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 -26:sc= 0.366 USER MOD Single : A 21 THR OG1 : rot 119:sc= 0.329 USER MOD Single : A 26 SER OG : rot 53:sc= 1.28 USER MOD Single : A 29 SER OG : rot 180:sc= 0.171 USER MOD Single : A 32 HIS : no HD1:sc= -0.481 X(o=-0.48,f=-0.2) USER MOD Single : A 33 LYS NZ :NH3+ -145:sc= 0.234 (180deg=-1.82) USER MOD Single : A 35 ASN : amide:sc= -1.1 K(o=-1.1,f=-2.2!) USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 ASN : amide:sc= 0.406 K(o=0.41,f=-7.5!) USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 LYS NZ :NH3+ -138:sc= 0.307 (180deg=-0.709) USER MOD Single : A 47 GLN : amide:sc= -1.05 K(o=-1,f=-1.8) USER MOD ----------------------------------------------------------------- ATOM 39 N CYS A 4 31.261 25.608 31.022 1.00 0.00 N ATOM 40 CA CYS A 4 30.912 24.230 30.710 1.00 0.00 C ATOM 41 C CYS A 4 30.978 23.879 29.223 1.00 0.00 C ATOM 42 O CYS A 4 30.503 24.615 28.366 1.00 0.00 O ATOM 43 CB CYS A 4 29.553 23.911 31.289 1.00 0.00 C ATOM 44 SG CYS A 4 29.143 22.146 31.078 1.00 0.00 S ATOM 0 HA CYS A 4 31.674 23.604 31.174 1.00 0.00 H new ATOM 0 HB2 CYS A 4 29.537 24.166 32.349 1.00 0.00 H new ATOM 0 HB3 CYS A 4 28.794 24.524 30.802 1.00 0.00 H new ATOM 49 N ARG A 5 31.604 22.739 28.928 1.00 0.00 N ATOM 50 CA ARG A 5 31.833 22.233 27.578 1.00 0.00 C ATOM 51 C ARG A 5 30.638 21.473 27.009 1.00 0.00 C ATOM 52 O ARG A 5 29.592 21.325 27.630 1.00 0.00 O ATOM 53 CB ARG A 5 33.155 21.459 27.496 1.00 0.00 C ATOM 54 CG ARG A 5 33.386 20.413 28.557 1.00 0.00 C ATOM 55 CD ARG A 5 34.793 19.839 28.351 1.00 0.00 C ATOM 56 NE ARG A 5 35.682 20.155 29.453 1.00 0.00 N ATOM 57 CZ ARG A 5 37.000 20.170 29.423 1.00 0.00 C ATOM 58 NH1 ARG A 5 37.745 19.830 28.411 1.00 0.00 N ATOM 59 NH2 ARG A 5 37.544 20.577 30.515 1.00 0.00 N ATOM 0 H ARG A 5 31.978 22.122 29.649 1.00 0.00 H new ATOM 0 HA ARG A 5 31.936 23.097 26.921 1.00 0.00 H new ATOM 0 HB2 ARG A 5 33.207 20.974 26.521 1.00 0.00 H new ATOM 0 HB3 ARG A 5 33.974 22.177 27.539 1.00 0.00 H new ATOM 0 HG2 ARG A 5 33.294 20.850 29.551 1.00 0.00 H new ATOM 0 HG3 ARG A 5 32.637 19.624 28.485 1.00 0.00 H new ATOM 0 HD2 ARG A 5 34.729 18.757 28.237 1.00 0.00 H new ATOM 0 HD3 ARG A 5 35.212 20.232 27.425 1.00 0.00 H new ATOM 0 HE ARG A 5 35.242 20.390 30.343 1.00 0.00 H new ATOM 0 HH11 ARG A 5 37.313 19.517 27.542 1.00 0.00 H new ATOM 0 HH12 ARG A 5 38.761 19.876 28.487 1.00 0.00 H new ATOM 0 HH21 ARG A 5 36.959 20.852 31.304 1.00 0.00 H new ATOM 0 HH22 ARG A 5 38.560 20.625 30.592 1.00 0.00 H new ATOM 73 N CYS A 6 30.824 21.052 25.770 1.00 0.00 N ATOM 74 CA CYS A 6 29.896 20.261 24.976 1.00 0.00 C ATOM 75 C CYS A 6 30.439 18.811 24.866 1.00 0.00 C ATOM 76 O CYS A 6 31.596 18.595 25.211 1.00 0.00 O ATOM 77 CB CYS A 6 29.714 20.951 23.623 1.00 0.00 C ATOM 78 SG CYS A 6 29.512 22.731 23.492 1.00 0.00 S ATOM 0 H CYS A 6 31.680 21.266 25.259 1.00 0.00 H new ATOM 0 HA CYS A 6 28.912 20.192 25.440 1.00 0.00 H new ATOM 0 HB2 CYS A 6 30.578 20.685 23.014 1.00 0.00 H new ATOM 0 HB3 CYS A 6 28.841 20.498 23.152 1.00 0.00 H new ATOM 218 N LEU A 18 36.318 26.211 27.627 1.00 0.00 N ATOM 219 CA LEU A 18 34.941 26.291 28.106 1.00 0.00 C ATOM 220 C LEU A 18 34.120 27.523 27.665 1.00 0.00 C ATOM 221 O LEU A 18 33.541 28.208 28.499 1.00 0.00 O ATOM 222 CB LEU A 18 34.954 26.079 29.623 1.00 0.00 C ATOM 223 CG LEU A 18 35.419 24.672 29.988 1.00 0.00 C ATOM 224 CD1 LEU A 18 35.768 24.702 