USER MOD reduce.3.24.130724 H: found=0, std=0, add=355, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 347 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 18 CYS SG : rot 120:sc= 0.488 USER MOD Set 1.2: A 21 CYS SG : rot 62:sc= -1.09 USER MOD Set 1.3: A 39 CYS SG : rot 133:sc= -0.203 USER MOD Set 1.4: A 42 CYS SG : rot 175:sc= -3.73! USER MOD Set 2.1: A 30 THR OG1 : rot 180:sc= 0 USER MOD Set 2.2: A 37 THR OG1 : rot 180:sc= 0 USER MOD Set 3.1: A 34 CYS SG : rot 133:sc= 0.649 USER MOD Set 3.2: A 36 HIS : no HD1:sc= -4.61! C(o=-8.5!,f=-12!) USER MOD Set 3.3: A 53 CYS SG : rot 74:sc= -1.73! USER MOD Set 3.4: A 56 CYS SG : rot -112:sc= -2.85! USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 162:sc= 0.855 (180deg=0.643) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 77:sc= 1.06 USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 SER OG : rot 180:sc=-0.00317 USER MOD Single : A 46 HIS : no HD1:sc= -5.3! C(o=-5.3!,f=-4.3!) USER MOD Single : A 48 TYR OH : rot 180:sc= 0 USER MOD Single : A 49 TYR OH : rot 180:sc= 0 USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 51 ASN : amide:sc= 0.415 K(o=0.41,f=-0.41) USER MOD Single : A 55 LYS NZ :NH3+ 156:sc= 0.0282 (180deg=0) USER MOD Single : A 57 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 212 N LEU A 17 -6.089 -8.267 4.837 1.00 0.00 N ATOM 213 CA LEU A 17 -5.997 -7.240 5.869 1.00 0.00 C ATOM 214 C LEU A 17 -4.673 -6.489 5.773 1.00 0.00 C ATOM 215 O LEU A 17 -3.762 -6.904 5.056 1.00 0.00 O ATOM 216 CB LEU A 17 -6.140 -7.869 7.256 1.00 0.00 C ATOM 217 CG LEU A 17 -7.477 -8.550 7.549 1.00 0.00 C ATOM 218 CD1 LEU A 17 -7.468 -9.170 8.938 1.00 0.00 C ATOM 219 CD2 LEU A 17 -8.623 -7.558 7.414 1.00 0.00 C ATOM 0 HA LEU A 17 -6.809 -6.529 5.713 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -5.345 -8.604 7.383 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -5.979 -7.092 8.004 1.00 0.00 H new ATOM 0 HG LEU A 17 -7.624 -9.346 6.819 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -8.428 -9.650 9.128 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -6.672 -9.913 9.000 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -7.297 -8.392 9.682 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -9.566 -8.061 7.626 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -8.481 -6.740 8.120 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -8.643 -7.162 6.399 1.00 0.00 H new ATOM 231 N CYS A 18 -4.572 -5.382 6.501 1.00 0.00 N ATOM 232 CA CYS A 18 -3.359 -4.573 6.501 1.00 0.00 C ATOM 233 C CYS A 18 -2.638 -4.674 7.841 1.00 0.00 C ATOM 234 O CYS A 18 -3.205 -5.140 8.830 1.00 0.00 O ATOM 235 CB CYS A 18 -3.696 -3.112 6.198 1.00 0.00 C ATOM 236 SG CYS A 18 -2.238 -2.051 5.937 1.00 0.00 S ATOM 0 H CYS A 18 -5.317 -5.024 7.099 1.00 0.00 H new ATOM 0 HA CYS A 18 -2.697 -4.955 5.724 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.325 -3.072 5.309 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -4.284 -2.707 7.022 1.00 0.00 H new ATOM 0 HG CYS A 18 -2.282 -1.540 4.743 1.00 0.00 H new ATOM 241 N SER A 19 -1.384 -4.232 7.867 1.00 0.00 N ATOM 242 CA SER A 19 -0.583 -4.275 9.085 1.00 0.00 C ATOM 243 C SER A 19 -0.603 -2.925 9.796 1.00 0.00 C ATOM 244 O SER A 19 -0.430 -2.850 11.013 1.00 0.00 O ATOM 245 CB SER A 19 0.858 -4.672 8.759 1.00 0.00 C ATOM 246 OG SER A 19 1.646 -4.741 9.935 1.00 0.00 O ATOM 0 H SER A 19 -0.901 -3.840 7.058 1.00 0.00 H new ATOM 0 HA SER A 19 -1.016 -5.022 9.750 1.00 0.00 H new ATOM 0 HB2 SER A 19 0.867 -5.638 8.254 1.00 0.00 H new ATOM 0 HB3 SER A 19 1.291 -3.948 8.069 1.00 0.00 H new ATOM 0 HG SER A 19 2.562 -4.998 9.700 1.00 0.00 H new ATOM 252 N ILE A 20 -0.815 -1.862 9.027 1.00 0.00 N ATOM 253 CA ILE A 20 -0.859 -0.515 9.583 1.00 0.00 C ATOM 254 C ILE A 20 -2.285 -0.117 9.948 1.00 0.00 C ATOM 255 O ILE A 20 -2.569 0.235 11.093 1.00 0.00 O ATOM 256 CB ILE A 20 -0.285 0.519 8.596 1.00 0.00 C ATOM 257 CG1 ILE A 20 1.182 0.209 8.294 1.00 0.00 C ATOM 258 CG2 ILE A 20 -0.430 1.925 9.160 1.00 0.00 C ATOM 259 CD1 ILE A 20 1.703 0.901 7.054 1.00 0.00 C ATOM 0 H ILE A 20 -0.959 -1.907 8.018 1.00 0.00 H new ATOM 0 HA ILE A 20 -0.246 -0.525 10.484 1.00 0.00 H new ATOM 0 HB ILE A 20 -0.847 0.462 7.664 1.00 0.00 H new ATOM 0 HG12 ILE A 20 1.791 0.505 9.148 1.00 0.00 H new ATOM 0 HG13 ILE A 20 1.301 -0.868 8.176 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -0.020 2.645 8.452 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -1.485 2.142 9.329 1.00 0.00 H new ATOM 0 HG23 ILE A 20 0.111 1.996 10.104 1.00 0.00 H new ATOM 0 HD11 ILE A 20 2.749 0.635 6.902 1.00 0.00 H new ATOM 0 HD12 ILE A 20 1.119 0.586 6.189 1.00 0.00 H new ATOM 0 HD13 ILE A 20 1.617 1.981 7.177 1.00 0.00 H new ATOM 271 N CYS A 21 -3.179 -0.177 8.967 1.00 0.00 N ATOM 272 CA CYS A 21 -4.577 0.176 9.184 1.00 0.00 C ATOM 273 C CYS A 21 -5.338 -0.983 9.821 1.00 0.00 C ATOM 274 O CYS A 21 -6.390 -0.789 10.432 1.00 0.00 O ATOM 275 CB CYS A 21 -5.237 0.567 7.860 1.00 0.00 C ATOM 276 SG CYS A 21 -4.119 1.404 6.690 1.00 0.00 S ATOM 0 H CYS A 21 -2.960 -0.467 8.014 1.00 0.00 H new