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 -40:sc= 0.167 USER MOD Single : A 21 THR OG1 : rot 121:sc= 0.0112 USER MOD Single : A 26 SER OG : rot 64:sc= 0.918 USER MOD Single : A 29 SER OG : rot 180:sc= -0.04 USER MOD Single : A 32 HIS : no HD1:sc= -0.967 X(o=-0.97,f=-0.53) USER MOD Single : A 33 LYS NZ :NH3+ -128:sc= 0.725 (180deg=-2.74!) USER MOD Single : A 35 ASN : amide:sc= -1.08 K(o=-1.1,f=-3.3!) USER MOD Single : A 38 TYR OH : rot 55:sc= 1.21 USER MOD Single : A 39 ASN : amide:sc= -0.0268 K(o=-0.027,f=-6.6!) USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 LYS NZ :NH3+ -122:sc= 0.599 (180deg=-0.964) USER MOD Single : A 47 GLN : amide:sc= -0.396 K(o=-0.4,f=-1.1) USER MOD ----------------------------------------------------------------- ATOM 39 N CYS A 4 30.870 26.099 31.144 1.00 0.00 N ATOM 40 CA CYS A 4 30.648 24.765 30.640 1.00 0.00 C ATOM 41 C CYS A 4 30.631 24.645 29.119 1.00 0.00 C ATOM 42 O CYS A 4 29.895 25.347 28.432 1.00 0.00 O ATOM 43 CB CYS A 4 29.350 24.353 31.264 1.00 0.00 C ATOM 44 SG CYS A 4 28.848 22.660 30.860 1.00 0.00 S ATOM 0 HA CYS A 4 31.478 24.110 30.905 1.00 0.00 H new ATOM 0 HB2 CYS A 4 29.432 24.449 32.347 1.00 0.00 H new ATOM 0 HB3 CYS A 4 28.568 25.040 30.941 1.00 0.00 H new ATOM 49 N ARG A 5 31.473 23.752 28.595 1.00 0.00 N ATOM 50 CA ARG A 5 31.594 23.459 27.175 1.00 0.00 C ATOM 51 C ARG A 5 30.658 22.355 26.720 1.00 0.00 C ATOM 52 O ARG A 5 30.070 21.616 27.500 1.00 0.00 O ATOM 53 CB ARG A 5 33.015 23.096 26.793 1.00 0.00 C ATOM 54 CG ARG A 5 33.585 21.960 27.607 1.00 0.00 C ATOM 55 CD ARG A 5 35.041 21.780 27.207 1.00 0.00 C ATOM 56 NE ARG A 5 35.964 22.510 28.061 1.00 0.00 N ATOM 57 CZ ARG A 5 36.523 22.118 29.179 1.00 0.00 C ATOM 58 NH1 ARG A 5 36.231 21.009 29.800 1.00 0.00 N ATOM 59 NH2 ARG A 5 37.403 22.919 29.668 1.00 0.00 N ATOM 0 H ARG A 5 32.107 23.198 29.170 1.00 0.00 H new ATOM 0 HA ARG A 5 31.309 24.379 26.665 1.00 0.00 H new ATOM 0 HB2 ARG A 5 33.041 22.825 25.737 1.00 0.00 H new ATOM 0 HB3 ARG A 5 33.651 23.973 26.913 1.00 0.00 H new ATOM 0 HG2 ARG A 5 33.506 22.178 28.672 1.00 0.00 H new ATOM 0 HG3 ARG A 5 33.024 21.043 27.427 1.00 0.00 H new ATOM 0 HD2 ARG A 5 35.291 20.719 27.236 1.00 0.00 H new ATOM 0 HD3 ARG A 5 35.171 22.110 26.176 1.00 0.00 H new ATOM 0 HE ARG A 5 36.208 23.450 27.749 1.00 0.00 H new ATOM 0 HH11 ARG A 5 35.524 20.381 29.417 1.00 0.00 H new ATOM 0 HH12 ARG A 5 36.709 20.770 30.669 1.00 0.00 H new ATOM 0 HH21 ARG A 5 37.622 23.791 29.187 1.00 0.00 H new ATOM 0 HH22 ARG A 5 37.882 22.682 30.537 1.00 0.00 H new ATOM 73 N CYS A 6 30.524 22.322 25.409 1.00 0.00 N ATOM 74 CA CYS A 6 29.729 21.320 24.717 1.00 0.00 C ATOM 75 C CYS A 6 30.583 20.035 24.626 1.00 0.00 C ATOM 76 O CYS A 6 31.809 20.115 24.677 1.00 0.00 O ATOM 77 CB CYS A 6 29.311 21.839 23.333 1.00 0.00 C ATOM 78 SG CYS A 6 28.881 23.558 23.026 1.00 0.00 S ATOM 0 H CYS A 6 30.968 22.996 24.785 1.00 0.00 H new ATOM 0 HA CYS A 6 28.807 21.102 25.256 1.00 0.00 H new ATOM 0 HB2 CYS A 6 30.126 21.597 22.651 1.00 0.00 H new ATOM 0 HB3 CYS A 6 28.451 21.244 23.025 1.00 0.00 H new ATOM 218 N LEU A 18 35.693 27.630 27.723 1.00 0.00 N ATOM 219 CA LEU A 18 34.302 27.630 28.148 1.00 0.00 C ATOM 220 C LEU A 18 33.446 28.796 27.616 1.00 0.00 C ATOM 221 O LEU A 18 32.955 29.637 28.365 1.00 0.00 O ATOM 222 CB LEU A 18 34.243 27.331 29.650 1.00 0.00 C ATOM 223 CG LEU A 18 34.951 25.992 29.930 1.00 0.00 C ATOM 224 CD1 