USER MOD reduce.3.24.130724 H: found=0, std=0, add=438, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 426 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 65 HIS : no HD1:sc=-0.00142 X(o=-0.78,f=-0.91) USER MOD Set 1.2: A 67 TYR OH : rot 180:sc= -0.778 USER MOD Set 2.1: A 45 CYS SG : rot 136:sc= 2.45 USER MOD Set 2.2: A 48 CYS SG : rot -64:sc= -0.88 USER MOD Set 2.3: A 68 CYS SG : rot -136:sc= -0.566 USER MOD Set 2.4: A 71 HIS : no HD1:sc= -8.22! C(o=-7.2!,f=-9.3!) USER MOD Set 3.1: A 34 ASN : amide:sc= -0.284 K(o=0.078,f=-1.8!) USER MOD Set 3.2: A 59 GLN : amide:sc= 0.362 K(o=0.078,f=-2.8) USER MOD Set 4.1: A 18 CYS SG : rot 164:sc= -1.2 USER MOD Set 4.2: A 21 CYS SG : rot -30:sc= -0.717 USER MOD Set 4.3: A 39 HIS : +bothHN:sc= -6.64! C(o=-8.6!,f=-12!) USER MOD Set 4.4: A 42 CYS SG : rot 180:sc= 0 USER MOD Single : A 24 HIS : no HE2:sc= 0.599 K(o=0.6,f=-2.1!) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 CYS SG : rot 48:sc= -0.139 USER MOD Single : A 36 HIS : no HD1:sc= -0.174 X(o=-0.17,f=-0.012) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 46 HIS :FLIP no HD1:sc= -1.45 F(o=-3.3!,f=-1.4) USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD Single : A 51 THR OG1 : rot 180:sc= 0 USER MOD Single : A 57 TYR OH : rot 180:sc= 0 USER MOD Single : A 60 HIS : no HE2:sc= -3.01 K(o=-3,f=-5.5!) USER MOD Single : A 70 GLN : amide:sc=-0.000252 X(o=-0.00025,f=0) USER MOD Single : A 74 GLN : amide:sc= 0 X(o=0,f=-0.062) USER MOD ----------------------------------------------------------------- ATOM 166 N ASP A 16 8.036 10.037 -3.748 1.00 0.00 N ATOM 167 CA ASP A 16 8.169 9.486 -2.404 1.00 0.00 C ATOM 168 C ASP A 16 6.955 9.837 -1.550 1.00 0.00 C ATOM 169 O ASP A 16 7.074 10.526 -0.536 1.00 0.00 O ATOM 170 CB ASP A 16 9.444 10.007 -1.739 1.00 0.00 C ATOM 171 CG ASP A 16 10.004 9.035 -0.719 1.00 0.00 C ATOM 172 OD1 ASP A 16 10.099 7.831 -1.038 1.00 0.00 O ATOM 173 OD2 ASP A 16 10.347 9.478 0.397 1.00 0.00 O ATOM 0 HA ASP A 16 8.230 8.401 -2.488 1.00 0.00 H new ATOM 0 HB2 ASP A 16 10.196 10.200 -2.504 1.00 0.00 H new ATOM 0 HB3 ASP A 16 9.233 10.959 -1.252 1.00 0.00 H new ATOM 178 N LEU A 17 5.787 9.361 -1.967 1.00 0.00 N ATOM 179 CA LEU A 17 4.549 9.625 -1.241 1.00 0.00 C ATOM 180 C LEU A 17 3.811 8.327 -0.933 1.00 0.00 C ATOM 181 O LEU A 17 3.662 7.464 -1.799 1.00 0.00 O ATOM 182 CB LEU A 17 3.648 10.558 -2.053 1.00 0.00 C ATOM 183 CG LEU A 17 4.362 11.612 -2.899 1.00 0.00 C ATOM 184 CD1 LEU A 17 3.387 12.278 -3.856 1.00 0.00 C ATOM 185 CD2 LEU A 17 5.029 12.649 -2.007 1.00 0.00 C ATOM 0 H LEU A 17 5.671 8.790 -2.804 1.00 0.00 H new ATOM 0 HA LEU A 17 4.805 10.107 -0.298 1.00 0.00 H new ATOM 0 HB2 LEU A 17 3.029 9.950 -2.713 1.00 0.00 H new ATOM 0 HB3 LEU A 17 2.974 11.069 -1.365 1.00 0.00 H new ATOM 0 HG LEU A 17 5.135 11.116 -3.487 1.00 0.00 H new ATOM 0 HD11 LEU A 17 3.913 13.025 -4.450 1.00 0.00 H new ATOM 0 HD12 LEU A 17 2.956 11.527 -4.518 1.00 0.00 H new ATOM 0 HD13 LEU A 17 2.592 12.760 -3.288 1.00 0.00 H new ATOM 0 HD21 LEU A 17 5.533 13.392 -2.626 1.00 0.00 H new ATOM 0 HD22 LEU A 17 4.274 13.140 -1.393 1.00 0.00 H new ATOM 0 HD23 LEU A 17 5.759 12.159 -1.362 1.00 0.00 H new ATOM 197 N CYS A 18 3.348 8.195 0.306 1.00 0.00 N ATOM 198 CA CYS A 18 2.623 7.003 0.729 1.00 0.00 C ATOM 199 C CYS A 18 1.684 6.518 -0.372 1.00 0.00 C ATOM 200 O CYS A 18 1.315 7.279 -1.267 1.00 0.00 O ATOM 201 CB CYS A 18 1.827 7.291 2.003 1.00 0.00 C ATOM 202 SG CYS A 18 0.705 5.944 2.500 1.00 0.00 S ATOM 0 H CYS A 18 3.462 8.899 1.035 1.00 0.00 H new ATOM 0 HA CYS A 18 3.351 6.218 0.933 1.00 0.00 H new ATOM 0 HB2 CYS A 18 2.524 7.488 2.817 1.00 0.00 H new ATOM 0 HB3 CYS A 18 1.244 8.200 1.856 1.00 0.00 H new ATOM 0 HG CYS A 18 0.333 6.121 3.733 1.00 0.00 H new ATOM 207 N ALA A 19 1.301 5.248 -0.298 1.00 0.00 N ATOM 208 CA ALA A 19 0.403 4.662 -1.286 1.00 0.00 C ATOM 209 C ALA A 19 -1.045 4.717 -0.813 1.00 0.00 C ATOM 210 O ALA A 19 -1.958 4.960 -1.603 1.00 0.00 O ATOM 211 CB ALA A 19 0.809 3.226 -1.582 1.00 0.00 C ATOM 0 H ALA A 19 1.598 4.605 0.436 1.00 0.00 H new ATOM 0 HA ALA A 19 0.481 5.247 -2.203 1.00 0.00 H new ATOM 0 HB1 ALA A 19 0.130 2.801 -2.321 1.00 0.00 H new ATOM 0 HB2 ALA A 19 1.827 3.209 -1.972 1.00 0.00 H new ATOM 0 HB3 ALA A 19 0.762 2.638 -0.665 1.00 0.00 H new ATOM 217 N LEU A 20 -1.250 4.491 0.480 1.00 0.00 N ATOM 218 CA LEU A 20 -2.589 4.514 1.059 1.00 0.00 C ATOM 219 C LEU A 20 -3.264 5.860 0.815 1.00 0.00 C ATOM 220 O LEU A 20 -4.162 5.974 -0.020 1.00 0.00 O ATOM 221 CB LEU A 20 -2.522 4.229 2.560 1.00 0.00 C ATOM 222 CG LEU A 20 -2.714 2.770 2.975 1.00 0.00 C ATOM 223 CD1 LEU A 20 -1.382 2.037 2.981 1.00 0.00 C ATOM 224 CD2 LEU A 20 -3.376 2.688 4.343 1.00 0.00 C ATOM 0 H LEU A 20 -0.506 4.290 1.148 1.00 0.00 H new ATOM 0 HA LEU A 20 -3.181 3.738 0.574 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -1.554 4.567 2.931 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -3.282 4.831 3.058 1.00 0.00 H new ATOM 0 HG LEU A 20 -3.367 2.288 2.247 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -1.539 1.000 3.279 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -0.946 2.066 1.982 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -0.705 2.519 3.686 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -3.505 1.642 4.623 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -2.748 3.186 5.082 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -4.350 3.176 4.306 1.00 0.00 H new ATOM 236 N CYS A 21 -2.824 6.878 1.547 1.00 0.00 N ATOM 237 CA CYS A 21 -3.384 8.217 1.410 1.00 0.00 C ATOM 238 C CYS A 21 -2.811 8.923 0.185 1.00 0.00 C ATOM 239 O CYS A 21 -3.552 9.434 -0.654 1.00 0.00 O ATOM 240 CB CYS A 21 -3.100 9.042 2.667 1.00 0.00 C ATOM 241 SG CYS A 21 -1.345 9.078 3.152 1.00 0.00 S ATOM 0 H CYS A 21 -2.081 6.801 2.241 1.00 0.00 H new ATOM 0 HA CYS A 21 -4.462 8.122 1.282 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -3.441 10.064 2.503 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -3.686 8.639 3.493 1.00 0.00 H new ATOM 0 HG CYS A 21 -0.771 7.969 2.788 1.00 0.00 H new ATOM 246 N GLY A 22 -1.485 8.947 0.088 1.00 0.00 N ATOM 247 CA GLY A 22 -0.834 9.592 -1.037 1.00 0.00 C ATOM 248 C GLY A 22 -0.209 10.921 -0.662 1.00 0.00 C ATOM 249 O GLY A 22 -0.222 11.865 -1.451 1.00 0.00 O ATOM 0 H GLY A 22 -0.850 8.531 0.769 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -0.064 8.931 -1.435 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -1.562 9.748 -1.833 1.00 0.00 H new ATOM 253 N GLU A 23 0.338 10.995 0.547 1.00 0.00 N ATOM 254 CA GLU A 23 0.969 12.219 1.026 1.00 0.00 C ATOM 255 C GLU A 23 2.486 12.065 1.078 1.00 0.00 C ATOM 256 O GLU A 23 3.021 10.983 0.836 1.00 0.00 O ATOM 257 CB GLU A 23 0.435 12.586 2.412 1.00 0.00 C ATOM 258 CG GLU A 23 -1.047 12.921 2.425 1.00 0.00 C ATOM 259 CD GLU A 23 -1.513 13.453 3.766 1.00 0.00 C ATOM 260 OE1 GLU A 23 -0.884 14.401 4.280 1.00 0.00 O ATOM 261 OE2 GLU A 23 -2.509 12.921 4.301 1.00 0.00 O ATOM 0 H GLU A 23 0.357 10.222 1.212 1.00 0.00 H new ATOM 0 HA GLU A 23 0.726 13.020 0.327 1.00 0.00 H new ATOM 0 HB2 GLU A 23 0.617 11.755 3.094 1.00 0.00 H new ATOM 0 HB3 GLU A 23 0.995 13.440 2.793 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -1.255 13.661 1.652 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -1.620 12.028 2.174 1.00 0.00 H new ATOM 268 N HIS A 24 3.176 13.157 1.394 1.00 0.00 N ATOM 269 CA HIS A 24 4.632 13.145 1.478 1.00 0.00 C ATOM 270 C HIS A 24 5.109 12.105 2.488 1.00 0.00 C ATOM 271 O HIS A 24 4.394 11.767 3.431 1.00 0.00 O ATOM 272 CB HIS A 24 5.153 14.528 1.868 1.00 0.00 C ATOM 273 CG HIS A 24 6.513 14.832 1.320 1.00 0.00 C ATOM 274 ND1 HIS A 24 7.678 14.375 1.899 1.00 0.00 N ATOM 275 CD2 HIS A 24 6.890 15.551 0.236 1.00 0.00 C ATOM 276 CE1 HIS A 24 8.713 14.801 1.197 1.00 0.00 C ATOM 277 NE2 HIS A 24 8.262 15.516 0.182 1.00 0.00 N ATOM 0 H HIS A 24 2.750 14.061 1.596 1.00 0.00 H new ATOM 0 HA HIS A 24 5.026 12.881 0.497 1.00 0.00 H new ATOM 0 HB2 HIS A 24 4.451 15.284 1.516 1.00 0.00 H new ATOM 0 HB3 HIS A 24 5.183 14.603 2.955 1.00 0.00 H new ATOM 0 HD1 HIS A 24 7.732 13.798 2.738 1.00 0.00 H new ATOM 0 HD2 HIS A 24 6.234 16.057 -0.457 1.00 0.00 H new ATOM 0 HE1 HIS A 24 9.751 14.599 1.416 1.00 0.00 H new ATOM 285 N LEU A 25 6.321 11.601 2.282 1.00 0.00 N ATOM 286 CA LEU A 25 6.894 10.599 3.174 1.00 0.00 C ATOM 287 C LEU A 25 8.157 11.126 3.846 1.00 0.00 C ATOM 288 O LEU A 25 8.615 12.231 3.551 1.00 0.00 O ATOM 289 CB LEU A 25 7.212 9.319 2.398 1.00 0.00 C ATOM 290 CG LEU A 25 6.015 8.438 2.038 1.00 0.00 C ATOM 291 CD1 LEU A 25 6.315 7.611 0.798 1.00 0.00 C ATOM 292 CD2 LEU A 25 5.646 7.536 3.207 1.00 0.00 C ATOM 0 H LEU A 25 6.926 11.870 1.506 1.00 0.00 H new ATOM 0 HA LEU A 25 6.160 10.375 3.948 1.00 0.00 H new ATOM 0 HB2 LEU A 25 7.725 9.594 1.477 1.00 0.00 H new ATOM 0 HB3 LEU A 25 7.911 8.725 2.987 1.00 0.00 H new ATOM 0 HG LEU A 25 5.164 9.084 1.821 1.00 0.00 H new ATOM 0 HD11 LEU A 25 5.452 6.990 0.557 1.00 0.00 H new ATOM 0 HD12 LEU A 25 6.529 8.275 -0.039 1.00 0.00 H new ATOM 0 HD13 LEU A 25 7.179 6.974 0.986 1.00 0.00 H new ATOM 0 HD21 LEU A 25 4.792 6.916 2.933 1.00 0.00 H new ATOM 0 HD22 LEU A 25 6.494 6.897 3.455 1.00 0.00 H new ATOM 0 HD23 LEU A 25 5.388 8.148 4.071 1.00 0.00 H new ATOM 304 N TYR A 26 8.718 10.330 4.749 1.00 0.00 N ATOM 305 CA TYR A 26 9.929 10.716 5.463 1.00 0.00 C ATOM 306 C TYR A 26 10.937 9.572 5.485 1.00 0.00 C ATOM 307 O TYR A 26 10.679 8.491 4.955 1.00 0.00 O ATOM 308 CB TYR A 26 9.589 11.139 6.894 1.00 0.00 C ATOM 309 CG TYR A 26 10.653 11.998 7.540 1.00 0.00 C ATOM 310 CD1 TYR A 26 10.919 13.278 7.070 1.00 0.00 C ATOM 311 CD2 TYR A 26 11.392 11.529 8.619 1.00 0.00 C ATOM 312 CE1 TYR A 26 11.890 14.067 7.657 1.00 0.00 C ATOM 313 CE2 TYR A 26 12.363 12.311 9.213 1.00 0.00 C ATOM 314 CZ TYR A 26 12.609 13.579 8.728 1.00 0.00 C ATOM 315 OH TYR A 26 13.578 14.360 9.316 1.00 0.00 O ATOM 0 H TYR A 26 8.353 9.412 5.004 1.00 0.00 H new ATOM 0 HA TYR A 26 10.377 11.560 4.938 1.00 0.00 H new ATOM 0 HB2 TYR A 26 8.646 11.686 6.888 1.00 0.00 H new ATOM 0 HB3 TYR A 26 9.436 10.247 7.501 1.00 0.00 H new ATOM 0 HD1 TYR A 26 10.357 13.663 6.232 1.00 0.00 H new ATOM 0 HD2 TYR A 26 11.204 10.536 9.000 1.00 0.00 H new ATOM 0 HE1 TYR A 26 12.085 15.060 7.279 1.00 0.00 H new ATOM 0 HE2 TYR A 26 12.927 11.932 10.053 1.00 0.00 H new ATOM 0 HH TYR A 26 13.989 13.868 10.057 1.00 0.00 H new ATOM 325 N VAL A 27 12.088 9.818 6.103 1.00 0.00 N ATOM 326 CA VAL A 27 13.136 8.809 6.197 1.00 0.00 C ATOM 327 C VAL A 27 12.797 7.760 7.250 1.00 0.00 C ATOM 328 O VAL A 27 12.773 6.562 6.964 1.00 0.00 O ATOM 329 CB VAL A 27 14.497 9.443 6.541 1.00 0.00 C ATOM 330 CG1 VAL A 27 15.590 8.386 6.557 1.00 0.00 C ATOM 331 CG2 VAL A 27 14.831 10.552 5.555 1.00 0.00 C ATOM 0 H VAL A 27 12.318 10.708 6.546 1.00 0.00 H new ATOM 0 HA VAL A 27 13.202 8.331 5.220 1.00 0.00 H new ATOM 0 HB VAL A 27 14.434 9.880 7.538 1.00 0.00 H new ATOM 0 HG11 VAL A 27 16.544 8.853 6.802 1.00 0.00 H new ATOM 0 HG12 VAL A 27 15.354 7.629 7.305 1.00 0.00 H new ATOM 0 HG13 VAL A 27 15.657 7.917 5.575 1.00 0.00 H new ATOM 0 HG21 VAL A 27 15.796 10.989 5.812 1.00 0.00 H new ATOM 0 HG22 VAL A 27 14.876 10.141 4.547 1.00 0.00 H new ATOM 0 HG23 VAL A 27 14.060 11.322 5.598 1.00 0.00 H new ATOM 341 N LEU A 28 12.534 8.217 8.469 1.00 0.00 N ATOM 342 CA LEU A 28 12.195 7.318 9.567 1.00 0.00 C ATOM 343 C LEU A 28 10.691 7.069 9.622 1.00 0.00 C ATOM 344 O LEU A 28 10.140 6.776 10.682 1.00 0.00 O ATOM 345 CB LEU A 28 12.676 7.901 10.897 1.00 0.00 C ATOM 346 CG LEU A 28 14.190 8.030 11.065 1.00 0.00 C ATOM 347 CD1 LEU A 28 14.522 8.910 12.260 1.00 0.00 C ATOM 348 CD2 LEU A 28 14.830 6.658 11.217 1.00 0.00 C ATOM 0 H LEU A 28 12.549 9.205 8.722 1.00 0.00 H new ATOM 0 HA LEU A 28 12.696 6.366 9.392 1.00 0.00 H new ATOM 0 HB2 LEU A 28 12.232 8.889 11.020 1.00 0.00 H new ATOM 0 HB3 LEU A 28 12.293 7.277 11.704 1.00 0.00 H new ATOM 0 HG LEU A 28 14.596 8.500 10.169 1.00 0.00 H new ATOM 0 HD11 LEU A 28 15.604 8.990 12.363 1.00 0.00 H new ATOM 0 HD12 LEU A 28 14.097 9.903 12.110 1.00 0.00 H new ATOM 0 HD13 LEU A 28 14.103 8.469 13.164 1.00 0.00 H new ATOM 0 HD21 LEU A 28 15.908 6.770 11.335 1.00 0.00 H new ATOM 0 HD22 LEU A 28 14.418 6.160 12.095 1.00 0.00 H new ATOM 0 HD23 LEU A 28 14.623 6.060 10.330 1.00 0.00 H new ATOM 360 N GLU A 29 10.035 7.186 8.472 1.00 0.00 N ATOM 361 CA GLU A 29 8.595 6.972 8.390 1.00 0.00 C ATOM 362 C GLU A 29 8.243 6.089 7.197 1.00 0.00 C ATOM 363 O GLU A 29 7.535 5.092 7.337 1.00 0.00 O ATOM 364 CB GLU A 29 7.863 8.312 8.281 1.00 0.00 C ATOM 365 CG GLU A 29 8.185 9.276 9.410 1.00 0.00 C ATOM 366 CD GLU A 29 7.327 10.525 9.373 1.00 0.00 C ATOM 367 OE1 GLU A 29 7.088 11.047 8.264 1.00 0.00 O ATOM 368 OE2 GLU A 29 6.896 10.982 10.452 1.00 0.00 O ATOM 0 H GLU A 29 10.477 7.428 7.585 1.00 0.00 H new ATOM 0 HA GLU A 29 8.277 6.465 9.301 1.00 0.00 H new ATOM 0 HB2 GLU A 29 8.120 8.780 7.331 1.00 0.00 