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 34 CYS SG : rot -153:sc= 0.787 USER MOD Set 1.2: A 36 HIS : no HD1:sc= -6.12! C(o=-7.4!,f=-8.8!) USER MOD Set 1.3: A 53 CYS SG : rot 171:sc= -0.0602 USER MOD Set 1.4: A 56 CYS SG : rot -104:sc= -1.96! 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 18 CYS SG : rot 99:sc= 2.11 USER MOD Set 3.2: A 21 CYS SG : rot -66:sc= 0.189 USER MOD Set 3.3: A 39 CYS SG : rot 117:sc= -2.89! USER MOD Set 3.4: A 42 CYS SG : rot -179:sc= -0.47 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ -157:sc= -0.0879 (180deg=-0.446) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 40 LYS NZ :NH3+ -165:sc= -2.92! (180deg=-3.29!) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 46 HIS : no HD1:sc= -2.24 K(o=-2.2,f=-2.9) 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= -2.13! C(o=-2.1!,f=-4.1!) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 ASN : amide:sc= -0.315 K(o=-0.32,f=-2.9!) USER MOD ----------------------------------------------------------------- ATOM 212 N LEU A 17 -6.666 -7.981 4.355 1.00 0.00 N ATOM 213 CA LEU A 17 -6.720 -6.996 5.430 1.00 0.00 C ATOM 214 C LEU A 17 -5.375 -6.295 5.595 1.00 0.00 C ATOM 215 O LEU A 17 -4.363 -6.733 5.046 1.00 0.00 O ATOM 216 CB LEU A 17 -7.122 -7.668 6.744 1.00 0.00 C ATOM 217 CG LEU A 17 -8.542 -8.233 6.802 1.00 0.00 C ATOM 218 CD1 LEU A 17 -8.767 -8.976 8.109 1.00 0.00 C ATOM 219 CD2 LEU A 17 -9.566 -7.120 6.635 1.00 0.00 C ATOM 0 HA LEU A 17 -7.468 -6.248 5.167 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -6.421 -8.479 6.943 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -7.008 -6.943 7.550 1.00 0.00 H new ATOM 0 HG LEU A 17 -8.666 -8.939 5.981 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -9.783 -9.371 8.133 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -8.056 -9.798 8.187 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -8.624 -8.292 8.946 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -10.571 -7.540 6.679 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -9.443 -6.390 7.435 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -9.419 -6.632 5.672 1.00 0.00 H new ATOM 231 N CYS A 18 -5.371 -5.205 6.355 1.00 0.00 N ATOM 232 CA CYS A 18 -4.151 -4.444 6.594 1.00 0.00 C ATOM 233 C CYS A 18 -3.522 -4.831 7.930 1.00 0.00 C ATOM 234 O CYS A 18 -4.126 -5.546 8.729 1.00 0.00 O ATOM 235 CB CYS A 18 -4.448 -2.944 6.574 1.00 0.00 C ATOM 236 SG CYS A 18 -2.970 -1.895 6.393 1.00 0.00 S ATOM 0 H CYS A 18 -6.200 -4.829 6.816 1.00 0.00 H new ATOM 0 HA CYS A 18 -3.445 -4.678 5.798 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -5.134 -2.731 5.754 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -4.961 -2.674 7.497 1.00 0.00 H new ATOM 0 HG CYS A 18 -2.843 -1.534 5.150 1.00 0.00 H new ATOM 241 N SER A 19 -2.304 -4.351 8.165 1.00 0.00 N ATOM 242 CA SER A 19 -1.592 -4.649 9.402 1.00 0.00 C ATOM 243 C SER A 19 -1.527 -3.418 10.302 1.00 0.00 C ATOM 244 O SER A 19 -1.445 -3.534 11.525 1.00 0.00 O ATOM 245 CB SER A 19 -0.177 -5.144 9.094 1.00 0.00 C ATOM 246 OG SER A 19 -0.195 -6.483 8.630 1.00 0.00 O ATOM 0 H SER A 19 -1.791 -3.755 7.516 1.00 0.00 H new ATOM 0 HA SER A 19 -2.138 -5.433 9.927 1.00 0.00 H new ATOM 0 HB2 SER A 19 0.281 -4.501 8.342 1.00 0.00 H new ATOM 0 HB3 SER A 19 0.439 -5.075 9.990 1.00 0.00 H new ATOM 0 HG SER A 19 0.721 -6.775 8.439 1.00 0.00 H new ATOM 252 N ILE A 20 -1.566 -2.241 9.687 1.00 0.00 N ATOM 253 CA ILE A 20 -1.513 -0.989 10.431 1.00 0.00 C ATOM 254 C ILE A 20 -2.914 -0.485 10.759 1.00 0.00 C ATOM 255 O ILE A 20 -3.212 -0.147 11.905 1.00 0.00 O ATOM 256 CB ILE A 20 -0.758 0.101 9.647 1.00 0.00 C ATOM 257 CG1 ILE A 20 0.698 -0.315 9.426 1.00 0.00 C ATOM 258 CG2 ILE A 20 -0.829 1.429 10.384 1.00 0.00 C ATOM 259 CD1 ILE A 20 1.307 0.261 8.167 1.00 0.00 C ATOM 0 H ILE A 20 -1.634 -2.128 8.676 1.00 0.00 H new ATOM 0 HA ILE A 20 -0.977 -1.195 11.358 1.00 0.00 H new ATOM 0 HB ILE A 20 -1.233 0.223 8.674 1.00 0.00 H new ATOM 0 HG12 ILE A 20 1.292 0.000 10.284 1.00 0.00 H new ATOM 0 HG13 ILE A 20 0.754 -1.403 9.382 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -0.291 2.189 9.817 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -1.871 1.729 10.494 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -0.376 1.323 11.370 1.00 0.00 H new ATOM 0 HD11 ILE A 20 2.340 -0.076 8.075 1.00 0.00 H new ATOM 0 HD12 ILE A 20 0.737 -0.075 7.301 1.00 0.00 H new ATOM 0 HD13 ILE A 20 1.284 1.350 8.217 1.00 0.00 H new ATOM 271 N CYS A 21 -3.772 -0.438 9.745 1.00 0.00 N ATOM 272 CA CYS A 21 -5.144 0.023 9.925 1.00 0.00 C ATOM 273 C CYS A 21 -6.112 -1.156 9.970 1.00 0.00 C ATOM 274 O CYS A 21 -7.285 -0.998 10.311 1.00 0.00 O ATOM 275 CB CYS A 21 -5.536 0.975 8.793 1.00 0.00 C ATOM 276 SG CYS A 21 -5.983 0.139 7.238 1.00 0.00 S ATOM 0 H CYS A 21 -3.541 -0.713 8.790 1.00 0.00 H new ATOM 0 HA CYS A 21 -5.201 0.554 10.875 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -6.379 1.584 9.121 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -4.706 1.655 8.601 1.00 0.00 H new ATOM 