LEU A 18 35.304 25.967 31.381 1.00 0.00 C ATOM 225 CD2 LEU A 18 33.993 24.863 29.633 1.00 0.00 C ATOM 0 HA LEU A 18 33.776 26.815 27.651 1.00 0.00 H new ATOM 0 HB2 LEU A 18 34.722 28.133 30.211 1.00 0.00 H new ATOM 0 HB3 LEU A 18 33.206 27.284 29.983 1.00 0.00 H new ATOM 0 HG LEU A 18 35.843 25.883 29.313 1.00 0.00 H new ATOM 0 HD11 LEU A 18 35.809 25.030 31.617 1.00 0.00 H new ATOM 0 HD12 LEU A 18 35.965 26.803 31.609 1.00 0.00 H new ATOM 0 HD13 LEU A 18 34.396 26.050 31.978 1.00 0.00 H new ATOM 0 HD21 LEU A 18 34.483 23.909 29.828 1.00 0.00 H new ATOM 0 HD22 LEU A 18 33.113 24.955 30.270 1.00 0.00 H new ATOM 0 HD23 LEU A 18 33.690 24.908 28.587 1.00 0.00 H new ATOM 237 N SER A 19 33.248 28.802 26.291 1.00 0.00 N ATOM 238 CA SER A 19 32.425 29.755 25.527 1.00 0.00 C ATOM 239 C SER A 19 30.933 29.447 25.716 1.00 0.00 C ATOM 240 O SER A 19 30.080 30.238 25.319 1.00 0.00 O ATOM 241 CB SER A 19 32.785 29.690 24.039 1.00 0.00 C ATOM 242 OG SER A 19 32.132 30.731 23.341 1.00 0.00 O ATOM 0 H SER A 19 33.681 28.103 25.687 1.00 0.00 H new ATOM 0 HA SER A 19 32.626 30.760 25.899 1.00 0.00 H new ATOM 0 HB2 SER A 19 33.864 29.777 23.913 1.00 0.00 H new ATOM 0 HB3 SER A 19 32.492 28.724 23.627 1.00 0.00 H new ATOM 0 HG SER A 19 31.218 30.830 23.681 1.00 0.00 H new ATOM 248 N GLY A 20 30.631 28.256 26.247 1.00 0.00 N ATOM 249 CA GLY A 20 29.311 27.753 26.581 1.00 0.00 C ATOM 250 C GLY A 20 29.071 28.071 28.059 1.00 0.00 C ATOM 251 O GLY A 20 29.955 28.569 28.766 1.00 0.00 O ATOM 0 H GLY A 20 31.360 27.578 26.466 1.00 0.00 H new ATOM 0 HA2 GLY A 20 28.550 28.222 25.957 1.00 0.00 H new ATOM 0 HA3 GLY A 20 29.251 26.679 26.403 1.00 0.00 H new ATOM 255 N THR A 21 27.879 27.816 28.584 1.00 0.00 N ATOM 256 CA THR A 21 27.568 28.157 29.970 1.00 0.00 C ATOM 257 C THR A 21 26.455 27.308 30.541 1.00 0.00 C ATOM 258 O THR A 21 25.528 26.909 29.835 1.00 0.00 O ATOM 259 CB THR A 21 27.092 29.627 30.006 1.00 0.00 C ATOM 260 OG1 THR A 21 28.053 30.486 29.431 1.00 0.00 O ATOM 261 CG2 THR A 21 26.842 30.230 31.377 1.00 0.00 C ATOM 0 H THR A 21 27.113 27.376 28.074 1.00 0.00 H new ATOM 0 HA THR A 21 28.467 27.988 30.563 1.00 0.00 H new ATOM 0 HB THR A 21 26.148 29.564 29.465 1.00 0.00 H new ATOM 0 HG1 THR A 21 27.652 30.967 28.677 1.00 0.00 H new ATOM 0 HG21 THR A 21 26.513 31.263 31.266 1.00 0.00 H new ATOM 0 HG22 THR A 21 26.071 29.657 31.891 1.00 0.00 H new ATOM 0 HG23 THR A 21 27.763 30.203 31.960 1.00 0.00 H new ATOM 269 N VAL A 22 26.551 27.065 31.844 1.00 0.00 N ATOM 270 CA VAL A 22 25.610 26.343 32.657 1.00 0.00 C ATOM 271 C VAL A 22 24.629 27.313 33.268 1.00 0.00 C ATOM 272 O VAL A 22 24.965 28.398 33.755 1.00 0.00 O ATOM 273 CB VAL A 22 26.294 25.477 33.705 1.00 0.00 C ATOM 274 CG1 VAL A 22 25.636 25.421 35.092 1.00 0.00 C ATOM 275 CG2 VAL A 22 26.545 24.164 33.038 1.00 0.00 C ATOM 0 H VAL A 22 27.349 27.396 32.387 1.00 0.00 H new ATOM 0 HA VAL A 22 25.063 25.648 32.020 1.00 0.00 H new ATOM 0 HB VAL A 22 27.234 25.936 34.012 1.00 0.00 H new ATOM 0 HG11 VAL A 22 26.219 24.772 35.745 1.00 0.00 H new ATOM 0 HG12 VAL A 22 25.598 26.424 35.517 1.00 0.00 H new ATOM 0 HG13 VAL A 22 24.624 25.027 34.999 1.00 0.00 H new ATOM 0 HG21 VAL A 22 27.037 23.489 33.738 1.00 0.00 H new ATOM 0 HG22 VAL A 22 25.597 23.730 32.721 1.00 0.00 H new ATOM 0 HG23 VAL A 22 27.184 24.314 32.168 1.00 0.00 H new ATOM 285 N TRP A 23 23.410 26.818 33.280 1.00 0.00 N ATOM 286 CA TRP A 23 22.217 