USER MOD reduce.3.24.130724 H: found=0, std=0, add=330, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 329 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 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 HIS : no HD1:sc= -0.258 K(o=-0.26,f=-2.4!) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 HIS : no HD1:sc= 0 X(o=0,f=-0.014) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ -124:sc= 0.00692 (180deg=0) USER MOD Single : A 34 LYS NZ :NH3+ -168:sc= 2.44 (180deg=2.28) USER MOD Single : A 36 TYR OH : rot 30:sc= 0 USER MOD Single : A 44 GLN : amide:sc= -3.35! C(o=-3.4!,f=-3.4!) USER MOD Single : A 47 SER OG : rot 83:sc= 0.988 USER MOD Single : A 48 HIS : no HD1:sc= 0 X(o=0,f=-0.33) USER MOD Single : A 50 GLN : amide:sc= -0.309 X(o=-0.31,f=0) USER MOD Single : A 51 LYS NZ :NH3+ 157:sc= 1.21 (180deg=1.08) USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 184 N THR A 12 28.607 41.739 36.734 1.00 0.00 N ATOM 185 CA THR A 12 27.177 42.006 37.004 1.00 0.00 C ATOM 186 C THR A 12 26.336 41.265 35.950 1.00 0.00 C ATOM 187 O THR A 12 26.871 40.970 34.883 1.00 0.00 O ATOM 188 CB THR A 12 26.902 43.520 37.047 1.00 0.00 C ATOM 189 OG1 THR A 12 25.527 43.829 37.119 1.00 0.00 O ATOM 190 CG2 THR A 12 27.445 44.224 35.820 1.00 0.00 C ATOM 0 HA THR A 12 26.894 41.630 37.987 1.00 0.00 H new ATOM 0 HB THR A 12 27.405 43.865 37.951 1.00 0.00 H new ATOM 0 HG1 THR A 12 25.411 44.802 37.145 1.00 0.00 H new ATOM 0 HG21 THR A 12 27.231 45.291 35.888 1.00 0.00 H new ATOM 0 HG22 THR A 12 28.523 44.073 35.761 1.00 0.00 H new ATOM 0 HG23 THR A 12 26.972 43.815 34.927 1.00 0.00 H new ATOM 198 N ASP A 13 25.062 40.928 36.187 1.00 0.00 N ATOM 199 CA ASP A 13 24.296 40.031 35.291 1.00 0.00 C ATOM 200 C ASP A 13 24.161 40.532 33.834 1.00 0.00 C ATOM 201 O ASP A 13 24.248 39.744 32.888 1.00 0.00 O ATOM 202 CB ASP A 13 22.894 39.729 35.852 1.00 0.00 C ATOM 203 CG ASP A 13 22.843 38.856 37.113 1.00 0.00 C ATOM 204 OD1 ASP A 13 21.757 38.280 37.366 1.00 0.00 O ATOM 205 OD2 ASP A 13 23.858 38.690 37.833 1.00 0.00 O1- ATOM 0 H ASP A 13 24.532 41.261 36.993 1.00 0.00 H new ATOM 0 HA ASP A 13 24.893 39.120 35.257 1.00 0.00 H new ATOM 0 HB2 ASP A 13 22.401 40.676 36.071 1.00 0.00 H new ATOM 0 HB3 ASP A 13 22.311 39.239 35.072 1.00 0.00 H new ATOM 210 N ALA A 14 23.993 41.839 33.617 1.00 0.00 N ATOM 211 CA ALA A 14 23.995 42.437 32.277 1.00 0.00 C ATOM 212 C ALA A 14 25.379 42.404 31.596 1.00 0.00 C ATOM 213 O ALA A 14 25.477 42.540 30.377 1.00 0.00 O ATOM 214 CB ALA A 14 23.487 43.876 32.387 1.00 0.00 C ATOM 0 H ALA A 14 23.851 42.515 34.367 1.00 0.00 H new ATOM 0 HA ALA A 14 23.338 41.841 31.643 1.00 0.00 H new ATOM 0 HB1 ALA A 14 23.482 44.337 31.399 1.00 0.00 H new ATOM 0 HB2 ALA A 14 22.475 43.875 32.792 1.00 0.00 H new ATOM 0 HB3 ALA A 14 24.142 44.443 33.048 1.00 0.00 H new ATOM 220 N GLU A 15 26.456 42.214 32.359 1.00 0.00 N ATOM 221 CA GLU A 15 27.807 42.030 31.834 1.00 0.00 C ATOM 222 C GLU A 15 28.088 40.540 31.570 1.00 0.00 C ATOM 223 O GLU A 15 28.558 40.172 30.490 1.00 0.00 O ATOM 224 CB GLU A 15 28.813 42.646 32.820 1.00 0.00 C ATOM 225 CG GLU A 15 30.191 42.903 32.195 1.00 0.00 C ATOM 226 CD GLU A 15 30.393 44.332 31.654 1.00 0.00 C ATOM 227 OE1 GLU A 15 29.500 45.209 31.757 1.00 0.00 O ATOM 228 OE2 GLU A 15 31.501 44.600 31.139 1.00 0.00 O1- ATOM 0 H GLU A 15 26.412 42.183 33.378 1.00 0.00 H new ATOM 0 HA GLU A 15 27.908 42.540 30.876 1.00 0.00 H new ATOM 0 HB2 GLU A 15 28.412 43.586 33.199 1.00 0.00 H new ATOM 0 HB3 GLU A 15 28.928 41.981 33.676 1.00 0.00 H new ATOM 0 HG2 GLU A 15 30.958 42.700 32.942 1.00 0.00 H new ATOM 0 HG3 GLU A 15 30.344 42.195 31.380 1.00 0.00 H new ATOM 235 N HIS A 16 27.758 39.667 32.535 1.00 0.00 N ATOM 236 CA HIS A 16 28.028 38.221 32.492 1.00 0.00 C ATOM 237 C HIS A 16 27.367 37.568 31.282 1.00 0.00 C ATOM 238 O HIS A 16 27.986 36.728 30.628 1.00 0.00 O ATOM 239 CB HIS A 16 27.651 37.532 33.829 1.00 0.00 C ATOM 240 CG HIS A 16 26.485 36.561 33.777 1.00 0.00 C ATOM 241 ND1 HIS A 16 25.148 36.918 33.946 1.00 0.00 N ATOM 242 CD2 HIS A 16 26.543 35.229 33.475 1.00 0.00 C ATOM 243 CE1 HIS A 16 24.428 35.810 33.701 1.00 0.00 C ATOM 244 NE2 HIS A 16 25.242 34.774 33.438 1.00 0.00 N ATOM 0 H HIS A 16 27.283 39.955 33.390 1.00 0.00 H new ATOM 0 HA HIS A 16 29.102 38.083 32.369 1.00 0.00 H new ATOM 0 HB2 HIS A 16 28.526 36.997 34.197 1.00 0.00 H new ATOM 0 HB3 HIS A 16 27.420 38.306 34.560 1.00 0.00 H new ATOM 0 HD2 HIS A 16 27.435 34.646 33.299 1.00 0.00 H new ATOM 0 HE1 HIS A 16 23.349 35.760 33.714 1.00 0.00 H new ATOM 0 HE2 HIS A 16 24.948 33.817 33.244 1.00 0.00 H new ATOM 252 N ALA A 17 26.180 38.052 30.898 1.00 0.00 N ATOM 253 CA ALA A 17 25.480 37.587 29.712 1.00 0.00 C ATOM 254 C