0 HG CYS A 21 -4.935 -0.451 6.746 1.00 0.00 H new ATOM 281 N LYS A 22 -5.614 -2.338 9.624 1.00 0.00 N ATOM 282 CA LYS A 22 -6.432 -3.544 9.627 1.00 0.00 C ATOM 283 C LYS A 22 -7.755 -3.306 8.906 1.00 0.00 C ATOM 284 O LYS A 22 -8.827 -3.545 9.460 1.00 0.00 O ATOM 285 CB LYS A 22 -6.698 -4.002 11.063 1.00 0.00 C ATOM 286 CG LYS A 22 -5.456 -4.501 11.781 1.00 0.00 C ATOM 287 CD LYS A 22 -4.713 -3.365 12.465 1.00 0.00 C ATOM 288 CE LYS A 22 -3.800 -3.879 13.567 1.00 0.00 C ATOM 289 NZ LYS A 22 -4.572 -4.458 14.702 1.00 0.00 N ATOM 0 H LYS A 22 -4.646 -2.486 9.338 1.00 0.00 H new ATOM 0 HA LYS A 22 -5.885 -4.325 9.098 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -7.125 -3.173 11.627 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -7.444 -4.797 11.050 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -5.739 -5.250 12.521 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -4.795 -4.992 11.067 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -4.124 -2.819 11.728 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -5.431 -2.660 12.885 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -3.130 -4.636 13.160 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -3.175 -3.063 13.931 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -3.990 -4.437 15.564 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -5.437 -3.900 14.854 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -4.829 -5.441 14.481 1.00 0.00 H new ATOM 303 N GLY A 23 -7.671 -2.834 7.666 1.00 0.00 N ATOM 304 CA GLY A 23 -8.869 -2.572 6.889 1.00 0.00 C ATOM 305 C GLY A 23 -8.666 -2.825 5.408 1.00 0.00 C ATOM 306 O GLY A 23 -7.546 -2.741 4.904 1.00 0.00 O ATOM 0 H GLY A 23 -6.795 -2.628 7.186 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -9.680 -3.202 7.254 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -9.177 -1.537 7.039 1.00 0.00 H new ATOM 310 N TYR A 24 -9.751 -3.138 4.709 1.00 0.00 N ATOM 311 CA TYR A 24 -9.687 -3.408 3.277 1.00 0.00 C ATOM 312 C TYR A 24 -8.644 -2.523 2.602 1.00 0.00 C ATOM 313 O TYR A 24 -8.520 -1.338 2.917 1.00 0.00 O ATOM 314 CB TYR A 24 -11.056 -3.184 2.633 1.00 0.00 C ATOM 315 CG TYR A 24 -11.922 -4.423 2.605 1.00 0.00 C ATOM 316 CD1 TYR A 24 -12.161 -5.153 3.763 1.00 0.00 C ATOM 317 CD2 TYR A 24 -12.500 -4.865 1.421 1.00 0.00 C ATOM 318 CE1 TYR A 24 -12.951 -6.287 3.742 1.00 0.00 C ATOM 319 CE2 TYR A 24 -13.292 -5.996 1.391 1.00 0.00 C ATOM 320 CZ TYR A 24 -13.515 -6.703 2.554 1.00 0.00 C ATOM 321 OH TYR A 24 -14.302 -7.832 2.529 1.00 0.00 O ATOM 0 H TYR A 24 -10.686 -3.211 5.110 1.00 0.00 H new ATOM 0 HA TYR A 24 -9.395 -4.450 3.142 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -11.579 -2.397 3.176 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -10.914 -2.827 1.613 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -11.722 -4.829 4.695 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -12.327 -4.314 0.508 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -13.126 -6.844 4.651 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -13.734 -6.325 0.462 1.00 0.00 H new ATOM 0 HH TYR A 24 -14.623 -7.987 1.616 1.00 0.00 H new ATOM 331 N LEU A 25 -7.896 -3.106 1.672 1.00 0.00 N ATOM 332 CA LEU A 25 -6.862 -2.372 0.950 1.00 0.00 C ATOM 333 C LEU A 25 -7.461 -1.597 -0.219 1.00 0.00 C ATOM 334 O LEU A 25 -8.329 -2.102 -0.932 1.00 0.00 O ATOM 335 CB LEU A 25 -5.787 -3.333 0.442 1.00 0.00 C ATOM 336 CG LEU A 25 -4.953 -4.035 1.515 1.00 0.00 C ATOM 337 CD1 LEU A 25 -4.234 -5.240 0.928 1.00 0.00 C ATOM 338 CD2 LEU A 25 -3.956 -3.067 2.134 1.00 0.00 C ATOM 0 H LEU A 25 -7.986 -4.085 1.400 1.00 0.00 H new ATOM 0 HA LEU A 25 -6.408 -1.660 1.639 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -6.269 -4.094 -0.171 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -5.112 -2.779 -0.210 1.00 0.00 H new ATOM 0 HG LEU A 25 -5.625 -4.384 2.299 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -3.646 -5.727 1.706 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -4.966 -5.944 0.533 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -3.574 -4.914 0.124 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -3.372 -3.584 2.895 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -3.289 -2.687 1.360 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -4.492 -2.235 2.591 1.00 0.00 H new ATOM 350 N ILE A 26 -6.992 -0.369 -0.411 1.00 0.00 N ATOM 351 CA ILE A 26 -7.479 0.474 -1.496 1.00 0.00 C ATOM 352 C ILE A 26 -6.511 0.466 -2.674 1.00 0.00 C ATOM 353 O ILE A 26 -6.873 0.076 -3.785 1.00 0.00 O ATOM 354 CB ILE A 26 -7.690 1.927 -1.029 1.00 0.00 C ATOM 355 CG1 ILE A 26 -8.707 1.976 0.113 1.00 0.00 C ATOM 356 CG2 ILE A 26 -8.147 2.795 -2.191 1.00 0.00 C ATOM 357 CD1 ILE A 26 -8.090 1.794 1.481 1.00 0.00 C ATOM 0 H ILE A 26 -6.275 0.065 0.171 1.00 0.00 H new ATOM 0 HA ILE A 26 -8.437 0.060 -1.812 1.00 0.00 H new ATOM 0 HB ILE A 26 -6.741 2.317 -0.661 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -9.228 2.933 0.083 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -9.456 1.200 -0.045 