46 5.717 5.252 1.072 1.00 0.00 H new ATOM 0 HG13 ILE A 46 6.871 4.937 -0.208 1.00 0.00 H new ATOM 0 HG21 ILE A 46 5.177 8.112 0.882 1.00 0.00 H new ATOM 0 HG22 ILE A 46 4.069 8.135 -0.510 1.00 0.00 H new ATOM 0 HG23 ILE A 46 3.906 6.875 0.737 1.00 0.00 H new ATOM 0 HD11 ILE A 46 7.988 5.821 1.781 1.00 0.00 H new ATOM 0 HD12 ILE A 46 8.142 6.958 0.421 1.00 0.00 H new ATOM 0 HD13 ILE A 46 6.970 7.279 1.721 1.00 0.00 H new ATOM 693 N ILE A 47 4.504 7.142 -3.530 1.00 0.00 N ATOM 694 CA ILE A 47 3.778 8.009 -4.449 1.00 0.00 C ATOM 695 C ILE A 47 2.552 7.302 -5.018 1.00 0.00 C ATOM 696 O ILE A 47 1.447 7.842 -4.995 1.00 0.00 O ATOM 697 CB ILE A 47 4.674 8.473 -5.612 1.00 0.00 C ATOM 698 CG1 ILE A 47 5.871 9.262 -5.078 1.00 0.00 C ATOM 699 CG2 ILE A 47 3.873 9.314 -6.594 1.00 0.00 C ATOM 700 CD1 ILE A 47 6.963 9.471 -6.103 1.00 0.00 C ATOM 0 H ILE A 47 5.481 6.987 -3.779 1.00 0.00 H new ATOM 0 HA ILE A 47 3.460 8.880 -3.876 1.00 0.00 H new ATOM 0 HB ILE A 47 5.048 7.594 -6.137 1.00 0.00 H new ATOM 0 HG12 ILE A 47 5.526 10.233 -4.723 1.00 0.00 H new ATOM 0 HG13 ILE A 47 6.287 8.738 -4.218 1.00 0.00 H new ATOM 0 HG21 ILE A 47 4.520 9.635 -7.411 1.00 0.00 H new ATOM 0 HG22 ILE A 47 3.050 8.721 -6.994 1.00 0.00 H new ATOM 0 HG23 ILE A 47 3.474 10.190 -6.082 1.00 0.00 H new ATOM 0 HD11 ILE A 47 7.779 10.037 -5.655 1.00 0.00 H new ATOM 0 HD12 ILE A 47 7.335 8.504 -6.441 1.00 0.00 H new ATOM 0 HD13 ILE A 47 6.563 10.023 -6.954 1.00 0.00 H new ATOM 712 N GLU A 48 2.756 6.090 -5.524 1.00 0.00 N ATOM 713 CA GLU A 48 1.666 5.309 -6.098 1.00 0.00 C ATOM 714 C GLU A 48 0.364 5.556 -5.342 1.00 0.00 C ATOM 715 O GLU A 48 -0.666 5.865 -5.943 1.00 0.00 O ATOM 716 CB GLU A 48 2.009 3.818 -6.071 1.00 0.00 C ATOM 717 CG GLU A 48 2.732 3.338 -7.319 1.00 0.00 C ATOM 718 CD GLU A 48 2.889 1.830 -7.358 1.00 0.00 C ATOM 719 OE1 GLU A 48 3.900 1.326 -6.824 1.00 0.00 O ATOM 720 OE2 GLU A 48 2.004 1.154 -7.922 1.00 0.00 O ATOM 0 H GLU A 48 3.665 5.628 -5.548 1.00 0.00 H new ATOM 0 HA GLU A 48 1.531 5.625 -7.132 1.00 0.00 H new ATOM 0 HB2 GLU A 48 2.630 3.612 -5.199 1.00 0.00 H new ATOM 0 HB3 GLU A 48 1.090 3.244 -5.950 1.00 0.00 H new ATOM 0 HG2 GLU A 48 2.182 3.665 -8.201 1.00 0.00 H new ATOM 0 HG3 GLU A 48 3.716 3.803 -7.366 1.00 0.00 H new ATOM 727 N