31.440 1.00 0.00 C ATOM 225 CD2 LEU A 18 34.268 23.714 29.813 1.00 0.00 C ATOM 0 HA LEU A 18 34.387 25.494 27.609 1.00 0.00 H new ATOM 0 HB2 LEU A 18 35.612 26.813 30.088 1.00 0.00 H new ATOM 0 HB3 LEU A 18 33.954 26.248 30.024 1.00 0.00 H new ATOM 0 HG LEU A 18 36.260 24.363 29.367 1.00 0.00 H new ATOM 0 HD11 LEU A 18 36.108 23.715 31.753 1.00 0.00 H new ATOM 0 HD12 LEU A 18 36.562 25.430 31.608 1.00 0.00 H new ATOM 0 HD13 LEU A 18 34.889 24.983 32.020 1.00 0.00 H new ATOM 0 HD21 LEU A 18 34.591 22.706 30.072 1.00 0.00 H new ATOM 0 HD22 LEU A 18 33.446 24.010 30.465 1.00 0.00 H new ATOM 0 HD23 LEU A 18 33.933 23.733 28.776 1.00 0.00 H new ATOM 237 N SER A 19 34.032 27.793 26.359 1.00 0.00 N ATOM 238 CA SER A 19 33.231 28.897 25.803 1.00 0.00 C ATOM 239 C SER A 19 31.730 28.622 25.958 1.00 0.00 C ATOM 240 O SER A 19 30.915 29.510 25.709 1.00 0.00 O ATOM 241 CB SER A 19 33.565 29.141 24.329 1.00 0.00 C ATOM 242 OG SER A 19 32.965 30.353 23.922 1.00 0.00 O ATOM 0 H SER A 19 34.519 27.248 25.648 1.00 0.00 H new ATOM 0 HA SER A 19 33.484 29.794 26.368 1.00 0.00 H new ATOM 0 HB2 SER A 19 34.645 29.189 24.189 1.00 0.00 H new ATOM 0 HB3 SER A 19 33.201 28.315 23.718 1.00 0.00 H new ATOM 0 HG SER A 19 32.178 30.532 24.478 1.00 0.00 H new ATOM 248 N GLY A 20 31.368 27.368 26.253 1.00 0.00 N ATOM 249 CA GLY A 20 30.005 26.934 26.502 1.00 0.00 C ATOM 250 C GLY A 20 29.687 27.348 27.947 1.00 0.00 C ATOM 251 O GLY A 20 30.564 27.798 28.697 1.00 0.00 O ATOM 0 H GLY A 20 32.045 26.609 26.325 1.00 0.00 H new ATOM 0 HA2 GLY A 20 29.313 27.400 25.801 1.00 0.00 H new ATOM 0 HA3 GLY A 20 29.909 25.856 26.375 1.00 0.00 H new ATOM 255 N THR A 21 28.456 27.194 28.419 1.00 0.00 N ATOM 256 CA THR A 21 28.131 27.646 29.763 1.00 0.00 C ATOM 257 C THR A 21 26.987 26.880 30.383 1.00 0.00 C ATOM 258 O THR A 21 26.055 26.467 29.691 1.00 0.00 O ATOM 259 CB THR A 21 27.699 29.131 29.647 1.00 0.00 C ATOM 260 OG1 THR A 21 28.686 29.897 28.994 1.00 0.00 O ATOM 261 CG2 THR A 21 27.456 29.869 30.943 1.00 0.00 C ATOM 0 H THR A 21 27.684 26.770 27.905 1.00 0.00 H new ATOM 0 HA THR A 21 29.006 27.496 30.396 1.00 0.00 H new ATOM 0 HB THR A 21 26.756 29.045 29.106 1.00 0.00 H new ATOM 0 HG1 THR A 21 28.314 30.276 28.170 1.00 0.00 H new ATOM 0 HG21 THR A 21 27.160 30.896 30.727 1.00 0.00 H new ATOM 0 HG22 THR A 21 26.662 29.372 31.501 1.00 0.00 H new ATOM 0 HG23 THR A 21 28.370 29.872 31.537 1.00 0.00 H new ATOM 269 N VAL A 22 27.081 26.648 31.694 1.00 0.00 N ATOM 270 CA VAL A 22 26.076 26.004 32.487 1.00 0.00 C ATOM 271 C VAL A 22 25.302 27.092 33.202 1.00 0.00 C ATOM 272 O VAL A 22 25.819 28.058 33.770 1.00 0.00 O ATOM 273 CB VAL A 22 26.498 24.849 33.349 1.00 0.00 C ATOM 274 CG1 VAL A 22 27.679 25.067 34.209 1.00 0.00 C ATOM 275 CG2 VAL A 22 25.319 24.375 34.199 1.00 0.00 C ATOM 0 H VAL A 22 27.899 26.921 32.238 1.00 0.00 H new ATOM 0 HA VAL A 22 25.426 25.454 31.807 1.00 0.00 H new ATOM 0 HB VAL A 22 26.816 24.086 32.639 1.00 0.00 H new ATOM 0 HG11 VAL A 22 27.884 24.163 34.782 1.00 0.00 H new ATOM 0 HG12 VAL A 22 28.542 25.306 33.588 1.00 0.00 H new ATOM 0 HG13 VAL A 22 27.484 25.893 34.893 1.00 0.00 H new ATOM 0 HG21 VAL A 22 25.633 23.537 34.821 1.00 0.00 H new ATOM 0 HG22 VAL A 22 24.977 25.192 34.835 1.00 0.00 H new ATOM 0 HG23 VAL A 22 24.505 24.058 33.547 1.00 0.00 H new ATOM 285 N TRP A 23 24.026 26.870 33.063 1.00 0.00 N ATOM 286 CA TRP A 23 22.901 27.627 33.522 1.00 0.00 