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -8.292 3.819 -1.846 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -7.390 2.780 -2.976 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -9.087 2.409 -2.586 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -8.870 1.840 2.241 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -7.593 0.825 1.530 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -7.362 2.585 1.660 1.00 0.00 H new ATOM 369 N ASP A 27 -5.280 0.899 -2.425 1.00 0.00 N ATOM 370 CA ASP A 27 -4.259 0.939 -3.465 1.00 0.00 C ATOM 371 C ASP A 27 -3.602 -0.428 -3.635 1.00 0.00 C ATOM 372 O ASP A 27 -3.231 -0.815 -4.743 1.00 0.00 O ATOM 373 CB ASP A 27 -3.199 1.989 -3.128 1.00 0.00 C ATOM 374 CG ASP A 27 -2.361 2.373 -4.332 1.00 0.00 C ATOM 375 OD1 ASP A 27 -2.244 1.546 -5.262 1.00 0.00 O ATOM 376 OD2 ASP A 27 -1.822 3.499 -4.345 1.00 0.00 O ATOM 0 H ASP A 27 -4.965 1.227 -1.512 1.00 0.00 H new ATOM 0 HA ASP A 27 -4.742 1.209 -4.404 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -3.687 2.879 -2.730 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -2.548 1.605 -2.343 1.00 0.00 H new ATOM 381 N ALA A 28 -3.461 -1.152 -2.530 1.00 0.00 N ATOM 382 CA ALA A 28 -2.850 -2.476 -2.558 1.00 0.00 C ATOM 383 C ALA A 28 -1.389 -2.397 -2.985 1.00 0.00 C ATOM 384 O ALA A 28 -0.967 -3.074 -3.923 1.00 0.00 O ATOM 385 CB ALA A 28 -3.626 -3.396 -3.489 1.00 0.00 C ATOM 0 H ALA A 28 -3.761 -0.845 -1.605 1.00 0.00 H new ATOM 0 HA ALA A 28 -2.884 -2.886 -1.549 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -3.159 -4.381 -3.500 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -4.654 -3.486 -3.138 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -3.622 -2.981 -4.497 1.00 0.00 H new ATOM 391 N THR A 29 -0.618 -1.565 -2.291 1.00 0.00 N ATOM 392 CA THR A 29 0.796 -1.396 -2.600 1.00 0.00 C ATOM 393 C THR A 29 1.625 -2.541 -2.027 1.00 0.00 C ATOM 394 O THR A 29 1.452 -2.928 -0.871 1.00 0.00 O ATOM 395 CB THR A 29 1.336 -0.062 -2.051 1.00 0.00 C ATOM 396 OG1 THR A 29 0.594 1.031 -2.603 1.00 0.00 O ATOM 397 CG2 THR A 29 2.812 0.102 -2.381 1.00 0.00 C ATOM 0 H THR A 29 -0.950 -0.998 -1.511 1.00 0.00 H new ATOM 0 HA THR A 29 0.884 -1.395 -3.686 1.00 0.00 H new ATOM 0 HB THR A 29 1.221 -0.068 -0.967 1.00 0.00 H new ATOM 0 HG1 THR A 29 0.942 1.875 -2.248 1.00 0.00 H new ATOM 0 HG21 THR A 29 3.170 1.051 -1.983 1.00 0.00 H new ATOM 0 HG22 THR A 29 3.378 -0.716 -1.934 1.00 0.00 H new ATOM 0 HG23 THR A 29 2.947 0.088 -3.463 1.00 0.00 H new ATOM 405 N THR A 30 2.526 -3.079 -2.843 1.00 0.00 N ATOM 406 CA THR A 30 3.381 -4.180 -2.417 1.00 0.00 C ATOM 407 C THR A 30 4.853 -3.787 -2.477 1.00 0.00 C ATOM 408 O THR A 30 5.268 -3.032 -3.357 1.00 0.00 O ATOM 409 CB THR A 30 3.160 -5.432 -3.287 1.00 0.00 C ATOM 410 OG1 THR A 30 1.766 -5.757 -3.331 1.00 0.00 O ATOM 411 CG2 THR A 30 3.945 -6.615 -2.742 1.00 0.00 C ATOM 0 H THR A 30 2.682 -2.770 -3.802 1.00 0.00 H new ATOM 0 HA THR A 30 3.110 -4.410 -1.387 1.00 0.00 H new ATOM 0 HB THR A 30 3.514 -5.215 -4.295 1.00 0.00 H new ATOM 0 HG1 THR A 30 1.633 -6.553 -3.887 1.00 0.00 H new ATOM 0 HG21 THR A 30 3.773 -7.487 -3.373 1.00 0.00 H new ATOM 0 HG22 THR A 30 5.008 -6.375 -2.737 1.00 0.00 H new ATOM 0 HG23 THR A 30 3.617 -6.832 -1.725 1.00 0.00 H new ATOM 419 N ILE A 31 5.637 -4.304 -1.538 1.00 0.00 N ATOM 420 CA ILE A 31 7.063 -4.009 -1.485 1.00 0.00 C ATOM 421 C ILE A 31 7.890 -5.210 -1.932 1.00 0.00 C ATOM 422 O ILE A 31 8.413 -5.960 -1.108 1.00 0.00 O ATOM 423 CB ILE A 31 7.502 -3.597 -0.068 1.00 0.00 C ATOM 424 CG1 ILE A 31 6.553 -2.537 0.496 1.00 0.00 C ATOM 425 CG2 ILE A 31 8.932 -3.080 -0.085 1.00 0.00 C ATOM 426 CD1 ILE A 31 6.809 -2.208 1.950 1.00 0.00 C ATOM 0 H ILE A 31 5.308 -4.930 -0.803 1.00 0.00 H new ATOM 0 HA ILE A 31 7.237 -3.176 -2.166 1.00 0.00 H new ATOM 0 HB ILE A 31 7.462 -4.474 0.578 1.00 0.00 H new ATOM 0 HG12 ILE A 31 6.646 -1.626 -0.096 1.00 0.00 H new ATOM 0 HG13 ILE A 31 5.526 -2.885 0.386 1.00 0.00 H new ATOM 0 HG21 ILE A 31 9.227 -2.793 0.924 1.00 0.00 H new ATOM 0 HG22 ILE A 31 9.598 -3.863 -0.449 1.00 0.00 H new ATOM 0 HG23 ILE A 31 8.998 -2.213 -0.743 1.00 0.00 H new ATOM 0 HD11 ILE A 31 6.100 -1.450 2.282 1.00 0.00 H new ATOM 0 HD12 ILE A 31 6.688 -3.108 2.553 1.00 0.00 H new ATOM 0 HD13 ILE A 31 7.825 -1.829 2.064 1.00 0.00 H new ATOM 438 N THR A 32 8.007 -5.386 -3.245 1.00 0.00 N ATOM 439 CA THR A 32 8.771 -6.494 -3.803 1.00 0.00 C ATOM 440 C THR A 32 9.964 -6.839 -2.920 1.00 0.00 C ATOM 441 O THR A 32 10.356 -8.001 -2.816 1.00 0.00 O ATOM 442 CB THR A 32 9.273 -6.172 -5.223 1.00 0.00 C ATOM 443 OG1 THR A 32 8.173 -5.796 -6.058 1.00 0.00 O ATOM 444 CG2 THR A 32 9.990 -7.370 -5.828 1.00 0.00 C ATOM 0 H THR A 32 7.582 -4.774 -3.942 1.00 0.00 H new ATOM 0 HA THR A 32 8.098 -7.350 -3.850 1.00 0.00 H new ATOM 0 HB THR A 32 9.977 -5.343 -5.156 1.00 0.00 H new ATOM 0 HG1 THR A 32 8.501 -5.591 -6.959 1.00 0.00 H new ATOM 0 HG21 THR A 32 10.336 -7.119 -6.831 1.00 0.00 H new ATOM 0 HG22 THR A 32 10.845 -7.635 -5.205 1.00 0.00 H new ATOM 0 HG23 THR A 32 9.304 -8.215 -5.882 1.00 0.00 H new ATOM 452 N GLU A 33 10.538 -5.822 -2.284 1.00 0.00 N ATOM 453 CA GLU A 33 11.688 -6.019 -1.409 1.00 0.00 C ATOM 454 C GLU A 33 11.464 -7.205 -0.476 1.00 0.00 C ATOM 455 O GLU A 33 12.317 -8.085 -0.355 1.00 0.00 O ATOM 456 CB GLU A 33 11.956 -4.755 -0.590 1.00 0.00 C ATOM 457 CG GLU A 33 13.366 -4.682 -0.028 1.00 0.00 C ATOM 458 CD GLU A 33 13.867 -3.257 0.107 1.00 0.00 C ATOM 459 OE1 GLU A 33 13.222 -2.468 0.830 1.00 0.00 O ATOM 460 OE2 GLU A 33 14.903 -2.931 -0.509 1.00 0.00 O ATOM 0 H GLU A 33 10.225 -4.854 -2.358 1.00 0.00 H new ATOM 0 HA GLU A 33 12.556 -6.229 -2.034 1.00 0.00 H new ATOM 0 HB2 GLU A 33 11.778 -3.881 -1.217 1.00 0.00 H new ATOM 0 HB3 GLU A 33 11.243 -4.707 0.233 1.00 0.00 H new ATOM 0 HG2 GLU A 33 13.389 -5.165 0.949 1.00 0.00 H new ATOM 0 HG3 GLU A 33 14.041 -5.241 -0.676 1.00 0.00 H new ATOM 467 N CYS A 34 10.310 -7.222 0.183 1.00 0.00 N ATOM 468 CA CYS A 34 9.972 -8.299 1.107 1.00 0.00 C ATOM 469 C CYS A 34 8.648 -8.951 0.721 1.00 0.00 C ATOM 470 O CYS A 34 8.163 -9.850 1.409 1.00 0.00 O ATOM 471 CB CYS A 34 9.892 -7.764 2.538 1.00 0.00 C ATOM 472 SG CYS A 34 9.036 -6.163 2.687 1.00 0.00 S ATOM 0 H CYS A 34 9.593 -6.502 0.094 1.00 0.00 H new ATOM 0 HA CYS A 34 10.757 -9.053 1.051 1.00 0.00 H new ATOM 0 HB2 CYS A 34 9.379 -8.497 3.160 1.00 0.00 H new ATOM 0 HB3 CYS A 34 10.903 -7.662 2.933 1.00 0.00 H new ATOM 0 HG CYS A 34 9.486 -5.525 3.727 1.00 0.00 H new ATOM 477 N LEU A 35 8.069 -8.493 -0.383 1.00 0.00 N ATOM 478 CA LEU A 35 6.800 -9.032 -0.861 1.00 0.00 C ATOM 479 C LEU A 35 5.691 -8.800 0.160 1.00 0.00 C ATOM 480 O LEU A 35 4.897 -9.698 0.444 1.00 0.00 O ATOM 481 CB LEU A 35 6.937 -10.527 -1.153 1.00 0.00 C ATOM 482 CG LEU A 35 7.626 -10.894 -2.468 1.00 0.00 C ATOM 483 CD1 LEU A 35 6.989 -10.149 -3.631 1.00 0.00 C ATOM 484 CD2 LEU A 35 9.116 -10.593 -2.391 1.00 0.00 C ATOM 0 H LEU A 35 8.457 -7.750 -0.964 1.00 0.00 H new ATOM 0 HA LEU A 35 6.535 -8.511 -1.781 1.00 0.00 H new ATOM 0 HB2 LEU A 35 7.491 -10.987 -0.335 1.00 0.00 H new ATOM 0 HB3 LEU A 35 5.941 -10.970 -1.152 1.00 0.00 H new ATOM 0 HG LEU A 35 7.500 -11.964 -2.636 1.00 0.00 H new ATOM 0 HD11 LEU A 35 7.493 -10.423 -4.558 1.00 0.00 H new ATOM 0 HD12 LEU A 35 5.934 -10.414 -3.699 1.00 0.00 H new ATOM 0 HD13 LEU A 35 7.083 -9.075 -3.471 1.00 0.00 H new ATOM 0 HD21 LEU A 35 9.590 -10.860 -3.335 1.00 0.00 H new ATOM 0 HD22 LEU A 35 9.263 -9.530 -2.199 1.00 0.00 H new ATOM 0 HD23 LEU A 35 9.563 -11.173 -1.583 1.00 0.00 H new ATOM 496 N HIS A 36 5.639 -7.590 0.706 1.00 0.00 N ATOM 497 CA HIS A 36 4.625 -7.239 1.694 1.00 0.00 C ATOM 498 C HIS A 36 3.684 -6.169 1.149 1.00 0.00 C ATOM 499 O HIS A 36 4.102 -5.276 0.411 1.00 0.00 O ATOM 500 CB HIS A 36 5.285 -6.747 2.982 1.00 0.00 C ATOM 501 CG HIS A 36 5.918 -7.841 3.786 1.00 0.00 C ATOM 502 ND1 HIS A 36 6.920 -7.615 4.706 1.00 0.00 N ATOM 503 CD2 HIS A 36 5.685 -9.174 3.806 1.00 0.00 C ATOM 504 CE1 HIS A 36 7.278 -8.762 5.255 1.00 0.00 C ATOM 505 NE2 HIS A 36 6.543 -9.723 4.726 1.00 0.00 N ATOM 0 H HIS A 36 6.287 -6.835 0.481 1.00 0.00 H new ATOM 0 HA HIS A 36 4.042 -8.133 1.913 1.00 0.00 H new ATOM 0 HB2 HIS A 36 6.044 -6.006 2.732 1.00 0.00 H new ATOM 0 HB3 HIS A 36 4.537 -6.243 3.594 1.00 0.00 H new ATOM 0 HD2 HIS A 36 4.959 -9.707 3.209 1.00 0.00 H new ATOM 0 HE1 HIS A 36 8.041 -8.892 6.008 1.00 0.00 H new ATOM 0 HE2 HIS A 36 6.603 -10.713 4.963 1.00 0.00 H new ATOM 513 N THR A 37 2.410 -6.265 1.517 1.00 0.00 N ATOM 514 CA THR A 37 1.409 -5.306 1.064 1.00 0.00 C ATOM 515 C THR A 37 1.044 -4.327 2.174 1.00 0.00 C ATOM 516 O THR A 37 0.906 -4.713 3.335 1.00 0.00 O ATOM 517 CB THR A 37 0.131 -6.016 0.580 1.00 0.00 C ATOM 518 OG1 THR A 37 0.470 -7.080 -0.316 1.00 0.00 O ATOM 519 CG2 THR A 37 -0.800 -5.036 -0.118 1.00 0.00 C ATOM 0 H THR A 37 2.047 -6.997 2.127 1.00 0.00 H new ATOM 0 HA THR A 37 1.849 -4.758 0.231 1.00 0.00 H new ATOM 0 HB THR A 37 -0.383 -6.425 1.450 1.00 0.00 H new ATOM 0 HG1 THR A 37 -0.348 -7.527 -0.617 1.00 0.00 H new ATOM 0 HG21 THR A 37 -1.696 -5.560 -0.451 1.00 0.00 H new ATOM 0 HG22 THR A 37 -1.080 -4.243 0.576 1.00 0.00 H new ATOM 0 HG23 THR A 37 -0.292 -4.602 -0.979 1.00 0.00 H new ATOM 527 N PHE A 38 0.888 -3.059 1.810 1.00 0.00 N ATOM 528 CA PHE A 38 0.538 -2.023 2.776 1.00 0.00 C ATOM 529 C PHE A 38 -0.196 -0.871 2.096 1.00 0.00 C ATOM 530 O PHE A 38 0.330 -0.239 1.180 1.00 0.00 O ATOM 531 CB PHE A 38 1.796 -1.501 3.473 1.00 0.00 C ATOM 532 CG PHE A 38 2.403 -2.485 4.432 1.00 0.00 C ATOM 533 CD1 PHE A 38 1.824 -2.712 5.670 1.00 0.00 C ATOM 534 CD2 PHE A 38 3.551 -3.184 4.095 1.00 0.00 C ATOM 535 CE1 PHE A 38 2.381 -3.617 6.555 1.00 0.00 C ATOM 536 CE2 PHE A 38 4.112 -4.090 4.975 1.00 0.00 C ATOM 537 CZ PHE A 38 3.525 -4.307 6.206 1.00 0.00 C ATOM 0 H PHE A 38 0.998 -2.723 0.853 1.00 0.00 H new ATOM 0 HA PHE A 38 -0.125 -2.464 3.520 1.00 0.00 H new ATOM 0 HB2 PHE A 38 2.537 -1.237 2.718 1.00 0.00 H new ATOM 0 HB3 PHE A 38 1.550 -0.586 4.011 1.00 0.00 H new ATOM 0 HD1 PHE A 38 0.928 -2.176 5.947 1.00 0.00 H new ATOM 0 HD2 PHE A 38 