27.457 33.764 1.00 0.00 C ATOM 287 C TRP A 23 21.594 26.405 34.610 1.00 0.00 C ATOM 288 O TRP A 23 21.243 25.305 34.177 1.00 0.00 O ATOM 289 CB TRP A 23 21.316 27.866 32.608 1.00 0.00 C ATOM 290 CG TRP A 23 22.060 28.471 31.476 1.00 0.00 C ATOM 291 CD1 TRP A 23 22.529 27.791 30.406 1.00 0.00 C ATOM 292 CD2 TRP A 23 22.580 29.825 31.373 1.00 0.00 C ATOM 293 NE1 TRP A 23 23.269 28.650 29.624 1.00 0.00 N ATOM 294 CE2 TRP A 23 23.307 29.910 30.162 1.00 0.00 C ATOM 295 CE3 TRP A 23 22.532 30.983 32.178 1.00 0.00 C ATOM 296 CZ2 TRP A 23 23.900 31.093 29.747 1.00 0.00 C ATOM 297 CZ3 TRP A 23 23.079 32.205 31.734 1.00 0.00 C ATOM 298 CH2 TRP A 23 23.736 32.262 30.493 1.00 0.00 C ATOM 0 H TRP A 23 23.218 25.883 32.921 1.00 0.00 H new ATOM 0 HA TRP A 23 22.406 28.379 34.314 1.00 0.00 H new ATOM 0 HB2 TRP A 23 20.773 26.991 32.252 1.00 0.00 H new ATOM 0 HB3 TRP A 23 20.573 28.578 32.968 1.00 0.00 H new ATOM 0 HD1 TRP A 23 22.352 26.746 30.198 1.00 0.00 H new ATOM 0 HE1 TRP A 23 23.730 28.382 28.755 1.00 0.00 H new ATOM 0 HE3 TRP A 23 22.068 30.933 33.152 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 24.491 31.110 28.843 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 22.993 33.092 32.344 1.00 0.00 H new ATOM 0 HH2 TRP A 23 24.111 33.203 30.119 1.00 0.00 H new ATOM 309 N VAL A 24 21.654 26.693 35.891 1.00 0.00 N ATOM 310 CA VAL A 24 21.145 25.746 36.839 1.00 0.00 C ATOM 311 C VAL A 24 19.648 25.808 36.792 1.00 0.00 C ATOM 312 O VAL A 24 19.060 26.798 36.354 1.00 0.00 O ATOM 313 CB VAL A 24 21.771 25.885 38.204 1.00 0.00 C ATOM 314 CG1 VAL A 24 23.279 26.126 37.954 1.00 0.00 C ATOM 315 CG2 VAL A 24 20.936 26.836 39.066 1.00 0.00 C ATOM 0 H VAL A 24 22.039 27.551 36.286 1.00 0.00 H new ATOM 0 HA VAL A 24 21.437 24.731 36.568 1.00 0.00 H new ATOM 0 HB VAL A 24 21.753 25.007 38.850 1.00 0.00 H new ATOM 0 HG11 VAL A 24 23.793 26.236 38.909 1.00 0.00 H new ATOM 0 HG12 VAL A 24 23.698 25.278 37.412 1.00 0.00 H new ATOM 0 HG13 VAL A 24 23.410 27.034 37.365 1.00 0.00 H new ATOM 0 HG21 VAL A 24 21.394 26.932 40.050 1.00 0.00 H new ATOM 0 HG22 VAL A 24 20.892 27.815 38.589 1.00 0.00 H new ATOM 0 HG23 VAL A 24 19.927 26.439 39.173 1.00 0.00 H new ATOM 325 N GLY A 25 19.038 24.751 37.285 1.00 0.00 N ATOM 326 CA GLY A 25 17.594 24.705 37.219 1.00 0.00 C ATOM 327 C GLY A 25 17.206 24.254 35.779 1.00 0.00 C ATOM 328 O GLY A 25 16.630 23.182 35.622 1.00 0.00 O ATOM 0 H GLY A 25 19.493 23.947 37.717 1.00 0.00 H new ATOM 0 HA2 GLY A 25 17.198 24.009 37.959 1.00 0.00 H new ATOM 0 HA3 GLY A 25 17.168 25.683 37.442 1.00 0.00 H new ATOM 332 N SER A 26 17.557 25.048 34.745 1.00 0.00 N ATOM 333 CA SER A 26 17.388 24.866 33.281 1.00 0.00 C ATOM 334 C SER A 26 18.005 26.046 32.468 1.00 0.00 C ATOM 335 O SER A 26 18.292 27.098 33.038 1.00 0.00 O ATOM 336 CB SER A 26 15.927 24.616 32.882 1.00 0.00 C ATOM 337 OG SER A 26 15.850 24.004 31.603 1.00 0.00 O ATOM 0 H SER A 26 18.020 25.937 34.935 1.00 0.00 H new ATOM 0 HA SER A 26 17.945 23.965 33.023 1.00 0.00 H new ATOM 0 HB2 SER A 26 15.447 23.979 33.624 1.00 0.00 H new ATOM 0 HB3 SER A 26 15.382 25.560 32.872 1.00 0.00 H new ATOM 0 HG SER A 26 16.267 23.118 31.639 1.00 0.00 H new ATOM 343 N CYS A 27 18.201 25.879 31.151 1.00 0.00 N ATOM 344 CA CYS A 27 18.805 26.801 30.162 1.00 0.00 C ATOM 345 C CYS A 27 18.260 28.238 30.095 1.00 0.00 C ATOM 346 O CYS A 27 17.090 28.531 30.334 1.00 0.00 O ATOM 347 CB CYS A 27 18.641 26.159 