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 Set 1.1: A 32 HIS : no HD1:sc= -0.404 X(o=0.54,f=0.61) USER MOD Set 1.2: A 46 LYS NZ :NH3+ -138:sc= 0.949 (180deg=-0.646) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 116:sc= 0.259 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0.0729 USER MOD Single : A 33 LYS NZ :NH3+ -150:sc= 0.276! (180deg=-2.14!) USER MOD Single : A 35 ASN : amide:sc= -0.914 K(o=-0.91,f=-3.1!) USER MOD Single : A 38 TYR OH : rot -126:sc= 1.05 USER MOD Single : A 39 ASN : amide:sc= -0.177 K(o=-0.18,f=-5.9!) USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD Single : A 47 GLN : amide:sc= -0.787 K(o=-0.79,f=-1.9) USER MOD ----------------------------------------------------------------- ATOM 39 N CYS A 4 30.839 26.510 31.025 1.00 0.00 N ATOM 40 CA CYS A 4 30.602 25.120 30.669 1.00 0.00 C ATOM 41 C CYS A 4 30.563 24.855 29.162 1.00 0.00 C ATOM 42 O CYS A 4 29.902 25.562 28.406 1.00 0.00 O ATOM 43 CB CYS A 4 29.327 24.715 31.371 1.00 0.00 C ATOM 44 SG CYS A 4 28.713 23.042 31.037 1.00 0.00 S ATOM 0 HA CYS A 4 31.442 24.508 30.996 1.00 0.00 H new ATOM 0 HB2 CYS A 4 29.484 24.812 32.445 1.00 0.00 H new ATOM 0 HB3 CYS A 4 28.547 25.425 31.097 1.00 0.00 H new ATOM 49 N ARG A 5 31.287 23.821 28.715 1.00 0.00 N ATOM 50 CA ARG A 5 31.390 23.463 27.299 1.00 0.00 C ATOM 51 C ARG A 5 30.438 22.366 26.861 1.00 0.00 C ATOM 52 O ARG A 5 29.927 21.577 27.650 1.00 0.00 O ATOM 53 CB ARG A 5 32.811 23.146 26.877 1.00 0.00 C ATOM 54 CG ARG A 5 33.407 21.988 27.620 1.00 0.00 C ATOM 55 CD ARG A 5 34.821 21.784 27.090 1.00 0.00 C ATOM 56 NE ARG A 5 35.823 22.054 28.102 1.00 0.00 N ATOM 57 CZ ARG A 5 37.092 22.304 27.883 1.00 0.00 C ATOM 58 NH1 ARG A 5 37.686 22.203 26.730 1.00 0.00 N ATOM 59 NH2 ARG A 5 37.753 22.708 28.910 1.00 0.00 N ATOM 0 H ARG A 5 31.820 23.207 29.331 1.00 0.00 H new ATOM 0 HA ARG A 5 31.076 24.365 26.774 1.00 0.00 H new ATOM 0 HB2 ARG A 5 32.825 22.929 25.809 1.00 0.00 H new ATOM 0 HB3 ARG A 5 33.434 24.027 27.032 1.00 0.00 H new ATOM 0 HG2 ARG A 5 33.424 22.188 28.691 1.00 0.00 H new ATOM 0 HG3 ARG A 5 32.809 21.089 27.473 1.00 0.00 H new ATOM 0 HD2 ARG A 5 34.931 20.759 26.735 1.00 0.00 H new ATOM 0 HD3 ARG A 5 34.985 22.438 26.233 1.00 0.00 H new ATOM 0 HE ARG A 5 35.513 22.049 29.074 1.00 0.00 H new ATOM 0 HH11 ARG A 5 37.158 21.910 25.908 1.00 0.00 H new ATOM 0 HH12 ARG A 5 38.680 22.417 26.648 1.00 0.00 H new ATOM 0 HH21 ARG A 5 37.284 22.812 29.810 1.00 0.00 H new ATOM 0 HH22 ARG A 5 38.746 22.924 28.825 1.00 0.00 H new ATOM 73 N CYS A 6 30.244 22.402 25.557 1.00 0.00 N ATOM 74 CA CYS A 6 29.363 21.554 24.782 1.00 0.00 C ATOM 75 C CYS A 6 29.975 20.181 24.428 1.00 0.00 C ATOM 76 O CYS A 6 31.113 19.877 24.768 1.00 0.00 O ATOM 77 CB CYS A 6 28.968 22.323 23.514 1.00 0.00 C ATOM 78 SG CYS A 6 28.538 24.061 23.519 1.00 0.00 S ATOM 0 H CYS A 6 30.735 23.075 24.969 1.00 0.00 H new ATOM 0 HA CYS A 6 28.489 21.323 25.390 1.00 0.00 H new ATOM 0 HB2 CYS A 6 29.797 22.212 22.815 1.00 0.00 H new ATOM 0 HB3 CYS A 6 28.116 21.795 23.085 1.00 0.00 H new ATOM 218 N LEU A 18 35.306 28.231 27.414 1.00 0.00 N ATOM 219 CA LEU A 18 33.992 27.986 27.951 1.00 0.00 C ATOM 220 C LEU A 18 33.037 29.156 27.654 1.00 0.00 C ATOM 221 O LEU A 18 32.572 29.841 28.558 1.00 0.00 O ATOM 222 CB LEU A 18 34.146 27.628 29.428 1.00 0.00 C ATOM 223 CG LEU A 18 34.875 26.294 29.568 1.00 0.00 C ATOM 224 CD1 LEU A 18 35.378 26.216 