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 Set 1.1: A 28 LYS NZ :NH3+ -178:sc= 0.0496 (180deg=-0.00506) USER MOD Set 1.2: A 52 TYR OH : rot 180:sc= 0.0711 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 HIS : no HE2:sc= 0.0149 X(o=0.015,f=-0.15) 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 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ 167:sc= 1.27 (180deg=1.19) USER MOD Single : A 34 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.00905) USER MOD Single : A 36 TYR OH : rot 30:sc= 0 USER MOD Single : A 44 GLN : amide:sc= -3.18! C(o=-3.2!,f=-3.5!) USER MOD Single : A 47 SER OG : rot 180:sc= 0.00471 USER MOD Single : A 48 HIS : no HD1:sc= 0 X(o=0,f=-0.067) USER MOD Single : A 50 GLN : amide:sc= 0 X(o=0,f=-0.37) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 184 N THR A 12 29.300 42.601 36.122 1.00 0.00 N ATOM 185 CA THR A 12 27.893 43.047 36.214 1.00 0.00 C ATOM 186 C THR A 12 26.977 42.000 35.558 1.00 0.00 C ATOM 187 O THR A 12 27.445 41.210 34.732 1.00 0.00 O ATOM 188 CB THR A 12 27.653 44.448 35.598 1.00 0.00 C ATOM 189 OG1 THR A 12 27.347 44.374 34.223 1.00 0.00 O ATOM 190 CG2 THR A 12 28.827 45.422 35.723 1.00 0.00 C ATOM 0 HA THR A 12 27.653 43.140 37.273 1.00 0.00 H new ATOM 0 HB THR A 12 26.817 44.828 36.185 1.00 0.00 H new ATOM 0 HG1 THR A 12 27.201 45.277 33.871 1.00 0.00 H new ATOM 0 HG21 THR A 12 28.561 46.373 35.262 1.00 0.00 H new ATOM 0 HG22 THR A 12 29.057 45.581 36.776 1.00 0.00 H new ATOM 0 HG23 THR A 12 29.700 45.006 35.219 1.00 0.00 H new ATOM 198 N ASP A 13 25.675 41.990 35.858 1.00 0.00 N ATOM 199 CA ASP A 13 24.728 41.025 35.267 1.00 0.00 C ATOM 200 C ASP A 13 24.490 41.249 33.760 1.00 0.00 C ATOM 201 O ASP A 13 24.119 40.315 33.047 1.00 0.00 O ATOM 202 CB ASP A 13 23.393 41.038 36.037 1.00 0.00 C ATOM 203 CG ASP A 13 23.464 40.477 37.462 1.00 0.00 C ATOM 204 OD1 ASP A 13 22.466 40.629 38.211 1.00 0.00 O ATOM 205 OD2 ASP A 13 24.486 39.858 37.845 1.00 0.00 O1- ATOM 0 H ASP A 13 25.245 42.644 36.512 1.00 0.00 H new ATOM 0 HA ASP A 13 25.189 40.042 35.361 1.00 0.00 H new ATOM 0 HB2 ASP A 13 23.027 42.064 36.084 1.00 0.00 H new ATOM 0 HB3 ASP A 13 22.659 40.463 35.472 1.00 0.00 H new ATOM 210 N ALA A 14 24.731 42.458 33.250 1.00 0.00 N ATOM 211 CA ALA A 14 24.752 42.735 31.813 1.00 0.00 C ATOM 212 C ALA A 14 26.092 42.387 31.142 1.00 0.00 C ATOM 213 O ALA A 14 26.165 42.288 29.916 1.00 0.00 O ATOM 214 CB ALA A 14 24.459 44.219 31.619 1.00 0.00 C ATOM 0 H ALA A 14 24.918 43.278 33.827 1.00 0.00 H new ATOM 0 HA ALA A 14 24.000 42.104 31.339 1.00 0.00 H new ATOM 0 HB1 ALA A 14 24.468 44.456 30.555 1.00 0.00 H new ATOM 0 HB2 ALA A 14 23.479 44.454 32.035 1.00 0.00 H new ATOM 0 HB3 ALA A 14 25.220 44.810 32.129 1.00 0.00 H new ATOM 220 N GLU A 15 27.171 42.251 31.913 1.00 0.00 N ATOM 221 CA GLU A 15 28.509 41.974 31.404 1.00 0.00 C ATOM 222 C GLU A 15 28.724 40.455 31.347 1.00 0.00 C ATOM 223 O GLU A 15 29.211 39.927 30.345 1.00 0.00 O ATOM 224 CB GLU A 15 29.519 42.718 32.297 1.00 0.00 C ATOM 225 CG GLU A 15 30.948 42.792 31.743 1.00 0.00 C ATOM 226 CD GLU A 15 31.301 44.210 31.278 1.00 0.00 C ATOM 227 OE1 GLU A 15 32.253 44.807 31.838 1.00 0.00 O ATOM 228 OE2 GLU A 15 30.647 44.727 30.337 1.00 0.00 O1- ATOM 0 H GLU A 15 27.136 42.332 32.929 1.00 0.00 H new ATOM 0 HA GLU A 15 28.648 42.335 30.385 1.00 0.00 H new ATOM 0 HB2 GLU A 15 29.157 43.733 32.461 1.00 0.00 H new ATOM 0 HB3 GLU A 15 29.548 42.229 33.271 1.00 0.00 H new ATOM 0 HG2 GLU A 15 31.653 42.474 32.511 1.00 0.00 H new ATOM 0 HG3 GLU A 15 31.052 42.099 30.908 1.00 0.00 H new ATOM 235 N HIS A 16 28.274 39.718 32.374 1.00 0.00 N ATOM 236 CA HIS A 16 28.345 38.250 32.400 1.00 0.00 C ATOM 237 C HIS A 16 27.561 37.628 31.230 1.00 0.00 C ATOM 238 O HIS A 16 28.058 36.727 30.555 1.00 0.00 O ATOM 239 CB HIS A 16 27.933 37.705 33.788 1.00 0.00 C ATOM 240 CG HIS A 16 26.677 36.866 33.813 1.00 0.00 C ATOM 241 ND1 HIS A 16 25.386 37.391 33.811 1.00 0.00 N ATOM 242 CD2 HIS A 16 26.598 35.502 33.748 1.00 0.00 C ATOM 243 CE1 HIS A 16 24.558 36.340 33.717 1.00 0.00 C ATOM 244 NE2 HIS A 16 25.256 35.193 33.696 1.00 0.00 N ATOM 0 H HIS A 16 27.851 40.123 33.209 1.00 0.00 H new ATOM 0 HA HIS A 16 29.381 37.945 32.250 1.00 0.00 H new ATOM 0 HB2 HIS A 16 28.755 37.108 34.183 1.00 0.00 H new ATOM 0 HB3 HIS A 16 27.798 38.549 34.465 1.00 0.00 H new ATOM 0 HD1 HIS A 16 25.124 38.375 33.869 1.00 0.00 H new ATOM 0 HD2 HIS A 16 27.423 34.806 33.739 1.00 0.00 H new ATOM 0 HE1 HIS A 16 23.481 36.407 33.665 1.00 0.00 H new ATOM 252 N ALA A 17 26.411 38.221 30.890 1.00 0.00 N ATOM 253 CA ALA A 17 25.595 37.897 29.720 1.00 0.00 C ATOM 254 C ALA A 17 26.314 38.060 28.359 1.00 0.00 C ATOM 255 O ALA A 17 25.760 