USER MOD reduce.3.24.130724 H: found=0, std=0, add=330, rem=0, adj=6 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= 0.397 USER MOD Single : A 16 HIS : no HD1:sc= -0.0337 X(o=-0.034,f=-0.37) 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0234) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD Single : A 44 GLN :FLIP amide:sc= -1.6! C(o=-2.3!,f=-1.6!) USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 48 HIS : no HD1:sc= 0 X(o=0,f=-0.16) USER MOD Single : A 50 GLN : amide:sc= -0.0573 K(o=-0.057,f=-0.91) 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 29.312 42.853 36.133 1.00 0.00 N ATOM 185 CA THR A 12 27.937 42.959 36.662 1.00 0.00 C ATOM 186 C THR A 12 27.171 41.638 36.493 1.00 0.00 C ATOM 187 O THR A 12 27.489 40.832 35.614 1.00 0.00 O ATOM 188 CB THR A 12 27.148 44.133 36.047 1.00 0.00 C ATOM 189 OG1 THR A 12 26.511 43.730 34.860 1.00 0.00 O ATOM 190 CG2 THR A 12 28.014 45.350 35.726 1.00 0.00 C ATOM 0 HA THR A 12 28.034 43.168 37.727 1.00 0.00 H new ATOM 0 HB THR A 12 26.423 44.424 36.807 1.00 0.00 H new ATOM 0 HG1 THR A 12 26.014 44.486 34.483 1.00 0.00 H new ATOM 0 HG21 THR A 12 27.392 46.136 35.297 1.00 0.00 H new ATOM 0 HG22 THR A 12 28.481 45.716 36.640 1.00 0.00 H new ATOM 0 HG23 THR A 12 28.787 45.068 35.011 1.00 0.00 H new ATOM 198 N ASP A 13 26.123 41.429 37.297 1.00 0.00 N ATOM 199 CA ASP A 13 25.266 40.230 37.266 1.00 0.00 C ATOM 200 C ASP A 13 24.420 40.072 35.981 1.00 0.00 C ATOM 201 O ASP A 13 23.683 39.090 35.856 1.00 0.00 O ATOM 202 CB ASP A 13 24.367 40.165 38.521 1.00 0.00 C ATOM 203 CG ASP A 13 25.094 39.878 39.837 1.00 0.00 C ATOM 204 OD1 ASP A 13 26.308 39.600 39.850 1.00 0.00 O ATOM 205 OD2 ASP A 13 24.427 39.919 40.903 1.00 0.00 O1- ATOM 0 H ASP A 13 25.837 42.104 38.007 1.00 0.00 H new ATOM 0 HA ASP A 13 25.956 39.386 37.263 1.00 0.00 H new ATOM 0 HB2 ASP A 13 23.838 41.113 38.617 1.00 0.00 H new ATOM 0 HB3 ASP A 13 23.613 39.393 38.367 1.00 0.00 H new ATOM 210 N ALA A 14 24.537 40.994 35.019 1.00 0.00 N ATOM 211 CA ALA A 14 23.981 40.875 33.667 1.00 0.00 C ATOM 212 C ALA A 14 25.034 41.069 32.557 1.00 0.00 C ATOM 213 O ALA A 14 24.808 40.653 31.426 1.00 0.00 O ATOM 214 CB ALA A 14 22.816 41.860 33.528 1.00 0.00 C ATOM 0 H ALA A 14 25.037 41.871 35.165 1.00 0.00 H new ATOM 0 HA ALA A 14 23.619 39.855 33.533 1.00 0.00 H new ATOM 0 HB1 ALA A 14 22.392 41.783 32.527 1.00 0.00 H new ATOM 0 HB2 ALA A 14 22.049 41.623 34.266 1.00 0.00 H new ATOM 0 HB3 ALA A 14 23.177 42.875 33.692 1.00 0.00 H new ATOM 220 N GLU A 15 26.210 41.629 32.849 1.00 0.00 N ATOM 221 CA GLU A 15 27.314 41.775 31.891 1.00 0.00 C ATOM 222 C GLU A 15 27.977 40.414 31.646 1.00 0.00 C ATOM 223 O GLU A 15 28.470 40.128 30.552 1.00 0.00 O ATOM 224 CB GLU A 15 28.314 42.813 32.432 1.00 0.00 C ATOM 225 CG GLU A 15 29.539 42.971 31.532 1.00 0.00 C ATOM 226 CD GLU A 15 30.463 44.091 31.995 1.00 0.00 C ATOM 227 OE1 GLU A 15 30.682 45.061 31.221 1.00 0.00 O ATOM 228 OE2 GLU A 15 30.992 44.039 33.121 1.00 0.00 O1- ATOM 0 H GLU A 15 26.428 42.001 33.773 1.00 0.00 H new ATOM 0 HA GLU A 15 26.938 42.130 30.931 1.00 0.00 H new ATOM 0 HB2 GLU A 15 27.814 43.776 32.532 1.00 0.00 H new ATOM 0 HB3 GLU A 15 28.636 42.516 33.430 1.00 0.00 H new ATOM 0 HG2 GLU A 15 30.093 42.033 31.510 1.00 0.00 H new ATOM 0 HG3 GLU A 15 29.213 43.172 30.512 1.00 0.00 H new ATOM 235 N HIS A 16 27.898 39.525 32.642 1.00 0.00 N ATOM 236 CA HIS A 16 28.320 38.132 32.537 1.00 0.00 C ATOM 237 C HIS A 16 27.661 37.430 31.333 1.00 0.00 C ATOM 238 O HIS A 16 28.294 36.625 30.654 1.00 0.00 O ATOM 239 CB HIS A 16 28.007 37.420 33.868 1.00 0.00 C ATOM 240 CG HIS A 16 26.737 36.605 33.842 1.00 0.00 C ATOM 241 ND1 HIS A 16 25.450 37.146 33.838 1.00 0.00 N ATOM 242 CD2 HIS A 16 26.650 35.254 33.663 1.00 0.00 C ATOM 243 CE1 HIS A 16 24.615 36.110 33.638 1.00 0.00 C ATOM 244 NE2 HIS A 16 25.310 34.965 33.550 1.00 0.00 N ATOM 0 H HIS A 16 27.530 39.764 33.563 1.00 0.00 H new ATOM 0 HA HIS A 16 29.394 38.088 32.357 1.00 0.00 H new ATOM 0 HB2 HIS A 16 28.841 36.767 34.124 1.00 0.00 H new ATOM 0 HB3 HIS A 16 27.932 38.166 34.659 1.00 0.00 H new ATOM 0 HD2 HIS A 16 27.470 34.552 33.619 1.00 0.00 H new ATOM 0 HE1 HIS A 16 23.541 36.188 33.560 1.00 0.00 H new ATOM 0 HE2 HIS A 16 24.911 34.035 33.421 1.00 0.00 H new ATOM 252 N ALA A 17 26.424 37.811 31.001 1.00 0.00 N ATOM 253 CA ALA A 17 25.655 37.283 29.880 1.00 0.00 C ATOM 254 C ALA A 17 26.302 37.546 28.504 1.00 0.00 C ATOM 255 O ALA A 17 25.887 36.929 27.523 1.00 0.00 O ATOM 256 CB ALA A 17 24.240 37.866 29.966 1.00 0.00 C ATOM 0 H ALA A 17 25.916 38.522 31.527 1.00 0.00 H new ATOM 0 HA ALA A 17 25.627 36.196 29.960 1.00 0.00 H new ATOM 0 HB1 ALA A 17 23.640 