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= -0.682 X(o=0.16,f=0.26) USER MOD Set 1.2: A 46 LYS NZ :NH3+ -137:sc= 0.844 (180deg=-1.43) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 124:sc= 0.488 USER MOD Single : A 26 SER OG : rot 180:sc= -0.132 USER MOD Single : A 29 SER OG : rot 180:sc=-0.00531 USER MOD Single : A 33 LYS NZ :NH3+ 175:sc= -3.34! (180deg=-3.48!) USER MOD Single : A 35 ASN : amide:sc= -1.97 X(o=-2,f=-2.4!) USER MOD Single : A 38 TYR OH : rot 42:sc= 0.925 USER MOD Single : A 39 ASN : amide:sc= 0.221 K(o=0.22,f=-7.5!) USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD Single : A 47 GLN : amide:sc= -0.79 K(o=-0.79,f=-1.7) USER MOD ----------------------------------------------------------------- ATOM 39 N CYS A 4 30.824 26.005 31.128 1.00 0.00 N ATOM 40 CA CYS A 4 30.614 24.580 30.865 1.00 0.00 C ATOM 41 C CYS A 4 30.424 24.170 29.391 1.00 0.00 C ATOM 42 O CYS A 4 29.437 24.551 28.767 1.00 0.00 O ATOM 43 CB CYS A 4 29.424 24.120 31.672 1.00 0.00 C ATOM 44 SG CYS A 4 29.188 22.321 31.495 1.00 0.00 S ATOM 0 HA CYS A 4 31.544 24.093 31.158 1.00 0.00 H new ATOM 0 HB2 CYS A 4 29.570 24.372 32.722 1.00 0.00 H new ATOM 0 HB3 CYS A 4 28.528 24.644 31.340 1.00 0.00 H new ATOM 49 N ARG A 5 31.354 23.367 28.852 1.00 0.00 N ATOM 50 CA ARG A 5 31.396 22.876 27.476 1.00 0.00 C ATOM 51 C ARG A 5 30.287 21.872 27.198 1.00 0.00 C ATOM 52 O ARG A 5 29.398 21.573 27.986 1.00 0.00 O ATOM 53 CB ARG A 5 32.771 22.223 27.166 1.00 0.00 C ATOM 54 CG ARG A 5 33.811 23.195 26.666 1.00 0.00 C ATOM 55 CD ARG A 5 35.084 22.548 26.180 1.00 0.00 C ATOM 56 NE ARG A 5 35.710 21.748 27.216 1.00 0.00 N ATOM 57 CZ ARG A 5 36.960 21.747 27.616 1.00 0.00 C ATOM 58 NH1 ARG A 5 37.976 22.264 26.977 1.00 0.00 N ATOM 59 NH2 ARG A 5 37.130 21.188 28.765 1.00 0.00 N ATOM 0 H ARG A 5 32.142 23.026 29.403 1.00 0.00 H new ATOM 0 HA ARG A 5 31.248 23.739 26.827 1.00 0.00 H new ATOM 0 HB2 ARG A 5 33.144 21.739 28.069 1.00 0.00 H new ATOM 0 HB3 ARG A 5 32.631 21.441 26.420 1.00 0.00 H new ATOM 0 HG2 ARG A 5 33.382 23.781 25.853 1.00 0.00 H new ATOM 0 HG3 ARG A 5 34.055 23.892 27.468 1.00 0.00 H new ATOM 0 HD2 ARG A 5 34.866 21.919 25.317 1.00 0.00 H new ATOM 0 HD3 ARG A 5 35.779 23.318 25.846 1.00 0.00 H new ATOM 0 HE ARG A 5 35.093 21.096 27.701 1.00 0.00 H new ATOM 0 HH11 ARG A 5 37.833 22.723 26.077 1.00 0.00 H new ATOM 0 HH12 ARG A 5 38.912 22.209 27.378 1.00 0.00 H new ATOM 0 HH21 ARG A 5 36.331 20.802 29.267 1.00 0.00 H new ATOM 0 HH22 ARG A 5 38.064 21.132 29.172 1.00 0.00 H new ATOM 73 N CYS A 6 30.405 21.379 25.987 1.00 0.00 N ATOM 74 CA CYS A 6 29.615 20.380 25.322 1.00 0.00 C ATOM 75 C CYS A 6 30.514 19.479 24.451 1.00 0.00 C ATOM 76 O CYS A 6 31.705 19.755 24.306 1.00 0.00 O ATOM 77 CB CYS A 6 28.545 21.152 24.564 1.00 0.00 C ATOM 78 SG CYS A 6 29.011 22.525 23.487 1.00 0.00 S ATOM 0 H CYS A 6 31.149 21.713 25.375 1.00 0.00 H new ATOM 0 HA CYS A 6 29.129 19.680 26.001 1.00 0.00 H new ATOM 0 HB2 CYS A 6 27.998 20.433 23.954 1.00 0.00 H new ATOM 0 HB3 CYS A 6 27.844 21.543 25.302 1.00 0.00 H new ATOM 218 N LEU A 18 35.608 27.402 27.442 1.00 0.00 N ATOM 219 CA LEU A 18 34.201 27.115 27.641 1.00 0.00 C ATOM 220 C LEU A 18 33.245 28.028 26.866 1.00 0.00 C ATOM 221 O LEU A 18 32.727 28.990 27.417 1.00 0.00 O ATOM 222 CB LEU A 18 34.009 27.048 29.165 1.00 0.00 C ATOM 223 CG LEU A 18 34.809 25.823 29.647 1.00 0.00 C ATOM 224 CD1 LEU A 18 35.418 26.092 