28.773 1.00 0.00 C ATOM 348 SG CYS A 27 19.815 26.635 27.480 1.00 0.00 S ATOM 0 H CYS A 27 17.913 25.010 30.702 1.00 0.00 H new ATOM 0 HA CYS A 27 19.836 26.926 30.492 1.00 0.00 H new ATOM 0 HB2 CYS A 27 18.697 25.077 28.895 1.00 0.00 H new ATOM 0 HB3 CYS A 27 17.637 26.387 28.415 1.00 0.00 H new ATOM 353 N ALA A 28 19.159 29.132 29.677 1.00 0.00 N ATOM 354 CA ALA A 28 18.923 30.547 29.459 1.00 0.00 C ATOM 355 C ALA A 28 18.034 30.771 28.223 1.00 0.00 C ATOM 356 O ALA A 28 18.285 30.225 27.152 1.00 0.00 O ATOM 357 CB ALA A 28 20.289 31.211 29.259 1.00 0.00 C ATOM 0 H ALA A 28 20.122 28.866 29.472 1.00 0.00 H new ATOM 0 HA ALA A 28 18.403 30.979 30.314 1.00 0.00 H new ATOM 0 HB1 ALA A 28 20.153 32.279 29.092 1.00 0.00 H new ATOM 0 HB2 ALA A 28 20.902 31.058 30.148 1.00 0.00 H new ATOM 0 HB3 ALA A 28 20.786 30.769 28.395 1.00 0.00 H new ATOM 363 N SER A 29 17.058 31.663 28.379 1.00 0.00 N ATOM 364 CA SER A 29 15.991 32.110 27.467 1.00 0.00 C ATOM 365 C SER A 29 16.179 31.936 25.946 1.00 0.00 C ATOM 366 O SER A 29 15.292 31.404 25.284 1.00 0.00 O ATOM 367 CB SER A 29 15.692 33.576 27.835 1.00 0.00 C ATOM 368 OG SER A 29 16.139 34.498 26.863 1.00 0.00 O ATOM 0 H SER A 29 16.982 32.160 29.267 1.00 0.00 H new ATOM 0 HA SER A 29 15.158 31.426 27.631 1.00 0.00 H new ATOM 0 HB2 SER A 29 14.618 33.697 27.973 1.00 0.00 H new ATOM 0 HB3 SER A 29 16.164 33.807 28.790 1.00 0.00 H new ATOM 0 HG SER A 29 15.920 35.409 27.151 1.00 0.00 H new ATOM 374 N GLY A 30 17.325 32.368 25.412 1.00 0.00 N ATOM 375 CA GLY A 30 17.672 32.350 23.986 1.00 0.00 C ATOM 376 C GLY A 30 18.787 31.399 23.562 1.00 0.00 C ATOM 377 O GLY A 30 19.304 31.517 22.447 1.00 0.00 O ATOM 0 H GLY A 30 18.071 32.758 25.988 1.00 0.00 H new ATOM 0 HA2 GLY A 30 16.775 32.095 23.421 1.00 0.00 H new ATOM 0 HA3 GLY A 30 17.957 33.360 23.693 1.00 0.00 H new ATOM 381 N TRP A 31 19.242 30.536 24.463 1.00 0.00 N ATOM 382 CA TRP A 31 20.269 29.528 24.190 1.00 0.00 C ATOM 383 C TRP A 31 19.649 28.143 23.978 1.00 0.00 C ATOM 384 O TRP A 31 18.440 27.963 24.078 1.00 0.00 O ATOM 385 CB TRP A 31 21.259 29.400 25.342 1.00 0.00 C ATOM 386 CG TRP A 31 21.964 30.600 25.896 1.00 0.00 C ATOM 387 CD1 TRP A 31 21.477 31.835 26.177 1.00 0.00 C ATOM 388 CD2 TRP A 31 23.365 30.650 26.268 1.00 0.00 C ATOM 389 NE1 TRP A 31 22.520 32.661 26.559 1.00 0.00 N ATOM 390 CE2 TRP A 31 23.719 31.988 26.572 1.00 0.00 C ATOM 391 CE3 TRP A 31 24.393 29.695 26.296 1.00 0.00 C ATOM 392 CZ2 TRP A 31 25.046 32.366 26.804 1.00 0.00 C ATOM 393 CZ3 TRP A 31 25.705 30.037 26.657 1.00 0.00 C ATOM 394 CH2 TRP A 31 26.043 31.377 26.891 1.00 0.00 C ATOM 0 H TRP A 31 18.903 30.514 25.425 1.00 0.00 H new ATOM 0 HA TRP A 31 20.781 29.864 23.288 1.00 0.00 H new ATOM 0 HB2 TRP A 31 20.725 28.934 26.170 1.00 0.00 H new ATOM 0 HB3 TRP A 31 22.029 28.697 25.023 1.00 0.00 H new ATOM 0 HD1 TRP A 31 20.439 32.127 26.113 1.00 0.00 H new ATOM 0 HE1 TRP A 31 22.413 33.646 26.801 1.00 0.00 H new ATOM 0 HE3 TRP A 31 24.169 28.672 26.033 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 25.303 33.409 26.915 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 26.456 29.267 26.755 1.00 0.00 H new ATOM 0 HH2 TRP A 31 27.059 31.648 27.136 1.00 0.00 H new ATOM 405 N HIS A 32 20.485 27.140 23.663 1.00 0.00 N ATOM 406 CA HIS A 32 19.999 25.765 23.498 1.00 0.00 C ATOM 407 C HIS A 32 21.095 24.771 23.853 1.00 0.00 C ATOM 408 O HIS A 32 22.285 25.127 23.898 1.00 0.00 O