ATOM 0 HA CYS A 21 -4.610 1.027 9.864 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -5.636 -0.330 7.386 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -6.084 1.221 8.068 1.00 0.00 H new ATOM 0 HG CYS A 21 -3.150 0.601 6.366 1.00 0.00 H new ATOM 281 N LYS A 22 -4.799 -2.188 9.676 1.00 0.00 N ATOM 282 CA LYS A 22 -5.425 -3.379 10.238 1.00 0.00 C ATOM 283 C LYS A 22 -6.825 -3.580 9.666 1.00 0.00 C ATOM 284 O LYS A 22 -7.713 -4.097 10.342 1.00 0.00 O ATOM 285 CB LYS A 22 -5.496 -3.272 11.763 1.00 0.00 C ATOM 286 CG LYS A 22 -4.145 -3.402 12.445 1.00 0.00 C ATOM 287 CD LYS A 22 -3.467 -2.052 12.601 1.00 0.00 C ATOM 288 CE LYS A 22 -2.576 -2.014 13.834 1.00 0.00 C ATOM 289 NZ LYS A 22 -1.465 -3.002 13.746 1.00 0.00 N ATOM 0 H LYS A 22 -3.929 -2.366 9.174 1.00 0.00 H new ATOM 0 HA LYS A 22 -4.815 -4.241 9.968 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -5.938 -2.313 12.031 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -6.162 -4.047 12.143 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -4.274 -3.861 13.425 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -3.505 -4.066 11.864 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -2.871 -1.838 11.714 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -4.223 -1.270 12.673 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -2.163 -1.012 13.953 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -3.175 -2.219 14.721 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -0.722 -2.750 14.429 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -1.827 -3.952 13.963 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -1.069 -2.994 12.784 1.00 0.00 H new ATOM 303 N GLY A 23 -7.013 -3.169 8.416 1.00 0.00 N ATOM 304 CA GLY A 23 -8.307 -3.314 7.774 1.00 0.00 C ATOM 305 C GLY A 23 -8.189 -3.584 6.287 1.00 0.00 C ATOM 306 O GLY A 23 -7.179 -4.112 5.823 1.00 0.00 O ATOM 0 H GLY A 23 -6.293 -2.738 7.836 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -8.854 -4.130 8.246 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -8.890 -2.407 7.930 1.00 0.00 H new ATOM 310 N TYR A 24 -9.225 -3.223 5.538 1.00 0.00 N ATOM 311 CA TYR A 24 -9.236 -3.433 4.096 1.00 0.00 C ATOM 312 C TYR A 24 -8.157 -2.596 3.415 1.00 0.00 C ATOM 313 O TYR A 24 -7.839 -1.492 3.859 1.00 0.00 O ATOM 314 CB TYR A 24 -10.609 -3.084 3.518 1.00 0.00 C ATOM 315 CG TYR A 24 -11.652 -4.155 3.745 1.00 0.00 C ATOM 316 CD1 TYR A 24 -11.360 -5.494 3.520 1.00 0.00 C ATOM 317 CD2 TYR A 24 -12.928 -3.827 4.184 1.00 0.00 C ATOM 318 CE1 TYR A 24 -12.310 -6.476 3.725 1.00 0.00 C ATOM 319 CE2 TYR A 24 -13.884 -4.802 4.393 1.00 0.00 C ATOM 320 CZ TYR A 24 -13.571 -6.125 4.162 1.00 0.00 C ATOM 321 OH TYR A 24 -14.519 -7.100 4.369 1.00 0.00 O ATOM 0 H TYR A 24 -10.068 -2.783 5.906 1.00 0.00 H new ATOM 0 HA TYR A 24 -9.027 -4.486 3.907 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -10.955 -2.151 3.964 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -10.509 -2.907 2.447 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -10.374 -5.772 3.179 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -13.177 -2.792 4.365 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -12.067 -7.513 3.544 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -14.871 -4.530 4.736 1.00 0.00 H new ATOM 0 HH TYR A 24 -15.352 -6.686 4.677 1.00 0.00 H new ATOM 331 N LEU A 25 -7.598 -3.129 2.334 1.00 0.00 N ATOM 332 CA LEU A 25 -6.555 -2.432 1.590 1.00 0.00 C ATOM 333 C LEU A 25 -7.156 -1.594 0.466 1.00 0.00 C ATOM 334 O LEU A 25 -7.887 -2.107 -0.382 1.00 0.00 O ATOM 335 CB LEU A 25 -5.555 -3.436 1.014 1.00 0.00 C ATOM 336 CG LEU A 25 -4.884 -4.369 2.023 1.00 0.00 C ATOM 337 CD1 LEU A 25 -4.439 -5.656 1.345 1.00 0.00 C ATOM 338 CD2 LEU A 25 -3.703 -3.677 2.686 1.00 0.00 C ATOM 0 H LEU A 25 -7.850 -4.041 1.953 1.00 0.00 H new ATOM 0 HA LEU A 25 -6.036 -1.765 2.278 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -6.070 -4.046 0.272 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -4.777 -2.883 0.488 1.00 0.00 H new ATOM 0 HG LEU A 25 -5.611 -4.622 2.795 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -3.964 -6.308 2.078 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -5.306 -6.161 0.918 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -3.728 -5.423 0.552 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -3.238 -4.356 3.401 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -2.974 -3.394 1.927 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -4.050 -2.784 3.206 1.00 0.00 H new ATOM 350 N ILE A 26 -6.841 -0.303 0.465 1.00 0.00 N ATOM 351 CA ILE A 26 -7.347 0.606 -0.557 1.00 0.00 C ATOM 352 C ILE A 26 -6.443 0.610 -1.785 1.00 0.00 C ATOM 353 O ILE A 26 -6.850 0.193 -2.869 1.00 0.00 O ATOM 354 CB ILE A 26 -7.472 2.044 -0.020 1.00 0.00 C ATOM 355 CG1 ILE A 26 -8.478 2.096 1.132 1.00 0.00 C ATOM 356 CG2 ILE A 26 -7.886 2.991 -1.135 1.00 0.00 C ATOM 357 CD1 ILE A 26 -7.849 1.896 2.493 1.00 0.00 C ATOM 0 H ILE A 26 -6.238 0.137 1.160 1.00 0.00 H new ATOM 0 HA ILE A 26 -8.336 0.245 -0.838 1.00 0.00 H new ATOM 0 HB