30.989 1.00 0.00 C ATOM 225 CD2 LEU A 18 33.880 24.639 29.667 1.00 0.00 C ATOM 0 HA LEU A 18 33.919 26.160 27.198 1.00 0.00 H new ATOM 0 HB2 LEU A 18 34.368 27.960 29.643 1.00 0.00 H new ATOM 0 HB3 LEU A 18 32.954 26.949 29.420 1.00 0.00 H new ATOM 0 HG LEU A 18 35.637 25.610 28.971 1.00 0.00 H new ATOM 0 HD11 LEU A 18 35.980 25.217 31.316 1.00 0.00 H new ATOM 0 HD12 LEU A 18 36.089 26.948 30.919 1.00 0.00 H new ATOM 0 HD13 LEU A 18 34.629 26.307 31.710 1.00 0.00 H new ATOM 0 HD21 LEU A 18 34.423 23.756 30.005 1.00 0.00 H new ATOM 0 HD22 LEU A 18 33.051 24.838 30.347 1.00 0.00 H new ATOM 0 HD23 LEU A 18 33.492 24.464 28.663 1.00 0.00 H new ATOM 237 N SER A 19 32.997 27.716 25.585 1.00 0.00 N ATOM 238 CA SER A 19 32.044 28.464 24.724 1.00 0.00 C ATOM 239 C SER A 19 30.583 28.120 25.070 1.00 0.00 C ATOM 240 O SER A 19 29.641 28.571 24.421 1.00 0.00 O ATOM 241 CB SER A 19 32.290 28.195 23.231 1.00 0.00 C ATOM 242 OG SER A 19 33.670 28.329 22.905 1.00 0.00 O ATOM 0 H SER A 19 33.449 26.936 25.107 1.00 0.00 H new ATOM 0 HA SER A 19 32.217 29.522 24.921 1.00 0.00 H new ATOM 0 HB2 SER A 19 31.950 27.191 22.979 1.00 0.00 H new ATOM 0 HB3 SER A 19 31.703 28.891 22.632 1.00 0.00 H new ATOM 0 HG SER A 19 33.799 28.151 21.950 1.00 0.00 H new ATOM 248 N GLY A 20 30.408 27.253 26.064 1.00 0.00 N ATOM 249 CA GLY A 20 29.161 26.792 26.644 1.00 0.00 C ATOM 250 C GLY A 20 29.104 27.291 28.088 1.00 0.00 C ATOM 251 O GLY A 20 30.109 27.665 28.705 1.00 0.00 O ATOM 0 H GLY A 20 31.211 26.820 26.521 1.00 0.00 H new ATOM 0 HA2 GLY A 20 28.312 27.171 26.075 1.00 0.00 H new ATOM 0 HA3 GLY A 20 29.105 25.704 26.613 1.00 0.00 H new ATOM 255 N THR A 21 27.922 27.284 28.678 1.00 0.00 N ATOM 256 CA THR A 21 27.684 27.784 30.021 1.00 0.00 C ATOM 257 C THR A 21 26.598 26.983 30.699 1.00 0.00 C ATOM 258 O THR A 21 25.634 26.574 30.049 1.00 0.00 O ATOM 259 CB THR A 21 27.196 29.245 29.909 1.00 0.00 C ATOM 260 OG1 THR A 21 28.120 30.011 29.173 1.00 0.00 O ATOM 261 CG2 THR A 21 26.996 29.988 31.216 1.00 0.00 C ATOM 0 H THR A 21 27.082 26.922 28.227 1.00 0.00 H new ATOM 0 HA THR A 21 28.604 27.709 30.600 1.00 0.00 H new ATOM 0 HB THR A 21 26.221 29.143 29.432 1.00 0.00 H new ATOM 0 HG1 THR A 21 27.664 30.436 28.417 1.00 0.00 H new ATOM 0 HG21 THR A 21 26.653 31.002 31.009 1.00 0.00 H new ATOM 0 HG22 THR A 21 26.251 29.469 31.819 1.00 0.00 H new ATOM 0 HG23 THR A 21 27.940 30.028 31.760 1.00 0.00 H new ATOM 269 N VAL A 22 26.750 26.717 31.998 1.00 0.00 N ATOM 270 CA VAL A 22 25.783 26.026 32.796 1.00 0.00 C ATOM 271 C VAL A 22 24.936 27.048 33.516 1.00 0.00 C ATOM 272 O VAL A 22 25.372 28.058 34.078 1.00 0.00 O ATOM 273 CB VAL A 22 26.270 24.878 33.632 1.00 0.00 C ATOM 274 CG1 VAL A 22 27.466 25.137 34.458 1.00 0.00 C ATOM 275 CG2 VAL A 22 25.136 24.335 34.495 1.00 0.00 C ATOM 0 H VAL A 22 27.581 26.992 32.522 1.00 0.00 H new ATOM 0 HA VAL A 22 25.152 25.459 32.112 1.00 0.00 H new ATOM 0 HB VAL A 22 26.599 24.133 32.907 1.00 0.00 H new ATOM 0 HG11 VAL A 22 27.724 24.237 35.017 1.00 0.00 H new ATOM 0 HG12 VAL A 22 28.300 25.415 33.814 1.00 0.00 H new ATOM 0 HG13 VAL A 22 27.258 25.950 35.154 1.00 0.00 H new ATOM 0 HG21 VAL A 22 25.503 23.503 35.096 1.00 0.00 H new ATOM 0 HG22 VAL A 22 24.769 25.124 35.152 1.00 0.00 H new ATOM 0 HG23 VAL A 22 24.324 23.990 33.854 1.00 0.00 H new ATOM 285 N TRP A 23 23.674 26.728 33.394 1.00 0.00 N ATOM 286 CA TRP A 23 22.498 27.402 33.863 1.00 0.00 