USER MOD reduce.3.24.130724 H: found=0, std=0, add=368, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 369 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 9 THR OG1 : rot 180:sc= 0.476 USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 11 GLN : amide:sc= 1.17 K(o=1.2,f=-0.02) USER MOD Single : A 12 GLN : amide:sc= 0.957 K(o=0.96,f=0.22) USER MOD Single : A 14 GLN : amide:sc= 1.09 K(o=1.1,f=-0.013) USER MOD Single : A 19 THR OG1 : rot 84:sc= 1.08 USER MOD Single : A 21 GLN : amide:sc= -0.123 K(o=-0.12,f=-1.9!) USER MOD Single : A 23 ASN : amide:sc= -0.0306 K(o=-0.031,f=-1.1) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 131:sc= 1.25 USER MOD Single : A 38 THR OG1 : rot -69:sc= 1.25 USER MOD Single : A 39 ASN : amide:sc=-0.00458 X(o=-0.0046,f=-0.038) USER MOD Single : A 41 THR OG1 : rot 180:sc= 0 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 ASN : amide:sc= -0.0278 K(o=-0.028,f=-0.85) USER MOD ----------------------------------------------------------------- ATOM 178 N THR A 9 22.543 23.116 27.934 1.00 0.00 N ATOM 179 CA THR A 9 21.550 22.687 26.933 1.00 0.00 C ATOM 180 C THR A 9 21.541 23.617 25.719 1.00 0.00 C ATOM 181 O THR A 9 21.862 24.806 25.821 1.00 0.00 O ATOM 182 CB THR A 9 20.124 22.591 27.509 1.00 0.00 C ATOM 183 OG1 THR A 9 19.599 23.871 27.781 1.00 0.00 O ATOM 184 CG2 THR A 9 20.046 21.768 28.794 1.00 0.00 C ATOM 0 HA THR A 9 21.857 21.688 26.624 1.00 0.00 H new ATOM 0 HB THR A 9 19.539 22.088 26.739 1.00 0.00 H new ATOM 0 HG1 THR A 9 18.693 23.783 28.144 1.00 0.00 H new ATOM 0 HG21 THR A 9 19.015 21.740 29.146 1.00 0.00 H new ATOM 0 HG22 THR A 9 20.389 20.752 28.597 1.00 0.00 H new ATOM 0 HG23 THR A 9 20.678 22.223 29.557 1.00 0.00 H new ATOM 192 N SER A 10 21.098 23.113 24.566 1.00 0.00 N ATOM 193 CA SER A 10 20.889 23.958 23.383 1.00 0.00 C ATOM 194 C SER A 10 19.857 25.070 23.627 1.00 0.00 C ATOM 195 O SER A 10 20.022 26.156 23.085 1.00 0.00 O ATOM 196 CB SER A 10 20.505 23.122 22.158 1.00 0.00 C ATOM 197 OG SER A 10 21.393 22.031 21.993 1.00 0.00 O ATOM 0 H SER A 10 20.877 22.128 24.424 1.00 0.00 H new ATOM 0 HA SER A 10 21.844 24.444 23.182 1.00 0.00 H new ATOM 0 HB2 SER A 10 19.486 22.753 22.270 1.00 0.00 H new ATOM 0 HB3 SER A 10 20.521 23.748 21.266 1.00 0.00 H new ATOM 0 HG SER A 10 21.128 21.510 21.206 1.00 0.00 H new ATOM 203 N GLN A 11 18.853 24.882 24.497 1.00 0.00 N ATOM 204 CA GLN A 11 17.952 25.974 24.908 1.00 0.00 C ATOM 205 C GLN A 11 18.662 27.045 25.755 1.00 0.00 C ATOM 206 O GLN A 11 18.447 28.232 25.510 