ILE A 26 -6.500 2.361 0.357 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -8.989 3.059 1.115 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -9.237 1.330 0.975 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -7.970 4.003 -0.740 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -7.136 2.971 -1.926 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -8.849 2.678 -1.539 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -8.621 1.945 3.261 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -7.362 0.921 2.529 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -7.110 2.677 2.671 1.00 0.00 H new ATOM 369 N ASP A 27 -5.215 1.083 -1.606 1.00 0.00 N ATOM 370 CA ASP A 27 -4.251 1.139 -2.699 1.00 0.00 C ATOM 371 C ASP A 27 -3.070 0.211 -2.431 1.00 0.00 C ATOM 372 O ASP A 27 -1.914 0.630 -2.482 1.00 0.00 O ATOM 373 CB ASP A 27 -3.754 2.572 -2.897 1.00 0.00 C ATOM 374 CG ASP A 27 -4.815 3.475 -3.495 1.00 0.00 C ATOM 375 OD1 ASP A 27 -5.510 3.034 -4.434 1.00 0.00 O ATOM 376 OD2 ASP A 27 -4.951 4.623 -3.023 1.00 0.00 O ATOM 0 H ASP A 27 -4.863 1.433 -0.715 1.00 0.00 H new ATOM 0 HA ASP A 27 -4.752 0.807 -3.609 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -3.434 2.978 -1.938 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -2.879 2.564 -3.547 1.00 0.00 H new ATOM 381 N ALA A 28 -3.370 -1.052 -2.144 1.00 0.00 N ATOM 382 CA ALA A 28 -2.334 -2.039 -1.869 1.00 0.00 C ATOM 383 C ALA A 28 -1.031 -1.678 -2.573 1.00 0.00 C ATOM 384 O ALA A 28 -1.030 -1.298 -3.744 1.00 0.00 O ATOM 385 CB ALA A 28 -2.799 -3.425 -2.292 1.00 0.00 C ATOM 0 H ALA A 28 -4.322 -1.415 -2.096 1.00 0.00 H new ATOM 0 HA ALA A 28 -2.147 -2.043 -0.795 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -2.015 -4.152 -2.081 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -3.700 -3.691 -1.739 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -3.016 -3.426 -3.360 1.00 0.00 H new ATOM 391 N THR A 29 0.080 -1.799 -1.852 1.00 0.00 N ATOM 392 CA THR A 29 1.390 -1.484 -2.407 1.00 0.00 C ATOM 393 C THR A 29 2.363 -2.640 -2.209 1.00 0.00 C ATOM 394 O THR A 29 2.974 -2.778 -1.148 1.00 0.00 O ATOM 395 CB THR A 29 1.981 -0.215 -1.765 1.00 0.00 C ATOM 396 OG1 THR A 29 1.004 0.832 -1.759 1.00 0.00 O ATOM 397 CG2 THR A 29 3.220 0.246 -2.518 1.00 0.00 C ATOM 0 H THR A 29 0.098 -2.113 -0.882 1.00 0.00 H new ATOM 0 HA THR A 29 1.248 -1.311 -3.474 1.00 0.00 H new ATOM 0 HB THR A 29 2.265 -0.452 -0.740 1.00 0.00 H new ATOM 0 HG1 THR A 29 0.354 0.668 -1.044 1.00 0.00 H new ATOM 0 HG21 THR A 29 3.620 1.144 -2.046 1.00 0.00 H new ATOM 0 HG22 THR A 29 3.973 -0.542 -2.496 1.00 0.00 H new ATOM 0 HG23 THR A 29 2.956 0.467 -3.552 1.00 0.00 H new ATOM 405 N THR A 30 2.505 -3.471 -3.237 1.00 0.00 N ATOM 406 CA THR A 30 3.405 -4.616 -3.177 1.00 0.00 C ATOM 407 C THR A 30 4.860 -4.169 -3.093 1.00 0.00 C ATOM 408 O THR A 30 5.284 -3.268 -3.818 1.00 0.00 O ATOM 409 CB THR A 30 3.231 -5.533 -4.402 1.00 0.00 C ATOM 410 OG1 THR A 30 1.857 -5.913 -4.539 1.00 0.00 O ATOM 411 CG2 THR A 30 4.096 -6.777 -4.274 1.00 0.00 C ATOM 0 H THR A 30 2.008 -3.372 -4.122 1.00 0.00 H new ATOM 0 HA THR A 30 3.147 -5.173 -2.276 1.00 0.00 H new ATOM 0 HB THR A 30 3.545 -4.981 -5.288 1.00 0.00 H new ATOM 0 HG1 THR A 30 1.755 -6.495 -5.321 1.00 0.00 H new ATOM 0 HG21 THR A 30 3.956 -7.409 -5.151 1.00 0.00 H new ATOM 0 HG22 THR A 30 5.144 -6.486 -4.200 1.00 0.00 H new ATOM 0 HG23 THR A 30 3.809 -7.329 -3.379 1.00 0.00 H new ATOM 419 N ILE A 31 5.619 -4.803 -2.206 1.00 0.00 N ATOM 420 CA ILE A 31 7.027 -4.471 -2.031 1.00 0.00 C ATOM 421 C ILE A 31 7.921 -5.651 -2.398 1.00 0.00 C ATOM 422 O ILE A 31 8.306 -6.444 -1.538 1.00 0.00 O ATOM 423 CB ILE A 31 7.328 -4.045 -0.581 1.00 0.00 C ATOM 424 CG1 ILE A 31 6.409 -2.896 -0.163 1.00 0.00 C ATOM 425 CG2 ILE A 31 8.788 -3.640 -0.441 1.00 0.00 C ATOM 426 CD1 ILE A 31 6.668 -2.395 1.241 1.00 0.00 C ATOM 0 H ILE A 31 5.283 -5.549 -1.598 1.00 0.00 H new ATOM 0 HA ILE A 31 7.240 -3.636 -2.699 1.00 0.00 H new ATOM 0 HB ILE A 31 7.141 -4.893 0.078 1.00 0.00 H new ATOM 0 HG12 ILE A 31 6.532 -2.070 -0.863 1.00 0.00 H new ATOM 0 HG13 ILE A 31 5.373 -3.225 -0.237 1.00 0.00 H new ATOM 0 HG21 ILE A 31 8.986 -3.342 0.589 1.00 0.00 H new ATOM 0 HG22 ILE A 31 9.426 -4.484 -0.703 1.00 0.00 H new ATOM 0 HG23 ILE A 31 8.999 -2.804 -1.108 1.00 0.00 H new ATOM 0 HD11 ILE A 31 5.980 -1.581 1.469 1.00 0.00 H new ATOM 0 HD12 ILE A 31 6.517 -3.208 1.951 1.00 0.00 H new ATOM 0 HD13 ILE A 31 7.694 -2.035 1.315 1.00 0.00 H new ATOM 438 N THR A 32 8.249 -5.761 -3.681 1.00 0.00 N ATOM 439 CA THR A 32 9.098 -6.843 -4.164 1.00 0.00 C ATOM 440 C THR A 32 10.113 -7.258 -3.105 1.00 0.00 C ATOM 441 O THR A 32 10.443 -8.437 -2.979 1.00 0.00 O ATOM 442 CB THR A 32 9.847 -6.440 -5.447 1.00 0.00 C ATOM 443 OG1 THR A 32 8.910 -6.117 -6.481 1.00 0.00 O ATOM 444 CG2 THR A 32 10.760 -7.563 -5.916 1.00 0.00 C ATOM 0 H THR A 32 7.939 -5.113 -4.405 1.00 0.00 H new ATOM 0 HA THR A 32 8.442 -7.685 -4.386 1.00 0.00 H new ATOM 0 HB THR A 32 10.458 -5.565 -5.225 1.00 0.00 H new ATOM 0 HG1 THR A 32 9.395 -5.860 -7.293 1.00 