USER MOD reduce.3.24.130724 H: found=0, std=0, add=224, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 225 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 Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 115:sc= 0.152 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 91:sc= 0.161 USER MOD Single : A 32 HIS : no HD1:sc= -0.371 X(o=-0.37,f=-0.075) USER MOD Single : A 33 LYS NZ :NH3+ -152:sc= -0.0931 (180deg=-1.65) USER MOD Single : A 35 ASN : amide:sc= -1.57 K(o=-1.6,f=-2.1!) USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 ASN : amide:sc= 0.0863 K(o=0.086,f=-7!) USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 LYS NZ :NH3+ -132:sc= 0.385 (180deg=-1.81!) USER MOD Single : A 47 GLN : amide:sc= -0.722 K(o=-0.72,f=-1.8) USER MOD ----------------------------------------------------------------- ATOM 39 N CYS A 4 31.154 25.761 31.382 1.00 0.00 N ATOM 40 CA CYS A 4 30.887 24.343 31.163 1.00 0.00 C ATOM 41 C CYS A 4 30.819 23.912 29.685 1.00 0.00 C ATOM 42 O CYS A 4 30.000 24.423 28.927 1.00 0.00 O ATOM 43 CB CYS A 4 29.592 23.979 31.860 1.00 0.00 C ATOM 44 SG CYS A 4 29.229 22.199 31.687 1.00 0.00 S ATOM 0 HA CYS A 4 31.739 23.805 31.578 1.00 0.00 H new ATOM 0 HB2 CYS A 4 29.659 24.238 32.917 1.00 0.00 H new ATOM 0 HB3 CYS A 4 28.773 24.563 31.440 1.00 0.00 H new ATOM 49 N ARG A 5 31.669 22.956 29.286 1.00 0.00 N ATOM 50 CA ARG A 5 31.808 22.434 27.925 1.00 0.00 C ATOM 51 C ARG A 5 30.651 21.533 27.495 1.00 0.00 C ATOM 52 O ARG A 5 29.612 21.411 28.134 1.00 0.00 O ATOM 53 CB ARG A 5 33.162 21.704 27.771 1.00 0.00 C ATOM 54 CG ARG A 5 34.249 22.670 27.364 1.00 0.00 C ATOM 55 CD ARG A 5 35.602 21.987 27.248 1.00 0.00 C ATOM 56 NE ARG A 5 36.154 21.542 28.514 1.00 0.00 N ATOM 57 CZ ARG A 5 37.420 21.284 28.732 1.00 0.00 C ATOM 58 NH1 ARG A 5 38.365 21.470 27.848 1.00 0.00 N ATOM 59 NH2 ARG A 5 37.685 20.806 29.901 1.00 0.00 N ATOM 0 H ARG A 5 32.310 22.505 29.939 1.00 0.00 H new ATOM 0 HA ARG A 5 31.779 23.294 27.256 1.00 0.00 H new ATOM 0 HB2 ARG A 5 33.430 21.223 28.712 1.00 0.00 H new ATOM 0 HB3 ARG A 5 33.072 20.915 27.024 1.00 0.00 H new ATOM 0 HG2 ARG A 5 33.990 23.126 26.409 1.00 0.00 H new ATOM 0 HG3 ARG A 5 34.311 23.476 28.096 1.00 0.00 H new ATOM 0 HD2 ARG A 5 35.507 21.128 26.584 1.00 0.00 H new ATOM 0 HD3 ARG A 5 36.305 22.676 26.780 1.00 0.00 H new ATOM 0 HE ARG A 5 35.507 21.421 29.293 1.00 0.00 H new ATOM 0 HH11 ARG A 5 38.134 21.837 26.925 1.00 0.00 H new ATOM 0 HH12 ARG A 5 39.333 21.249 28.082 1.00 0.00 H new ATOM 0 HH21 ARG A 5 36.933 20.657 30.573 1.00 0.00 H new ATOM 0 HH22 ARG A 5 38.647 20.578 30.153 1.00 0.00 H new ATOM 73 N CYS A 6 30.881 20.940 26.338 1.00 0.00 N ATOM 74 CA CYS A 6 30.016 20.024 25.619 1.00 0.00 C ATOM 75 C CYS A 6 30.769 19.011 24.736 1.00 0.00 C ATOM 76 O CYS A 6 31.991 19.039 24.685 1.00 0.00 O ATOM 77 CB CYS A 6 29.085 20.907 24.811 1.00 0.00 C ATOM 78 SG CYS A 6 29.728 22.129 23.644 1.00 0.00 S ATOM 0 H CYS A 6 31.753 21.101 25.834 1.00 0.00 H new ATOM 0 HA CYS A 6 29.476 19.386 26.319 1.00 0.00 H new ATOM 0 HB2 CYS A 6 28.428 20.245 24.248 1.00 0.00 H new ATOM 0 HB3 CYS A 6 28.460 21.446 25.523 1.00 0.00 H new ATOM 218 N LEU A 18 36.054 26.125 27.829 1.00 0.00 N ATOM 219 CA LEU A 18 34.745 26.355 28.431 1.00 0.00 C ATOM 220 C LEU A 18 33.975 27.541 27.828 1.00 0.00 C ATOM 221 O LEU A 18 33.537 28.439 28.542 1.00 0.00 O ATOM 222 CB LEU A 18 34.833 26.358 29.959 1.00 0.00 C ATOM 223 