1.00 0.00 O ATOM 207 CB GLN A 11 16.713 25.418 25.627 1.00 0.00 C ATOM 208 CG GLN A 11 15.739 26.472 26.202 1.00 0.00 C ATOM 209 CD GLN A 11 15.118 27.418 25.168 1.00 0.00 C ATOM 210 OE1 GLN A 11 13.984 27.257 24.736 1.00 0.00 O ATOM 211 NE2 GLN A 11 15.812 28.447 24.735 1.00 0.00 N ATOM 0 H GLN A 11 18.643 23.983 24.931 1.00 0.00 H new ATOM 0 HA GLN A 11 17.624 26.475 23.997 1.00 0.00 H new ATOM 0 HB2 GLN A 11 16.164 24.786 24.929 1.00 0.00 H new ATOM 0 HB3 GLN A 11 17.047 24.776 26.442 1.00 0.00 H new ATOM 0 HG2 GLN A 11 14.936 25.954 26.726 1.00 0.00 H new ATOM 0 HG3 GLN A 11 16.270 27.068 26.944 1.00 0.00 H new ATOM 0 HE21 GLN A 11 16.759 28.604 25.079 1.00 0.00 H new ATOM 0 HE22 GLN A 11 15.403 29.088 24.055 1.00 0.00 H new ATOM 220 N GLN A 12 19.524 26.680 26.712 1.00 0.00 N ATOM 221 CA GLN A 12 20.317 27.677 27.447 1.00 0.00 C ATOM 222 C GLN A 12 21.171 28.505 26.471 1.00 0.00 C ATOM 223 O GLN A 12 21.190 29.736 26.535 1.00 0.00 O ATOM 224 CB GLN A 12 21.186 26.995 28.518 1.00 0.00 C ATOM 225 CG GLN A 12 20.356 26.526 29.724 1.00 0.00 C ATOM 226 CD GLN A 12 21.186 25.773 30.762 1.00 0.00 C ATOM 227 OE1 GLN A 12 22.030 24.936 30.456 1.00 0.00 O ATOM 228 NE2 GLN A 12 20.994 26.042 32.034 1.00 0.00 N ATOM 0 H GLN A 12 19.690 25.714 26.994 1.00 0.00 H new ATOM 0 HA GLN A 12 19.638 28.359 27.959 1.00 0.00 H new ATOM 0 HB2 GLN A 12 21.699 26.140 28.077 1.00 0.00 H new ATOM 0 HB3 GLN A 12 21.955 27.689 28.856 1.00 0.00 H new ATOM 0 HG2 GLN A 12 19.891 27.391 30.197 1.00 0.00 H new ATOM 0 HG3 GLN A 12 19.549 25.882 29.375 1.00 0.00 H new ATOM 0 HE21 GLN A 12 20.297 26.734 32.309 1.00 0.00 H new ATOM 0 HE22 GLN A 12 21.542 25.558 32.746 1.00 0.00 H new ATOM 237 N LEU A 13 21.788 27.835 25.494 1.00 0.00 N ATOM 238 CA LEU A 13 22.572 28.474 24.438 1.00 0.00 C ATOM 239 C LEU A 13 21.718 29.331 23.485 1.00 0.00 C ATOM 240 O LEU A 13 22.174 30.395 23.090 1.00 0.00 O ATOM 241 CB LEU A 13 23.368 27.390 23.693 1.00 0.00 C ATOM 242 CG LEU A 13 24.434 26.711 24.576 1.00 0.00 C ATOM 243 CD1 LEU A 13 24.921 25.433 23.904 1.00 0.00 C ATOM 244 CD2 LEU A 13 25.646 27.613 24.811 1.00 0.00 C ATOM 0 H LEU A 13 21.755 26.819 25.415 1.00 0.00 H new ATOM 0 HA LEU A 13 23.263 29.180 24.898 1.00 0.00 H new ATOM 0 HB2 LEU A 13 22.678 26.633 23.319 1.00 0.00 H new ATOM 0 HB3 LEU A 13 23.854 27.836 22.825 1.00 0.00 H new ATOM 0 HG LEU A 13 23.964 26.497 25.536 1.00 0.00 H new ATOM 0 HD11 LEU A 13 25.674 24.956 24.531 1.00 0.00 H new ATOM 0 HD12 LEU A 13 24.081 24.752 23.765 1.00 0.00 H new ATOM 0 HD13 