37.649 27.335 1.00 0.00 O ATOM 256 CB ALA A 17 24.343 38.778 29.783 1.00 0.00 C ATOM 0 H ALA A 17 26.008 38.973 31.449 1.00 0.00 H new ATOM 0 HA ALA A 17 25.353 36.835 29.765 1.00 0.00 H new ATOM 0 HB1 ALA A 17 23.705 38.566 28.925 1.00 0.00 H new ATOM 0 HB2 ALA A 17 23.796 38.568 30.702 1.00 0.00 H new ATOM 0 HB3 ALA A 17 24.636 39.828 29.767 1.00 0.00 H new ATOM 262 N LYS A 18 27.526 38.642 28.328 1.00 0.00 N ATOM 263 CA LYS A 18 28.421 38.712 27.160 1.00 0.00 C ATOM 264 C LYS A 18 29.538 37.664 27.211 1.00 0.00 C ATOM 265 O LYS A 18 29.851 37.064 26.186 1.00 0.00 O ATOM 266 CB LYS A 18 28.984 40.144 27.032 1.00 0.00 C ATOM 267 CG LYS A 18 27.915 41.238 26.871 1.00 0.00 C ATOM 268 CD LYS A 18 26.975 40.997 25.681 1.00 0.00 C ATOM 269 CE LYS A 18 25.954 42.132 25.562 1.00 0.00 C ATOM 270 NZ LYS A 18 24.830 41.748 24.680 1.00 0.00 N1+ ATOM 0 H LYS A 18 27.925 39.095 29.150 1.00 0.00 H new ATOM 0 HA LYS A 18 27.839 38.477 26.269 1.00 0.00 H new ATOM 0 HB2 LYS A 18 29.582 40.366 27.916 1.00 0.00 H new ATOM 0 HB3 LYS A 18 29.656 40.181 26.174 1.00 0.00 H new ATOM 0 HG2 LYS A 18 27.325 41.297 27.785 1.00 0.00 H new ATOM 0 HG3 LYS A 18 28.408 42.202 26.747 1.00 0.00 H new ATOM 0 HD2 LYS A 18 27.555 40.925 24.761 1.00 0.00 H new ATOM 0 HD3 LYS A 18 26.457 40.046 25.807 1.00 0.00 H new ATOM 0 HE2 LYS A 18 25.573 42.388 26.551 1.00 0.00 H new ATOM 0 HE3 LYS A 18 26.441 43.024 25.168 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 24.153 42.535 24.617 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 25.193 41.527 23.731 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 24.352 40.911 25.071 1.00 0.00 H new ATOM 284 N PHE A 19 30.086 37.358 28.391 1.00 0.00 N ATOM 285 CA PHE A 19 31.006 36.213 28.587 1.00 0.00 C ATOM 286 C PHE A 19 30.358 34.908 28.102 1.00 0.00 C ATOM 287 O PHE A 19 30.994 34.109 27.416 1.00 0.00 O ATOM 288 CB PHE A 19 31.513 36.156 30.055 1.00 0.00 C ATOM 289 CG PHE A 19 31.128 34.963 30.940 1.00 0.00 C ATOM 290 CD1 PHE A 19 31.433 33.635 30.583 1.00 0.00 C ATOM 291 CD2 PHE A 19 30.493 35.177 32.180 1.00 0.00 C ATOM 292 CE1 PHE A 19 30.942 32.556 31.330 1.00 0.00 C ATOM 293 CE2 PHE A 19 30.054 34.101 32.969 1.00 0.00 C ATOM 294 CZ PHE A 19 30.226 32.789 32.510 1.00 0.00 C ATOM 0 H PHE A 19 29.910 37.892 29.242 1.00 0.00 H new ATOM 0 HA PHE A 19 31.894 36.354 27.971 1.00 0.00 H new ATOM 0 HB2 PHE A 19 32.602 36.204 30.027 1.00 0.00 H new ATOM 0 HB3 PHE A 19 31.166 37.060 30.556 1.00 0.00 H new ATOM 0 HD1 PHE A 19 32.055 33.446 29.720 1.00 0.00 H new ATOM 0 HD2 PHE A 19 30.341 36.187 32.530 1.00 0.00 H new ATOM 0 HE1 PHE A 19 31.116 31.544 30.995 1.00 0.00 H new ATOM 0 HE2 PHE A 19 29.586 34.284 33.925 1.00 0.00 H new ATOM 0 HZ PHE A 19 29.808 31.961 33.064 1.00 0.00 H new ATOM 304 N VAL A 20 29.063 34.767 28.383 1.00 0.00 N ATOM 305 CA VAL A 20 28.208 33.625 28.015 1.00 0.00 C ATOM 306 C VAL A 20 28.028 33.436 26.489 1.00 0.00 C ATOM 307 O VAL A 20 27.657 32.344 26.044 1.00 0.00 O ATOM 308 CB VAL A 20 26.878 33.769 28.794 1.00 0.00 C ATOM 309 CG1 VAL A 20 25.747 32.835 28.359 1.00 0.00 C ATOM 310 CG2 VAL A 20 27.117 33.496 30.289 1.00 0.00 C ATOM 0 H VAL A 20 28.550 35.480 28.900 1.00 0.00 H new ATOM 0 HA VAL A 20 28.700 32.696 28.305 1.00 0.00 H new ATOM 0 HB VAL A 20 26.559 34.789 28.581 1.00 0.00 H new ATOM 0 HG11 VAL A 20 24.865 33.022 28.971 1.00 0.00 H new ATOM 0 HG12 VAL A 20 25.507 33.017 27.311 1.00 0.00 H new ATOM 0 HG13 VAL A 20 26.062 31.799 28.484 1.00 0.00 H new ATOM 0 HG21 VAL A 20 26.178 33.599 30.832 1.00 0.00 H new ATOM 0 HG22 VAL A 20 27.502 32.484 30.417 1.00 0.00 H new ATOM 0 HG23 VAL A 20 27.841 34.211 30.678 1.00 0.00 H new ATOM 320 N GLU A 21 28.346 34.448 25.669 1.00 0.00 N ATOM 321 CA GLU A 21 28.327 34.380 24.200 1.00 0.00 C ATOM 322 C GLU A 21 29.636 33.830 23.653 1.00 0.00 C ATOM 323 O GLU A 21 29.625 32.873 22.885 1.00 0.00 O ATOM 324 CB GLU A 21 28.124 35.762 23.539 1.00 0.00 C ATOM 325 CG GLU A 21 27.041 36.656 24.139 1.00 0.00 C ATOM 326 CD GLU A 21 25.662 36.529 23.476 1.00 0.00 C ATOM 327 OE1 GLU A 21 24.908 37.533 23.478 1.00 0.00 O ATOM 328 OE2 GLU A 21 25.291 35.443 22.961 1.00 0.00 O1- ATOM 0 H GLU A 21 28.632 35.362 26.019 1.00 0.00 H new ATOM 0 HA GLU A 21 27.489 33.726 23.961 1.00 0.00 H new ATOM 0 HB2 GLU A 21 29.071 36.301 23.579 1.00 0.00 H new ATOM 0 HB3 GLU A 21 27.891 35.605 22.486 1.00 0.00 H new ATOM 0 HG2 GLU A 21 26.942 36.422 25.199 1.00 0.00 H new ATOM 0 HG3 GLU A 21 27.367 37.694 24.071 1.00 0.00 H new ATOM 335 N GLY A 22 30.774 34.395 24.073 1.00 0.00 N ATOM 336 CA GLY A 22 32.086 33.987 23.572 1.00 0.00 C ATOM 337 C GLY A 22 32.403 32.509 23.831 1.00 0.00 C ATOM 338 O GLY A 22 33.270 31.955 23.156 1.00 0.00 O ATOM 0 H GLY A 