30.969 1.00 0.00 C ATOM 225 CD2 LEU A 18 33.867 25.197 29.355 1.00 0.00 C ATOM 0 HA LEU A 18 33.513 27.138 27.462 1.00 0.00 H new ATOM 0 HB2 LEU A 18 34.701 28.411 29.945 1.00 0.00 H new ATOM 0 HB3 LEU A 18 33.165 27.567 29.900 1.00 0.00 H new ATOM 0 HG LEU A 18 35.693 26.200 28.854 1.00 0.00 H new ATOM 0 HD11 LEU A 18 35.908 25.274 31.114 1.00 0.00 H new ATOM 0 HD12 LEU A 18 36.057 27.047 31.159 1.00 0.00 H new ATOM 0 HD13 LEU A 18 34.537 26.269 31.661 1.00 0.00 H new ATOM 0 HD21 LEU A 18 34.358 24.228 29.449 1.00 0.00 H new ATOM 0 HD22 LEU A 18 33.078 25.278 30.103 1.00 0.00 H new ATOM 0 HD23 LEU A 18 33.434 25.289 28.359 1.00 0.00 H new ATOM 237 N SER A 19 32.778 29.375 26.360 1.00 0.00 N ATOM 238 CA SER A 19 31.849 30.396 25.843 1.00 0.00 C ATOM 239 C SER A 19 30.411 29.997 26.228 1.00 0.00 C ATOM 240 O SER A 19 29.510 30.829 26.320 1.00 0.00 O ATOM 241 CB SER A 19 32.006 30.485 24.326 1.00 0.00 C ATOM 242 OG SER A 19 31.423 31.662 23.811 1.00 0.00 O ATOM 0 H SER A 19 33.220 28.832 25.618 1.00 0.00 H new ATOM 0 HA SER A 19 32.068 31.374 26.272 1.00 0.00 H new ATOM 0 HB2 SER A 19 33.065 30.459 24.067 1.00 0.00 H new ATOM 0 HB3 SER A 19 31.543 29.615 23.860 1.00 0.00 H new ATOM 0 HG SER A 19 31.543 31.688 22.839 1.00 0.00 H new ATOM 248 N GLY A 20 30.204 28.686 26.419 1.00 0.00 N ATOM 249 CA GLY A 20 28.955 28.081 26.848 1.00 0.00 C ATOM 250 C GLY A 20 28.840 28.314 28.358 1.00 0.00 C ATOM 251 O GLY A 20 29.831 28.520 29.069 1.00 0.00 O ATOM 0 H GLY A 20 30.941 27.997 26.270 1.00 0.00 H new ATOM 0 HA2 GLY A 20 28.110 28.527 26.323 1.00 0.00 H new ATOM 0 HA3 GLY A 20 28.945 27.015 26.620 1.00 0.00 H new ATOM 255 N THR A 21 27.628 28.215 28.880 1.00 0.00 N ATOM 256 CA THR A 21 27.344 28.468 30.281 1.00 0.00 C ATOM 257 C THR A 21 26.328 27.500 30.827 1.00 0.00 C ATOM 258 O THR A 21 25.387 27.120 30.128 1.00 0.00 O ATOM 259 CB THR A 21 26.718 29.878 30.371 1.00 0.00 C ATOM 260 OG1 THR A 21 27.562 30.849 29.798 1.00 0.00 O ATOM 261 CG2 THR A 21 26.420 30.419 31.757 1.00 0.00 C ATOM 0 H THR A 21 26.806 27.954 28.336 1.00 0.00 H new ATOM 0 HA THR A 21 28.268 28.368 30.850 1.00 0.00 H new ATOM 0 HB THR A 21 25.775 29.722 29.848 1.00 0.00 H new ATOM 0 HG1 THR A 21 27.120 31.248 29.020 1.00 0.00 H new ATOM 0 HG21 THR A 21 25.984 31.415 31.673 1.00 0.00 H new ATOM 0 HG22 THR A 21 25.717 29.757 32.263 1.00 0.00 H new ATOM 0 HG23 THR A 21 27.344 30.475 32.332 1.00 0.00 H new ATOM 269 N VAL A 22 26.523 27.064 32.067 1.00 0.00 N ATOM 270 CA VAL A 22 25.599 26.197 32.741 1.00 0.00 C ATOM 271 C VAL A 22 24.682 27.078 33.559 1.00 0.00 C ATOM 272 O VAL A 22 25.053 28.067 34.200 1.00 0.00 O ATOM 273 CB VAL A 22 26.191 25.035 33.499 1.00 0.00 C ATOM 274 CG1 VAL A 22 27.317 25.434 34.363 1.00 0.00 C ATOM 275 CG2 VAL A 22 25.090 24.351 34.307 1.00 0.00 C ATOM 0 H VAL A 22 27.339 27.312 32.627 1.00 0.00 H new ATOM 0 HA VAL A 22 25.034 25.650 31.987 1.00 0.00 H new ATOM 0 HB VAL A 22 26.604 24.333 32.774 1.00 0.00 H new ATOM 0 HG11 VAL A 22 27.704 24.558 34.884 1.00 0.00 H new ATOM 0 HG12 VAL A 22 28.107 25.871 33.752 1.00 0.00 H new ATOM 0 HG13 VAL A 22 26.974 26.168 35.092 1.00 0.00 H new ATOM 0 HG21 VAL A 22 25.512 23.510 34.857 1.00 0.00 H new ATOM 0 HG22 VAL A 22 24.658 25.064 35.009 1.00 0.00 H new ATOM 0 HG23 VAL A 22 24.314 23.990 33.632 1.00 0.00 H new ATOM 285 N TRP A 23 23.446 26.668 33.453 1.00 0.00 N ATOM 286 CA TRP A 23 22.253 27.203 34.047 1.00 0.00 C