USER MOD reduce.3.24.130724 H: found=0, std=0, add=330, rem=0, adj=8 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= 0.116 USER MOD Single : A 16 HIS : no HE2:sc= -0.0121 K(o=-0.012,f=-1.1) 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) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0414) USER MOD Single : A 32 LYS NZ :NH3+ 164:sc= 0.903 (180deg=0.67) USER MOD Single : A 34 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0148) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD Single : A 44 GLN : amide:sc= -2.96! C(o=-3!,f=-2.7!) USER MOD Single : A 47 SER OG : rot 180:sc= 0.0056 USER MOD Single : A 48 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 50 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 184 N THR A 12 29.073 42.305 36.331 1.00 0.00 N ATOM 185 CA THR A 12 27.647 42.391 36.722 1.00 0.00 C ATOM 186 C THR A 12 26.847 41.252 36.079 1.00 0.00 C ATOM 187 O THR A 12 27.281 40.718 35.062 1.00 0.00 O ATOM 188 CB THR A 12 27.012 43.761 36.386 1.00 0.00 C ATOM 189 OG1 THR A 12 26.380 43.738 35.127 1.00 0.00 O ATOM 190 CG2 THR A 12 27.997 44.931 36.344 1.00 0.00 C ATOM 0 HA THR A 12 27.610 42.289 37.807 1.00 0.00 H new ATOM 0 HB THR A 12 26.309 43.920 37.203 1.00 0.00 H new ATOM 0 HG1 THR A 12 25.987 44.616 34.942 1.00 0.00 H new ATOM 0 HG21 THR A 12 27.462 45.849 36.101 1.00 0.00 H new ATOM 0 HG22 THR A 12 28.477 45.037 37.317 1.00 0.00 H new ATOM 0 HG23 THR A 12 28.755 44.741 35.584 1.00 0.00 H new ATOM 198 N ASP A 13 25.666 40.903 36.599 1.00 0.00 N ATOM 199 CA ASP A 13 24.780 39.885 35.998 1.00 0.00 C ATOM 200 C ASP A 13 24.126 40.315 34.663 1.00 0.00 C ATOM 201 O ASP A 13 23.463 39.509 34.010 1.00 0.00 O ATOM 202 CB ASP A 13 23.721 39.403 37.009 1.00 0.00 C ATOM 203 CG ASP A 13 24.290 38.763 38.280 1.00 0.00 C ATOM 204 OD1 ASP A 13 23.511 38.492 39.224 1.00 0.00 O ATOM 205 OD2 ASP A 13 25.510 38.489 38.374 1.00 0.00 O1- ATOM 0 H ASP A 13 25.291 41.317 37.452 1.00 0.00 H new ATOM 0 HA ASP A 13 25.431 39.049 35.742 1.00 0.00 H new ATOM 0 HB2 ASP A 13 23.098 40.251 37.294 1.00 0.00 H new ATOM 0 HB3 ASP A 13 23.070 38.681 36.516 1.00 0.00 H new ATOM 210 N ALA A 14 24.311 41.566 34.231 1.00 0.00 N ATOM 211 CA ALA A 14 23.973 42.027 32.881 1.00 0.00 C ATOM 212 C ALA A 14 25.197 41.994 31.939 1.00 0.00 C ATOM 213 O ALA A 14 25.045 41.912 30.721 1.00 0.00 O ATOM 214 CB ALA A 14 23.383 43.438 32.987 1.00 0.00 C ATOM 0 H ALA A 14 24.707 42.299 34.820 1.00 0.00 H new ATOM 0 HA ALA A 14 23.237 41.353 32.443 1.00 0.00 H new ATOM 0 HB1 ALA A 14 23.124 43.800 31.992 1.00 0.00 H new ATOM 0 HB2 ALA A 14 22.487 43.412 33.608 1.00 0.00 H new ATOM 0 HB3 ALA A 14 24.117 44.106 33.437 1.00 0.00 H new ATOM 220 N GLU A 15 26.414 42.029 32.494 1.00 0.00 N ATOM 221 CA GLU A 15 27.685 42.025 31.767 1.00 0.00 C ATOM 222 C GLU A 15 28.199 40.588 31.555 1.00 0.00 C ATOM 223 O GLU A 15 28.705 40.252 30.483 1.00 0.00 O ATOM 224 CB GLU A 15 28.662 42.928 32.545 1.00 0.00 C ATOM 225 CG GLU A 15 30.022 43.147 31.869 1.00 0.00 C ATOM 226 CD GLU A 15 30.578 44.559 32.107 1.00 0.00 C ATOM 227 OE1 GLU A 15 31.676 44.691 32.703 1.00 0.00 O ATOM 228 OE2 GLU A 15 29.926 45.551 31.697 1.00 0.00 O1- ATOM 0 H GLU A 15 26.544 42.062 33.505 1.00 0.00 H new ATOM 0 HA GLU A 15 27.569 42.426 30.760 1.00 0.00 H new ATOM 0 HB2 GLU A 15 28.190 43.898 32.701 1.00 0.00 H new ATOM 0 HB3 GLU A 15 28.829 42.493 33.530 1.00 0.00 H new ATOM 0 HG2 GLU A 15 30.733 42.412 32.245 1.00 0.00 H new ATOM 0 HG3 GLU A 15 29.923 42.975 30.797 1.00 0.00 H new ATOM 235 N HIS A 16 27.981 39.702 32.537 1.00 0.00 N ATOM 236 CA HIS A 16 28.310 38.270 32.484 1.00 0.00 C ATOM 237 C HIS A 16 27.644 37.590 31.282 1.00 0.00 C ATOM 238 O HIS A 16 28.247 36.734 30.636 1.00 0.00 O ATOM 239 CB HIS A 16 27.930 37.579 33.819 1.00 0.00 C ATOM 240 CG HIS A 16 26.725 36.662 33.760 1.00 0.00 C ATOM 241 ND1 HIS A 16 25.410 37.078 33.557 1.00 0.00 N ATOM 242 CD2 HIS A 16 26.744 35.296 33.792 1.00 0.00 C ATOM 243 CE1 HIS A 16 24.677 35.958 33.450 1.00 0.00 C ATOM 244 NE2 HIS A 16 25.448 34.871 33.597 1.00 0.00 N ATOM 0 H HIS A 16 27.555 39.973 33.423 1.00 0.00 H new ATOM 0 HA HIS A 16 29.387 38.169 32.349 1.00 0.00 H new ATOM 0 HB2 HIS A 16 28.787 37.002 34.166 1.00 0.00 H new ATOM 0 HB3 HIS A 16 27.742 38.350 34.566 1.00 0.00 H new ATOM 0 HD1 HIS A 16 25.073 38.039 33.501 1.00 0.00 H new ATOM 0 HD2 HIS A 16 27.610 34.669 33.942 1.00 0.00 H new ATOM 0 HE1 HIS A 16 23.612 35.936 33.270 1.00 0.00 H new ATOM 252 N ALA A 17 26.451 38.064 30.910 1.00 0.00 N ATOM 253 CA ALA A 17 25.696 37.595 29.765 1.00 0.00 C ATOM 254 C ALA A 17 26.494 37.655 28.453 1.00 0.00 C ATOM 255 O ALA A 17 26.242 36.819 27.588 1.00 0.00 O ATOM 256 CB ALA A 17 24.409 38.421 