C ATOM 287 C TRP A 23 22.153 26.663 34.386 1.00 0.00 C ATOM 288 O TRP A 23 21.715 25.589 33.964 1.00 0.00 O ATOM 289 CB TRP A 23 22.045 28.086 32.348 1.00 0.00 C ATOM 290 CG TRP A 23 22.812 28.573 31.174 1.00 0.00 C ATOM 291 CD1 TRP A 23 23.210 27.799 30.138 1.00 0.00 C ATOM 292 CD2 TRP A 23 23.359 29.899 30.945 1.00 0.00 C ATOM 293 NE1 TRP A 23 23.970 28.560 29.278 1.00 0.00 N ATOM 294 CE2 TRP A 23 24.063 29.859 29.716 1.00 0.00 C ATOM 295 CE3 TRP A 23 23.340 31.131 31.637 1.00 0.00 C ATOM 296 CZ2 TRP A 23 24.683 30.983 29.193 1.00 0.00 C ATOM 297 CZ3 TRP A 23 23.913 32.293 31.078 1.00 0.00 C ATOM 298 CH2 TRP A 23 24.565 32.217 29.835 1.00 0.00 C ATOM 0 H TRP A 23 23.713 26.042 32.557 1.00 0.00 H new ATOM 0 HA TRP A 23 23.188 28.533 34.055 1.00 0.00 H new ATOM 0 HB2 TRP A 23 21.411 27.257 32.032 1.00 0.00 H new ATOM 0 HB3 TRP A 23 21.383 28.882 32.688 1.00 0.00 H new ATOM 0 HD1 TRP A 23 22.971 26.754 30.007 1.00 0.00 H new ATOM 0 HE1 TRP A 23 24.407 28.206 28.427 1.00 0.00 H new ATOM 0 HE3 TRP A 23 22.878 31.184 32.612 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 25.261 30.904 28.284 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 23.851 33.235 31.602 1.00 0.00 H new ATOM 0 HH2 TRP A 23 24.972 33.108 29.380 1.00 0.00 H new ATOM 309 N VAL A 24 22.202 26.970 35.658 1.00 0.00 N ATOM 310 CA VAL A 24 21.584 26.123 36.644 1.00 0.00 C ATOM 311 C VAL A 24 20.121 26.462 36.644 1.00 0.00 C ATOM 312 O VAL A 24 19.715 27.536 36.194 1.00 0.00 O ATOM 313 CB VAL A 24 22.299 26.187 37.984 1.00 0.00 C ATOM 314 CG1 VAL A 24 23.814 26.270 37.647 1.00 0.00 C ATOM 315 CG2 VAL A 24 21.641 27.250 38.869 1.00 0.00 C ATOM 0 H VAL A 24 22.663 27.799 36.034 1.00 0.00 H new ATOM 0 HA VAL A 24 21.676 25.064 36.401 1.00 0.00 H new ATOM 0 HB VAL A 24 22.206 25.313 38.629 1.00 0.00 H new ATOM 0 HG11 VAL A 24 24.390 26.319 38.571 1.00 0.00 H new ATOM 0 HG12 VAL A 24 24.110 25.386 37.081 1.00 0.00 H new ATOM 0 HG13 VAL A 24 24.006 27.163 37.052 1.00 0.00 H new ATOM 0 HG21 VAL A 24 22.156 27.294 39.829 1.00 0.00 H new ATOM 0 HG22 VAL A 24 21.704 28.222 38.379 1.00 0.00 H new ATOM 0 HG23 VAL A 24 20.594 26.992 39.030 1.00 0.00 H new ATOM 325 N GLY A 25 19.324 25.553 37.171 1.00 0.00 N ATOM 326 CA GLY A 25 17.902 25.793 37.142 1.00 0.00 C ATOM 327 C GLY A 25 17.344 25.407 35.746 1.00 0.00 C ATOM 328 O GLY A 25 16.458 24.561 35.691 1.00 0.00 O ATOM 0 H GLY A 25 19.622 24.680 37.606 1.00 0.00 H new ATOM 0 HA2 GLY A 25 17.407 25.209 37.918 1.00 0.00 H new ATOM 0 HA3 GLY A 25 17.695 26.842 37.352 1.00 0.00 H new ATOM 332 N SER A 26 17.899 25.978 34.653 1.00 0.00 N ATOM 333 CA SER A 26 17.640 25.771 33.202 1.00 0.00 C ATOM 334 C SER A 26 18.447 26.736 32.291 1.00 0.00 C ATOM 335 O SER A 26 19.020 27.703 32.788 1.00 0.00 O ATOM 336 CB SER A 26 16.155 25.809 32.847 1.00 0.00 C ATOM 337 OG SER A 26 15.947 25.278 31.550 1.00 0.00 O ATOM 0 H SER A 26 18.628 26.681 34.778 1.00 0.00 H new ATOM 0 HA SER A 26 17.998 24.761 33.002 1.00 0.00 H new ATOM 0 HB2 SER A 26 15.584 25.236 33.578 1.00 0.00 H new ATOM 0 HB3 SER A 26 15.790 26.835 32.890 1.00 0.00 H new ATOM 0 HG SER A 26 16.364 24.393 31.488 1.00 0.00 H new ATOM 343 N CYS A 27 18.550 26.460 30.976 1.00 0.00 N ATOM 344 CA CYS A 27 19.308 27.213 29.940 1.00 0.00 C ATOM 345 C CYS A 27 18.834 28.645 29.654 1.00 0.00 C ATOM 346 O CYS A 27 17.654 28.975 29.756 1.00 0.00 O ATOM 347 CB CYS A 27 19.300 26.404 28.621 1.00 0.00 C