ATOM 287 C TRP A 23 21.706 26.062 34.844 1.00 0.00 C ATOM 288 O TRP A 23 21.493 24.943 34.383 1.00 0.00 O ATOM 289 CB TRP A 23 21.273 27.671 32.986 1.00 0.00 C ATOM 290 CG TRP A 23 21.915 28.391 31.858 1.00 0.00 C ATOM 291 CD1 TRP A 23 22.410 27.796 30.750 1.00 0.00 C ATOM 292 CD2 TRP A 23 22.272 29.798 31.774 1.00 0.00 C ATOM 293 NE1 TRP A 23 23.050 28.747 29.985 1.00 0.00 N ATOM 294 CE2 TRP A 23 22.966 29.993 30.555 1.00 0.00 C ATOM 295 CE3 TRP A 23 22.102 30.932 32.599 1.00 0.00 C ATOM 296 CZ2 TRP A 23 23.430 31.243 30.164 1.00 0.00 C ATOM 297 CZ3 TRP A 23 22.501 32.215 32.172 1.00 0.00 C ATOM 298 CH2 TRP A 23 23.151 32.372 30.936 1.00 0.00 C ATOM 0 H TRP A 23 23.228 25.853 32.879 1.00 0.00 H new ATOM 0 HA TRP A 23 22.445 28.082 34.663 1.00 0.00 H new ATOM 0 HB2 TRP A 23 20.734 26.808 32.595 1.00 0.00 H new ATOM 0 HB3 TRP A 23 20.534 28.325 33.449 1.00 0.00 H new ATOM 0 HD1 TRP A 23 22.319 26.748 30.505 1.00 0.00 H new ATOM 0 HE1 TRP A 23 23.527 28.550 29.105 1.00 0.00 H new ATOM 0 HE3 TRP A 23 21.658 30.814 33.576 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 24.010 31.342 29.258 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 22.307 33.076 32.794 1.00 0.00 H new ATOM 0 HH2 TRP A 23 23.431 33.355 30.587 1.00 0.00 H new ATOM 309 N VAL A 24 21.624 26.347 36.113 1.00 0.00 N ATOM 310 CA VAL A 24 21.189 25.400 37.096 1.00 0.00 C ATOM 311 C VAL A 24 19.688 25.521 37.250 1.00 0.00 C ATOM 312 O VAL A 24 19.129 26.610 37.112 1.00 0.00 O ATOM 313 CB VAL A 24 22.003 25.685 38.344 1.00 0.00 C ATOM 314 CG1 VAL A 24 21.373 24.936 39.532 1.00 0.00 C ATOM 315 CG2 VAL A 24 23.511 25.661 37.966 1.00 0.00 C ATOM 0 H VAL A 24 21.862 27.261 36.498 1.00 0.00 H new ATOM 0 HA VAL A 24 21.359 24.357 36.829 1.00 0.00 H new ATOM 0 HB VAL A 24 21.968 26.687 38.771 1.00 0.00 H new ATOM 0 HG11 VAL A 24 21.951 25.134 40.435 1.00 0.00 H new ATOM 0 HG12 VAL A 24 20.348 25.278 39.675 1.00 0.00 H new ATOM 0 HG13 VAL A 24 21.374 23.865 39.329 1.00 0.00 H new ATOM 0 HG21 VAL A 24 24.112 25.864 38.853 1.00 0.00 H new ATOM 0 HG22 VAL A 24 23.771 24.680 37.569 1.00 0.00 H new ATOM 0 HG23 VAL A 24 23.709 26.422 37.211 1.00 0.00 H new ATOM 325 N GLY A 25 19.034 24.387 37.479 1.00 0.00 N ATOM 326 CA GLY A 25 17.590 24.368 37.607 1.00 0.00 C ATOM 327 C GLY A 25 16.851 24.383 36.239 1.00 0.00 C ATOM 328 O GLY A 25 15.824 23.717 36.102 1.00 0.00 O ATOM 0 H GLY A 25 19.482 23.476 37.579 1.00 0.00 H new ATOM 0 HA2 GLY A 25 17.293 23.479 38.163 1.00 0.00 H new ATOM 0 HA3 GLY A 25 17.273 25.231 38.193 1.00 0.00 H new ATOM 332 N SER A 26 17.386 25.094 35.227 1.00 0.00 N ATOM 333 CA SER A 26 16.916 25.225 33.824 1.00 0.00 C ATOM 334 C SER A 26 17.759 26.220 33.012 1.00 0.00 C ATOM 335 O SER A 26 18.271 27.195 33.561 1.00 0.00 O ATOM 336 CB SER A 26 15.448 25.696 33.772 1.00 0.00 C ATOM 337 OG SER A 26 15.042 26.357 32.573 1.00 0.00 O ATOM 0 H SER A 26 18.233 25.642 35.379 1.00 0.00 H new ATOM 0 HA SER A 26 17.015 24.232 33.385 1.00 0.00 H new ATOM 0 HB2 SER A 26 14.804 24.829 33.921 1.00 0.00 H new ATOM 0 HB3 SER A 26 15.274 26.370 34.611 1.00 0.00 H new ATOM 0 HG SER A 26 14.098 26.612 32.643 1.00 0.00 H new ATOM 343 N CYS A 27 17.819 26.019 31.692 1.00 0.00 N ATOM 344 CA CYS A 27 18.511 26.870 30.702 1.00 0.00 C ATOM 345 C CYS A 27 17.922 28.284 30.672 1.00 0.00 C ATOM 346 O CYS A 27 16.801 28.546 31.118 1.00 0.00 O ATOM 347 CB CYS A 27 18.381 26.238 29.300 1.00 0.00 C