22 30.809 35.143 24.765 1.00 0.00 H new ATOM 0 HA2 GLY A 22 32.133 34.179 22.500 1.00 0.00 H new ATOM 0 HA3 GLY A 22 32.853 34.603 24.040 1.00 0.00 H new ATOM 342 N LEU A 23 31.653 31.838 24.716 1.00 0.00 N ATOM 343 CA LEU A 23 31.726 30.376 24.870 1.00 0.00 C ATOM 344 C LEU A 23 31.400 29.674 23.545 1.00 0.00 C ATOM 345 O LEU A 23 32.154 28.808 23.111 1.00 0.00 O ATOM 346 CB LEU A 23 30.790 29.866 25.996 1.00 0.00 C ATOM 347 CG LEU A 23 30.681 30.729 27.261 1.00 0.00 C ATOM 348 CD1 LEU A 23 29.848 30.067 28.357 1.00 0.00 C ATOM 349 CD2 LEU A 23 32.059 30.954 27.846 1.00 0.00 C ATOM 0 H LEU A 23 30.984 32.287 25.341 1.00 0.00 H new ATOM 0 HA LEU A 23 32.749 30.132 25.156 1.00 0.00 H new ATOM 0 HB2 LEU A 23 29.790 29.751 25.578 1.00 0.00 H new ATOM 0 HB3 LEU A 23 31.128 28.873 26.292 1.00 0.00 H new ATOM 0 HG LEU A 23 30.202 31.659 26.954 1.00 0.00 H new ATOM 0 HD11 LEU A 23 29.805 30.722 29.227 1.00 0.00 H new ATOM 0 HD12 LEU A 23 28.838 29.887 27.988 1.00 0.00 H new ATOM 0 HD13 LEU A 23 30.305 29.119 28.639 1.00 0.00 H new ATOM 0 HD21 LEU A 23 31.978 31.567 28.744 1.00 0.00 H new ATOM 0 HD22 LEU A 23 32.507 29.994 28.102 1.00 0.00 H new ATOM 0 HD23 LEU A 23 32.686 31.464 27.114 1.00 0.00 H new ATOM 361 N ALA A 24 30.336 30.127 22.880 1.00 0.00 N ATOM 362 CA ALA A 24 29.851 29.630 21.600 1.00 0.00 C ATOM 363 C ALA A 24 30.721 30.065 20.404 1.00 0.00 C ATOM 364 O ALA A 24 30.842 29.312 19.437 1.00 0.00 O ATOM 365 CB ALA A 24 28.418 30.158 21.441 1.00 0.00 C ATOM 0 H ALA A 24 29.763 30.889 23.242 1.00 0.00 H new ATOM 0 HA ALA A 24 29.891 28.541 21.600 1.00 0.00 H new ATOM 0 HB1 ALA A 24 28.006 29.813 20.493 1.00 0.00 H new ATOM 0 HB2 ALA A 24 27.801 29.789 22.261 1.00 0.00 H new ATOM 0 HB3 ALA A 24 28.428 31.248 21.457 1.00 0.00 H new ATOM 371 N LEU A 25 31.311 31.269 20.449 1.00 0.00 N ATOM 372 CA LEU A 25 32.060 31.860 19.326 1.00 0.00 C ATOM 373 C LEU A 25 33.471 31.281 19.244 1.00 0.00 C ATOM 374 O LEU A 25 33.882 30.721 18.220 1.00 0.00 O ATOM 375 CB LEU A 25 32.143 33.403 19.447 1.00 0.00 C ATOM 376 CG LEU A 25 30.826 34.106 19.782 1.00 0.00 C ATOM 377 CD1 LEU A 25 31.033 35.617 19.881 1.00 0.00 C ATOM 378 CD2 LEU A 25 29.748 33.815 18.745 1.00 0.00 C ATOM 0 H LEU A 25 31.282 31.867 21.274 1.00 0.00 H new ATOM 0 HA LEU A 25 31.516 31.610 18.415 1.00 0.00 H new ATOM 0 HB2 LEU A 25 32.874 33.651 20.216 1.00 0.00 H new ATOM 0 HB3 LEU A 25 32.521 33.805 18.507 1.00 0.00 H new ATOM 0 HG LEU A 25 30.493 33.716 20.744 1.00 0.00 H new ATOM 0 HD11 LEU A 25 30.085 36.099 20.120 1.00 0.00 H new ATOM 0 HD12 LEU A 25 31.758 35.834 20.665 1.00 0.00 H new ATOM 0 HD13 LEU A 25 31.403 35.997 18.929 1.00 0.00 H new ATOM 0 HD21 LEU A 25 28.829 34.333 19.020 1.00 0.00 H new ATOM 0 HD22 LEU A 25 30.081 34.162 17.767 1.00 0.00 H new ATOM 0 HD23 LEU A 25 29.562 32.742 18.705 1.00 0.00 H new ATOM 390 N PHE A 26 34.221 31.451 20.333 1.00 0.00 N ATOM 391 CA PHE A 26 35.634 31.069 20.420 1.00 0.00 C ATOM 392 C PHE A 26 35.859 29.627 20.881 1.00 0.00 C ATOM 393 O PHE A 26 36.972 29.116 20.744 1.00 0.00 O ATOM 394 CB PHE A 26 36.389 32.021 21.349 1.00 0.00 C ATOM 395 CG PHE A 26 36.021 33.483 21.217 1.00 0.00 C ATOM 396 CD1 PHE A 26 36.348 34.228 20.070 1.00 0.00 C ATOM 397 CD2 PHE A 26 35.345 34.101 22.279 1.00 0.00 C ATOM 398 CE1 PHE A 26 36.017 35.596 20.012 1.00 0.00 C ATOM 399 CE2 PHE A 26 34.972 35.451 22.205 1.00 0.00 C ATOM 400 CZ PHE A 26 35.319 36.199 21.074 1.00 0.00 C ATOM 0 H PHE A 26 33.860 31.864 21.193 1.00 0.00 H new ATOM 0 HA PHE A 26 36.021 31.140 19.403 1.00 0.00 H new ATOM 0 HB2 PHE A 26 36.214 31.711 22.379 1.00 0.00 H new ATOM 0 HB3 PHE A 26 37.457 31.914 21.161 1.00 0.00 H new ATOM 0 HD1 PHE A 26 36.850 33.754 19.239 1.00 0.00 H new ATOM 0 HD2 PHE A 26 35.109 33.530 23.165 1.00 0.00 H new ATOM 0 HE1 PHE A 26 36.300 36.183 19.151 1.00 0.00 H new ATOM 0 HE2 PHE A 26 34.422 35.909 23.014 1.00 0.00 H new ATOM 0 HZ PHE A 26 35.050 37.243 21.016 1.00 0.00 H new ATOM 410 N HIS A 27 34.817 28.983 21.423 1.00 0.00 N ATOM 411 CA HIS A 27 34.867 27.604 21.925 1.00 0.00 C ATOM 412 C HIS A 27 35.842 27.458 23.104 1.00 0.00 C ATOM 413 O HIS A 27 36.935 26.901 22.974 1.00 0.00 O ATOM 414 CB HIS A 27 35.078 26.611 20.769 1.00 0.00 C ATOM 415 CG HIS A 27 34.977 25.177 21.220 1.00 0.00 C ATOM 416 ND1 HIS A 27 33.834 24.590 21.768 1.00 0.00 N ATOM 417 CD2 HIS A 27 35.958 24.233 21.130 1.00 0.00 C ATOM 418 CE1 HIS A 27 34.167 23.318 22.043 1.00 0.00 C ATOM 419 NE2 HIS A 27 35.427 23.071 21.642 1.00 0.00 N ATOM 0 H HIS A 27 33.898 29.414 21.527 1.00 0.00 H new ATOM 0 HA HIS A 27 33.899 27.343 22.353 1.00 0.00 H new ATOM 0 HB2 HIS A 27 34.336 26.798 19.993 1.00 0.00 H new ATOM 0 HB3 HIS A 27 36.057 26.781 20.322 1.00 0.00 