LEU A 13 25.357 25.675 22.935 1.00 0.00 H new ATOM 0 HD21 LEU A 13 26.370 27.093 25.438 1.00 0.00 H new ATOM 0 HD22 LEU A 13 26.106 27.861 23.854 1.00 0.00 H new ATOM 0 HD23 LEU A 13 25.327 28.529 25.308 1.00 0.00 H new ATOM 256 N GLN A 14 20.474 28.956 23.174 1.00 0.00 N ATOM 257 CA GLN A 14 19.601 29.681 22.235 1.00 0.00 C ATOM 258 C GLN A 14 19.073 31.044 22.731 1.00 0.00 C ATOM 259 O GLN A 14 18.537 31.804 21.922 1.00 0.00 O ATOM 260 CB GLN A 14 18.447 28.763 21.789 1.00 0.00 C ATOM 261 CG GLN A 14 18.840 27.800 20.657 1.00 0.00 C ATOM 262 CD GLN A 14 18.877 28.495 19.303 1.00 0.00 C ATOM 263 OE1 GLN A 14 17.877 28.630 18.605 1.00 0.00 O ATOM 264 NE2 GLN A 14 20.005 29.009 18.878 1.00 0.00 N ATOM 0 H GLN A 14 20.034 28.126 23.572 1.00 0.00 H new ATOM 0 HA GLN A 14 20.233 29.941 21.386 1.00 0.00 H new ATOM 0 HB2 GLN A 14 18.100 28.184 22.645 1.00 0.00 H new ATOM 0 HB3 GLN A 14 17.609 29.378 21.460 1.00 0.00 H new ATOM 0 HG2 GLN A 14 19.819 27.370 20.870 1.00 0.00 H new ATOM 0 HG3 GLN A 14 18.130 26.974 20.621 1.00 0.00 H new ATOM 0 HE21 GLN A 14 20.852 28.912 19.437 1.00 0.00 H new ATOM 0 HE22 GLN A 14 20.036 29.506 17.988 1.00 0.00 H new ATOM 273 N GLU A 15 19.246 31.400 24.009 1.00 0.00 N ATOM 274 CA GLU A 15 19.098 32.792 24.484 1.00 0.00 C ATOM 275 C GLU A 15 20.451 33.532 24.504 1.00 0.00 C ATOM 276 O GLU A 15 20.536 34.712 24.148 1.00 0.00 O ATOM 277 CB GLU A 15 18.461 32.816 25.886 1.00 0.00 C ATOM 278 CG GLU A 15 17.037 32.239 25.969 1.00 0.00 C ATOM 279 CD GLU A 15 16.017 33.051 25.162 1.00 0.00 C ATOM 280 OE1 GLU A 15 15.589 34.144 25.613 1.00 0.00 O ATOM 281 OE2 GLU A 15 15.600 32.601 24.066 1.00 0.00 O ATOM 0 H GLU A 15 19.492 30.738 24.745 1.00 0.00 H new ATOM 0 HA GLU A 15 18.443 33.311 23.784 1.00 0.00 H new ATOM 0 HB2 GLU A 15 19.102 32.258 26.568 1.00 0.00 H new ATOM 0 HB3 GLU A 15 18.439 33.847 26.240 1.00 0.00 H new ATOM 0 HG2 GLU A 15 17.045 31.211 25.606 1.00 0.00 H new ATOM 0 HG3 GLU A 15 16.724 32.206 27.013 1.00 0.00 H new ATOM 288 N LEU A 16 21.524 32.828 24.886 1.00 0.00 N ATOM 289 CA LEU A 16 22.881 33.366 25.017 1.00 0.00 C ATOM 290 C LEU A 16 23.508 33.717 23.656 1.00 0.00 C ATOM 291 O LEU A 16 23.957 34.845 23.457 1.00 0.00 O ATOM 292 CB LEU A 16 23.741 32.342 25.788 1.00 0.00 C ATOM 293 CG LEU A 16 23.380 32.172 27.275 1.00 0.00 C ATOM 294 CD1 LEU A 16 24.035 30.916 27.854 1.00 0.00 C ATOM 295 CD2 LEU A 16 23.864 33.360 28.110 1.00 0.00 C ATOM 0 H LEU A 16 21.468 31.837 25.120 1.00 0.00 H new ATOM 0 HA LEU A 16 22.836 34.304 25.571 1.00 