CG LEU A 18 35.361 25.015 30.458 1.00 0.00 C ATOM 224 CD1 LEU A 18 35.811 25.214 31.870 1.00 0.00 C ATOM 225 CD2 LEU A 18 34.252 23.979 30.428 1.00 0.00 C ATOM 0 HA LEU A 18 34.118 25.504 28.164 1.00 0.00 H new ATOM 0 HB2 LEU A 18 35.490 27.162 30.291 1.00 0.00 H new ATOM 0 HB3 LEU A 18 33.850 26.552 30.387 1.00 0.00 H new ATOM 0 HG LEU A 18 36.179 24.667 29.827 1.00 0.00 H new ATOM 0 HD11 LEU A 18 36.197 24.274 32.265 1.00 0.00 H new ATOM 0 HD12 LEU A 18 36.597 25.969 31.899 1.00 0.00 H new ATOM 0 HD13 LEU A 18 34.968 25.544 32.477 1.00 0.00 H new ATOM 0 HD21 LEU A 18 34.637 23.024 30.785 1.00 0.00 H new ATOM 0 HD22 LEU A 18 33.433 24.304 31.070 1.00 0.00 H new ATOM 0 HD23 LEU A 18 33.889 23.865 29.407 1.00 0.00 H new ATOM 237 N SER A 19 33.835 27.534 26.500 1.00 0.00 N ATOM 238 CA SER A 19 33.081 28.526 25.731 1.00 0.00 C ATOM 239 C SER A 19 31.582 28.331 26.025 1.00 0.00 C ATOM 240 O SER A 19 30.780 29.260 25.919 1.00 0.00 O ATOM 241 CB SER A 19 33.361 28.387 24.231 1.00 0.00 C ATOM 242 OG SER A 19 34.680 28.816 23.938 1.00 0.00 O ATOM 0 H SER A 19 34.257 26.815 25.912 1.00 0.00 H new ATOM 0 HA SER A 19 33.390 29.529 26.026 1.00 0.00 H new ATOM 0 HB2 SER A 19 33.232 27.349 23.924 1.00 0.00 H new ATOM 0 HB3 SER A 19 32.643 28.979 23.663 1.00 0.00 H new ATOM 0 HG SER A 19 34.849 28.721 22.977 1.00 0.00 H new ATOM 248 N GLY A 20 31.204 27.102 26.407 1.00 0.00 N ATOM 249 CA GLY A 20 29.850 26.729 26.789 1.00 0.00 C ATOM 250 C GLY A 20 29.612 27.233 28.220 1.00 0.00 C ATOM 251 O GLY A 20 30.528 27.667 28.927 1.00 0.00 O ATOM 0 H GLY A 20 31.859 26.322 26.457 1.00 0.00 H new ATOM 0 HA2 GLY A 20 29.125 27.168 26.104 1.00 0.00 H new ATOM 0 HA3 GLY A 20 29.723 25.648 26.738 1.00 0.00 H new ATOM 255 N THR A 21 28.380 27.172 28.710 1.00 0.00 N ATOM 256 CA THR A 21 28.048 27.674 30.037 1.00 0.00 C ATOM 257 C THR A 21 26.917 26.896 30.675 1.00 0.00 C ATOM 258 O THR A 21 25.995 26.458 29.983 1.00 0.00 O ATOM 259 CB THR A 21 27.589 29.136 29.881 1.00 0.00 C ATOM 260 OG1 THR A 21 28.604 29.902 29.264 1.00 0.00 O ATOM 261 CG2 THR A 21 27.259 29.904 31.145 1.00 0.00 C ATOM 0 H THR A 21 27.588 26.776 28.203 1.00 0.00 H new ATOM 0 HA THR A 21 28.928 27.576 30.673 1.00 0.00 H new ATOM 0 HB THR A 21 26.670 29.021 29.307 1.00 0.00 H new ATOM 0 HG1 THR A 21 28.291 30.216 28.390 1.00 0.00 H new ATOM 0 HG21 THR A 21 26.951 30.917 30.885 1.00 0.00 H new ATOM 0 HG22 THR A 21 26.449 29.403 31.674 1.00 0.00 H new ATOM 0 HG23 THR A 21 28.140 29.946 31.786 1.00 0.00 H new ATOM 269 N VAL A 22 27.004 26.687 31.989 1.00 0.00 N ATOM 270 CA VAL A 22 25.996 26.037 32.767 1.00 0.00 C ATOM 271 C VAL A 22 25.178 27.139 33.419 1.00 0.00 C ATOM 272 O VAL A 22 25.654 28.170 33.906 1.00 0.00 O ATOM 273 CB VAL A 22 26.439 24.943 33.694 1.00 0.00 C ATOM 274 CG1 VAL A 22 27.561 25.261 34.597 1.00 0.00 C ATOM 275 CG2 VAL A 22 25.233 24.437 34.482 1.00 0.00 C ATOM 0 H VAL A 22 27.810 26.981 32.541 1.00 0.00 H new ATOM 0 HA VAL A 22 25.381 25.436 32.097 1.00 0.00 H new ATOM 0 HB VAL A 22 26.849 24.167 33.048 1.00 0.00 H new ATOM 0 HG11 VAL A 22 27.788 24.393 35.216 1.00 0.00 H new ATOM 0 HG12 VAL A 22 28.439 25.526 34.007 1.00 0.00 H new ATOM 0 HG13 VAL A 22 27.287 26.100 35.236 1.00 0.00 H new ATOM 0 HG21 VAL A 22 25.548 23.642 35.158 1.00 0.00 H new ATOM 0 HG22 VAL A 22 24.806 25.257 35.060 1.00 0.00 H new ATOM 0 HG23 VAL A 22 24.483 24.051 33.792 1.00 0.00 H new ATOM 285 N TRP A 23 23.909 26.845 