H new ATOM 0 HB3 GLU A 29 6.789 8.129 8.266 1.00 0.00 H new ATOM 0 HG2 GLU A 29 8.044 8.771 10.365 1.00 0.00 H new ATOM 0 HG3 GLU A 29 9.236 9.560 9.352 1.00 0.00 H new ATOM 375 N ARG A 30 8.742 6.463 6.023 1.00 0.00 N ATOM 376 CA ARG A 30 8.480 5.707 4.805 1.00 0.00 C ATOM 377 C ARG A 30 8.665 4.211 5.043 1.00 0.00 C ATOM 378 O ARG A 30 9.539 3.797 5.806 1.00 0.00 O ATOM 379 CB ARG A 30 9.406 6.174 3.680 1.00 0.00 C ATOM 380 CG ARG A 30 10.839 5.691 3.831 1.00 0.00 C ATOM 381 CD ARG A 30 11.804 6.554 3.033 1.00 0.00 C ATOM 382 NE ARG A 30 13.181 6.406 3.497 1.00 0.00 N ATOM 383 CZ ARG A 30 14.243 6.678 2.745 1.00 0.00 C ATOM 384 NH1 ARG A 30 14.085 7.110 1.502 1.00 0.00 N ATOM 385 NH2 ARG A 30 15.464 6.518 3.238 1.00 0.00 N ATOM 0 H ARG A 30 9.330 7.286 5.890 1.00 0.00 H new ATOM 0 HA ARG A 30 7.445 5.885 4.512 1.00 0.00 H new ATOM 0 HB2 ARG A 30 9.012 5.822 2.727 1.00 0.00 H new ATOM 0 HB3 ARG A 30 9.400 7.263 3.645 1.00 0.00 H new ATOM 0 HG2 ARG A 30 11.120 5.707 4.884 1.00 0.00 H new ATOM 0 HG3 ARG A 30 10.913 4.656 3.497 1.00 0.00 H new ATOM 0 HD2 ARG A 30 11.745 6.284 1.979 1.00 0.00 H new ATOM 0 HD3 ARG A 30 11.505 7.599 3.111 1.00 0.00 H new ATOM 0 HE ARG A 30 13.336 6.076 4.450 1.00 0.00 H new ATOM 0 HH11 ARG A 30 13.147 7.234 1.121 1.00 0.00 H new ATOM 0 HH12 ARG A 30 14.901 7.318 0.927 1.00 0.00 H new ATOM 0 HH21 ARG A 30 15.588 6.186 4.194 1.00 0.00 H new ATOM 0 HH22 ARG A 30 16.279 6.727 2.661 1.00 0.00 H new ATOM 399 N LEU A 31 7.838 3.406 4.386 1.00 0.00 N ATOM 400 CA LEU A 31 7.910 1.956 4.526 1.00 0.00 C ATOM 401 C LEU A 31 8.329 1.302 3.213 1.00 0.00 C ATOM 402 O LEU A 31 7.503 1.082 2.327 1.00 0.00 O ATOM 403 CB LEU A 31 6.558 1.400 4.977 1.00 0.00 C ATOM 404 CG LEU A 31 6.365 1.246 6.486 1.00 0.00 C ATOM 405 CD1 LEU A 31 4.913 1.492 6.867 1.00 0.00 C ATOM 406 CD2 LEU A 31 6.811 -0.135 6.943 1.00 0.00 C ATOM 0 H LEU A 31 7.110 3.733 3.751 1.00 0.00 H new ATOM 0 HA LEU A 31 8.661 1.725 5.281 1.00 0.00 H new ATOM 0 HB2 LEU A 31 5.773 2.053 4.595 1.00 0.00 H new ATOM 0 HB3 LEU A 31 6.415 0.425 4.511 1.00 0.00 H new ATOM 0 HG LEU A 31 6.982 1.990 6.989 1.00 0.00 H new ATOM 0 HD11 LEU A 31 4.795 1.378 7.945 1.00 0.00 H new ATOM 0 HD12 LEU A 31 4.627 2.503 6.576 1.00 0.00 H new ATOM 0 HD13 LEU A 31 4.275 0.772 6.354 1.00 0.00 H new ATOM 0 HD21 LEU A 31 6.666 -0.226 8.019 1.00 0.00 H new ATOM 0 HD22 LEU A 31 6.221 -0.896 6.432 1.00 0.00 H new ATOM 0 HD23 LEU A 31 7.866 -0.274 6.706 1.00 0.00 H new ATOM 418 N CYS A 32 9.615 0.993 3.097 1.00 0.00 N ATOM 419 CA CYS A 32 10.144 0.363 1.892 1.00 0.00 C ATOM 420 C CYS A 32 9.628 -1.066 1.755 1.00 0.00 C ATOM 421 O CYS A 32 10.248 -2.011 2.241 1.00 0.00 O ATOM 422 CB CYS A 32 11.673 0.364 1.920 1.00 0.00 C ATOM 423 SG CYS A 32 12.385 -0.355 3.419 1.00 0.00 S ATOM 0 H CYS A 32 10.311 1.168 3.822 1.00 0.00 H new ATOM 0 HA CYS A 32 9.803 0.938 1.031 1.00 0.00 H new ATOM 0 HB2 CYS A 32 12.042 -0.187 1.055 1.00 0.00 H new ATOM 0 HB3 CYS A 32 12.027 1.390 1.819 1.00 0.00 H new ATOM 0 HG CYS A 32 11.809 -1.493 3.670 1.00 0.00 H new ATOM 429 N VAL A 33 8.487 -1.215 1.089 1.00 0.00 N ATOM 430 CA VAL A 33 7.886 -2.528 0.887 1.00 0.00 C ATOM 431 C VAL A 33 7.446 -2.715 -0.560 1.00 0.00 C ATOM 432 O VAL A 33 6.777 -1.856 -1.132 1.00 0.00 O ATOM 433 CB VAL A 33 6.672 -2.738 1.812 1.00 0.00 C ATOM 434 CG1 VAL A 33 6.367 -4.220 1.966 1.00 0.00 C ATOM 435 CG2 VAL A 33 6.917 -2.092 3.167 1.00 0.00 C ATOM 0 H VAL A 33 7.961 -0.443 0.680 1.00 0.00 H new ATOM 0 HA VAL A 33 8.651 -3.266 1.129 1.00 0.00 H new ATOM 0 HB VAL A 33 5.805 -2.259 1.358 1.00 0.00 H new ATOM 0 HG11 VAL A 33 5.507 -4.348 2.623 1.00 0.00 H new ATOM 0 HG12 VAL A 33 6.145 -4.649 0.989 1.00 0.00 H new ATOM 0 HG13 VAL A 33 7.231 -4.726 2.397 1.00 0.00 H new ATOM 0 HG21 VAL A 33 6.049 -2.250 3.808 1.00 0.00 H new ATOM 0 HG22 VAL A 33 7.796 -2.540 3.630 1.00 0.00 H new ATOM 0 HG23 VAL A 33 7.081 -1.022 3.036 1.00 0.00 H new ATOM 445 N ASN A 34 7.828 -3.845 -1.148 1.00 0.00 N ATOM 446 CA ASN A 34 7.473 -4.145 -2.530 1.00 0.00 C ATOM 447 C ASN A 34 7.773 -2.957 -3.439 1.00 0.00 C ATOM 448 O ASN A 34 6.965 -2.597 -4.295 1.00 0.00 O ATOM 449 CB ASN A 34 5.993 -4.517 -2.629 1.00 0.00 C ATOM 450 CG ASN A 34 5.711 -5.914 -2.110 1.00 0.00 C ATOM 451 OD1 ASN A 34 6.611 -6.750 -2.027 1.00 0.00 O ATOM 452 ND2 ASN A 34 4.457 -6.173 -1.759 1.00 0.00 N ATOM 0 H ASN A 34 8.383 -4.567 -0.689 1.00 0.00 H new ATOM 0 HA ASN A 34 8.076 -4.992 -2.858 1.00 0.00 H new ATOM 0 HB2 ASN A 34 5.402 -3.796 -2.064 1.00 0.00 H new ATOM 0 HB3 ASN A 34 5.673 -4.447 -3.668 1.00 0.00 H new ATOM 0 HD21 ASN A 34 4.207 -7.096 -1.404 1.00 0.00 H new ATOM 0 HD22 ASN A 34 3.744 -5.449 -1.845 1.00 0.00 H new ATOM 459 N GLY A 35 8.941 -2.351 -3.247 1.00 0.00 N ATOM 460 CA GLY A 35 9.327 -1.210 -4.057 1.00 0.00 C ATOM 461 C GLY A 35 8.388 -0.033 -3.884 1.00 0.00 C ATOM 462 O GLY A 35 8.309 0.840 -4.750 1.00 0.00 O ATOM 0 H GLY A 35 9.627 -2.630 -2.545 1.00 0.00 H new ATOM 0 HA2 GLY A 35 10.339 -0.905 -3.791 1.00 0.00 H new ATOM 0 HA3 GLY A 35 9.347 -1.503 -5.107 1.00 0.00 H new ATOM 466 N HIS A 36 7.672 -0.007 -2.764 1.00 0.00 N ATOM 467 CA HIS A 36 6.733 1.072 -2.482 1.00 0.00 C ATOM 468 C HIS A 36 6.978 1.656 -1.094 1.00 0.00 C ATOM 469 O HIS A 36 7.589 1.015 -0.238 1.00 0.00 O ATOM 470 CB HIS A 36 5.294 0.565 -2.588 1.00 0.00 C ATOM 471 CG HIS A 36 4.942 0.041 -3.946 1.00 0.00 C ATOM 472 ND1 HIS A 36 5.168 0.749 -5.108 1.00 0.00 N ATOM 473 CD2 HIS A 36 4.379 -1.130 -4.325 1.00 0.00 C ATOM 474 CE1 HIS A 36 4.757 0.037 -6.142 1.00 0.00 C ATOM 475 NE2 HIS A 36 4.275 -1.108 -5.694 1.00 0.00 N ATOM 0 H HIS A 36 7.725 -0.721 -2.037 1.00 0.00 H new ATOM 0 HA HIS A 36 6.889 1.858 -3.221 1.00 0.00 H new ATOM 0 HB2 HIS A 36 5.140 -0.224 -1.852 1.00 0.00 H new ATOM 0 HB3 HIS A 36 4.612 1.376 -2.333 1.00 0.00 H new ATOM 0 HD2 HIS A 36 4.069 -1.933 -3.672 1.00 0.00 H new ATOM 0 HE1 HIS A 36 4.807 0.340 -7.178 1.00 0.00 H new ATOM 0 HE2 HIS A 36 3.888 -1.855 -6.271 1.00 0.00 H new ATOM 483 N PHE A 37 6.498 2.876 -0.878 1.00 0.00 N ATOM 484 CA PHE A 37 6.667 3.548 0.406 1.00 0.00 C ATOM 485 C PHE A 37 5.315 3.826 1.056 1.00 0.00 C ATOM 486 O PHE A 37 4.414 4.381 0.427 1.00 0.00 O ATOM 487 CB PHE A 37 7.437 4.858 0.223 1.00 0.00 C ATOM 488 CG PHE A 37 8.864 4.660 -0.201 1.00 0.00 C ATOM 489 CD1 PHE A 37 9.791 4.115 0.672 1.00 0.00 C ATOM 490 CD2 PHE A 37 9.278 5.019 -1.474 1.00 0.00 C ATOM 491 CE1 PHE A 37 11.105 3.933 0.285 1.00 0.00 C ATOM 492 CE2 