37.488 29.138 1.00 0.00 H new ATOM 0 HB2 ALA A 17 23.782 37.572 30.910 1.00 0.00 H new ATOM 0 HB3 ALA A 17 24.291 38.953 29.911 1.00 0.00 H new ATOM 262 N LYS A 18 27.323 38.421 28.424 1.00 0.00 N ATOM 263 CA LYS A 18 28.192 38.631 27.254 1.00 0.00 C ATOM 264 C LYS A 18 29.367 37.644 27.228 1.00 0.00 C ATOM 265 O LYS A 18 29.688 37.088 26.184 1.00 0.00 O ATOM 266 CB LYS A 18 28.677 40.098 27.228 1.00 0.00 C ATOM 267 CG LYS A 18 27.531 41.130 27.209 1.00 0.00 C ATOM 268 CD LYS A 18 26.700 41.052 25.924 1.00 0.00 C ATOM 269 CE LYS A 18 25.589 42.114 25.849 1.00 0.00 C ATOM 270 NZ LYS A 18 24.306 41.631 26.417 1.00 0.00 N1+ ATOM 0 H LYS A 18 27.574 39.025 29.207 1.00 0.00 H new ATOM 0 HA LYS A 18 27.612 38.437 26.352 1.00 0.00 H new ATOM 0 HB2 LYS A 18 29.303 40.280 28.101 1.00 0.00 H new ATOM 0 HB3 LYS A 18 29.304 40.248 26.349 1.00 0.00 H new ATOM 0 HG2 LYS A 18 26.882 40.965 28.069 1.00 0.00 H new ATOM 0 HG3 LYS A 18 27.946 42.133 27.310 1.00 0.00 H new ATOM 0 HD2 LYS A 18 27.361 41.167 25.065 1.00 0.00 H new ATOM 0 HD3 LYS A 18 26.251 40.061 25.850 1.00 0.00 H new ATOM 0 HE2 LYS A 18 25.907 43.008 26.386 1.00 0.00 H new ATOM 0 HE3 LYS A 18 25.437 42.404 24.809 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 23.590 42.381 26.344 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 23.986 40.794 25.889 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 24.442 41.379 27.417 1.00 0.00 H new ATOM 284 N PHE A 19 29.962 37.340 28.380 1.00 0.00 N ATOM 285 CA PHE A 19 30.951 36.246 28.529 1.00 0.00 C ATOM 286 C PHE A 19 30.365 34.917 28.042 1.00 0.00 C ATOM 287 O PHE A 19 31.029 34.166 27.326 1.00 0.00 O ATOM 288 CB PHE A 19 31.508 36.196 29.981 1.00 0.00 C ATOM 289 CG PHE A 19 31.155 35.008 30.888 1.00 0.00 C ATOM 290 CD1 PHE A 19 30.576 35.236 32.152 1.00 0.00 C ATOM 291 CD2 PHE A 19 31.424 33.676 30.518 1.00 0.00 C ATOM 292 CE1 PHE A 19 30.151 34.165 32.957 1.00 0.00 C ATOM 293 CE2 PHE A 19 30.962 32.606 31.294 1.00 0.00 C ATOM 294 CZ PHE A 19 30.299 32.849 32.502 1.00 0.00 C ATOM 0 H PHE A 19 29.778 37.842 29.248 1.00 0.00 H new ATOM 0 HA PHE A 19 31.810 36.447 27.889 1.00 0.00 H new ATOM 0 HB2 PHE A 19 32.595 36.245 29.915 1.00 0.00 H new ATOM 0 HB3 PHE A 19 31.179 37.103 30.488 1.00 0.00 H new ATOM 0 HD1 PHE A 19 30.457 36.249 32.508 1.00 0.00 H new ATOM 0 HD2 PHE A 19 31.995 33.477 29.623 1.00 0.00 H new ATOM 0 HE1 PHE A 19 29.711 34.357 33.925 1.00 0.00 H new ATOM 0 HE2 PHE A 19 31.118 31.591 30.959 1.00 0.00 H new ATOM 0 HZ PHE A 19 29.904 32.027 33.080 1.00 0.00 H new ATOM 304 N VAL A 20 29.090 34.694 28.358 1.00 0.00 N ATOM 305 CA VAL A 20 28.303 33.506 27.992 1.00 0.00 C ATOM 306 C VAL A 20 28.164 33.330 26.469 1.00 0.00 C ATOM 307 O VAL A 20 27.979 32.213 25.989 1.00 0.00 O ATOM 308 CB VAL A 20 26.951 33.585 28.735 1.00 0.00 C ATOM 309 CG1 VAL A 20 25.872 32.611 28.260 1.00 0.00 C ATOM 310 CG2 VAL A 20 27.158 33.332 30.237 1.00 0.00 C ATOM 0 H VAL A 20 28.548 35.365 28.902 1.00 0.00 H new ATOM 0 HA VAL A 20 28.826 32.603 28.307 1.00 0.00 H new ATOM 0 HB VAL A 20 26.592 34.591 28.516 1.00 0.00 H new ATOM 0 HG11 VAL A 20 24.967 32.754 28.850 1.00 0.00 H new ATOM 0 HG12 VAL A 20 25.652 32.796 27.209 1.00 0.00 H new ATOM 0 HG13 VAL A 20 26.227 31.588 28.382 1.00 0.00 H new ATOM 0 HG21 VAL A 20 26.199 33.390 30.751 1.00 0.00 H new ATOM 0 HG22 VAL A 20 27.589 32.341 30.383 1.00 0.00 H new ATOM 0 HG23 VAL A 20 27.833 34.085 30.643 1.00 0.00 H new ATOM 320 N GLU A 21 28.352 34.392 25.682 1.00 0.00 N ATOM 321 CA GLU A 21 28.269 34.360 24.219 1.00 0.00 C ATOM 322 C GLU A 21 29.565 33.885 23.583 1.00 0.00 C ATOM 323 O GLU A 21 29.530 33.060 22.671 1.00 0.00 O ATOM 324 CB GLU A 21 27.961 35.754 23.648 1.00 0.00 C ATOM 325 CG GLU A 21 26.866 36.523 24.388 1.00 0.00 C ATOM 326 CD GLU A 21 25.444 36.004 24.151 1.00 0.00 C ATOM 327 OE1 GLU A 21 24.481 36.768 24.384 1.00 0.00 O ATOM 328 OE2 GLU A 21 25.245 34.856 23.682 1.00 0.00 O1- ATOM 0 H GLU A 21 28.571 35.317 26.051 1.00 0.00 H new ATOM 0 HA GLU A 21 27.466 33.662 23.983 1.00 0.00 H new ATOM 0 HB2 GLU A 21 28.875 36.347 23.663 1.00 0.00 H new ATOM 0 HB3 GLU A 21 27.668 35.647 22.604 1.00 0.00 H new ATOM 0 HG2 GLU A 21 27.077 36.489 25.457 1.00 0.00 H new ATOM 0 HG3 GLU A 21 26.910 37.570 24.088 1.00 0.00 H new ATOM 335 N GLY A 22 30.713 34.355 24.085 1.00 0.00 N ATOM 336 CA GLY A 22 32.025 33.919 23.617 1.00 0.00 C ATOM 337 C GLY A 22 32.251 32.410 23.784 1.00 0.00 C ATOM 338 O GLY A 22 33.034 31.832 23.031 1.00 0.00 O ATOM 0 H GLY A 22 30.753 35.051 24.830 1.00 0.00 H new ATOM 0 HA2 GLY A 22 32.136 34.183 22.565 1.00 0.00 H new ATOM 0 HA3 GLY A 22 32.798 34.459 24.164 1.00 0.00 H new ATOM 342 N LEU A 23 31.500 31.740 