ALA A 17 26.328 37.643 28.428 1.00 0.00 C ATOM 255 O ALA A 17 26.125 36.790 27.568 1.00 0.00 O ATOM 256 CB ALA A 17 24.202 38.411 29.566 1.00 0.00 C ATOM 0 H ALA A 17 25.682 38.781 31.409 1.00 0.00 H new ATOM 0 HA ALA A 17 25.249 36.530 29.846 1.00 0.00 H new ATOM 0 HB1 ALA A 17 23.656 38.082 28.682 1.00 0.00 H new ATOM 0 HB2 ALA A 17 23.578 38.274 30.449 1.00 0.00 H new ATOM 0 HB3 ALA A 17 24.459 39.465 29.463 1.00 0.00 H new ATOM 262 N LYS A 18 27.302 38.564 28.295 1.00 0.00 N ATOM 263 CA LYS A 18 28.190 38.649 27.118 1.00 0.00 C ATOM 264 C LYS A 18 29.367 37.671 27.169 1.00 0.00 C ATOM 265 O LYS A 18 29.746 37.115 26.142 1.00 0.00 O ATOM 266 CB LYS A 18 28.641 40.107 26.904 1.00 0.00 C ATOM 267 CG LYS A 18 27.480 41.070 26.586 1.00 0.00 C ATOM 268 CD LYS A 18 26.601 40.617 25.413 1.00 0.00 C ATOM 269 CE LYS A 18 25.555 41.682 25.090 1.00 0.00 C ATOM 270 NZ LYS A 18 24.713 41.268 23.948 1.00 0.00 N1+ ATOM 0 H LYS A 18 27.496 39.272 29.003 1.00 0.00 H new ATOM 0 HA LYS A 18 27.612 38.335 26.249 1.00 0.00 H new ATOM 0 HB2 LYS A 18 29.156 40.455 27.800 1.00 0.00 H new ATOM 0 HB3 LYS A 18 29.363 40.139 26.088 1.00 0.00 H new ATOM 0 HG2 LYS A 18 26.857 41.178 27.474 1.00 0.00 H new ATOM 0 HG3 LYS A 18 27.889 42.055 26.362 1.00 0.00 H new ATOM 0 HD2 LYS A 18 27.221 40.430 24.536 1.00 0.00 H new ATOM 0 HD3 LYS A 18 26.108 39.677 25.661 1.00 0.00 H new ATOM 0 HE2 LYS A 18 24.928 41.858 25.964 1.00 0.00 H new ATOM 0 HE3 LYS A 18 26.050 42.625 24.858 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 24.010 42.008 23.748 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 25.311 41.124 23.110 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 24.224 40.380 24.181 1.00 0.00 H new ATOM 284 N PHE A 19 29.889 37.373 28.355 1.00 0.00 N ATOM 285 CA PHE A 19 30.864 36.279 28.558 1.00 0.00 C ATOM 286 C PHE A 19 30.273 34.948 28.084 1.00 0.00 C ATOM 287 O PHE A 19 30.953 34.170 27.413 1.00 0.00 O ATOM 288 CB PHE A 19 31.373 36.252 30.026 1.00 0.00 C ATOM 289 CG PHE A 19 31.050 35.041 30.912 1.00 0.00 C ATOM 290 CD1 PHE A 19 30.419 35.238 32.157 1.00 0.00 C ATOM 291 CD2 PHE A 19 31.387 33.720 30.542 1.00 0.00 C ATOM 292 CE1 PHE A 19 30.039 34.147 32.956 1.00 0.00 C ATOM 293 CE2 PHE A 19 30.950 32.628 31.303 1.00 0.00 C ATOM 294 CZ PHE A 19 30.261 32.839 32.504 1.00 0.00 C ATOM 0 H PHE A 19 29.655 37.877 29.210 1.00 0.00 H new ATOM 0 HA PHE A 19 31.747 36.460 27.945 1.00 0.00 H new ATOM 0 HB2 PHE A 19 32.458 36.357 29.998 1.00 0.00 H new ATOM 0 HB3 PHE A 19 30.979 37.137 30.525 1.00 0.00 H new ATOM 0 HD1 PHE A 19 30.225 36.243 32.502 1.00 0.00 H new ATOM 0 HD2 PHE A 19 31.989 33.550 29.662 1.00 0.00 H new ATOM 0 HE1 PHE A 19 29.576 34.316 33.917 1.00 0.00 H new ATOM 0 HE2 PHE A 19 31.145 31.622 30.963 1.00 0.00 H new ATOM 0 HZ PHE A 19 29.903 31.998 33.079 1.00 0.00 H new ATOM 304 N VAL A 20 28.986 34.749 28.364 1.00 0.00 N ATOM 305 CA VAL A 20 28.234 33.524 28.037 1.00 0.00 C ATOM 306 C VAL A 20 28.073 33.313 26.517 1.00 0.00 C ATOM 307 O VAL A 20 27.853 32.187 26.069 1.00 0.00 O ATOM 308 CB VAL A 20 26.899 33.514 28.819 1.00 0.00 C ATOM 309 CG1 VAL A 20 25.946 32.373 28.455 1.00 0.00 C ATOM 310 CG2 VAL A 20 27.174 33.381 30.325 1.00 0.00 C ATOM 0 H VAL A 20 28.416 35.450 28.837 1.00 0.00 H new ATOM 0 HA VAL A 20 28.810 32.657 28.362 1.00 0.00 H new ATOM 0 HB VAL A 20 26.421 34.456 28.549 1.00 0.00 H new ATOM 0 HG11 VAL A 20 25.039 32.451 29.055 1.00 0.00 H new ATOM 0 HG12 VAL A 20 25.688 32.437 27.398 1.00 0.00 H new ATOM 0 HG13 VAL A 20 26.431 31.417 28.653 1.00 0.00 H new ATOM 0 HG21 VAL A 20 26.229 33.375 30.868 1.00 0.00 H new ATOM 0 HG22 VAL A 20 27.709 32.451 30.516 1.00 0.00 H new ATOM 0 HG23 VAL A 20 27.780 34.223 30.660 1.00 0.00 H new ATOM 320 N GLU A 21 28.266 34.357 25.704 1.00 0.00 N ATOM 321 CA GLU A 21 28.218 34.284 24.239 1.00 0.00 C ATOM 322 C GLU A 21 29.551 33.847 23.636 1.00 0.00 C ATOM 323 O GLU A 21 29.576 32.949 22.799 1.00 0.00 O ATOM 324 CB GLU A 21 27.833 35.642 23.615 1.00 0.00 C ATOM 325 CG GLU A 21 26.723 36.421 24.330 1.00 0.00 C ATOM 326 CD GLU A 21 25.302 35.836 24.223 1.00 0.00 C ATOM 327 OE1 GLU A 21 25.116 34.713 23.699 1.00 0.00 O ATOM 328 OE2 GLU A 21 24.327 36.484 24.681 1.00 0.00 O1- ATOM 0 H GLU A 21 28.464 35.295 26.052 1.00 0.00 H new ATOM 0 HA GLU A 21 27.457 33.538 24.008 1.00 0.00 H new ATOM 0 HB2 GLU A 21 28.724 36.269 23.580 1.00 0.00 H new ATOM 0 HB3 GLU A 21 27.523 35.471 22.584 1.00 0.00 H new ATOM 0 HG2 GLU A 21 26.983 36.497 25.386 1.00 0.00 H new ATOM 0 HG3 GLU A 21 26.706 37.436 23.932 1.00 0.00 H new ATOM 335 N GLY A 22 30.680 34.412 24.085 1.00 0.00 N ATOM 336 CA GLY A 22 32.004 34.013 23.598 1.00 0.00 C ATOM 337 C GLY A 22 32.315 32.522 23.811 1.00 0.00 C ATOM 338 