4.013 -3.019 3.133 1.00 0.00 H new ATOM 0 HE1 PHE A 38 1.922 -3.784 7.518 1.00 0.00 H new ATOM 0 HE2 PHE A 38 5.008 -4.627 4.700 1.00 0.00 H new ATOM 0 HZ PHE A 38 3.960 -5.016 6.895 1.00 0.00 H new ATOM 547 N CYS A 39 -1.415 -0.604 2.552 1.00 0.00 N ATOM 548 CA CYS A 39 -2.224 0.470 1.989 1.00 0.00 C ATOM 549 C CYS A 39 -1.348 1.645 1.564 1.00 0.00 C ATOM 550 O CYS A 39 -0.284 1.880 2.137 1.00 0.00 O ATOM 551 CB CYS A 39 -3.267 0.938 3.006 1.00 0.00 C ATOM 552 SG CYS A 39 -4.169 -0.417 3.823 1.00 0.00 S ATOM 0 H CYS A 39 -1.864 -1.117 3.310 1.00 0.00 H new ATOM 0 HA CYS A 39 -2.735 0.083 1.107 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -2.772 1.541 3.767 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -3.984 1.586 2.503 1.00 0.00 H new ATOM 0 HG CYS A 39 -3.911 -0.404 5.097 1.00 0.00 H new ATOM 557 N LYS A 40 -1.803 2.382 0.557 1.00 0.00 N ATOM 558 CA LYS A 40 -1.064 3.534 0.055 1.00 0.00 C ATOM 559 C LYS A 40 -0.836 4.559 1.162 1.00 0.00 C ATOM 560 O LYS A 40 0.301 4.919 1.463 1.00 0.00 O ATOM 561 CB LYS A 40 -1.817 4.183 -1.108 1.00 0.00 C ATOM 562 CG LYS A 40 -1.248 5.527 -1.528 1.00 0.00 C ATOM 563 CD LYS A 40 -0.059 5.363 -2.459 1.00 0.00 C ATOM 564 CE LYS A 40 0.210 6.634 -3.249 1.00 0.00 C ATOM 565 NZ LYS A 40 0.890 7.669 -2.421 1.00 0.00 N ATOM 0 H LYS A 40 -2.682 2.202 0.072 1.00 0.00 H new ATOM 0 HA LYS A 40 -0.094 3.185 -0.299 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -1.799 3.507 -1.963 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -2.862 4.313 -0.826 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -2.022 6.112 -2.025 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -0.944 6.087 -0.644 1.00 0.00 H new ATOM 0 HD2 LYS A 40 0.825 5.100 -1.879 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -0.245 4.538 -3.147 1.00 0.00 H new ATOM 0 HE2 LYS A 40 0.828 6.399 -4.116 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -0.731 7.032 -3.627 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 0.830 8.591 -2.899 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 0.427 7.730 -1.492 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 1.889 7.410 -2.293 1.00 0.00 H new ATOM 579 N SER A 41 -1.926 5.022 1.765 1.00 0.00 N ATOM 580 CA SER A 41 -1.845 6.007 2.838 1.00 0.00 C ATOM 581 C SER A 41 -1.001 5.482 3.995 1.00 0.00 C ATOM 582 O SER A 41 -0.162 6.199 4.541 1.00 0.00 O ATOM 583 CB SER A 41 -3.247 6.366 3.336 1.00 0.00 C ATOM 584 OG SER A 41 -3.183 7.193 4.485 1.00 0.00 O ATOM 0 H SER A 41 -2.875 4.731 1.529 1.00 0.00 H new ATOM 0 HA SER A 41 -1.368 6.903 2.440 1.00 0.00 H new ATOM 0 HB2 SER A 41 -3.797 6.877 2.546 1.00 0.00 H new ATOM 0 HB3 SER A 41 -3.798 5.455 3.570 1.00 0.00 H new ATOM 0 HG SER A 41 -4.091 7.410 4.783 1.00 0.00 H new ATOM 590 N CYS A 42 -1.229 4.226 4.364 1.00 0.00 N ATOM 591 CA CYS A 42 -0.491 3.603 5.456 1.00 0.00 C ATOM 592 C CYS A 42 1.004 3.571 5.153 1.00 0.00 C ATOM 593 O CYS A 42 1.800 4.221 5.832 1.00 0.00 O ATOM 594 CB CYS A 42 -1.004 2.183 5.700 1.00 0.00 C ATOM 595 SG CYS A 42 -2.660 2.110 6.455 1.00 0.00 S ATOM 0 H CYS A 42 -1.920 3.619 3.922 1.00 0.00 H new ATOM 0 HA CYS A 42 -0.649 4.199 6.355 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -1.025 1.648 4.751 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -0.299 1.659 6.345 1.00 0.00 H new ATOM 0 HG CYS A 42 -2.999 0.868 6.639 1.00 0.00 H new ATOM 600 N ILE A 43 1.379 2.811 4.129 1.00 0.00 N ATOM 601 CA ILE A 43 2.777 2.695 3.735 1.00 0.00 C ATOM 602 C ILE A 43 3.393 4.068 3.484 1.00 0.00 C ATOM 603 O ILE A 43 4.524 4.336 3.890 1.00 0.00 O ATOM 604 CB ILE A 43 2.936 1.834 2.468 1.00 0.00 C ATOM 605 CG1 ILE A 43 4.411 1.497 2.236 1.00 0.00 C ATOM 606 CG2 ILE A 43 2.356 2.556 1.261 1.00 0.00 C ATOM 607 CD1 ILE A 43 5.003 0.607 3.306 1.00 0.00 C ATOM 0 H ILE A 43 0.733 2.266 3.557 1.00 0.00 H new ATOM 0 HA ILE A 43 3.298 2.211 4.561 1.00 0.00 H new ATOM 0 HB ILE A 43 2.387 0.903 2.608 1.00 0.00 H new ATOM 0 HG12 ILE A 43 4.515 1.007 1.268 1.00 0.00 H new ATOM 0 HG13 ILE A 43 4.984 2.423 2.187 1.00 0.00 H new ATOM 0 HG21 ILE A 43 2.476 1.935 0.373 1.00 0.00 H new ATOM 0 HG22 ILE A 43 1.296 2.750 1.428 1.00 0.00 H new ATOM 0 HG23 ILE A 43 2.880 3.501 1.116 1.00 0.00 H new ATOM 0 HD11 ILE A 43 6.050 0.410 3.077 1.00 0.00 H new ATOM 0 HD12 ILE A 43 4.931 1.104 4.274 1.00 0.00 H new ATOM 0 HD13 ILE A 43 4.455 -0.335 3.340 1.00 0.00 H new ATOM 619 N VAL A 44 2.641 4.934 2.813 1.00 0.00 N ATOM 620 CA VAL A 44 3.111 6.280 2.510 1.00 0.00 C ATOM 621 C VAL A 44 3.235 7.118 3.778 1.00 0.00 C ATOM 622 O VAL A 44 4.116 7.971 3.887 1.00 0.00 O ATOM 623 CB VAL A 44 2.167 6.996 1.526 1.00 0.00 C ATOM 624 CG1 VAL A 44 2.490 8.481 1.460 1.00 0.00 C ATOM 625 CG2 VAL A 44 2.256 6.362 0.146 1.00 0.00 C ATOM 0 H VAL A 44 1.703 4.727 2.469 1.00 0.00 H new ATOM 0 HA VAL A 44 4.093 6.175 2.049 1.00 0.00 H new ATOM 0 HB VAL A 44 1.144 6.887 1.887 1.00 0.00 H new ATOM 0 HG11 VAL A 44 1.813 8.970 0.760 1.00 0.00 H new ATOM 0 HG12 VAL A 44 2.371 8.924 2.449 1.00 0.00 H new ATOM 0 HG13 VAL A 44 3.518 