ATOM 409 CB HIS A 32 19.520 25.473 22.058 1.00 0.00 C ATOM 410 CG HIS A 32 18.677 26.544 21.426 1.00 0.00 C ATOM 411 ND1 HIS A 32 17.304 26.610 21.419 1.00 0.00 N ATOM 412 CD2 HIS A 32 19.157 27.688 20.856 1.00 0.00 C ATOM 413 CE1 HIS A 32 16.961 27.783 20.854 1.00 0.00 C ATOM 414 NE2 HIS A 32 18.059 28.473 20.490 1.00 0.00 N ATOM 0 H HIS A 32 21.488 27.255 23.519 1.00 0.00 H new ATOM 0 HA HIS A 32 19.148 25.656 24.171 1.00 0.00 H new ATOM 0 HB2 HIS A 32 20.395 25.306 21.430 1.00 0.00 H new ATOM 0 HB3 HIS A 32 18.950 24.544 22.065 1.00 0.00 H new ATOM 0 HD2 HIS A 32 20.197 27.941 20.713 1.00 0.00 H new ATOM 0 HE1 HIS A 32 15.946 28.124 20.712 1.00 0.00 H new ATOM 0 HE2 HIS A 32 18.085 29.387 20.037 1.00 0.00 H new ATOM 422 N LYS A 33 20.689 23.517 24.032 1.00 0.00 N ATOM 423 CA LYS A 33 21.579 22.400 24.323 1.00 0.00 C ATOM 424 C LYS A 33 22.552 22.094 23.208 1.00 0.00 C ATOM 425 O LYS A 33 22.176 21.811 22.076 1.00 0.00 O ATOM 426 CB LYS A 33 20.797 21.111 24.618 1.00 0.00 C ATOM 427 CG LYS A 33 20.913 20.779 26.083 1.00 0.00 C ATOM 428 CD LYS A 33 20.085 21.825 26.823 1.00 0.00 C ATOM 429 CE LYS A 33 20.042 21.361 28.241 1.00 0.00 C ATOM 430 NZ LYS A 33 19.241 20.127 28.329 1.00 0.00 N ATOM 0 H LYS A 33 19.708 23.244 23.977 1.00 0.00 H new ATOM 0 HA LYS A 33 22.139 22.724 25.200 1.00 0.00 H new ATOM 0 HB2 LYS A 33 19.750 21.237 24.344 1.00 0.00 H new ATOM 0 HB3 LYS A 33 21.187 20.290 24.016 1.00 0.00 H new ATOM 0 HG2 LYS A 33 20.542 19.774 26.285 1.00 0.00 H new ATOM 0 HG3 LYS A 33 21.953 20.805 26.407 1.00 0.00 H new ATOM 0 HD2 LYS A 33 20.539 22.813 26.746 1.00 0.00 H new ATOM 0 HD3 LYS A 33 19.082 21.902 26.403 1.00 0.00 H new ATOM 0 HE2 LYS A 33 21.053 21.178 28.606 1.00 0.00 H new ATOM 0 HE3 LYS A 33 19.609 22.135 28.875 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 18.513 20.237 29.064 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 18.784 19.944 27.413 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 19.860 19.328 28.572 1.00 0.00 H new ATOM 444 N CYS A 34 23.815 22.161 23.573 1.00 0.00 N ATOM 445 CA CYS A 34 24.913 21.847 22.698 1.00 0.00 C ATOM 446 C CYS A 34 25.324 20.368 22.938 1.00 0.00 C ATOM 447 O CYS A 34 26.298 19.932 22.327 1.00 0.00 O ATOM 448 CB CYS A 34 26.013 22.848 23.042 1.00 0.00 C ATOM 449 SG CYS A 34 27.291 23.154 21.800 1.00 0.00 S ATOM 0 H CYS A 34 24.108 22.442 24.509 1.00 0.00 H new ATOM 0 HA CYS A 34 24.675 21.931 21.638 1.00 0.00 H new ATOM 0 HB2 CYS A 34 25.538 23.801 23.276 1.00 0.00 H new ATOM 0 HB3 CYS A 34 26.505 22.505 23.952 1.00 0.00 H new ATOM 454 N ASN A 35 24.617 19.588 23.793 1.00 0.00 N ATOM 455 CA ASN A 35 25.018 18.204 24.090 1.00 0.00 C ATOM 456 C ASN A 35 23.874 17.320 24.632 1.00 0.00 C ATOM 457 O ASN A 35 22.792 17.829 24.928 1.00 0.00 O ATOM 458 CB ASN A 35 26.210 18.267 25.052 1.00 0.00 C ATOM 459 CG ASN A 35 25.967 19.020 26.346 1.00 0.00 C ATOM 460 OD1 ASN A 35 25.283 20.034 26.425 1.00 0.00 O ATOM 461 ND2 ASN A 35 26.527 18.517 27.403 1.00 0.00 N ATOM 0 H ASN A 35 23.776 19.896 24.281 1.00 0.00 H new ATOM 0 HA ASN A 35 25.301 17.713 23.159 1.00 0.00 H new ATOM 0 HB2 ASN A 35 26.511 17.248 25.296 1.00 0.00 H new ATOM 0 HB3 ASN A 35 27.049 18.732 24.534 1.00 0.00 H new ATOM 0 HD21 ASN A 35 26.400 18.966 28.310 1.00 0.00 H new ATOM 0 HD22 ASN A 35 27.094 17.673 27.327 1.00 0.00 H new ATOM 468 N ASP A 36 24.112 15.998 24.731 1.00 0.00 N ATOM 469 CA ASP A 36 23.105 15.025 