O GLY A 22 33.169 31.974 23.113 1.00 0.00 O ATOM 0 H GLY A 22 30.700 35.150 24.788 1.00 0.00 H new ATOM 0 HA2 GLY A 22 32.075 34.242 22.535 1.00 0.00 H new ATOM 0 HA3 GLY A 22 32.763 34.610 24.104 1.00 0.00 H new ATOM 342 N LEU A 23 31.567 31.831 24.682 1.00 0.00 N ATOM 343 CA LEU A 23 31.626 30.365 24.821 1.00 0.00 C ATOM 344 C LEU A 23 31.233 29.662 23.509 1.00 0.00 C ATOM 345 O LEU A 23 31.905 28.724 23.072 1.00 0.00 O ATOM 346 CB LEU A 23 30.732 29.872 25.983 1.00 0.00 C ATOM 347 CG LEU A 23 30.721 30.726 27.262 1.00 0.00 C ATOM 348 CD1 LEU A 23 29.905 30.076 28.377 1.00 0.00 C ATOM 349 CD2 LEU A 23 32.125 30.916 27.798 1.00 0.00 C ATOM 0 H LEU A 23 30.900 32.273 25.314 1.00 0.00 H new ATOM 0 HA LEU A 23 32.659 30.105 25.052 1.00 0.00 H new ATOM 0 HB2 LEU A 23 29.708 29.798 25.616 1.00 0.00 H new ATOM 0 HB3 LEU A 23 31.049 28.864 26.251 1.00 0.00 H new ATOM 0 HG LEU A 23 30.275 31.680 26.980 1.00 0.00 H new ATOM 0 HD11 LEU A 23 29.925 30.713 29.261 1.00 0.00 H new ATOM 0 HD12 LEU A 23 28.875 29.947 28.046 1.00 0.00 H new ATOM 0 HD13 LEU A 23 30.332 29.104 28.621 1.00 0.00 H new ATOM 0 HD21 LEU A 23 32.090 31.523 28.703 1.00 0.00 H new ATOM 0 HD22 LEU A 23 32.561 29.944 28.030 1.00 0.00 H new ATOM 0 HD23 LEU A 23 32.736 31.418 27.048 1.00 0.00 H new ATOM 361 N ALA A 24 30.197 30.172 22.840 1.00 0.00 N ATOM 362 CA ALA A 24 29.727 29.715 21.538 1.00 0.00 C ATOM 363 C ALA A 24 30.638 30.163 20.376 1.00 0.00 C ATOM 364 O ALA A 24 30.763 29.437 19.390 1.00 0.00 O ATOM 365 CB ALA A 24 28.294 30.238 21.362 1.00 0.00 C ATOM 0 H ALA A 24 29.643 30.945 23.208 1.00 0.00 H new ATOM 0 HA ALA A 24 29.750 28.626 21.509 1.00 0.00 H new ATOM 0 HB1 ALA A 24 27.905 29.916 20.396 1.00 0.00 H new ATOM 0 HB2 ALA A 24 27.662 29.843 22.157 1.00 0.00 H new ATOM 0 HB3 ALA A 24 28.296 31.327 21.408 1.00 0.00 H new ATOM 371 N LEU A 25 31.286 31.333 20.470 1.00 0.00 N ATOM 372 CA LEU A 25 32.112 31.893 19.390 1.00 0.00 C ATOM 373 C LEU A 25 33.486 31.228 19.361 1.00 0.00 C ATOM 374 O LEU A 25 33.833 30.501 18.426 1.00 0.00 O ATOM 375 CB LEU A 25 32.257 33.429 19.527 1.00 0.00 C ATOM 376 CG LEU A 25 30.943 34.173 19.782 1.00 0.00 C ATOM 377 CD1 LEU A 25 31.186 35.671 19.963 1.00 0.00 C ATOM 378 CD2 LEU A 25 29.947 33.966 18.647 1.00 0.00 C ATOM 0 H LEU A 25 31.252 31.921 21.303 1.00 0.00 H new ATOM 0 HA LEU A 25 31.605 31.687 18.447 1.00 0.00 H new ATOM 0 HB2 LEU A 25 32.946 33.644 20.344 1.00 0.00 H new ATOM 0 HB3 LEU A 25 32.710 33.821 18.616 1.00 0.00 H new ATOM 0 HG LEU A 25 30.523 33.759 20.698 1.00 0.00 H new ATOM 0 HD11 LEU A 25 30.236 36.175 20.143 1.00 0.00 H new ATOM 0 HD12 LEU A 25 31.849 35.832 20.813 1.00 0.00 H new ATOM 0 HD13 LEU A 25 31.647 36.076 19.062 1.00 0.00 H new ATOM 0 HD21 LEU A 25 29.028 34.510 18.866 1.00 0.00 H new ATOM 0 HD22 LEU A 25 30.375 34.336 17.715 1.00 0.00 H new ATOM 0 HD23 LEU A 25 29.725 32.904 18.547 1.00 0.00 H new ATOM 390 N PHE A 26 34.254 31.469 20.423 1.00 0.00 N ATOM 391 CA PHE A 26 35.667 31.101 20.506 1.00 0.00 C ATOM 392 C PHE A 26 35.879 29.644 20.926 1.00 0.00 C ATOM 393 O PHE A 26 36.954 29.093 20.699 1.00 0.00 O ATOM 394 CB PHE A 26 36.402 32.034 21.475 1.00 0.00 C ATOM 395 CG PHE A 26 36.025 33.498 21.364 1.00 0.00 C ATOM 396 CD1 PHE A 26 35.326 34.109 22.417 1.00 0.00 C ATOM 397 CD2 PHE A 26 36.365 34.248 20.223 1.00 0.00 C ATOM 398 CE1 PHE A 26 34.942 35.457 22.332 1.00 0.00 C ATOM 399 CE2 PHE A 26 36.031 35.613 20.164 1.00 0.00 C ATOM 400 CZ PHE A 26 35.308 36.211 21.209 1.00 0.00 C ATOM 0 H PHE A 26 33.907 31.932 21.263 1.00 0.00 H new ATOM 0 HA PHE A 26 36.078 31.209 19.502 1.00 0.00 H new ATOM 0 HB2 PHE A 26 36.208 31.701 22.494 1.00 0.00 H new ATOM 0 HB3 PHE A 26 37.474 31.937 21.306 1.00 0.00 H new ATOM 0 HD1 PHE A 26 35.081 33.537 23.300 1.00 0.00 H new ATOM 0 HD2 PHE A 26 36.879 33.778 19.398 1.00 0.00 H new ATOM 0 HE1 PHE A 26 34.368 35.910 23.127 1.00 0.00 H new ATOM 0 HE2 PHE A 26 36.332 36.204 19.311 1.00 0.00 H new ATOM 0 HZ PHE A 26 35.034 37.254 21.147 1.00 0.00 H new ATOM 410 N HIS A 27 34.855 29.032 21.534 1.00 0.00 N ATOM 411 CA HIS A 27 34.872 27.655 22.046 1.00 0.00 C ATOM 412 C HIS A 27 35.953 27.403 23.118 1.00 0.00 C ATOM 413 O HIS A 27 37.022 26.843 22.845 1.00 0.00 O ATOM 414 CB HIS A 27 34.878 26.656 20.877 1.00 0.00 C ATOM 415 CG HIS A 27 34.709 25.237 21.349 1.00 0.00 C ATOM 416 ND1 HIS A 27 33.593 24.743 22.029 1.00 0.00 N ATOM 417 CD2 HIS A 27 35.656 24.259 21.271 1.00 0.00 C ATOM 418 CE1 HIS A 27 33.919 23.487 22.387 1.00 0.00 C ATOM 419 NE2 HIS A 27 35.136 23.160 21.917 1.00 0.00 N ATOM 0 H HIS A 27 33.961 29.498 21.689 1.00 0.00 H new ATOM 0 HA HIS A 27 33.947 27.489 22.599 1.00 0.00 H new ATOM 0 HB2 HIS A 27 34.076 26.905 20.183 1.00 0.00 H new