PHE A 37 10.591 4.839 -1.867 1.00 0.00 C ATOM 493 CZ PHE A 37 11.505 4.294 -0.987 1.00 0.00 C ATOM 0 H PHE A 37 5.989 3.420 -1.575 1.00 0.00 H new ATOM 0 HA PHE A 37 7.237 2.889 1.061 1.00 0.00 H new ATOM 0 HB2 PHE A 37 6.927 5.469 -0.521 1.00 0.00 H new ATOM 0 HB3 PHE A 37 7.419 5.415 1.160 1.00 0.00 H new ATOM 0 HD1 PHE A 37 9.483 3.829 1.667 1.00 0.00 H new ATOM 0 HD2 PHE A 37 8.567 5.444 -2.167 1.00 0.00 H new ATOM 0 HE1 PHE A 37 11.818 3.509 0.976 1.00 0.00 H new ATOM 0 HE2 PHE A 37 10.902 5.124 -2.861 1.00 0.00 H new ATOM 0 HZ PHE A 37 12.531 4.150 -1.293 1.00 0.00 H new ATOM 503 N PHE A 38 5.181 3.435 2.319 1.00 0.00 N ATOM 504 CA PHE A 38 3.939 3.640 3.055 1.00 0.00 C ATOM 505 C PHE A 38 4.211 4.276 4.415 1.00 0.00 C ATOM 506 O PHE A 38 5.335 4.239 4.917 1.00 0.00 O ATOM 507 CB PHE A 38 3.205 2.310 3.239 1.00 0.00 C ATOM 508 CG PHE A 38 3.065 1.522 1.969 1.00 0.00 C ATOM 509 CD1 PHE A 38 4.089 0.695 1.535 1.00 0.00 C ATOM 510 CD2 PHE A 38 1.910 1.607 1.208 1.00 0.00 C ATOM 511 CE1 PHE A 38 3.963 -0.033 0.366 1.00 0.00 C ATOM 512 CE2 PHE A 38 1.779 0.882 0.039 1.00 0.00 C ATOM 513 CZ PHE A 38 2.807 0.062 -0.383 1.00 0.00 C ATOM 0 H PHE A 38 5.917 2.974 2.854 1.00 0.00 H new ATOM 0 HA PHE A 38 3.311 4.317 2.476 1.00 0.00 H new ATOM 0 HB2 PHE A 38 3.740 1.708 3.974 1.00 0.00 H new ATOM 0 HB3 PHE A 38 2.213 2.505 3.647 1.00 0.00 H new ATOM 0 HD1 PHE A 38 4.996 0.618 2.116 1.00 0.00 H new ATOM 0 HD2 PHE A 38 1.103 2.247 1.532 1.00 0.00 H new ATOM 0 HE1 PHE A 38 4.768 -0.675 0.039 1.00 0.00 H new ATOM 0 HE2 PHE A 38 0.873 0.957 -0.544 1.00 0.00 H new ATOM 0 HZ PHE A 38 2.707 -0.504 -1.297 1.00 0.00 H new ATOM 523 N HIS A 39 3.174 4.861 5.006 1.00 0.00 N ATOM 524 CA HIS A 39 3.301 5.506 6.308 1.00 0.00 C ATOM 525 C HIS A 39 3.221 4.479 7.434 1.00 0.00 C ATOM 526 O HIS A 39 2.324 3.636 7.455 1.00 0.00 O ATOM 527 CB HIS A 39 2.208 6.561 6.487 1.00 0.00 C ATOM 528 CG HIS A 39 2.374 7.752 5.594 1.00 0.00 C ATOM 529 ND1 HIS A 39 1.357 8.253 4.810 1.00 0.00 N ATOM 530 CD2 HIS A 39 3.448 8.544 5.365 1.00 0.00 C ATOM 531 CE1 HIS A 39 1.797 9.300 4.135 1.00 0.00 C ATOM 532 NE2 HIS A 39 3.064 9.498 4.455 1.00 0.00 N ATOM 0 H HIS A 39 2.237 4.902 4.604 1.00 0.00 H new ATOM 0 HA HIS A 39 4.276 5.992 6.351 1.00 0.00 H new ATOM 0 HB2 HIS A 39 1.238 6.104 6.293 1.00 0.00 H new ATOM 0 HB3 HIS A 39 2.202 6.893 7.525 1.00 0.00 H new ATOM 0 HD1 HIS A 39 0.411 7.874 4.759 1.00 0.00 H new ATOM 0 HD2 HIS A 39 4.425 8.444 5.814 1.00 0.00 H new ATOM 0 HE1 HIS A 39 1.220 9.893 3.441 1.00 0.00 H new ATOM 0 HE2 HIS A 39 3.660 10.239 4.086 1.00 0.00 H new ATOM 540 N ARG A 40 4.164 4.555 8.366 1.00 0.00 N ATOM 541 CA ARG A 40 4.201 3.631 9.493 1.00 0.00 C ATOM 542 C ARG A 40 2.840 3.554 10.179 1.00 0.00 C ATOM 543 O ARG A 40 2.565 2.620 10.931 1.00 0.00 O ATOM 544 CB ARG A 40 5.268 4.064 10.501 1.00 0.00 C ATOM 545 CG ARG A 40 6.676 3.639 10.118 1.00 0.00 C ATOM 546 CD ARG A 40 6.927 2.177 10.454 1.00 0.00 C ATOM 547 NE ARG A 40 6.744 1.903 11.877 1.00 0.00 N ATOM 548 CZ ARG A 40 7.571 2.338 12.821 1.00 0.00 C ATOM 549 NH1 ARG A 40 8.632 3.063 12.495 1.00 0.00 N ATOM 550 NH2 ARG A 40 7.337 2.047 14.094 1.00 0.00 N ATOM 0 H ARG A 40 4.913 5.247 8.363 1.00 0.00 H new ATOM 0 HA ARG A 40 4.452 2.642 9.110 1.00 0.00 H new ATOM 0 HB2 ARG A 40 5.240 5.149 10.603 1.00 0.00 H new ATOM 0 HB3 ARG A 40 5.024 3.646 11.478 1.00 0.00 H new ATOM 0 HG2 ARG A 40 6.828 3.800 9.051 1.00 0.00 H new ATOM 0 HG3 ARG A 40 7.401 4.263 10.641 1.00 0.00 H new ATOM 0 HD2 ARG A 40 6.249 1.550 9.874 1.00 0.00 H new ATOM 0 HD3 ARG A 40 7.941 1.907 10.160 1.00 0.00 H new ATOM 0 HE ARG A 40 5.937 1.347 12.161 1.00 0.00 H new ATOM 0 HH11 ARG A 40 8.815 3.288 11.517 1.00 0.00 H new ATOM 0 HH12 ARG A 40 9.265 3.396 13.222 1.00 0.00 H new ATOM 0 HH21 ARG A 40 6.522 1.489 14.348 1.00 0.00 H new ATOM 0 HH22 ARG A 40 7.972 2.381 14.819 1.00 0.00 H new ATOM 564 N SER A 41 1.993 4.543 9.913 1.00 0.00 N ATOM 565 CA SER A 41 0.662 4.590 10.507 1.00 0.00 C ATOM 566 C SER A 41 -0.369 3.951 9.582 1.00 0.00 C ATOM 567 O SER A 41 -1.202 3.156 10.017 1.00 0.00 O ATOM 568 CB SER A 41 0.266 6.037 10.809 1.00 0.00 C ATOM 569 OG SER A 41 -0.947 6.092 11.540 1.00 0.00 O ATOM 0 H SER A 41 2.205 5.322 9.290 1.00 0.00 H new ATOM 0 HA SER A 41 0.687 4.025 11.439 1.00 0.00 H new ATOM 0 HB2 SER A 41 1.059 6.523 11.377 1.00 0.00 H new ATOM 0 HB3 SER A 41 0.157 6.590 9.876 1.00 0.00 H new ATOM 0 HG SER A 41 -1.177 7.027 11.722 1.00 0.00 H new ATOM 575 N CYS A 42 -0.306 4.305 8.302 1.00 0.00 N ATOM 576 CA CYS A 42 -1.233 3.768 7.314 1.00 0.00 C ATOM 577 C CYS A 42 -1.127 2.248 7.238 1.00 0.00 C ATOM 578 O CYS A 42 -2.120 1.536 7.395 1.00 0.00 O ATOM 579 CB CYS A 42 -0.956 4.379 5.939 1.00 0.00 C ATOM 580 SG CYS A 42 -1.821 5.953 5.636 1.00 0.00 S ATOM 0 H CYS A 42 0.378 4.962 7.925 1.00 0.00 H new ATOM 0 HA CYS A 42 -2.245 4.029 7.623 1.00 0.00 H new ATOM 0 HB2 CYS A 42 0.117 4.541 5.835 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -1.247 3.663 5.170 1.00 0.00 H new ATOM 0 HG CYS A 42 -1.522 6.391 4.449 1.00 0.00 H new ATOM 585 N PHE A 43 0.084 1.756 6.996 1.00 0.00 N ATOM 586 CA PHE A 43 0.321 0.321 6.899 1.00 0.00 C ATOM 587 C PHE A 43 -0.293 -0.414 8.087 1.00 0.00 C ATOM 588 O PHE A 43 0.334 -0.550 9.138 1.00 0.00 O ATOM 589 CB PHE A 43 1.822 0.033 6.827 1.00 0.00 C ATOM 590 CG PHE A 43 2.147 -1.321 6.265 1.00 0.00 C ATOM 591 CD1 PHE A 43 1.590 -1.741 5.068 1.00 0.00 C ATOM 592 CD2 PHE A 43 3.010 -2.174 6.934 1.00 0.00 C ATOM 593 CE1 PHE A 43 1.887 -2.987 4.549 1.00 0.00 C ATOM 594 CE2 PHE A 43 3.311 -3.421 6.420 1.00 0.00 C ATOM 595 CZ PHE A 43 2.750 -3.827 5.225 1.00 0.00 C ATOM 0 H PHE A 43 0.916 2.331 6.864 1.00 0.00 H new ATOM 0 HA PHE A 43 -0.155 -0.039 5.987 1.00 0.00 H new ATOM 0 HB2 PHE A 43 2.301 0.796 6.214 1.00 0.00 H new ATOM 0 HB3 PHE A 43 2.248 0.114 7.827 1.00 0.00 H new ATOM 0 HD1 PHE A 43 0.916 -1.087 4.534 1.00 0.00 H new ATOM 0 HD2 PHE A 43 3.453 -1.861 7.868 1.00 0.00 H new ATOM 0 HE1 PHE A 43 1.445 -3.303 3.616 1.00 0.00 H new ATOM 0 HE2 PHE A 43 3.984 -4.077 6.952 1.00 0.00 H new ATOM 0 HZ PHE A 43 2.986 -4.800 4.820 1.00 0.00 H new ATOM 605 N ARG A 44 -1.523 -0.885 7.913 1.00 0.00 N ATOM 606 CA ARG A 44 -2.223 -1.604 8.971 1.00 0.00 C ATOM 607 C ARG A 44 -2.937 -2.832 8.413 1.00 0.00 C ATOM 608 O ARG A 44 -3.036 -3.008 7.198 1.00 0.00 O ATOM 609 CB ARG A 44 -3.232 -0.684 9.660 1.00 0.00 C ATOM 610 CG ARG A 44 -2.603 0.548 10.289 1.00 0.00 C ATOM 611 