24.667 1.00 0.00 N ATOM 343 CA LEU A 23 31.536 30.269 24.804 1.00 0.00 C ATOM 344 C LEU A 23 30.952 29.543 23.576 1.00 0.00 C ATOM 345 O LEU A 23 31.214 28.360 23.360 1.00 0.00 O ATOM 346 CB LEU A 23 30.798 29.794 26.071 1.00 0.00 C ATOM 347 CG LEU A 23 30.793 30.721 27.293 1.00 0.00 C ATOM 348 CD1 LEU A 23 30.069 30.042 28.448 1.00 0.00 C ATOM 349 CD2 LEU A 23 32.204 31.064 27.734 1.00 0.00 C ATOM 0 H LEU A 23 30.850 32.196 25.307 1.00 0.00 H new ATOM 0 HA LEU A 23 32.592 30.010 24.885 1.00 0.00 H new ATOM 0 HB2 LEU A 23 29.761 29.595 25.799 1.00 0.00 H new ATOM 0 HB3 LEU A 23 31.235 28.843 26.375 1.00 0.00 H new ATOM 0 HG LEU A 23 30.282 31.642 27.011 1.00 0.00 H new ATOM 0 HD11 LEU A 23 30.067 30.703 29.315 1.00 0.00 H new ATOM 0 HD12 LEU A 23 29.042 29.824 28.156 1.00 0.00 H new ATOM 0 HD13 LEU A 23 30.579 29.113 28.701 1.00 0.00 H new ATOM 0 HD21 LEU A 23 32.164 31.722 28.602 1.00 0.00 H new ATOM 0 HD22 LEU A 23 32.736 30.149 27.996 1.00 0.00 H new ATOM 0 HD23 LEU A 23 32.727 31.567 26.921 1.00 0.00 H new ATOM 361 N ALA A 24 30.172 30.255 22.762 1.00 0.00 N ATOM 362 CA ALA A 24 29.692 29.814 21.454 1.00 0.00 C ATOM 363 C ALA A 24 30.577 30.292 20.276 1.00 0.00 C ATOM 364 O ALA A 24 30.583 29.640 19.231 1.00 0.00 O ATOM 365 CB ALA A 24 28.244 30.300 21.314 1.00 0.00 C ATOM 0 H ALA A 24 29.845 31.190 23.006 1.00 0.00 H new ATOM 0 HA ALA A 24 29.744 28.726 21.403 1.00 0.00 H new ATOM 0 HB1 ALA A 24 27.848 29.990 20.347 1.00 0.00 H new ATOM 0 HB2 ALA A 24 27.637 29.869 22.110 1.00 0.00 H new ATOM 0 HB3 ALA A 24 28.217 31.387 21.385 1.00 0.00 H new ATOM 371 N LEU A 25 31.319 31.403 20.416 1.00 0.00 N ATOM 372 CA LEU A 25 32.175 31.994 19.357 1.00 0.00 C ATOM 373 C LEU A 25 33.581 31.387 19.312 1.00 0.00 C ATOM 374 O LEU A 25 34.073 30.987 18.258 1.00 0.00 O ATOM 375 CB LEU A 25 32.327 33.520 19.555 1.00 0.00 C ATOM 376 CG LEU A 25 31.021 34.285 19.774 1.00 0.00 C ATOM 377 CD1 LEU A 25 31.277 35.772 20.009 1.00 0.00 C ATOM 378 CD2 LEU A 25 30.064 34.116 18.603 1.00 0.00 C ATOM 0 H LEU A 25 31.345 31.933 21.287 1.00 0.00 H new ATOM 0 HA LEU A 25 31.667 31.771 18.418 1.00 0.00 H new ATOM 0 HB2 LEU A 25 32.979 33.695 20.411 1.00 0.00 H new ATOM 0 HB3 LEU A 25 32.829 33.935 18.681 1.00 0.00 H new ATOM 0 HG LEU A 25 30.560 33.859 20.665 1.00 0.00 H new ATOM 0 HD11 LEU A 25 30.327 36.285 20.161 1.00 0.00 H new ATOM 0 HD12 LEU A 25 31.903 35.898 20.892 1.00 0.00 H new ATOM 0 HD13 LEU A 25 31.784 36.195 19.142 1.00 0.00 H new ATOM 0 HD21 LEU A 25 29.149 34.675 18.798 1.00 0.00 H new ATOM 0 HD22 LEU A 25 30.532 34.492 17.693 1.00 0.00 H new ATOM 0 HD23 LEU A 25 29.825 33.060 18.478 1.00 0.00 H new ATOM 390 N PHE A 26 34.223 31.356 20.478 1.00 0.00 N ATOM 391 CA PHE A 26 35.590 30.847 20.693 1.00 0.00 C ATOM 392 C PHE A 26 35.623 29.426 21.287 1.00 0.00 C ATOM 393 O PHE A 26 36.700 28.852 21.470 1.00 0.00 O ATOM 394 CB PHE A 26 36.375 31.804 21.602 1.00 0.00 C ATOM 395 CG PHE A 26 36.007 33.270 21.477 1.00 0.00 C ATOM 396 CD1 PHE A 26 35.333 33.893 22.540 1.00 0.00 C ATOM 397 CD2 PHE A 26 36.316 34.001 20.317 1.00 0.00 C ATOM 398 CE1 PHE A 26 34.991 35.253 22.465 1.00 0.00 C ATOM 399 CE2 PHE A 26 36.000 35.372 20.255 1.00 0.00 C ATOM 400 CZ PHE A 26 35.338 35.995 21.328 1.00 0.00 C ATOM 0 H PHE A 26 33.794 31.697 21.338 1.00 0.00 H new ATOM 0 HA PHE A 26 36.057 30.793 19.709 1.00 0.00 H new ATOM 0 HB2 PHE A 26 36.228 31.497 22.637 1.00 0.00 H new ATOM 0 HB3 PHE A 26 37.438 31.694 21.385 1.00 0.00 H new ATOM 0 HD1 PHE A 26 35.076 33.323 23.420 1.00 0.00 H new ATOM 0 HD2 PHE A 26 36.793 33.515 19.479 1.00 0.00 H new ATOM 0 HE1 PHE A 26 34.463 35.725 23.280 1.00 0.00 H new ATOM 0 HE2 PHE A 26 36.267 35.947 19.381 1.00 0.00 H new ATOM 0 HZ PHE A 26 35.097 37.046 21.276 1.00 0.00 H new ATOM 410 N HIS A 27 34.444 28.888 21.619 1.00 0.00 N ATOM 411 CA HIS A 27 34.174 27.574 22.232 1.00 0.00 C ATOM 412 C HIS A 27 34.634 27.425 23.691 1.00 0.00 C ATOM 413 O HIS A 27 33.800 27.221 24.572 1.00 0.00 O ATOM 414 CB HIS A 27 34.640 26.432 21.313 1.00 0.00 C ATOM 415 CG HIS A 27 34.366 25.064 21.880 1.00 0.00 C ATOM 416 ND1 HIS A 27 33.115 24.444 21.943 1.00 0.00 N ATOM 417 CD2 HIS A 27 35.298 24.244 22.443 1.00 0.00 C ATOM 418 CE1 HIS A 27 33.331 23.254 22.539 1.00 0.00 C ATOM 419 NE2 HIS A 27 34.632 23.113 22.853 1.00 0.00 N ATOM 0 H HIS A 27 33.578 29.401 21.453 1.00 0.00 H new ATOM 0 HA HIS A 27 33.090 27.503 22.320 1.00 0.00 H new ATOM 0 HB2 HIS A 27 34.142 26.525 20.348 1.00 0.00 H new ATOM 0 HB3 HIS A 27 35.710 26.535 21.130 1.00 0.00 H new ATOM 0 HD2 HIS A 27 36.354 24.444 22.547 1.00 0.00 H new ATOM 0 HE1 HIS A 27 32.567 22.517 22.737 1.00 0.00 H new ATOM 0 HE2 HIS A 27 35.052 22.306 