33.308 1.00 0.00 N ATOM 286 CA TRP A 23 22.726 27.539 33.715 1.00 0.00 C ATOM 287 C TRP A 23 22.013 26.508 34.529 1.00 0.00 C ATOM 288 O TRP A 23 21.888 25.342 34.137 1.00 0.00 O ATOM 289 CB TRP A 23 21.898 27.925 32.488 1.00 0.00 C ATOM 290 CG TRP A 23 22.685 28.432 31.333 1.00 0.00 C ATOM 291 CD1 TRP A 23 23.164 27.664 30.329 1.00 0.00 C ATOM 292 CD2 TRP A 23 23.142 29.786 31.079 1.00 0.00 C ATOM 293 NE1 TRP A 23 23.894 28.457 29.471 1.00 0.00 N ATOM 294 CE2 TRP A 23 23.877 29.772 29.869 1.00 0.00 C ATOM 295 CE3 TRP A 23 23.016 31.025 31.738 1.00 0.00 C ATOM 296 CZ2 TRP A 23 24.419 30.932 29.332 1.00 0.00 C ATOM 297 CZ3 TRP A 23 23.497 32.219 31.160 1.00 0.00 C ATOM 298 CH2 TRP A 23 24.185 32.172 29.935 1.00 0.00 C ATOM 0 H TRP A 23 23.649 25.969 32.855 1.00 0.00 H new ATOM 0 HA TRP A 23 22.918 28.464 34.258 1.00 0.00 H new ATOM 0 HB2 TRP A 23 21.327 27.054 32.165 1.00 0.00 H new ATOM 0 HB3 TRP A 23 21.177 28.689 32.780 1.00 0.00 H new ATOM 0 HD1 TRP A 23 23.001 26.602 30.218 1.00 0.00 H new ATOM 0 HE1 TRP A 23 24.384 28.112 28.646 1.00 0.00 H new ATOM 0 HE3 TRP A 23 22.541 31.062 32.707 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 25.027 30.876 28.441 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 23.337 33.165 31.656 1.00 0.00 H new ATOM 0 HH2 TRP A 23 24.529 33.082 29.465 1.00 0.00 H new ATOM 309 N VAL A 24 21.666 26.901 35.733 1.00 0.00 N ATOM 310 CA VAL A 24 21.035 25.959 36.617 1.00 0.00 C ATOM 311 C VAL A 24 19.545 26.147 36.570 1.00 0.00 C ATOM 312 O VAL A 24 19.047 27.198 36.177 1.00 0.00 O ATOM 313 CB VAL A 24 21.654 25.966 37.990 1.00 0.00 C ATOM 314 CG1 VAL A 24 23.188 26.135 37.839 1.00 0.00 C ATOM 315 CG2 VAL A 24 20.879 26.851 38.969 1.00 0.00 C ATOM 0 H VAL A 24 21.806 27.838 36.111 1.00 0.00 H new ATOM 0 HA VAL A 24 21.219 24.941 36.273 1.00 0.00 H new ATOM 0 HB VAL A 24 21.553 25.011 38.506 1.00 0.00 H new ATOM 0 HG11 VAL A 24 23.652 26.142 38.825 1.00 0.00 H new ATOM 0 HG12 VAL A 24 23.590 25.307 37.255 1.00 0.00 H new ATOM 0 HG13 VAL A 24 23.402 27.075 37.330 1.00 0.00 H new ATOM 0 HG21 VAL A 24 21.363 26.824 39.945 1.00 0.00 H new ATOM 0 HG22 VAL A 24 20.864 27.876 38.599 1.00 0.00 H new ATOM 0 HG23 VAL A 24 19.857 26.484 39.061 1.00 0.00 H new ATOM 325 N GLY A 25 18.838 25.113 36.987 1.00 0.00 N ATOM 326 CA GLY A 25 17.389 25.178 36.932 1.00 0.00 C ATOM 327 C GLY A 25 16.835 24.953 35.494 1.00 0.00 C ATOM 328 O GLY A 25 15.940 24.124 35.318 1.00 0.00 O ATOM 0 H GLY A 25 19.226 24.245 37.356 1.00 0.00 H new ATOM 0 HA2 GLY A 25 16.969 24.427 37.601 1.00 0.00 H new ATOM 0 HA3 GLY A 25 17.058 26.150 37.297 1.00 0.00 H new ATOM 332 N SER A 26 17.369 25.661 34.484 1.00 0.00 N ATOM 333 CA SER A 26 17.077 25.609 33.034 1.00 0.00 C ATOM 334 C SER A 26 18.123 26.418 32.217 1.00 0.00 C ATOM 335 O SER A 26 18.928 27.139 32.808 1.00 0.00 O ATOM 336 CB SER A 26 15.671 26.170 32.756 1.00 0.00 C ATOM 337 OG SER A 26 15.273 25.943 31.420 1.00 0.00 O ATOM 0 H SER A 26 18.090 26.356 34.679 1.00 0.00 H new ATOM 0 HA SER A 26 17.126 24.565 32.724 1.00 0.00 H new ATOM 0 HB2 SER A 26 14.954 25.706 33.433 1.00 0.00 H new ATOM 0 HB3 SER A 26 15.659 27.240 32.963 1.00 0.00 H new ATOM 0 HG SER A 26 14.375 26.310 31.279 1.00 0.00 H new ATOM 343 N CYS A 27 18.140 26.295 30.879 1.00 0.00 N ATOM 344 CA CYS A 27 19.014 27.010 29.921 1.00 0.00 C ATOM 345 C CYS A 27 18.596 28.469 29.676 1.00 0.00 C ATOM 346 O CYS A 27 17.497 28.917 30.000 1.00 0.00 