ATOM 348 SG CYS A 27 19.494 26.801 27.982 1.00 0.00 S ATOM 0 H CYS A 27 17.364 25.217 31.256 1.00 0.00 H new ATOM 0 HA CYS A 27 19.560 26.940 30.991 1.00 0.00 H new ATOM 0 HB2 CYS A 27 18.516 25.162 29.409 1.00 0.00 H new ATOM 0 HB3 CYS A 27 17.358 26.398 28.959 1.00 0.00 H new ATOM 353 N ALA A 28 18.722 29.197 30.128 1.00 0.00 N ATOM 354 CA ALA A 28 18.386 30.592 29.927 1.00 0.00 C ATOM 355 C ALA A 28 17.473 30.725 28.698 1.00 0.00 C ATOM 356 O ALA A 28 17.791 30.215 27.626 1.00 0.00 O ATOM 357 CB ALA A 28 19.707 31.337 29.760 1.00 0.00 C ATOM 0 H ALA A 28 19.662 28.969 29.803 1.00 0.00 H new ATOM 0 HA ALA A 28 17.836 31.015 30.768 1.00 0.00 H new ATOM 0 HB1 ALA A 28 19.509 32.398 29.605 1.00 0.00 H new ATOM 0 HB2 ALA A 28 20.313 31.208 30.657 1.00 0.00 H new ATOM 0 HB3 ALA A 28 20.243 30.938 28.899 1.00 0.00 H new ATOM 363 N SER A 29 16.384 31.476 28.851 1.00 0.00 N ATOM 364 CA SER A 29 15.289 31.763 27.906 1.00 0.00 C ATOM 365 C SER A 29 15.612 31.725 26.405 1.00 0.00 C ATOM 366 O SER A 29 14.904 31.076 25.640 1.00 0.00 O ATOM 367 CB SER A 29 14.685 33.129 28.266 1.00 0.00 C ATOM 368 OG SER A 29 14.545 33.245 29.674 1.00 0.00 O ATOM 0 H SER A 29 16.223 31.955 29.737 1.00 0.00 H new ATOM 0 HA SER A 29 14.595 30.932 28.033 1.00 0.00 H new ATOM 0 HB2 SER A 29 15.323 33.928 27.889 1.00 0.00 H new ATOM 0 HB3 SER A 29 13.713 33.244 27.785 1.00 0.00 H new ATOM 0 HG SER A 29 14.161 34.119 29.894 1.00 0.00 H new ATOM 374 N GLY A 30 16.672 32.419 25.979 1.00 0.00 N ATOM 375 CA GLY A 30 17.087 32.534 24.573 1.00 0.00 C ATOM 376 C GLY A 30 18.195 31.592 24.094 1.00 0.00 C ATOM 377 O GLY A 30 18.697 31.761 22.984 1.00 0.00 O ATOM 0 H GLY A 30 17.282 32.930 26.617 1.00 0.00 H new ATOM 0 HA2 GLY A 30 16.210 32.371 23.947 1.00 0.00 H new ATOM 0 HA3 GLY A 30 17.416 33.559 24.400 1.00 0.00 H new ATOM 381 N TRP A 31 18.669 30.681 24.939 1.00 0.00 N ATOM 382 CA TRP A 31 19.727 29.716 24.613 1.00 0.00 C ATOM 383 C TRP A 31 19.137 28.328 24.315 1.00 0.00 C ATOM 384 O TRP A 31 17.922 28.129 24.315 1.00 0.00 O ATOM 385 CB TRP A 31 20.726 29.591 25.770 1.00 0.00 C ATOM 386 CG TRP A 31 21.440 30.801 26.303 1.00 0.00 C ATOM 387 CD1 TRP A 31 20.948 32.040 26.540 1.00 0.00 C ATOM 388 CD2 TRP A 31 22.846 30.884 26.667 1.00 0.00 C ATOM 389 NE1 TRP A 31 21.963 32.878 26.959 1.00 0.00 N ATOM 390 CE2 TRP A 31 23.169 32.229 26.977 1.00 0.00 C ATOM 391 CE3 TRP A 31 23.900 29.959 26.721 1.00 0.00 C ATOM 392 CZ2 TRP A 31 24.481 32.640 27.231 1.00 0.00 C ATOM 393 CZ3 TRP A 31 25.204 30.339 27.078 1.00 0.00 C ATOM 394 CH2 TRP A 31 25.510 31.683 27.307 1.00 0.00 C ATOM 0 H TRP A 31 18.323 30.587 25.894 1.00 0.00 H new ATOM 0 HA TRP A 31 20.240 30.087 23.726 1.00 0.00 H new ATOM 0 HB2 TRP A 31 20.193 29.139 26.606 1.00 0.00 H new ATOM 0 HB3 TRP A 31 21.490 28.879 25.458 1.00 0.00 H new ATOM 0 HD1 TRP A 31 19.915 32.330 26.419 1.00 0.00 H new ATOM 0 HE1 TRP A 31 21.831 33.855 27.221 1.00 0.00 H new ATOM 0 HE3 TRP A 31 23.703 28.925 26.481 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 24.704 33.688 27.368 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 25.974 29.588 27.176 1.00 0.00 H new ATOM 0 HH2 TRP A 31 26.521 31.983 27.539 1.00 0.00 H new ATOM 405 N HIS A 32 20.001 27.346 24.017 1.00 0.00 N ATOM 406 CA HIS A 32 19.559 25.966 23.774 1.00 0.00 C ATOM 407 C HIS A 32 20.676 25.004 24.149 1.00 0.00 C ATOM 408 O HIS A 32 21.850 25.406 24.223 1.00 0.00 O ATOM 409 CB HIS