CD ARG A 44 -3.658 1.495 10.837 1.00 0.00 C ATOM 612 NE ARG A 44 -3.075 2.541 11.673 1.00 0.00 N ATOM 613 CZ ARG A 44 -3.770 3.250 12.556 1.00 0.00 C ATOM 614 NH1 ARG A 44 -5.067 3.026 12.716 1.00 0.00 N ATOM 615 NH2 ARG A 44 -3.168 4.185 13.280 1.00 0.00 N ATOM 0 H ARG A 44 -2.056 -0.782 7.049 1.00 0.00 H new ATOM 0 HA ARG A 44 -1.485 -1.935 9.702 1.00 0.00 H new ATOM 0 HB2 ARG A 44 -3.979 -0.368 8.932 1.00 0.00 H new ATOM 0 HB3 ARG A 44 -3.757 -1.248 10.431 1.00 0.00 H new ATOM 0 HG2 ARG A 44 -1.932 0.245 11.093 1.00 0.00 H new ATOM 0 HG3 ARG A 44 -1.997 1.067 9.547 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -4.199 1.953 10.009 1.00 0.00 H new ATOM 0 HD3 ARG A 44 -4.385 0.929 11.419 1.00 0.00 H new ATOM 0 HE ARG A 44 -2.079 2.738 11.574 1.00 0.00 H new ATOM 0 HH11 ARG A 44 -5.533 2.308 12.161 1.00 0.00 H new ATOM 0 HH12 ARG A 44 -5.599 3.571 13.394 1.00 0.00 H new ATOM 0 HH21 ARG A 44 -2.170 4.360 13.159 1.00 0.00 H new ATOM 0 HH22 ARG A 44 -3.703 4.729 13.957 1.00 0.00 H new ATOM 629 N CYS A 45 -3.432 -3.680 9.309 1.00 0.00 N ATOM 630 CA CYS A 45 -4.135 -4.892 8.908 1.00 0.00 C ATOM 631 C CYS A 45 -5.340 -4.558 8.033 1.00 0.00 C ATOM 632 O CYS A 45 -5.763 -3.404 7.955 1.00 0.00 O ATOM 633 CB CYS A 45 -4.588 -5.676 10.142 1.00 0.00 C ATOM 634 SG CYS A 45 -5.170 -7.363 9.778 1.00 0.00 S ATOM 0 H CYS A 45 -3.359 -3.549 10.318 1.00 0.00 H new ATOM 0 HA CYS A 45 -3.446 -5.506 8.328 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -3.759 -5.733 10.847 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -5.389 -5.125 10.635 1.00 0.00 H new ATOM 0 HG CYS A 45 -4.683 -8.189 10.656 1.00 0.00 H new ATOM 639 N HIS A 46 -5.888 -5.576 7.377 1.00 0.00 N ATOM 640 CA HIS A 46 -7.045 -5.391 6.509 1.00 0.00 C ATOM 641 C HIS A 46 -8.321 -5.874 7.192 1.00 0.00 C ATOM 642 O HIS A 46 -9.421 -5.713 6.663 1.00 0.00 O ATOM 643 CB HIS A 46 -6.845 -6.139 5.190 1.00 0.00 C ATOM 644 CG HIS A 46 -8.073 -6.184 4.334 1.00 0.00 C ATOM 645 ND1 HIS A 46 -9.174 -6.969 4.407 1.00 0.00 N flip ATOM 646 CD2 HIS A 46 -8.267 -5.354 3.251 1.00 0.00 C flip ATOM 647 CE1 HIS A 46 -10.004 -6.601 3.377 1.00 0.00 C flip ATOM 648 NE2 HIS A 46 -9.434 -5.624 2.695 1.00 0.00 N flip ATOM 0 H HIS A 46 -5.550 -6.537 7.430 1.00 0.00 H new ATOM 0 HA HIS A 46 -7.145 -4.325 6.303 1.00 0.00 H new ATOM 0 HB2 HIS A 46 -6.040 -5.663 4.631 1.00 0.00 H new ATOM 0 HB3 HIS A 46 -6.525 -7.158 5.405 1.00 0.00 H new ATOM 0 HD2 HIS A 46 -7.573 -4.600 2.910 1.00 0.00 H new ATOM 0 HE1 HIS A 46 -10.967 -7.039 3.160 1.00 0.00 H new ATOM 0 HE2 HIS A 46 -9.828 -5.158 1.878 1.00 0.00 H new ATOM 656 N THR A 47 -8.166 -6.469 8.371 1.00 0.00 N ATOM 657 CA THR A 47 -9.304 -6.977 9.126 1.00 0.00 C ATOM 658 C THR A 47 -9.403 -6.305 10.491 1.00 0.00 C ATOM 659 O THR A 47 -10.493 -6.167 11.048 1.00 0.00 O ATOM 660 CB THR A 47 -9.211 -8.502 9.324 1.00 0.00 C ATOM 661 OG1 THR A 47 -9.493 -9.174 8.091 1.00 0.00 O ATOM 662 CG2 THR A 47 -10.184 -8.969 10.395 1.00 0.00 C ATOM 0 H THR A 47 -7.263 -6.611 8.823 1.00 0.00 H new ATOM 0 HA THR A 47 -10.197 -6.746 8.545 1.00 0.00 H new ATOM 0 HB THR A 47 -8.198 -8.743 9.646 1.00 0.00 H new ATOM 0 HG1 THR A 47 -9.430 -10.143 8.225 1.00 0.00 H new ATOM 0 HG21 THR A 47 -10.100 -10.049 10.517 1.00 0.00 H new ATOM 0 HG22 THR A 47 -9.949 -8.478 11.339 1.00 0.00 H new ATOM 0 HG23 THR A 47 -11.202 -8.715 10.098 1.00 0.00 H new ATOM 670 N CYS A 48 -8.260 -5.887 11.024 1.00 0.00 N ATOM 671 CA CYS A 48 -8.218 -5.228 12.324 1.00 0.00 C ATOM 672 C CYS A 48 -7.525 -3.872 12.224 1.00 0.00 C ATOM 673 O CYS A 48 -7.414 -3.147 13.212 1.00 0.00 O ATOM 674 CB CYS A 48 -7.493 -6.110 13.343 1.00 0.00 C ATOM 675 SG CYS A 48 -5.750 -6.443 12.931 1.00 0.00 S ATOM 0 H CYS A 48 -7.350 -5.993 10.576 1.00 0.00 H new ATOM 0 HA CYS A 48 -9.244 -5.069 12.656 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -7.539 -5.630 14.321 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -8.023 -7.059 13.428 1.00 0.00 H new ATOM 0 HG CYS A 48 -5.688 -7.123 11.825 1.00 0.00 H new ATOM 680 N GLU A 49 -7.061 -3.538 11.024 1.00 0.00 N ATOM 681 CA GLU A 49 -6.378 -2.270 10.796 1.00 0.00 C ATOM 682 C GLU A 49 -5.389 -1.974 11.920 1.00 0.00 C ATOM 683 O GLU A 49 -5.329 -0.856 12.430 1.00 0.00 O ATOM 684 CB GLU A 49 -7.394 -1.131 10.684 1.00 0.00 C ATOM 685 CG GLU A 49 -8.317 -1.019 11.886 1.00 0.00 C ATOM 686 CD GLU A 49 -9.338 0.093 11.736 1.00 0.00 C ATOM 687 OE1 GLU A 49 -10.011 0.143 10.685 1.00 0.00 O ATOM 688 OE2 GLU A 49 -9.463 0.912 12.669 1.00 0.00 O ATOM 0 H GLU A 49 -7.145 -4.127 10.196 1.00 0.00 H new ATOM 0 HA GLU A 49 -5.825 -2.348 9.860 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -6.859 -0.190 10.558 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -7.995 -1.279 9.787 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -8.836 -1.967 12.030 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -7.721 -0.842 12.782 1.00 0.00 H new ATOM 695 N ALA A 50 -4.615 -2.986 12.299 1.00 0.00 N ATOM 696 CA ALA A 50 -3.627 -2.835 13.361 1.00 0.00 C ATOM 697 C ALA A 50 -2.245 -2.541 12.787 1.00 0.00 C ATOM 698 O ALA A 50 -1.787 -3.216 11.865 1.00 0.00 O ATOM 699 CB ALA A 50 -3.587 -4.087 14.225 1.00 0.00 C ATOM 0 H ALA A 50 -4.653 -3.918 11.887 1.00 0.00 H new ATOM 0 HA ALA A 50 -3.921 -1.988 13.981 1.00 0.00 H new ATOM 0 HB1 ALA A 50 -2.845 -3.961 15.014 1.00 0.00 H new ATOM 0 HB2 ALA A 50 -4.567 -4.252 14.672 1.00 0.00 H new ATOM 0 HB3 ALA A 50 -3.319 -4.946 13.609 1.00 0.00 H new ATOM 705 N THR A 51 -1.584 -1.528 13.339 1.00 0.00 N ATOM 706 CA THR A 51 -0.255 -1.143 12.881 1.00 0.00 C ATOM 707 C THR A 51 0.604 -2.369 12.593 1.00 0.00 C ATOM 708 O THR A 51 1.116 -3.010 13.511 1.00 0.00 O ATOM 709 CB THR A 51 0.463 -0.259 13.918 1.00 0.00 C ATOM 710 OG1 THR A 51 -0.361 0.860 14.262 1.00 0.00 O ATOM 711 CG2 THR A 51 1.797 0.234 13.379 1.00 0.00 C ATOM 0 H THR A 51 -1.948 -0.960 14.104 1.00 0.00 H new ATOM 0 HA THR A 51 -0.391 -0.574 11.961 1.00 0.00 H new ATOM 0 HB THR A 51 0.649 -0.860 14.808 1.00 0.00 H new ATOM 0 HG1 THR A 51 0.102 1.416 14.923 1.00 0.00 H new ATOM 0 HG21 THR A 51 2.285 0.856 14.129 1.00 0.00 H new ATOM 0 HG22 THR A 51 2.433 -0.620 13.146 1.00 0.00 H new ATOM 0 HG23 THR A 51 1.630 0.820 12.475 1.00 0.00 H new ATOM 719 N LEU A 52 0.758 -2.690 11.313 1.00 0.00 N ATOM 720 CA LEU A 52 1.557 -3.841 10.904 1.00 0.00 C ATOM 721 C LEU A 52 3.045 -3.568 11.100 1.00 0.00 C ATOM 722 O LEU A 52 3.674 -2.892 10.286 1.00 0.00 O ATOM 723 CB LEU A 52 