O ATOM 347 CB CYS A 27 18.995 26.233 28.589 1.00 0.00 C ATOM 348 SG CYS A 27 20.321 26.526 27.380 1.00 0.00 S ATOM 0 H CYS A 27 17.505 25.654 30.403 1.00 0.00 H new ATOM 0 HA CYS A 27 20.015 27.053 30.351 1.00 0.00 H new ATOM 0 HB2 CYS A 27 18.997 25.170 28.828 1.00 0.00 H new ATOM 0 HB3 CYS A 27 18.047 26.448 28.096 1.00 0.00 H new ATOM 353 N ALA A 28 19.513 29.215 29.062 1.00 0.00 N ATOM 354 CA ALA A 28 19.366 30.615 28.693 1.00 0.00 C ATOM 355 C ALA A 28 18.548 30.803 27.395 1.00 0.00 C ATOM 356 O ALA A 28 18.739 30.071 26.423 1.00 0.00 O ATOM 357 CB ALA A 28 20.790 31.164 28.592 1.00 0.00 C ATOM 0 H ALA A 28 20.423 28.837 28.797 1.00 0.00 H new ATOM 0 HA ALA A 28 18.791 31.165 29.438 1.00 0.00 H new ATOM 0 HB1 ALA A 28 20.755 32.218 28.316 1.00 0.00 H new ATOM 0 HB2 ALA A 28 21.290 31.057 29.554 1.00 0.00 H new ATOM 0 HB3 ALA A 28 21.341 30.609 27.833 1.00 0.00 H new ATOM 363 N SER A 29 17.733 31.864 27.368 1.00 0.00 N ATOM 364 CA SER A 29 16.753 32.400 26.396 1.00 0.00 C ATOM 365 C SER A 29 16.965 32.297 24.874 1.00 0.00 C ATOM 366 O SER A 29 16.061 32.661 24.119 1.00 0.00 O ATOM 367 CB SER A 29 16.539 33.891 26.704 1.00 0.00 C ATOM 368 OG SER A 29 16.662 34.194 28.084 1.00 0.00 O ATOM 0 H SER A 29 17.748 32.483 28.179 1.00 0.00 H new ATOM 0 HA SER A 29 15.920 31.717 26.562 1.00 0.00 H new ATOM 0 HB2 SER A 29 17.264 34.480 26.142 1.00 0.00 H new ATOM 0 HB3 SER A 29 15.549 34.189 26.359 1.00 0.00 H new ATOM 0 HG SER A 29 17.591 34.431 28.285 1.00 0.00 H new ATOM 374 N GLY A 30 18.136 31.863 24.415 1.00 0.00 N ATOM 375 CA GLY A 30 18.513 31.727 23.001 1.00 0.00 C ATOM 376 C GLY A 30 19.645 30.733 22.731 1.00 0.00 C ATOM 377 O GLY A 30 20.248 30.753 21.658 1.00 0.00 O ATOM 0 H GLY A 30 18.887 31.582 25.045 1.00 0.00 H new ATOM 0 HA2 GLY A 30 17.635 31.419 22.433 1.00 0.00 H new ATOM 0 HA3 GLY A 30 18.810 32.705 22.623 1.00 0.00 H new ATOM 381 N TRP A 31 20.028 29.955 23.743 1.00 0.00 N ATOM 382 CA TRP A 31 21.056 28.911 23.661 1.00 0.00 C ATOM 383 C TRP A 31 20.417 27.529 23.437 1.00 0.00 C ATOM 384 O TRP A 31 19.202 27.400 23.383 1.00 0.00 O ATOM 385 CB TRP A 31 21.883 28.891 24.949 1.00 0.00 C ATOM 386 CG TRP A 31 22.651 30.112 25.385 1.00 0.00 C ATOM 387 CD1 TRP A 31 22.236 31.401 25.406 1.00 0.00 C ATOM 388 CD2 TRP A 31 24.029 30.158 25.857 1.00 0.00 C ATOM 389 NE1 TRP A 31 23.270 32.224 25.805 1.00 0.00 N ATOM 390 CE2 TRP A 31 24.423 31.510 26.010 1.00 0.00 C ATOM 391 CE3 TRP A 31 24.997 29.183 26.140 1.00 0.00 C ATOM 392 CZ2 TRP A 31 25.737 31.873 26.324 1.00 0.00 C ATOM 393 CZ3 TRP A 31 26.300 29.527 26.537 1.00 0.00 C ATOM 394 CH2 TRP A 31 26.689 30.872 26.598 1.00 0.00 C ATOM 0 H TRP A 31 19.619 30.035 24.674 1.00 0.00 H new ATOM 0 HA TRP A 31 21.704 29.136 22.814 1.00 0.00 H new ATOM 0 HB2 TRP A 31 21.206 28.630 25.762 1.00 0.00 H new ATOM 0 HB3 TRP A 31 22.600 28.076 24.858 1.00 0.00 H new ATOM 0 HD1 TRP A 31 21.242 31.736 25.148 1.00 0.00 H new ATOM 0 HE1 TRP A 31 23.187 33.233 25.931 1.00 0.00 H new ATOM 0 HE3 TRP A 31 24.733 28.140 26.050 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 26.020 32.915 26.356 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 27.005 28.751 26.796 1.00 0.00 H new ATOM 0 HH2 TRP A 31 27.705 31.137 26.852 1.00 0.00 H new ATOM 405 N HIS A 32 21.232 26.475 23.298 1.00 0.00 N ATOM 406 CA HIS A 32 20.738 25.096 23.110 1.00 0.00 C ATOM 407 C HIS A 32 21.754 24.078 23.637 1.00 0.00 C ATOM 408 O HIS A 32 