ATOM 0 HB3 HIS A 27 35.815 26.746 20.327 1.00 0.00 H new ATOM 0 HD2 HIS A 27 36.623 24.332 20.796 1.00 0.00 H new ATOM 0 HE1 HIS A 27 33.290 22.832 22.971 1.00 0.00 H new ATOM 0 HE2 HIS A 27 35.594 22.255 22.021 1.00 0.00 H new ATOM 427 N LYS A 28 35.624 27.818 24.353 1.00 0.00 N ATOM 428 CA LYS A 28 36.352 27.539 25.609 1.00 0.00 C ATOM 429 C LYS A 28 37.779 28.106 25.578 1.00 0.00 C ATOM 430 O LYS A 28 38.764 27.377 25.659 1.00 0.00 O ATOM 431 CB LYS A 28 36.212 26.031 25.920 1.00 0.00 C ATOM 432 CG LYS A 28 36.326 25.588 27.389 1.00 0.00 C ATOM 433 CD LYS A 28 37.756 25.499 27.936 1.00 0.00 C ATOM 434 CE LYS A 28 37.743 24.760 29.282 1.00 0.00 C ATOM 435 NZ LYS A 28 39.113 24.456 29.752 1.00 0.00 N1+ ATOM 0 H LYS A 28 34.795 28.391 24.514 1.00 0.00 H new ATOM 0 HA LYS A 28 35.914 28.068 26.456 1.00 0.00 H new ATOM 0 HB2 LYS A 28 35.244 25.700 25.545 1.00 0.00 H new ATOM 0 HB3 LYS A 28 36.974 25.499 25.350 1.00 0.00 H new ATOM 0 HG2 LYS A 28 35.761 26.286 28.007 1.00 0.00 H new ATOM 0 HG3 LYS A 28 35.852 24.612 27.495 1.00 0.00 H new ATOM 0 HD2 LYS A 28 38.396 24.974 27.227 1.00 0.00 H new ATOM 0 HD3 LYS A 28 38.172 26.499 28.062 1.00 0.00 H new ATOM 0 HE2 LYS A 28 37.229 25.368 30.026 1.00 0.00 H new ATOM 0 HE3 LYS A 28 37.178 23.833 29.183 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 39.065 23.957 30.663 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 39.594 23.855 29.053 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 39.644 25.342 29.870 1.00 0.00 H new ATOM 449 N ASP A 29 37.882 29.427 25.421 1.00 0.00 N ATOM 450 CA ASP A 29 39.135 30.161 25.253 1.00 0.00 C ATOM 451 C ASP A 29 38.983 31.591 25.786 1.00 0.00 C ATOM 452 O ASP A 29 38.515 32.515 25.111 1.00 0.00 O ATOM 453 CB ASP A 29 39.587 30.152 23.787 1.00 0.00 C ATOM 454 CG ASP A 29 41.012 30.706 23.617 1.00 0.00 C ATOM 455 OD1 ASP A 29 41.755 30.835 24.624 1.00 0.00 O ATOM 456 OD2 ASP A 29 41.393 31.011 22.464 1.00 0.00 O1- ATOM 0 H ASP A 29 37.064 30.036 25.407 1.00 0.00 H new ATOM 0 HA ASP A 29 39.912 29.662 25.832 1.00 0.00 H new ATOM 0 HB2 ASP A 29 39.546 29.133 23.402 1.00 0.00 H new ATOM 0 HB3 ASP A 29 38.894 30.746 23.191 1.00 0.00 H new ATOM 461 N TRP A 30 39.327 31.776 27.055 1.00 0.00 N ATOM 462 CA TRP A 30 39.069 33.008 27.789 1.00 0.00 C ATOM 463 C TRP A 30 39.924 34.163 27.250 1.00 0.00 C ATOM 464 O TRP A 30 39.482 35.314 27.236 1.00 0.00 O ATOM 465 CB TRP A 30 39.328 32.759 29.279 1.00 0.00 C ATOM 466 CG TRP A 30 38.993 31.399 29.810 1.00 0.00 C ATOM 467 CD1 TRP A 30 39.777 30.660 30.625 1.00 0.00 C ATOM 468 CD2 TRP A 30 37.800 30.596 29.576 1.00 0.00 C ATOM 469 NE1 TRP A 30 39.132 29.472 30.933 1.00 0.00 N ATOM 470 CE2 TRP A 30 37.907 29.382 30.309 1.00 0.00 C ATOM 471 CE3 TRP A 30 36.658 30.768 28.775 1.00 0.00 C ATOM 472 CZ2 TRP A 30 36.900 28.407 30.286 1.00 0.00 C ATOM 473 CZ3 TRP A 30 35.642 29.804 28.737 1.00 0.00 C ATOM 474 CH2 TRP A 30 35.756 28.628 29.499 1.00 0.00 C ATOM 0 H TRP A 30 39.800 31.063 27.611 1.00 0.00 H new ATOM 0 HA TRP A 30 38.028 33.302 27.654 1.00 0.00 H new ATOM 0 HB2 TRP A 30 40.383 32.949 29.476 1.00 0.00 H new ATOM 0 HB3 TRP A 30 38.760 33.494 29.849 1.00 0.00 H new ATOM 0 HD1 TRP A 30 40.755 30.950 30.981 1.00 0.00 H new ATOM 0 HE1 TRP A 30 39.517 28.753 31.546 1.00 0.00 H new ATOM 0 HE3 TRP A 30 36.562 31.662 28.176 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 37.001 27.500 30.864 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 34.769 29.965 28.121 1.00 0.00 H new ATOM 0 HH2 TRP A 30 34.964 27.894 29.480 1.00 0.00 H new ATOM 485 N LYS A 31 41.097 33.817 26.692 1.00 0.00 N ATOM 486 CA LYS A 31 42.028 34.679 25.944 1.00 0.00 C ATOM 487 C LYS A 31 41.450 35.275 24.656 1.00 0.00 C ATOM 488 O LYS A 31 42.150 35.989 23.948 1.00 0.00 O ATOM 489 CB LYS A 31 43.328 33.904 25.636 1.00 0.00 C ATOM 490 CG LYS A 31 44.032 33.281 26.855 1.00 0.00 C ATOM 491 CD LYS A 31 44.533 34.326 27.862 1.00 0.00 C ATOM 492 CE LYS A 31 45.086 33.722 29.156 1.00 0.00 C ATOM 493 NZ LYS A 31 46.272 32.867 28.934 1.00 0.00 N1+ ATOM 0 H LYS A 31 41.444 32.860 26.757 1.00 0.00 H new ATOM 0 HA LYS A 31 42.232 35.531 26.593 1.00 0.00 H new ATOM 0 HB2 LYS A 31 43.097 33.110 24.926 1.00 0.00 H new ATOM 0 HB3 LYS A 31 44.025 34.580 25.142 1.00 0.00 H new ATOM 0 HG2 LYS A 31 43.342 32.603 27.358 1.00 0.00 H new ATOM 0 HG3 LYS A 31 44.876 32.682 26.513 1.00 0.00 H new ATOM 0 HD2 LYS A 31 45.311 34.927 27.391 1.00 0.00 H new ATOM 0 HD3 LYS A 31 43.714 35.001 28.108 1.00 0.00 H new ATOM 0 HE2 LYS A 31 45.349 34.527 29.843 1.00 0.00 H new ATOM 0 HE3 LYS A 31 44.306 33.133 29.638 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 46.601 32.487 29.844 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 46.020 