C ATOM 287 C TRP A 23 21.823 26.395 34.742 1.00 0.00 C ATOM 288 O TRP A 23 21.450 25.295 34.336 1.00 0.00 O ATOM 289 CB TRP A 23 21.612 27.795 32.695 1.00 0.00 C ATOM 290 CG TRP A 23 22.351 28.379 31.549 1.00 0.00 C ATOM 291 CD1 TRP A 23 22.825 27.681 30.492 1.00 0.00 C ATOM 292 CD2 TRP A 23 22.821 29.745 31.400 1.00 0.00 C ATOM 293 NE1 TRP A 23 23.520 28.545 29.670 1.00 0.00 N ATOM 294 CE2 TRP A 23 23.520 29.825 30.171 1.00 0.00 C ATOM 295 CE3 TRP A 23 22.758 30.921 32.179 1.00 0.00 C ATOM 296 CZ2 TRP A 23 24.067 31.020 29.719 1.00 0.00 C ATOM 297 CZ3 TRP A 23 23.258 32.149 31.700 1.00 0.00 C ATOM 298 CH2 TRP A 23 23.886 32.200 30.445 1.00 0.00 C ATOM 0 H TRP A 23 23.418 25.875 32.897 1.00 0.00 H new ATOM 0 HA TRP A 23 22.722 28.326 34.396 1.00 0.00 H new ATOM 0 HB2 TRP A 23 21.067 26.915 32.353 1.00 0.00 H new ATOM 0 HB3 TRP A 23 20.870 28.515 33.041 1.00 0.00 H new ATOM 0 HD1 TRP A 23 22.683 26.624 30.320 1.00 0.00 H new ATOM 0 HE1 TRP A 23 23.976 28.269 28.801 1.00 0.00 H new ATOM 0 HE3 TRP A 23 22.317 30.879 33.164 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 24.636 31.037 28.801 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 23.159 33.045 32.295 1.00 0.00 H new ATOM 0 HH2 TRP A 23 24.226 33.143 30.044 1.00 0.00 H new ATOM 309 N VAL A 24 21.821 26.740 36.007 1.00 0.00 N ATOM 310 CA VAL A 24 21.269 25.871 37.016 1.00 0.00 C ATOM 311 C VAL A 24 19.796 26.158 37.103 1.00 0.00 C ATOM 312 O VAL A 24 19.336 27.237 36.722 1.00 0.00 O ATOM 313 CB VAL A 24 22.034 25.963 38.325 1.00 0.00 C ATOM 314 CG1 VAL A 24 23.525 26.170 37.948 1.00 0.00 C ATOM 315 CG2 VAL A 24 21.352 26.939 39.289 1.00 0.00 C ATOM 0 H VAL A 24 22.197 27.619 36.362 1.00 0.00 H new ATOM 0 HA VAL A 24 21.384 24.821 36.746 1.00 0.00 H new ATOM 0 HB VAL A 24 22.019 25.057 38.932 1.00 0.00 H new ATOM 0 HG11 VAL A 24 24.123 26.243 38.856 1.00 0.00 H new ATOM 0 HG12 VAL A 24 23.871 25.325 37.353 1.00 0.00 H new ATOM 0 HG13 VAL A 24 23.630 27.088 37.370 1.00 0.00 H new ATOM 0 HG21 VAL A 24 21.919 26.987 40.219 1.00 0.00 H new ATOM 0 HG22 VAL A 24 21.312 27.930 38.836 1.00 0.00 H new ATOM 0 HG23 VAL A 24 20.339 26.595 39.499 1.00 0.00 H new ATOM 325 N GLY A 25 19.056 25.195 37.617 1.00 0.00 N ATOM 326 CA GLY A 25 17.620 25.369 37.684 1.00 0.00 C ATOM 327 C GLY A 25 16.939 25.135 36.308 1.00 0.00 C ATOM 328 O GLY A 25 15.995 24.360 36.224 1.00 0.00 O ATOM 0 H GLY A 25 19.411 24.312 37.983 1.00 0.00 H new ATOM 0 HA2 GLY A 25 17.205 24.676 38.416 1.00 0.00 H new ATOM 0 HA3 GLY A 25 17.393 26.376 38.034 1.00 0.00 H new ATOM 332 N SER A 26 17.433 25.784 35.237 1.00 0.00 N ATOM 333 CA SER A 26 17.038 25.718 33.810 1.00 0.00 C ATOM 334 C SER A 26 17.929 26.624 32.925 1.00 0.00 C ATOM 335 O SER A 26 18.575 27.544 33.425 1.00 0.00 O ATOM 336 CB SER A 26 15.570 26.106 33.586 1.00 0.00 C ATOM 337 OG SER A 26 15.255 25.906 32.217 1.00 0.00 O ATOM 0 H SER A 26 18.204 26.441 35.360 1.00 0.00 H new ATOM 0 HA SER A 26 17.173 24.676 33.520 1.00 0.00 H new ATOM 0 HB2 SER A 26 14.918 25.502 34.217 1.00 0.00 H new ATOM 0 HB3 SER A 26 15.407 27.147 33.864 1.00 0.00 H new ATOM 0 HG SER A 26 14.319 26.148 32.058 1.00 0.00 H new ATOM 343 N CYS A 27 17.956 26.370 31.608 1.00 0.00 N ATOM 344 CA CYS A 27 18.688 27.104 30.558 1.00 0.00 C ATOM 345 C CYS A 27 18.285 28.578 30.407 1.00 0.00 C ATOM 346 O CYS A 27 17.234 29.035 30.864 1.00 0.00 O ATOM 347 CB CYS A 27 18.543 26.345 29.222 1.00 0.00 C