0.00 H new ATOM 0 HG21 THR A 32 11.279 -7.255 -6.824 1.00 0.00 H new ATOM 0 HG22 THR A 32 11.491 -7.786 -5.139 1.00 0.00 H new ATOM 0 HG23 THR A 32 10.166 -8.453 -6.122 1.00 0.00 H new ATOM 452 N GLU A 33 10.604 -6.283 -2.347 1.00 0.00 N ATOM 453 CA GLU A 33 11.582 -6.549 -1.299 1.00 0.00 C ATOM 454 C GLU A 33 11.125 -7.700 -0.407 1.00 0.00 C ATOM 455 O GLU A 33 11.702 -8.787 -0.432 1.00 0.00 O ATOM 456 CB GLU A 33 11.812 -5.294 -0.454 1.00 0.00 C ATOM 457 CG GLU A 33 13.130 -5.303 0.302 1.00 0.00 C ATOM 458 CD GLU A 33 13.409 -6.634 0.973 1.00 0.00 C ATOM 459 OE1 GLU A 33 12.713 -6.960 1.957 1.00 0.00 O ATOM 460 OE2 GLU A 33 14.324 -7.349 0.514 1.00 0.00 O ATOM 0 H GLU A 33 10.341 -5.302 -2.439 1.00 0.00 H new ATOM 0 HA GLU A 33 12.520 -6.833 -1.777 1.00 0.00 H new ATOM 0 HB2 GLU A 33 11.781 -4.419 -1.103 1.00 0.00 H new ATOM 0 HB3 GLU A 33 10.994 -5.191 0.259 1.00 0.00 H new ATOM 0 HG2 GLU A 33 13.942 -5.071 -0.388 1.00 0.00 H new ATOM 0 HG3 GLU A 33 13.117 -4.516 1.056 1.00 0.00 H new ATOM 467 N CYS A 34 10.084 -7.451 0.381 1.00 0.00 N ATOM 468 CA CYS A 34 9.548 -8.464 1.282 1.00 0.00 C ATOM 469 C CYS A 34 8.253 -9.053 0.730 1.00 0.00 C ATOM 470 O CYS A 34 7.538 -9.772 1.429 1.00 0.00 O ATOM 471 CB CYS A 34 9.299 -7.864 2.667 1.00 0.00 C ATOM 472 SG CYS A 34 8.577 -6.192 2.634 1.00 0.00 S ATOM 0 H CYS A 34 9.595 -6.556 0.414 1.00 0.00 H new ATOM 0 HA CYS A 34 10.283 -9.264 1.367 1.00 0.00 H new ATOM 0 HB2 CYS A 34 8.634 -8.525 3.223 1.00 0.00 H new ATOM 0 HB3 CYS A 34 10.243 -7.830 3.211 1.00 0.00 H new ATOM 0 HG CYS A 34 7.585 -6.131 3.472 1.00 0.00 H new ATOM 477 N LEU A 35 7.958 -8.743 -0.527 1.00 0.00 N ATOM 478 CA LEU A 35 6.749 -9.241 -1.174 1.00 0.00 C ATOM 479 C LEU A 35 5.513 -8.922 -0.339 1.00 0.00 C ATOM 480 O LEU A 35 4.493 -9.604 -0.435 1.00 0.00 O ATOM 481 CB LEU A 35 6.851 -10.751 -1.397 1.00 0.00 C ATOM 482 CG LEU A 35 7.590 -11.194 -2.660 1.00 0.00 C ATOM 483 CD1 LEU A 35 7.077 -10.434 -3.873 1.00 0.00 C ATOM 484 CD2 LEU A 35 9.090 -10.995 -2.499 1.00 0.00 C ATOM 0 H LEU A 35 8.539 -8.149 -1.119 1.00 0.00 H new ATOM 0 HA LEU A 35 6.652 -8.743 -2.139 1.00 0.00 H new ATOM 0 HB2 LEU A 35 7.350 -11.193 -0.534 1.00 0.00 H new ATOM 0 HB3 LEU A 35 5.842 -11.163 -1.427 1.00 0.00 H new ATOM 0 HG LEU A 35 7.400 -12.256 -2.815 1.00 0.00 H new ATOM 0 HD11 LEU A 35 7.615 -10.763 -4.762 1.00 0.00 H new ATOM 0 HD12 LEU A 35 6.012 -10.628 -4.000 1.00 0.00 H new ATOM 0 HD13 LEU A 35 7.236 -9.366 -3.727 1.00 0.00 H new ATOM 0 HD21 LEU A 35 9.599 -11.316 -3.408 1.00 0.00 H new ATOM 0 HD22 LEU A 35 9.300 -9.941 -2.318 1.00 0.00 H new ATOM 0 HD23 LEU A 35 9.447 -11.586 -1.655 1.00 0.00 H new ATOM 496 N HIS A 36 5.611 -7.878 0.478 1.00 0.00 N ATOM 497 CA HIS A 36 4.500 -7.466 1.329 1.00 0.00 C ATOM 498 C HIS A 36 3.613 -6.454 0.610 1.00 0.00 C ATOM 499 O HIS A 36 3.999 -5.889 -0.414 1.00 0.00 O ATOM 500 CB HIS A 36 5.024 -6.867 2.634 1.00 0.00 C ATOM 501 CG HIS A 36 5.529 -7.892 3.603 1.00 0.00 C ATOM 502 ND1 HIS A 36 6.444 -7.604 4.593 1.00 0.00 N ATOM 503 CD2 HIS A 36 5.239 -9.208 3.731 1.00 0.00 C ATOM 504 CE1 HIS A 36 6.697 -8.699 5.287 1.00 0.00 C ATOM 505 NE2 HIS A 36 5.978 -9.687 4.784 1.00 0.00 N ATOM 0 H HIS A 36 6.448 -7.302 0.569 1.00 0.00 H new ATOM 0 HA HIS A 36 3.903 -8.348 1.558 1.00 0.00 H new ATOM 0 HB2 HIS A 36 5.828 -6.167 2.406 1.00 0.00 H new ATOM 0 HB3 HIS A 36 4.227 -6.293 3.107 1.00 0.00 H new ATOM 0 HD2 HIS A 36 4.554 -9.775 3.119 1.00 0.00 H new ATOM 0 HE1 HIS A 36 7.376 -8.774 6.123 1.00 0.00 H new ATOM 0 HE2 HIS A 36 5.973 -10.649 5.123 1.00 0.00 H new ATOM 513 N THR A 37 2.420 -6.229 1.153 1.00 0.00 N ATOM 514 CA THR A 37 1.478 -5.286 0.564 1.00 0.00 C ATOM 515 C THR A 37 0.937 -4.321 1.612 1.00 0.00 C ATOM 516 O THR A 37 0.637 -4.717 2.739 1.00 0.00 O ATOM 517 CB THR A 37 0.297 -6.016 -0.104 1.00 0.00 C ATOM 518 OG1 THR A 37 0.785 -7.039 -0.979 1.00 0.00 O ATOM 519 CG2 THR A 37 -0.569 -5.041 -0.888 1.00 0.00 C ATOM 0 H THR A 37 2.084 -6.687 2.000 1.00 0.00 H new ATOM 0 HA THR A 37 2.025 -4.725 -0.194 1.00 0.00 H new ATOM 0 HB THR A 37 -0.311 -6.468 0.679 1.00 0.00 H new ATOM 0 HG1 THR A 37 0.028 -7.499 -1.398 1.00 0.00 H new ATOM 0 HG21 THR A 37 -1.396 -5.580 -1.350 1.00 0.00 H new ATOM 0 HG22 THR A 37 -0.963 -4.281 -0.214 1.00 0.00 H new ATOM 0 HG23 THR A 37 0.031 -4.563 -1.662 1.00 0.00 H new ATOM 527 N PHE A 38 0.813 -3.053 1.234 1.00 0.00 N ATOM 528 CA PHE A 38 0.308 -2.030 2.143 1.00 0.00 C ATOM 529 C PHE A 38 -0.361 -0.898 1.370 1.00 0.00 C ATOM 530 O PHE A 38 0.047 -0.566 0.256 1.00 0.00 O ATOM 531 CB PHE A 38 1.445 -1.475 3.003 1.00 0.00 C ATOM 532 CG PHE A 38 2.352 -2.536 3.556 1.00 0.00 C ATOM 533 CD1 PHE A 38 2.032 -3.194 4.733 1.00 0.00 C ATOM 534 CD2 PHE A 38 3.523 -2.877 2.900 1.00 0.00 C ATOM 535 CE1 PHE A 38 2.865 -4.170 5.245 1.00 0.00 C ATOM 536 CE2 PHE A 38 4.360 -3.853 3.407 1.00 0.00 C ATOM 537 CZ PHE A 38 4.030 -4.502 4.581 1.00 0.00 C ATOM 0 H PHE A 38 1.055 -2.709 0.305 1.00 0.00 H new ATOM 0 HA PHE A 38 -0.436 -2.491 2.792 1.00 0.00 H new ATOM 0 HB2 PHE A 38 2.035 -0.779 2.406 1.00 0.00 