8.615 1.124 1.00 0.00 H new ATOM 0 HG21 VAL A 44 1.583 6.880 -0.537 1.00 0.00 H new ATOM 0 HG22 VAL A 44 3.278 6.439 -0.225 1.00 0.00 H new ATOM 0 HG23 VAL A 44 1.971 5.312 0.209 1.00 0.00 H new ATOM 635 N ARG A 45 2.348 6.867 4.735 1.00 0.00 N ATOM 636 CA ARG A 45 2.357 7.598 5.996 1.00 0.00 C ATOM 637 C ARG A 45 3.356 6.985 6.973 1.00 0.00 C ATOM 638 O ARG A 45 3.830 7.652 7.894 1.00 0.00 O ATOM 639 CB ARG A 45 0.959 7.605 6.617 1.00 0.00 C ATOM 640 CG ARG A 45 0.825 8.543 7.806 1.00 0.00 C ATOM 641 CD ARG A 45 -0.606 8.590 8.319 1.00 0.00 C ATOM 642 NE ARG A 45 -0.765 9.553 9.406 1.00 0.00 N ATOM 643 CZ ARG A 45 -1.946 9.960 9.859 1.00 0.00 C ATOM 644 NH1 ARG A 45 -3.064 9.491 9.322 1.00 0.00 N ATOM 645 NH2 ARG A 45 -2.009 10.838 10.852 1.00 0.00 N ATOM 0 H ARG A 45 1.614 6.163 4.661 1.00 0.00 H new ATOM 0 HA ARG A 45 2.660 8.624 5.789 1.00 0.00 H new ATOM 0 HB2 ARG A 45 0.234 7.892 5.855 1.00 0.00 H new ATOM 0 HB3 ARG A 45 0.706 6.593 6.933 1.00 0.00 H new ATOM 0 HG2 ARG A 45 1.489 8.216 8.606 1.00 0.00 H new ATOM 0 HG3 ARG A 45 1.143 9.545 7.518 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -1.276 8.853 7.501 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -0.900 7.599 8.666 1.00 0.00 H new ATOM 0 HE ARG A 45 0.076 9.933 9.841 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -3.019 8.816 8.559 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -3.969 9.805 9.672 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -1.151 11.200 11.267 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -2.916 11.150 11.200 1.00 0.00 H new ATOM 659 N HIS A 46 3.672 5.711 6.766 1.00 0.00 N ATOM 660 CA HIS A 46 4.615 5.007 7.628 1.00 0.00 C ATOM 661 C HIS A 46 6.054 5.348 7.251 1.00 0.00 C ATOM 662 O HIS A 46 6.936 5.399 8.110 1.00 0.00 O ATOM 663 CB HIS A 46 4.396 3.497 7.534 1.00 0.00 C ATOM 664 CG HIS A 46 5.266 2.706 8.462 1.00 0.00 C ATOM 665 ND1 HIS A 46 4.814 2.183 9.655 1.00 0.00 N ATOM 666 CD2 HIS A 46 6.568 2.348 8.365 1.00 0.00 C ATOM 667 CE1 HIS A 46 5.800 1.540 10.253 1.00 0.00 C ATOM 668 NE2 HIS A 46 6.876 1.624 9.490 1.00 0.00 N ATOM 0 H HIS A 46 3.289 5.145 6.009 1.00 0.00 H new ATOM 0 HA HIS A 46 4.440 5.329 8.655 1.00 0.00 H new ATOM 0 HB2 HIS A 46 3.351 3.276 7.752 1.00 0.00 H new ATOM 0 HB3 HIS A 46 4.584 3.174 6.510 1.00 0.00 H new ATOM 0 HD2 HIS A 46 7.239 2.587 7.554 1.00 0.00 H new ATOM 0 HE1 HIS A 46 5.738 1.032 11.204 1.00 0.00 H new ATOM 0 HE2 HIS A 46 7.787 1.217 9.702 1.00 0.00 H new ATOM 676 N PHE A 47 6.285 5.580 5.963 1.00 0.00 N ATOM 677 CA PHE A 47 7.617 5.914 5.473 1.00 0.00 C ATOM 678 C PHE A 47 7.997 7.340 5.862 1.00 0.00 C ATOM 679 O PHE A 47 9.176 7.659 6.016 1.00 0.00 O ATOM 680 CB PHE A 47 7.679 5.754 3.953 1.00 0.00 C ATOM 681 CG PHE A 47 7.867 4.332 3.507 1.00 0.00 C ATOM 682 CD1 PHE A 47 8.764 3.500 4.158 1.00 0.00 C ATOM 683 CD2 PHE A 47 7.145 3.826 2.438 1.00 0.00 C ATOM 684 CE1 PHE A 47 8.939 2.191 3.750 1.00 0.00 C ATOM 685 CE2 PHE A 47 7.315 2.518 2.026 1.00 0.00 C ATOM 686 CZ PHE A 47 8.214 1.700 2.682 1.00 0.00 C ATOM 0 H PHE A 47 5.567 5.543 5.240 1.00 0.00 H new ATOM 0 HA PHE A 47 8.329 5.229 5.933 1.00 0.00 H new ATOM 0 HB2 PHE A 47 6.760 6.145 3.517 1.00 0.00 H new ATOM 0 HB3 PHE A 47 8.498 6.359 3.565 1.00 0.00 H new ATOM 0 HD1 PHE A 47 9.333 3.879 4.994 1.00 0.00 H new ATOM 0 HD2 PHE A 47 6.441 4.461 1.921 1.00 0.00 H new ATOM 0 HE1 PHE A 47 9.642 1.553 4.266 1.00 0.00 H new ATOM 0 HE2 PHE A 47 6.745 2.136 1.192 1.00 0.00 H new ATOM 0 HZ PHE A 47 8.350 0.678 2.360 1.00 0.00 H new ATOM 696 N TYR A 48 6.991 8.192 6.018 1.00 0.00 N ATOM 697 CA TYR A 48 7.219 9.585 6.385 1.00 0.00 C ATOM 698 C TYR A 48 7.911 9.684 7.741 1.00 0.00 C ATOM 699 O TYR A 48 8.873 10.435 7.907 1.00 0.00 O ATOM 700 CB TYR A 48 5.894 10.348 6.420 1.00 0.00 C ATOM 701 CG TYR A 48 5.573 11.063 5.126 1.00 0.00 C ATOM 702 CD1 TYR A 48 6.545 11.796 4.455 1.00 0.00 C ATOM 703 CD2 TYR A 48 4.299 11.007 4.576 1.00 0.00 C ATOM 704 CE1 TYR A 48 6.257 12.451 3.274 1.00 0.00 C ATOM 705 CE2 TYR A 48 4.002 11.658 3.394 1.00 0.00 C ATOM 706 CZ TYR A 48 4.984 12.379 2.747 1.00 0.00 C ATOM 707 OH TYR A 48 4.692 13.030 1.570 1.00 0.00 O ATOM 0 H TYR A 48 6.009 7.943 5.896 1.00 0.00 H new ATOM 0 HA TYR A 48 7.868 10.031 5.632 1.00 0.00 H new ATOM 0 HB2 TYR A 48 5.089 9.650 6.649 1.00 0.00 H new ATOM 0 HB3 TYR A 48 5.925 11.077 7.230 1.00 0.00 H new ATOM 0 HD1 TYR A 48 7.543 11.854 4.864 1.00 0.00 H new ATOM 0 HD2 TYR A 48 3.527 10.445 5.081 1.00 0.00 H new ATOM 0 HE1 TYR A 48 7.024 13.016 2.766 1.00 0.00 H new ATOM 0 HE2 TYR A 48 3.006 11.603 2.979 1.00 0.00 H new ATOM 0 HH TYR A 48 3.753 12.878 1.336 1.00 0.00 H new ATOM 717 N TYR A 49 7.415 8.921 8.709 1.00 0.00 N ATOM 718 CA TYR A 49 7.984 8.923 10.051 1.00 0.00 C ATOM 719 C TYR A 49 8.989 7.788 10.219 1.00 0.00 C ATOM 720 O TYR A 49 10.070 7.978 10.776 1.00 0.00 O ATOM 721 CB TYR A 49 6.875 8.796 11.097 1.00 0.00 C ATOM 722 CG TYR A 49 5.708 9.728 10.859 1.00 0.00 C ATOM 723 CD1 TYR A 49 5.783 11.070 11.210 1.00 0.00 C ATOM 724 CD2 TYR A 49 4.532 9.266 