29.675 1.00 0.00 C ATOM 0 H ALA A 17 25.977 38.809 31.420 1.00 0.00 H new ATOM 0 HA ALA A 17 25.462 36.540 29.908 1.00 0.00 H new ATOM 0 HB1 ALA A 17 23.822 38.087 28.820 1.00 0.00 H new ATOM 0 HB2 ALA A 17 23.828 38.290 30.588 1.00 0.00 H new ATOM 0 HB3 ALA A 17 24.661 39.475 29.553 1.00 0.00 H new ATOM 262 N LYS A 18 27.475 38.569 28.314 1.00 0.00 N ATOM 263 CA LYS A 18 28.371 38.679 27.153 1.00 0.00 C ATOM 264 C LYS A 18 29.485 37.630 27.165 1.00 0.00 C ATOM 265 O LYS A 18 29.817 37.074 26.122 1.00 0.00 O ATOM 266 CB LYS A 18 28.948 40.109 27.087 1.00 0.00 C ATOM 267 CG LYS A 18 27.894 41.221 26.938 1.00 0.00 C ATOM 268 CD LYS A 18 27.058 41.053 25.665 1.00 0.00 C ATOM 269 CE LYS A 18 26.014 42.162 25.529 1.00 0.00 C ATOM 270 NZ LYS A 18 25.188 41.950 24.320 1.00 0.00 N1+ ATOM 0 H LYS A 18 27.669 39.270 29.029 1.00 0.00 H new ATOM 0 HA LYS A 18 27.785 38.481 26.255 1.00 0.00 H new ATOM 0 HB2 LYS A 18 29.527 40.295 27.992 1.00 0.00 H new ATOM 0 HB3 LYS A 18 29.641 40.168 26.247 1.00 0.00 H new ATOM 0 HG2 LYS A 18 27.236 41.216 27.807 1.00 0.00 H new ATOM 0 HG3 LYS A 18 28.391 42.191 26.920 1.00 0.00 H new ATOM 0 HD2 LYS A 18 27.714 41.061 24.794 1.00 0.00 H new ATOM 0 HD3 LYS A 18 26.560 40.083 25.681 1.00 0.00 H new ATOM 0 HE2 LYS A 18 25.377 42.180 26.413 1.00 0.00 H new ATOM 0 HE3 LYS A 18 26.509 43.131 25.473 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 24.484 42.712 24.242 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 25.798 41.955 23.478 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 24.701 41.034 24.389 1.00 0.00 H new ATOM 284 N PHE A 19 30.010 37.287 28.341 1.00 0.00 N ATOM 285 CA PHE A 19 30.936 36.152 28.513 1.00 0.00 C ATOM 286 C PHE A 19 30.311 34.856 27.992 1.00 0.00 C ATOM 287 O PHE A 19 30.959 34.107 27.261 1.00 0.00 O ATOM 288 CB PHE A 19 31.439 36.075 29.977 1.00 0.00 C ATOM 289 CG PHE A 19 31.053 34.872 30.840 1.00 0.00 C ATOM 290 CD1 PHE A 19 31.391 33.559 30.455 1.00 0.00 C ATOM 291 CD2 PHE A 19 30.446 35.068 32.097 1.00 0.00 C ATOM 292 CE1 PHE A 19 31.015 32.463 31.238 1.00 0.00 C ATOM 293 CE2 PHE A 19 30.105 33.969 32.904 1.00 0.00 C ATOM 294 CZ PHE A 19 30.348 32.668 32.450 1.00 0.00 C ATOM 0 H PHE A 19 29.809 37.786 29.208 1.00 0.00 H new ATOM 0 HA PHE A 19 31.826 36.311 27.904 1.00 0.00 H new ATOM 0 HB2 PHE A 19 32.528 36.124 29.952 1.00 0.00 H new ATOM 0 HB3 PHE A 19 31.091 36.971 30.490 1.00 0.00 H new ATOM 0 HD1 PHE A 19 31.947 33.397 29.544 1.00 0.00 H new ATOM 0 HD2 PHE A 19 30.241 36.071 32.443 1.00 0.00 H new ATOM 0 HE1 PHE A 19 31.239 31.460 30.907 1.00 0.00 H new ATOM 0 HE2 PHE A 19 29.656 34.128 33.873 1.00 0.00 H new ATOM 0 HZ PHE A 19 30.020 31.822 33.036 1.00 0.00 H new ATOM 304 N VAL A 20 29.025 34.654 28.287 1.00 0.00 N ATOM 305 CA VAL A 20 28.278 33.442 27.919 1.00 0.00 C ATOM 306 C VAL A 20 28.097 33.298 26.394 1.00 0.00 C ATOM 307 O VAL A 20 27.919 32.185 25.899 1.00 0.00 O ATOM 308 CB VAL A 20 26.959 33.375 28.720 1.00 0.00 C ATOM 309 CG1 VAL A 20 26.061 32.198 28.319 1.00 0.00 C ATOM 310 CG2 VAL A 20 27.245 33.236 30.224 1.00 0.00 C ATOM 0 H VAL A 20 28.462 35.336 28.796 1.00 0.00 H new ATOM 0 HA VAL A 20 28.867 32.568 28.198 1.00 0.00 H new ATOM 0 HB VAL A 20 26.439 34.306 28.493 1.00 0.00 H new ATOM 0 HG11 VAL A 20 25.152 32.212 28.921 1.00 0.00 H new ATOM 0 HG12 VAL A 20 25.799 32.283 27.264 1.00 0.00 H new ATOM 0 HG13 VAL A 20 26.593 31.261 28.486 1.00 0.00 H new ATOM 0 HG21 VAL A 20 26.303 33.190 30.771 1.00 0.00 H new ATOM 0 HG22 VAL A 20 27.813 32.323 30.403 1.00 0.00 H new ATOM 0 HG23 VAL A 20 27.822 34.096 30.566 1.00 0.00 H new ATOM 320 N GLU A 21 28.239 34.384 25.626 1.00 0.00 N ATOM 321 CA GLU A 21 28.144 34.368 24.162 1.00 0.00 C ATOM 322 C GLU A 21 29.438 33.939 23.495 1.00 0.00 C ATOM 323 O GLU A 21 29.404 33.143 22.562 1.00 0.00 O ATOM 324 CB GLU A 21 27.794 35.753 23.591 1.00 0.00 C ATOM 325 CG GLU A 21 26.735 36.524 24.373 1.00 0.00 C ATOM 326 CD GLU A 21 25.323 35.918 24.344 1.00 0.00 C ATOM 327 OE1 GLU A 21 24.378 36.581 24.851 1.00 0.00 O ATOM 328 OE2 GLU A 21 25.108 34.816 23.791 1.00 0.00 O1- ATOM 0 H GLU A 21 28.426 35.311 26.009 1.00 0.00 H new ATOM 0 HA GLU A 21 27.354 33.648 23.948 1.00 0.00 H new ATOM 0 HB2 GLU A 21 28.703 36.353 23.551 1.00 0.00 H new ATOM 0 HB3 GLU A 21 27.448 35.629 22.565 1.00 0.00 H new ATOM 0 HG2 GLU A 21 27.058 36.600 25.411 1.00 0.00 H new ATOM 0 HG3 GLU A 21 26.684 37.539 23.980 1.00 0.00 H new ATOM 335 N GLY A 22 30.590 34.419 23.976 1.00 0.00 N ATOM 336 CA GLY A 22 31.886 33.981 23.463 1.00 0.00 C ATOM 337 C GLY A 22 32.108 32.469 23.632 1.00 0.00 C ATOM 338 O GLY A 22 32.864 31.880 22.863 1.00 0.00 O ATOM 0 H GLY A 22 30.648 35.113 24.722 1.00 0.00 H new ATOM 0 