ATOM 348 SG CYS A 27 20.537 26.836 27.371 1.00 0.00 S ATOM 0 H CYS A 27 18.076 25.651 30.575 1.00 0.00 H new ATOM 0 HA CYS A 27 20.309 27.330 30.356 1.00 0.00 H new ATOM 0 HB2 CYS A 27 19.427 25.351 28.871 1.00 0.00 H new ATOM 0 HB3 CYS A 27 18.314 26.507 28.169 1.00 0.00 H new ATOM 353 N ALA A 28 19.801 29.466 29.233 1.00 0.00 N ATOM 354 CA ALA A 28 19.644 30.849 28.838 1.00 0.00 C ATOM 355 C ALA A 28 18.802 30.973 27.552 1.00 0.00 C ATOM 356 O ALA A 28 19.073 30.323 26.543 1.00 0.00 O ATOM 357 CB ALA A 28 21.050 31.416 28.674 1.00 0.00 C ATOM 0 H ALA A 28 20.769 29.153 29.158 1.00 0.00 H new ATOM 0 HA ALA A 28 19.098 31.417 29.591 1.00 0.00 H new ATOM 0 HB1 ALA A 28 20.988 32.462 28.375 1.00 0.00 H new ATOM 0 HB2 ALA A 28 21.586 31.340 29.620 1.00 0.00 H new ATOM 0 HB3 ALA A 28 21.583 30.851 27.909 1.00 0.00 H new ATOM 363 N SER A 29 17.864 31.917 27.580 1.00 0.00 N ATOM 364 CA SER A 29 16.815 32.358 26.637 1.00 0.00 C ATOM 365 C SER A 29 17.021 32.268 25.114 1.00 0.00 C ATOM 366 O SER A 29 16.045 32.358 24.372 1.00 0.00 O ATOM 367 CB SER A 29 16.501 33.831 26.960 1.00 0.00 C ATOM 368 OG SER A 29 16.592 34.080 28.358 1.00 0.00 O ATOM 0 H SER A 29 17.809 32.499 28.416 1.00 0.00 H new ATOM 0 HA SER A 29 16.030 31.622 26.811 1.00 0.00 H new ATOM 0 HB2 SER A 29 17.196 34.480 26.426 1.00 0.00 H new ATOM 0 HB3 SER A 29 15.499 34.078 26.608 1.00 0.00 H new ATOM 0 HG SER A 29 16.390 35.022 28.536 1.00 0.00 H new ATOM 374 N GLY A 30 18.258 32.131 24.634 1.00 0.00 N ATOM 375 CA GLY A 30 18.620 32.084 23.210 1.00 0.00 C ATOM 376 C GLY A 30 19.735 31.101 22.852 1.00 0.00 C ATOM 377 O GLY A 30 20.328 31.207 21.779 1.00 0.00 O ATOM 0 H GLY A 30 19.069 32.046 25.247 1.00 0.00 H new ATOM 0 HA2 GLY A 30 17.731 31.825 22.634 1.00 0.00 H new ATOM 0 HA3 GLY A 30 18.924 33.083 22.896 1.00 0.00 H new ATOM 381 N TRP A 31 20.130 30.241 23.788 1.00 0.00 N ATOM 382 CA TRP A 31 21.149 29.202 23.576 1.00 0.00 C ATOM 383 C TRP A 31 20.490 27.838 23.320 1.00 0.00 C ATOM 384 O TRP A 31 19.269 27.715 23.339 1.00 0.00 O ATOM 385 CB TRP A 31 22.078 29.073 24.783 1.00 0.00 C ATOM 386 CG TRP A 31 22.850 30.260 25.287 1.00 0.00 C ATOM 387 CD1 TRP A 31 22.450 31.547 25.413 1.00 0.00 C ATOM 388 CD2 TRP A 31 24.236 30.256 25.716 1.00 0.00 C ATOM 389 NE1 TRP A 31 23.515 32.335 25.802 1.00 0.00 N ATOM 390 CE2 TRP A 31 24.663 31.593 25.914 1.00 0.00 C ATOM 391 CE3 TRP A 31 25.192 29.247 25.918 1.00 0.00 C ATOM 392 CZ2 TRP A 31 25.994 31.914 26.190 1.00 0.00 C ATOM 393 CZ3 TRP A 31 26.509 29.547 26.301 1.00 0.00 C ATOM 394 CH2 TRP A 31 26.926 30.880 26.405 1.00 0.00 C ATOM 0 H TRP A 31 19.747 30.242 24.734 1.00 0.00 H new ATOM 0 HA TRP A 31 21.732 29.503 22.706 1.00 0.00 H new ATOM 0 HB2 TRP A 31 21.475 28.706 25.614 1.00 0.00 H new ATOM 0 HB3 TRP A 31 22.804 28.295 24.547 1.00 0.00 H new ATOM 0 HD1 TRP A 31 21.446 31.905 25.236 1.00 0.00 H new ATOM 0 HE1 TRP A 31 23.456 33.337 25.982 1.00 0.00 H new ATOM 0 HE3 TRP A 31 24.907 28.215 25.775 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 26.306 32.947 26.238 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 27.203 28.748 26.516 1.00 0.00 H new ATOM 0 HH2 TRP A 31 27.952 31.113 26.648 1.00 0.00 H new ATOM 405 N HIS A 32 21.294 26.789 23.079 1.00 0.00 N ATOM 406 CA HIS A 32 20.735 25.442 22.880 1.00 0.00 C ATOM 407 C HIS A 32 21.699 24.371 23.396 1.00 0.00 C ATOM 408 O HIS A 32 22.878 24.654 23.655 1.00 0.00 O ATOM 409 CB HIS