A 32 19.171 25.692 22.306 1.00 0.00 C ATOM 410 CG HIS A 32 18.319 26.722 21.621 1.00 0.00 C ATOM 411 ND1 HIS A 32 16.964 26.657 21.383 1.00 0.00 N ATOM 412 CD2 HIS A 32 18.780 27.892 21.093 1.00 0.00 C ATOM 413 CE1 HIS A 32 16.616 27.771 20.717 1.00 0.00 C ATOM 414 NE2 HIS A 32 17.701 28.527 20.483 1.00 0.00 N ATOM 0 H HIS A 32 21.009 27.482 23.939 1.00 0.00 H new ATOM 0 HA HIS A 32 18.669 25.819 24.386 1.00 0.00 H new ATOM 0 HB2 HIS A 32 20.089 25.574 21.730 1.00 0.00 H new ATOM 0 HB3 HIS A 32 18.645 24.738 22.267 1.00 0.00 H new ATOM 0 HD2 HIS A 32 19.795 28.259 21.139 1.00 0.00 H new ATOM 0 HE1 HIS A 32 15.610 28.022 20.414 1.00 0.00 H new ATOM 0 HE2 HIS A 32 17.729 29.401 19.958 1.00 0.00 H new ATOM 422 N LYS A 33 20.307 23.736 24.299 1.00 0.00 N ATOM 423 CA LYS A 33 21.213 22.631 24.599 1.00 0.00 C ATOM 424 C LYS A 33 22.260 22.424 23.536 1.00 0.00 C ATOM 425 O LYS A 33 21.953 22.157 22.381 1.00 0.00 O ATOM 426 CB LYS A 33 20.461 21.301 24.760 1.00 0.00 C ATOM 427 CG LYS A 33 20.534 20.854 26.195 1.00 0.00 C ATOM 428 CD LYS A 33 19.601 21.787 26.960 1.00 0.00 C ATOM 429 CE LYS A 33 19.555 21.270 28.363 1.00 0.00 C ATOM 430 NZ LYS A 33 18.909 19.945 28.409 1.00 0.00 N ATOM 0 H LYS A 33 19.335 23.438 24.212 1.00 0.00 H new ATOM 0 HA LYS A 33 21.694 22.917 25.534 1.00 0.00 H new ATOM 0 HB2 LYS A 33 19.421 21.420 24.458 1.00 0.00 H new ATOM 0 HB3 LYS A 33 20.897 20.543 24.109 1.00 0.00 H new ATOM 0 HG2 LYS A 33 20.222 19.815 26.299 1.00 0.00 H new ATOM 0 HG3 LYS A 33 21.553 20.920 26.575 1.00 0.00 H new ATOM 0 HD2 LYS A 33 19.969 22.813 26.935 1.00 0.00 H new ATOM 0 HD3 LYS A 33 18.606 21.794 26.515 1.00 0.00 H new ATOM 0 HE2 LYS A 33 20.566 21.201 28.764 1.00 0.00 H new ATOM 0 HE3 LYS A 33 19.008 21.969 28.996 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 18.434 19.822 29.326 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 18.209 19.873 27.643 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 19.629 19.204 28.290 1.00 0.00 H new ATOM 444 N CYS A 34 23.502 22.573 23.953 1.00 0.00 N ATOM 445 CA CYS A 34 24.639 22.350 23.099 1.00 0.00 C ATOM 446 C CYS A 34 25.107 20.877 23.252 1.00 0.00 C ATOM 447 O CYS A 34 26.147 20.525 22.692 1.00 0.00 O ATOM 448 CB CYS A 34 25.673 23.402 23.492 1.00 0.00 C ATOM 449 SG CYS A 34 26.936 23.813 22.275 1.00 0.00 S ATOM 0 H CYS A 34 23.746 22.855 24.902 1.00 0.00 H new ATOM 0 HA CYS A 34 24.428 22.467 22.036 1.00 0.00 H new ATOM 0 HB2 CYS A 34 25.141 24.318 23.749 1.00 0.00 H new ATOM 0 HB3 CYS A 34 26.175 23.060 24.397 1.00 0.00 H new ATOM 454 N ASN A 35 24.399 20.003 24.013 1.00 0.00 N ATOM 455 CA ASN A 35 24.813 18.594 24.142 1.00 0.00 C ATOM 456 C ASN A 35 23.661 17.662 24.552 1.00 0.00 C ATOM 457 O ASN A 35 22.581 18.122 24.927 1.00 0.00 O ATOM 458 CB ASN A 35 26.029 18.489 25.083 1.00 0.00 C ATOM 459 CG ASN A 35 25.819 19.053 26.464 1.00 0.00 C ATOM 460 OD1 ASN A 35 25.272 20.122 26.680 1.00 0.00 O ATOM 461 ND2 ASN A 35 26.243 18.322 27.452 1.00 0.00 N ATOM 0 H ASN A 35 23.557 20.248 24.534 1.00 0.00 H new ATOM 0 HA ASN A 35 25.114 18.242 23.155 1.00 0.00 H new ATOM 0 HB2 ASN A 35 26.308 17.439 25.175 1.00 0.00 H new ATOM 0 HB3 ASN A 35 26.872 19.004 24.621 1.00 0.00 H new ATOM 0 HD21 ASN A 35 26.119 18.641 28.413 1.00 0.00 H new ATOM 0 HD22 ASN A 35 26.700 17.429 27.266 1.00 0.00 H new ATOM 468 N ASP A 36 23.916 16.352 24.455 1.00 0.00 N ATOM 469 CA ASP A 36 22.992 15.270 24.838 1.00 