H new ATOM 0 HD2 HIS A 27 36.954 24.370 20.735 1.00 0.00 H new ATOM 0 HE1 HIS A 27 33.517 22.598 22.517 1.00 0.00 H new ATOM 0 HE2 HIS A 27 35.908 22.174 21.706 1.00 0.00 H new ATOM 427 N LYS A 28 35.398 27.973 24.264 1.00 0.00 N ATOM 428 CA LYS A 28 36.019 27.850 25.597 1.00 0.00 C ATOM 429 C LYS A 28 37.483 28.332 25.598 1.00 0.00 C ATOM 430 O LYS A 28 38.419 27.563 25.809 1.00 0.00 O ATOM 431 CB LYS A 28 35.819 26.399 26.078 1.00 0.00 C ATOM 432 CG LYS A 28 34.355 25.932 26.200 1.00 0.00 C ATOM 433 CD LYS A 28 33.614 26.518 27.411 1.00 0.00 C ATOM 434 CE LYS A 28 32.102 26.222 27.354 1.00 0.00 C ATOM 435 NZ LYS A 28 31.790 24.774 27.300 1.00 0.00 N1+ ATOM 0 H LYS A 28 34.539 28.523 24.299 1.00 0.00 H new ATOM 0 HA LYS A 28 35.534 28.512 26.314 1.00 0.00 H new ATOM 0 HB2 LYS A 28 36.338 25.732 25.389 1.00 0.00 H new ATOM 0 HB3 LYS A 28 36.299 26.288 27.050 1.00 0.00 H new ATOM 0 HG2 LYS A 28 33.819 26.206 25.291 1.00 0.00 H new ATOM 0 HG3 LYS A 28 34.335 24.844 26.266 1.00 0.00 H new ATOM 0 HD2 LYS A 28 34.031 26.103 28.328 1.00 0.00 H new ATOM 0 HD3 LYS A 28 33.772 27.596 27.448 1.00 0.00 H new ATOM 0 HE2 LYS A 28 31.620 26.658 28.229 1.00 0.00 H new ATOM 0 HE3 LYS A 28 31.676 26.711 26.478 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 30.761 24.643 27.229 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 32.251 24.350 26.470 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 32.139 24.311 28.163 1.00 0.00 H new ATOM 449 N ASP A 29 37.668 29.623 25.321 1.00 0.00 N ATOM 450 CA ASP A 29 38.962 30.238 25.029 1.00 0.00 C ATOM 451 C ASP A 29 38.947 31.678 25.572 1.00 0.00 C ATOM 452 O ASP A 29 38.568 32.641 24.899 1.00 0.00 O ATOM 453 CB ASP A 29 39.212 30.139 23.512 1.00 0.00 C ATOM 454 CG ASP A 29 40.658 30.416 23.077 1.00 0.00 C ATOM 455 OD1 ASP A 29 40.924 30.247 21.854 1.00 0.00 O ATOM 456 OD2 ASP A 29 41.531 30.756 23.901 1.00 0.00 O1- ATOM 0 H ASP A 29 36.897 30.290 25.293 1.00 0.00 H new ATOM 0 HA ASP A 29 39.791 29.728 25.518 1.00 0.00 H new ATOM 0 HB2 ASP A 29 38.932 29.141 23.176 1.00 0.00 H new ATOM 0 HB3 ASP A 29 38.553 30.843 23.003 1.00 0.00 H new ATOM 461 N TRP A 30 39.253 31.815 26.860 1.00 0.00 N ATOM 462 CA TRP A 30 39.099 33.038 27.631 1.00 0.00 C ATOM 463 C TRP A 30 40.011 34.152 27.088 1.00 0.00 C ATOM 464 O TRP A 30 39.598 35.314 27.036 1.00 0.00 O ATOM 465 CB TRP A 30 39.432 32.753 29.097 1.00 0.00 C ATOM 466 CG TRP A 30 39.108 31.395 29.634 1.00 0.00 C ATOM 467 CD1 TRP A 30 39.927 30.646 30.400 1.00 0.00 C ATOM 468 CD2 TRP A 30 37.880 30.626 29.510 1.00 0.00 C ATOM 469 NE1 TRP A 30 39.290 29.464 30.748 1.00 0.00 N ATOM 470 CE2 TRP A 30 38.026 29.394 30.208 1.00 0.00 C ATOM 471 CE3 TRP A 30 36.667 30.848 28.839 1.00 0.00 C ATOM 472 CZ2 TRP A 30 37.002 28.434 30.240 1.00 0.00 C ATOM 473 CZ3 TRP A 30 35.619 29.918 28.894 1.00 0.00 C ATOM 474 CH2 TRP A 30 35.784 28.716 29.602 1.00 0.00 C ATOM 0 H TRP A 30 39.629 31.045 27.413 1.00 0.00 H new ATOM 0 HA TRP A 30 38.067 33.380 27.547 1.00 0.00 H new ATOM 0 HB2 TRP A 30 40.500 32.923 29.237 1.00 0.00 H new ATOM 0 HB3 TRP A 30 38.909 33.489 29.708 1.00 0.00 H new ATOM 0 HD1 TRP A 30 40.927 30.924 30.697 1.00 0.00 H new ATOM 0 HE1 TRP A 30 39.706 28.738 31.331 1.00 0.00 H new ATOM 0 HE3 TRP A 30 36.538 31.755 28.268 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 37.149 27.492 30.748 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 34.685 30.126 28.392 1.00 0.00 H new ATOM 0 HH2 TRP A 30 34.971 28.007 29.656 1.00 0.00 H new ATOM 485 N LYS A 31 41.189 33.760 26.563 1.00 0.00 N ATOM 486 CA LYS A 31 42.148 34.585 25.801 1.00 0.00 C ATOM 487 C LYS A 31 41.550 35.221 24.532 1.00 0.00 C ATOM 488 O LYS A 31 42.223 36.021 23.880 1.00 0.00 O ATOM 489 CB LYS A 31 43.374 33.733 25.420 1.00 0.00 C ATOM 490 CG LYS A 31 44.194 33.097 26.561 1.00 0.00 C ATOM 491 CD LYS A 31 44.813 34.091 27.547 1.00 0.00 C ATOM 492 CE LYS A 31 45.999 33.491 28.321 1.00 0.00 C ATOM 493 NZ LYS A 31 45.635 32.299 29.127 1.00 0.00 N1+ ATOM 0 H LYS A 31 41.517 32.800 26.666 1.00 0.00 H new ATOM 0 HA LYS A 31 42.433 35.409 26.455 1.00 0.00 H new ATOM 0 HB2 LYS A 31 43.033 32.931 24.766 1.00 0.00 H new ATOM 0 HB3 LYS A 31 44.047 34.359 24.833 1.00 0.00 H new ATOM 0 HG2 LYS A 31 43.549 32.414 27.114 1.00 0.00 H new ATOM 0 HG3 LYS A 31 44.992 32.498 26.124 1.00 0.00 H new ATOM 0 HD2 LYS A 31 45.147 34.975 27.005 1.00 0.00 H new ATOM 0 HD3 LYS A 31 44.051 34.419 28.254 1.00 0.00 H new ATOM 0 HE2 LYS A 31 46.783 33.217 27.615 1.00 0.00 H new ATOM 0 HE3 LYS A 31 46.416 34.253 28.980 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 46.478 31.944 29.623 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 44.908 32.560 29.823 