A 32 20.414 25.154 21.389 1.00 0.00 C ATOM 410 CG HIS A 32 19.695 26.230 20.618 1.00 0.00 C ATOM 411 ND1 HIS A 32 18.382 26.206 20.206 1.00 0.00 N ATOM 412 CD2 HIS A 32 20.266 27.365 20.113 1.00 0.00 C ATOM 413 CE1 HIS A 32 18.156 27.330 19.505 1.00 0.00 C ATOM 414 NE2 HIS A 32 19.284 28.052 19.394 1.00 0.00 N ATOM 0 H HIS A 32 22.311 26.844 23.018 1.00 0.00 H new ATOM 0 HA HIS A 32 19.804 25.407 23.446 1.00 0.00 H new ATOM 0 HB2 HIS A 32 21.352 24.941 20.877 1.00 0.00 H new ATOM 0 HB3 HIS A 32 19.813 24.246 21.342 1.00 0.00 H new ATOM 0 HD2 HIS A 32 21.292 27.675 20.246 1.00 0.00 H new ATOM 0 HE1 HIS A 32 17.201 27.614 19.089 1.00 0.00 H new ATOM 0 HE2 HIS A 32 19.400 28.928 18.885 1.00 0.00 H new ATOM 422 N LYS A 33 21.198 23.135 23.494 1.00 0.00 N ATOM 423 CA LYS A 33 21.950 21.939 23.910 1.00 0.00 C ATOM 424 C LYS A 33 23.065 21.617 22.939 1.00 0.00 C ATOM 425 O LYS A 33 22.833 21.267 21.787 1.00 0.00 O ATOM 426 CB LYS A 33 21.060 20.689 24.060 1.00 0.00 C ATOM 427 CG LYS A 33 20.966 20.389 25.555 1.00 0.00 C ATOM 428 CD LYS A 33 20.048 21.446 26.150 1.00 0.00 C ATOM 429 CE LYS A 33 20.089 21.145 27.621 1.00 0.00 C ATOM 430 NZ LYS A 33 21.006 22.068 28.308 1.00 0.00 N ATOM 0 H LYS A 33 20.222 22.929 23.279 1.00 0.00 H new ATOM 0 HA LYS A 33 22.365 22.189 24.887 1.00 0.00 H new ATOM 0 HB2 LYS A 33 20.071 20.866 23.639 1.00 0.00 H new ATOM 0 HB3 LYS A 33 21.488 19.843 23.522 1.00 0.00 H new ATOM 0 HG2 LYS A 33 20.568 19.389 25.726 1.00 0.00 H new ATOM 0 HG3 LYS A 33 21.951 20.424 26.021 1.00 0.00 H new ATOM 0 HD2 LYS A 33 20.402 22.454 25.935 1.00 0.00 H new ATOM 0 HD3 LYS A 33 19.036 21.372 25.751 1.00 0.00 H new ATOM 0 HE2 LYS A 33 19.089 21.234 28.045 1.00 0.00 H new ATOM 0 HE3 LYS A 33 20.412 20.116 27.779 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 21.484 21.568 29.084 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 21.715 22.419 27.633 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 20.467 22.870 28.693 1.00 0.00 H new ATOM 444 N CYS A 34 24.282 21.838 23.402 1.00 0.00 N ATOM 445 CA CYS A 34 25.487 21.526 22.644 1.00 0.00 C ATOM 446 C CYS A 34 25.870 20.050 22.892 1.00 0.00 C ATOM 447 O CYS A 34 26.853 19.546 22.348 1.00 0.00 O ATOM 448 CB CYS A 34 26.583 22.445 23.160 1.00 0.00 C ATOM 449 SG CYS A 34 28.033 22.631 22.093 1.00 0.00 S ATOM 0 H CYS A 34 24.467 22.242 24.320 1.00 0.00 H new ATOM 0 HA CYS A 34 25.338 21.670 21.574 1.00 0.00 H new ATOM 0 HB2 CYS A 34 26.152 23.432 23.329 1.00 0.00 H new ATOM 0 HB3 CYS A 34 26.915 22.072 24.129 1.00 0.00 H new ATOM 454 N ASN A 35 25.120 19.369 23.764 1.00 0.00 N ATOM 455 CA ASN A 35 25.353 18.000 24.170 1.00 0.00 C ATOM 456 C ASN A 35 24.038 17.310 24.543 1.00 0.00 C ATOM 457 O ASN A 35 23.021 17.972 24.743 1.00 0.00 O ATOM 458 CB ASN A 35 26.338 18.032 25.352 1.00 0.00 C ATOM 459 CG ASN A 35 25.881 18.857 26.541 1.00 0.00 C ATOM 460 OD1 ASN A 35 25.414 19.986 26.454 1.00 0.00 O ATOM 461 ND2 ASN A 35 26.001 18.290 27.706 1.00 0.00 N ATOM 0 H ASN A 35 24.305 19.782 24.218 1.00 0.00 H new ATOM 0 HA ASN A 35 25.779 17.421 23.350 1.00 0.00 H new ATOM 0 HB2 ASN A 35 26.517 17.010 25.685 1.00 0.00 H new ATOM 0 HB3 ASN A 35 27.292 18.425 25.001 1.00 0.00 H new ATOM 0 HD21 ASN A 35 25.706 18.786 28.547 1.00 0.00 H new ATOM 0 HD22 ASN A 35 26.390 17.350 27.778 1.00 0.00 H new ATOM 468 N ASP A 36 24.079 15.984 24.641 1.00 0.00 N ATOM 469 CA ASP A 36 22.919 15.142 24.937 1.00 