25.208 1.00 0.00 C ATOM 470 C ASP A 36 22.913 15.042 26.719 1.00 0.00 C ATOM 471 O ASP A 36 21.832 14.725 27.215 1.00 0.00 O ATOM 472 CB ASP A 36 23.391 13.590 24.724 1.00 0.00 C ATOM 473 CG ASP A 36 22.107 12.806 24.391 1.00 0.00 C ATOM 474 OD1 ASP A 36 21.358 13.256 23.500 1.00 0.00 O ATOM 475 OD2 ASP A 36 21.848 11.709 24.949 1.00 0.00 O ATOM 0 H ASP A 36 25.006 15.573 24.483 1.00 0.00 H new ATOM 0 HA ASP A 36 22.169 15.357 24.759 1.00 0.00 H new ATOM 0 HB2 ASP A 36 24.027 13.630 23.840 1.00 0.00 H new ATOM 0 HB3 ASP A 36 23.948 13.056 25.494 1.00 0.00 H new ATOM 480 N GLU A 37 23.976 15.390 27.437 1.00 0.00 N ATOM 481 CA GLU A 37 24.022 15.540 28.880 1.00 0.00 C ATOM 482 C GLU A 37 23.965 17.042 29.202 1.00 0.00 C ATOM 483 O GLU A 37 23.969 17.884 28.303 1.00 0.00 O ATOM 484 CB GLU A 37 25.266 14.874 29.467 1.00 0.00 C ATOM 485 CG GLU A 37 26.549 15.531 28.973 1.00 0.00 C ATOM 486 CD GLU A 37 27.769 15.083 29.808 1.00 0.00 C ATOM 487 OE1 GLU A 37 28.090 13.872 29.862 1.00 0.00 O ATOM 488 OE2 GLU A 37 28.336 15.929 30.547 1.00 0.00 O ATOM 0 H GLU A 37 24.876 15.585 26.999 1.00 0.00 H new ATOM 0 HA GLU A 37 23.169 15.039 29.338 1.00 0.00 H new ATOM 0 HB2 GLU A 37 25.227 14.927 30.555 1.00 0.00 H new ATOM 0 HB3 GLU A 37 25.273 13.817 29.199 1.00 0.00 H new ATOM 0 HG2 GLU A 37 26.710 15.277 27.925 1.00 0.00 H new ATOM 0 HG3 GLU A 37 26.448 16.615 29.026 1.00 0.00 H new ATOM 495 N TYR A 38 23.962 17.435 30.475 1.00 0.00 N ATOM 496 CA TYR A 38 23.855 18.837 30.859 1.00 0.00 C ATOM 497 C TYR A 38 24.712 19.092 32.089 1.00 0.00 C ATOM 498 O TYR A 38 25.678 19.850 32.044 1.00 0.00 O ATOM 499 CB TYR A 38 22.395 19.157 31.147 1.00 0.00 C ATOM 500 CG TYR A 38 21.400 18.196 30.614 1.00 0.00 C ATOM 501 CD1 TYR A 38 21.155 18.211 29.240 1.00 0.00 C ATOM 502 CD2 TYR A 38 20.969 17.159 31.443 1.00 0.00 C ATOM 503 CE1 TYR A 38 20.532 17.101 28.654 1.00 0.00 C ATOM 504 CE2 TYR A 38 20.345 16.049 30.864 1.00 0.00 C ATOM 505 CZ TYR A 38 20.140 16.008 29.465 1.00 0.00 C ATOM 506 OH TYR A 38 19.709 14.865 28.880 1.00 0.00 O ATOM 0 H TYR A 38 24.033 16.792 31.264 1.00 0.00 H new ATOM 0 HA TYR A 38 24.209 19.479 30.052 1.00 0.00 H new ATOM 0 HB2 TYR A 38 22.265 19.222 32.227 1.00 0.00 H new ATOM 0 HB3 TYR A 38 22.173 20.143 30.739 1.00 0.00 H new ATOM 0 HD1 TYR A 38 21.440 19.062 28.640 1.00 0.00 H new ATOM 0 HD2 TYR A 38 21.115 17.213 32.512 1.00 0.00 H new ATOM 0 HE1 TYR A 38 20.352 17.079 27.589 1.00 0.00 H new ATOM 0 HE2 TYR A 38 20.021 15.226 31.483 1.00 0.00 H new ATOM 0 HH TYR A 38 20.387 14.545 28.248 1.00 0.00 H new ATOM 516 N ASN A 39 24.318 18.440 33.184 1.00 0.00 N ATOM 517 CA ASN A 39 24.962 18.443 34.474 1.00 0.00 C ATOM 518 C ASN A 39 24.207 17.657 35.543 1.00 0.00 C ATOM 519 O ASN A 39 23.063 17.245 35.380 1.00 0.00 O ATOM 520 CB ASN A 39 25.321 19.861 34.972 1.00 0.00 C ATOM 521 CG ASN A 39 26.799 19.894 35.296 1.00 0.00 C ATOM 522 OD1 ASN A 39 27.280 19.225 36.194 1.00 0.00 O ATOM 523 ND2 ASN A 39 27.557 20.593 34.502 1.00 0.00 N ATOM 0 H ASN A 39 23.480 17.858 33.179 1.00 0.00 H new ATOM 0 HA ASN A 39 25.899 17.913 34.305 1.00 0.00 H new ATOM 0 HB2 ASN A 39 25.083 20.602 34.209 1.00 0.00 H new ATOM 0 HB3 ASN A 39 24.734 20.113 35.855 1.00 0.00 H new ATOM 0 HD21 ASN A 39 28.569 20.586 34.626 1.00 0.00 H new ATOM 0 HD22 ASN A 39 27.139 21.148 33.755 1.00 0.00 H new ATOM 530 N ILE A 40 24.901 17.520 36.666 1.00 0.00 N ATOM 531 CA ILE A 40 24.552 16.906 