22.923 24.428 23.868 1.00 0.00 O ATOM 409 CB HIS A 32 20.485 24.729 21.627 1.00 0.00 C ATOM 410 CG HIS A 32 19.688 25.688 20.791 1.00 0.00 C ATOM 411 ND1 HIS A 32 18.438 25.459 20.265 1.00 0.00 N ATOM 412 CD2 HIS A 32 20.150 26.863 20.273 1.00 0.00 C ATOM 413 CE1 HIS A 32 18.140 26.492 19.461 1.00 0.00 C ATOM 414 NE2 HIS A 32 19.154 27.371 19.436 1.00 0.00 N ATOM 0 H HIS A 32 22.249 26.549 23.312 1.00 0.00 H new ATOM 0 HA HIS A 32 19.797 25.060 23.659 1.00 0.00 H new ATOM 0 HB2 HIS A 32 21.454 24.592 21.147 1.00 0.00 H new ATOM 0 HB3 HIS A 32 19.978 23.764 21.603 1.00 0.00 H new ATOM 0 HD2 HIS A 32 21.109 27.317 20.473 1.00 0.00 H new ATOM 0 HE1 HIS A 32 17.216 26.600 18.912 1.00 0.00 H new ATOM 0 HE2 HIS A 32 19.190 28.243 18.907 1.00 0.00 H new ATOM 422 N LYS A 33 21.317 22.820 23.757 1.00 0.00 N ATOM 423 CA LYS A 33 22.110 21.659 24.181 1.00 0.00 C ATOM 424 C LYS A 33 23.220 21.354 23.197 1.00 0.00 C ATOM 425 O LYS A 33 22.976 21.005 22.048 1.00 0.00 O ATOM 426 CB LYS A 33 21.259 20.383 24.345 1.00 0.00 C ATOM 427 CG LYS A 33 21.192 20.066 25.832 1.00 0.00 C ATOM 428 CD LYS A 33 20.267 21.105 26.445 1.00 0.00 C ATOM 429 CE LYS A 33 20.376 20.848 27.919 1.00 0.00 C ATOM 430 NZ LYS A 33 21.324 21.790 28.538 1.00 0.00 N ATOM 0 H LYS A 33 20.350 22.570 23.550 1.00 0.00 H new ATOM 0 HA LYS A 33 22.527 21.936 25.149 1.00 0.00 H new ATOM 0 HB2 LYS A 33 20.259 20.535 23.940 1.00 0.00 H new ATOM 0 HB3 LYS A 33 21.703 19.553 23.796 1.00 0.00 H new ATOM 0 HG2 LYS A 33 20.811 19.059 25.999 1.00 0.00 H new ATOM 0 HG3 LYS A 33 22.182 20.111 26.285 1.00 0.00 H new ATOM 0 HD2 LYS A 33 20.578 22.118 26.191 1.00 0.00 H new ATOM 0 HD3 LYS A 33 19.242 20.988 26.092 1.00 0.00 H new ATOM 0 HE2 LYS A 33 19.396 20.950 28.385 1.00 0.00 H new ATOM 0 HE3 LYS A 33 20.706 19.824 28.092 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 21.751 21.351 29.379 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 22.071 22.029 27.855 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 20.820 22.656 28.817 1.00 0.00 H new ATOM 444 N CYS A 34 24.443 21.539 23.665 1.00 0.00 N ATOM 445 CA CYS A 34 25.621 21.223 22.871 1.00 0.00 C ATOM 446 C CYS A 34 26.004 19.731 23.090 1.00 0.00 C ATOM 447 O CYS A 34 26.999 19.253 22.553 1.00 0.00 O ATOM 448 CB CYS A 34 26.725 22.195 23.295 1.00 0.00 C ATOM 449 SG CYS A 34 28.233 22.121 22.271 1.00 0.00 S ATOM 0 H CYS A 34 24.647 21.908 24.594 1.00 0.00 H new ATOM 0 HA CYS A 34 25.446 21.342 21.802 1.00 0.00 H new ATOM 0 HB2 CYS A 34 26.329 23.210 23.264 1.00 0.00 H new ATOM 0 HB3 CYS A 34 26.994 21.990 24.331 1.00 0.00 H new ATOM 454 N ASN A 35 25.226 18.989 23.895 1.00 0.00 N ATOM 455 CA ASN A 35 25.455 17.588 24.246 1.00 0.00 C ATOM 456 C ASN A 35 24.152 16.930 24.726 1.00 0.00 C ATOM 457 O ASN A 35 23.178 17.632 24.992 1.00 0.00 O ATOM 458 CB ASN A 35 26.558 17.499 25.321 1.00 0.00 C ATOM 459 CG ASN A 35 26.271 18.328 26.559 1.00 0.00 C ATOM 460 OD1 ASN A 35 25.920 19.500 26.523 1.00 0.00 O ATOM 461 ND2 ASN A 35 26.412 17.727 27.703 1.00 0.00 N ATOM 0 H ASN A 35 24.388 19.369 24.334 1.00 0.00 H new ATOM 0 HA ASN A 35 25.788 17.045 23.361 1.00 0.00 H new ATOM 0 HB2 ASN A 35 26.685 16.457 25.614 1.00 0.00 H new ATOM 0 HB3 ASN A 35 27.503 17.825 24.887 1.00 0.00 H new ATOM 0 HD21 ASN A 35 26.230 18.232 28.570 1.00 0.00 H new ATOM 0 HD22 ASN A 35 26.704 16.750 27.733 1.00 0.00 H new ATOM 468 N ASP A 36 24.138 15.596 24.833 1.00 0.00 N ATOM 469 CA