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 45.264 31.556 28.501 1.00 0.00 H new ATOM 507 N LYS A 32 40.283 34.934 24.193 1.00 0.00 N ATOM 508 CA LYS A 32 39.505 35.619 23.146 1.00 0.00 C ATOM 509 C LYS A 32 38.287 36.341 23.715 1.00 0.00 C ATOM 510 O LYS A 32 38.008 37.461 23.308 1.00 0.00 O ATOM 511 CB LYS A 32 39.083 34.602 22.080 1.00 0.00 C ATOM 512 CG LYS A 32 40.238 33.917 21.328 1.00 0.00 C ATOM 513 CD LYS A 32 41.061 34.886 20.468 1.00 0.00 C ATOM 514 CE LYS A 32 40.281 35.398 19.250 1.00 0.00 C ATOM 515 NZ LYS A 32 40.912 36.609 18.684 1.00 0.00 N1+ ATOM 0 H LYS A 32 39.754 34.194 24.655 1.00 0.00 H new ATOM 0 HA LYS A 32 40.140 36.382 22.695 1.00 0.00 H new ATOM 0 HB2 LYS A 32 38.475 33.833 22.556 1.00 0.00 H new ATOM 0 HB3 LYS A 32 38.447 35.106 21.353 1.00 0.00 H new ATOM 0 HG2 LYS A 32 40.896 33.434 22.050 1.00 0.00 H new ATOM 0 HG3 LYS A 32 39.832 33.131 20.691 1.00 0.00 H new ATOM 0 HD2 LYS A 32 41.373 35.734 21.078 1.00 0.00 H new ATOM 0 HD3 LYS A 32 41.969 34.386 20.130 1.00 0.00 H new ATOM 0 HE2 LYS A 32 40.236 34.619 18.489 1.00 0.00 H new ATOM 0 HE3 LYS A 32 39.254 35.621 19.539 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 40.506 36.807 17.747 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 40.739 37.418 19.314 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 41.936 36.456 18.592 1.00 0.00 H new ATOM 529 N ILE A 33 37.618 35.782 24.733 1.00 0.00 N ATOM 530 CA ILE A 33 36.408 36.368 25.347 1.00 0.00 C ATOM 531 C ILE A 33 36.606 37.810 25.797 1.00 0.00 C ATOM 532 O ILE A 33 35.723 38.642 25.595 1.00 0.00 O ATOM 533 CB ILE A 33 35.891 35.475 26.494 1.00 0.00 C ATOM 534 CG1 ILE A 33 35.428 34.129 25.913 1.00 0.00 C ATOM 535 CG2 ILE A 33 34.743 36.168 27.246 1.00 0.00 C ATOM 536 CD1 ILE A 33 34.700 33.219 26.897 1.00 0.00 C ATOM 0 H ILE A 33 37.901 34.901 25.161 1.00 0.00 H new ATOM 0 HA ILE A 33 35.644 36.404 24.571 1.00 0.00 H new ATOM 0 HB ILE A 33 36.696 35.301 27.208 1.00 0.00 H new ATOM 0 HG12 ILE A 33 34.770 34.323 25.066 1.00 0.00 H new ATOM 0 HG13 ILE A 33 36.298 33.599 25.526 1.00 0.00 H new ATOM 0 HG21 ILE A 33 34.393 35.522 28.051 1.00 0.00 H new ATOM 0 HG22 ILE A 33 35.099 37.109 27.665 1.00 0.00 H new ATOM 0 HG23 ILE A 33 33.923 36.365 26.556 1.00 0.00 H new ATOM 0 HD11 ILE A 33 34.413 32.295 26.395 1.00 0.00 H new ATOM 0 HD12 ILE A 33 35.359 32.988 27.734 1.00 0.00 H new ATOM 0 HD13 ILE A 33 33.807 33.723 27.266 1.00 0.00 H new ATOM 548 N LYS A 34 37.780 38.150 26.336 1.00 0.00 N ATOM 549 CA LYS A 34 38.093 39.524 26.758 1.00 0.00 C ATOM 550 C LYS A 34 37.877 40.571 25.660 1.00 0.00 C ATOM 551 O LYS A 34 37.449 41.683 25.951 1.00 0.00 O ATOM 552 CB LYS A 34 39.507 39.555 27.359 1.00 0.00 C ATOM 553 CG LYS A 34 40.679 39.721 26.374 1.00 0.00 C ATOM 554 CD LYS A 34 40.875 38.624 25.312 1.00 0.00 C ATOM 555 CE LYS A 34 41.813 39.113 24.196 1.00 0.00 C ATOM 556 NZ LYS A 34 43.162 39.498 24.677 1.00 0.00 N1+ ATOM 0 H LYS A 34 38.539 37.487 26.493 1.00 0.00 H new ATOM 0 HA LYS A 34 37.380 39.815 27.529 1.00 0.00 H new ATOM 0 HB2 LYS A 34 39.551 40.371 28.080 1.00 0.00 H new ATOM 0 HB3 LYS A 34 39.660 38.630 27.915 1.00 0.00 H new ATOM 0 HG2 LYS A 34 40.551 40.672 25.856 1.00 0.00 H new ATOM 0 HG3 LYS A 34 41.599 39.795 26.955 1.00 0.00 H new ATOM 0 HD2 LYS A 34 41.290 37.730 25.777 1.00 0.00 H new ATOM 0 HD3 LYS A 34 39.911 38.345 24.888 1.00 0.00 H new ATOM 0 HE2 LYS A 34 41.914 38.326 23.448 1.00 0.00 H new ATOM 0 HE3 LYS A 34 41.356 39.969 23.699 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 43.760 39.752 23.865 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 43.083 40.314 25.317 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 43.590 38.699 25.186 1.00 0.00 H new ATOM 570 N GLU A 35 38.098 40.210 24.395 1.00 0.00 N ATOM 571 CA GLU A 35 37.916 41.107 23.234 1.00 0.00 C ATOM 572 C GLU A 35 36.441 41.302 22.842 1.00 0.00 C ATOM 573 O GLU A 35 36.099 42.304 22.212 1.00 0.00 O ATOM 574 CB GLU A 35 38.824 40.669 22.063 1.00 0.00 C ATOM 575 CG GLU A 35 38.159 39.866 20.939 1.00 0.00 C ATOM 576 CD GLU A 35 39.196 39.417 19.899 1.00 0.00 C ATOM 577 OE1 GLU A 35 40.200 38.762 20.249 1.00 0.00 O ATOM 578 OE2 GLU A 35 38.998 39.722 18.687 1.00 0.00 O1- ATOM 0 H GLU A 35 38.413 39.275 24.136 1.00 0.00 H new ATOM 0 HA GLU A 35 38.240 42.104 23.531 1.00 0.00 H new ATOM 0 HB2 GLU A 35 39.269 41.562 21.625 1.00 0.00 H new ATOM 0 HB3 GLU A 35 39.640 40.073 22.470 1.00 0.00 H new ATOM 0 HG2 GLU A 35 37.657 38.994 21.358 1.00 0.00 H new ATOM 0 HG3 GLU A 35 37.393 40.474 20.456 1.00 0.00 H new ATOM 585 N TYR A 36 35.551 40.394 23.258 1.00 0.00 N ATOM 586 CA TYR A 36 34.108 40.511 23.031 1.00 0.00 C ATOM 587 C TYR A 36 33.468 41.486 24.022 1.00 0.00 C ATOM 588 O TYR A 