0.00 H new ATOM 0 HB2 LEU A 16 23.653 31.373 25.296 1.00 0.00 H new ATOM 0 HB3 LEU A 16 24.786 32.642 25.716 1.00 0.00 H new ATOM 0 HG LEU A 16 22.293 32.099 27.322 1.00 0.00 H new ATOM 0 HD11 LEU A 16 23.766 30.817 28.906 1.00 0.00 H new ATOM 0 HD12 LEU A 16 23.688 30.040 27.306 1.00 0.00 H new ATOM 0 HD13 LEU A 16 25.118 30.996 27.763 1.00 0.00 H new ATOM 0 HD21 LEU A 16 23.592 33.206 29.154 1.00 0.00 H new ATOM 0 HD22 LEU A 16 24.947 33.446 28.026 1.00 0.00 H new ATOM 0 HD23 LEU A 16 23.398 34.275 27.745 1.00 0.00 H new ATOM 307 N GLU A 17 23.493 32.791 22.694 1.00 0.00 N ATOM 308 CA GLU A 17 24.062 32.975 21.352 1.00 0.00 C ATOM 309 C GLU A 17 23.238 33.959 20.508 1.00 0.00 C ATOM 310 O GLU A 17 23.807 34.800 19.816 1.00 0.00 O ATOM 311 CB GLU A 17 24.275 31.612 20.656 1.00 0.00 C ATOM 312 CG GLU A 17 23.031 31.019 19.970 1.00 0.00 C ATOM 313 CD GLU A 17 23.237 29.553 19.571 1.00 0.00 C ATOM 314 OE1 GLU A 17 24.126 29.246 18.740 1.00 0.00 O ATOM 315 OE2 GLU A 17 22.489 28.670 20.046 1.00 0.00 O ATOM 0 H GLU A 17 23.076 31.870 22.827 1.00 0.00 H new ATOM 0 HA GLU A 17 25.045 33.434 21.460 1.00 0.00 H new ATOM 0 HB2 GLU A 17 25.062 31.723 19.910 1.00 0.00 H new ATOM 0 HB3 GLU A 17 24.636 30.898 21.396 1.00 0.00 H new ATOM 0 HG2 GLU A 17 22.176 31.095 20.642 1.00 0.00 H new ATOM 0 HG3 GLU A 17 22.792 31.606 19.083 1.00 0.00 H new ATOM 322 N ALA A 18 21.905 33.927 20.635 1.00 0.00 N ATOM 323 CA ALA A 18 21.011 34.871 19.966 1.00 0.00 C ATOM 324 C ALA A 18 21.231 36.311 20.465 1.00 0.00 C ATOM 325 O ALA A 18 21.188 37.255 19.675 1.00 0.00 O ATOM 326 CB ALA A 18 19.566 34.407 20.182 1.00 0.00 C ATOM 0 H ALA A 18 21.417 33.240 21.209 1.00 0.00 H new ATOM 0 HA ALA A 18 21.229 34.886 18.898 1.00 0.00 H new ATOM 0 HB1 ALA A 18 18.884 35.100 19.689 1.00 0.00 H new ATOM 0 HB2 ALA A 18 19.437 33.410 19.761 1.00 0.00 H new ATOM 0 HB3 ALA A 18 19.348 34.381 21.250 1.00 0.00 H new ATOM 332 N THR A 19 21.547 36.484 21.755 1.00 0.00 N ATOM 333 CA THR A 19 21.981 37.779 22.298 1.00 0.00 C ATOM 334 C THR A 19 23.389 38.138 21.820 1.00 0.00 C ATOM 335 O THR A 19 23.592 39.244 21.326 1.00 0.00 O ATOM 336 CB THR A 19 21.897 37.805 23.831 1.00 0.00 C ATOM 337 OG1 THR A 19 20.576 37.506 24.229 1.00 0.00 O ATOM 338 CG2 THR A 19 22.233 39.190 24.389 1.00 0.00 C ATOM 0 H THR A 19 21.510 35.736 22.448 1.00 0.00 H new ATOM 0 HA THR A 19 21.295 38.536 21.918 1.00 0.00 H new ATOM 0 HB THR A 19 22.611 37.075 24.211 1.00 0.00 H new ATOM 0 HG1 THR A 19 20.453 36.534 24.250 1.00 0.00 H new ATOM 0 HG21 