ASP A 36 22.951 14.816 25.229 1.00 0.00 C ATOM 470 C ASP A 36 22.538 15.026 26.683 1.00 0.00 C ATOM 471 O ASP A 36 21.362 15.151 27.002 1.00 0.00 O ATOM 472 CB ASP A 36 23.221 13.329 24.951 1.00 0.00 C ATOM 473 CG ASP A 36 21.948 12.472 24.861 1.00 0.00 C ATOM 474 OD1 ASP A 36 21.452 12.003 25.910 1.00 0.00 O ATOM 475 OD2 ASP A 36 21.512 12.200 23.711 1.00 0.00 O ATOM 0 H ASP A 36 24.957 15.018 24.646 1.00 0.00 H new ATOM 0 HA ASP A 36 22.111 15.172 24.633 1.00 0.00 H new ATOM 0 HB2 ASP A 36 23.775 13.239 24.017 1.00 0.00 H new ATOM 0 HB3 ASP A 36 23.860 12.932 25.740 1.00 0.00 H new ATOM 480 N GLU A 37 23.537 15.053 27.554 1.00 0.00 N ATOM 481 CA GLU A 37 23.453 15.290 28.990 1.00 0.00 C ATOM 482 C GLU A 37 23.561 16.790 29.324 1.00 0.00 C ATOM 483 O GLU A 37 23.783 17.633 28.452 1.00 0.00 O ATOM 484 CB GLU A 37 24.546 14.484 29.696 1.00 0.00 C ATOM 485 CG GLU A 37 25.931 14.966 29.260 1.00 0.00 C ATOM 486 CD GLU A 37 27.113 14.101 29.721 1.00 0.00 C ATOM 487 OE1 GLU A 37 26.908 13.112 30.462 1.00 0.00 O ATOM 488 OE2 GLU A 37 28.245 14.443 29.316 1.00 0.00 O ATOM 0 H GLU A 37 24.499 14.898 27.254 1.00 0.00 H new ATOM 0 HA GLU A 37 22.477 14.960 29.346 1.00 0.00 H new ATOM 0 HB2 GLU A 37 24.442 14.587 30.776 1.00 0.00 H new ATOM 0 HB3 GLU A 37 24.433 13.425 29.464 1.00 0.00 H new ATOM 0 HG2 GLU A 37 25.949 15.023 28.172 1.00 0.00 H new ATOM 0 HG3 GLU A 37 26.078 15.979 29.635 1.00 0.00 H new ATOM 495 N TYR A 38 23.454 17.166 30.601 1.00 0.00 N ATOM 496 CA TYR A 38 23.492 18.559 31.018 1.00 0.00 C ATOM 497 C TYR A 38 24.325 18.733 32.278 1.00 0.00 C ATOM 498 O TYR A 38 25.362 19.383 32.223 1.00 0.00 O ATOM 499 CB TYR A 38 22.099 19.085 31.242 1.00 0.00 C ATOM 500 CG TYR A 38 20.974 18.190 30.870 1.00 0.00 C ATOM 501 CD1 TYR A 38 20.764 17.893 29.521 1.00 0.00 C ATOM 502 CD2 TYR A 38 20.281 17.536 31.893 1.00 0.00 C ATOM 503 CE1 TYR A 38 19.861 16.882 29.184 1.00 0.00 C ATOM 504 CE2 TYR A 38 19.388 16.505 31.557 1.00 0.00 C ATOM 505 CZ TYR A 38 19.163 16.179 30.194 1.00 0.00 C ATOM 506 OH TYR A 38 18.321 15.168 29.849 1.00 0.00 O ATOM 0 H TYR A 38 23.339 16.508 31.372 1.00 0.00 H new ATOM 0 HA TYR A 38 23.960 19.132 30.217 1.00 0.00 H new ATOM 0 HB2 TYR A 38 21.997 19.337 32.298 1.00 0.00 H new ATOM 0 HB3 TYR A 38 21.993 20.014 30.681 1.00 0.00 H new ATOM 0 HD1 TYR A 38 21.291 18.436 28.751 1.00 0.00 H new ATOM 0 HD2 TYR A 38 20.430 17.819 32.925 1.00 0.00 H new ATOM 0 HE1 TYR A 38 19.695 16.635 28.146 1.00 0.00 H new ATOM 0 HE2 TYR A 38 18.873 15.961 32.335 1.00 0.00 H new ATOM 0 HH TYR A 38 17.920 14.786 30.657 1.00 0.00 H new ATOM 516 N ASN A 39 23.819 18.209 33.405 1.00 0.00 N ATOM 517 CA ASN A 39 24.408 18.298 34.728 1.00 0.00 C ATOM 518 C ASN A 39 23.596 17.638 35.849 1.00 0.00 C ATOM 519 O ASN A 39 22.428 17.303 35.700 1.00 0.00 O ATOM 520 CB ASN A 39 24.718 19.757 35.111 1.00 0.00 C ATOM 521 CG ASN A 39 26.137 19.904 35.621 1.00 0.00 C ATOM 522 OD1 ASN A 39 26.544 19.262 36.569 1.00 0.00 O ATOM 523 ND2 ASN A 39 26.916 20.754 35.013 1.00 0.00 N ATOM 0 H ASN A 39 22.943 17.687 33.406 1.00 0.00 H new ATOM 0 HA ASN A 39 25.331 17.725 34.643 1.00 0.00 H new ATOM 0 HB2 ASN A 39 24.573 20.401 34.244 1.00 0.00 H new ATOM 0 HB3 ASN A 39 24.018 20.091 35.877 1.00 0.00 H new ATOM 0 HD21 ASN A 39 27.876 20.885 35.332 1.00 0.00 H new ATOM 0 HD22 ASN A 39 26.566 21.289 34.218 1.00 0.00 H new ATOM 530 N ILE A 40 24.250 17.565 37.007 1.00 0.00 N ATOM 531 CA ILE A 