32.081 28.301 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 47.030 33.431 28.500 1.00 0.00 H new ATOM 507 N LYS A 32 40.167 35.049 24.358 1.00 0.00 N ATOM 508 CA LYS A 32 39.420 35.740 23.294 1.00 0.00 C ATOM 509 C LYS A 32 38.176 36.434 23.836 1.00 0.00 C ATOM 510 O LYS A 32 37.889 37.553 23.433 1.00 0.00 O ATOM 511 CB LYS A 32 39.072 34.741 22.187 1.00 0.00 C ATOM 512 CG LYS A 32 40.286 34.124 21.472 1.00 0.00 C ATOM 513 CD LYS A 32 41.111 35.097 20.613 1.00 0.00 C ATOM 514 CE LYS A 32 40.262 35.710 19.492 1.00 0.00 C ATOM 515 NZ LYS A 32 41.091 36.327 18.431 1.00 0.00 N1+ ATOM 0 H LYS A 32 39.602 34.364 24.860 1.00 0.00 H new ATOM 0 HA LYS A 32 40.051 36.524 22.876 1.00 0.00 H new ATOM 0 HB2 LYS A 32 38.474 33.938 22.617 1.00 0.00 H new ATOM 0 HB3 LYS A 32 38.448 35.242 21.447 1.00 0.00 H new ATOM 0 HG2 LYS A 32 40.942 33.682 22.222 1.00 0.00 H new ATOM 0 HG3 LYS A 32 39.937 33.311 20.836 1.00 0.00 H new ATOM 0 HD2 LYS A 32 41.513 35.891 21.243 1.00 0.00 H new ATOM 0 HD3 LYS A 32 41.963 34.571 20.181 1.00 0.00 H new ATOM 0 HE2 LYS A 32 39.631 34.937 19.053 1.00 0.00 H new ATOM 0 HE3 LYS A 32 39.597 36.463 19.914 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 40.815 37.322 18.310 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 42.094 36.276 18.701 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 40.946 35.816 17.537 1.00 0.00 H new ATOM 529 N ILE A 33 37.510 35.868 24.846 1.00 0.00 N ATOM 530 CA ILE A 33 36.318 36.466 25.482 1.00 0.00 C ATOM 531 C ILE A 33 36.545 37.912 25.939 1.00 0.00 C ATOM 532 O ILE A 33 35.653 38.752 25.789 1.00 0.00 O ATOM 533 CB ILE A 33 35.810 35.573 26.637 1.00 0.00 C ATOM 534 CG1 ILE A 33 35.357 34.214 26.075 1.00 0.00 C ATOM 535 CG2 ILE A 33 34.661 36.264 27.391 1.00 0.00 C ATOM 536 CD1 ILE A 33 34.720 33.286 27.107 1.00 0.00 C ATOM 0 H ILE A 33 37.780 34.973 25.254 1.00 0.00 H new ATOM 0 HA ILE A 33 35.541 36.515 24.719 1.00 0.00 H new ATOM 0 HB ILE A 33 36.622 35.409 27.346 1.00 0.00 H new ATOM 0 HG12 ILE A 33 34.643 34.387 25.270 1.00 0.00 H new ATOM 0 HG13 ILE A 33 36.218 33.711 25.635 1.00 0.00 H new ATOM 0 HG21 ILE A 33 34.317 35.620 28.200 1.00 0.00 H new ATOM 0 HG22 ILE A 33 35.014 37.209 27.805 1.00 0.00 H new ATOM 0 HG23 ILE A 33 33.837 36.454 26.703 1.00 0.00 H new ATOM 0 HD11 ILE A 33 34.430 32.352 26.626 1.00 0.00 H new ATOM 0 HD12 ILE A 33 35.437 33.078 27.901 1.00 0.00 H new ATOM 0 HD13 ILE A 33 33.837 33.765 27.531 1.00 0.00 H new ATOM 548 N LYS A 34 37.753 38.236 26.413 1.00 0.00 N ATOM 549 CA LYS A 34 38.127 39.599 26.823 1.00 0.00 C ATOM 550 C LYS A 34 37.876 40.676 25.766 1.00 0.00 C ATOM 551 O LYS A 34 37.577 41.820 26.103 1.00 0.00 O ATOM 552 CB LYS A 34 39.585 39.592 27.313 1.00 0.00 C ATOM 553 CG LYS A 34 40.691 39.886 26.283 1.00 0.00 C ATOM 554 CD LYS A 34 40.890 38.850 25.162 1.00 0.00 C ATOM 555 CE LYS A 34 42.036 39.376 24.286 1.00 0.00 C ATOM 556 NZ LYS A 34 42.271 38.567 23.070 1.00 0.00 N1+ ATOM 0 H LYS A 34 38.506 37.557 26.525 1.00 0.00 H new ATOM 0 HA LYS A 34 37.463 39.883 27.639 1.00 0.00 H new ATOM 0 HB2 LYS A 34 39.672 40.324 28.116 1.00 0.00 H new ATOM 0 HB3 LYS A 34 39.786 38.614 27.751 1.00 0.00 H new ATOM 0 HG2 LYS A 34 40.477 40.850 25.821 1.00 0.00 H new ATOM 0 HG3 LYS A 34 41.634 39.992 26.819 1.00 0.00 H new ATOM 0 HD2 LYS A 34 41.135 37.872 25.576 1.00 0.00 H new ATOM 0 HD3 LYS A 34 39.978 38.730 24.578 1.00 0.00 H new ATOM 0 HE2 LYS A 34 41.816 40.402 23.993 1.00 0.00 H new ATOM 0 HE3 LYS A 34 42.951 39.403 24.877 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 43.173 38.848 22.635 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 42.309 37.560 23.325 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 41.497 38.724 22.394 1.00 0.00 H new ATOM 570 N GLU A 35 37.964 40.289 24.499 1.00 0.00 N ATOM 571 CA GLU A 35 37.785 41.169 23.337 1.00 0.00 C ATOM 572 C GLU A 35 36.319 41.279 22.862 1.00 0.00 C ATOM 573 O GLU A 35 35.977 42.211 22.130 1.00 0.00 O ATOM 574 CB GLU A 35 38.772 40.754 22.226 1.00 0.00 C ATOM 575 CG GLU A 35 38.224 39.782 21.171 1.00 0.00 C ATOM 576 CD GLU A 35 39.314 38.952 20.478 1.00 0.00 C ATOM 577 OE1 GLU A 35 39.163 38.712 19.255 1.00 0.00 O ATOM 578 OE2 GLU A 35 40.334 38.562 21.100 1.00 0.00 O1- ATOM 0 H GLU A 35 38.168 39.324 24.237 1.00 0.00 H new ATOM 0 HA GLU A 35 38.025 42.188 23.639 1.00 0.00 H new ATOM 0 HB2 GLU A 35 39.117 41.655 21.718 1.00 0.00 H new ATOM 0 HB3 GLU A 35 39.645 40.298 22.694 1.00 0.00 H new ATOM 0 HG2 GLU A 35 37.511 39.107 21.645 1.00 0.00 H new ATOM 0 HG3 GLU A 35 37.675 40.347 20.418 1.00 0.00 H new ATOM 585 N TYR A 36 35.434 40.381 23.317 1.00 0.00 N ATOM 586 CA TYR A 36 33.992 40.446 23.045 1.00 0.00 C ATOM 587 C TYR A 36 33.300 41.455 23.964 