THR A 19 22.163 39.171 25.477 1.00 0.00 H new ATOM 0 HG22 THR A 19 23.246 39.465 24.095 1.00 0.00 H new ATOM 0 HG23 THR A 19 21.529 39.922 23.993 1.00 0.00 H new ATOM 346 N PHE A 20 24.354 37.214 21.884 1.00 0.00 N ATOM 347 CA PHE A 20 25.739 37.439 21.445 1.00 0.00 C ATOM 348 C PHE A 20 25.836 37.893 19.977 1.00 0.00 C ATOM 349 O PHE A 20 26.616 38.790 19.665 1.00 0.00 O ATOM 350 CB PHE A 20 26.542 36.151 21.694 1.00 0.00 C ATOM 351 CG PHE A 20 28.004 36.204 21.288 1.00 0.00 C ATOM 352 CD1 PHE A 20 28.888 37.075 21.949 1.00 0.00 C ATOM 353 CD2 PHE A 20 28.487 35.378 20.253 1.00 0.00 C ATOM 354 CE1 PHE A 20 30.235 37.152 21.554 1.00 0.00 C ATOM 355 CE2 PHE A 20 29.842 35.433 19.880 1.00 0.00 C ATOM 356 CZ PHE A 20 30.713 36.331 20.520 1.00 0.00 C ATOM 0 H PHE A 20 24.194 36.274 22.247 1.00 0.00 H new ATOM 0 HA PHE A 20 26.160 38.259 22.026 1.00 0.00 H new ATOM 0 HB2 PHE A 20 26.486 35.908 22.755 1.00 0.00 H new ATOM 0 HB3 PHE A 20 26.062 35.334 21.154 1.00 0.00 H new ATOM 0 HD1 PHE A 20 28.531 37.687 22.764 1.00 0.00 H new ATOM 0 HD2 PHE A 20 27.815 34.702 19.745 1.00 0.00 H new ATOM 0 HE1 PHE A 20 30.903 37.843 22.046 1.00 0.00 H new ATOM 0 HE2 PHE A 20 30.214 34.784 19.101 1.00 0.00 H new ATOM 0 HZ PHE A 20 31.748 36.390 20.217 1.00 0.00 H new ATOM 366 N GLN A 21 24.982 37.366 19.090 1.00 0.00 N ATOM 367 CA GLN A 21 24.908 37.763 17.675 1.00 0.00 C ATOM 368 C GLN A 21 24.288 39.156 17.425 1.00 0.00 C ATOM 369 O GLN A 21 24.230 39.592 16.273 1.00 0.00 O ATOM 370 CB GLN A 21 24.187 36.665 16.866 1.00 0.00 C ATOM 371 CG GLN A 21 24.970 35.344 16.746 1.00 0.00 C ATOM 372 CD GLN A 21 26.171 35.423 15.803 1.00 0.00 C ATOM 373 OE1 GLN A 21 27.118 36.174 16.004 1.00 0.00 O ATOM 374 NE2 GLN A 21 26.193 34.653 14.741 1.00 0.00 N ATOM 0 H GLN A 21 24.311 36.639 19.338 1.00 0.00 H new ATOM 0 HA GLN A 21 25.937 37.864 17.329 1.00 0.00 H new ATOM 0 HB2 GLN A 21 23.223 36.461 17.333 1.00 0.00 H new ATOM 0 HB3 GLN A 21 23.982 37.044 15.865 1.00 0.00 H new ATOM 0 HG2 GLN A 21 25.316 35.046 17.736 1.00 0.00 H new ATOM 0 HG3 GLN A 21 24.295 34.563 16.396 1.00 0.00 H new ATOM 0 HE21 GLN A 21 25.415 34.020 14.554 1.00 0.00 H new ATOM 0 HE22 GLN A 21 26.988 34.687 14.103 1.00 0.00 H new ATOM 383 N ARG A 22 23.852 39.893 18.457 1.00 0.00 N ATOM 384 CA ARG A 22 23.440 41.313 18.351 1.00 0.00 C ATOM 385 C ARG A 22 24.067 42.243 19.397 1.00 0.00 C ATOM 386 O ARG A 22 24.060 43.459 19.205 1.00 0.00 O ATOM 387 CB ARG A 22 21.903 41.420 18.340 1.00 0.00 C ATOM 388 CG ARG A 22 21.255 41.076 19.690 