40 23.847 17.080 38.320 1.00 0.00 C ATOM 532 C ILE A 40 22.456 17.528 38.783 1.00 0.00 C ATOM 533 O ILE A 40 21.627 16.789 39.315 1.00 0.00 O ATOM 534 CB ILE A 40 24.937 17.611 39.285 1.00 0.00 C ATOM 535 CG1 ILE A 40 24.798 17.167 40.736 1.00 0.00 C ATOM 536 CG2 ILE A 40 24.946 19.137 39.349 1.00 0.00 C ATOM 537 CD1 ILE A 40 24.721 15.647 40.780 1.00 0.00 C ATOM 0 H ILE A 40 25.215 17.894 37.046 1.00 0.00 H new ATOM 0 HA ILE A 40 23.765 15.993 38.294 1.00 0.00 H new ATOM 0 HB ILE A 40 25.847 17.190 38.857 1.00 0.00 H new ATOM 0 HG12 ILE A 40 25.648 17.519 41.321 1.00 0.00 H new ATOM 0 HG13 ILE A 40 23.903 17.603 41.180 1.00 0.00 H new ATOM 0 HG21 ILE A 40 25.725 19.468 40.036 1.00 0.00 H new ATOM 0 HG22 ILE A 40 25.143 19.542 38.356 1.00 0.00 H new ATOM 0 HG23 ILE A 40 23.977 19.492 39.700 1.00 0.00 H new ATOM 0 HD11 ILE A 40 24.621 15.318 41.814 1.00 0.00 H new ATOM 0 HD12 ILE A 40 23.857 15.310 40.207 1.00 0.00 H new ATOM 0 HD13 ILE A 40 25.629 15.224 40.350 1.00 0.00 H new ATOM 549 N ALA A 41 22.254 18.811 38.540 1.00 0.00 N ATOM 550 CA ALA A 41 21.127 19.646 38.859 1.00 0.00 C ATOM 551 C ALA A 41 20.742 20.558 37.691 1.00 0.00 C ATOM 552 O ALA A 41 19.578 20.721 37.329 1.00 0.00 O ATOM 553 CB ALA A 41 21.594 20.521 40.035 1.00 0.00 C ATOM 0 H ALA A 41 22.970 19.351 38.054 1.00 0.00 H new ATOM 0 HA ALA A 41 20.254 19.036 39.089 1.00 0.00 H new ATOM 0 HB1 ALA A 41 20.786 21.187 40.336 1.00 0.00 H new ATOM 0 HB2 ALA A 41 21.871 19.884 40.875 1.00 0.00 H new ATOM 0 HB3 ALA A 41 22.457 21.112 39.728 1.00 0.00 H new ATOM 559 N TYR A 42 21.796 21.187 37.177 1.00 0.00 N ATOM 560 CA TYR A 42 21.920 22.167 36.119 1.00 0.00 C ATOM 561 C TYR A 42 21.818 21.643 34.688 1.00 0.00 C ATOM 562 O TYR A 42 21.467 20.500 34.418 1.00 0.00 O ATOM 563 CB TYR A 42 23.306 22.778 36.254 1.00 0.00 C ATOM 564 CG TYR A 42 23.996 22.927 37.559 1.00 0.00 C ATOM 565 CD1 TYR A 42 23.263 23.146 38.711 1.00 0.00 C ATOM 566 CD2 TYR A 42 25.386 23.066 37.549 1.00 0.00 C ATOM 567 CE1 TYR A 42 23.914 23.535 39.868 1.00 0.00 C ATOM 568 CE2 TYR A 42 26.060 23.380 38.731 1.00 0.00 C ATOM 569 CZ TYR A 42 25.327 23.632 39.912 1.00 0.00 C ATOM 570 OH TYR A 42 25.965 24.038 41.041 1.00 0.00 O ATOM 0 H TYR A 42 22.719 20.982 37.559 1.00 0.00 H new ATOM 0 HA TYR A 42 21.081 22.851 36.249 1.00 0.00 H new ATOM 0 HB2 TYR A 42 23.968 22.189 35.619 1.00 0.00 H new ATOM 0 HB3 TYR A 42 23.249 23.775 35.818 1.00 0.00 H new ATOM 0 HD1 TYR A 42 22.191 23.014 38.707 1.00 0.00 H new ATOM 0 HD2 TYR A 42 25.937 22.931 36.630 1.00 0.00 H new ATOM 0 HE1 TYR A 42 23.337 23.768 40.751 1.00 0.00 H new ATOM 0 HE2 TYR A 42 27.139 23.430 38.742 1.00 0.00 H new ATOM 0 HH TYR A 42 26.933 24.043 40.886 1.00 0.00 H new ATOM 580 N GLU A 43 22.245 22.519 33.778 1.00 0.00 N ATOM 581 CA GLU A 43 22.316 22.265 32.360 1.00 0.00 C ATOM 582 C GLU A 43 23.389 23.082 31.644 1.00 0.00 C ATOM 583 O GLU A 43 23.409 24.309 31.669 1.00 0.00 O ATOM 584 CB GLU A 43 21.013 22.642 31.668 1.00 0.00 C ATOM 585 CG GLU A 43 19.822 21.699 31.416 1.00 0.00 C ATOM 586 CD GLU A 43 18.744 22.497 30.670 1.00 0.00 C ATOM 587 OE1 GLU A 43 19.088 22.921 29.541 1.00 0.00 O ATOM 588 OE2 GLU A 43 17.623 22.689 31.189 1.00 0.00 O ATOM 0 H GLU A 43 22.560 23.456 34.029 1.00 0.00 H new ATOM 0 HA GLU A 43 22.541 21.200 32.294 1.00 0.00 H new ATOM 0 HB2 GLU A 43 20.610 23.482 32.234 1.00 0.00 H new ATOM 0 HB3 GLU A 43 21.299 23.025 30.688 1.00 0.00 H new ATOM 