1.00 0.00 C ATOM 588 O TYR A 36 32.544 42.322 23.518 1.00 0.00 O ATOM 589 CB TYR A 36 33.385 39.052 23.213 1.00 0.00 C ATOM 590 CG TYR A 36 31.917 38.988 22.859 1.00 0.00 C ATOM 591 CD1 TYR A 36 31.541 38.988 21.505 1.00 0.00 C ATOM 592 CD2 TYR A 36 30.937 38.934 23.867 1.00 0.00 C ATOM 593 CE1 TYR A 36 30.181 38.934 21.150 1.00 0.00 C ATOM 594 CE2 TYR A 36 29.576 38.843 23.517 1.00 0.00 C ATOM 595 CZ TYR A 36 29.192 38.851 22.153 1.00 0.00 C ATOM 596 OH TYR A 36 27.880 38.787 21.790 1.00 0.00 O ATOM 0 H TYR A 36 35.702 39.581 23.890 1.00 0.00 H new ATOM 0 HA TYR A 36 33.840 40.785 22.020 1.00 0.00 H new ATOM 0 HB2 TYR A 36 33.933 38.348 22.587 1.00 0.00 H new ATOM 0 HB3 TYR A 36 33.516 38.729 24.246 1.00 0.00 H new ATOM 0 HD1 TYR A 36 32.298 39.030 20.735 1.00 0.00 H new ATOM 0 HD2 TYR A 36 31.228 38.962 24.907 1.00 0.00 H new ATOM 0 HE1 TYR A 36 29.894 38.956 20.109 1.00 0.00 H new ATOM 0 HE2 TYR A 36 28.824 38.767 24.289 1.00 0.00 H new ATOM 0 HH TYR A 36 27.803 38.344 20.919 1.00 0.00 H new ATOM 606 N ILE A 37 33.636 41.379 25.250 1.00 0.00 N ATOM 607 CA ILE A 37 33.257 42.371 26.263 1.00 0.00 C ATOM 608 C ILE A 37 34.002 43.704 26.028 1.00 0.00 C ATOM 609 O ILE A 37 33.365 44.754 26.037 1.00 0.00 O ATOM 610 CB ILE A 37 33.509 41.778 27.662 1.00 0.00 C ATOM 611 CG1 ILE A 37 32.523 40.606 27.937 1.00 0.00 C ATOM 612 CG2 ILE A 37 33.321 42.819 28.770 1.00 0.00 C ATOM 613 CD1 ILE A 37 33.069 39.236 27.560 1.00 0.00 C ATOM 0 H ILE A 37 34.191 40.611 25.628 1.00 0.00 H new ATOM 0 HA ILE A 37 32.195 42.604 26.186 1.00 0.00 H new ATOM 0 HB ILE A 37 34.541 41.429 27.671 1.00 0.00 H new ATOM 0 HG12 ILE A 37 32.264 40.604 28.996 1.00 0.00 H new ATOM 0 HG13 ILE A 37 31.601 40.783 27.384 1.00 0.00 H new ATOM 0 HG21 ILE A 37 33.509 42.357 29.739 1.00 0.00 H new ATOM 0 HG22 ILE A 37 34.020 43.642 28.619 1.00 0.00 H new ATOM 0 HG23 ILE A 37 32.300 43.200 28.742 1.00 0.00 H new ATOM 0 HD11 ILE A 37 32.323 38.473 27.782 1.00 0.00 H new ATOM 0 HD12 ILE A 37 33.301 39.217 26.495 1.00 0.00 H new ATOM 0 HD13 ILE A 37 33.975 39.035 28.132 1.00 0.00 H new ATOM 625 N GLY A 38 35.315 43.656 25.754 1.00 0.00 N ATOM 626 CA GLY A 38 36.122 44.793 25.289 1.00 0.00 C ATOM 627 C GLY A 38 37.302 45.175 26.190 1.00 0.00 C ATOM 628 O GLY A 38 37.105 45.772 27.247 1.00 0.00 O ATOM 0 H GLY A 38 35.860 42.799 25.853 1.00 0.00 H new ATOM 0 HA2 GLY A 38 36.506 44.562 24.295 1.00 0.00 H new ATOM 0 HA3 GLY A 38 35.470 45.661 25.185 1.00 0.00 H new ATOM 682 N VAL A 42 41.921 38.747 31.683 1.00 0.00 N ATOM 683 CA VAL A 42 41.260 37.422 31.658 1.00 0.00 C ATOM 684 C VAL A 42 41.063 36.803 33.051 1.00 0.00 C ATOM 685 O VAL A 42 40.227 35.923 33.197 1.00 0.00 O ATOM 686 CB VAL A 42 41.950 36.489 30.633 1.00 0.00 C ATOM 687 CG1 VAL A 42 41.548 35.019 30.700 1.00 0.00 C ATOM 688 CG2 VAL A 42 41.622 37.022 29.242 1.00 0.00 C ATOM 0 HA VAL A 42 40.238 37.570 31.309 1.00 0.00 H new ATOM 0 HB VAL A 42 43.014 36.502 30.870 1.00 0.00 H new ATOM 0 HG11 VAL A 42 42.091 34.458 29.939 1.00 0.00 H new ATOM 0 HG12 VAL A 42 41.789 34.620 31.685 1.00 0.00 H new ATOM 0 HG13 VAL A 42 40.476 34.926 30.523 1.00 0.00 H new ATOM 0 HG21 VAL A 42 42.092 36.389 28.490 1.00 0.00 H new ATOM 0 HG22 VAL A 42 40.542 37.018 29.096 1.00 0.00 H new ATOM 0 HG23 VAL A 42 41.997 38.041 29.145 1.00 0.00 H new ATOM 698 N VAL A 43 41.710 37.313 34.103 1.00 0.00 N ATOM 699 CA VAL A 43 41.654 36.758 35.489 1.00 0.00 C ATOM 700 C VAL A 43 40.215 36.522 36.001 1.00 0.00 C ATOM 701 O VAL A 43 39.800 35.405 36.329 1.00 0.00 O ATOM 702 CB VAL A 43 42.405 37.700 36.462 1.00 0.00 C ATOM 703 CG1 VAL A 43 42.302 37.264 37.929 1.00 0.00 C ATOM 704 CG2 VAL A 43 43.892 37.804 36.110 1.00 0.00 C ATOM 0 H VAL A 43 42.303 38.140 34.030 1.00 0.00 H new ATOM 0 HA VAL A 43 42.137 35.781 35.451 1.00 0.00 H new ATOM 0 HB VAL A 43 41.914 38.666 36.347 1.00 0.00 H new ATOM 0 HG11 VAL A 43 42.850 37.967 38.557 1.00 0.00 H new ATOM 0 HG12 VAL A 43 41.255 37.248 38.231 1.00 0.00 H new ATOM 0 HG13 VAL A 43 42.728 36.267 38.043 1.00 0.00 H new ATOM 0 HG21 VAL A 43 44.387 38.473 36.814 1.00 0.00 H new ATOM 0 HG22 VAL A 43 44.349 36.816 36.166 1.00 0.00 H new ATOM 0 HG23 VAL A 43 44.000 38.197 35.099 1.00 0.00 H new ATOM 714 N GLN A 44 39.421 37.590 36.010 1.00 0.00 N ATOM 715 CA GLN A 44 37.992 37.605 36.364 1.00 0.00 C ATOM 716 C GLN A 44 37.128 36.873 35.328 1.00 0.00 C ATOM 717 O GLN A 44 36.144 36.241 35.701 1.00 0.00 O ATOM 718 CB GLN A 44 37.460 39.042 36.598 1.00 0.00 C ATOM 719 CG GLN A 44 38.453 40.219 36.487 1.00 0.00 C ATOM 720 CD GLN A 44 39.159 40.291 35.136 1.00 0.00 C ATOM 721 OE1 GLN A 44 40.373 40.366 35.041 1.00 0.00 O ATOM 722 NE2 GLN A 44 38.482 40.011 34.052 1.00 0.00 N ATOM 0 H GLN A 44 39.767 