1.278 -4.185 9.440 1.00 0.00 C ATOM 724 CG LEU A 52 -0.156 -4.599 9.109 1.00 0.00 C ATOM 725 CD1 LEU A 52 -0.306 -4.859 7.618 1.00 0.00 C ATOM 726 CD2 LEU A 52 -0.554 -5.830 9.910 1.00 0.00 C ATOM 0 H LEU A 52 0.341 -2.170 10.541 1.00 0.00 H new ATOM 0 HA LEU A 52 1.277 -4.688 11.530 1.00 0.00 H new ATOM 0 HB2 LEU A 52 1.535 -3.320 8.829 1.00 0.00 H new ATOM 0 HB3 LEU A 52 1.946 -4.994 9.144 1.00 0.00 H new ATOM 0 HG LEU A 52 -0.822 -3.781 9.383 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -1.333 -5.153 7.401 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -0.063 -3.952 7.064 1.00 0.00 H new ATOM 0 HD13 LEU A 52 0.371 -5.659 7.318 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -1.578 -6.110 9.662 1.00 0.00 H new ATOM 0 HD22 LEU A 52 0.117 -6.654 9.668 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -0.487 -5.608 10.975 1.00 0.00 H new ATOM 738 N TRP A 53 3.600 -4.100 12.183 1.00 0.00 N ATOM 739 CA TRP A 53 5.015 -3.915 12.484 1.00 0.00 C ATOM 740 C TRP A 53 5.887 -4.695 11.505 1.00 0.00 C ATOM 741 O TRP A 53 5.461 -5.687 10.913 1.00 0.00 O ATOM 742 CB TRP A 53 5.315 -4.358 13.917 1.00 0.00 C ATOM 743 CG TRP A 53 4.209 -4.045 14.879 1.00 0.00 C ATOM 744 CD1 TRP A 53 3.099 -4.801 15.126 1.00 0.00 C ATOM 745 CD2 TRP A 53 4.106 -2.891 15.720 1.00 0.00 C ATOM 746 NE1 TRP A 53 2.312 -4.187 16.070 1.00 0.00 N ATOM 747 CE2 TRP A 53 2.908 -3.014 16.452 1.00 0.00 C ATOM 748 CE3 TRP A 53 4.910 -1.767 15.929 1.00 0.00 C ATOM 749 CZ2 TRP A 53 2.497 -2.055 17.373 1.00 0.00 C ATOM 750 CZ3 TRP A 53 4.501 -0.816 16.844 1.00 0.00 C ATOM 751 CH2 TRP A 53 3.304 -0.965 17.557 1.00 0.00 C ATOM 0 H TRP A 53 3.093 -4.662 12.866 1.00 0.00 H new ATOM 0 HA TRP A 53 5.246 -2.855 12.383 1.00 0.00 H new ATOM 0 HB2 TRP A 53 5.502 -5.432 13.926 1.00 0.00 H new ATOM 0 HB3 TRP A 53 6.230 -3.872 14.256 1.00 0.00 H new ATOM 0 HD1 TRP A 53 2.873 -5.743 14.649 1.00 0.00 H new ATOM 0 HE1 TRP A 53 1.427 -4.546 16.428 1.00 0.00 H new ATOM 0 HE3 TRP A 53 5.835 -1.644 15.385 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 1.574 -2.167 17.923 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 5.114 0.057 17.013 1.00 0.00 H new ATOM 0 HH2 TRP A 53 3.012 -0.204 18.266 1.00 0.00 H new ATOM 762 N PRO A 54 7.136 -4.238 11.330 1.00 0.00 N ATOM 763 CA PRO A 54 8.093 -4.880 10.423 1.00 0.00 C ATOM 764 C PRO A 54 8.557 -6.238 10.937 1.00 0.00 C ATOM 765 O PRO A 54 9.460 -6.852 10.370 1.00 0.00 O ATOM 766 CB PRO A 54 9.263 -3.893 10.388 1.00 0.00 C ATOM 767 CG PRO A 54 9.175 -3.154 11.678 1.00 0.00 C ATOM 768 CD PRO A 54 7.710 -3.061 12.003 1.00 0.00 C ATOM 0 HA PRO A 54 7.657 -5.081 9.445 1.00 0.00 H new ATOM 0 HB2 PRO A 54 10.216 -4.413 10.294 1.00 0.00 H new ATOM 0 HB3 PRO A 54 9.184 -3.216 9.538 1.00 0.00 H new ATOM 0 HG2 PRO A 54 9.717 -3.678 12.465 1.00 0.00 H new ATOM 0 HG3 PRO A 54 9.619 -2.162 11.591 1.00 0.00 H new ATOM 0 HD2 PRO A 54 7.534 -3.088 13.078 1.00 0.00 H new ATOM 0 HD3 PRO A 54 7.274 -2.133 11.632 1.00 0.00 H new ATOM 776 N GLY A 55 7.932 -6.703 12.015 1.00 0.00 N ATOM 777 CA GLY A 55 8.295 -7.987 12.586 1.00 0.00 C ATOM 778 C GLY A 55 7.094 -8.748 13.111 1.00 0.00 C ATOM 779 O GLY A 55 7.189 -9.459 14.111 1.00 0.00 O ATOM 0 H GLY A 55 7.181 -6.214 12.503 1.00 0.00 H new ATOM 0 HA2 GLY A 55 8.800 -8.588 11.830 1.00 0.00 H new ATOM 0 HA3 GLY A 55 9.006 -7.832 13.397 1.00 0.00 H new ATOM 783 N GLY A 56 5.958 -8.598 12.436 1.00 0.00 N ATOM 784 CA GLY A 56 4.749 -9.282 12.857 1.00 0.00 C ATOM 785 C GLY A 56 3.624 -9.141 11.850 1.00 0.00 C ATOM 786 O GLY A 56 2.498 -8.798 12.212 1.00 0.00 O ATOM 0 H GLY A 56 5.854 -8.015 11.605 1.00 0.00 H new ATOM 0 HA2 GLY A 56 4.967 -10.339 13.008 1.00 0.00 H new ATOM 0 HA3 GLY A 56 4.425 -8.883 13.818 1.00 0.00 H new ATOM 790 N TYR A 57 3.928 -9.406 10.585 1.00 0.00 N ATOM 791 CA TYR A 57 2.935 -9.303 9.522 1.00 0.00 C ATOM 792 C TYR A 57 3.344 -10.136 8.311 1.00 0.00 C ATOM 793 O TYR A 57 4.499 -10.541 8.186 1.00 0.00 O ATOM 794 CB TYR A 57 2.746 -7.842 9.111 1.00 0.00 C ATOM 795 CG TYR A 57 3.775 -7.356 8.115 1.00 0.00 C ATOM 796 CD1 TYR A 57 5.095 -7.148 8.495 1.00 0.00 C ATOM 797 CD2 TYR A 57 3.427 -7.106 6.793 1.00 0.00 C ATOM 798 CE1 TYR A 57 6.038 -6.703 7.589 1.00 0.00 C ATOM 799 CE2 TYR A 57 4.364 -6.663 5.880 1.00 0.00 C ATOM 800 CZ TYR A 57 5.668 -6.462 6.282 1.00 0.00 C ATOM 801 OH TYR A 57 6.604 -6.021 5.376 1.00 0.00 O ATOM 0 H TYR A 57 4.854 -9.694 10.270 1.00 0.00 H new ATOM 0 HA TYR A 57 1.990 -9.691 9.904 1.00 0.00 H new ATOM 0 HB2 TYR A 57 1.751 -7.719 8.682 1.00 0.00 H new ATOM 0 HB3 TYR A 57 2.789 -7.214 10.001 1.00 0.00 H new ATOM 0 HD1 TYR A 57 5.389 -7.338 9.517 1.00 0.00 H new ATOM 0 HD2 TYR A 57 2.407 -7.261 6.474 1.00 0.00 H new ATOM 0 HE1 TYR A 57 7.059 -6.545 7.902 1.00 0.00 H new ATOM 0 HE2 TYR A 57 4.077 -6.475 4.856 1.00 0.00 H new ATOM 0 HH TYR A 57 6.181 -5.901 4.500 1.00 0.00 H new ATOM 811 N GLU A 58 2.388 -10.385 7.422 1.00 0.00 N ATOM 812 CA GLU A 58 2.648 -11.169 6.221 1.00 0.00 C ATOM 813 C GLU A 58 1.650 -10.824 5.119 1.00 0.00 C ATOM 814 O GLU A 58 0.490 -10.521 5.392 1.00 0.00 O ATOM 815 CB GLU A 58 2.580 -12.665 6.536 1.00 0.00 C ATOM 816 CG GLU A 58 3.720 -13.154 7.413 1.00 0.00 C ATOM 817 CD GLU A 58 3.607 -14.629 7.748 1.00 0.00 C ATOM 818 OE1 GLU A 58 2.574 -15.027 8.327 1.00 0.00 O ATOM 819 OE2 GLU A 58 4.549 -15.384 7.432 1.00 0.00 O ATOM 0 H GLU A 58 1.427 -10.055 7.511 1.00 0.00 H new ATOM 0 HA GLU A 58 3.650 -10.925 5.869 1.00 0.00 H new ATOM 0 HB2 GLU A 58 1.633 -12.881 7.031 1.00 0.00 H new ATOM 0 HB3 GLU A 58 2.586 -13.225 5.601 1.00 0.00 H new ATOM 0 HG2 GLU A 58 4.667 -12.972 6.906 1.00 0.00 H new ATOM 0 HG3 GLU A 58 3.737 -12.576 8.337 1.00 0.00 H new ATOM 826 N GLN A 59 2.112 -10.873 3.874 1.00 0.00 N ATOM 827 CA GLN A 59 1.261 -10.565 2.731 1.00 0.00 C ATOM 828 C GLN A 59 0.749 -11.843 2.073 1.00 0.00 C ATOM 829 O GLN A 59 1.522 -12.611 1.499 1.00 0.00 O ATOM 830 CB GLN A 59 2.027 -9.723 1.709 1.00 0.00 C ATOM 831 CG GLN A 59 1.317 -9.596 0.371 1.00 0.00 C ATOM 832 CD GLN A 59 2.150 -8.864 -0.664 1.00 0.00 C ATOM 833 OE1 GLN A 59 3.357 -8.689 -0.495 1.00 0.00 O ATOM 834 NE2 GLN A 59 1.507 -8.432 -1.743 1.00 0.00 N ATOM 0 H GLN A 59 3.071 -11.123 3.631 1.00 0.00 H new ATOM 0 HA GLN A 59 0.405 -9.995 3.092 1.00 0.00 H new ATOM 0 HB2 GLN A 59 2.190 -8.727 2.120 1.00 0.00 H new ATOM 0 HB3 GLN A 59 3.010 -10.166 1.549 1.00 0.00 H new ATOM 0 HG2 GLN A 59 1.072 -10.590 -0.002 1.00 0.00 H new ATOM 0 HG3 GLN A 