H new ATOM 0 HB3 PHE A 38 1.020 -0.905 3.829 1.00 0.00 H new ATOM 0 HD1 PHE A 38 1.121 -2.941 5.256 1.00 0.00 H new ATOM 0 HD2 PHE A 38 3.785 -2.374 1.981 1.00 0.00 H new ATOM 0 HE1 PHE A 38 2.605 -4.673 6.164 1.00 0.00 H new ATOM 0 HE2 PHE A 38 5.271 -4.108 2.886 1.00 0.00 H new ATOM 0 HZ PHE A 38 4.681 -5.267 4.979 1.00 0.00 H new ATOM 547 N CYS A 39 -1.391 -0.308 1.968 1.00 0.00 N ATOM 548 CA CYS A 39 -2.118 0.787 1.337 1.00 0.00 C ATOM 549 C CYS A 39 -1.167 1.911 0.935 1.00 0.00 C ATOM 550 O CYS A 39 -0.215 2.220 1.651 1.00 0.00 O ATOM 551 CB CYS A 39 -3.191 1.326 2.284 1.00 0.00 C ATOM 552 SG CYS A 39 -4.128 0.033 3.159 1.00 0.00 S ATOM 0 H CYS A 39 -1.741 -0.570 2.889 1.00 0.00 H new ATOM 0 HA CYS A 39 -2.597 0.401 0.437 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -2.718 1.977 3.019 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -3.887 1.942 1.714 1.00 0.00 H new ATOM 0 HG CYS A 39 -4.206 0.333 4.421 1.00 0.00 H new ATOM 557 N LYS A 40 -1.432 2.519 -0.216 1.00 0.00 N ATOM 558 CA LYS A 40 -0.603 3.610 -0.715 1.00 0.00 C ATOM 559 C LYS A 40 -0.679 4.819 0.213 1.00 0.00 C ATOM 560 O LYS A 40 0.106 5.759 0.088 1.00 0.00 O ATOM 561 CB LYS A 40 -1.042 4.008 -2.126 1.00 0.00 C ATOM 562 CG LYS A 40 -0.173 5.086 -2.751 1.00 0.00 C ATOM 563 CD LYS A 40 1.245 4.594 -2.984 1.00 0.00 C ATOM 564 CE LYS A 40 2.168 5.730 -3.396 1.00 0.00 C ATOM 565 NZ LYS A 40 1.973 6.114 -4.822 1.00 0.00 N ATOM 0 H LYS A 40 -2.215 2.274 -0.822 1.00 0.00 H new ATOM 0 HA LYS A 40 0.430 3.263 -0.747 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -1.027 3.125 -2.765 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -2.073 4.359 -2.091 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -0.609 5.402 -3.698 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -0.153 5.961 -2.101 1.00 0.00 H new ATOM 0 HD2 LYS A 40 1.624 4.128 -2.074 1.00 0.00 H new ATOM 0 HD3 LYS A 40 1.243 3.827 -3.758 1.00 0.00 H new ATOM 0 HE2 LYS A 40 1.986 6.595 -2.759 1.00 0.00 H new ATOM 0 HE3 LYS A 40 3.204 5.431 -3.239 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 2.620 6.891 -5.064 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 2.172 5.296 -5.432 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 0.991 6.424 -4.967 1.00 0.00 H new ATOM 579 N SER A 41 -1.627 4.786 1.144 1.00 0.00 N ATOM 580 CA SER A 41 -1.806 5.880 2.091 1.00 0.00 C ATOM 581 C SER A 41 -1.062 5.599 3.393 1.00 0.00 C ATOM 582 O SER A 41 -0.425 6.486 3.961 1.00 0.00 O ATOM 583 CB SER A 41 -3.294 6.097 2.377 1.00 0.00 C ATOM 584 OG SER A 41 -3.878 4.937 2.943 1.00 0.00 O ATOM 0 H SER A 41 -2.283 4.014 1.263 1.00 0.00 H new ATOM 0 HA SER A 41 -1.393 6.785 1.645 1.00 0.00 H new ATOM 0 HB2 SER A 41 -3.418 6.939 3.057 1.00 0.00 H new ATOM 0 HB3 SER A 41 -3.811 6.355 1.453 1.00 0.00 H new ATOM 0 HG SER A 41 -4.828 5.101 3.118 1.00 0.00 H new ATOM 590 N CYS A 42 -1.149 4.358 3.860 1.00 0.00 N ATOM 591 CA CYS A 42 -0.485 3.958 5.095 1.00 0.00 C ATOM 592 C CYS A 42 0.995 3.678 4.851 1.00 0.00 C ATOM 593 O CYS A 42 1.856 4.144 5.597 1.00 0.00 O ATOM 594 CB CYS A 42 -1.160 2.717 5.682 1.00 0.00 C ATOM 595 SG CYS A 42 -0.919 1.203 4.697 1.00 0.00 S ATOM 0 H CYS A 42 -1.673 3.612 3.402 1.00 0.00 H new ATOM 0 HA CYS A 42 -0.569 4.780 5.806 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -0.775 2.548 6.688 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -2.229 2.909 5.778 1.00 0.00 H new ATOM 0 HG CYS A 42 -1.436 0.189 5.326 1.00 0.00 H new ATOM 600 N ILE A 43 1.282 2.915 3.802 1.00 0.00 N ATOM 601 CA ILE A 43 2.657 2.575 3.459 1.00 0.00 C ATOM 602 C ILE A 43 3.492 3.829 3.225 1.00 0.00 C ATOM 603 O ILE A 43 4.653 3.899 3.629 1.00 0.00 O ATOM 604 CB ILE A 43 2.720 1.688 2.201 1.00 0.00 C ATOM 605 CG1 ILE A 43 3.887 0.703 2.303 1.00 0.00 C ATOM 606 CG2 ILE A 43 2.854 2.548 0.953 1.00 0.00 C ATOM 607 CD1 ILE A 43 5.221 1.371 2.551 1.00 0.00 C ATOM 0 H ILE A 43 0.581 2.521 3.175 1.00 0.00 H new ATOM 0 HA ILE A 43 3.066 2.022 4.305 1.00 0.00 H new ATOM 0 HB ILE A 43 1.793 1.119 2.129 1.00 0.00 H new ATOM 0 HG12 ILE A 43 3.687 -0.002 3.110 1.00 0.00 H new ATOM 0 HG13 ILE A 43 3.945 0.124 1.381 1.00 0.00 H new ATOM 0 HG21 ILE A 43 2.897 1.907 0.072 1.00 0.00 H new ATOM 0 HG22 ILE A 43 1.994 3.213 0.876 1.00 0.00 H new ATOM 0 HG23 ILE A 43 3.767 3.141 1.016 1.00 0.00 H new ATOM 0 HD11 ILE A 43 6.002 0.613 2.612 1.00 0.00 H new ATOM 0 HD12 ILE A 43 5.443 2.055 1.732 1.00 0.00 H new ATOM 0 HD13 ILE A 43 5.181 1.927 3.488 1.00 0.00 H new ATOM 619 N VAL A 44 2.893 4.819 2.572 1.00 0.00 N ATOM 620 CA VAL A 44 3.580 6.073 2.287 1.00 0.00 C ATOM 621 C VAL A 44 3.665 6.948 3.532 1.00 0.00 C ATOM 622 O VAL A 44 4.657 7.645 3.746 1.00 0.00 O ATOM 623 CB VAL A 44 2.871 6.860 1.168 1.00 0.00 C ATOM 624 CG1 VAL A 44 3.419 8.276 1.081 1.00 0.00 C ATOM 625 CG2 VAL A 44 3.019 6.140 -0.164 1.00 0.00 C ATOM 0 H VAL A 44 1.933 4.777 2.230 1.00 0.00 H new ATOM 0 HA VAL A 44 4.587 5.815 1.958 1.00 0.00 H new ATOM 0 HB VAL A 44 1.809 6.921 1.407 1.00 0.00 H new ATOM 0 HG11 VAL A 44 2.906 8.816 0.285 1.00 0.00 H new ATOM 0 