ATOM 348 SG CYS A 27 19.794 26.612 27.929 1.00 0.00 S ATOM 0 H CYS A 27 17.429 25.589 31.218 1.00 0.00 H new ATOM 0 HA CYS A 27 19.733 27.140 30.867 1.00 0.00 H new ATOM 0 HB2 CYS A 27 18.522 25.279 29.448 1.00 0.00 H new ATOM 0 HB3 CYS A 27 17.571 26.600 28.800 1.00 0.00 H new ATOM 353 N ALA A 28 19.173 29.321 29.756 1.00 0.00 N ATOM 354 CA ALA A 28 19.046 30.728 29.415 1.00 0.00 C ATOM 355 C ALA A 28 18.078 30.915 28.226 1.00 0.00 C ATOM 356 O ALA A 28 18.045 30.098 27.307 1.00 0.00 O ATOM 357 CB ALA A 28 20.472 31.205 29.151 1.00 0.00 C ATOM 0 H ALA A 28 20.057 28.928 29.433 1.00 0.00 H new ATOM 0 HA ALA A 28 18.603 31.328 30.210 1.00 0.00 H new ATOM 0 HB1 ALA A 28 20.459 32.262 28.886 1.00 0.00 H new ATOM 0 HB2 ALA A 28 21.075 31.063 30.048 1.00 0.00 H new ATOM 0 HB3 ALA A 28 20.902 30.631 28.330 1.00 0.00 H new ATOM 363 N SER A 29 17.327 32.020 28.236 1.00 0.00 N ATOM 364 CA SER A 29 16.286 32.421 27.272 1.00 0.00 C ATOM 365 C SER A 29 16.427 32.021 25.801 1.00 0.00 C ATOM 366 O SER A 29 15.514 31.409 25.255 1.00 0.00 O ATOM 367 CB SER A 29 15.983 33.916 27.414 1.00 0.00 C ATOM 368 OG SER A 29 16.867 34.754 26.703 1.00 0.00 O ATOM 0 H SER A 29 17.436 32.715 28.974 1.00 0.00 H new ATOM 0 HA SER A 29 15.443 31.799 27.573 1.00 0.00 H new ATOM 0 HB2 SER A 29 14.966 34.104 27.070 1.00 0.00 H new ATOM 0 HB3 SER A 29 16.016 34.184 28.470 1.00 0.00 H new ATOM 0 HG SER A 29 16.611 35.690 26.839 1.00 0.00 H new ATOM 374 N GLY A 30 17.550 32.362 25.169 1.00 0.00 N ATOM 375 CA GLY A 30 17.821 32.104 23.752 1.00 0.00 C ATOM 376 C GLY A 30 18.888 31.055 23.477 1.00 0.00 C ATOM 377 O GLY A 30 19.464 31.030 22.388 1.00 0.00 O ATOM 0 H GLY A 30 18.319 32.839 25.641 1.00 0.00 H new ATOM 0 HA2 GLY A 30 16.894 31.790 23.273 1.00 0.00 H new ATOM 0 HA3 GLY A 30 18.123 33.039 23.280 1.00 0.00 H new ATOM 381 N TRP A 31 19.261 30.280 24.489 1.00 0.00 N ATOM 382 CA TRP A 31 20.266 29.221 24.352 1.00 0.00 C ATOM 383 C TRP A 31 19.609 27.851 24.134 1.00 0.00 C ATOM 384 O TRP A 31 18.393 27.704 24.191 1.00 0.00 O ATOM 385 CB TRP A 31 21.173 29.168 25.580 1.00 0.00 C ATOM 386 CG TRP A 31 21.958 30.388 25.972 1.00 0.00 C ATOM 387 CD1 TRP A 31 21.528 31.667 26.119 1.00 0.00 C ATOM 388 CD2 TRP A 31 23.376 30.428 26.296 1.00 0.00 C ATOM 389 NE1 TRP A 31 22.605 32.484 26.410 1.00 0.00 N ATOM 390 CE2 TRP A 31 23.780 31.775 26.469 1.00 0.00 C ATOM 391 CE3 TRP A 31 24.369 29.444 26.430 1.00 0.00 C ATOM 392 CZ2 TRP A 31 25.123 32.131 26.656 1.00 0.00 C ATOM 393 CZ3 TRP A 31 25.700 29.775 26.724 1.00 0.00 C ATOM 394 CH2 TRP A 31 26.092 31.120 26.805 1.00 0.00 C ATOM 0 H TRP A 31 18.877 30.365 25.430 1.00 0.00 H new ATOM 0 HA TRP A 31 20.869 29.459 23.476 1.00 0.00 H new ATOM 0 HB2 TRP A 31 20.553 28.890 26.432 1.00 0.00 H new ATOM 0 HB3 TRP A 31 21.885 28.357 25.426 1.00 0.00 H new ATOM 0 HD1 TRP A 31 20.504 31.996 26.024 1.00 0.00 H new ATOM 0 HE1 TRP A 31 22.535 33.490 26.562 1.00 0.00 H new ATOM 0 HE3 TRP A 31 24.101 28.405 26.303 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 25.412 33.171 26.686 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 26.426 28.992 26.889 1.00 0.00 H new ATOM 0 HH2 TRP A 31 27.126 31.377 26.980 1.00 0.00 H new ATOM 405 N HIS A 32 20.422 26.823 23.857 1.00 0.00 N ATOM 406 CA HIS A 32 19.917 25.456 23.645 1.00 0.00 C ATOM 407 C HIS A 32 20.975 24.435 24.056 1.00 0.00 C ATOM 408 O HIS A 32 22.155 24.790 24.207 1.00 0.00 O ATOM 409 CB HIS