HA2 GLY A 22 31.961 34.240 22.407 1.00 0.00 H new ATOM 0 HA3 GLY A 22 32.679 34.521 23.980 1.00 0.00 H new ATOM 342 N LEU A 23 31.367 31.796 24.519 1.00 0.00 N ATOM 343 CA LEU A 23 31.375 30.323 24.621 1.00 0.00 C ATOM 344 C LEU A 23 30.740 29.629 23.393 1.00 0.00 C ATOM 345 O LEU A 23 30.895 28.427 23.189 1.00 0.00 O ATOM 346 CB LEU A 23 30.694 29.844 25.914 1.00 0.00 C ATOM 347 CG LEU A 23 30.775 30.741 27.154 1.00 0.00 C ATOM 348 CD1 LEU A 23 30.069 30.077 28.335 1.00 0.00 C ATOM 349 CD2 LEU A 23 32.219 31.025 27.528 1.00 0.00 C ATOM 0 H LEU A 23 30.745 32.251 25.187 1.00 0.00 H new ATOM 0 HA LEU A 23 32.425 30.033 24.648 1.00 0.00 H new ATOM 0 HB2 LEU A 23 29.640 29.678 25.692 1.00 0.00 H new ATOM 0 HB3 LEU A 23 31.121 28.876 26.176 1.00 0.00 H new ATOM 0 HG LEU A 23 30.282 31.683 26.916 1.00 0.00 H new ATOM 0 HD11 LEU A 23 30.134 30.725 29.209 1.00 0.00 H new ATOM 0 HD12 LEU A 23 29.021 29.909 28.085 1.00 0.00 H new ATOM 0 HD13 LEU A 23 30.547 29.122 28.555 1.00 0.00 H new ATOM 0 HD21 LEU A 23 32.247 31.663 28.411 1.00 0.00 H new ATOM 0 HD22 LEU A 23 32.731 30.087 27.742 1.00 0.00 H new ATOM 0 HD23 LEU A 23 32.717 31.529 26.700 1.00 0.00 H new ATOM 361 N ALA A 24 30.044 30.392 22.553 1.00 0.00 N ATOM 362 CA ALA A 24 29.550 30.004 21.229 1.00 0.00 C ATOM 363 C ALA A 24 30.397 30.555 20.052 1.00 0.00 C ATOM 364 O ALA A 24 30.115 30.237 18.896 1.00 0.00 O ATOM 365 CB ALA A 24 28.091 30.460 21.141 1.00 0.00 C ATOM 0 H ALA A 24 29.794 31.352 22.789 1.00 0.00 H new ATOM 0 HA ALA A 24 29.632 28.922 21.126 1.00 0.00 H new ATOM 0 HB1 ALA A 24 27.683 30.190 20.167 1.00 0.00 H new ATOM 0 HB2 ALA A 24 27.510 29.974 21.925 1.00 0.00 H new ATOM 0 HB3 ALA A 24 28.039 31.541 21.268 1.00 0.00 H new ATOM 371 N LEU A 25 31.412 31.392 20.316 1.00 0.00 N ATOM 372 CA LEU A 25 32.302 31.994 19.298 1.00 0.00 C ATOM 373 C LEU A 25 33.706 31.373 19.330 1.00 0.00 C ATOM 374 O LEU A 25 34.210 30.876 18.321 1.00 0.00 O ATOM 375 CB LEU A 25 32.406 33.526 19.498 1.00 0.00 C ATOM 376 CG LEU A 25 31.075 34.263 19.698 1.00 0.00 C ATOM 377 CD1 LEU A 25 31.288 35.758 19.935 1.00 0.00 C ATOM 378 CD2 LEU A 25 30.141 34.071 18.512 1.00 0.00 C ATOM 0 H LEU A 25 31.647 31.679 21.266 1.00 0.00 H new ATOM 0 HA LEU A 25 31.860 31.787 18.324 1.00 0.00 H new ATOM 0 HB2 LEU A 25 33.040 33.719 20.363 1.00 0.00 H new ATOM 0 HB3 LEU A 25 32.910 33.954 18.631 1.00 0.00 H new ATOM 0 HG LEU A 25 30.614 33.827 20.584 1.00 0.00 H new ATOM 0 HD11 LEU A 25 30.323 36.246 20.072 1.00 0.00 H new ATOM 0 HD12 LEU A 25 31.897 35.902 20.827 1.00 0.00 H new ATOM 0 HD13 LEU A 25 31.796 36.194 19.075 1.00 0.00 H new ATOM 0 HD21 LEU A 25 29.210 34.608 18.692 1.00 0.00 H new ATOM 0 HD22 LEU A 25 30.615 34.458 17.610 1.00 0.00 H new ATOM 0 HD23 LEU A 25 29.929 33.010 18.384 1.00 0.00 H new ATOM 390 N PHE A 26 34.319 31.419 20.511 1.00 0.00 N ATOM 391 CA PHE A 26 35.663 30.913 20.840 1.00 0.00 C ATOM 392 C PHE A 26 35.638 29.569 21.588 1.00 0.00 C ATOM 393 O PHE A 26 36.682 28.943 21.773 1.00 0.00 O ATOM 394 CB PHE A 26 36.408 31.928 21.708 1.00 0.00 C ATOM 395 CG PHE A 26 36.050 33.370 21.446 1.00 0.00 C ATOM 396 CD1 PHE A 26 35.140 33.998 22.300 1.00 0.00 C ATOM 397 CD2 PHE A 26 36.608 34.075 20.373 1.00 0.00 C ATOM 398 CE1 PHE A 26 34.836 35.356 22.158 1.00 0.00 C ATOM 399 CE2 PHE A 26 36.353 35.456 20.255 1.00 0.00 C ATOM 400 CZ PHE A 26 35.464 36.088 21.147 1.00 0.00 C ATOM 0 H PHE A 26 33.865 31.838 21.323 1.00 0.00 H new ATOM 0 HA PHE A 26 36.169 30.760 19.887 1.00 0.00 H new ATOM 0 HB2 PHE A 26 36.209 31.704 22.756 1.00 0.00 H new ATOM 0 HB3 PHE A 26 37.479 31.801 21.553 1.00 0.00 H new ATOM 0 HD1 PHE A 26 34.664 33.426 23.082 1.00 0.00 H new ATOM 0 HD2 PHE A 26 37.225 33.568 19.646 1.00 0.00 H new ATOM 0 HE1 PHE A 26 34.127 35.831 22.820 1.00 0.00 H new ATOM 0 HE2 PHE A 26 36.839 36.030 19.480 1.00 0.00 H new ATOM 0 HZ PHE A 26 35.267 37.145 21.049 1.00 0.00 H new ATOM 410 N HIS A 27 34.454 29.139 22.039 1.00 0.00 N ATOM 411 CA HIS A 27 34.155 27.870 22.723 1.00 0.00 C ATOM 412 C HIS A 27 34.737 27.713 24.131 1.00 0.00 C ATOM 413 O HIS A 27 33.971 27.581 25.088 1.00 0.00 O ATOM 414 CB HIS A 27 34.428 26.673 21.791 1.00 0.00 C ATOM 415 CG HIS A 27 33.856 26.894 20.412 1.00 0.00 C ATOM 416 ND1 HIS A 27 34.593 27.153 19.250 1.00 0.00 N ATOM 417 CD2 HIS A 27 32.533 27.091 20.147 1.00 0.00 C ATOM 418 CE1 HIS A 27 33.692 27.492 18.317 1.00 0.00 C ATOM 419 NE2 HIS A 27 32.452 27.462 18.828 1.00 0.00 N ATOM 0 H HIS A 27 33.616 29.709 21.928 1.00 0.00 H new ATOM 0 HA HIS A 27 33.086 27.894 22.934 1.00 0.00 H new ATOM 0 HB2 HIS A 27 35.503 26.508 21.716 1.00 0.00 H new ATOM 0 HB3 HIS A 27 33.996 25.770 22.223 1.00 0.00 H new ATOM 0 HD2 HIS A 27 31.711 26.978 