HG12 VAL A 44 3.257 8.788 2.030 1.00 0.00 H new ATOM 0 HG13 VAL A 44 4.487 8.240 0.866 1.00 0.00 H new ATOM 0 HG21 VAL A 44 2.513 6.709 -0.944 1.00 0.00 H new ATOM 0 HG22 VAL A 44 4.076 6.047 -0.412 1.00 0.00 H new ATOM 0 HG23 VAL A 44 2.574 5.147 -0.092 1.00 0.00 H new ATOM 635 N ARG A 45 2.619 6.907 4.351 1.00 0.00 N ATOM 636 CA ARG A 45 2.575 7.697 5.575 1.00 0.00 C ATOM 637 C ARG A 45 3.445 7.067 6.660 1.00 0.00 C ATOM 638 O ARG A 45 3.883 7.745 7.590 1.00 0.00 O ATOM 639 CB ARG A 45 1.135 7.826 6.073 1.00 0.00 C ATOM 640 CG ARG A 45 0.374 8.981 5.443 1.00 0.00 C ATOM 641 CD ARG A 45 -1.094 8.965 5.841 1.00 0.00 C ATOM 642 NE ARG A 45 -1.854 10.018 5.173 1.00 0.00 N ATOM 643 CZ ARG A 45 -1.889 11.278 5.594 1.00 0.00 C ATOM 644 NH1 ARG A 45 -1.210 11.639 6.674 1.00 0.00 N ATOM 645 NH2 ARG A 45 -2.604 12.179 4.932 1.00 0.00 N ATOM 0 H ARG A 45 1.790 6.335 4.189 1.00 0.00 H new ATOM 0 HA ARG A 45 2.965 8.690 5.351 1.00 0.00 H new ATOM 0 HB2 ARG A 45 0.604 6.897 5.867 1.00 0.00 H new ATOM 0 HB3 ARG A 45 1.144 7.955 7.155 1.00 0.00 H new ATOM 0 HG2 ARG A 45 0.825 9.925 5.749 1.00 0.00 H new ATOM 0 HG3 ARG A 45 0.458 8.925 4.358 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -1.526 7.995 5.595 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -1.178 9.087 6.921 1.00 0.00 H new ATOM 0 HE ARG A 45 -2.387 9.773 4.338 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -0.659 10.949 7.184 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -1.239 12.607 6.995 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -3.127 11.904 4.100 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -2.631 13.146 5.255 1.00 0.00 H new ATOM 659 N HIS A 46 3.690 5.767 6.533 1.00 0.00 N ATOM 660 CA HIS A 46 4.508 5.046 7.503 1.00 0.00 C ATOM 661 C HIS A 46 5.976 5.443 7.378 1.00 0.00 C ATOM 662 O HIS A 46 6.715 5.444 8.362 1.00 0.00 O ATOM 663 CB HIS A 46 4.357 3.537 7.306 1.00 0.00 C ATOM 664 CG HIS A 46 5.040 2.724 8.363 1.00 0.00 C ATOM 665 ND1 HIS A 46 4.491 2.493 9.607 1.00 0.00 N ATOM 666 CD2 HIS A 46 6.233 2.085 8.355 1.00 0.00 C ATOM 667 CE1 HIS A 46 5.318 1.749 10.319 1.00 0.00 C ATOM 668 NE2 HIS A 46 6.382 1.486 9.582 1.00 0.00 N ATOM 0 H HIS A 46 3.335 5.192 5.769 1.00 0.00 H new ATOM 0 HA HIS A 46 4.162 5.311 8.502 1.00 0.00 H new ATOM 0 HB2 HIS A 46 3.297 3.285 7.294 1.00 0.00 H new ATOM 0 HB3 HIS A 46 4.761 3.264 6.331 1.00 0.00 H new ATOM 0 HD2 HIS A 46 6.937 2.052 7.536 1.00 0.00 H new ATOM 0 HE1 HIS A 46 5.152 1.413 11.332 1.00 0.00 H new ATOM 0 HE2 HIS A 46 7.184 0.929 9.876 1.00 0.00 H new ATOM 676 N PHE A 47 6.391 5.778 6.161 1.00 0.00 N ATOM 677 CA PHE A 47 7.771 6.175 5.907 1.00 0.00 C ATOM 678 C PHE A 47 8.052 7.563 6.477 1.00 0.00 C ATOM 679 O PHE A 47 9.197 7.906 6.768 1.00 0.00 O ATOM 680 CB PHE A 47 8.060 6.160 4.405 1.00 0.00 C ATOM 681 CG PHE A 47 8.040 4.784 3.804 1.00 0.00 C ATOM 682 CD1 PHE A 47 8.634 3.718 4.460 1.00 0.00 C ATOM 683 CD2 PHE A 47 7.427 4.556 2.582 1.00 0.00 C ATOM 684 CE1 PHE A 47 8.617 2.450 3.911 1.00 0.00 C ATOM 685 CE2 PHE A 47 7.406 3.290 2.028 1.00 0.00 C ATOM 686 CZ PHE A 47 8.003 2.236 2.692 1.00 0.00 C ATOM 0 H PHE A 47 5.792 5.783 5.336 1.00 0.00 H new ATOM 0 HA PHE A 47 8.426 5.459 6.403 1.00 0.00 H new ATOM 0 HB2 PHE A 47 7.323 6.781 3.895 1.00 0.00 H new ATOM 0 HB3 PHE A 47 9.036 6.612 4.226 1.00 0.00 H new ATOM 0 HD1 PHE A 47 9.116 3.880 5.413 1.00 0.00 H new ATOM 0 HD2 PHE A 47 6.961 5.377 2.057 1.00 0.00 H new ATOM 0 HE1 PHE A 47 9.083 1.628 4.434 1.00 0.00 H new ATOM 0 HE2 PHE A 47 6.923 3.125 1.076 1.00 0.00 H new ATOM 0 HZ PHE A 47 7.990 1.247 2.259 1.00 0.00 H new ATOM 696 N TYR A 48 6.997 8.356 6.631 1.00 0.00 N ATOM 697 CA TYR A 48 7.129 9.708 7.163 1.00 0.00 C ATOM 698 C TYR A 48 7.643 9.680 8.599 1.00 0.00 C ATOM 699 O TYR A 48 8.525 10.455 8.969 1.00 0.00 O ATOM 700 CB TYR A 48 5.784 10.434 7.104 1.00 0.00 C ATOM 701 CG TYR A 48 5.607 11.280 5.863 1.00 0.00 C ATOM 702 CD1 TYR A 48 6.135 12.563 5.792 1.00 0.00 C ATOM 703 CD2 TYR A 48 4.910 10.797 4.763 1.00 0.00 C ATOM 704 CE1 TYR A 48 5.975 13.340 4.661 1.00 0.00 C ATOM 705 CE2 TYR A 48 4.747 11.566 3.627 1.00 0.00 C ATOM 706 CZ TYR A 48 5.281 12.837 3.581 1.00 0.00 C ATOM 707 OH TYR A 48 5.119 13.606 2.452 1.00 0.00 O ATOM 0 H TYR A 48 6.042 8.087 6.395 1.00 0.00 H new ATOM 0 HA TYR A 48 7.852 10.245 6.549 1.00 0.00 H new ATOM 0 HB2 TYR A 48 4.981 9.698 7.150 1.00 0.00 H new ATOM 0 HB3 TYR A 48 5.685 11.069 7.984 1.00 0.00 H new ATOM 0 HD1 TYR A 48 6.680 12.960 6.636 1.00 0.00 H new ATOM 0 HD2 TYR A 48 4.488 9.803 4.796 1.00 0.00 H new ATOM 0 HE1 TYR A 48 6.391 14.336 4.623 1.00 0.00 H new ATOM 0 HE2 TYR A 48 4.204 11.174 2.779 1.00 0.00 H new ATOM 0 HH TYR A 48 4.608 13.103 1.784 1.00 0.00 H new ATOM 717 N TYR A 49 7.085 8.782 9.403 1.00 0.00 N ATOM 718 CA TYR A 49 7.484 8.654 10.800 1.00 0.00 C ATOM 719 C TYR A 49 8.473 7.507 10.980 1.00 0.00 C ATOM 720 O TYR A 49 9.440 7.618 11.734 1.00 0.00 O ATOM 721 CB TYR A 49 6.257 8.428 11.684 1.00 0.00 C ATOM 722 CG TYR A 49 5.043 9.218 11.249 1.00 0.00 C ATOM 723 CD1 TYR A 49 4.169 8.715 