36 32.636 42.314 23.654 1.00 0.00 O ATOM 589 CB TYR A 36 33.480 39.117 23.129 1.00 0.00 C ATOM 590 CG TYR A 36 32.001 39.110 22.841 1.00 0.00 C ATOM 591 CD1 TYR A 36 31.548 39.254 21.516 1.00 0.00 C ATOM 592 CD2 TYR A 36 31.080 38.984 23.897 1.00 0.00 C ATOM 593 CE1 TYR A 36 30.168 39.289 21.244 1.00 0.00 C ATOM 594 CE2 TYR A 36 29.704 39.005 23.623 1.00 0.00 C ATOM 595 CZ TYR A 36 29.241 39.166 22.299 1.00 0.00 C ATOM 596 OH TYR A 36 27.910 39.207 22.041 1.00 0.00 O ATOM 0 H TYR A 36 35.816 39.550 23.766 1.00 0.00 H new ATOM 0 HA TYR A 36 33.928 40.916 22.035 1.00 0.00 H new ATOM 0 HB2 TYR A 36 33.983 38.449 22.429 1.00 0.00 H new ATOM 0 HB3 TYR A 36 33.651 38.718 24.129 1.00 0.00 H new ATOM 0 HD1 TYR A 36 32.260 39.338 20.708 1.00 0.00 H new ATOM 0 HD2 TYR A 36 31.430 38.872 24.913 1.00 0.00 H new ATOM 0 HE1 TYR A 36 29.820 39.410 20.229 1.00 0.00 H new ATOM 0 HE2 TYR A 36 28.995 38.897 24.430 1.00 0.00 H new ATOM 0 HH TYR A 36 27.740 38.854 21.143 1.00 0.00 H new ATOM 606 N ILE A 37 33.891 41.404 25.282 1.00 0.00 N ATOM 607 CA ILE A 37 33.458 42.311 26.357 1.00 0.00 C ATOM 608 C ILE A 37 34.059 43.735 26.246 1.00 0.00 C ATOM 609 O ILE A 37 33.340 44.708 26.497 1.00 0.00 O ATOM 610 CB ILE A 37 33.722 41.652 27.735 1.00 0.00 C ATOM 611 CG1 ILE A 37 32.734 40.484 27.981 1.00 0.00 C ATOM 612 CG2 ILE A 37 33.578 42.634 28.902 1.00 0.00 C ATOM 613 CD1 ILE A 37 33.322 39.138 27.593 1.00 0.00 C ATOM 0 H ILE A 37 34.555 40.696 25.595 1.00 0.00 H new ATOM 0 HA ILE A 37 32.385 42.465 26.248 1.00 0.00 H new ATOM 0 HB ILE A 37 34.751 41.296 27.699 1.00 0.00 H new ATOM 0 HG12 ILE A 37 32.453 40.465 29.034 1.00 0.00 H new ATOM 0 HG13 ILE A 37 31.821 40.657 27.411 1.00 0.00 H new ATOM 0 HG21 ILE A 37 33.774 42.115 29.840 1.00 0.00 H new ATOM 0 HG22 ILE A 37 34.292 43.449 28.782 1.00 0.00 H new ATOM 0 HG23 ILE A 37 32.565 43.037 28.915 1.00 0.00 H new ATOM 0 HD11 ILE A 37 32.591 38.353 27.784 1.00 0.00 H new ATOM 0 HD12 ILE A 37 33.578 39.145 26.534 1.00 0.00 H new ATOM 0 HD13 ILE A 37 34.219 38.950 28.182 1.00 0.00 H new ATOM 625 N GLY A 38 35.344 43.890 25.890 1.00 0.00 N ATOM 626 CA GLY A 38 35.957 45.230 25.778 1.00 0.00 C ATOM 627 C GLY A 38 37.480 45.328 25.561 1.00 0.00 C ATOM 628 O GLY A 38 38.060 46.385 25.795 1.00 0.00 O ATOM 0 H GLY A 38 35.975 43.117 25.677 1.00 0.00 H new ATOM 0 HA2 GLY A 38 35.471 45.749 24.952 1.00 0.00 H new ATOM 0 HA3 GLY A 38 35.716 45.782 26.687 1.00 0.00 H new ATOM 682 N VAL A 42 41.905 38.848 31.236 1.00 0.00 N ATOM 683 CA VAL A 42 41.241 37.518 31.280 1.00 0.00 C ATOM 684 C VAL A 42 40.967 37.032 32.715 1.00 0.00 C ATOM 685 O VAL A 42 40.085 36.199 32.911 1.00 0.00 O ATOM 686 CB VAL A 42 42.038 36.480 30.443 1.00 0.00 C ATOM 687 CG1 VAL A 42 41.530 35.047 30.553 1.00 0.00 C ATOM 688 CG2 VAL A 42 42.015 36.885 28.968 1.00 0.00 C ATOM 0 HA VAL A 42 40.258 37.631 30.823 1.00 0.00 H new ATOM 0 HB VAL A 42 43.046 36.488 30.857 1.00 0.00 H new ATOM 0 HG11 VAL A 42 42.147 34.394 29.936 1.00 0.00 H new ATOM 0 HG12 VAL A 42 41.583 34.721 31.592 1.00 0.00 H new ATOM 0 HG13 VAL A 42 40.496 35.000 30.210 1.00 0.00 H new ATOM 0 HG21 VAL A 42 42.574 36.156 28.382 1.00 0.00 H new ATOM 0 HG22 VAL A 42 40.984 36.919 28.616 1.00 0.00 H new ATOM 0 HG23 VAL A 42 42.470 37.869 28.854 1.00 0.00 H new ATOM 698 N VAL A 43 41.648 37.581 33.727 1.00 0.00 N ATOM 699 CA VAL A 43 41.590 37.145 35.146 1.00 0.00 C ATOM 700 C VAL A 43 40.158 36.966 35.680 1.00 0.00 C ATOM 701 O VAL A 43 39.829 35.947 36.288 1.00 0.00 O ATOM 702 CB VAL A 43 42.362 38.148 36.039 1.00 0.00 C ATOM 703 CG1 VAL A 43 42.304 37.800 37.533 1.00 0.00 C ATOM 704 CG2 VAL A 43 43.842 38.232 35.651 1.00 0.00 C ATOM 0 H VAL A 43 42.280 38.369 33.586 1.00 0.00 H new ATOM 0 HA VAL A 43 42.059 36.162 35.184 1.00 0.00 H new ATOM 0 HB VAL A 43 41.862 39.102 35.872 1.00 0.00 H new ATOM 0 HG11 VAL A 43 42.865 38.542 38.101 1.00 0.00 H new ATOM 0 HG12 VAL A 43 41.266 37.796 37.866 1.00 0.00 H new ATOM 0 HG13 VAL A 43 42.740 36.814 37.694 1.00 0.00 H new ATOM 0 HG21 VAL A 43 44.348 38.946 36.301 1.00 0.00 H new ATOM 0 HG22 VAL A 43 44.303 37.251 35.761 1.00 0.00 H new ATOM 0 HG23 VAL A 43 43.929 38.559 34.615 1.00 0.00 H new ATOM 714 N GLN A 44 39.290 37.941 35.428 1.00 0.00 N ATOM 715 CA GLN A 44 37.857 37.940 35.777 1.00 0.00 C ATOM 716 C GLN A 44 37.058 36.880 34.999 1.00 0.00 C ATOM 717 O GLN A 44 36.163 36.253 35.562 1.00 0.00 O ATOM 718 CB GLN A 44 37.194 39.333 35.614 1.00 0.00 C ATOM 719 CG GLN A 44 38.090 40.527 35.243 1.00 0.00 C ATOM 720 CD GLN A 44 38.854 40.318 33.940 1.00 0.00 C ATOM 721 OE1 GLN A 44 40.064 40.466 33.882 1.00 0.00 O ATOM 722 NE2 GLN A 44 38.260 39.729 32.931 1.00 0.00 N ATOM 0 H GLN A 44 39.572 38.798 34.952 1.00 0.00 