20.838 1.00 0.00 H new ATOM 0 HE1 HIS A 27 33.931 27.753 17.297 1.00 0.00 H new ATOM 0 HE2 HIS A 27 31.593 27.678 18.322 1.00 0.00 H new ATOM 427 N LYS A 28 36.065 27.740 24.274 1.00 0.00 N ATOM 428 CA LYS A 28 36.786 27.392 25.506 1.00 0.00 C ATOM 429 C LYS A 28 38.195 28.008 25.522 1.00 0.00 C ATOM 430 O LYS A 28 39.214 27.315 25.566 1.00 0.00 O ATOM 431 CB LYS A 28 36.739 25.852 25.677 1.00 0.00 C ATOM 432 CG LYS A 28 36.390 25.410 27.107 1.00 0.00 C ATOM 433 CD LYS A 28 37.486 25.669 28.144 1.00 0.00 C ATOM 434 CE LYS A 28 38.732 24.825 27.863 1.00 0.00 C ATOM 435 NZ LYS A 28 39.708 24.976 28.960 1.00 0.00 N1+ ATOM 0 H LYS A 28 36.689 28.012 23.514 1.00 0.00 H new ATOM 0 HA LYS A 28 36.304 27.826 26.382 1.00 0.00 H new ATOM 0 HB2 LYS A 28 36.004 25.439 24.987 1.00 0.00 H new ATOM 0 HB3 LYS A 28 37.706 25.433 25.400 1.00 0.00 H new ATOM 0 HG2 LYS A 28 35.483 25.927 27.421 1.00 0.00 H new ATOM 0 HG3 LYS A 28 36.163 24.344 27.098 1.00 0.00 H new ATOM 0 HD2 LYS A 28 37.752 26.726 28.138 1.00 0.00 H new ATOM 0 HD3 LYS A 28 37.107 25.441 29.140 1.00 0.00 H new ATOM 0 HE2 LYS A 28 38.453 23.777 27.756 1.00 0.00 H new ATOM 0 HE3 LYS A 28 39.183 25.133 26.920 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 40.549 24.399 28.758 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 39.985 25.975 29.043 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 39.278 24.661 29.853 1.00 0.00 H new ATOM 449 N ASP A 29 38.250 29.337 25.419 1.00 0.00 N ATOM 450 CA ASP A 29 39.484 30.106 25.247 1.00 0.00 C ATOM 451 C ASP A 29 39.286 31.543 25.745 1.00 0.00 C ATOM 452 O ASP A 29 38.849 32.452 25.028 1.00 0.00 O ATOM 453 CB ASP A 29 39.953 30.079 23.778 1.00 0.00 C ATOM 454 CG ASP A 29 41.388 30.594 23.624 1.00 0.00 C ATOM 455 OD1 ASP A 29 42.018 30.940 24.648 1.00 0.00 O ATOM 456 OD2 ASP A 29 41.936 30.530 22.496 1.00 0.00 O1- ATOM 0 H ASP A 29 37.416 29.923 25.454 1.00 0.00 H new ATOM 0 HA ASP A 29 40.268 29.643 25.846 1.00 0.00 H new ATOM 0 HB2 ASP A 29 39.891 29.060 23.396 1.00 0.00 H new ATOM 0 HB3 ASP A 29 39.282 30.688 23.172 1.00 0.00 H new ATOM 461 N TRP A 30 39.565 31.754 27.029 1.00 0.00 N ATOM 462 CA TRP A 30 39.300 33.020 27.696 1.00 0.00 C ATOM 463 C TRP A 30 40.174 34.147 27.121 1.00 0.00 C ATOM 464 O TRP A 30 39.750 35.304 27.104 1.00 0.00 O ATOM 465 CB TRP A 30 39.515 32.862 29.209 1.00 0.00 C ATOM 466 CG TRP A 30 39.106 31.579 29.857 1.00 0.00 C ATOM 467 CD1 TRP A 30 39.823 30.916 30.788 1.00 0.00 C ATOM 468 CD2 TRP A 30 37.890 30.803 29.668 1.00 0.00 C ATOM 469 NE1 TRP A 30 39.146 29.771 31.169 1.00 0.00 N ATOM 470 CE2 TRP A 30 37.956 29.642 30.487 1.00 0.00 C ATOM 471 CE3 TRP A 30 36.759 30.948 28.849 1.00 0.00 C ATOM 472 CZ2 TRP A 30 36.953 28.666 30.467 1.00 0.00 C ATOM 473 CZ3 TRP A 30 35.744 29.981 28.822 1.00 0.00 C ATOM 474 CH2 TRP A 30 35.841 28.835 29.629 1.00 0.00 C ATOM 0 H TRP A 30 39.982 31.048 27.635 1.00 0.00 H new ATOM 0 HA TRP A 30 38.262 33.300 27.518 1.00 0.00 H new ATOM 0 HB2 TRP A 30 40.576 33.012 29.411 1.00 0.00 H new ATOM 0 HB3 TRP A 30 38.979 33.670 29.706 1.00 0.00 H new ATOM 0 HD1 TRP A 30 40.780 31.231 31.177 1.00 0.00 H new ATOM 0 HE1 TRP A 30 39.485 29.107 31.866 1.00 0.00 H new ATOM 0 HE3 TRP A 30 36.669 31.825 28.225 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 37.035 27.789 31.092 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 34.886 30.117 28.180 1.00 0.00 H new ATOM 0 HH2 TRP A 30 35.062 28.087 29.604 1.00 0.00 H new ATOM 485 N LYS A 31 41.341 33.787 26.552 1.00 0.00 N ATOM 486 CA LYS A 31 42.271 34.670 25.824 1.00 0.00 C ATOM 487 C LYS A 31 41.667 35.287 24.558 1.00 0.00 C ATOM 488 O LYS A 31 42.305 36.148 23.962 1.00 0.00 O ATOM 489 CB LYS A 31 43.579 33.937 25.454 1.00 0.00 C ATOM 490 CG LYS A 31 44.522 33.527 26.597 1.00 0.00 C ATOM 491 CD LYS A 31 44.009 32.395 27.497 1.00 0.00 C ATOM 492 CE LYS A 31 45.139 31.574 28.144 1.00 0.00 C ATOM 493 NZ LYS A 31 45.847 30.704 27.169 1.00 0.00 N1+ ATOM 0 H LYS A 31 41.677 32.825 26.590 1.00 0.00 H new ATOM 0 HA LYS A 31 42.487 35.483 26.517 1.00 0.00 H new ATOM 0 HB2 LYS A 31 43.313 33.036 24.901 1.00 0.00 H new ATOM 0 HB3 LYS A 31 44.139 34.576 24.771 1.00 0.00 H new ATOM 0 HG2 LYS A 31 45.476 33.223 26.167 1.00 0.00 H new ATOM 0 HG3 LYS A 31 44.716 34.402 27.217 1.00 0.00 H new ATOM 0 HD2 LYS A 31 43.382 32.819 28.281 1.00 0.00 H new ATOM 0 HD3 LYS A 31 43.377 31.730 26.908 1.00 0.00 H new ATOM 0 HE2 LYS A 31 45.856 32.252 28.607 1.00 0.00 H new ATOM 0 HE3 LYS A 31 44.724 30.957 28.941 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 46.491 30.065 27.678 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 45.152 30.143 26.636 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 