0.00 C ATOM 470 C ASP A 36 22.712 15.243 26.336 1.00 0.00 C ATOM 471 O ASP A 36 21.575 15.117 26.780 1.00 0.00 O ATOM 472 CB ASP A 36 23.582 13.923 24.404 1.00 0.00 C ATOM 473 CG ASP A 36 22.607 12.771 24.667 1.00 0.00 C ATOM 474 OD1 ASP A 36 21.637 12.650 23.888 1.00 0.00 O ATOM 475 OD2 ASP A 36 22.847 12.027 25.650 1.00 0.00 O ATOM 0 H ASP A 36 24.803 16.000 24.095 1.00 0.00 H new ATOM 0 HA ASP A 36 22.043 15.455 24.334 1.00 0.00 H new ATOM 0 HB2 ASP A 36 23.828 13.958 23.343 1.00 0.00 H new ATOM 0 HB3 ASP A 36 24.513 13.743 24.941 1.00 0.00 H new ATOM 480 N GLU A 37 23.798 15.314 27.093 1.00 0.00 N ATOM 481 CA GLU A 37 23.850 15.371 28.541 1.00 0.00 C ATOM 482 C GLU A 37 23.774 16.854 28.967 1.00 0.00 C ATOM 483 O GLU A 37 23.683 17.741 28.117 1.00 0.00 O ATOM 484 CB GLU A 37 25.074 14.592 29.043 1.00 0.00 C ATOM 485 CG GLU A 37 26.393 15.085 28.447 1.00 0.00 C ATOM 486 CD GLU A 37 27.594 14.139 28.714 1.00 0.00 C ATOM 487 OE1 GLU A 37 27.403 12.898 28.819 1.00 0.00 O ATOM 488 OE2 GLU A 37 28.732 14.654 28.792 1.00 0.00 O ATOM 0 H GLU A 37 24.730 15.335 26.679 1.00 0.00 H new ATOM 0 HA GLU A 37 23.000 14.878 29.013 1.00 0.00 H new ATOM 0 HB2 GLU A 37 25.124 14.668 30.129 1.00 0.00 H new ATOM 0 HB3 GLU A 37 24.947 13.536 28.803 1.00 0.00 H new ATOM 0 HG2 GLU A 37 26.271 15.207 27.371 1.00 0.00 H new ATOM 0 HG3 GLU A 37 26.620 16.069 28.856 1.00 0.00 H new ATOM 495 N TYR A 38 23.843 17.202 30.253 1.00 0.00 N ATOM 496 CA TYR A 38 23.723 18.595 30.690 1.00 0.00 C ATOM 497 C TYR A 38 24.629 18.863 31.873 1.00 0.00 C ATOM 498 O TYR A 38 25.494 19.736 31.815 1.00 0.00 O ATOM 499 CB TYR A 38 22.278 18.881 31.112 1.00 0.00 C ATOM 500 CG TYR A 38 21.280 17.923 30.588 1.00 0.00 C ATOM 501 CD1 TYR A 38 20.995 16.775 31.335 1.00 0.00 C ATOM 502 CD2 TYR A 38 20.903 18.071 29.254 1.00 0.00 C ATOM 503 CE1 TYR A 38 20.386 15.690 30.695 1.00 0.00 C ATOM 504 CE2 TYR A 38 20.272 16.991 28.616 1.00 0.00 C ATOM 505 CZ TYR A 38 20.039 15.786 29.327 1.00 0.00 C ATOM 506 OH TYR A 38 19.641 14.681 28.651 1.00 0.00 O ATOM 0 H TYR A 38 23.982 16.536 31.013 1.00 0.00 H new ATOM 0 HA TYR A 38 24.011 19.239 29.859 1.00 0.00 H new ATOM 0 HB2 TYR A 38 22.225 18.881 32.201 1.00 0.00 H new ATOM 0 HB3 TYR A 38 22.008 19.884 30.780 1.00 0.00 H new ATOM 0 HD1 TYR A 38 21.240 16.727 32.386 1.00 0.00 H new ATOM 0 HD2 TYR A 38 21.092 18.993 28.725 1.00 0.00 H new ATOM 0 HE1 TYR A 38 20.182 14.782 31.244 1.00 0.00 H new ATOM 0 HE2 TYR A 38 19.964 17.078 27.584 1.00 0.00 H new ATOM 0 HH TYR A 38 20.190 14.574 27.847 1.00 0.00 H new ATOM 516 N ASN A 39 24.374 18.106 32.948 1.00 0.00 N ATOM 517 CA ASN A 39 25.033 18.166 34.235 1.00 0.00 C ATOM 518 C ASN A 39 24.384 17.290 35.306 1.00 0.00 C ATOM 519 O ASN A 39 23.313 16.723 35.132 1.00 0.00 O ATOM 520 CB ASN A 39 25.123 19.622 34.745 1.00 0.00 C ATOM 521 CG ASN A 39 26.550 19.981 35.088 1.00 0.00 C ATOM 522 OD1 ASN A 39 27.124 19.473 36.032 1.00 0.00 O ATOM 523 ND2 ASN A 39 27.160 20.838 34.315 1.00 0.00 N ATOM 0 H ASN A 39 23.649 17.389 32.927 1.00 0.00 H new ATOM 0 HA ASN A 39 26.033 17.768 34.063 1.00 0.00 H new ATOM 0 HB2 ASN A 39 24.745 20.303 33.983 1.00 0.00 H new ATOM 0 HB3 ASN A 39 24.491 19.744 35.624 1.00 0.00 H new ATOM 0 HD21 ASN A 39 28.131 21.090 34.499 1.00 0.00 H new ATOM 0 HD22 ASN A 39 26.665 21.256 33.527 1.00 0.00 H new ATOM 530 N ILE A 40 25.062 17.287 36.450 1.00 0.00 N ATOM 531 CA ILE A 40 24.775 16.652 37.721 