TYR A 49 0.417 5.415 -4.023 1.00 0.00 N ATOM 728 CA TYR A 49 -0.758 5.620 -3.185 1.00 0.00 C ATOM 729 C TYR A 49 -1.359 7.003 -3.418 1.00 0.00 C ATOM 730 O TYR A 49 -2.566 7.142 -3.619 1.00 0.00 O ATOM 731 CB TYR A 49 -0.394 5.452 -1.708 1.00 0.00 C ATOM 732 CG TYR A 49 -1.573 5.095 -0.831 1.00 0.00 C ATOM 733 CD1 TYR A 49 -2.659 5.954 -0.710 1.00 0.00 C ATOM 734 CD2 TYR A 49 -1.599 3.901 -0.122 1.00 0.00 C ATOM 735 CE1 TYR A 49 -3.737 5.632 0.092 1.00 0.00 C ATOM 736 CE2 TYR A 49 -2.674 3.571 0.681 1.00 0.00 C ATOM 737 CZ TYR A 49 -3.741 4.440 0.784 1.00 0.00 C ATOM 738 OH TYR A 49 -4.813 4.115 1.583 1.00 0.00 O ATOM 0 H TYR A 49 1.261 5.160 -3.511 1.00 0.00 H new ATOM 0 HA TYR A 49 -1.501 4.870 -3.456 1.00 0.00 H new ATOM 0 HB2 TYR A 49 0.365 4.675 -1.616 1.00 0.00 H new ATOM 0 HB3 TYR A 49 0.051 6.378 -1.345 1.00 0.00 H new ATOM 0 HD1 TYR A 49 -2.660 6.888 -1.252 1.00 0.00 H new ATOM 0 HD2 TYR A 49 -0.765 3.219 -0.200 1.00 0.00 H new ATOM 0 HE1 TYR A 49 -4.573 6.311 0.176 1.00 0.00 H new ATOM 0 HE2 TYR A 49 -2.679 2.638 1.225 1.00 0.00 H new ATOM 0 HH TYR A 49 -4.658 3.241 1.999 1.00 0.00 H new ATOM 748 N TYR A 50 -0.510 8.023 -3.388 1.00 0.00 N ATOM 749 CA TYR A 50 -0.954 9.395 -3.594 1.00 0.00 C ATOM 750 C TYR A 50 -1.930 9.483 -4.764 1.00 0.00 C ATOM 751 O TYR A 50 -2.959 10.153 -4.681 1.00 0.00 O ATOM 752 CB TYR A 50 0.244 10.311 -3.845 1.00 0.00 C ATOM 753 CG TYR A 50 -0.136 11.753 -4.096 1.00 0.00 C ATOM 754 CD1 TYR A 50 -1.071 12.395 -3.292 1.00 0.00 C ATOM 755 CD2 TYR A 50 0.438 12.474 -5.135 1.00 0.00 C ATOM 756 CE1 TYR A 50 -1.422 13.711 -3.517 1.00 0.00 C ATOM 757 CE2 TYR A 50 0.094 13.791 -5.366 1.00 0.00 C ATOM 758 CZ TYR A 50 -0.837 14.405 -4.555 1.00 0.00 C ATOM 759 OH TYR A 50 -1.184 15.718 -4.783 1.00 0.00 O ATOM 0 H TYR A 50 0.492 7.925 -3.223 1.00 0.00 H new ATOM 0 HA TYR A 50 -1.468 9.721 -2.690 1.00 0.00 H new ATOM 0 HB2 TYR A 50 0.912 10.265 -2.985 1.00 0.00 H new ATOM 0 HB3 TYR A 50 0.803 9.937 -4.703 1.00 0.00 H new ATOM 0 HD1 TYR A 50 -1.531 11.855 -2.477 1.00 0.00 H new ATOM 0 HD2 TYR A 50 1.166 11.996 -5.773 1.00 0.00 H new ATOM 0 HE1 TYR A 50 -2.151 14.194 -2.883 1.00 0.00 H new ATOM 0 HE2 TYR A 50 0.552 14.337 -6.177 1.00 0.00 H new ATOM 0 HH TYR A 50 -0.680 16.061 -5.550 1.00 0.00 H new