0 HG2 GLU A 43 20.135 20.837 30.828 1.00 0.00 H new ATOM 0 HG3 GLU A 43 19.431 21.317 32.359 1.00 0.00 H new ATOM 595 N CYS A 44 24.223 22.374 30.906 1.00 0.00 N ATOM 596 CA CYS A 44 25.278 22.965 30.095 1.00 0.00 C ATOM 597 C CYS A 44 24.702 23.209 28.687 1.00 0.00 C ATOM 598 O CYS A 44 24.052 22.345 28.094 1.00 0.00 O ATOM 599 CB CYS A 44 26.530 22.077 30.149 1.00 0.00 C ATOM 600 SG CYS A 44 27.213 21.946 31.831 1.00 0.00 S ATOM 0 H CYS A 44 24.188 21.356 30.850 1.00 0.00 H new ATOM 0 HA CYS A 44 25.610 23.932 30.472 1.00 0.00 H new ATOM 0 HB2 CYS A 44 26.282 21.081 29.781 1.00 0.00 H new ATOM 0 HB3 CYS A 44 27.290 22.483 29.481 1.00 0.00 H new ATOM 605 N CYS A 45 24.862 24.428 28.178 1.00 0.00 N ATOM 606 CA CYS A 45 24.448 24.872 26.845 1.00 0.00 C ATOM 607 C CYS A 45 25.588 25.687 26.235 1.00 0.00 C ATOM 608 O CYS A 45 26.592 25.981 26.876 1.00 0.00 O ATOM 609 CB CYS A 45 23.169 25.731 26.880 1.00 0.00 C ATOM 610 SG CYS A 45 21.682 25.021 27.626 1.00 0.00 S ATOM 0 H CYS A 45 25.308 25.174 28.711 1.00 0.00 H new ATOM 0 HA CYS A 45 24.225 23.989 26.246 1.00 0.00 H new ATOM 0 HB2 CYS A 45 23.402 26.653 27.414 1.00 0.00 H new ATOM 0 HB3 CYS A 45 22.927 26.009 25.854 1.00 0.00 H new ATOM 615 N LYS A 46 25.416 26.089 24.979 1.00 0.00 N ATOM 616 CA LYS A 46 26.386 26.924 24.254 1.00 0.00 C ATOM 617 C LYS A 46 25.764 28.027 23.390 1.00 0.00 C ATOM 618 O LYS A 46 24.542 28.038 23.220 1.00 0.00 O ATOM 619 CB LYS A 46 27.430 26.023 23.594 1.00 0.00 C ATOM 620 CG LYS A 46 27.260 25.733 22.126 1.00 0.00 C ATOM 621 CD LYS A 46 25.890 25.167 21.847 1.00 0.00 C ATOM 622 CE LYS A 46 25.046 26.157 21.082 1.00 0.00 C ATOM 623 NZ LYS A 46 23.656 26.103 21.584 1.00 0.00 N ATOM 0 H LYS A 46 24.594 25.846 24.426 1.00 0.00 H new ATOM 0 HA LYS A 46 26.929 27.545 24.967 1.00 0.00 H new ATOM 0 HB2 LYS A 46 28.409 26.480 23.737 1.00 0.00 H new ATOM 0 HB3 LYS A 46 27.441 25.072 24.127 1.00 0.00 H new ATOM 0 HG2 LYS A 46 27.405 26.648 21.551 1.00 0.00 H new ATOM 0 HG3 LYS A 46 28.024 25.027 21.799 1.00 0.00 H new ATOM 0 HD2 LYS A 46 25.983 24.243 21.276 1.00 0.00 H new ATOM 0 HD3 LYS A 46 25.399 24.913 22.786 1.00 0.00 H new ATOM 0 HE2 LYS A 46 25.449 27.163 21.199 1.00 0.00 H new ATOM 0 HE3 LYS A 46 25.070 25.926 20.017 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 22.999 26.040 20.780 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 23.539 25.268 22.193 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 23.451 26.963 22.132 1.00 0.00 H new ATOM 637 N GLN A 47 26.624 28.874 22.844 1.00 0.00 N ATOM 638 CA GLN A 47 26.468 30.013 21.923 1.00 0.00 C ATOM 639 C GLN A 47 27.855 30.396 21.353 1.00 0.00 C ATOM 640 O GLN A 47 28.804 29.633 21.644 1.00 0.00 O ATOM 641 CB GLN A 47 25.764 31.182 22.637 1.00 0.00 C ATOM 642 CG GLN A 47 24.265 31.176 22.379 1.00 0.00 C ATOM 643 CD GLN A 47 23.559 32.474 22.730 1.00 0.00 C ATOM 644 OE1 GLN A 47 24.097 33.438 23.256 1.00 0.00 O ATOM 645 NE2 GLN A 47 22.276 32.549 22.489 1.00 0.00 N ATOM 0 H GLN A 47 27.613 28.765 23.071 1.00 0.00 H new ATOM 0 HA GLN A 47 25.831 29.740 21.081 1.00 0.00 H new ATOM 0 HB2 GLN A 47 25.949 31.118 23.709 1.00 0.00 H new ATOM 0 HB3 GLN A 47 26.189 32.126 22.296 1.00 0.00 H new ATOM 0 HG2 GLN A 47 24.092 30.957 21.326 1.00 0.00 H new ATOM 0 HG3 GLN A 47 23.814 30.366 22.952 1.00 0.00 H new ATOM 0 HE21 GLN A 47 21.793 31.765 22.051 1.00 0.00 H new ATOM 0 HE22 GLN A 47 21.759 33.392 22.739 1.00 0.00 H new