38.516 35.760 1.00 0.00 H new ATOM 0 HA GLN A 44 37.913 37.063 37.306 1.00 0.00 H new ATOM 0 HB2 GLN A 44 36.655 39.218 35.885 1.00 0.00 H new ATOM 0 HB3 GLN A 44 37.017 39.074 37.593 1.00 0.00 H new ATOM 0 HG2 GLN A 44 37.918 41.153 36.659 1.00 0.00 H new ATOM 0 HG3 GLN A 44 39.201 40.129 37.275 1.00 0.00 H new ATOM 0 HE21 GLN A 44 37.465 39.939 34.090 1.00 0.00 H new ATOM 0 HE22 GLN A 44 38.971 39.864 33.169 1.00 0.00 H new ATOM 731 N ILE A 45 37.481 36.913 34.039 1.00 0.00 N ATOM 732 CA ILE A 45 36.766 36.163 32.989 1.00 0.00 C ATOM 733 C ILE A 45 36.935 34.656 33.173 1.00 0.00 C ATOM 734 O ILE A 45 35.964 33.922 33.052 1.00 0.00 O ATOM 735 CB ILE A 45 37.212 36.583 31.566 1.00 0.00 C ATOM 736 CG1 ILE A 45 37.036 38.101 31.346 1.00 0.00 C ATOM 737 CG2 ILE A 45 36.451 35.791 30.485 1.00 0.00 C ATOM 738 CD1 ILE A 45 37.523 38.601 29.989 1.00 0.00 C ATOM 0 H ILE A 45 38.266 37.462 33.690 1.00 0.00 H new ATOM 0 HA ILE A 45 35.710 36.411 33.092 1.00 0.00 H new ATOM 0 HB ILE A 45 38.273 36.348 31.478 1.00 0.00 H new ATOM 0 HG12 ILE A 45 35.981 38.352 31.455 1.00 0.00 H new ATOM 0 HG13 ILE A 45 37.573 38.634 32.130 1.00 0.00 H new ATOM 0 HG21 ILE A 45 36.786 36.109 29.498 1.00 0.00 H new ATOM 0 HG22 ILE A 45 36.646 34.726 30.609 1.00 0.00 H new ATOM 0 HG23 ILE A 45 35.382 35.978 30.582 1.00 0.00 H new ATOM 0 HD11 ILE A 45 37.362 39.677 29.918 1.00 0.00 H new ATOM 0 HD12 ILE A 45 38.586 38.385 29.882 1.00 0.00 H new ATOM 0 HD13 ILE A 45 36.969 38.099 29.196 1.00 0.00 H new ATOM 750 N ARG A 46 38.137 34.197 33.521 1.00 0.00 N ATOM 751 CA ARG A 46 38.456 32.775 33.761 1.00 0.00 C ATOM 752 C ARG A 46 37.665 32.247 34.952 1.00 0.00 C ATOM 753 O ARG A 46 37.047 31.184 34.907 1.00 0.00 O ATOM 754 CB ARG A 46 39.968 32.633 33.987 1.00 0.00 C ATOM 755 CG ARG A 46 40.371 31.157 34.135 1.00 0.00 C ATOM 756 CD ARG A 46 41.840 30.936 33.767 1.00 0.00 C ATOM 757 NE ARG A 46 42.169 29.498 33.790 1.00 0.00 N ATOM 758 CZ ARG A 46 43.088 28.863 33.086 1.00 0.00 C ATOM 759 NH1 ARG A 46 43.972 29.471 32.353 1.00 0.00 N1+ ATOM 760 NH2 ARG A 46 43.125 27.564 33.126 1.00 0.00 N ATOM 0 H ARG A 46 38.941 34.812 33.649 1.00 0.00 H new ATOM 0 HA ARG A 46 38.173 32.181 32.892 1.00 0.00 H new ATOM 0 HB2 ARG A 46 40.507 33.078 33.150 1.00 0.00 H new ATOM 0 HB3 ARG A 46 40.258 33.184 34.882 1.00 0.00 H new ATOM 0 HG2 ARG A 46 40.200 30.833 35.162 1.00 0.00 H new ATOM 0 HG3 ARG A 46 39.738 30.540 33.497 1.00 0.00 H new ATOM 0 HD2 ARG A 46 42.038 31.344 32.776 1.00 0.00 H new ATOM 0 HD3 ARG A 46 42.481 31.473 34.467 1.00 0.00 H new ATOM 0 HE ARG A 46 41.619 28.924 34.428 1.00 0.00 H new ATOM 0 HH11 ARG A 46 43.978 30.490 32.301 1.00 0.00 H new ATOM 0 HH12 ARG A 46 44.660 28.930 31.829 1.00 0.00 H new ATOM 0 HH21 ARG A 46 42.451 27.052 33.695 1.00 0.00 H new ATOM 0 HH22 ARG A 46 43.828 27.057 32.588 1.00 0.00 H new ATOM 774 N SER A 47 37.655 33.066 35.995 1.00 0.00 N ATOM 775 CA SER A 47 36.965 32.809 37.257 1.00 0.00 C ATOM 776 C SER A 47 35.439 32.804 37.101 1.00 0.00 C ATOM 777 O SER A 47 34.788 31.947 37.697 1.00 0.00 O ATOM 778 CB SER A 47 37.433 33.813 38.318 1.00 0.00 C ATOM 779 OG SER A 47 38.850 33.770 38.424 1.00 0.00 O ATOM 0 H SER A 47 38.144 33.961 35.988 1.00 0.00 H new ATOM 0 HA SER A 47 37.229 31.805 37.589 1.00 0.00 H new ATOM 0 HB2 SER A 47 37.109 34.818 38.050 1.00 0.00 H new ATOM 0 HB3 SER A 47 36.979 33.578 39.281 1.00 0.00 H new ATOM 0 HG SER A 47 39.247 34.334 37.728 1.00 0.00 H new ATOM 785 N HIS A 48 34.854 33.678 36.268 1.00 0.00 N ATOM 786 CA HIS A 48 33.422 33.608 35.921 1.00 0.00 C ATOM 787 C HIS A 48 33.083 32.537 34.889 1.00 0.00 C ATOM 788 O HIS A 48 32.018 31.939 34.982 1.00 0.00 O ATOM 789 CB HIS A 48 32.863 34.966 35.488 1.00 0.00 C ATOM 790 CG HIS A 48 31.843 35.459 36.483 1.00 0.00 C ATOM 791 ND1 HIS A 48 30.458 35.268 36.410 1.00 0.00 N ATOM 792 CD2 HIS A 48 32.152 35.964 37.715 1.00 0.00 C ATOM 793 CE1 HIS A 48 29.967 35.727 37.575 1.00 0.00 C ATOM 794 NE2 HIS A 48 30.961 36.134 38.379 1.00 0.00 N ATOM 0 H HIS A 48 35.352 34.446 35.819 1.00 0.00 H new ATOM 0 HA HIS A 48 32.931 33.311 36.848 1.00 0.00 H new ATOM 0 HB2 HIS A 48 33.674 35.689 35.401 1.00 0.00 H new ATOM 0 HB3 HIS A 48 32.406 34.880 34.502 1.00 0.00 H new ATOM 0 HD2 HIS A 48 33.139 36.186 38.093 1.00 0.00 H new ATOM 0 HE1 HIS A 48 28.918 35.763 37.828 1.00 0.00 H new ATOM 0 HE2 HIS A 48 30.851 36.506 39.322 1.00 0.00 H new ATOM 802 N ALA A 49 33.979 32.219 33.953 1.00 0.00 N ATOM 803 CA ALA A 49 33.751 31.166 32.971 1.00 0.00 C ATOM 804 C ALA A 49 33.447 29.842 33.683 1.00 0.00 C ATOM 805 O ALA A 49 32.364 29.287 33.559 1.00 0.00 O ATOM 806 CB ALA A 49 34.943 31.067 32.020 1.00 0.00 C ATOM 0 H ALA A 49 34.881 32.686 33.857 1.00 0.00 H new ATOM 0 