59 0.374 -9.068 0.513 1.00 0.00 H new ATOM 0 HE21 GLN A 59 0.506 -8.600 -1.841 1.00 0.00 H new ATOM 0 HE22 GLN A 59 2.015 -7.933 -2.473 1.00 0.00 H new ATOM 843 N HIS A 60 -0.559 -12.065 2.161 1.00 0.00 N ATOM 844 CA HIS A 60 -1.174 -13.250 1.574 1.00 0.00 C ATOM 845 C HIS A 60 -1.130 -13.186 0.050 1.00 0.00 C ATOM 846 O HIS A 60 -1.597 -12.231 -0.570 1.00 0.00 O ATOM 847 CB HIS A 60 -2.621 -13.387 2.048 1.00 0.00 C ATOM 848 CG HIS A 60 -3.157 -14.781 1.940 1.00 0.00 C ATOM 849 ND1 HIS A 60 -3.919 -15.214 0.875 1.00 0.00 N ATOM 850 CD2 HIS A 60 -3.037 -15.843 2.771 1.00 0.00 C ATOM 851 CE1 HIS A 60 -4.245 -16.481 1.057 1.00 0.00 C ATOM 852 NE2 HIS A 60 -3.722 -16.887 2.199 1.00 0.00 N ATOM 0 H HIS A 60 -1.213 -11.440 2.633 1.00 0.00 H new ATOM 0 HA HIS A 60 -0.608 -14.123 1.900 1.00 0.00 H new ATOM 0 HB2 HIS A 60 -2.687 -13.061 3.086 1.00 0.00 H new ATOM 0 HB3 HIS A 60 -3.251 -12.718 1.462 1.00 0.00 H new ATOM 0 HD1 HIS A 60 -4.189 -14.645 0.073 1.00 0.00 H new ATOM 0 HD2 HIS A 60 -2.502 -15.865 3.709 1.00 0.00 H new ATOM 0 HE1 HIS A 60 -4.839 -17.083 0.385 1.00 0.00 H new ATOM 860 N PRO A 61 -0.554 -14.228 -0.569 1.00 0.00 N ATOM 861 CA PRO A 61 -0.435 -14.314 -2.028 1.00 0.00 C ATOM 862 C PRO A 61 -1.783 -14.529 -2.708 1.00 0.00 C ATOM 863 O PRO A 61 -2.076 -13.915 -3.733 1.00 0.00 O ATOM 864 CB PRO A 61 0.470 -15.530 -2.238 1.00 0.00 C ATOM 865 CG PRO A 61 0.272 -16.365 -1.021 1.00 0.00 C ATOM 866 CD PRO A 61 0.024 -15.401 0.106 1.00 0.00 C ATOM 0 HA PRO A 61 -0.043 -13.393 -2.460 1.00 0.00 H new ATOM 0 HB2 PRO A 61 0.196 -16.076 -3.141 1.00 0.00 H new ATOM 0 HB3 PRO A 61 1.513 -15.233 -2.349 1.00 0.00 H new ATOM 0 HG2 PRO A 61 -0.571 -17.044 -1.147 1.00 0.00 H new ATOM 0 HG3 PRO A 61 1.150 -16.980 -0.823 1.00 0.00 H new ATOM 0 HD2 PRO A 61 -0.660 -15.816 0.846 1.00 0.00 H new ATOM 0 HD3 PRO A 61 0.946 -15.149 0.630 1.00 0.00 H new ATOM 874 N GLY A 62 -2.599 -15.404 -2.130 1.00 0.00 N ATOM 875 CA GLY A 62 -3.907 -15.684 -2.695 1.00 0.00 C ATOM 876 C GLY A 62 -4.540 -14.459 -3.325 1.00 0.00 C ATOM 877 O GLY A 62 -4.832 -14.449 -4.521 1.00 0.00 O ATOM 0 H GLY A 62 -2.379 -15.924 -1.281 1.00 0.00 H new ATOM 0 HA2 GLY A 62 -3.815 -16.469 -3.446 1.00 0.00 H new ATOM 0 HA3 GLY A 62 -4.563 -16.067 -1.913 1.00 0.00 H new ATOM 881 N ASP A 63 -4.754 -13.425 -2.519 1.00 0.00 N ATOM 882 CA ASP A 63 -5.358 -12.189 -3.005 1.00 0.00 C ATOM 883 C ASP A 63 -4.286 -11.169 -3.374 1.00 0.00 C ATOM 884 O ASP A 63 -4.259 -10.659 -4.493 1.00 0.00 O ATOM 885 CB ASP A 63 -6.294 -11.604 -1.946 1.00 0.00 C ATOM 886 CG ASP A 63 -7.134 -12.666 -1.265 1.00 0.00 C ATOM 887 OD1 ASP A 63 -8.033 -13.226 -1.927 1.00 0.00 O ATOM 888 OD2 ASP A 63 -6.893 -12.937 -0.071 1.00 0.00 O ATOM 0 H ASP A 63 -4.518 -13.418 -1.527 1.00 0.00 H new ATOM 0 HA ASP A 63 -5.935 -12.422 -3.900 1.00 0.00 H new ATOM 0 HB2 ASP A 63 -5.705 -11.075 -1.197 1.00 0.00 H new ATOM 0 HB3 ASP A 63 -6.951 -10.869 -2.412 1.00 0.00 H new ATOM 893 N GLY A 64 -3.403 -10.875 -2.424 1.00 0.00 N ATOM 894 CA GLY A 64 -2.342 -9.917 -2.668 1.00 0.00 C ATOM 895 C GLY A 64 -2.403 -8.730 -1.727 1.00 0.00 C ATOM 896 O GLY A 64 -2.032 -7.616 -2.095 1.00 0.00 O ATOM 0 H GLY A 64 -3.404 -11.284 -1.490 1.00 0.00 H new ATOM 0 HA2 GLY A 64 -1.377 -10.413 -2.560 1.00 0.00 H new ATOM 0 HA3 GLY A 64 -2.405 -9.564 -3.697 1.00 0.00 H new ATOM 900 N HIS A 65 -2.876 -8.969 -0.507 1.00 0.00 N ATOM 901 CA HIS A 65 -2.986 -7.911 0.490 1.00 0.00 C ATOM 902 C HIS A 65 -2.089 -8.199 1.690 1.00 0.00 C ATOM 903 O HIS A 65 -1.419 -9.231 1.744 1.00 0.00 O ATOM 904 CB HIS A 65 -4.438 -7.762 0.948 1.00 0.00 C ATOM 905 CG HIS A 65 -5.255 -6.869 0.067 1.00 0.00 C ATOM 906 ND1 HIS A 65 -4.952 -5.541 -0.148 1.00 0.00 N ATOM 907 CD2 HIS A 65 -6.371 -7.120 -0.657 1.00 0.00 C ATOM 908 CE1 HIS A 65 -5.846 -5.014 -0.965 1.00 0.00 C ATOM 909 NE2 HIS A 65 -6.718 -5.951 -1.289 1.00 0.00 N ATOM 0 H HIS A 65 -3.189 -9.885 -0.186 1.00 0.00 H new ATOM 0 HA HIS A 65 -2.660 -6.978 0.031 1.00 0.00 H new ATOM 0 HB2 HIS A 65 -4.902 -8.748 0.983 1.00 0.00 H new ATOM 0 HB3 HIS A 65 -4.451 -7.367 1.964 1.00 0.00 H new ATOM 0 HD2 HIS A 65 -6.892 -8.064 -0.725 1.00 0.00 H new ATOM 0 HE1 HIS A 65 -5.861 -3.991 -1.310 1.00 0.00 H new ATOM 0 HE2 HIS A 65 -7.519 -5.827 -1.908 1.00 0.00 H new ATOM 917 N PHE A 66 -2.080 -7.280 2.650 1.00 0.00 N ATOM 918 CA PHE A 66 -1.263 -7.435 3.849 1.00 0.00 C ATOM 919 C PHE A 66 -2.140 -7.591 5.088 1.00 0.00 C ATOM 920 O PHE A 66 -2.955 -6.722 5.398 1.00 0.00 O ATOM 921 CB PHE A 66 -0.333 -6.232 4.016 1.00 0.00 C ATOM 922 CG PHE A 66 0.730 -6.144 2.958 1.00 0.00 C ATOM 923 CD1 PHE A 66 0.439 -5.622 1.708 1.00 0.00 C ATOM 924 CD2 PHE A 66 2.019 -6.582 3.213 1.00 0.00 C ATOM 925 CE1 PHE A 66 1.414 -5.540 0.732 1.00 0.00 C ATOM 926 CE2 PHE A 66 2.998 -6.503 2.241 1.00 0.00 C ATOM 927 CZ PHE A 66 2.696 -5.980 0.999 1.00 0.00 C ATOM 0 H PHE A 66 -2.629 -6.421 2.622 1.00 0.00 H new ATOM 0 HA PHE A 66 -0.662 -8.337 3.736 1.00 0.00 H new ATOM 0 HB2 PHE A 66 -0.927 -5.318 3.999 1.00 0.00 H new ATOM 0 HB3 PHE A 66 0.144 -6.284 4.995 1.00 0.00 H new ATOM 0 HD1 PHE A 66 -0.561 -5.275 1.494 1.00 0.00 H new ATOM 0 HD2 PHE A 66 2.262 -6.990 4.183 1.00 0.00 H new ATOM 0 HE1 PHE A 66 1.174 -5.132 -0.239 1.00 0.00 H new ATOM 0 HE2 PHE A 66 3.999 -6.850 2.452 1.00 0.00 H new ATOM 0 HZ PHE A 66 3.460 -5.915 0.238 1.00 0.00 H new ATOM 937 N TYR A 67 -1.966 -8.704 5.791 1.00 0.00 N ATOM 938 CA TYR A 67 -2.743 -8.976 6.995 1.00 0.00 C ATOM 939 C TYR A 67 -1.831 -9.355 8.158 1.00 0.00 C ATOM 940 O TYR A 67 -0.675 -9.729 7.960 1.00 0.00 O ATOM 941 CB TYR A 67 -3.749 -10.099 6.735 1.00 0.00 C ATOM 942 CG TYR A 67 -4.557 -9.907 5.472 1.00 0.00 C ATOM 943 CD1 TYR A 67 -4.022 -10.215 4.227 1.00 0.00 C ATOM 944 CD2 TYR A 67 -5.857 -9.419 5.523 1.00 0.00 C ATOM 945 CE1 TYR A 67 -4.756 -10.040 3.071 1.00 0.00 C ATOM 946 CE2 TYR A 67 -6.600 -9.242 4.371 1.00 0.00 C ATOM 947 CZ TYR A 67 -6.045 -9.554 3.148 1.00 0.00 C ATOM 948 OH TYR A 67 -6.780 -9.380 1.998 1.00 0.00 O ATOM 0 H TYR A 67 -1.294 -9.432 5.549 1.00 0.00 H new ATOM 0 HA TYR A 67 -3.283 -8.067 7.261 1.00 0.00 H new ATOM 0 HB2 TYR A 67 -3.215 -11.047 6.674 1.00 0.00 H new ATOM 0 HB3 TYR A 67 -4.429 -10.170 7.584 1.00 0.00 H new ATOM 0 HD1 TYR A 67 -3.014 -10.598 4.163 1.00 0.00 H new ATOM 0 HD2 TYR A 67 -6.295 -9.174 6.479 1.00 0.00 H new ATOM 0 HE1 TYR A 67 -4.324 -10.282 2.111 1.00 0.00 H new ATOM 0 HE2 TYR A 67 -7.609 -8.862 4.428 1.00 0.00 H new ATOM 0 HH TYR