23.315 1.00 0.00 H new ATOM 427 N LYS A 28 35.940 27.527 23.960 1.00 0.00 N ATOM 428 CA LYS A 28 36.559 27.349 25.287 1.00 0.00 C ATOM 429 C LYS A 28 37.971 27.956 25.307 1.00 0.00 C ATOM 430 O LYS A 28 38.969 27.236 25.291 1.00 0.00 O ATOM 431 CB LYS A 28 36.532 25.847 25.674 1.00 0.00 C ATOM 432 CG LYS A 28 36.334 25.574 27.177 1.00 0.00 C ATOM 433 CD LYS A 28 37.349 26.197 28.147 1.00 0.00 C ATOM 434 CE LYS A 28 38.726 25.540 28.052 1.00 0.00 C ATOM 435 NZ LYS A 28 39.630 26.033 29.114 1.00 0.00 N1+ ATOM 0 H LYS A 28 36.624 27.744 23.235 1.00 0.00 H new ATOM 0 HA LYS A 28 35.987 27.886 26.044 1.00 0.00 H new ATOM 0 HB2 LYS A 28 35.730 25.357 25.121 1.00 0.00 H new ATOM 0 HB3 LYS A 28 37.467 25.387 25.355 1.00 0.00 H new ATOM 0 HG2 LYS A 28 35.341 25.927 27.456 1.00 0.00 H new ATOM 0 HG3 LYS A 28 36.343 24.494 27.328 1.00 0.00 H new ATOM 0 HD2 LYS A 28 37.443 27.262 27.936 1.00 0.00 H new ATOM 0 HD3 LYS A 28 36.976 26.106 29.167 1.00 0.00 H new ATOM 0 HE2 LYS A 28 38.622 24.458 28.133 1.00 0.00 H new ATOM 0 HE3 LYS A 28 39.163 25.746 27.075 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 40.557 25.569 29.024 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 39.747 27.062 29.020 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 39.223 25.815 30.046 1.00 0.00 H new ATOM 449 N ASP A 29 38.054 29.286 25.273 1.00 0.00 N ATOM 450 CA ASP A 29 39.314 30.030 25.231 1.00 0.00 C ATOM 451 C ASP A 29 39.111 31.462 25.744 1.00 0.00 C ATOM 452 O ASP A 29 38.606 32.359 25.057 1.00 0.00 O ATOM 453 CB ASP A 29 39.932 30.009 23.824 1.00 0.00 C ATOM 454 CG ASP A 29 41.396 30.467 23.866 1.00 0.00 C ATOM 455 OD1 ASP A 29 42.208 29.934 23.068 1.00 0.00 O ATOM 456 OD2 ASP A 29 41.745 31.305 24.721 1.00 0.00 O1- ATOM 0 H ASP A 29 37.231 29.889 25.274 1.00 0.00 H new ATOM 0 HA ASP A 29 40.024 29.536 25.895 1.00 0.00 H new ATOM 0 HB2 ASP A 29 39.873 29.002 23.411 1.00 0.00 H new ATOM 0 HB3 ASP A 29 39.361 30.660 23.161 1.00 0.00 H new ATOM 461 N TRP A 30 39.485 31.677 27.002 1.00 0.00 N ATOM 462 CA TRP A 30 39.342 32.967 27.668 1.00 0.00 C ATOM 463 C TRP A 30 40.204 34.066 27.024 1.00 0.00 C ATOM 464 O TRP A 30 39.844 35.245 27.112 1.00 0.00 O ATOM 465 CB TRP A 30 39.649 32.826 29.170 1.00 0.00 C ATOM 466 CG TRP A 30 39.270 31.530 29.826 1.00 0.00 C ATOM 467 CD1 TRP A 30 40.028 30.832 30.702 1.00 0.00 C ATOM 468 CD2 TRP A 30 38.039 30.762 29.682 1.00 0.00 C ATOM 469 NE1 TRP A 30 39.361 29.687 31.094 1.00 0.00 N ATOM 470 CE2 TRP A 30 38.110 29.614 30.523 1.00 0.00 C ATOM 471 CE3 TRP A 30 36.895 30.902 28.875 1.00 0.00 C ATOM 472 CZ2 TRP A 30 37.062 28.688 30.605 1.00 0.00 C ATOM 473 CZ3 TRP A 30 35.836 29.986 28.941 1.00 0.00 C ATOM 474 CH2 TRP A 30 35.915 28.888 29.815 1.00 0.00 C ATOM 0 H TRP A 30 39.899 30.955 27.592 1.00 0.00 H new ATOM 0 HA TRP A 30 38.306 33.283 27.547 1.00 0.00 H new ATOM 0 HB2 TRP A 30 40.719 32.977 29.312 1.00 0.00 H new ATOM 0 HB3 TRP A 30 39.140 33.633 29.697 1.00 0.00 H new ATOM 0 HD1 TRP A 30 41.009 31.126 31.044 1.00 0.00 H new ATOM 0 HE1 TRP A 30 39.746 28.985 31.726 1.00 0.00 H new ATOM 0 HE3 TRP A 30 36.831 31.734 28.189 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 37.133 27.835 31.264 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 34.962 30.124 28.322 1.00 0.00 H new ATOM 0 HH2 TRP A 30 35.090 28.194 29.881 1.00 0.00 H new ATOM 485 N LYS A 31 41.281 33.701 26.307 1.00 0.00 N ATOM 486 CA LYS A 31 42.212 34.619 25.618 1.00 0.00 C ATOM 487 C LYS A 31 41.609 35.267 24.367 1.00 0.00 C ATOM 488 O LYS A 31 42.304 35.993 23.654 1.00 0.00 O ATOM 489 CB LYS A 31 43.550 33.916 25.283 1.00 0.00 C ATOM 490 CG LYS A 31 44.161 33.041 26.390 1.00 0.00 C ATOM 491 CD LYS A 31 44.286 33.734 27.750 1.00 0.00 C ATOM 492 CE LYS A 31 44.900 32.823 28.816 1.00 0.00 C ATOM 493 NZ LYS A 31 46.344 32.578 28.612 1.00 0.00 N1+ ATOM 0 H LYS A 31 41.539 32.722 26.185 1.00 0.00 H new ATOM 0 HA LYS A 31 42.409 35.428 26.321 1.00 0.00 H new ATOM 0 HB2 LYS A 31 43.397 33.293 24.401 1.00 0.00 H new ATOM 0 HB3 LYS A 31 44.278 34.680 25.011 1.00 0.00 H new ATOM 0 HG2 LYS A 31 43.550 32.146 26.507 1.00 0.00 H new ATOM 0 HG3 LYS A 31 45.150 32.712 26.071 1.00 0.00 H new ATOM 0 HD2 LYS A 31 44.900 34.629 27.644 1.00 0.00 H new ATOM 0 HD3 LYS A 31 43.300 34.061 28.080 1.00 0.00 H new ATOM 0 HE2 LYS A 31 44.749 33.271 29.798 1.00 0.00 H new ATOM 0 HE3 LYS A 31 44.373 31.869 28.817 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 46.700 31.955 29.365 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 46.492 32.124 27.688 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 46.857 33.482 28.639 1.00 0.00 H new ATOM 507 N LYS A 32 40.313 35.054 24.113 1.00 0.00 N ATOM 