46.394 31.294 26.510 1.00 0.00 H new ATOM 507 N LYS A 32 40.438 34.929 24.168 1.00 0.00 N ATOM 508 CA LYS A 32 39.712 35.600 23.076 1.00 0.00 C ATOM 509 C LYS A 32 38.469 36.322 23.575 1.00 0.00 C ATOM 510 O LYS A 32 38.168 37.411 23.111 1.00 0.00 O ATOM 511 CB LYS A 32 39.380 34.590 21.972 1.00 0.00 C ATOM 512 CG LYS A 32 40.605 33.964 21.284 1.00 0.00 C ATOM 513 CD LYS A 32 41.419 34.964 20.444 1.00 0.00 C ATOM 514 CE LYS A 32 40.660 35.416 19.188 1.00 0.00 C ATOM 515 NZ LYS A 32 41.324 36.565 18.536 1.00 0.00 N1+ ATOM 0 H LYS A 32 39.916 34.166 24.599 1.00 0.00 H new ATOM 0 HA LYS A 32 40.361 36.369 22.657 1.00 0.00 H new ATOM 0 HB2 LYS A 32 38.773 33.792 22.399 1.00 0.00 H new ATOM 0 HB3 LYS A 32 38.770 35.085 21.217 1.00 0.00 H new ATOM 0 HG2 LYS A 32 41.254 33.528 22.043 1.00 0.00 H new ATOM 0 HG3 LYS A 32 40.273 33.149 20.641 1.00 0.00 H new ATOM 0 HD2 LYS A 32 41.662 35.835 21.053 1.00 0.00 H new ATOM 0 HD3 LYS A 32 42.364 34.506 20.151 1.00 0.00 H new ATOM 0 HE2 LYS A 32 40.593 34.586 18.484 1.00 0.00 H new ATOM 0 HE3 LYS A 32 39.640 35.689 19.457 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 40.959 36.674 17.568 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 41.131 37.431 19.078 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 42.350 36.400 18.502 1.00 0.00 H new ATOM 529 N ILE A 33 37.824 35.794 24.611 1.00 0.00 N ATOM 530 CA ILE A 33 36.585 36.337 25.200 1.00 0.00 C ATOM 531 C ILE A 33 36.771 37.756 25.746 1.00 0.00 C ATOM 532 O ILE A 33 35.872 38.590 25.624 1.00 0.00 O ATOM 533 CB ILE A 33 36.022 35.334 26.237 1.00 0.00 C ATOM 534 CG1 ILE A 33 35.514 34.125 25.432 1.00 0.00 C ATOM 535 CG2 ILE A 33 34.851 35.923 27.038 1.00 0.00 C ATOM 536 CD1 ILE A 33 35.328 32.788 26.133 1.00 0.00 C ATOM 0 H ILE A 33 38.151 34.952 25.084 1.00 0.00 H new ATOM 0 HA ILE A 33 35.837 36.449 24.415 1.00 0.00 H new ATOM 0 HB ILE A 33 36.800 35.072 26.954 1.00 0.00 H new ATOM 0 HG12 ILE A 33 34.554 34.402 24.996 1.00 0.00 H new ATOM 0 HG13 ILE A 33 36.207 33.968 24.605 1.00 0.00 H new ATOM 0 HG21 ILE A 33 34.490 35.183 27.752 1.00 0.00 H new ATOM 0 HG22 ILE A 33 35.187 36.811 27.574 1.00 0.00 H new ATOM 0 HG23 ILE A 33 34.044 36.194 26.357 1.00 0.00 H new ATOM 0 HD11 ILE A 33 34.965 32.050 25.418 1.00 0.00 H new ATOM 0 HD12 ILE A 33 36.282 32.457 26.544 1.00 0.00 H new ATOM 0 HD13 ILE A 33 34.604 32.898 26.940 1.00 0.00 H new ATOM 548 N LYS A 34 37.980 38.079 26.214 1.00 0.00 N ATOM 549 CA LYS A 34 38.381 39.453 26.569 1.00 0.00 C ATOM 550 C LYS A 34 38.122 40.489 25.469 1.00 0.00 C ATOM 551 O LYS A 34 37.787 41.630 25.780 1.00 0.00 O ATOM 552 CB LYS A 34 39.841 39.482 27.061 1.00 0.00 C ATOM 553 CG LYS A 34 40.900 38.668 26.294 1.00 0.00 C ATOM 554 CD LYS A 34 41.110 39.033 24.820 1.00 0.00 C ATOM 555 CE LYS A 34 42.598 38.956 24.433 1.00 0.00 C ATOM 556 NZ LYS A 34 43.395 40.080 24.978 1.00 0.00 N1+ ATOM 0 H LYS A 34 38.719 37.391 26.360 1.00 0.00 H new ATOM 0 HA LYS A 34 37.731 39.757 27.389 1.00 0.00 H new ATOM 0 HB2 LYS A 34 40.166 40.522 27.068 1.00 0.00 H new ATOM 0 HB3 LYS A 34 39.847 39.139 28.096 1.00 0.00 H new ATOM 0 HG2 LYS A 34 41.853 38.776 26.811 1.00 0.00 H new ATOM 0 HG3 LYS A 34 40.626 37.615 26.349 1.00 0.00 H new ATOM 0 HD2 LYS A 34 40.532 38.357 24.190 1.00 0.00 H new ATOM 0 HD3 LYS A 34 40.735 40.040 24.635 1.00 0.00 H new ATOM 0 HE2 LYS A 34 43.013 38.015 24.793 1.00 0.00 H new ATOM 0 HE3 LYS A 34 42.686 38.948 23.347 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 44.364 40.032 24.603 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 42.960 40.982 24.698 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 43.422 40.016 26.016 1.00 0.00 H new ATOM 570 N GLU A 35 38.211 40.083 24.203 1.00 0.00 N ATOM 571 CA GLU A 35 37.987 40.955 23.038 1.00 0.00 C ATOM 572 C GLU A 35 36.498 41.137 22.682 1.00 0.00 C ATOM 573 O GLU A 35 36.141 42.082 21.975 1.00 0.00 O ATOM 574 CB GLU A 35 38.869 40.497 21.848 1.00 0.00 C ATOM 575 CG GLU A 35 38.199 39.591 20.789 1.00 0.00 C ATOM 576 CD GLU A 35 39.179 38.765 19.932 1.00 0.00 C ATOM 577 OE1 GLU A 35 38.715 38.088 18.982 1.00 0.00 O ATOM 578 OE2 GLU A 35 40.421 38.801 20.114 1.00 0.00 O1- ATOM 0 H GLU A 35 38.445 39.123 23.948 1.00 0.00 H new ATOM 0 HA GLU A 35 38.307 41.961 23.309 1.00 0.00 H new ATOM 0 HB2 GLU A 35 39.247 41.386 21.344 1.00 0.00 H new ATOM 0 HB3 GLU A 35 39.733 39.967 22.250 1.00 0.00 H new ATOM 0 HG2 GLU A 35 37.516 38.908 21.295 1.00 0.00 H new ATOM 0 HG3 GLU A 35 37.596 40.213 20.128 1.00 0.00 H new ATOM 585 N TYR A 36 35.610 40.276 23.205 1.00 0.00 N ATOM 586 CA TYR A 36 34.166 40.370 22.976 1.00 0.00 C ATOM 587 C TYR A 36 33.524 41.384 23.927 1.00 0.00 C ATOM 588 O TYR A 36 32.795 42.272 23.491 