1.00 0.00 C ATOM 532 C ILE A 40 23.348 16.896 38.237 1.00 0.00 C ATOM 533 O ILE A 40 22.685 16.048 38.829 1.00 0.00 O ATOM 534 CB ILE A 40 25.807 17.285 38.689 1.00 0.00 C ATOM 535 CG1 ILE A 40 25.784 16.737 40.111 1.00 0.00 C ATOM 536 CG2 ILE A 40 25.584 18.789 38.844 1.00 0.00 C ATOM 537 CD1 ILE A 40 25.892 15.220 40.045 1.00 0.00 C ATOM 0 H ILE A 40 25.942 17.800 36.508 1.00 0.00 H new ATOM 0 HA ILE A 40 24.845 15.568 37.631 1.00 0.00 H new ATOM 0 HB ILE A 40 26.758 17.036 38.218 1.00 0.00 H new ATOM 0 HG12 ILE A 40 26.610 17.151 40.690 1.00 0.00 H new ATOM 0 HG13 ILE A 40 24.863 17.030 40.615 1.00 0.00 H new ATOM 0 HG21 ILE A 40 26.326 19.198 39.530 1.00 0.00 H new ATOM 0 HG22 ILE A 40 25.682 19.273 37.872 1.00 0.00 H new ATOM 0 HG23 ILE A 40 24.585 18.970 39.241 1.00 0.00 H new ATOM 0 HD11 ILE A 40 25.877 14.810 41.055 1.00 0.00 H new ATOM 0 HD12 ILE A 40 25.051 14.820 39.478 1.00 0.00 H new ATOM 0 HD13 ILE A 40 26.825 14.943 39.554 1.00 0.00 H new ATOM 549 N ALA A 41 22.935 18.128 37.986 1.00 0.00 N ATOM 550 CA ALA A 41 21.703 18.775 38.349 1.00 0.00 C ATOM 551 C ALA A 41 21.209 19.725 37.250 1.00 0.00 C ATOM 552 O ALA A 41 20.066 19.703 36.801 1.00 0.00 O ATOM 553 CB ALA A 41 22.038 19.594 39.609 1.00 0.00 C ATOM 0 H ALA A 41 23.533 18.766 37.460 1.00 0.00 H new ATOM 0 HA ALA A 41 20.914 18.040 38.507 1.00 0.00 H new ATOM 0 HB1 ALA A 41 21.146 20.119 39.949 1.00 0.00 H new ATOM 0 HB2 ALA A 41 22.387 18.925 40.395 1.00 0.00 H new ATOM 0 HB3 ALA A 41 22.818 20.318 39.375 1.00 0.00 H new ATOM 559 N TYR A 42 22.152 20.591 36.883 1.00 0.00 N ATOM 560 CA TYR A 42 22.147 21.689 35.945 1.00 0.00 C ATOM 561 C TYR A 42 22.062 21.318 34.471 1.00 0.00 C ATOM 562 O TYR A 42 21.908 20.162 34.105 1.00 0.00 O ATOM 563 CB TYR A 42 23.471 22.410 36.088 1.00 0.00 C ATOM 564 CG TYR A 42 24.181 22.555 37.382 1.00 0.00 C ATOM 565 CD1 TYR A 42 23.474 22.550 38.576 1.00 0.00 C ATOM 566 CD2 TYR A 42 25.530 22.924 37.343 1.00 0.00 C ATOM 567 CE1 TYR A 42 24.129 22.848 39.763 1.00 0.00 C ATOM 568 CE2 TYR A 42 26.206 23.215 38.532 1.00 0.00 C ATOM 569 CZ TYR A 42 25.509 23.162 39.767 1.00 0.00 C ATOM 570 OH TYR A 42 26.107 23.493 40.939 1.00 0.00 O ATOM 0 H TYR A 42 23.075 20.516 37.311 1.00 0.00 H new ATOM 0 HA TYR A 42 21.253 22.263 36.189 1.00 0.00 H new ATOM 0 HB2 TYR A 42 24.166 21.916 35.409 1.00 0.00 H new ATOM 0 HB3 TYR A 42 23.315 23.419 35.707 1.00 0.00 H new ATOM 0 HD1 TYR A 42 22.420 22.316 38.582 1.00 0.00 H new ATOM 0 HD2 TYR A 42 26.048 22.984 36.397 1.00 0.00 H new ATOM 0 HE1 TYR A 42 23.580 22.840 40.693 1.00 0.00 H new ATOM 0 HE2 TYR A 42 27.253 23.479 38.511 1.00 0.00 H new ATOM 0 HH TYR A 42 27.056 23.681 40.781 1.00 0.00 H new ATOM 580 N GLU A 43 22.288 22.332 33.633 1.00 0.00 N ATOM 581 CA GLU A 43 22.319 22.197 32.189 1.00 0.00 C ATOM 582 C GLU A 43 23.257 23.152 31.454 1.00 0.00 C ATOM 583 O GLU A 43 23.186 24.375 31.574 1.00 0.00 O ATOM 584 CB GLU A 43 20.968 22.449 31.547 1.00 0.00 C ATOM 585 CG GLU A 43 19.769 21.532 31.815 1.00 0.00 C ATOM 586 CD GLU A 43 18.445 22.287 31.585 1.00 0.00 C ATOM 587 OE1 GLU A 43 18.387 23.115 30.646 1.00 0.00 O ATOM 588 OE2 GLU A 43 17.475 22.018 32.323 1.00 0.00 O ATOM 0 H GLU A 43 22.457 23.286 33.953 1.00 0.00 H new ATOM 0 HA GLU A 43 22.665 21.169 32.083 1.00 0.00 H new ATOM 0 HB2 GLU A 43 20.665 23.457 31.831 1.00 0.00 H new ATOM 0 HB3 GLU A 43 21.126 22.456 30.469 1.00 0.00 H new ATOM 0 HG2 GLU A 