508 CA LYS A 32 39.516 35.743 23.079 1.00 0.00 C ATOM 509 C LYS A 32 38.276 36.414 23.656 1.00 0.00 C ATOM 510 O LYS A 32 37.911 37.488 23.197 1.00 0.00 O ATOM 511 CB LYS A 32 39.141 34.749 21.974 1.00 0.00 C ATOM 512 CG LYS A 32 40.335 34.248 21.149 1.00 0.00 C ATOM 513 CD LYS A 32 41.034 35.318 20.286 1.00 0.00 C ATOM 514 CE LYS A 32 40.071 35.941 19.264 1.00 0.00 C ATOM 515 NZ LYS A 32 40.693 37.027 18.470 1.00 0.00 N1+ ATOM 0 H LYS A 32 39.766 34.373 24.639 1.00 0.00 H new ATOM 0 HA LYS A 32 40.128 36.539 22.656 1.00 0.00 H new ATOM 0 HB2 LYS A 32 38.640 33.893 22.425 1.00 0.00 H new ATOM 0 HB3 LYS A 32 38.423 35.221 21.304 1.00 0.00 H new ATOM 0 HG2 LYS A 32 41.070 33.816 21.829 1.00 0.00 H new ATOM 0 HG3 LYS A 32 39.993 33.445 20.496 1.00 0.00 H new ATOM 0 HD2 LYS A 32 41.436 36.100 20.930 1.00 0.00 H new ATOM 0 HD3 LYS A 32 41.879 34.869 19.764 1.00 0.00 H new ATOM 0 HE2 LYS A 32 39.714 35.164 18.589 1.00 0.00 H new ATOM 0 HE3 LYS A 32 39.199 36.334 19.787 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 39.997 37.409 17.798 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 41.011 37.785 19.107 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 41.509 36.651 17.946 1.00 0.00 H new ATOM 529 N ILE A 33 37.711 35.889 24.747 1.00 0.00 N ATOM 530 CA ILE A 33 36.570 36.510 25.454 1.00 0.00 C ATOM 531 C ILE A 33 36.861 37.954 25.891 1.00 0.00 C ATOM 532 O ILE A 33 35.943 38.778 25.894 1.00 0.00 O ATOM 533 CB ILE A 33 36.107 35.613 26.626 1.00 0.00 C ATOM 534 CG1 ILE A 33 35.610 34.274 26.053 1.00 0.00 C ATOM 535 CG2 ILE A 33 34.998 36.285 27.452 1.00 0.00 C ATOM 536 CD1 ILE A 33 34.926 33.337 27.048 1.00 0.00 C ATOM 0 H ILE A 33 38.028 35.018 25.172 1.00 0.00 H new ATOM 0 HA ILE A 33 35.743 36.585 24.748 1.00 0.00 H new ATOM 0 HB ILE A 33 36.950 35.447 27.297 1.00 0.00 H new ATOM 0 HG12 ILE A 33 34.912 34.484 25.242 1.00 0.00 H new ATOM 0 HG13 ILE A 33 36.460 33.750 25.615 1.00 0.00 H new ATOM 0 HG21 ILE A 33 34.699 35.624 28.266 1.00 0.00 H new ATOM 0 HG22 ILE A 33 35.369 37.223 27.864 1.00 0.00 H new ATOM 0 HG23 ILE A 33 34.138 36.485 26.812 1.00 0.00 H new ATOM 0 HD11 ILE A 33 34.617 32.426 26.536 1.00 0.00 H new ATOM 0 HD12 ILE A 33 35.622 33.086 27.848 1.00 0.00 H new ATOM 0 HD13 ILE A 33 34.051 33.831 27.470 1.00 0.00 H new ATOM 548 N LYS A 34 38.131 38.304 26.154 1.00 0.00 N ATOM 549 CA LYS A 34 38.524 39.700 26.445 1.00 0.00 C ATOM 550 C LYS A 34 38.083 40.701 25.372 1.00 0.00 C ATOM 551 O LYS A 34 37.670 41.805 25.715 1.00 0.00 O ATOM 552 CB LYS A 34 40.029 39.830 26.771 1.00 0.00 C ATOM 553 CG LYS A 34 41.040 39.996 25.619 1.00 0.00 C ATOM 554 CD LYS A 34 41.225 38.774 24.711 1.00 0.00 C ATOM 555 CE LYS A 34 42.275 39.046 23.613 1.00 0.00 C ATOM 556 NZ LYS A 34 43.658 39.210 24.126 1.00 0.00 N1+ ATOM 0 H LYS A 34 38.906 37.641 26.172 1.00 0.00 H new ATOM 0 HA LYS A 34 37.972 39.971 27.345 1.00 0.00 H new ATOM 0 HB2 LYS A 34 40.147 40.685 27.436 1.00 0.00 H new ATOM 0 HB3 LYS A 34 40.319 38.944 27.336 1.00 0.00 H new ATOM 0 HG2 LYS A 34 40.725 40.838 25.003 1.00 0.00 H new ATOM 0 HG3 LYS A 34 42.008 40.258 26.046 1.00 0.00 H new ATOM 0 HD2 LYS A 34 41.535 37.917 25.309 1.00 0.00 H new ATOM 0 HD3 LYS A 34 40.272 38.513 24.250 1.00 0.00 H new ATOM 0 HE2 LYS A 34 42.259 38.223 22.898 1.00 0.00 H new ATOM 0 HE3 LYS A 34 41.991 39.947 23.069 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 44.316 39.305 23.326 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 43.709 40.063 24.719 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 43.919 38.378 24.692 1.00 0.00 H new ATOM 570 N GLU A 35 38.083 40.272 24.112 1.00 0.00 N ATOM 571 CA GLU A 35 37.658 41.079 22.958 1.00 0.00 C ATOM 572 C GLU A 35 36.141 41.261 22.859 1.00 0.00 C ATOM 573 O GLU A 35 35.676 42.251 22.292 1.00 0.00 O ATOM 574 CB GLU A 35 38.115 40.408 21.648 1.00 0.00 C ATOM 575 CG GLU A 35 39.625 40.343 21.453 1.00 0.00 C ATOM 576 CD GLU A 35 40.290 41.714 21.575 1.00 0.00 C ATOM 577 OE1 GLU A 35 39.955 42.627 20.781 1.00 0.00 O ATOM 578 OE2 GLU A 35 41.156 41.884 22.465 1.00 0.00 O1- ATOM 0 H GLU A 35 38.385 39.333 23.853 1.00 0.00 H new ATOM 0 HA GLU A 35 38.116 42.057 23.105 1.00 0.00 H new ATOM 0 HB2 GLU A 35 37.715 39.394 21.618 1.00 0.00 H new ATOM 0 HB3 GLU A 35 37.678 40.948 20.808 1.00 0.00 H new ATOM 0 HG2 GLU A 35 40.055 39.667 22.192 1.00 0.00 H new ATOM 0 HG3 GLU A 35 39.844 39.923 20.471 1.00 0.00 H new ATOM 585 N TYR A 36 35.348 40.317 23.370 1.00 0.00 N ATOM 586 CA TYR A 36 33.904 40.314 23.131 1.00 0.00 C ATOM 587 C TYR A 36 33.194 41.326 24.028 1.00 0.00 C ATOM 588 O TYR A 36 32.350 42.108 23.582 1.00 0.00 O ATOM 589 CB TYR A 36 33.355 38.897 23.311 1.00 0.00 C ATOM 590 