10.282 1.00 0.00 C ATOM 725 CE1 TYR A 49 4.719 11.924 10.995 1.00 0.00 C ATOM 726 CE2 TYR A 49 3.463 10.113 10.062 1.00 0.00 C ATOM 727 CZ TYR A 49 3.561 11.442 10.421 1.00 0.00 C ATOM 728 OH TYR A 49 2.500 12.290 10.203 1.00 0.00 O ATOM 0 H TYR A 49 6.620 8.293 8.589 1.00 0.00 H new ATOM 0 HA TYR A 49 8.505 9.869 10.196 1.00 0.00 H new ATOM 0 HB2 TYR A 49 6.512 7.768 11.107 1.00 0.00 H new ATOM 0 HB3 TYR A 49 7.293 8.996 12.084 1.00 0.00 H new ATOM 0 HD1 TYR A 49 6.688 11.452 11.658 1.00 0.00 H new ATOM 0 HD2 TYR A 49 4.452 8.226 10.000 1.00 0.00 H new ATOM 0 HE1 TYR A 49 4.793 12.964 11.275 1.00 0.00 H new ATOM 0 HE2 TYR A 49 2.556 9.737 9.612 1.00 0.00 H new ATOM 0 HH TYR A 49 1.763 11.793 9.791 1.00 0.00 H new ATOM 738 N SER A 50 8.624 6.606 9.732 1.00 0.00 N ATOM 739 CA SER A 50 9.492 5.438 9.830 1.00 0.00 C ATOM 740 C SER A 50 9.845 4.906 8.444 1.00 0.00 C ATOM 741 O SER A 50 9.018 4.286 7.776 1.00 0.00 O ATOM 742 CB SER A 50 8.814 4.340 10.652 1.00 0.00 C ATOM 743 OG SER A 50 8.994 4.558 12.041 1.00 0.00 O ATOM 0 H SER A 50 7.734 6.432 9.266 1.00 0.00 H new ATOM 0 HA SER A 50 10.412 5.741 10.330 1.00 0.00 H new ATOM 0 HB2 SER A 50 7.749 4.313 10.420 1.00 0.00 H new ATOM 0 HB3 SER A 50 9.225 3.369 10.377 1.00 0.00 H new ATOM 0 HG SER A 50 8.550 3.844 12.544 1.00 0.00 H new ATOM 749 N ASN A 51 11.080 5.153 8.019 1.00 0.00 N ATOM 750 CA ASN A 51 11.544 4.700 6.713 1.00 0.00 C ATOM 751 C ASN A 51 11.891 3.215 6.744 1.00 0.00 C ATOM 752 O ASN A 51 12.892 2.789 6.168 1.00 0.00 O ATOM 753 CB ASN A 51 12.764 5.512 6.272 1.00 0.00 C ATOM 754 CG ASN A 51 14.053 4.994 6.881 1.00 0.00 C ATOM 755 OD1 ASN A 51 14.828 4.300 6.224 1.00 0.00 O ATOM 756 ND2 ASN A 51 14.287 5.331 8.144 1.00 0.00 N ATOM 0 H ASN A 51 11.777 5.664 8.560 1.00 0.00 H new ATOM 0 HA ASN A 51 10.737 4.851 5.996 1.00 0.00 H new ATOM 0 HB2 ASN A 51 12.842 5.485 5.185 1.00 0.00 H new ATOM 0 HB3 ASN A 51 12.625 6.555 6.555 1.00 0.00 H new ATOM 0 HD21 ASN A 51 15.138 5.012 8.608 1.00 0.00 H new ATOM 0 HD22 ASN A 51 13.616 5.909 8.650 1.00 0.00 H new ATOM 763 N ARG A 52 11.057 2.432 7.420 1.00 0.00 N ATOM 764 CA ARG A 52 11.275 0.995 7.527 1.00 0.00 C ATOM 765 C ARG A 52 9.949 0.240 7.514 1.00 0.00 C ATOM 766 O ARG A 52 8.939 0.730 8.020 1.00 0.00 O ATOM 767 CB ARG A 52 12.047 0.668 8.807 1.00 0.00 C ATOM 768 CG ARG A 52 13.498 1.122 8.775 1.00 0.00 C ATOM 769 CD ARG A 52 14.134 1.051 10.155 1.00 0.00 C ATOM 770 NE ARG A 52 15.574 1.290 10.107 1.00 0.00 N ATOM 771 CZ ARG A 52 16.317 1.516 11.184 1.00 0.00 C ATOM 772 NH1 ARG A 52 15.760 1.535 12.387 1.00 0.00 N ATOM 773 NH2 ARG A 52 17.622 1.725 11.059 1.00 0.00 N ATOM 0 H ARG A 52 10.224 2.769 7.902 1.00 0.00 H new ATOM 0 HA ARG A 52 11.862 0.678 6.665 1.00 0.00 H new ATOM 0 HB2 ARG A 52 11.546 1.138 9.653 1.00 0.00 H new ATOM 0 HB3 ARG A 52 12.015 -0.408 8.976 1.00 0.00 H new ATOM 0 HG2 ARG A 52 14.061 0.497 8.081 1.00 0.00 H new ATOM 0 HG3 ARG A 52 13.553 2.144 8.400 1.00 0.00 H new ATOM 0 HD2 ARG A 52 13.666 1.787 10.808 1.00 0.00 H new ATOM 0 HD3 ARG A 52 13.944 0.071 10.592 1.00 0.00 H new ATOM 0 HE ARG A 52 16.034 1.283 9.197 1.00 0.00 H new ATOM 0 HH11 ARG A 52 14.758 1.376 12.487 1.00 0.00 H new ATOM 0 HH12 ARG A 52 16.334 1.709 13.212 1.00 0.00 H new ATOM 0 HH21 ARG A 52 18.054 1.712 10.135 1.00 0.00 H new ATOM 0 HH22 ARG A 52 18.192 1.899 11.887 1.00 0.00 H new ATOM 787 N CYS A 53 9.959 -0.954 6.932 1.00 0.00 N ATOM 788 CA CYS A 53 8.758 -1.777 6.852 1.00 0.00 C ATOM 789 C CYS A 53 8.352 -2.283 8.233 1.00 0.00 C ATOM 790 O CYS A 53 9.150 -2.867 8.967 1.00 0.00 O ATOM 791 CB CYS A 53 8.987 -2.960 5.909 1.00 0.00 C ATOM 792 SG CYS A 53 7.503 -3.975 5.617 1.00 0.00 S ATOM 0 H CYS A 53 10.786 -1.374 6.508 1.00 0.00 H new ATOM 0 HA CYS A 53 7.950 -1.160 6.459 1.00 0.00 H new ATOM 0 HB2 CYS A 53 9.351 -2.584 4.953 1.00 0.00 H new ATOM 0 HB3 CYS A 53 9.772 -3.593 6.322 1.00 0.00 H new ATOM 0 HG CYS A 53 7.744 -4.834 4.671 1.00 0.00 H new ATOM 797 N PRO A 54 7.082 -2.056 8.597 1.00 0.00 N ATOM 798 CA PRO A 54 6.540 -2.482 9.891 1.00 0.00 C ATOM 799 C PRO A 54 6.401 -3.997 9.991 1.00 0.00 C ATOM 800 O PRO A 54 5.825 -4.516 10.947 1.00 0.00 O ATOM 801 CB PRO A 54 5.164 -1.814 9.936 1.00 0.00 C ATOM 802 CG PRO A 54 4.788 -1.622 8.508 1.00 0.00 C ATOM 803 CD PRO A 54 6.075 -1.366 7.772 1.00 0.00 C ATOM 0 HA PRO A 54 7.192 -2.202 10.718 1.00 0.00 H new ATOM 0 HB2 PRO A 54 4.438 -2.439 10.456 1.00 0.00 H new ATOM 0 HB3 PRO A 54 5.203 -0.862 10.466 1.00 0.00 H new ATOM 0 HG2 PRO A 54 4.283 -2.504 8.115 1.00 0.00 H new ATOM 0 HG3 PRO A 54 4.100 -0.784 8.395 1.00 0.00 H new ATOM 0 HD2 PRO A 54 6.044 -1.765 6.758 1.00 0.00 H new ATOM 0 HD3 PRO A 54 6.285 -0.300 7.689 1.00 0.00 H new ATOM 811 N LYS A 55 6.932 -4.702 8.998 1.00 0.00 N ATOM 812 CA LYS A 55 6.869 -6.158 8.974 1.00 0.00 C ATOM 813 C LYS A 55 8.247 -6.767 9.212 1.00 0.00 C ATOM 814 O LYS A 55 8.509 -7.343 10.269 1.00 0.00 O ATOM 815 CB LYS A 55 6.311 -6.643 7.634 1.00 0.00 C ATOM 816 CG LYS A 55 5.481 -7.910 7.743 1.00 0.00 C ATOM 817 CD LYS A 55 4.378 -7.946 