1.00 0.00 C ATOM 389 CD ARG A 22 19.737 41.261 19.640 1.00 0.00 C ATOM 390 NE ARG A 22 19.163 41.204 20.995 1.00 0.00 N ATOM 391 CZ ARG A 22 18.908 42.220 21.799 1.00 0.00 C ATOM 392 NH1 ARG A 22 19.178 43.459 21.509 1.00 0.00 N ATOM 393 NH2 ARG A 22 18.366 41.999 22.955 1.00 0.00 N1+ ATOM 0 H ARG A 22 23.772 39.521 19.403 1.00 0.00 H new ATOM 0 HA ARG A 22 23.836 41.672 17.401 1.00 0.00 H new ATOM 0 HB2 ARG A 22 21.619 42.434 18.058 1.00 0.00 H new ATOM 0 HB3 ARG A 22 21.506 40.753 17.575 1.00 0.00 H new ATOM 0 HG2 ARG A 22 21.490 40.045 19.956 1.00 0.00 H new ATOM 0 HG3 ARG A 22 21.676 41.711 20.470 1.00 0.00 H new ATOM 0 HD2 ARG A 22 19.497 42.218 19.178 1.00 0.00 H new ATOM 0 HD3 ARG A 22 19.291 40.485 19.017 1.00 0.00 H new ATOM 0 HE ARG A 22 18.937 40.276 21.352 1.00 0.00 H new ATOM 0 HH11 ARG A 22 19.612 43.691 20.616 1.00 0.00 H new ATOM 0 HH12 ARG A 22 18.955 44.199 22.175 1.00 0.00 H new ATOM 0 HH21 ARG A 22 18.139 41.046 23.238 1.00 0.00 H new ATOM 0 HH22 ARG A 22 18.166 42.778 23.582 1.00 0.00 H new ATOM 407 N ASN A 23 24.588 41.702 20.495 1.00 0.00 N ATOM 408 CA ASN A 23 25.189 42.421 21.615 1.00 0.00 C ATOM 409 C ASN A 23 26.290 41.545 22.248 1.00 0.00 C ATOM 410 O ASN A 23 26.025 40.749 23.151 1.00 0.00 O ATOM 411 CB ASN A 23 24.064 42.779 22.615 1.00 0.00 C ATOM 412 CG ASN A 23 24.533 43.623 23.789 1.00 0.00 C ATOM 413 OD1 ASN A 23 25.670 44.069 23.864 1.00 0.00 O ATOM 414 ND2 ASN A 23 23.657 43.902 24.723 1.00 0.00 N ATOM 0 H ASN A 23 24.603 40.692 20.635 1.00 0.00 H new ATOM 0 HA ASN A 23 25.664 43.347 21.291 1.00 0.00 H new ATOM 0 HB2 ASN A 23 23.277 43.316 22.085 1.00 0.00 H new ATOM 0 HB3 ASN A 23 23.622 41.858 22.995 1.00 0.00 H new ATOM 0 HD21 ASN A 23 23.923 44.491 25.512 1.00 0.00 H new ATOM 0 HD22 ASN A 23 22.709 43.530 24.661 1.00 0.00 H new ATOM 421 N ARG A 24 27.530 41.676 21.765 1.00 0.00 N ATOM 422 CA ARG A 24 28.704 40.914 22.237 1.00 0.00 C ATOM 423 C ARG A 24 29.193 41.353 23.621 1.00 0.00 C ATOM 424 O ARG A 24 29.924 40.602 24.270 1.00 0.00 O ATOM 425 CB ARG A 24 29.851 41.053 21.222 1.00 0.00 C ATOM 426 CG ARG A 24 29.506 40.514 19.820 1.00 0.00 C ATOM 427 CD ARG A 24 30.598 40.866 18.804 1.00 0.00 C ATOM 428 NE ARG A 24 30.686 42.321 18.573 1.00 0.00 N ATOM 429 CZ ARG A 24 31.651 42.960 17.938 1.00 0.00 C ATOM 430 NH1 ARG A 24 32.702 42.348 17.468 1.00 0.00 N1+ ATOM 431 NH2 ARG A 24 31.585 44.246 17.765 1.00 0.00 N ATOM 0 H ARG A 24 27.757 42.330 21.016 1.00 0.00 H new ATOM 0 HA ARG A 24 28.389 39.874 22.326 1.00 0.00 H new ATOM 0 