A 32 19.534 25.182 22.172 1.00 0.00 C ATOM 410 CG HIS A 32 18.742 26.249 21.459 1.00 0.00 C ATOM 411 ND1 HIS A 32 17.409 26.205 21.118 1.00 0.00 N ATOM 412 CD2 HIS A 32 19.253 27.417 20.969 1.00 0.00 C ATOM 413 CE1 HIS A 32 17.127 27.333 20.441 1.00 0.00 C ATOM 414 NE2 HIS A 32 18.225 28.094 20.320 1.00 0.00 N ATOM 0 H HIS A 32 21.435 26.910 23.774 1.00 0.00 H new ATOM 0 HA HIS A 32 19.021 25.362 24.258 1.00 0.00 H new ATOM 0 HB2 HIS A 32 20.452 25.010 21.610 1.00 0.00 H new ATOM 0 HB3 HIS A 32 18.961 24.256 22.138 1.00 0.00 H new ATOM 0 HD2 HIS A 32 20.274 27.755 21.068 1.00 0.00 H new ATOM 0 HE1 HIS A 32 16.154 27.590 20.050 1.00 0.00 H new ATOM 0 HE2 HIS A 32 18.293 28.994 19.845 1.00 0.00 H new ATOM 422 N LYS A 33 20.568 23.172 24.176 1.00 0.00 N ATOM 423 CA LYS A 33 21.462 22.060 24.507 1.00 0.00 C ATOM 424 C LYS A 33 22.506 21.852 23.436 1.00 0.00 C ATOM 425 O LYS A 33 22.183 21.707 22.264 1.00 0.00 O ATOM 426 CB LYS A 33 20.734 20.716 24.628 1.00 0.00 C ATOM 427 CG LYS A 33 20.645 20.378 26.110 1.00 0.00 C ATOM 428 CD LYS A 33 19.656 21.355 26.705 1.00 0.00 C ATOM 429 CE LYS A 33 19.461 20.748 28.057 1.00 0.00 C ATOM 430 NZ LYS A 33 20.548 21.095 28.962 1.00 0.00 N ATOM 0 H LYS A 33 19.597 22.888 24.045 1.00 0.00 H new ATOM 0 HA LYS A 33 21.902 22.345 25.463 1.00 0.00 H new ATOM 0 HB2 LYS A 33 19.739 20.778 24.188 1.00 0.00 H new ATOM 0 HB3 LYS A 33 21.273 19.937 24.088 1.00 0.00 H new ATOM 0 HG2 LYS A 33 20.313 19.350 26.256 1.00 0.00 H new ATOM 0 HG3 LYS A 33 21.620 20.469 26.590 1.00 0.00 H new ATOM 0 HD2 LYS A 33 20.054 22.368 26.758 1.00 0.00 H new ATOM 0 HD3 LYS A 33 18.728 21.406 26.135 1.00 0.00 H new ATOM 0 HE2 LYS A 33 18.515 21.089 28.477 1.00 0.00 H new ATOM 0 HE3 LYS A 33 19.396 19.664 27.964 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 20.339 20.729 29.913 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 21.435 20.675 28.617 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 20.648 22.129 29.004 1.00 0.00 H new ATOM 444 N CYS A 34 23.753 21.873 23.859 1.00 0.00 N ATOM 445 CA CYS A 34 24.873 21.613 22.965 1.00 0.00 C ATOM 446 C CYS A 34 25.284 20.122 23.097 1.00 0.00 C ATOM 447 O CYS A 34 26.232 19.675 22.450 1.00 0.00 O ATOM 448 CB CYS A 34 26.002 22.549 23.367 1.00 0.00 C ATOM 449 SG CYS A 34 27.418 22.542 22.226 1.00 0.00 S ATOM 0 H CYS A 34 24.022 22.069 24.823 1.00 0.00 H new ATOM 0 HA CYS A 34 24.615 21.793 21.921 1.00 0.00 H new ATOM 0 HB2 CYS A 34 25.610 23.564 23.436 1.00 0.00 H new ATOM 0 HB3 CYS A 34 26.350 22.273 24.362 1.00 0.00 H new ATOM 454 N ASN A 35 24.580 19.339 23.935 1.00 0.00 N ATOM 455 CA ASN A 35 24.904 17.938 24.190 1.00 0.00 C ATOM 456 C ASN A 35 23.676 17.218 24.754 1.00 0.00 C ATOM 457 O ASN A 35 22.695 17.871 25.117 1.00 0.00 O ATOM 458 CB ASN A 35 26.106 17.870 25.152 1.00 0.00 C ATOM 459 CG ASN A 35 25.935 18.694 26.414 1.00 0.00 C ATOM 460 OD1 ASN A 35 25.586 19.865 26.420 1.00 0.00 O ATOM 461 ND2 ASN A 35 26.186 18.091 27.533 1.00 0.00 N ATOM 0 H ASN A 35 23.767 19.670 24.454 1.00 0.00 H new ATOM 0 HA ASN A 35 25.180 17.434 23.264 1.00 0.00 H new ATOM 0 HB2 ASN A 35 26.277 16.830 25.430 1.00 0.00 H new ATOM 0 HB3 ASN A 35 26.998 18.210 24.627 1.00 0.00 H new ATOM 0 HD21 ASN A 35 26.092 18.594 28.416 1.00 0.00 H new ATOM 0 HD22 ASN A 35 26.478 17.114 27.531 1.00 0.00 H new ATOM 468 N ASP A 36 23.727 15.884 24.815 1.00 0.00 N ATOM 469 CA ASP A 36 22.582 15.097 25.296 1.00 