HA ALA A 49 32.880 31.409 32.363 1.00 0.00 H new ATOM 0 HB1 ALA A 49 34.762 30.277 31.291 1.00 0.00 H new ATOM 0 HB2 ALA A 49 35.075 32.017 31.501 1.00 0.00 H new ATOM 0 HB3 ALA A 49 35.844 30.836 32.589 1.00 0.00 H new ATOM 812 N GLN A 50 34.310 29.396 34.584 1.00 0.00 N ATOM 813 CA GLN A 50 34.041 28.220 35.415 1.00 0.00 C ATOM 814 C GLN A 50 32.718 28.253 36.239 1.00 0.00 C ATOM 815 O GLN A 50 32.311 27.210 36.758 1.00 0.00 O ATOM 816 CB GLN A 50 35.249 28.021 36.320 1.00 0.00 C ATOM 817 CG GLN A 50 36.510 27.539 35.576 1.00 0.00 C ATOM 818 CD GLN A 50 37.622 26.976 36.470 1.00 0.00 C ATOM 819 OE1 GLN A 50 38.622 26.465 35.985 1.00 0.00 O ATOM 820 NE2 GLN A 50 37.532 27.007 37.782 1.00 0.00 N ATOM 0 H GLN A 50 35.214 29.833 34.763 1.00 0.00 H new ATOM 0 HA GLN A 50 33.885 27.378 34.740 1.00 0.00 H new ATOM 0 HB2 GLN A 50 35.473 28.961 36.824 1.00 0.00 H new ATOM 0 HB3 GLN A 50 34.996 27.297 37.094 1.00 0.00 H new ATOM 0 HG2 GLN A 50 36.218 26.771 34.860 1.00 0.00 H new ATOM 0 HG3 GLN A 50 36.915 28.373 35.002 1.00 0.00 H new ATOM 0 HE21 GLN A 50 36.715 27.424 38.227 1.00 0.00 H new ATOM 0 HE22 GLN A 50 38.280 26.614 38.354 1.00 0.00 H new ATOM 829 N LYS A 51 32.014 29.398 36.342 1.00 0.00 N ATOM 830 CA LYS A 51 30.643 29.508 36.886 1.00 0.00 C ATOM 831 C LYS A 51 29.554 29.113 35.880 1.00 0.00 C ATOM 832 O LYS A 51 28.536 28.578 36.323 1.00 0.00 O ATOM 833 CB LYS A 51 30.340 30.924 37.401 1.00 0.00 C ATOM 834 CG LYS A 51 31.401 31.525 38.314 1.00 0.00 C ATOM 835 CD LYS A 51 31.567 30.763 39.634 1.00 0.00 C ATOM 836 CE LYS A 51 32.353 31.662 40.581 1.00 0.00 C ATOM 837 NZ LYS A 51 33.807 31.695 40.282 1.00 0.00 N1+ ATOM 0 H LYS A 51 32.392 30.296 36.041 1.00 0.00 H new ATOM 0 HA LYS A 51 30.619 28.799 37.714 1.00 0.00 H new ATOM 0 HB2 LYS A 51 30.206 31.584 36.544 1.00 0.00 H new ATOM 0 HB3 LYS A 51 29.392 30.902 37.938 1.00 0.00 H new ATOM 0 HG2 LYS A 51 32.356 31.540 37.789 1.00 0.00 H new ATOM 0 HG3 LYS A 51 31.140 32.561 38.531 1.00 0.00 H new ATOM 0 HD2 LYS A 51 30.595 30.514 40.059 1.00 0.00 H new ATOM 0 HD3 LYS A 51 32.094 29.823 39.471 1.00 0.00 H new ATOM 0 HE2 LYS A 51 31.954 32.675 40.526 1.00 0.00 H new ATOM 0 HE3 LYS A 51 32.207 31.317 41.605 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 34.220 32.570 40.664 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 34.270 30.873 40.720 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 33.950 31.665 39.252 1.00 0.00 H new ATOM 851 N TYR A 52 29.735 29.302 34.561 1.00 0.00 N ATOM 852 CA TYR A 52 28.810 28.725 33.566 1.00 0.00 C ATOM 853 C TYR A 52 28.763 27.190 33.719 1.00 0.00 C ATOM 854 O TYR A 52 27.701 26.569 33.637 1.00 0.00 O ATOM 855 CB TYR A 52 29.177 29.141 32.117 1.00 0.00 C ATOM 856 CG TYR A 52 29.966 28.124 31.293 1.00 0.00 C ATOM 857 CD1 TYR A 52 29.342 26.967 30.780 1.00 0.00 C ATOM 858 CD2 TYR A 52 31.352 28.286 31.112 1.00 0.00 C ATOM 859 CE1 TYR A 52 30.117 25.937 30.211 1.00 0.00 C ATOM 860 CE2 TYR A 52 32.135 27.250 30.589 1.00 0.00 C ATOM 861 CZ TYR A 52 31.522 26.064 30.149 1.00 0.00 C ATOM 862 OH TYR A 52 32.290 25.047 29.684 1.00 0.00 O ATOM 0 H TYR A 52 30.502 29.842 34.162 1.00 0.00 H new ATOM 0 HA TYR A 52 27.815 29.126 33.758 1.00 0.00 H new ATOM 0 HB2 TYR A 52 28.254 29.369 31.584 1.00 0.00 H new ATOM 0 HB3 TYR A 52 29.755 30.064 32.163 1.00 0.00 H new ATOM 0 HD1 TYR A 52 28.267 26.871 30.824 1.00 0.00 H new ATOM 0 HD2 TYR A 52 31.818 29.223 31.380 1.00 0.00 H new ATOM 0 HE1 TYR A 52 29.637 25.051 29.823 1.00 0.00 H new ATOM 0 HE2 TYR A 52 33.207 27.362 30.524 1.00 0.00 H new ATOM 0 HH TYR A 52 33.234 25.310 29.712 1.00 0.00 H new ATOM 872 N PHE A 53 29.924 26.574 33.975 1.00 0.00 N ATOM 873 CA PHE A 53 30.089 25.121 33.999 1.00 0.00 C ATOM 874 C PHE A 53 29.301 24.450 35.134 1.00 0.00 C ATOM 875 O PHE A 53 28.575 23.494 34.879 1.00 0.00 O ATOM 876 CB PHE A 53 31.588 24.796 34.057 1.00 0.00 C ATOM 877 CG PHE A 53 31.904 23.321 33.907 1.00 0.00 C ATOM 878 CD1 PHE A 53 32.400 22.581 34.998 1.00 0.00 C ATOM 879 CD2 PHE A 53 31.714 22.688 32.664 1.00 0.00 C ATOM 880 CE1 PHE A 53 32.710 21.219 34.841 1.00 0.00 C ATOM 881 CE2 PHE A 53 32.015 21.323 32.511 1.00 0.00 C ATOM 882 CZ PHE A 53 32.516 20.589 33.600 1.00 0.00 C ATOM 0 H PHE A 53 30.786 27.082 34.174 1.00 0.00 H new ATOM 0 HA PHE A 53 29.667 24.706 33.084 1.00 0.00 H new ATOM 0 HB2 PHE A 53 32.100 25.349 33.270 1.00 0.00 H new ATOM 0 HB3 PHE A 53 31.990 25.149 35.007 1.00 0.00 H new ATOM 0 HD1 PHE A 53 32.542 23.060 35.955 1.00 0.00 H new ATOM 0 HD2 PHE A 53 31.336 23.253 31.825 1.00 0.00 H new ATOM 0 HE1 PHE A 53 33.098 20.655 35.676 1.00 0.00 H new ATOM 0 HE2 PHE A 53 31.861 20.839 31.558 1.00 0.00 H new ATOM 0 HZ PHE A 53 32.752 19.542 33.483 1.00 0.00 H new