37.930 1.00 0.00 C ATOM 532 C ILE A 40 23.217 17.372 38.524 1.00 0.00 C ATOM 533 O ILE A 40 22.431 16.615 39.090 1.00 0.00 O ATOM 534 CB ILE A 40 25.717 17.302 38.868 1.00 0.00 C ATOM 535 CG1 ILE A 40 25.640 16.713 40.272 1.00 0.00 C ATOM 536 CG2 ILE A 40 25.784 18.814 39.072 1.00 0.00 C ATOM 537 CD1 ILE A 40 25.466 15.205 40.154 1.00 0.00 C ATOM 0 H ILE A 40 25.851 17.890 36.710 1.00 0.00 H new ATOM 0 HA ILE A 40 24.417 15.832 37.798 1.00 0.00 H new ATOM 0 HB ILE A 40 26.590 16.902 38.353 1.00 0.00 H new ATOM 0 HG12 ILE A 40 26.546 16.947 40.831 1.00 0.00 H new ATOM 0 HG13 ILE A 40 24.805 17.149 40.820 1.00 0.00 H new ATOM 0 HG21 ILE A 40 26.614 19.055 39.736 1.00 0.00 H new ATOM 0 HG22 ILE A 40 25.934 19.305 38.110 1.00 0.00 H new ATOM 0 HG23 ILE A 40 24.851 19.163 39.515 1.00 0.00 H new ATOM 0 HD11 ILE A 40 25.409 14.766 41.150 1.00 0.00 H new ATOM 0 HD12 ILE A 40 24.548 14.986 39.608 1.00 0.00 H new ATOM 0 HD13 ILE A 40 26.316 14.781 39.619 1.00 0.00 H new ATOM 549 N ALA A 41 23.010 18.667 38.338 1.00 0.00 N ATOM 550 CA ALA A 41 21.923 19.496 38.793 1.00 0.00 C ATOM 551 C ALA A 41 21.377 20.427 37.709 1.00 0.00 C ATOM 552 O ALA A 41 20.181 20.596 37.506 1.00 0.00 O ATOM 553 CB ALA A 41 22.548 20.358 39.903 1.00 0.00 C ATOM 0 H ALA A 41 23.682 19.217 37.802 1.00 0.00 H new ATOM 0 HA ALA A 41 21.084 18.876 39.109 1.00 0.00 H new ATOM 0 HB1 ALA A 41 21.792 21.027 40.314 1.00 0.00 H new ATOM 0 HB2 ALA A 41 22.929 19.712 40.694 1.00 0.00 H new ATOM 0 HB3 ALA A 41 23.367 20.947 39.489 1.00 0.00 H new ATOM 559 N TYR A 42 22.334 21.083 37.064 1.00 0.00 N ATOM 560 CA TYR A 42 22.235 22.079 36.029 1.00 0.00 C ATOM 561 C TYR A 42 22.123 21.562 34.611 1.00 0.00 C ATOM 562 O TYR A 42 22.008 20.372 34.343 1.00 0.00 O ATOM 563 CB TYR A 42 23.534 22.856 36.032 1.00 0.00 C ATOM 564 CG TYR A 42 24.373 22.908 37.242 1.00 0.00 C ATOM 565 CD1 TYR A 42 23.770 23.149 38.462 1.00 0.00 C ATOM 566 CD2 TYR A 42 25.755 22.852 37.095 1.00 0.00 C ATOM 567 CE1 TYR A 42 24.553 23.424 39.570 1.00 0.00 C ATOM 568 CE2 TYR A 42 26.560 23.042 38.226 1.00 0.00 C ATOM 569 CZ TYR A 42 25.968 23.353 39.479 1.00 0.00 C ATOM 570 OH TYR A 42 26.741 23.625 40.565 1.00 0.00 O ATOM 0 H TYR A 42 23.312 20.899 37.289 1.00 0.00 H new ATOM 0 HA TYR A 42 21.325 22.634 36.259 1.00 0.00 H new ATOM 0 HB2 TYR A 42 24.152 22.453 35.230 1.00 0.00 H new ATOM 0 HB3 TYR A 42 23.294 23.885 35.763 1.00 0.00 H new ATOM 0 HD1 TYR A 42 22.694 23.123 38.550 1.00 0.00 H new ATOM 0 HD2 TYR A 42 26.199 22.666 36.128 1.00 0.00 H new ATOM 0 HE1 TYR A 42 24.086 23.693 40.506 1.00 0.00 H new ATOM 0 HE2 TYR A 42 27.633 22.952 38.145 1.00 0.00 H new ATOM 0 HH TYR A 42 27.686 23.528 40.326 1.00 0.00 H new ATOM 580 N GLU A 43 22.288 22.521 33.708 1.00 0.00 N ATOM 581 CA GLU A 43 22.300 22.279 32.290 1.00 0.00 C ATOM 582 C GLU A 43 23.298 23.153 31.567 1.00 0.00 C ATOM 583 O GLU A 43 23.337 24.360 31.775 1.00 0.00 O ATOM 584 CB GLU A 43 20.994 22.560 31.589 1.00 0.00 C ATOM 585 CG GLU A 43 19.819 21.572 31.691 1.00 0.00 C ATOM 586 CD GLU A 43 18.496 22.190 31.197 1.00 0.00 C ATOM 587 OE1 GLU A 43 18.538 23.144 30.396 1.00 0.00 O ATOM 588 OE2 GLU A 43 17.400 21.707 31.559 1.00 0.00 O ATOM 0 H GLU A 43 22.419 23.502 33.956 1.00 0.00 H new ATOM 0 HA GLU A 43 22.543 21.218 32.242 1.00 0.00 H new ATOM 0 HB2 GLU A 43 20.636 23.523 31.953 1.00 0.00 H new ATOM 0 HB3 GLU A 43 21.219 22.683 30.529 1.00 0.00 H new ATOM 0 HG2 GLU