1.00 0.00 O ATOM 589 CB TYR A 36 33.533 38.980 23.116 1.00 0.00 C ATOM 590 CG TYR A 36 32.048 38.958 22.832 1.00 0.00 C ATOM 591 CD1 TYR A 36 31.115 38.893 23.887 1.00 0.00 C ATOM 592 CD2 TYR A 36 31.603 39.014 21.497 1.00 0.00 C ATOM 593 CE1 TYR A 36 29.739 38.884 23.597 1.00 0.00 C ATOM 594 CE2 TYR A 36 30.224 39.016 21.208 1.00 0.00 C ATOM 595 CZ TYR A 36 29.290 38.950 22.261 1.00 0.00 C ATOM 596 OH TYR A 36 27.959 38.955 21.995 1.00 0.00 O ATOM 0 H TYR A 36 35.879 39.493 23.801 1.00 0.00 H new ATOM 0 HA TYR A 36 33.987 40.730 21.963 1.00 0.00 H new ATOM 0 HB2 TYR A 36 34.034 38.292 22.436 1.00 0.00 H new ATOM 0 HB3 TYR A 36 33.706 38.612 24.127 1.00 0.00 H new ATOM 0 HD1 TYR A 36 31.455 38.850 24.911 1.00 0.00 H new ATOM 0 HD2 TYR A 36 32.321 39.056 20.692 1.00 0.00 H new ATOM 0 HE1 TYR A 36 29.021 38.826 24.402 1.00 0.00 H new ATOM 0 HE2 TYR A 36 29.884 39.068 20.184 1.00 0.00 H new ATOM 0 HH TYR A 36 27.819 39.005 21.026 1.00 0.00 H new ATOM 606 N ILE A 37 33.859 41.275 25.215 1.00 0.00 N ATOM 607 CA ILE A 37 33.438 42.218 26.265 1.00 0.00 C ATOM 608 C ILE A 37 34.191 43.562 26.176 1.00 0.00 C ATOM 609 O ILE A 37 33.627 44.605 26.511 1.00 0.00 O ATOM 610 CB ILE A 37 33.621 41.563 27.656 1.00 0.00 C ATOM 611 CG1 ILE A 37 32.682 40.341 27.833 1.00 0.00 C ATOM 612 CG2 ILE A 37 33.280 42.547 28.788 1.00 0.00 C ATOM 613 CD1 ILE A 37 33.288 39.010 27.406 1.00 0.00 C ATOM 0 H ILE A 37 34.441 40.516 25.568 1.00 0.00 H new ATOM 0 HA ILE A 37 32.383 42.446 26.114 1.00 0.00 H new ATOM 0 HB ILE A 37 34.666 41.259 27.709 1.00 0.00 H new ATOM 0 HG12 ILE A 37 32.389 40.273 28.881 1.00 0.00 H new ATOM 0 HG13 ILE A 37 31.772 40.512 27.258 1.00 0.00 H new ATOM 0 HG21 ILE A 37 33.419 42.056 29.751 1.00 0.00 H new ATOM 0 HG22 ILE A 37 33.936 43.415 28.725 1.00 0.00 H new ATOM 0 HG23 ILE A 37 32.243 42.868 28.691 1.00 0.00 H new ATOM 0 HD11 ILE A 37 32.562 38.212 27.564 1.00 0.00 H new ATOM 0 HD12 ILE A 37 33.554 39.054 26.350 1.00 0.00 H new ATOM 0 HD13 ILE A 37 34.181 38.810 27.998 1.00 0.00 H new ATOM 625 N GLY A 38 35.455 43.533 25.731 1.00 0.00 N ATOM 626 CA GLY A 38 36.344 44.697 25.670 1.00 0.00 C ATOM 627 C GLY A 38 37.199 44.916 26.924 1.00 0.00 C ATOM 628 O GLY A 38 37.642 46.036 27.161 1.00 0.00 O ATOM 0 H GLY A 38 35.897 42.677 25.396 1.00 0.00 H new ATOM 0 HA2 GLY A 38 37.005 44.588 24.810 1.00 0.00 H new ATOM 0 HA3 GLY A 38 35.742 45.589 25.497 1.00 0.00 H new ATOM 682 N VAL A 42 42.171 38.911 31.150 1.00 0.00 N ATOM 683 CA VAL A 42 41.488 37.597 31.200 1.00 0.00 C ATOM 684 C VAL A 42 41.258 37.050 32.619 1.00 0.00 C ATOM 685 O VAL A 42 40.348 36.246 32.816 1.00 0.00 O ATOM 686 CB VAL A 42 42.273 36.569 30.346 1.00 0.00 C ATOM 687 CG1 VAL A 42 41.706 35.153 30.395 1.00 0.00 C ATOM 688 CG2 VAL A 42 42.343 36.965 28.880 1.00 0.00 C ATOM 0 HA VAL A 42 40.492 37.758 30.788 1.00 0.00 H new ATOM 0 HB VAL A 42 43.264 36.574 30.800 1.00 0.00 H new ATOM 0 HG11 VAL A 42 42.313 34.496 29.771 1.00 0.00 H new ATOM 0 HG12 VAL A 42 41.719 34.791 31.423 1.00 0.00 H new ATOM 0 HG13 VAL A 42 40.681 35.159 30.026 1.00 0.00 H new ATOM 0 HG21 VAL A 42 42.903 36.212 28.326 1.00 0.00 H new ATOM 0 HG22 VAL A 42 41.334 37.038 28.474 1.00 0.00 H new ATOM 0 HG23 VAL A 42 42.842 37.930 28.787 1.00 0.00 H new ATOM 698 N VAL A 43 42.011 37.475 33.637 1.00 0.00 N ATOM 699 CA VAL A 43 41.953 36.849 34.984 1.00 0.00 C ATOM 700 C VAL A 43 40.566 36.820 35.644 1.00 0.00 C ATOM 701 O VAL A 43 40.192 35.824 36.254 1.00 0.00 O ATOM 702 CB VAL A 43 42.945 37.494 35.962 1.00 0.00 C ATOM 703 CG1 VAL A 43 44.360 36.983 35.691 1.00 0.00 C ATOM 704 CG2 VAL A 43 42.938 39.025 35.936 1.00 0.00 C ATOM 0 H VAL A 43 42.671 38.249 33.566 1.00 0.00 H new ATOM 0 HA VAL A 43 42.227 35.814 34.782 1.00 0.00 H new ATOM 0 HB VAL A 43 42.616 37.200 36.959 1.00 0.00 H new ATOM 0 HG11 VAL A 43 45.055 37.447 36.391 1.00 0.00 H new ATOM 0 HG12 VAL A 43 44.387 35.901 35.818 1.00 0.00 H new ATOM 0 HG13 VAL A 43 44.649 37.236 34.671 1.00 0.00 H new ATOM 0 HG21 VAL A 43 43.665 39.404 36.654 1.00 0.00 H new ATOM 0 HG22 VAL A 43 43.199 39.373 34.937 1.00 0.00 H new ATOM 0 HG23 VAL A 43 41.945 39.389 36.199 1.00 0.00 H new ATOM 714 N GLN A 44 39.789 37.884 35.477 1.00 0.00 N ATOM 715 CA GLN A 44 38.371 37.999 35.874 1.00 0.00 C ATOM 716 C GLN A 44 37.432 37.124 35.024 1.00 0.00 C ATOM 717 O GLN A 44 36.407 36.652 35.507 1.00 0.00 O ATOM 718 CB GLN A 44 37.887 39.466 35.839 1.00 0.00 C ATOM 719 CG GLN A 44 38.909 40.576 35.508 1.00 0.00 C ATOM 720 CD GLN A 44 39.579 40.465 34.135 1.00 0.00 C ATOM 721 OE1 GLN A 44 40.769 40.701 33.993 1.00 0.00 O ATOM 722 NE2 GLN A 44 38.925 39.971 33.111 1.00 0.00 N ATOM 0 H GLN A 44 40.138 38.737 35.041 1.00 0.00 H new ATOM 0 