0.00 C ATOM 470 C ASP A 36 22.384 15.342 26.357 1.00 0.00 C ATOM 471 O ASP A 36 21.186 15.491 26.592 1.00 0.00 O ATOM 472 CB ASP A 36 23.327 13.686 24.695 1.00 0.00 C ATOM 473 CG ASP A 36 22.113 12.776 24.557 1.00 0.00 C ATOM 474 OD1 ASP A 36 21.500 12.786 23.462 1.00 0.00 O ATOM 475 OD2 ASP A 36 21.815 12.017 25.513 1.00 0.00 O ATOM 0 H ASP A 36 24.939 15.451 24.514 1.00 0.00 H new ATOM 0 HA ASP A 36 22.097 15.426 24.280 1.00 0.00 H new ATOM 0 HB2 ASP A 36 23.933 13.623 23.791 1.00 0.00 H new ATOM 0 HB3 ASP A 36 23.949 13.340 25.521 1.00 0.00 H new ATOM 480 N GLU A 37 23.323 15.320 27.292 1.00 0.00 N ATOM 481 CA GLU A 37 23.180 15.532 28.727 1.00 0.00 C ATOM 482 C GLU A 37 23.240 17.034 29.033 1.00 0.00 C ATOM 483 O GLU A 37 23.386 17.867 28.140 1.00 0.00 O ATOM 484 CB GLU A 37 24.274 14.756 29.483 1.00 0.00 C ATOM 485 CG GLU A 37 25.674 15.230 29.097 1.00 0.00 C ATOM 486 CD GLU A 37 26.807 14.365 29.680 1.00 0.00 C ATOM 487 OE1 GLU A 37 27.186 13.365 29.023 1.00 0.00 O ATOM 488 OE2 GLU A 37 27.369 14.717 30.741 1.00 0.00 O ATOM 0 H GLU A 37 24.295 15.136 27.043 1.00 0.00 H new ATOM 0 HA GLU A 37 22.213 15.156 29.062 1.00 0.00 H new ATOM 0 HB2 GLU A 37 24.131 14.879 30.557 1.00 0.00 H new ATOM 0 HB3 GLU A 37 24.179 13.691 29.269 1.00 0.00 H new ATOM 0 HG2 GLU A 37 25.758 15.237 28.010 1.00 0.00 H new ATOM 0 HG3 GLU A 37 25.805 16.258 29.434 1.00 0.00 H new ATOM 495 N TYR A 38 23.201 17.430 30.302 1.00 0.00 N ATOM 496 CA TYR A 38 23.299 18.819 30.705 1.00 0.00 C ATOM 497 C TYR A 38 24.192 18.903 31.937 1.00 0.00 C ATOM 498 O TYR A 38 25.298 19.426 31.867 1.00 0.00 O ATOM 499 CB TYR A 38 21.934 19.402 30.971 1.00 0.00 C ATOM 500 CG TYR A 38 20.760 18.553 30.641 1.00 0.00 C ATOM 501 CD1 TYR A 38 20.514 18.226 29.305 1.00 0.00 C ATOM 502 CD2 TYR A 38 20.072 17.964 31.703 1.00 0.00 C ATOM 503 CE1 TYR A 38 19.601 17.210 29.023 1.00 0.00 C ATOM 504 CE2 TYR A 38 19.118 16.981 31.414 1.00 0.00 C ATOM 505 CZ TYR A 38 18.876 16.599 30.074 1.00 0.00 C ATOM 506 OH TYR A 38 17.945 15.649 29.813 1.00 0.00 O ATOM 0 H TYR A 38 23.099 16.784 31.084 1.00 0.00 H new ATOM 0 HA TYR A 38 23.740 19.407 29.900 1.00 0.00 H new ATOM 0 HB2 TYR A 38 21.877 19.662 32.028 1.00 0.00 H new ATOM 0 HB3 TYR A 38 21.848 20.332 30.409 1.00 0.00 H new ATOM 0 HD1 TYR A 38 21.020 18.749 28.507 1.00 0.00 H new ATOM 0 HD2 TYR A 38 20.271 18.259 32.723 1.00 0.00 H new ATOM 0 HE1 TYR A 38 19.447 16.890 28.003 1.00 0.00 H new ATOM 0 HE2 TYR A 38 18.566 16.514 32.216 1.00 0.00 H new ATOM 0 HH TYR A 38 17.548 15.340 30.654 1.00 0.00 H new ATOM 516 N ASN A 39 23.681 18.407 33.070 1.00 0.00 N ATOM 517 CA ASN A 39 24.366 18.374 34.341 1.00 0.00 C ATOM 518 C ASN A 39 23.618 17.625 35.443 1.00 0.00 C ATOM 519 O ASN A 39 22.483 17.186 35.283 1.00 0.00 O ATOM 520 CB ASN A 39 24.749 19.794 34.803 1.00 0.00 C ATOM 521 CG ASN A 39 26.198 19.820 35.236 1.00 0.00 C ATOM 522 OD1 ASN A 39 26.570 19.270 36.254 1.00 0.00 O ATOM 523 ND2 ASN A 39 27.048 20.392 34.432 1.00 0.00 N ATOM 0 H ASN A 39 22.744 18.006 33.115 1.00 0.00 H new ATOM 0 HA ASN A 39 25.274 17.798 34.162 1.00 0.00 H new ATOM 0 HB2 ASN A 39 24.590 20.505 33.992 1.00 0.00 H new ATOM 0 HB3 ASN A 39 24.108 20.103 35.629 1.00 0.00 H new ATOM 0 HD21 ASN A 39 28.044 20.383 34.652 1.00 0.00 H new ATOM 0 HD22 ASN A 39 26.718 20.849 33.582 1.00 0.00 H new ATOM 530 N ILE A 40 24.295 17.555 36.588 1.00 0.00 N ATOM 531 CA ILE A 40 23.937 16.999 37.884 