A 43 20.043 20.681 31.105 1.00 0.00 H new ATOM 0 HG3 GLU A 43 19.704 21.252 32.727 1.00 0.00 H new ATOM 595 N CYS A 44 24.035 22.530 30.658 1.00 0.00 N ATOM 596 CA CYS A 44 25.012 23.163 29.804 1.00 0.00 C ATOM 597 C CYS A 44 24.357 23.544 28.467 1.00 0.00 C ATOM 598 O CYS A 44 23.665 22.744 27.830 1.00 0.00 O ATOM 599 CB CYS A 44 26.151 22.163 29.592 1.00 0.00 C ATOM 600 SG CYS A 44 27.748 22.873 29.149 1.00 0.00 S ATOM 0 H CYS A 44 23.960 21.526 30.494 1.00 0.00 H new ATOM 0 HA CYS A 44 25.400 24.076 30.255 1.00 0.00 H new ATOM 0 HB2 CYS A 44 26.274 21.582 30.506 1.00 0.00 H new ATOM 0 HB3 CYS A 44 25.855 21.465 28.809 1.00 0.00 H new ATOM 605 N CYS A 45 24.523 24.793 28.059 1.00 0.00 N ATOM 606 CA CYS A 45 24.035 25.329 26.797 1.00 0.00 C ATOM 607 C CYS A 45 25.147 26.159 26.170 1.00 0.00 C ATOM 608 O CYS A 45 26.174 26.458 26.776 1.00 0.00 O ATOM 609 CB CYS A 45 22.760 26.167 26.960 1.00 0.00 C ATOM 610 SG CYS A 45 21.344 25.310 27.687 1.00 0.00 S ATOM 0 H CYS A 45 25.019 25.487 28.618 1.00 0.00 H new ATOM 0 HA CYS A 45 23.764 24.495 26.149 1.00 0.00 H new ATOM 0 HB2 CYS A 45 22.994 27.033 27.579 1.00 0.00 H new ATOM 0 HB3 CYS A 45 22.468 26.545 25.980 1.00 0.00 H new ATOM 615 N LYS A 46 24.911 26.575 24.933 1.00 0.00 N ATOM 616 CA LYS A 46 25.826 27.424 24.175 1.00 0.00 C ATOM 617 C LYS A 46 25.081 28.560 23.464 1.00 0.00 C ATOM 618 O LYS A 46 23.853 28.489 23.329 1.00 0.00 O ATOM 619 CB LYS A 46 26.765 26.531 23.344 1.00 0.00 C ATOM 620 CG LYS A 46 26.435 26.435 21.881 1.00 0.00 C ATOM 621 CD LYS A 46 25.065 25.833 21.708 1.00 0.00 C ATOM 622 CE LYS A 46 24.142 26.820 21.035 1.00 0.00 C ATOM 623 NZ LYS A 46 22.776 26.694 21.600 1.00 0.00 N ATOM 0 H LYS A 46 24.066 26.329 24.418 1.00 0.00 H new ATOM 0 HA LYS A 46 26.498 27.987 24.823 1.00 0.00 H new ATOM 0 HB2 LYS A 46 27.782 26.909 23.446 1.00 0.00 H new ATOM 0 HB3 LYS A 46 26.754 25.527 23.768 1.00 0.00 H new ATOM 0 HG2 LYS A 46 26.468 27.425 21.425 1.00 0.00 H new ATOM 0 HG3 LYS A 46 27.179 25.824 21.370 1.00 0.00 H new ATOM 0 HD2 LYS A 46 25.133 24.923 21.112 1.00 0.00 H new ATOM 0 HD3 LYS A 46 24.660 25.549 22.679 1.00 0.00 H new ATOM 0 HE2 LYS A 46 24.513 27.835 21.178 1.00 0.00 H new ATOM 0 HE3 LYS A 46 24.120 26.637 19.961 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 22.104 26.473 20.838 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 22.762 25.931 22.306 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 22.504 27.590 22.053 1.00 0.00 H new ATOM 637 N GLN A 47 25.815 29.554 22.990 1.00 0.00 N ATOM 638 CA GLN A 47 25.323 30.712 22.230 1.00 0.00 C ATOM 639 C GLN A 47 26.374 31.354 21.319 1.00 0.00 C ATOM 640 O GLN A 47 27.571 31.001 21.437 1.00 0.00 O ATOM 641 CB GLN A 47 24.709 31.740 23.197 1.00 0.00 C ATOM 642 CG GLN A 47 23.298 32.061 22.750 1.00 0.00 C ATOM 643 CD GLN A 47 22.644 33.230 23.465 1.00 0.00 C ATOM 644 OE1 GLN A 47 23.243 34.092 24.088 1.00 0.00 O ATOM 645 NE2 GLN A 47 21.340 33.308 23.419 1.00 0.00 N ATOM 0 H GLN A 47 26.825 29.584 23.128 1.00 0.00 H new ATOM 0 HA GLN A 47 24.555 30.343 21.550 1.00 0.00 H new ATOM 0 HB2 GLN A 47 24.701 31.343 24.212 1.00 0.00 H new ATOM 0 HB3 GLN A 47 25.313 32.647 23.215 1.00 0.00 H new ATOM 0 HG2 GLN A 47 23.312 32.271 21.681 1.00 0.00 H new ATOM 0 HG3 GLN A 47 22.678 31.176 22.893 1.00 0.00 H new ATOM 0 HE21 GLN A 47 20.805 32.606 22.908 1.00 0.00 H new ATOM 0 HE22 GLN A 47 20.858 34.071 23.894 1.00 0.00 H new