HA GLN A 44 38.326 37.631 36.899 1.00 0.00 H new ATOM 0 HB2 GLN A 44 37.080 39.531 35.109 1.00 0.00 H new ATOM 0 HB3 GLN A 44 37.454 39.695 36.813 1.00 0.00 H new ATOM 0 HG2 GLN A 44 38.405 41.540 35.570 1.00 0.00 H new ATOM 0 HG3 GLN A 44 39.685 40.572 36.273 1.00 0.00 H new ATOM 0 HE21 GLN A 44 37.930 39.762 33.194 1.00 0.00 H new ATOM 0 HE22 GLN A 44 39.411 39.796 32.232 1.00 0.00 H new ATOM 731 N ILE A 45 37.755 36.895 33.750 1.00 0.00 N ATOM 732 CA ILE A 45 37.000 35.990 32.864 1.00 0.00 C ATOM 733 C ILE A 45 37.176 34.534 33.303 1.00 0.00 C ATOM 734 O ILE A 45 36.198 33.789 33.327 1.00 0.00 O ATOM 735 CB ILE A 45 37.401 36.202 31.379 1.00 0.00 C ATOM 736 CG1 ILE A 45 37.099 37.650 30.947 1.00 0.00 C ATOM 737 CG2 ILE A 45 36.724 35.227 30.402 1.00 0.00 C ATOM 738 CD1 ILE A 45 37.615 38.001 29.557 1.00 0.00 C ATOM 0 H ILE A 45 38.555 37.334 33.294 1.00 0.00 H new ATOM 0 HA ILE A 45 35.940 36.230 32.946 1.00 0.00 H new ATOM 0 HB ILE A 45 38.471 36.000 31.331 1.00 0.00 H new ATOM 0 HG12 ILE A 45 36.021 37.809 30.974 1.00 0.00 H new ATOM 0 HG13 ILE A 45 37.541 38.334 31.671 1.00 0.00 H new ATOM 0 HG21 ILE A 45 37.056 35.441 29.386 1.00 0.00 H new ATOM 0 HG22 ILE A 45 36.993 34.204 30.664 1.00 0.00 H new ATOM 0 HG23 ILE A 45 35.642 35.344 30.462 1.00 0.00 H new ATOM 0 HD11 ILE A 45 37.363 39.036 29.326 1.00 0.00 H new ATOM 0 HD12 ILE A 45 38.697 37.876 29.528 1.00 0.00 H new ATOM 0 HD13 ILE A 45 37.154 37.343 28.821 1.00 0.00 H new ATOM 750 N ARG A 46 38.388 34.150 33.718 1.00 0.00 N ATOM 751 CA ARG A 46 38.755 32.787 34.155 1.00 0.00 C ATOM 752 C ARG A 46 37.843 32.264 35.265 1.00 0.00 C ATOM 753 O ARG A 46 37.290 31.171 35.150 1.00 0.00 O ATOM 754 CB ARG A 46 40.220 32.849 34.626 1.00 0.00 C ATOM 755 CG ARG A 46 40.866 31.559 35.151 1.00 0.00 C ATOM 756 CD ARG A 46 41.017 30.467 34.091 1.00 0.00 C ATOM 757 NE ARG A 46 41.747 29.304 34.627 1.00 0.00 N ATOM 758 CZ ARG A 46 43.003 28.944 34.422 1.00 0.00 C ATOM 759 NH1 ARG A 46 43.843 29.665 33.739 1.00 0.00 N1+ ATOM 760 NH2 ARG A 46 43.441 27.826 34.913 1.00 0.00 N ATOM 0 H ARG A 46 39.173 34.799 33.763 1.00 0.00 H new ATOM 0 HA ARG A 46 38.635 32.089 33.327 1.00 0.00 H new ATOM 0 HB2 ARG A 46 40.823 33.209 33.792 1.00 0.00 H new ATOM 0 HB3 ARG A 46 40.285 33.599 35.414 1.00 0.00 H new ATOM 0 HG2 ARG A 46 41.849 31.796 35.558 1.00 0.00 H new ATOM 0 HG3 ARG A 46 40.265 31.172 35.974 1.00 0.00 H new ATOM 0 HD2 ARG A 46 40.032 30.154 33.744 1.00 0.00 H new ATOM 0 HD3 ARG A 46 41.547 30.866 33.226 1.00 0.00 H new ATOM 0 HE ARG A 46 41.209 28.692 35.241 1.00 0.00 H new ATOM 0 HH11 ARG A 46 43.542 30.551 33.334 1.00 0.00 H new ATOM 0 HH12 ARG A 46 44.802 29.344 33.609 1.00 0.00 H new ATOM 0 HH21 ARG A 46 42.817 27.228 35.455 1.00 0.00 H new ATOM 0 HH22 ARG A 46 44.409 27.545 34.757 1.00 0.00 H new ATOM 774 N SER A 47 37.662 33.076 36.299 1.00 0.00 N ATOM 775 CA SER A 47 36.849 32.761 37.485 1.00 0.00 C ATOM 776 C SER A 47 35.343 32.859 37.231 1.00 0.00 C ATOM 777 O SER A 47 34.595 32.007 37.722 1.00 0.00 O ATOM 778 CB SER A 47 37.265 33.674 38.645 1.00 0.00 C ATOM 779 OG SER A 47 37.212 35.038 38.273 1.00 0.00 O ATOM 0 H SER A 47 38.087 34.002 36.345 1.00 0.00 H new ATOM 0 HA SER A 47 37.040 31.719 37.742 1.00 0.00 H new ATOM 0 HB2 SER A 47 36.609 33.502 39.498 1.00 0.00 H new ATOM 0 HB3 SER A 47 38.276 33.421 38.964 1.00 0.00 H new ATOM 0 HG SER A 47 37.481 35.595 39.033 1.00 0.00 H new ATOM 785 N HIS A 48 34.884 33.813 36.410 1.00 0.00 N ATOM 786 CA HIS A 48 33.482 33.869 35.986 1.00 0.00 C ATOM 787 C HIS A 48 33.085 32.746 35.029 1.00 0.00 C ATOM 788 O HIS A 48 31.947 32.296 35.080 1.00 0.00 O ATOM 789 CB HIS A 48 33.142 35.239 35.383 1.00 0.00 C ATOM 790 CG HIS A 48 32.218 36.015 36.277 1.00 0.00 C ATOM 791 ND1 HIS A 48 32.590 36.598 37.485 1.00 0.00 N ATOM 792 CD2 HIS A 48 30.868 36.139 36.122 1.00 0.00 C ATOM 793 CE1 HIS A 48 31.460 37.100 38.011 1.00 0.00 C ATOM 794 NE2 HIS A 48 30.410 36.831 37.220 1.00 0.00 N ATOM 0 H HIS A 48 35.466 34.557 36.026 1.00 0.00 H new ATOM 0 HA HIS A 48 32.893 33.721 36.891 1.00 0.00 H new ATOM 0 HB2 HIS A 48 34.059 35.806 35.224 1.00 0.00 H new ATOM 0 HB3 HIS A 48 32.678 35.104 34.406 1.00 0.00 H new ATOM 0 HD2 HIS A 48 30.275 35.767 35.299 1.00 0.00 H new ATOM 0 HE1 HIS A 48 31.405 37.645 38.942 1.00 0.00 H new ATOM 0 HE2 HIS A 48 29.441 37.094 37.401 1.00 0.00 H new ATOM 802 N ALA A 49 33.996 32.266 34.176 1.00 0.00 N ATOM 803 CA ALA A 49 33.713 31.229 33.189 1.00 0.00 C ATOM 804 C ALA A 49 33.160 29.974 33.868 1.00 0.00 C ATOM 805 O ALA A 49 32.029 29.588 33.609 1.00 0.00 O ATOM 806 CB ALA A 49 34.966 30.936 32.363 1.00 0.00 C ATOM 0 H ALA A 49 34.962 32.594 34.155 1.00 0.00 H new ATOM 0 HA ALA A 49 32.943 