43 19.816 20.662 31.160 1.00 0.00 H new ATOM 0 HG3 GLU A 43 19.809 21.162 32.839 1.00 0.00 H new ATOM 595 N CYS A 44 24.092 22.567 30.607 1.00 0.00 N ATOM 596 CA CYS A 44 25.031 23.268 29.757 1.00 0.00 C ATOM 597 C CYS A 44 24.356 23.740 28.456 1.00 0.00 C ATOM 598 O CYS A 44 23.876 22.946 27.643 1.00 0.00 O ATOM 599 CB CYS A 44 26.205 22.329 29.480 1.00 0.00 C ATOM 600 SG CYS A 44 27.778 23.168 29.224 1.00 0.00 S ATOM 0 H CYS A 44 24.132 21.554 30.492 1.00 0.00 H new ATOM 0 HA CYS A 44 25.393 24.167 30.255 1.00 0.00 H new ATOM 0 HB2 CYS A 44 26.307 21.637 30.316 1.00 0.00 H new ATOM 0 HB3 CYS A 44 25.977 21.731 28.597 1.00 0.00 H new ATOM 605 N CYS A 45 24.269 25.052 28.266 1.00 0.00 N ATOM 606 CA CYS A 45 23.714 25.658 27.060 1.00 0.00 C ATOM 607 C CYS A 45 24.767 26.596 26.484 1.00 0.00 C ATOM 608 O CYS A 45 25.752 26.962 27.121 1.00 0.00 O ATOM 609 CB CYS A 45 22.401 26.408 27.311 1.00 0.00 C ATOM 610 SG CYS A 45 21.004 25.429 27.907 1.00 0.00 S ATOM 0 H CYS A 45 24.586 25.734 28.955 1.00 0.00 H new ATOM 0 HA CYS A 45 23.467 24.864 26.355 1.00 0.00 H new ATOM 0 HB2 CYS A 45 22.595 27.199 28.035 1.00 0.00 H new ATOM 0 HB3 CYS A 45 22.104 26.893 26.381 1.00 0.00 H new ATOM 615 N LYS A 46 24.526 27.031 25.256 1.00 0.00 N ATOM 616 CA LYS A 46 25.420 27.933 24.524 1.00 0.00 C ATOM 617 C LYS A 46 24.676 29.077 23.818 1.00 0.00 C ATOM 618 O LYS A 46 23.448 29.000 23.699 1.00 0.00 O ATOM 619 CB LYS A 46 26.370 27.072 23.678 1.00 0.00 C ATOM 620 CG LYS A 46 26.021 26.976 22.222 1.00 0.00 C ATOM 621 CD LYS A 46 24.670 26.341 22.052 1.00 0.00 C ATOM 622 CE LYS A 46 23.718 27.311 21.394 1.00 0.00 C ATOM 623 NZ LYS A 46 22.389 27.177 22.034 1.00 0.00 N ATOM 0 H LYS A 46 23.694 26.767 24.728 1.00 0.00 H new ATOM 0 HA LYS A 46 26.052 28.506 25.203 1.00 0.00 H new ATOM 0 HB2 LYS A 46 27.378 27.477 23.767 1.00 0.00 H new ATOM 0 HB3 LYS A 46 26.392 26.066 24.097 1.00 0.00 H new ATOM 0 HG2 LYS A 46 26.023 27.970 21.774 1.00 0.00 H new ATOM 0 HG3 LYS A 46 26.775 26.389 21.698 1.00 0.00 H new ATOM 0 HD2 LYS A 46 24.758 25.439 21.447 1.00 0.00 H new ATOM 0 HD3 LYS A 46 24.278 26.037 23.023 1.00 0.00 H new ATOM 0 HE2 LYS A 46 24.086 28.332 21.497 1.00 0.00 H new ATOM 0 HE3 LYS A 46 23.646 27.105 20.326 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 21.648 27.202 21.304 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 22.340 26.273 22.546 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 22.244 27.961 22.701 1.00 0.00 H new ATOM 637 N GLN A 47 25.421 30.062 23.326 1.00 0.00 N ATOM 638 CA GLN A 47 24.980 31.247 22.558 1.00 0.00 C ATOM 639 C GLN A 47 26.100 31.867 21.678 1.00 0.00 C ATOM 640 O GLN A 47 26.689 32.912 22.042 1.00 0.00 O ATOM 641 CB GLN A 47 24.279 32.238 23.510 1.00 0.00 C ATOM 642 CG GLN A 47 22.779 32.277 23.267 1.00 0.00 C ATOM 643 CD GLN A 47 22.064 33.456 23.915 1.00 0.00 C ATOM 644 OE1 GLN A 47 22.621 34.343 24.545 1.00 0.00 O ATOM 645 NE2 GLN A 47 20.760 33.504 23.816 1.00 0.00 N ATOM 0 H GLN A 47 26.432 30.063 23.459 1.00 0.00 H new ATOM 0 HA GLN A 47 24.245 30.934 21.816 1.00 0.00 H new ATOM 0 HB2 GLN A 47 24.474 31.951 24.543 1.00 0.00 H new ATOM 0 HB3 GLN A 47 24.697 33.235 23.372 1.00 0.00 H new ATOM 0 HG2 GLN A 47 22.598 32.305 22.192 1.00 0.00 H new ATOM 0 HG3 GLN A 47 22.339 31.352 23.640 1.00 0.00 H new ATOM 0 HE21 GLN A 47 20.261 32.781 23.298 1.00 0.00 H new ATOM 0 HE22 GLN A 47 20.243 34.265 24.257 1.00 0.00 H new