0.00 C ATOM 470 C ASP A 36 22.418 15.040 26.813 1.00 0.00 C ATOM 471 O ASP A 36 21.363 14.674 27.327 1.00 0.00 O ATOM 472 CB ASP A 36 22.578 13.692 24.698 1.00 0.00 C ATOM 473 CG ASP A 36 21.144 13.296 24.323 1.00 0.00 C ATOM 474 OD1 ASP A 36 20.603 13.894 23.362 1.00 0.00 O ATOM 475 OD2 ASP A 36 20.539 12.443 25.007 1.00 0.00 O ATOM 0 H ASP A 36 24.538 15.329 24.541 1.00 0.00 H new ATOM 0 HA ASP A 36 21.711 15.647 24.938 1.00 0.00 H new ATOM 0 HB2 ASP A 36 23.217 13.660 23.816 1.00 0.00 H new ATOM 0 HB3 ASP A 36 22.987 12.980 25.415 1.00 0.00 H new ATOM 480 N GLU A 37 23.482 15.398 27.521 1.00 0.00 N ATOM 481 CA GLU A 37 23.528 15.481 28.967 1.00 0.00 C ATOM 482 C GLU A 37 23.503 16.969 29.364 1.00 0.00 C ATOM 483 O GLU A 37 23.616 17.859 28.513 1.00 0.00 O ATOM 484 CB GLU A 37 24.710 14.698 29.516 1.00 0.00 C ATOM 485 CG GLU A 37 26.036 15.304 29.091 1.00 0.00 C ATOM 486 CD GLU A 37 27.251 14.629 29.755 1.00 0.00 C ATOM 487 OE1 GLU A 37 27.080 13.604 30.457 1.00 0.00 O ATOM 488 OE2 GLU A 37 28.377 15.170 29.634 1.00 0.00 O ATOM 0 H GLU A 37 24.368 15.647 27.082 1.00 0.00 H new ATOM 0 HA GLU A 37 22.656 15.010 29.420 1.00 0.00 H new ATOM 0 HB2 GLU A 37 24.655 14.672 30.604 1.00 0.00 H new ATOM 0 HB3 GLU A 37 24.655 13.666 29.169 1.00 0.00 H new ATOM 0 HG2 GLU A 37 26.133 15.228 28.008 1.00 0.00 H new ATOM 0 HG3 GLU A 37 26.039 16.366 29.337 1.00 0.00 H new ATOM 495 N TYR A 38 23.445 17.288 30.652 1.00 0.00 N ATOM 496 CA TYR A 38 23.349 18.669 31.108 1.00 0.00 C ATOM 497 C TYR A 38 24.257 18.884 32.305 1.00 0.00 C ATOM 498 O TYR A 38 25.202 19.660 32.212 1.00 0.00 O ATOM 499 CB TYR A 38 21.887 18.977 31.473 1.00 0.00 C ATOM 500 CG TYR A 38 20.941 17.906 30.997 1.00 0.00 C ATOM 501 CD1 TYR A 38 20.651 17.861 29.628 1.00 0.00 C ATOM 502 CD2 TYR A 38 20.635 16.841 31.855 1.00 0.00 C ATOM 503 CE1 TYR A 38 20.098 16.694 29.090 1.00 0.00 C ATOM 504 CE2 TYR A 38 20.093 15.666 31.313 1.00 0.00 C ATOM 505 CZ TYR A 38 19.848 15.580 29.925 1.00 0.00 C ATOM 506 OH TYR A 38 19.504 14.389 29.371 1.00 0.00 O ATOM 0 H TYR A 38 23.463 16.601 31.405 1.00 0.00 H new ATOM 0 HA TYR A 38 23.668 19.344 30.314 1.00 0.00 H new ATOM 0 HB2 TYR A 38 21.799 19.082 32.554 1.00 0.00 H new ATOM 0 HB3 TYR A 38 21.599 19.933 31.036 1.00 0.00 H new ATOM 0 HD1 TYR A 38 20.851 18.714 28.997 1.00 0.00 H new ATOM 0 HD2 TYR A 38 20.814 16.924 32.917 1.00 0.00 H new ATOM 0 HE1 TYR A 38 19.862 16.644 28.037 1.00 0.00 H new ATOM 0 HE2 TYR A 38 19.864 14.829 31.956 1.00 0.00 H new ATOM 0 HH TYR A 38 20.060 14.223 28.581 1.00 0.00 H new ATOM 516 N ASN A 39 23.933 18.206 33.413 1.00 0.00 N ATOM 517 CA ASN A 39 24.601 18.276 34.699 1.00 0.00 C ATOM 518 C ASN A 39 23.929 17.429 35.788 1.00 0.00 C ATOM 519 O ASN A 39 22.925 16.750 35.581 1.00 0.00 O ATOM 520 CB ASN A 39 24.793 19.737 35.155 1.00 0.00 C ATOM 521 CG ASN A 39 26.214 19.972 35.600 1.00 0.00 C ATOM 522 OD1 ASN A 39 26.648 19.489 36.627 1.00 0.00 O ATOM 523 ND2 ASN A 39 26.972 20.685 34.818 1.00 0.00 N ATOM 0 H ASN A 39 23.147 17.556 33.426 1.00 0.00 H new ATOM 0 HA ASN A 39 25.586 17.834 34.548 1.00 0.00 H new ATOM 0 HB2 ASN A 39 24.546 20.414 34.337 1.00 0.00 H new ATOM 0 HB3 ASN A 39 24.108 19.961 35.973 1.00 0.00 H new ATOM 0 HD21 ASN A 39 27.949 20.847 35.063 1.00 0.00 H new ATOM 0 HD22 ASN A 39 26.589 21.082 33.960 1.00 0.00 H new ATOM 530 N ILE A 40 24.526 17.520 36.970 1.00 0.00 N ATOM 531 CA ILE A 40 24.191 16.951 38.264 