31.585 32.504 1.00 0.00 H new ATOM 0 HB1 ALA A 49 34.745 30.161 31.629 1.00 0.00 H new ATOM 0 HB2 ALA A 49 35.283 31.843 31.848 1.00 0.00 H new ATOM 0 HB3 ALA A 49 35.765 30.595 33.022 1.00 0.00 H new ATOM 812 N GLN A 50 33.879 29.419 34.840 1.00 0.00 N ATOM 813 CA GLN A 50 33.460 28.299 35.671 1.00 0.00 C ATOM 814 C GLN A 50 32.006 28.375 36.197 1.00 0.00 C ATOM 815 O GLN A 50 31.355 27.342 36.367 1.00 0.00 O ATOM 816 CB GLN A 50 34.463 28.291 36.830 1.00 0.00 C ATOM 817 CG GLN A 50 34.452 26.955 37.564 1.00 0.00 C ATOM 818 CD GLN A 50 35.448 26.897 38.718 1.00 0.00 C ATOM 819 OE1 GLN A 50 35.160 27.288 39.846 1.00 0.00 O ATOM 820 NE2 GLN A 50 36.641 26.392 38.494 1.00 0.00 N ATOM 0 H GLN A 50 34.812 29.755 35.079 1.00 0.00 H new ATOM 0 HA GLN A 50 33.457 27.383 35.079 1.00 0.00 H new ATOM 0 HB2 GLN A 50 35.464 28.490 36.448 1.00 0.00 H new ATOM 0 HB3 GLN A 50 34.222 29.093 37.527 1.00 0.00 H new ATOM 0 HG2 GLN A 50 33.449 26.767 37.948 1.00 0.00 H new ATOM 0 HG3 GLN A 50 34.678 26.157 36.857 1.00 0.00 H new ATOM 0 HE21 GLN A 50 36.889 26.065 37.560 1.00 0.00 H new ATOM 0 HE22 GLN A 50 37.318 26.327 39.254 1.00 0.00 H new ATOM 829 N LYS A 51 31.449 29.578 36.403 1.00 0.00 N ATOM 830 CA LYS A 51 30.036 29.751 36.778 1.00 0.00 C ATOM 831 C LYS A 51 29.045 29.266 35.709 1.00 0.00 C ATOM 832 O LYS A 51 27.998 28.737 36.087 1.00 0.00 O ATOM 833 CB LYS A 51 29.743 31.219 37.138 1.00 0.00 C ATOM 834 CG LYS A 51 30.693 31.883 38.143 1.00 0.00 C ATOM 835 CD LYS A 51 30.783 31.137 39.478 1.00 0.00 C ATOM 836 CE LYS A 51 31.386 32.093 40.502 1.00 0.00 C ATOM 837 NZ LYS A 51 31.780 31.390 41.749 1.00 0.00 N1+ ATOM 0 H LYS A 51 31.962 30.455 36.315 1.00 0.00 H new ATOM 0 HA LYS A 51 29.884 29.117 37.652 1.00 0.00 H new ATOM 0 HB2 LYS A 51 29.756 31.804 36.219 1.00 0.00 H new ATOM 0 HB3 LYS A 51 28.730 31.276 37.537 1.00 0.00 H new ATOM 0 HG2 LYS A 51 31.688 31.947 37.703 1.00 0.00 H new ATOM 0 HG3 LYS A 51 30.359 32.904 38.327 1.00 0.00 H new ATOM 0 HD2 LYS A 51 29.795 30.806 39.799 1.00 0.00 H new ATOM 0 HD3 LYS A 51 31.401 30.245 39.377 1.00 0.00 H new ATOM 0 HE2 LYS A 51 32.258 32.584 40.071 1.00 0.00 H new ATOM 0 HE3 LYS A 51 30.664 32.875 40.738 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 32.185 32.074 42.420 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 30.943 30.942 42.174 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 32.488 30.661 41.528 1.00 0.00 H new ATOM 851 N TYR A 52 29.360 29.357 34.406 1.00 0.00 N ATOM 852 CA TYR A 52 28.531 28.746 33.354 1.00 0.00 C ATOM 853 C TYR A 52 28.418 27.228 33.563 1.00 0.00 C ATOM 854 O TYR A 52 27.331 26.666 33.418 1.00 0.00 O ATOM 855 CB TYR A 52 29.043 29.096 31.933 1.00 0.00 C ATOM 856 CG TYR A 52 29.925 28.065 31.233 1.00 0.00 C ATOM 857 CD1 TYR A 52 31.308 28.293 31.104 1.00 0.00 C ATOM 858 CD2 TYR A 52 29.385 26.854 30.749 1.00 0.00 C ATOM 859 CE1 TYR A 52 32.163 27.293 30.623 1.00 0.00 C ATOM 860 CE2 TYR A 52 30.236 25.842 30.263 1.00 0.00 C ATOM 861 CZ TYR A 52 31.634 26.049 30.222 1.00 0.00 C ATOM 862 OH TYR A 52 32.470 25.052 29.833 1.00 0.00 O ATOM 0 H TYR A 52 30.183 29.848 34.056 1.00 0.00 H new ATOM 0 HA TYR A 52 27.530 29.170 33.434 1.00 0.00 H new ATOM 0 HB2 TYR A 52 28.176 29.285 31.299 1.00 0.00 H new ATOM 0 HB3 TYR A 52 29.601 30.030 31.996 1.00 0.00 H new ATOM 0 HD1 TYR A 52 31.716 29.254 31.380 1.00 0.00 H new ATOM 0 HD2 TYR A 52 28.316 26.703 30.751 1.00 0.00 H new ATOM 0 HE1 TYR A 52 33.226 27.475 30.559 1.00 0.00 H new ATOM 0 HE2 TYR A 52 29.820 24.906 29.921 1.00 0.00 H new ATOM 0 HH TYR A 52 31.945 24.261 29.589 1.00 0.00 H new ATOM 872 N PHE A 53 29.528 26.577 33.927 1.00 0.00 N ATOM 873 CA PHE A 53 29.639 25.126 34.081 1.00 0.00 C ATOM 874 C PHE A 53 28.916 24.622 35.343 1.00 0.00 C ATOM 875 O PHE A 53 28.183 23.630 35.290 1.00 0.00 O ATOM 876 CB PHE A 53 31.131 24.775 34.106 1.00 0.00 C ATOM 877 CG PHE A 53 31.423 23.290 34.008 1.00 0.00 C ATOM 878 CD1 PHE A 53 31.339 22.638 32.762 1.00 0.00 C ATOM 879 CD2 PHE A 53 31.792 22.555 35.151 1.00 0.00 C ATOM 880 CE1 PHE A 53 31.614 21.263 32.660 1.00 0.00 C ATOM 881 CE2 PHE A 53 32.072 21.180 35.047 1.00 0.00 C ATOM 882 CZ PHE A 53 31.982 20.533 33.802 1.00 0.00 C ATOM 0 H PHE A 53 30.402 27.063 34.129 1.00 0.00 H new ATOM 0 HA PHE A 53 29.149 24.628 33.244 1.00 0.00 H new ATOM 0 HB2 PHE A 53 31.627 25.286 33.281 1.00 0.00 H new ATOM 0 HB3 PHE A 53 31.568 25.160 35.028 1.00 0.00 H new ATOM 0 HD1 PHE A 53 31.062 23.197 31.881 1.00 0.00 H new ATOM 0 HD2 PHE A 53 31.860 23.048 36.110 1.00 0.00 H new ATOM 0 HE1 PHE A 53 31.542 20.768 31.703 1.00 0.00 H new ATOM 0 HE2 PHE A 53 32.357 20.620 35.926 1.00 0.00 H new ATOM 0 HZ PHE A 53 32.195 19.477 33.724 1.00 0.00 H new