H new ATOM 0 HA GLN A 44 37.826 37.678 36.835 1.00 0.00 H new ATOM 0 HB2 GLN A 44 36.422 39.246 34.850 1.00 0.00 H new ATOM 0 HB3 GLN A 44 36.690 39.573 36.550 1.00 0.00 H new ATOM 0 HG2 GLN A 44 37.475 41.423 35.157 1.00 0.00 H new ATOM 0 HG3 GLN A 44 38.801 40.705 36.050 1.00 0.00 H new ATOM 0 HE21 GLN A 44 37.250 39.588 32.945 1.00 0.00 H new ATOM 0 HE22 GLN A 44 38.808 39.411 32.132 1.00 0.00 H new ATOM 731 N ILE A 45 37.361 36.662 33.715 1.00 0.00 N ATOM 732 CA ILE A 45 36.710 35.634 32.887 1.00 0.00 C ATOM 733 C ILE A 45 37.110 34.235 33.349 1.00 0.00 C ATOM 734 O ILE A 45 36.279 33.335 33.334 1.00 0.00 O ATOM 735 CB ILE A 45 37.018 35.845 31.384 1.00 0.00 C ATOM 736 CG1 ILE A 45 36.444 37.189 30.884 1.00 0.00 C ATOM 737 CG2 ILE A 45 36.448 34.714 30.503 1.00 0.00 C ATOM 738 CD1 ILE A 45 37.216 37.766 29.699 1.00 0.00 C ATOM 0 H ILE A 45 38.071 37.197 33.214 1.00 0.00 H new ATOM 0 HA ILE A 45 35.632 35.732 33.013 1.00 0.00 H new ATOM 0 HB ILE A 45 38.104 35.844 31.296 1.00 0.00 H new ATOM 0 HG12 ILE A 45 35.402 37.048 30.597 1.00 0.00 H new ATOM 0 HG13 ILE A 45 36.455 37.909 31.702 1.00 0.00 H new ATOM 0 HG21 ILE A 45 36.691 34.909 29.458 1.00 0.00 H new ATOM 0 HG22 ILE A 45 36.884 33.762 30.806 1.00 0.00 H new ATOM 0 HG23 ILE A 45 35.365 34.671 30.622 1.00 0.00 H new ATOM 0 HD11 ILE A 45 36.764 38.710 29.395 1.00 0.00 H new ATOM 0 HD12 ILE A 45 38.253 37.937 29.989 1.00 0.00 H new ATOM 0 HD13 ILE A 45 37.183 37.063 28.867 1.00 0.00 H new ATOM 750 N ARG A 46 38.346 34.047 33.813 1.00 0.00 N ATOM 751 CA ARG A 46 38.870 32.731 34.216 1.00 0.00 C ATOM 752 C ARG A 46 38.067 32.092 35.348 1.00 0.00 C ATOM 753 O ARG A 46 37.766 30.898 35.306 1.00 0.00 O ATOM 754 CB ARG A 46 40.329 32.939 34.644 1.00 0.00 C ATOM 755 CG ARG A 46 41.134 31.673 34.957 1.00 0.00 C ATOM 756 CD ARG A 46 41.342 30.740 33.757 1.00 0.00 C ATOM 757 NE ARG A 46 42.585 29.956 33.896 1.00 0.00 N ATOM 758 CZ ARG A 46 42.787 28.826 34.546 1.00 0.00 C ATOM 759 NH1 ARG A 46 41.853 28.137 35.122 1.00 0.00 N1+ ATOM 760 NH2 ARG A 46 43.983 28.343 34.656 1.00 0.00 N ATOM 0 H ARG A 46 39.020 34.805 33.922 1.00 0.00 H new ATOM 0 HA ARG A 46 38.792 32.042 33.375 1.00 0.00 H new ATOM 0 HB2 ARG A 46 40.843 33.484 33.852 1.00 0.00 H new ATOM 0 HB3 ARG A 46 40.338 33.577 35.528 1.00 0.00 H new ATOM 0 HG2 ARG A 46 42.109 31.965 35.348 1.00 0.00 H new ATOM 0 HG3 ARG A 46 40.626 31.120 35.747 1.00 0.00 H new ATOM 0 HD2 ARG A 46 40.491 30.064 33.667 1.00 0.00 H new ATOM 0 HD3 ARG A 46 41.381 31.327 32.840 1.00 0.00 H new ATOM 0 HE ARG A 46 43.402 30.342 33.423 1.00 0.00 H new ATOM 0 HH11 ARG A 46 40.886 28.461 35.090 1.00 0.00 H new ATOM 0 HH12 ARG A 46 42.084 27.270 35.608 1.00 0.00 H new ATOM 0 HH21 ARG A 46 44.773 28.836 34.239 1.00 0.00 H new ATOM 0 HH22 ARG A 46 44.136 27.469 35.159 1.00 0.00 H new ATOM 774 N SER A 47 37.711 32.906 36.334 1.00 0.00 N ATOM 775 CA SER A 47 36.849 32.522 37.458 1.00 0.00 C ATOM 776 C SER A 47 35.355 32.536 37.107 1.00 0.00 C ATOM 777 O SER A 47 34.662 31.569 37.418 1.00 0.00 O ATOM 778 CB SER A 47 37.134 33.420 38.659 1.00 0.00 C ATOM 779 OG SER A 47 37.034 34.785 38.305 1.00 0.00 O ATOM 0 H SER A 47 38.019 33.877 36.380 1.00 0.00 H new ATOM 0 HA SER A 47 37.089 31.489 37.708 1.00 0.00 H new ATOM 0 HB2 SER A 47 36.430 33.196 39.461 1.00 0.00 H new ATOM 0 HB3 SER A 47 38.132 33.213 39.044 1.00 0.00 H new ATOM 0 HG SER A 47 37.219 35.341 39.090 1.00 0.00 H new ATOM 785 N HIS A 48 34.832 33.552 36.400 1.00 0.00 N ATOM 786 CA HIS A 48 33.392 33.580 36.069 1.00 0.00 C ATOM 787 C HIS A 48 33.003 32.526 35.034 1.00 0.00 C ATOM 788 O HIS A 48 31.889 32.014 35.085 1.00 0.00 O ATOM 789 CB HIS A 48 32.913 34.971 35.647 1.00 0.00 C ATOM 790 CG HIS A 48 31.876 35.544 36.596 1.00 0.00 C ATOM 791 ND1 HIS A 48 30.480 35.492 36.444 1.00 0.00 N ATOM 792 CD2 HIS A 48 32.161 36.151 37.786 1.00 0.00 C ATOM 793 CE1 HIS A 48 29.978 36.131 37.517 1.00 0.00 C ATOM 794 NE2 HIS A 48 30.960 36.519 38.345 1.00 0.00 N ATOM 0 H HIS A 48 35.367 34.348 36.053 1.00 0.00 H new ATOM 0 HA HIS A 48 32.876 33.326 36.995 1.00 0.00 H new ATOM 0 HB2 HIS A 48 33.767 35.646 35.598 1.00 0.00 H new ATOM 0 HB3 HIS A 48 32.491 34.917 34.643 1.00 0.00 H new ATOM 0 HD2 HIS A 48 33.142 36.311 38.207 1.00 0.00 H new ATOM 0 HE1 HIS A 48 28.926 36.308 37.688 1.00 0.00 H new ATOM 0 HE2 HIS A 48 30.837 37.003 39.234 1.00 0.00 H new ATOM 802 N ALA A 49 33.907 32.120 34.138 1.00 0.00 N ATOM 803 CA ALA A 49 33.626 31.045 33.198 1.00 0.00 C ATOM 804 C ALA A 49 33.285 29.751 33.957 1.00 0.00 C ATOM 805 O ALA A 49 32.235 29.163 33.748 1.00 0.00 O ATOM 806 CB ALA A 49 34.811 30.852 32.250 1.00 0.00 C ATOM 0 H ALA A 49 34.839 32.524 34.048 1.00 0.00 H new ATOM 0 HA ALA A 49 