1.00 0.00 C ATOM 532 C ILE A 40 22.755 17.250 38.705 1.00 0.00 C ATOM 533 O ILE A 40 22.057 16.462 39.333 1.00 0.00 O ATOM 534 CB ILE A 40 25.186 17.618 39.242 1.00 0.00 C ATOM 535 CG1 ILE A 40 25.103 17.137 40.686 1.00 0.00 C ATOM 536 CG2 ILE A 40 24.977 19.131 39.314 1.00 0.00 C ATOM 537 CD1 ILE A 40 25.206 15.621 40.684 1.00 0.00 C ATOM 0 H ILE A 40 25.378 18.075 37.049 1.00 0.00 H new ATOM 0 HA ILE A 40 24.259 15.864 38.232 1.00 0.00 H new ATOM 0 HB ILE A 40 26.152 17.337 38.823 1.00 0.00 H new ATOM 0 HG12 ILE A 40 25.907 17.573 41.279 1.00 0.00 H new ATOM 0 HG13 ILE A 40 24.164 17.454 41.140 1.00 0.00 H new ATOM 0 HG21 ILE A 40 25.694 19.565 40.011 1.00 0.00 H new ATOM 0 HG22 ILE A 40 25.123 19.566 38.325 1.00 0.00 H new ATOM 0 HG23 ILE A 40 23.964 19.342 39.657 1.00 0.00 H new ATOM 0 HD11 ILE A 40 25.149 15.251 41.708 1.00 0.00 H new ATOM 0 HD12 ILE A 40 24.386 15.201 40.101 1.00 0.00 H new ATOM 0 HD13 ILE A 40 26.156 15.321 40.242 1.00 0.00 H new ATOM 549 N ALA A 41 22.376 18.475 38.373 1.00 0.00 N ATOM 550 CA ALA A 41 21.151 19.179 38.642 1.00 0.00 C ATOM 551 C ALA A 41 20.829 20.180 37.524 1.00 0.00 C ATOM 552 O ALA A 41 19.726 20.278 37.005 1.00 0.00 O ATOM 553 CB ALA A 41 21.394 19.971 39.929 1.00 0.00 C ATOM 0 H ALA A 41 23.012 19.067 37.839 1.00 0.00 H new ATOM 0 HA ALA A 41 20.322 18.475 38.719 1.00 0.00 H new ATOM 0 HB1 ALA A 41 20.495 20.530 40.187 1.00 0.00 H new ATOM 0 HB2 ALA A 41 21.639 19.283 40.739 1.00 0.00 H new ATOM 0 HB3 ALA A 41 22.222 20.664 39.779 1.00 0.00 H new ATOM 559 N TYR A 42 21.866 20.973 37.250 1.00 0.00 N ATOM 560 CA TYR A 42 21.983 22.069 36.319 1.00 0.00 C ATOM 561 C TYR A 42 21.966 21.612 34.864 1.00 0.00 C ATOM 562 O TYR A 42 21.854 20.429 34.569 1.00 0.00 O ATOM 563 CB TYR A 42 23.342 22.701 36.530 1.00 0.00 C ATOM 564 CG TYR A 42 23.936 22.946 37.869 1.00 0.00 C ATOM 565 CD1 TYR A 42 23.214 22.838 39.055 1.00 0.00 C ATOM 566 CD2 TYR A 42 25.207 23.514 37.851 1.00 0.00 C ATOM 567 CE1 TYR A 42 23.830 23.154 40.261 1.00 0.00 C ATOM 568 CE2 TYR A 42 25.744 24.016 39.032 1.00 0.00 C ATOM 569 CZ TYR A 42 25.097 23.785 40.268 1.00 0.00 C ATOM 570 OH TYR A 42 25.618 24.265 41.428 1.00 0.00 O ATOM 0 H TYR A 42 22.747 20.834 37.744 1.00 0.00 H new ATOM 0 HA TYR A 42 21.142 22.739 36.496 1.00 0.00 H new ATOM 0 HB2 TYR A 42 24.056 22.081 35.987 1.00 0.00 H new ATOM 0 HB3 TYR A 42 23.312 23.667 36.027 1.00 0.00 H new ATOM 0 HD1 TYR A 42 22.185 22.512 39.038 1.00 0.00 H new ATOM 0 HD2 TYR A 42 25.770 23.564 36.931 1.00 0.00 H new ATOM 0 HE1 TYR A 42 23.341 22.917 41.194 1.00 0.00 H new ATOM 0 HE2 TYR A 42 26.661 24.586 39.005 1.00 0.00 H new ATOM 0 HH TYR A 42 26.495 24.666 41.252 1.00 0.00 H new ATOM 580 N GLU A 43 22.228 22.553 33.961 1.00 0.00 N ATOM 581 CA GLU A 43 22.310 22.243 32.541 1.00 0.00 C ATOM 582 C GLU A 43 23.327 23.077 31.750 1.00 0.00 C ATOM 583 O GLU A 43 23.260 24.308 31.720 1.00 0.00 O ATOM 584 CB GLU A 43 21.051 22.489 31.750 1.00 0.00 C ATOM 585 CG GLU A 43 19.651 21.900 31.891 1.00 0.00 C ATOM 586 CD GLU A 43 19.306 20.426 31.968 1.00 0.00 C ATOM 587 OE1 GLU A 43 19.337 19.817 33.054 1.00 0.00 O ATOM 588 OE2 GLU A 43 18.995 19.952 30.854 1.00 0.00 O ATOM 0 H GLU A 43 22.387 23.534 34.189 1.00 0.00 H new ATOM 0 HA GLU A 43 22.573 21.188 32.615 1.00 0.00 H new ATOM 0 HB2 GLU A 43 20.898 23.566 31.816 1.00 0.00 H new ATOM 0 HB3 GLU A 43 21.333 22.270 30.720 1.00 0.00 H new ATOM 0 HG2 GLU A 