6.699 1.00 0.00 C ATOM 818 CE LYS A 55 3.125 -8.624 7.234 1.00 0.00 C ATOM 819 NZ LYS A 55 2.342 -9.278 6.150 1.00 0.00 N ATOM 0 H LYS A 55 7.411 -4.288 8.199 1.00 0.00 H new ATOM 0 HA LYS A 55 6.205 -6.481 9.776 1.00 0.00 H new ATOM 0 HB2 LYS A 55 5.698 -5.854 7.198 1.00 0.00 H new ATOM 0 HB3 LYS A 55 7.139 -6.819 6.948 1.00 0.00 H new ATOM 0 HG2 LYS A 55 6.126 -8.780 7.622 1.00 0.00 H new ATOM 0 HG3 LYS A 55 5.043 -7.974 8.739 1.00 0.00 H new ATOM 0 HD2 LYS A 55 4.138 -6.930 6.387 1.00 0.00 H new ATOM 0 HD3 LYS A 55 4.730 -8.476 5.814 1.00 0.00 H new ATOM 0 HE2 LYS A 55 3.405 -9.368 7.979 1.00 0.00 H new ATOM 0 HE3 LYS A 55 2.501 -7.887 7.739 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 1.497 -9.728 6.555 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 2.053 -8.564 5.451 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 2.929 -10.000 5.685 1.00 0.00 H new ATOM 833 N CYS A 56 9.127 -6.634 8.225 1.00 0.00 N ATOM 834 CA CYS A 56 10.479 -7.169 8.327 1.00 0.00 C ATOM 835 C CYS A 56 11.427 -6.139 8.933 1.00 0.00 C ATOM 836 O CYS A 56 12.561 -6.458 9.289 1.00 0.00 O ATOM 837 CB CYS A 56 10.986 -7.596 6.948 1.00 0.00 C ATOM 838 SG CYS A 56 10.659 -6.385 5.627 1.00 0.00 S ATOM 0 H CYS A 56 8.927 -6.160 7.344 1.00 0.00 H new ATOM 0 HA CYS A 56 10.450 -8.040 8.982 1.00 0.00 H new ATOM 0 HB2 CYS A 56 12.060 -7.773 7.006 1.00 0.00 H new ATOM 0 HB3 CYS A 56 10.521 -8.545 6.680 1.00 0.00 H new ATOM 0 HG CYS A 56 9.673 -6.803 4.890 1.00 0.00 H new ATOM 843 N ASN A 57 10.954 -4.902 9.048 1.00 0.00 N ATOM 844 CA ASN A 57 11.759 -3.825 9.611 1.00 0.00 C ATOM 845 C ASN A 57 13.027 -3.608 8.790 1.00 0.00 C ATOM 846 O ASN A 57 14.135 -3.619 9.327 1.00 0.00 O ATOM 847 CB ASN A 57 12.125 -4.138 11.063 1.00 0.00 C ATOM 848 CG ASN A 57 10.909 -4.198 11.966 1.00 0.00 C ATOM 849 OD1 ASN A 57 9.827 -4.607 11.542 1.00 0.00 O ATOM 850 ND2 ASN A 57 11.080 -3.790 13.218 1.00 0.00 N ATOM 0 H ASN A 57 10.017 -4.621 8.759 1.00 0.00 H new ATOM 0 HA ASN A 57 11.168 -2.910 9.582 1.00 0.00 H new ATOM 0 HB2 ASN A 57 12.652 -5.091 11.104 1.00 0.00 H new ATOM 0 HB3 ASN A 57 12.812 -3.377 11.434 1.00 0.00 H new ATOM 0 HD21 ASN A 57 10.297 -3.808 13.872 1.00 0.00 H new ATOM 0 HD22 ASN A 57 11.994 -3.459 13.526 1.00 0.00 H new ATOM 857 N ILE A 58 12.856 -3.409 7.488 1.00 0.00 N ATOM 858 CA ILE A 58 13.986 -3.188 6.594 1.00 0.00 C ATOM 859 C ILE A 58 14.033 -1.741 6.116 1.00 0.00 C ATOM 860 O ILE A 58 13.004 -1.069 6.032 1.00 0.00 O ATOM 861 CB ILE A 58 13.926 -4.120 5.369 1.00 0.00 C ATOM 862 CG1 ILE A 58 12.706 -3.788 4.508 1.00 0.00 C ATOM 863 CG2 ILE A 58 13.889 -5.575 5.813 1.00 0.00 C ATOM 864 CD1 ILE A 58 12.727 -4.453 3.149 1.00 0.00 C ATOM 0 H ILE A 58 11.946 -3.396 7.028 1.00 0.00 H new ATOM 0 HA ILE A 58 14.888 -3.410 7.165 1.00 0.00 H new ATOM 0 HB ILE A 58 14.823 -3.966 4.769 1.00 0.00 H new ATOM 0 HG12 ILE A 58 11.803 -4.092 5.038 1.00 0.00 H new ATOM 0 HG13 ILE A 58 12.649 -2.708 4.374 1.00 0.00 H new ATOM 0 HG21 ILE A 58 13.847 -6.222 4.937 1.00 0.00 H new ATOM 0 HG22 ILE A 58 14.786 -5.803 6.389 1.00 0.00 H new ATOM 0 HG23 ILE A 58 13.008 -5.744 6.432 1.00 0.00 H new ATOM 0 HD11 ILE A 58 11.832 -4.173 2.593 1.00 0.00 H new ATOM 0 HD12 ILE A 58 13.611 -4.130 2.600 1.00 0.00 H new ATOM 0 HD13 ILE A 58 12.753 -5.536 3.274 1.00 0.00 H new ATOM 876 N VAL A 59 15.234 -1.266 5.800 1.00 0.00 N ATOM 877 CA VAL A 59 15.416 0.101 5.327 1.00 0.00 C ATOM 878 C VAL A 59 15.037 0.228 3.856 1.00 0.00 C ATOM 879 O VAL A 59 15.875 0.055 2.970 1.00 0.00 O ATOM 880 CB VAL A 59 16.871 0.571 5.513 1.00 0.00 C ATOM 881 CG1 VAL A 59 17.030 2.011 5.050 1.00 0.00 C ATOM 882 CG2 VAL A 59 17.297 0.419 6.966 1.00 0.00 C ATOM 0 H VAL A 59 16.096 -1.808 5.863 1.00 0.00 H new ATOM 0 HA VAL A 59 14.759 0.733 5.925 1.00 0.00 H new ATOM 0 HB VAL A 59 17.519 -0.056 4.900 1.00 0.00 H new ATOM 0 HG11 VAL A 59 18.064 2.326 5.189 1.00 0.00 H new ATOM 0 HG12 VAL A 59 16.767 2.085 3.995 1.00 0.00 H new ATOM 0 HG13 VAL A 59 16.373 2.656 5.634 1.00 0.00 H new ATOM 0 HG21 VAL A 59 18.327 0.755 7.080 1.00 0.00 H new ATOM 0 HG22 VAL A 59 16.646 1.021 7.601 1.00 0.00 H new ATOM 0 HG23 VAL A 59 17.223 -0.628 7.259 1.00 0.00 H new ATOM 892 N VAL A 60 13.768 0.532 3.601 1.00 0.00 N ATOM 893 CA VAL A 60 13.277 0.684 2.237 1.00 0.00 C ATOM 894 C VAL A 60 13.843 1.941 1.586 1.00 0.00 C ATOM 895 O VAL A 60 14.248 1.922 0.423 1.00 0.00 O ATOM 896 CB VAL A 60 11.739 0.747 2.197 1.00 0.00 C ATOM 897 CG1 VAL A 60 11.250 0.981 0.776 1.00 0.00 C ATOM 898 CG2 VAL A 60 11.138 -0.527 2.773 1.00 0.00 C ATOM 0 H VAL A 60 13.061 0.678 4.322 1.00 0.00 H new ATOM 0 HA VAL A 60 13.612 -0.192 1.681 1.00 0.00 H new ATOM 0 HB VAL A 60 11.412 1.586 2.811 1.00 0.00 H new ATOM 0 HG11 VAL A 60 10.161 1.022 0.768 1.00 0.00 H new ATOM 0 HG12 VAL A 60 11.652 1.923 0.404 1.00 0.00 H new ATOM 0 HG13 VAL A 60 11.587 0.165 0.136 1.00 0.00 H new ATOM 0 HG21 VAL A 60 10.050 -0.465 2.737 1.00 0.00 H new ATOM 0 HG22 VAL A 60 11.472 -1.384 2.188 1.00 0.00 H new ATOM 0 HG23 VAL A 60 11.460 -0.646 3.807 1.00 0.00 H new