10.293 1.00 0.00 C ATOM 724 CD2 TYR A 49 4.771 10.467 11.792 1.00 0.00 C ATOM 725 CE1 TYR A 49 3.059 9.433 9.891 1.00 0.00 C ATOM 726 CE2 TYR A 49 3.663 11.192 11.398 1.00 0.00 C ATOM 727 CZ TYR A 49 2.810 10.671 10.447 1.00 0.00 C ATOM 728 OH TYR A 49 1.706 11.390 10.051 1.00 0.00 O ATOM 0 H TYR A 49 6.355 8.132 9.112 1.00 0.00 H new ATOM 0 HA TYR A 49 7.972 9.582 11.099 1.00 0.00 H new ATOM 0 HB2 TYR A 49 6.009 7.367 11.682 1.00 0.00 H new ATOM 0 HB3 TYR A 49 6.505 8.696 12.711 1.00 0.00 H new ATOM 0 HD1 TYR A 49 4.361 7.746 9.857 1.00 0.00 H new ATOM 0 HD2 TYR A 49 5.437 10.879 12.535 1.00 0.00 H new ATOM 0 HE1 TYR A 49 2.390 9.028 9.146 1.00 0.00 H new ATOM 0 HE2 TYR A 49 3.466 12.161 11.832 1.00 0.00 H new ATOM 0 HH TYR A 49 1.676 12.239 10.539 1.00 0.00 H new ATOM 738 N SER A 50 8.223 6.403 10.282 1.00 0.00 N ATOM 739 CA SER A 50 9.089 5.233 10.366 1.00 0.00 C ATOM 740 C SER A 50 9.513 4.770 8.976 1.00 0.00 C ATOM 741 O SER A 50 8.732 4.160 8.248 1.00 0.00 O ATOM 742 CB SER A 50 8.374 4.096 11.099 1.00 0.00 C ATOM 743 OG SER A 50 8.581 4.181 12.498 1.00 0.00 O ATOM 0 H SER A 50 7.428 6.295 9.652 1.00 0.00 H new ATOM 0 HA SER A 50 9.982 5.512 10.925 1.00 0.00 H new ATOM 0 HB2 SER A 50 7.306 4.135 10.883 1.00 0.00 H new ATOM 0 HB3 SER A 50 8.739 3.137 10.732 1.00 0.00 H new ATOM 0 HG SER A 50 8.113 3.444 12.943 1.00 0.00 H new ATOM 749 N ASN A 51 10.758 5.065 8.615 1.00 0.00 N ATOM 750 CA ASN A 51 11.288 4.680 7.312 1.00 0.00 C ATOM 751 C ASN A 51 11.614 3.190 7.276 1.00 0.00 C ATOM 752 O ASN A 51 12.710 2.793 6.879 1.00 0.00 O ATOM 753 CB ASN A 51 12.541 5.495 6.987 1.00 0.00 C ATOM 754 CG ASN A 51 13.520 5.538 8.144 1.00 0.00 C ATOM 755 OD1 ASN A 51 13.605 6.533 8.864 1.00 0.00 O ATOM 756 ND2 ASN A 51 14.265 4.454 8.328 1.00 0.00 N ATOM 0 H ASN A 51 11.418 5.569 9.207 1.00 0.00 H new ATOM 0 HA ASN A 51 10.524 4.885 6.562 1.00 0.00 H new ATOM 0 HB2 ASN A 51 13.033 5.066 6.114 1.00 0.00 H new ATOM 0 HB3 ASN A 51 12.251 6.512 6.722 1.00 0.00 H new ATOM 0 HD21 ASN A 51 14.941 4.423 9.091 1.00 0.00 H new ATOM 0 HD22 ASN A 51 14.161 3.652 7.706 1.00 0.00 H new ATOM 763 N ARG A 52 10.655 2.370 7.693 1.00 0.00 N ATOM 764 CA ARG A 52 10.840 0.924 7.709 1.00 0.00 C ATOM 765 C ARG A 52 9.496 0.203 7.649 1.00 0.00 C ATOM 766 O ARG A 52 8.538 0.596 8.315 1.00 0.00 O ATOM 767 CB ARG A 52 11.602 0.499 8.966 1.00 0.00 C ATOM 768 CG ARG A 52 13.077 0.867 8.937 1.00 0.00 C ATOM 769 CD ARG A 52 13.884 0.011 9.901 1.00 0.00 C ATOM 770 NE ARG A 52 15.090 0.694 10.361 1.00 0.00 N ATOM 771 CZ ARG A 52 15.118 1.506 11.412 1.00 0.00 C ATOM 772 NH1 ARG A 52 14.013 1.735 12.108 1.00 0.00 N ATOM 773 NH2 ARG A 52 16.255 2.091 11.769 1.00 0.00 N ATOM 0 H ARG A 52 9.742 2.682 8.024 1.00 0.00 H new ATOM 0 HA ARG A 52 11.421 0.648 6.829 1.00 0.00 H new ATOM 0 HB2 ARG A 52 11.138 0.962 9.836 1.00 0.00 H new ATOM 0 HB3 ARG A 52 11.508 -0.580 9.091 1.00 0.00 H new ATOM 0 HG2 ARG A 52 13.464 0.742 7.926 1.00 0.00 H new ATOM 0 HG3 ARG A 52 13.196 1.919 9.196 1.00 0.00 H new ATOM 0 HD2 ARG A 52 13.265 -0.250 10.760 1.00 0.00 H new ATOM 0 HD3 ARG A 52 14.161 -0.923 9.412 1.00 0.00 H new ATOM 0 HE ARG A 52 15.958 0.539 9.848 1.00 0.00 H new ATOM 0 HH11 ARG A 52 13.138 1.287 11.837 1.00 0.00 H new ATOM 0 HH12 ARG A 52 14.038 2.359 12.914 1.00 0.00 H new ATOM 0 HH21 ARG A 52 17.107 1.917 11.236 1.00 0.00 H new ATOM 0 HH22 ARG A 52 16.276 2.714 12.576 1.00 0.00 H new ATOM 787 N CYS A 53 9.433 -0.854 6.846 1.00 0.00 N ATOM 788 CA CYS A 53 8.208 -1.630 6.698 1.00 0.00 C ATOM 789 C CYS A 53 7.680 -2.079 8.057 1.00 0.00 C ATOM 790 O CYS A 53 8.396 -2.672 8.864 1.00 0.00 O ATOM 791 CB CYS A 53 8.455 -2.848 5.806 1.00 0.00 C ATOM 792 SG CYS A 53 6.953 -3.800 5.413 1.00 0.00 S ATOM 0 H CYS A 53 10.217 -1.193 6.288 1.00 0.00 H new ATOM 0 HA CYS A 53 7.458 -0.992 6.230 1.00 0.00 H new ATOM 0 HB2 CYS A 53 8.915 -2.516 4.875 1.00 0.00 H new ATOM 0 HB3 CYS A 53 9.171 -3.506 6.298 1.00 0.00 H new ATOM 0 HG CYS A 53 6.241 -3.147 4.543 1.00 0.00 H new ATOM 797 N PRO A 54 6.396 -1.791 8.318 1.00 0.00 N ATOM 798 CA PRO A 54 5.743 -2.157 9.578 1.00 0.00 C ATOM 799 C PRO A 54 5.534 -3.662 9.707 1.00 0.00 C ATOM 800 O PRO A 54 4.892 -4.132 10.647 1.00 0.00 O ATOM 801 CB PRO A 54 4.396 -1.434 9.503 1.00 0.00 C ATOM 802 CG PRO A 54 4.136 -1.269 8.046 1.00 0.00 C ATOM 803 CD PRO A 54 5.483 -1.086 7.403 1.00 0.00 C ATOM 0 HA PRO A 54 6.344 -1.879 10.444 1.00 0.00 H new ATOM 0 HB2 PRO A 54 3.608 -2.014 9.983 1.00 0.00 H new ATOM 0 HB3 PRO A 54 4.435 -0.470 10.010 1.00 0.00 H new ATOM 0 HG2 PRO A 54 3.625 -2.142 7.640 1.00 0.00 H new ATOM 0 HG3 PRO A 54 3.494 -0.408 7.859 1.00 0.00 H new ATOM 0 HD2 PRO A 54 5.511 -1.512 6.400 1.00 0.00 H new ATOM 0 HD3 PRO A 54 5.743 -0.032 7.309 1.00 0.00 H new ATOM 811 N LYS A 55 6.079 -4.414 8.757 1.00 0.00 N ATOM 812 CA LYS A 55 5.954 -5.867 8.764 1.00 0.00 C ATOM 813 C LYS A 55 7.285 -6.526 9.111 1.00 0.00 C ATOM 814 O LYS A 55 7.444 -7.098 10.190 1.00 0.00 O ATOM 815 CB LYS A 55 5.467 -6.364 7.402 1.00 0.00 C ATOM 816 CG LYS A 55 4.764 -7.709 7.461 1.00 0.00 C ATOM 