A 67 -7.667 -9.031 2.226 1.00 0.00 H new ATOM 958 N CYS A 68 -2.360 -9.255 9.373 1.00 0.00 N ATOM 959 CA CYS A 68 -1.596 -9.587 10.569 1.00 0.00 C ATOM 960 C CYS A 68 -1.393 -11.095 10.685 1.00 0.00 C ATOM 961 O CYS A 68 -2.008 -11.873 9.954 1.00 0.00 O ATOM 962 CB CYS A 68 -2.309 -9.060 11.817 1.00 0.00 C ATOM 963 SG CYS A 68 -3.914 -9.855 12.147 1.00 0.00 S ATOM 0 H CYS A 68 -3.315 -8.947 9.555 1.00 0.00 H new ATOM 0 HA CYS A 68 -0.618 -9.112 10.488 1.00 0.00 H new ATOM 0 HB2 CYS A 68 -1.660 -9.203 12.681 1.00 0.00 H new ATOM 0 HB3 CYS A 68 -2.463 -7.986 11.709 1.00 0.00 H new ATOM 0 HG CYS A 68 -4.787 -8.950 12.476 1.00 0.00 H new ATOM 968 N LEU A 69 -0.527 -11.500 11.607 1.00 0.00 N ATOM 969 CA LEU A 69 -0.242 -12.915 11.819 1.00 0.00 C ATOM 970 C LEU A 69 -1.356 -13.581 12.621 1.00 0.00 C ATOM 971 O LEU A 69 -1.183 -14.681 13.145 1.00 0.00 O ATOM 972 CB LEU A 69 1.094 -13.084 12.544 1.00 0.00 C ATOM 973 CG LEU A 69 2.251 -12.227 12.027 1.00 0.00 C ATOM 974 CD1 LEU A 69 3.547 -12.599 12.731 1.00 0.00 C ATOM 975 CD2 LEU A 69 2.397 -12.381 10.520 1.00 0.00 C ATOM 0 H LEU A 69 -0.010 -10.869 12.220 1.00 0.00 H new ATOM 0 HA LEU A 69 -0.183 -13.398 10.844 1.00 0.00 H new ATOM 0 HB2 LEU A 69 0.943 -12.857 13.599 1.00 0.00 H new ATOM 0 HB3 LEU A 69 1.388 -14.132 12.482 1.00 0.00 H new ATOM 0 HG LEU A 69 2.030 -11.182 12.245 1.00 0.00 H new ATOM 0 HD11 LEU A 69 4.359 -11.979 12.350 1.00 0.00 H new ATOM 0 HD12 LEU A 69 3.438 -12.436 13.803 1.00 0.00 H new ATOM 0 HD13 LEU A 69 3.774 -13.649 12.545 1.00 0.00 H new ATOM 0 HD21 LEU A 69 3.225 -11.764 10.170 1.00 0.00 H new ATOM 0 HD22 LEU A 69 2.595 -13.425 10.278 1.00 0.00 H new ATOM 0 HD23 LEU A 69 1.476 -12.064 10.031 1.00 0.00 H new ATOM 987 N GLN A 70 -2.498 -12.907 12.710 1.00 0.00 N ATOM 988 CA GLN A 70 -3.640 -13.434 13.447 1.00 0.00 C ATOM 989 C GLN A 70 -4.876 -13.506 12.556 1.00 0.00 C ATOM 990 O GLN A 70 -5.835 -14.214 12.864 1.00 0.00 O ATOM 991 CB GLN A 70 -3.930 -12.564 14.671 1.00 0.00 C ATOM 992 CG GLN A 70 -5.167 -12.993 15.444 1.00 0.00 C ATOM 993 CD GLN A 70 -4.955 -14.280 16.217 1.00 0.00 C ATOM 994 OE1 GLN A 70 -5.551 -15.311 15.904 1.00 0.00 O ATOM 995 NE2 GLN A 70 -4.102 -14.227 17.233 1.00 0.00 N ATOM 0 H GLN A 70 -2.657 -11.995 12.281 1.00 0.00 H new ATOM 0 HA GLN A 70 -3.393 -14.443 13.778 1.00 0.00 H new ATOM 0 HB2 GLN A 70 -3.068 -12.591 15.338 1.00 0.00 H new ATOM 0 HB3 GLN A 70 -4.053 -11.530 14.350 1.00 0.00 H new ATOM 0 HG2 GLN A 70 -5.451 -12.200 16.136 1.00 0.00 H new ATOM 0 HG3 GLN A 70 -5.997 -13.123 14.750 1.00 0.00 H new ATOM 0 HE21 GLN A 70 -3.630 -13.351 17.457 1.00 0.00 H new ATOM 0 HE22 GLN A 70 -3.919 -15.062 17.789 1.00 0.00 H new ATOM 1004 N HIS A 71 -4.847 -12.768 11.451 1.00 0.00 N ATOM 1005 CA HIS A 71 -5.965 -12.748 10.515 1.00 0.00 C ATOM 1006 C HIS A 71 -5.538 -13.270 9.146 1.00 0.00 C ATOM 1007 O HIS A 71 -6.374 -13.656 8.328 1.00 0.00 O ATOM 1008 CB HIS A 71 -6.522 -11.331 10.382 1.00 0.00 C ATOM 1009 CG HIS A 71 -7.421 -10.932 11.512 1.00 0.00 C ATOM 1010 ND1 HIS A 71 -7.836 -9.634 11.722 1.00 0.00 N ATOM 1011 CD2 HIS A 71 -7.986 -11.670 12.496 1.00 0.00 C ATOM 1012 CE1 HIS A 71 -8.616 -9.590 12.787 1.00 0.00 C ATOM 1013 NE2 HIS A 71 -8.724 -10.812 13.275 1.00 0.00 N ATOM 0 H HIS A 71 -4.061 -12.176 11.182 1.00 0.00 H new ATOM 0 HA HIS A 71 -6.745 -13.401 10.906 1.00 0.00 H new ATOM 0 HB2 HIS A 71 -5.692 -10.627 10.323 1.00 0.00 H new ATOM 0 HB3 HIS A 71 -7.073 -11.253 9.445 1.00 0.00 H new ATOM 0 HD2 HIS A 71 -7.877 -12.735 12.642 1.00 0.00 H new ATOM 0 HE1 HIS A 71 -9.086 -8.705 13.190 1.00 0.00 H new ATOM 0 HE2 HIS A 71 -9.267 -11.076 14.097 1.00 0.00 H new ATOM 1021 N LEU A 72 -4.232 -13.278 8.903 1.00 0.00 N ATOM 1022 CA LEU A 72 -3.693 -13.751 7.633 1.00 0.00 C ATOM 1023 C LEU A 72 -4.255 -15.125 7.281 1.00 0.00 C ATOM 1024 O LEU A 72 -4.001 -16.120 7.960 1.00 0.00 O ATOM 1025 CB LEU A 72 -2.166 -13.814 7.696 1.00 0.00 C ATOM 1026 CG LEU A 72 -1.452 -14.128 6.381 1.00 0.00 C ATOM 1027 CD1 LEU A 72 -1.129 -12.846 5.629 1.00 0.00 C ATOM 1028 CD2 LEU A 72 -0.184 -14.929 6.640 1.00 0.00 C ATOM 0 H LEU A 72 -3.527 -12.962 9.569 1.00 0.00 H new ATOM 0 HA LEU A 72 -3.990 -13.047 6.856 1.00 0.00 H new ATOM 0 HB2 LEU A 72 -1.798 -12.857 8.067 1.00 0.00 H new ATOM 0 HB3 LEU A 72 -1.884 -14.570 8.429 1.00 0.00 H new ATOM 0 HG LEU A 72 -2.119 -14.730 5.763 1.00 0.00 H new ATOM 0 HD11 LEU A 72 -0.621 -13.090 4.696 1.00 0.00 H new ATOM 0 HD12 LEU A 72 -2.053 -12.310 5.410 1.00 0.00 H new ATOM 0 HD13 LEU A 72 -0.482 -12.218 6.241 1.00 0.00 H new ATOM 0 HD21 LEU A 72 0.311 -15.143 5.693 1.00 0.00 H new ATOM 0 HD22 LEU A 72 0.487 -14.353 7.277 1.00 0.00 H new ATOM 0 HD23 LEU A 72 -0.440 -15.865 7.136 1.00 0.00 H new ATOM 1040 N PRO A 73 -5.036 -15.183 6.192 1.00 0.00 N ATOM 1041 CA PRO A 73 -5.649 -16.429 5.723 1.00 0.00 C ATOM 1042 C PRO A 73 -4.621 -17.403 5.157 1.00 0.00 C ATOM 1043 O PRO A 73 -3.417 -17.161 5.234 1.00 0.00 O ATOM 1044 CB PRO A 73 -6.605 -15.962 4.623 1.00 0.00 C ATOM 1045 CG PRO A 73 -6.026 -14.678 4.138 1.00 0.00 C ATOM 1046 CD PRO A 73 -5.382 -14.036 5.335 1.00 0.00 C ATOM 0 HA PRO A 73 -6.140 -16.971 6.531 1.00 0.00 H new ATOM 0 HB2 PRO A 73 -6.672 -16.695 3.819 1.00 0.00 H new ATOM 0 HB3 PRO A 73 -7.614 -15.820 5.010 1.00 0.00 H new ATOM 0 HG2 PRO A 73 -5.295 -14.853 3.349 1.00 0.00 H new ATOM 0 HG3 PRO A 73 -6.800 -14.035 3.719 1.00 0.00 H new ATOM 0 HD2 PRO A 73 -4.499 -13.462 5.056 1.00 0.00 H new ATOM 0 HD3 PRO A 73 -6.063 -13.349 5.838 1.00 0.00 H new ATOM 1054 N GLN A 74 -5.104 -18.504 4.590 1.00 0.00 N ATOM 1055 CA GLN A 74 -4.226 -19.514 4.012 1.00 0.00 C ATOM 1056 C GLN A 74 -4.891 -20.197 2.822 1.00 0.00 C ATOM 1057 O GLN A 74 -6.008 -19.849 2.437 1.00 0.00 O ATOM 1058 CB GLN A 74 -3.848 -20.555 5.067 1.00 0.00 C ATOM 1059 CG GLN A 74 -2.574 -20.218 5.826 1.00 0.00 C ATOM 1060 CD GLN A 74 -1.322 -20.595 5.060 1.00 0.00 C ATOM 1061 OE1 GLN A 74 -1.141 -21.749 4.671 1.00 0.00 O ATOM 1062 NE2 GLN A 74 -0.447 -19.620 4.838 1.00 0.00 N ATOM 0 H GLN A 74 -6.099 -18.719 4.519 1.00 0.00 H new ATOM 0 HA GLN A 74 -3.322 -19.016 3.663 1.00 0.00 H new ATOM 0 HB2 GLN A 74 -4.669 -20.655 5.777 1.00 0.00 H new ATOM 0 HB3 GLN A 74 -3.727 -21.524 4.582 1.00 0.00 H new ATOM 0 HG2 GLN A 74 -2.556 -19.150 6.041 1.00 0.00 H new ATOM 0 HG3 GLN A 74 -2.579 -20.736 6.785 1.00 0.00 H new ATOM 0 HE21 GLN A 74 -0.637 -18.677 5.178 1.00 0.00 H new ATOM 0 HE22 GLN A 74 0.414 -19.814 4.327 1.00 0.00 H new