1.00 0.00 C ATOM 532 C ILE A 40 22.522 17.373 38.335 1.00 0.00 C ATOM 533 O ILE A 40 21.777 16.606 38.934 1.00 0.00 O ATOM 534 CB ILE A 40 24.979 17.600 38.856 1.00 0.00 C ATOM 535 CG1 ILE A 40 24.879 17.120 40.298 1.00 0.00 C ATOM 536 CG2 ILE A 40 24.860 19.122 38.930 1.00 0.00 C ATOM 537 CD1 ILE A 40 24.899 15.603 40.303 1.00 0.00 C ATOM 0 H ILE A 40 25.238 17.942 36.628 1.00 0.00 H new ATOM 0 HA ILE A 40 23.941 15.910 37.849 1.00 0.00 H new ATOM 0 HB ILE A 40 25.925 17.262 38.432 1.00 0.00 H new ATOM 0 HG12 ILE A 40 25.709 17.512 40.886 1.00 0.00 H new ATOM 0 HG13 ILE A 40 23.961 17.488 40.757 1.00 0.00 H new ATOM 0 HG21 ILE A 40 25.607 19.512 39.622 1.00 0.00 H new ATOM 0 HG22 ILE A 40 25.024 19.548 37.940 1.00 0.00 H new ATOM 0 HG23 ILE A 40 23.864 19.392 39.281 1.00 0.00 H new ATOM 0 HD11 ILE A 40 24.828 15.242 41.329 1.00 0.00 H new ATOM 0 HD12 ILE A 40 24.054 15.226 39.726 1.00 0.00 H new ATOM 0 HD13 ILE A 40 25.829 15.250 39.857 1.00 0.00 H new ATOM 549 N ALA A 41 22.221 18.619 38.012 1.00 0.00 N ATOM 550 CA ALA A 41 21.043 19.396 38.291 1.00 0.00 C ATOM 551 C ALA A 41 20.758 20.403 37.165 1.00 0.00 C ATOM 552 O ALA A 41 19.660 20.494 36.626 1.00 0.00 O ATOM 553 CB ALA A 41 21.342 20.172 39.579 1.00 0.00 C ATOM 0 H ALA A 41 22.891 19.174 37.478 1.00 0.00 H new ATOM 0 HA ALA A 41 20.174 18.744 38.382 1.00 0.00 H new ATOM 0 HB1 ALA A 41 20.480 20.784 39.844 1.00 0.00 H new ATOM 0 HB2 ALA A 41 21.550 19.470 40.387 1.00 0.00 H new ATOM 0 HB3 ALA A 41 22.209 20.814 39.424 1.00 0.00 H new ATOM 559 N TYR A 42 21.817 21.163 36.882 1.00 0.00 N ATOM 560 CA TYR A 42 21.998 22.255 35.959 1.00 0.00 C ATOM 561 C TYR A 42 21.879 21.850 34.490 1.00 0.00 C ATOM 562 O TYR A 42 21.579 20.710 34.153 1.00 0.00 O ATOM 563 CB TYR A 42 23.382 22.812 36.171 1.00 0.00 C ATOM 564 CG TYR A 42 23.961 23.018 37.524 1.00 0.00 C ATOM 565 CD1 TYR A 42 23.210 22.944 38.697 1.00 0.00 C ATOM 566 CD2 TYR A 42 25.268 23.498 37.550 1.00 0.00 C ATOM 567 CE1 TYR A 42 23.830 23.168 39.929 1.00 0.00 C ATOM 568 CE2 TYR A 42 25.821 23.926 38.757 1.00 0.00 C ATOM 569 CZ TYR A 42 25.141 23.689 39.978 1.00 0.00 C ATOM 570 OH TYR A 42 25.674 24.054 41.171 1.00 0.00 O ATOM 0 H TYR A 42 22.691 20.988 37.378 1.00 0.00 H new ATOM 0 HA TYR A 42 21.207 22.978 36.158 1.00 0.00 H new ATOM 0 HB2 TYR A 42 24.068 22.156 35.635 1.00 0.00 H new ATOM 0 HB3 TYR A 42 23.409 23.779 35.670 1.00 0.00 H new ATOM 0 HD1 TYR A 42 22.155 22.715 38.653 1.00 0.00 H new ATOM 0 HD2 TYR A 42 25.850 23.539 36.641 1.00 0.00 H new ATOM 0 HE1 TYR A 42 23.305 22.942 40.845 1.00 0.00 H new ATOM 0 HE2 TYR A 42 26.771 24.440 38.761 1.00 0.00 H new ATOM 0 HH TYR A 42 26.584 24.392 41.033 1.00 0.00 H new ATOM 580 N GLU A 43 22.239 22.779 33.611 1.00 0.00 N ATOM 581 CA GLU A 43 22.244 22.537 32.176 1.00 0.00 C ATOM 582 C GLU A 43 23.318 23.287 31.404 1.00 0.00 C ATOM 583 O GLU A 43 23.408 24.510 31.416 1.00 0.00 O ATOM 584 CB GLU A 43 20.931 22.950 31.511 1.00 0.00 C ATOM 585 CG GLU A 43 19.729 22.027 31.278 1.00 0.00 C ATOM 586 CD GLU A 43 18.612 22.850 30.611 1.00 0.00 C ATOM 587 OE1 GLU A 43 18.775 23.134 29.401 1.00 0.00 O ATOM 588 OE2 GLU A 43 17.617 23.236 31.253 1.00 0.00 O ATOM 0 H GLU A 43 22.535 23.719 33.874 1.00 0.00 H new ATOM 0 HA GLU A 43 22.424 21.463 32.126 1.00 0.00 H new ATOM 0 HB2 GLU A 43 20.553 23.790 32.093 1.00 0.00 H new ATOM 0 HB3 GLU A 43 21.203 23.339 30.530 1.00 0.00 H new ATOM 0 HG2 GLU A 