817 CD LYS A 55 3.697 -7.829 6.386 1.00 0.00 C ATOM 818 CE LYS A 55 2.346 -7.339 6.884 1.00 0.00 C ATOM 819 NZ LYS A 55 1.333 -7.302 5.794 1.00 0.00 N ATOM 0 H LYS A 55 6.612 -4.041 7.972 1.00 0.00 H new ATOM 0 HA LYS A 55 5.224 -6.140 9.526 1.00 0.00 H new ATOM 0 HB2 LYS A 55 4.786 -5.626 6.978 1.00 0.00 H new ATOM 0 HB3 LYS A 55 6.319 -6.438 6.726 1.00 0.00 H new ATOM 0 HG2 LYS A 55 5.495 -8.508 7.340 1.00 0.00 H new ATOM 0 HG3 LYS A 55 4.309 -7.840 8.443 1.00 0.00 H new ATOM 0 HD2 LYS A 55 3.994 -7.252 5.511 1.00 0.00 H new ATOM 0 HD3 LYS A 55 3.614 -8.869 6.069 1.00 0.00 H new ATOM 0 HE2 LYS A 55 1.995 -7.992 7.684 1.00 0.00 H new ATOM 0 HE3 LYS A 55 2.456 -6.342 7.311 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 0.379 -7.367 6.204 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 1.423 -6.410 5.266 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 1.488 -8.103 5.149 1.00 0.00 H new ATOM 833 N CYS A 56 8.240 -6.440 8.191 1.00 0.00 N ATOM 834 CA CYS A 56 9.558 -7.027 8.400 1.00 0.00 C ATOM 835 C CYS A 56 10.501 -6.026 9.062 1.00 0.00 C ATOM 836 O CYS A 56 11.493 -6.409 9.681 1.00 0.00 O ATOM 837 CB CYS A 56 10.148 -7.494 7.068 1.00 0.00 C ATOM 838 SG CYS A 56 10.048 -6.256 5.735 1.00 0.00 S ATOM 0 H CYS A 56 8.126 -5.969 7.293 1.00 0.00 H new ATOM 0 HA CYS A 56 9.445 -7.886 9.062 1.00 0.00 H new ATOM 0 HB2 CYS A 56 11.193 -7.764 7.221 1.00 0.00 H new ATOM 0 HB3 CYS A 56 9.628 -8.398 6.750 1.00 0.00 H new ATOM 0 HG CYS A 56 9.222 -6.669 4.820 1.00 0.00 H new ATOM 843 N ASN A 57 10.182 -4.743 8.928 1.00 0.00 N ATOM 844 CA ASN A 57 11.000 -3.687 9.513 1.00 0.00 C ATOM 845 C ASN A 57 12.281 -3.483 8.710 1.00 0.00 C ATOM 846 O ASN A 57 13.380 -3.483 9.266 1.00 0.00 O ATOM 847 CB ASN A 57 11.342 -4.024 10.965 1.00 0.00 C ATOM 848 CG ASN A 57 11.715 -2.795 11.772 1.00 0.00 C ATOM 849 OD1 ASN A 57 12.876 -2.605 12.135 1.00 0.00 O ATOM 850 ND2 ASN A 57 10.728 -1.953 12.057 1.00 0.00 N ATOM 0 H ASN A 57 9.363 -4.409 8.420 1.00 0.00 H new ATOM 0 HA ASN A 57 10.426 -2.761 9.488 1.00 0.00 H new ATOM 0 HB2 ASN A 57 10.489 -4.516 11.431 1.00 0.00 H new ATOM 0 HB3 ASN A 57 12.169 -4.733 10.985 1.00 0.00 H new ATOM 0 HD21 ASN A 57 10.918 -1.109 12.597 1.00 0.00 H new ATOM 0 HD22 ASN A 57 9.780 -2.151 11.736 1.00 0.00 H new ATOM 857 N ILE A 58 12.132 -3.311 7.401 1.00 0.00 N ATOM 858 CA ILE A 58 13.277 -3.104 6.523 1.00 0.00 C ATOM 859 C ILE A 58 13.326 -1.669 6.012 1.00 0.00 C ATOM 860 O ILE A 58 12.291 -1.059 5.742 1.00 0.00 O ATOM 861 CB ILE A 58 13.244 -4.065 5.320 1.00 0.00 C ATOM 862 CG1 ILE A 58 11.996 -3.813 4.472 1.00 0.00 C ATOM 863 CG2 ILE A 58 13.284 -5.510 5.795 1.00 0.00 C ATOM 864 CD1 ILE A 58 11.914 -4.689 3.242 1.00 0.00 C ATOM 0 H ILE A 58 11.230 -3.311 6.925 1.00 0.00 H new ATOM 0 HA ILE A 58 14.169 -3.306 7.115 1.00 0.00 H new ATOM 0 HB ILE A 58 14.123 -3.881 4.703 1.00 0.00 H new ATOM 0 HG12 ILE A 58 11.110 -3.978 5.086 1.00 0.00 H new ATOM 0 HG13 ILE A 58 11.980 -2.767 4.165 1.00 0.00 H new ATOM 0 HG21 ILE A 58 13.260 -6.177 4.933 1.00 0.00 H new ATOM 0 HG22 ILE A 58 14.199 -5.682 6.361 1.00 0.00 H new ATOM 0 HG23 ILE A 58 12.421 -5.708 6.431 1.00 0.00 H new ATOM 0 HD11 ILE A 58 11.004 -4.456 2.689 1.00 0.00 H new ATOM 0 HD12 ILE A 58 12.781 -4.507 2.607 1.00 0.00 H new ATOM 0 HD13 ILE A 58 11.898 -5.737 3.542 1.00 0.00 H new ATOM 876 N VAL A 59 14.536 -1.135 5.878 1.00 0.00 N ATOM 877 CA VAL A 59 14.721 0.229 5.396 1.00 0.00 C ATOM 878 C VAL A 59 14.344 0.346 3.923 1.00 0.00 C ATOM 879 O VAL A 59 15.183 0.169 3.040 1.00 0.00 O ATOM 880 CB VAL A 59 16.177 0.697 5.581 1.00 0.00 C ATOM 881 CG1 VAL A 59 16.356 2.108 5.042 1.00 0.00 C ATOM 882 CG2 VAL A 59 16.578 0.621 7.046 1.00 0.00 C ATOM 0 H VAL A 59 15.403 -1.626 6.096 1.00 0.00 H new ATOM 0 HA VAL A 59 14.065 0.867 5.988 1.00 0.00 H new ATOM 0 HB VAL A 59 16.830 0.032 5.015 1.00 0.00 H new ATOM 0 HG11 VAL A 59 17.390 2.422 5.181 1.00 0.00 H new ATOM 0 HG12 VAL A 59 16.111 2.126 3.980 1.00 0.00 H new ATOM 0 HG13 VAL A 59 15.695 2.789 5.578 1.00 0.00 H new ATOM 0 HG21 VAL A 59 17.609 0.955 7.159 1.00 0.00 H new ATOM 0 HG22 VAL A 59 15.923 1.261 7.636 1.00 0.00 H new ATOM 0 HG23 VAL A 59 16.490 -0.408 7.394 1.00 0.00 H new ATOM 892 N VAL A 60 13.075 0.648 3.665 1.00 0.00 N ATOM 893 CA VAL A 60 12.586 0.791 2.299 1.00 0.00 C ATOM 894 C VAL A 60 12.572 2.255 1.872 1.00 0.00 C ATOM 895 O VAL A 60 12.050 3.115 2.581 1.00 0.00 O ATOM 896 CB VAL A 60 11.168 0.209 2.147 1.00 0.00 C ATOM 897 CG1 VAL A 60 10.639 0.454 0.742 1.00 0.00 C ATOM 898 CG2 VAL A 60 11.164 -1.276 2.476 1.00 0.00 C ATOM 0 H VAL A 60 12.367 0.798 4.384 1.00 0.00 H new ATOM 0 HA VAL A 60 13.269 0.235 1.657 1.00 0.00 H new ATOM 0 HB VAL A 60 10.508 0.715 2.851 1.00 0.00 H new ATOM 0 HG11 VAL A 60 9.636 0.036 0.653 1.00 0.00 H new ATOM 0 HG12 VAL A 60 10.604 1.526 0.548 1.00 0.00 H new ATOM 0 HG13 VAL A 60 11.297 -0.024 0.017 1.00 0.00 H new ATOM 0 HG21 VAL A 60 10.154 -1.671 2.363 1.00 0.00 H new ATOM 0 HG22 VAL A 60 11.837 -1.801 1.798 1.00 0.00 H new ATOM 0 HG23 VAL A 60 11.498 -1.422 3.503 1.00 0.00 H new