CG TYR A 36 31.885 38.843 22.981 1.00 0.00 C ATOM 591 CD1 TYR A 36 30.925 38.862 24.005 1.00 0.00 C ATOM 592 CD2 TYR A 36 31.492 38.867 21.633 1.00 0.00 C ATOM 593 CE1 TYR A 36 29.557 38.894 23.673 1.00 0.00 C ATOM 594 CE2 TYR A 36 30.129 38.915 21.300 1.00 0.00 C ATOM 595 CZ TYR A 36 29.153 38.923 22.318 1.00 0.00 C ATOM 596 OH TYR A 36 27.836 38.964 21.986 1.00 0.00 O ATOM 0 H TYR A 36 35.681 39.547 23.950 1.00 0.00 H new ATOM 0 HA TYR A 36 33.711 40.623 22.104 1.00 0.00 H new ATOM 0 HB2 TYR A 36 33.902 38.207 22.668 1.00 0.00 H new ATOM 0 HB3 TYR A 36 33.513 38.569 24.338 1.00 0.00 H new ATOM 0 HD1 TYR A 36 31.233 38.852 25.040 1.00 0.00 H new ATOM 0 HD2 TYR A 36 32.238 38.849 20.853 1.00 0.00 H new ATOM 0 HE1 TYR A 36 28.813 38.896 24.456 1.00 0.00 H new ATOM 0 HE2 TYR A 36 29.828 38.946 20.263 1.00 0.00 H new ATOM 0 HH TYR A 36 27.745 38.981 21.010 1.00 0.00 H new ATOM 606 N ILE A 37 33.591 41.313 25.297 1.00 0.00 N ATOM 607 CA ILE A 37 33.235 42.307 26.311 1.00 0.00 C ATOM 608 C ILE A 37 33.968 43.636 26.040 1.00 0.00 C ATOM 609 O ILE A 37 33.332 44.689 25.931 1.00 0.00 O ATOM 610 CB ILE A 37 33.572 41.723 27.702 1.00 0.00 C ATOM 611 CG1 ILE A 37 32.635 40.526 28.019 1.00 0.00 C ATOM 612 CG2 ILE A 37 33.419 42.754 28.825 1.00 0.00 C ATOM 613 CD1 ILE A 37 33.227 39.170 27.653 1.00 0.00 C ATOM 0 H ILE A 37 34.196 40.579 25.665 1.00 0.00 H new ATOM 0 HA ILE A 37 32.168 42.529 26.275 1.00 0.00 H new ATOM 0 HB ILE A 37 34.614 41.406 27.660 1.00 0.00 H new ATOM 0 HG12 ILE A 37 32.398 40.534 29.083 1.00 0.00 H new ATOM 0 HG13 ILE A 37 31.696 40.659 27.482 1.00 0.00 H new ATOM 0 HG21 ILE A 37 33.668 42.291 29.780 1.00 0.00 H new ATOM 0 HG22 ILE A 37 34.090 43.593 28.642 1.00 0.00 H new ATOM 0 HG23 ILE A 37 32.390 43.112 28.852 1.00 0.00 H new ATOM 0 HD11 ILE A 37 32.516 38.383 27.903 1.00 0.00 H new ATOM 0 HD12 ILE A 37 33.438 39.142 26.584 1.00 0.00 H new ATOM 0 HD13 ILE A 37 34.151 39.014 28.210 1.00 0.00 H new ATOM 625 N GLY A 38 35.293 43.560 25.857 1.00 0.00 N ATOM 626 CA GLY A 38 36.191 44.663 25.512 1.00 0.00 C ATOM 627 C GLY A 38 37.198 45.026 26.613 1.00 0.00 C ATOM 628 O GLY A 38 36.832 45.369 27.736 1.00 0.00 O ATOM 0 H GLY A 38 35.792 42.676 25.952 1.00 0.00 H new ATOM 0 HA2 GLY A 38 36.739 44.401 24.607 1.00 0.00 H new ATOM 0 HA3 GLY A 38 35.593 45.544 25.278 1.00 0.00 H new ATOM 682 N VAL A 42 41.633 38.784 31.008 1.00 0.00 N ATOM 683 CA VAL A 42 41.111 37.433 31.237 1.00 0.00 C ATOM 684 C VAL A 42 41.034 36.981 32.700 1.00 0.00 C ATOM 685 O VAL A 42 40.220 36.111 32.987 1.00 0.00 O ATOM 686 CB VAL A 42 41.653 36.343 30.299 1.00 0.00 C ATOM 687 CG1 VAL A 42 42.097 36.842 28.932 1.00 0.00 C ATOM 688 CG2 VAL A 42 42.750 35.459 30.904 1.00 0.00 C ATOM 0 HA VAL A 42 40.070 37.564 30.940 1.00 0.00 H new ATOM 0 HB VAL A 42 40.769 35.721 30.155 1.00 0.00 H new ATOM 0 HG11 VAL A 42 42.464 36.003 28.340 1.00 0.00 H new ATOM 0 HG12 VAL A 42 41.252 37.304 28.421 1.00 0.00 H new ATOM 0 HG13 VAL A 42 42.893 37.576 29.054 1.00 0.00 H new ATOM 0 HG21 VAL A 42 43.069 34.721 30.169 1.00 0.00 H new ATOM 0 HG22 VAL A 42 43.601 36.078 31.189 1.00 0.00 H new ATOM 0 HG23 VAL A 42 42.361 34.949 31.785 1.00 0.00 H new ATOM 698 N VAL A 43 41.762 37.586 33.646 1.00 0.00 N ATOM 699 CA VAL A 43 41.806 37.123 35.051 1.00 0.00 C ATOM 700 C VAL A 43 40.419 37.139 35.710 1.00 0.00 C ATOM 701 O VAL A 43 40.040 36.195 36.403 1.00 0.00 O ATOM 702 CB VAL A 43 42.818 37.961 35.860 1.00 0.00 C ATOM 703 CG1 VAL A 43 42.884 37.552 37.336 1.00 0.00 C ATOM 704 CG2 VAL A 43 44.228 37.812 35.276 1.00 0.00 C ATOM 0 H VAL A 43 42.338 38.409 33.467 1.00 0.00 H new ATOM 0 HA VAL A 43 42.138 36.085 35.046 1.00 0.00 H new ATOM 0 HB VAL A 43 42.469 38.992 35.795 1.00 0.00 H new ATOM 0 HG11 VAL A 43 43.612 38.176 37.854 1.00 0.00 H new ATOM 0 HG12 VAL A 43 41.903 37.682 37.794 1.00 0.00 H new ATOM 0 HG13 VAL A 43 43.183 36.507 37.411 1.00 0.00 H new ATOM 0 HG21 VAL A 43 44.928 38.410 35.859 1.00 0.00 H new ATOM 0 HG22 VAL A 43 44.528 36.765 35.312 1.00 0.00 H new ATOM 0 HG23 VAL A 43 44.232 38.155 34.242 1.00 0.00 H new ATOM 714 N GLN A 44 39.623 38.172 35.432 1.00 0.00 N ATOM 715 CA GLN A 44 38.229 38.299 35.884 1.00 0.00 C ATOM 716 C GLN A 44 37.268 37.385 35.096 1.00 0.00 C ATOM 717 O GLN A 44 36.285 36.886 35.639 1.00 0.00 O ATOM 718 CB GLN A 44 37.765 39.772 35.834 1.00 0.00 C ATOM 719 CG GLN A 44 38.699 40.822 35.188 1.00 0.00 C ATOM 720 CD GLN A 44 38.966 40.563 33.708 1.00 0.00 C ATOM 721 OE1 GLN A 44 38.013 40.031 32.982 1.00 0.00 O flip ATOM 722 NE2 GLN A 44 40.069 40.700 33.195 1.00 0.00 N flip ATOM 0 H GLN A 44 39.934 38.966 34.872 1.00 0.00 H new ATOM 0 HA GLN A 44 38.199 37.964 36.921 1.00 0.00 