43 20.012 21.187 30.644 1.00 0.00 H new ATOM 0 HG3 GLU A 43 19.381 21.610 32.223 1.00 0.00 H new ATOM 595 N CYS A 44 24.094 22.516 30.659 1.00 0.00 N ATOM 596 CA CYS A 44 25.143 23.030 29.790 1.00 0.00 C ATOM 597 C CYS A 44 24.523 23.302 28.402 1.00 0.00 C ATOM 598 O CYS A 44 23.717 22.522 27.879 1.00 0.00 O ATOM 599 CB CYS A 44 26.330 22.060 29.762 1.00 0.00 C ATOM 600 SG CYS A 44 27.147 21.901 31.377 1.00 0.00 S ATOM 0 H CYS A 44 24.012 21.499 30.640 1.00 0.00 H new ATOM 0 HA CYS A 44 25.547 23.971 30.162 1.00 0.00 H new ATOM 0 HB2 CYS A 44 25.984 21.079 29.437 1.00 0.00 H new ATOM 0 HB3 CYS A 44 27.056 22.403 29.025 1.00 0.00 H new ATOM 605 N CYS A 45 24.860 24.458 27.842 1.00 0.00 N ATOM 606 CA CYS A 45 24.482 24.954 26.522 1.00 0.00 C ATOM 607 C CYS A 45 25.685 25.698 25.971 1.00 0.00 C ATOM 608 O CYS A 45 26.685 25.926 26.644 1.00 0.00 O ATOM 609 CB CYS A 45 23.277 25.896 26.593 1.00 0.00 C ATOM 610 SG CYS A 45 21.719 25.187 27.177 1.00 0.00 S ATOM 0 H CYS A 45 25.451 25.126 28.337 1.00 0.00 H new ATOM 0 HA CYS A 45 24.194 24.120 25.882 1.00 0.00 H new ATOM 0 HB2 CYS A 45 23.536 26.730 27.245 1.00 0.00 H new ATOM 0 HB3 CYS A 45 23.110 26.309 25.598 1.00 0.00 H new ATOM 615 N LYS A 46 25.565 26.105 24.722 1.00 0.00 N ATOM 616 CA LYS A 46 26.576 26.883 24.011 1.00 0.00 C ATOM 617 C LYS A 46 25.915 27.970 23.169 1.00 0.00 C ATOM 618 O LYS A 46 24.692 27.945 23.003 1.00 0.00 O ATOM 619 CB LYS A 46 27.549 25.937 23.284 1.00 0.00 C ATOM 620 CG LYS A 46 27.324 25.806 21.801 1.00 0.00 C ATOM 621 CD LYS A 46 25.950 25.250 21.535 1.00 0.00 C ATOM 622 CE LYS A 46 25.144 26.237 20.740 1.00 0.00 C ATOM 623 NZ LYS A 46 23.735 26.180 21.193 1.00 0.00 N ATOM 0 H LYS A 46 24.743 25.901 24.154 1.00 0.00 H new ATOM 0 HA LYS A 46 27.209 27.441 24.701 1.00 0.00 H new ATOM 0 HB2 LYS A 46 28.567 26.289 23.452 1.00 0.00 H new ATOM 0 HB3 LYS A 46 27.475 24.948 23.736 1.00 0.00 H new ATOM 0 HG2 LYS A 46 27.431 26.779 21.321 1.00 0.00 H new ATOM 0 HG3 LYS A 46 28.080 25.152 21.367 1.00 0.00 H new ATOM 0 HD2 LYS A 46 26.028 24.309 20.991 1.00 0.00 H new ATOM 0 HD3 LYS A 46 25.448 25.032 22.477 1.00 0.00 H new ATOM 0 HE2 LYS A 46 25.542 27.243 20.873 1.00 0.00 H new ATOM 0 HE3 LYS A 46 25.208 26.006 19.677 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 23.103 26.219 20.368 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 23.573 25.293 21.712 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 23.538 26.988 21.818 1.00 0.00 H new ATOM 637 N GLN A 47 26.716 28.871 22.630 1.00 0.00 N ATOM 638 CA GLN A 47 26.344 29.965 21.731 1.00 0.00 C ATOM 639 C GLN A 47 27.495 30.272 20.778 1.00 0.00 C ATOM 640 O GLN A 47 28.633 30.454 21.263 1.00 0.00 O ATOM 641 CB GLN A 47 25.833 31.193 22.514 1.00 0.00 C ATOM 642 CG GLN A 47 24.338 31.342 22.281 1.00 0.00 C ATOM 643 CD GLN A 47 23.765 32.666 22.754 1.00 0.00 C ATOM 644 OE1 GLN A 47 24.439 33.594 23.195 1.00 0.00 O ATOM 645 NE2 GLN A 47 22.470 32.834 22.642 1.00 0.00 N ATOM 0 H GLN A 47 27.718 28.863 22.819 1.00 0.00 H new ATOM 0 HA GLN A 47 25.501 29.655 21.113 1.00 0.00 H new ATOM 0 HB2 GLN A 47 26.038 31.073 23.578 1.00 0.00 H new ATOM 0 HB3 GLN A 47 26.356 32.092 22.188 1.00 0.00 H new ATOM 0 HG2 GLN A 47 24.134 31.230 21.216 1.00 0.00 H new ATOM 0 HG3 GLN A 47 23.819 30.531 22.792 1.00 0.00 H new ATOM 0 HE21 GLN A 47 21.887 32.080 22.279 1.00 0.00 H new ATOM 0 HE22 GLN A 47 22.045 33.719 22.918 1.00 0.00 H new