32.759 31.311 32.594 1.00 0.00 H new ATOM 0 HB1 ALA A 49 34.590 30.045 31.551 1.00 0.00 H new ATOM 0 HB2 ALA A 49 34.988 31.774 31.696 1.00 0.00 H new ATOM 0 HB3 ALA A 49 35.701 30.599 32.827 1.00 0.00 H new ATOM 812 N GLN A 50 34.089 29.348 34.936 1.00 0.00 N ATOM 813 CA GLN A 50 33.807 28.188 35.803 1.00 0.00 C ATOM 814 C GLN A 50 32.417 28.209 36.490 1.00 0.00 C ATOM 815 O GLN A 50 31.902 27.153 36.877 1.00 0.00 O ATOM 816 CB GLN A 50 34.994 28.007 36.767 1.00 0.00 C ATOM 817 CG GLN A 50 34.759 28.341 38.255 1.00 0.00 C ATOM 818 CD GLN A 50 36.072 28.437 39.036 1.00 0.00 C ATOM 819 OE1 GLN A 50 36.589 29.509 39.323 1.00 0.00 O ATOM 820 NE2 GLN A 50 36.664 27.327 39.411 1.00 0.00 N ATOM 0 H GLN A 50 34.967 29.817 35.160 1.00 0.00 H new ATOM 0 HA GLN A 50 33.722 27.300 35.176 1.00 0.00 H new ATOM 0 HB2 GLN A 50 35.325 26.970 36.703 1.00 0.00 H new ATOM 0 HB3 GLN A 50 35.816 28.627 36.409 1.00 0.00 H new ATOM 0 HG2 GLN A 50 34.221 29.285 38.334 1.00 0.00 H new ATOM 0 HG3 GLN A 50 34.126 27.575 38.703 1.00 0.00 H new ATOM 0 HE21 GLN A 50 36.248 26.424 39.181 1.00 0.00 H new ATOM 0 HE22 GLN A 50 37.540 27.367 39.932 1.00 0.00 H new ATOM 829 N LYS A 51 31.775 29.385 36.597 1.00 0.00 N ATOM 830 CA LYS A 51 30.369 29.540 37.016 1.00 0.00 C ATOM 831 C LYS A 51 29.356 29.116 35.947 1.00 0.00 C ATOM 832 O LYS A 51 28.338 28.534 36.318 1.00 0.00 O ATOM 833 CB LYS A 51 30.064 30.981 37.462 1.00 0.00 C ATOM 834 CG LYS A 51 31.039 31.582 38.481 1.00 0.00 C ATOM 835 CD LYS A 51 31.060 30.782 39.787 1.00 0.00 C ATOM 836 CE LYS A 51 31.656 31.654 40.884 1.00 0.00 C ATOM 837 NZ LYS A 51 31.603 30.987 42.206 1.00 0.00 N1+ ATOM 0 H LYS A 51 32.228 30.275 36.390 1.00 0.00 H new ATOM 0 HA LYS A 51 30.254 28.862 37.862 1.00 0.00 H new ATOM 0 HB2 LYS A 51 30.051 31.620 36.579 1.00 0.00 H new ATOM 0 HB3 LYS A 51 29.061 31.005 37.888 1.00 0.00 H new ATOM 0 HG2 LYS A 51 32.042 31.607 38.054 1.00 0.00 H new ATOM 0 HG3 LYS A 51 30.756 32.613 38.691 1.00 0.00 H new ATOM 0 HD2 LYS A 51 30.050 30.473 40.057 1.00 0.00 H new ATOM 0 HD3 LYS A 51 31.650 29.873 39.664 1.00 0.00 H new ATOM 0 HE2 LYS A 51 32.691 31.891 40.638 1.00 0.00 H new ATOM 0 HE3 LYS A 51 31.115 32.599 40.932 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 32.018 31.612 42.927 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 30.613 30.783 42.453 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 32.141 30.098 42.168 1.00 0.00 H new ATOM 851 N TYR A 52 29.610 29.313 34.640 1.00 0.00 N ATOM 852 CA TYR A 52 28.734 28.748 33.593 1.00 0.00 C ATOM 853 C TYR A 52 28.577 27.226 33.783 1.00 0.00 C ATOM 854 O TYR A 52 27.473 26.688 33.679 1.00 0.00 O ATOM 855 CB TYR A 52 29.215 29.108 32.159 1.00 0.00 C ATOM 856 CG TYR A 52 30.044 28.061 31.414 1.00 0.00 C ATOM 857 CD1 TYR A 52 31.428 28.247 31.236 1.00 0.00 C ATOM 858 CD2 TYR A 52 29.458 26.854 30.975 1.00 0.00 C ATOM 859 CE1 TYR A 52 32.250 27.176 30.856 1.00 0.00 C ATOM 860 CE2 TYR A 52 30.274 25.778 30.572 1.00 0.00 C ATOM 861 CZ TYR A 52 31.678 25.917 30.584 1.00 0.00 C ATOM 862 OH TYR A 52 32.474 24.852 30.323 1.00 0.00 O ATOM 0 H TYR A 52 30.401 29.850 34.286 1.00 0.00 H new ATOM 0 HA TYR A 52 27.751 29.206 33.704 1.00 0.00 H new ATOM 0 HB2 TYR A 52 28.336 29.334 31.555 1.00 0.00 H new ATOM 0 HB3 TYR A 52 29.804 30.023 32.221 1.00 0.00 H new ATOM 0 HD1 TYR A 52 31.861 29.224 31.394 1.00 0.00 H new ATOM 0 HD2 TYR A 52 28.383 26.755 30.948 1.00 0.00 H new ATOM 0 HE1 TYR A 52 33.318 27.316 30.772 1.00 0.00 H new ATOM 0 HE2 TYR A 52 29.825 24.848 30.254 1.00 0.00 H new ATOM 0 HH TYR A 52 31.919 24.061 30.158 1.00 0.00 H new ATOM 872 N PHE A 53 29.678 26.530 34.100 1.00 0.00 N ATOM 873 CA PHE A 53 29.716 25.068 34.183 1.00 0.00 C ATOM 874 C PHE A 53 28.926 24.514 35.371 1.00 0.00 C ATOM 875 O PHE A 53 28.176 23.548 35.208 1.00 0.00 O ATOM 876 CB PHE A 53 31.176 24.602 34.236 1.00 0.00 C ATOM 877 CG PHE A 53 31.329 23.090 34.215 1.00 0.00 C ATOM 878 CD1 PHE A 53 31.529 22.418 32.995 1.00 0.00 C ATOM 879 CD2 PHE A 53 31.247 22.347 35.410 1.00 0.00 C ATOM 880 CE1 PHE A 53 31.657 21.017 32.970 1.00 0.00 C ATOM 881 CE2 PHE A 53 31.354 20.945 35.379 1.00 0.00 C ATOM 882 CZ PHE A 53 31.569 20.279 34.161 1.00 0.00 C ATOM 0 H PHE A 53 30.573 26.972 34.307 1.00 0.00 H new ATOM 0 HA PHE A 53 29.230 24.675 33.290 1.00 0.00 H new ATOM 0 HB2 PHE A 53 31.716 25.026 33.389 1.00 0.00 H new ATOM 0 HB3 PHE A 53 31.642 24.994 35.140 1.00 0.00 H new ATOM 0 HD1 PHE A 53 31.584 22.980 32.074 1.00 0.00 H new ATOM 0 HD2 PHE A 53 31.102 22.856 36.352 1.00 0.00 H new ATOM 0 HE1 PHE A 53 31.823 20.508 32.032 1.00 0.00 H new ATOM 0 HE2 PHE A 53 31.271 20.379 36.295 1.00 0.00 H new ATOM 0 HZ PHE A 53 31.666 19.204 34.141 1.00 0.00 H new