H new ATOM 0 HB2 GLN A 44 36.815 39.802 35.300 1.00 0.00 H new ATOM 0 HB3 GLN A 44 37.566 40.091 36.857 1.00 0.00 H new ATOM 0 HG2 GLN A 44 38.256 41.811 35.302 1.00 0.00 H new ATOM 0 HG3 GLN A 44 39.648 40.833 35.725 1.00 0.00 H new ATOM 0 HE21 GLN A 44 40.833 41.110 33.731 1.00 0.00 H new ATOM 0 HE22 GLN A 44 40.224 40.404 32.231 1.00 0.00 H new ATOM 731 N ILE A 45 37.536 37.151 33.806 1.00 0.00 N ATOM 732 CA ILE A 45 36.798 36.186 32.965 1.00 0.00 C ATOM 733 C ILE A 45 36.996 34.757 33.474 1.00 0.00 C ATOM 734 O ILE A 45 36.037 33.998 33.506 1.00 0.00 O ATOM 735 CB ILE A 45 37.191 36.320 31.465 1.00 0.00 C ATOM 736 CG1 ILE A 45 36.634 37.621 30.845 1.00 0.00 C ATOM 737 CG2 ILE A 45 36.721 35.133 30.599 1.00 0.00 C ATOM 738 CD1 ILE A 45 37.474 38.183 29.691 1.00 0.00 C ATOM 0 H ILE A 45 38.283 37.632 33.304 1.00 0.00 H new ATOM 0 HA ILE A 45 35.736 36.421 33.040 1.00 0.00 H new ATOM 0 HB ILE A 45 38.281 36.336 31.464 1.00 0.00 H new ATOM 0 HG12 ILE A 45 35.623 37.433 30.484 1.00 0.00 H new ATOM 0 HG13 ILE A 45 36.559 38.378 31.626 1.00 0.00 H new ATOM 0 HG21 ILE A 45 37.029 35.292 29.566 1.00 0.00 H new ATOM 0 HG22 ILE A 45 37.167 34.211 30.972 1.00 0.00 H new ATOM 0 HG23 ILE A 45 35.635 35.056 30.646 1.00 0.00 H new ATOM 0 HD11 ILE A 45 37.011 39.096 29.315 1.00 0.00 H new ATOM 0 HD12 ILE A 45 38.479 38.406 30.048 1.00 0.00 H new ATOM 0 HD13 ILE A 45 37.529 37.447 28.889 1.00 0.00 H new ATOM 750 N ARG A 46 38.205 34.395 33.915 1.00 0.00 N ATOM 751 CA ARG A 46 38.570 33.022 34.319 1.00 0.00 C ATOM 752 C ARG A 46 37.669 32.490 35.434 1.00 0.00 C ATOM 753 O ARG A 46 37.177 31.364 35.359 1.00 0.00 O ATOM 754 CB ARG A 46 40.039 33.027 34.786 1.00 0.00 C ATOM 755 CG ARG A 46 40.593 31.658 35.223 1.00 0.00 C ATOM 756 CD ARG A 46 40.641 30.613 34.101 1.00 0.00 C ATOM 757 NE ARG A 46 40.964 29.273 34.618 1.00 0.00 N ATOM 758 CZ ARG A 46 42.144 28.713 34.807 1.00 0.00 C ATOM 759 NH1 ARG A 46 43.284 29.295 34.571 1.00 0.00 N1+ ATOM 760 NH2 ARG A 46 42.214 27.502 35.260 1.00 0.00 N ATOM 0 H ARG A 46 38.976 35.056 34.005 1.00 0.00 H new ATOM 0 HA ARG A 46 38.438 32.361 33.462 1.00 0.00 H new ATOM 0 HB2 ARG A 46 40.660 33.410 33.976 1.00 0.00 H new ATOM 0 HB3 ARG A 46 40.136 33.723 35.619 1.00 0.00 H new ATOM 0 HG2 ARG A 46 41.599 31.795 35.620 1.00 0.00 H new ATOM 0 HG3 ARG A 46 39.979 31.273 36.037 1.00 0.00 H new ATOM 0 HD2 ARG A 46 39.679 30.584 33.590 1.00 0.00 H new ATOM 0 HD3 ARG A 46 41.386 30.907 33.362 1.00 0.00 H new ATOM 0 HE ARG A 46 40.161 28.695 34.866 1.00 0.00 H new ATOM 0 HH11 ARG A 46 43.305 30.250 34.215 1.00 0.00 H new ATOM 0 HH12 ARG A 46 44.157 28.796 34.743 1.00 0.00 H new ATOM 0 HH21 ARG A 46 41.360 26.985 35.469 1.00 0.00 H new ATOM 0 HH22 ARG A 46 43.124 27.065 35.408 1.00 0.00 H new ATOM 774 N SER A 47 37.464 33.324 36.449 1.00 0.00 N ATOM 775 CA SER A 47 36.644 33.017 37.631 1.00 0.00 C ATOM 776 C SER A 47 35.142 33.053 37.337 1.00 0.00 C ATOM 777 O SER A 47 34.417 32.158 37.768 1.00 0.00 O ATOM 778 CB SER A 47 37.010 33.966 38.780 1.00 0.00 C ATOM 779 OG SER A 47 36.922 35.331 38.395 1.00 0.00 O ATOM 0 H SER A 47 37.872 34.259 36.479 1.00 0.00 H new ATOM 0 HA SER A 47 36.867 31.992 37.928 1.00 0.00 H new ATOM 0 HB2 SER A 47 36.346 33.785 39.625 1.00 0.00 H new ATOM 0 HB3 SER A 47 38.023 33.750 39.119 1.00 0.00 H new ATOM 0 HG SER A 47 37.161 35.901 39.155 1.00 0.00 H new ATOM 785 N HIS A 48 34.664 34.022 36.547 1.00 0.00 N ATOM 786 CA HIS A 48 33.265 34.058 36.107 1.00 0.00 C ATOM 787 C HIS A 48 32.908 32.912 35.156 1.00 0.00 C ATOM 788 O HIS A 48 31.796 32.396 35.256 1.00 0.00 O ATOM 789 CB HIS A 48 32.954 35.420 35.474 1.00 0.00 C ATOM 790 CG HIS A 48 32.209 36.326 36.417 1.00 0.00 C ATOM 791 ND1 HIS A 48 30.854 36.654 36.348 1.00 0.00 N ATOM 792 CD2 HIS A 48 32.745 36.907 37.525 1.00 0.00 C ATOM 793 CE1 HIS A 48 30.628 37.482 37.378 1.00 0.00 C ATOM 794 NE2 HIS A 48 31.742 37.635 38.112 1.00 0.00 N ATOM 0 H HIS A 48 35.230 34.796 36.198 1.00 0.00 H new ATOM 0 HA HIS A 48 32.642 33.919 36.990 1.00 0.00 H new ATOM 0 HB2 HIS A 48 33.885 35.899 35.171 1.00 0.00 H new ATOM 0 HB3 HIS A 48 32.362 35.273 34.570 1.00 0.00 H new ATOM 0 HD2 HIS A 48 33.763 36.813 37.874 1.00 0.00 H new ATOM 0 HE1 HIS A 48 29.682 37.959 37.588 1.00 0.00 H new ATOM 0 HE2 HIS A 48 31.827 38.196 38.960 1.00 0.00 H new ATOM 802 N ALA A 49 33.834 32.491 34.285 1.00 0.00 N ATOM 803 CA ALA A 49 33.626 31.420 33.314 1.00 0.00 C ATOM 804 C ALA A 49 33.145 30.142 34.008 1.00 0.00 C ATOM 805 O ALA A 49 32.039 29.689 33.752 1.00 0.00 O ATOM 806 CB ALA A 49 34.897 31.200 32.483 1.00 0.00 C ATOM 0 H ALA A 49 34.768 32.898 34.238 1.00 0.00 H new ATOM 0 HA ALA A 49 32.837 31.714 32.622 1.00 