43 19.234 22.347 32.793 1.00 0.00 H new ATOM 0 HG3 GLU A 43 19.081 22.292 31.048 1.00 0.00 H new ATOM 595 N CYS A 44 24.183 22.393 31.006 1.00 0.00 N ATOM 596 CA CYS A 44 25.165 23.018 30.146 1.00 0.00 C ATOM 597 C CYS A 44 24.460 23.273 28.794 1.00 0.00 C ATOM 598 O CYS A 44 23.824 22.392 28.206 1.00 0.00 O ATOM 599 CB CYS A 44 26.413 22.124 30.100 1.00 0.00 C ATOM 600 SG CYS A 44 27.207 21.951 31.726 1.00 0.00 S ATOM 0 H CYS A 44 24.212 21.374 30.985 1.00 0.00 H new ATOM 0 HA CYS A 44 25.531 23.982 30.498 1.00 0.00 H new ATOM 0 HB2 CYS A 44 26.136 21.138 29.728 1.00 0.00 H new ATOM 0 HB3 CYS A 44 27.129 22.542 29.392 1.00 0.00 H new ATOM 605 N CYS A 45 24.456 24.531 28.354 1.00 0.00 N ATOM 606 CA CYS A 45 23.903 25.016 27.086 1.00 0.00 C ATOM 607 C CYS A 45 24.977 25.862 26.409 1.00 0.00 C ATOM 608 O CYS A 45 26.018 26.157 26.984 1.00 0.00 O ATOM 609 CB CYS A 45 22.627 25.858 27.262 1.00 0.00 C ATOM 610 SG CYS A 45 21.193 25.129 28.108 1.00 0.00 S ATOM 0 H CYS A 45 24.863 25.286 28.906 1.00 0.00 H new ATOM 0 HA CYS A 45 23.620 24.152 26.485 1.00 0.00 H new ATOM 0 HB2 CYS A 45 22.903 26.762 27.804 1.00 0.00 H new ATOM 0 HB3 CYS A 45 22.300 26.169 26.270 1.00 0.00 H new ATOM 615 N LYS A 46 24.718 26.297 25.181 1.00 0.00 N ATOM 616 CA LYS A 46 25.640 27.161 24.425 1.00 0.00 C ATOM 617 C LYS A 46 24.967 28.296 23.655 1.00 0.00 C ATOM 618 O LYS A 46 23.735 28.306 23.554 1.00 0.00 O ATOM 619 CB LYS A 46 26.647 26.300 23.665 1.00 0.00 C ATOM 620 CG LYS A 46 26.367 26.049 22.207 1.00 0.00 C ATOM 621 CD LYS A 46 24.992 25.467 22.011 1.00 0.00 C ATOM 622 CE LYS A 46 24.076 26.453 21.318 1.00 0.00 C ATOM 623 NZ LYS A 46 22.745 26.418 21.968 1.00 0.00 N ATOM 0 H LYS A 46 23.864 26.065 24.674 1.00 0.00 H new ATOM 0 HA LYS A 46 26.228 27.749 25.130 1.00 0.00 H new ATOM 0 HB2 LYS A 46 27.626 26.772 23.746 1.00 0.00 H new ATOM 0 HB3 LYS A 46 26.716 25.335 24.168 1.00 0.00 H new ATOM 0 HG2 LYS A 46 26.453 26.983 21.651 1.00 0.00 H new ATOM 0 HG3 LYS A 46 27.115 25.367 21.802 1.00 0.00 H new ATOM 0 HD2 LYS A 46 25.061 24.553 21.420 1.00 0.00 H new ATOM 0 HD3 LYS A 46 24.570 25.191 22.977 1.00 0.00 H new ATOM 0 HE2 LYS A 46 24.495 27.458 21.373 1.00 0.00 H new ATOM 0 HE3 LYS A 46 23.985 26.203 20.261 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 22.003 26.431 21.240 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 22.658 25.551 22.535 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 22.638 27.248 22.586 1.00 0.00 H new ATOM 637 N GLN A 47 25.783 29.174 23.092 1.00 0.00 N ATOM 638 CA GLN A 47 25.453 30.328 22.244 1.00 0.00 C ATOM 639 C GLN A 47 26.701 30.828 21.512 1.00 0.00 C ATOM 640 O GLN A 47 27.560 31.490 22.129 1.00 0.00 O ATOM 641 CB GLN A 47 24.796 31.437 23.089 1.00 0.00 C ATOM 642 CG GLN A 47 23.305 31.541 22.826 1.00 0.00 C ATOM 643 CD GLN A 47 22.670 32.828 23.334 1.00 0.00 C ATOM 644 OE1 GLN A 47 23.282 33.748 23.851 1.00 0.00 O ATOM 645 NE2 GLN A 47 21.377 32.952 23.210 1.00 0.00 N ATOM 0 H GLN A 47 26.791 29.096 23.225 1.00 0.00 H new ATOM 0 HA GLN A 47 24.733 30.022 21.485 1.00 0.00 H new ATOM 0 HB2 GLN A 47 24.965 31.235 24.147 1.00 0.00 H new ATOM 0 HB3 GLN A 47 25.271 32.392 22.867 1.00 0.00 H new ATOM 0 HG2 GLN A 47 23.130 31.462 21.753 1.00 0.00 H new ATOM 0 HG3 GLN A 47 22.805 30.693 23.294 1.00 0.00 H new ATOM 0 HE21 GLN A 47 20.832 32.204 22.783 1.00 0.00 H new ATOM 0 HE22 GLN A 47 20.912 33.797 23.540 1.00 0.00 H new