0.00 H new ATOM 0 HB1 ALA A 49 34.727 30.399 31.764 1.00 0.00 H new ATOM 0 HB2 ALA A 49 35.148 32.118 31.951 1.00 0.00 H new ATOM 0 HB3 ALA A 49 35.720 30.927 33.143 1.00 0.00 H new ATOM 812 N GLN A 50 33.895 29.627 34.981 1.00 0.00 N ATOM 813 CA GLN A 50 33.561 28.455 35.784 1.00 0.00 C ATOM 814 C GLN A 50 32.104 28.385 36.283 1.00 0.00 C ATOM 815 O GLN A 50 31.546 27.294 36.388 1.00 0.00 O ATOM 816 CB GLN A 50 34.551 28.488 36.948 1.00 0.00 C ATOM 817 CG GLN A 50 34.721 27.133 37.638 1.00 0.00 C ATOM 818 CD GLN A 50 34.171 27.038 39.061 1.00 0.00 C ATOM 819 OE1 GLN A 50 33.409 27.863 39.549 1.00 0.00 O ATOM 820 NE2 GLN A 50 34.561 26.021 39.791 1.00 0.00 N ATOM 0 H GLN A 50 34.793 30.035 35.242 1.00 0.00 H new ATOM 0 HA GLN A 50 33.640 27.559 35.169 1.00 0.00 H new ATOM 0 HB2 GLN A 50 35.521 28.825 36.582 1.00 0.00 H new ATOM 0 HB3 GLN A 50 34.215 29.221 37.681 1.00 0.00 H new ATOM 0 HG2 GLN A 50 34.233 26.372 37.029 1.00 0.00 H new ATOM 0 HG3 GLN A 50 35.783 26.889 37.662 1.00 0.00 H new ATOM 0 HE21 GLN A 50 35.196 25.325 39.399 1.00 0.00 H new ATOM 0 HE22 GLN A 50 34.230 25.926 40.751 1.00 0.00 H new ATOM 829 N LYS A 51 31.441 29.526 36.525 1.00 0.00 N ATOM 830 CA LYS A 51 30.009 29.565 36.865 1.00 0.00 C ATOM 831 C LYS A 51 29.088 29.054 35.757 1.00 0.00 C ATOM 832 O LYS A 51 28.123 28.364 36.086 1.00 0.00 O ATOM 833 CB LYS A 51 29.582 30.979 37.289 1.00 0.00 C ATOM 834 CG LYS A 51 30.381 31.565 38.460 1.00 0.00 C ATOM 835 CD LYS A 51 30.308 30.671 39.704 1.00 0.00 C ATOM 836 CE LYS A 51 30.582 31.533 40.928 1.00 0.00 C ATOM 837 NZ LYS A 51 30.543 30.748 42.179 1.00 0.00 N1+ ATOM 0 H LYS A 51 31.880 30.446 36.491 1.00 0.00 H new ATOM 0 HA LYS A 51 29.895 28.876 37.702 1.00 0.00 H new ATOM 0 HB2 LYS A 51 29.678 31.645 36.432 1.00 0.00 H new ATOM 0 HB3 LYS A 51 28.527 30.959 37.561 1.00 0.00 H new ATOM 0 HG2 LYS A 51 31.422 31.690 38.163 1.00 0.00 H new ATOM 0 HG3 LYS A 51 29.997 32.556 38.702 1.00 0.00 H new ATOM 0 HD2 LYS A 51 29.325 30.205 39.780 1.00 0.00 H new ATOM 0 HD3 LYS A 51 31.039 29.865 39.636 1.00 0.00 H new ATOM 0 HE2 LYS A 51 31.559 32.005 40.827 1.00 0.00 H new ATOM 0 HE3 LYS A 51 29.844 32.334 40.980 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 30.735 31.373 42.987 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 29.603 30.318 42.290 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 31.264 30.000 42.142 1.00 0.00 H new ATOM 851 N TYR A 52 29.370 29.309 34.467 1.00 0.00 N ATOM 852 CA TYR A 52 28.602 28.670 33.384 1.00 0.00 C ATOM 853 C TYR A 52 28.658 27.138 33.532 1.00 0.00 C ATOM 854 O TYR A 52 27.634 26.467 33.448 1.00 0.00 O ATOM 855 CB TYR A 52 29.065 29.132 31.979 1.00 0.00 C ATOM 856 CG TYR A 52 29.990 28.175 31.236 1.00 0.00 C ATOM 857 CD1 TYR A 52 29.490 26.992 30.648 1.00 0.00 C ATOM 858 CD2 TYR A 52 31.372 28.424 31.200 1.00 0.00 C ATOM 859 CE1 TYR A 52 30.380 26.030 30.127 1.00 0.00 C ATOM 860 CE2 TYR A 52 32.260 27.457 30.717 1.00 0.00 C ATOM 861 CZ TYR A 52 31.773 26.249 30.187 1.00 0.00 C ATOM 862 OH TYR A 52 32.657 25.304 29.773 1.00 0.00 O ATOM 0 H TYR A 52 30.108 29.939 34.153 1.00 0.00 H new ATOM 0 HA TYR A 52 27.564 28.989 33.476 1.00 0.00 H new ATOM 0 HB2 TYR A 52 28.181 29.303 31.364 1.00 0.00 H new ATOM 0 HB3 TYR A 52 29.573 30.091 32.082 1.00 0.00 H new ATOM 0 HD1 TYR A 52 28.424 26.824 30.597 1.00 0.00 H new ATOM 0 HD2 TYR A 52 31.753 29.372 31.549 1.00 0.00 H new ATOM 0 HE1 TYR A 52 29.995 25.125 29.682 1.00 0.00 H new ATOM 0 HE2 TYR A 52 33.324 27.639 30.751 1.00 0.00 H new ATOM 0 HH TYR A 52 33.571 25.637 29.890 1.00 0.00 H new ATOM 872 N PHE A 53 29.844 26.584 33.824 1.00 0.00 N ATOM 873 CA PHE A 53 30.082 25.139 33.905 1.00 0.00 C ATOM 874 C PHE A 53 29.406 24.483 35.124 1.00 0.00 C ATOM 875 O PHE A 53 28.921 23.352 35.028 1.00 0.00 O ATOM 876 CB PHE A 53 31.597 24.899 33.912 1.00 0.00 C ATOM 877 CG PHE A 53 31.992 23.436 33.984 1.00 0.00 C ATOM 878 CD1 PHE A 53 31.717 22.577 32.903 1.00 0.00 C ATOM 879 CD2 PHE A 53 32.623 22.926 35.135 1.00 0.00 C ATOM 880 CE1 PHE A 53 32.062 21.215 32.975 1.00 0.00 C ATOM 881 CE2 PHE A 53 32.979 21.567 35.200 1.00 0.00 C ATOM 882 CZ PHE A 53 32.698 20.710 34.122 1.00 0.00 C ATOM 0 H PHE A 53 30.678 27.139 34.014 1.00 0.00 H new ATOM 0 HA PHE A 53 29.628 24.666 33.035 1.00 0.00 H new ATOM 0 HB2 PHE A 53 32.028 25.337 33.011 1.00 0.00 H new ATOM 0 HB3 PHE A 53 32.033 25.424 34.762 1.00 0.00 H new ATOM 0 HD1 PHE A 53 31.240 22.965 32.015 1.00 0.00 H new ATOM 0 HD2 PHE A 53 32.834 23.579 35.969 1.00 0.00 H new ATOM 0 HE1 PHE A 53 31.838 20.557 32.148 1.00 0.00 H new ATOM 0 HE2 PHE A 53 33.470 21.181 36.081 1.00 0.00 H new ATOM 0 HZ PHE A 53 32.970 19.666 34.175 1.00 0.00 H new