HB2 ARG A 24 30.126 42.104 21.140 1.00 0.00 H new ATOM 0 HB3 ARG A 24 30.725 40.523 21.600 1.00 0.00 H new ATOM 0 HG2 ARG A 24 29.383 39.432 19.864 1.00 0.00 H new ATOM 0 HG3 ARG A 24 28.553 40.930 19.492 1.00 0.00 H new ATOM 0 HD2 ARG A 24 31.559 40.496 19.161 1.00 0.00 H new ATOM 0 HD3 ARG A 24 30.393 40.360 17.860 1.00 0.00 H new ATOM 0 HE ARG A 24 29.924 42.891 18.941 1.00 0.00 H new ATOM 0 HH11 ARG A 24 32.800 41.340 17.585 1.00 0.00 H new ATOM 0 HH12 ARG A 24 33.426 42.878 16.983 1.00 0.00 H new ATOM 0 HH21 ARG A 24 30.784 44.768 18.121 1.00 0.00 H new ATOM 0 HH22 ARG A 24 32.334 44.734 17.273 1.00 0.00 H new ATOM 445 N TYR A 25 28.794 42.548 24.063 1.00 0.00 N ATOM 446 CA TYR A 25 29.246 43.212 25.292 1.00 0.00 C ATOM 447 C TYR A 25 28.044 43.707 26.139 1.00 0.00 C ATOM 448 O TYR A 25 27.820 44.916 26.252 1.00 0.00 O ATOM 449 CB TYR A 25 30.221 44.342 24.900 1.00 0.00 C ATOM 450 CG TYR A 25 31.273 43.977 23.863 1.00 0.00 C ATOM 451 CD1 TYR A 25 32.304 43.069 24.178 1.00 0.00 C ATOM 452 CD2 TYR A 25 31.211 44.540 22.573 1.00 0.00 C ATOM 453 CE1 TYR A 25 33.264 42.723 23.207 1.00 0.00 C ATOM 454 CE2 TYR A 25 32.177 44.211 21.605 1.00 0.00 C ATOM 455 CZ TYR A 25 33.204 43.298 21.917 1.00 0.00 C ATOM 456 OH TYR A 25 34.128 42.979 20.970 1.00 0.00 O ATOM 0 H TYR A 25 28.113 43.108 23.549 1.00 0.00 H new ATOM 0 HA TYR A 25 29.776 42.508 25.933 1.00 0.00 H new ATOM 0 HB2 TYR A 25 29.640 45.183 24.521 1.00 0.00 H new ATOM 0 HB3 TYR A 25 30.729 44.687 25.800 1.00 0.00 H new ATOM 0 HD1 TYR A 25 32.358 42.637 25.167 1.00 0.00 H new ATOM 0 HD2 TYR A 25 30.417 45.229 22.326 1.00 0.00 H new ATOM 0 HE1 TYR A 25 34.046 42.018 23.448 1.00 0.00 H new ATOM 0 HE2 TYR A 25 32.132 44.658 20.623 1.00 0.00 H new ATOM 0 HH TYR A 25 33.931 43.467 20.143 1.00 0.00 H new ATOM 466 N PRO A 26 27.207 42.807 26.698 1.00 0.00 N ATOM 467 CA PRO A 26 25.983 43.176 27.424 1.00 0.00 C ATOM 468 C PRO A 26 26.245 43.831 28.796 1.00 0.00 C ATOM 469 O PRO A 26 27.387 43.940 29.246 1.00 0.00 O ATOM 470 CB PRO A 26 25.180 41.871 27.535 1.00 0.00 C ATOM 471 CG PRO A 26 26.265 40.797 27.567 1.00 0.00 C ATOM 472 CD PRO A 26 27.315 41.355 26.610 1.00 0.00 C ATOM 0 HA PRO A 26 25.434 43.950 26.888 1.00 0.00 H new ATOM 0 HB2 PRO A 26 24.566 41.851 28.436 1.00 0.00 H new ATOM 0 HB3 PRO A 26 24.507 41.739 26.688 1.00 0.00 H new ATOM 0 HG2 PRO A 26 26.666 40.656 28.571 1.00 0.00 H new ATOM 0 HG3 PRO A 26 25.888 39.830 27.235 1.00 0.00 H new ATOM 0 HD2 PRO A 26 28.314 41.020 26.889 1.00 0.00 H new ATOM 0 HD3 PRO A 26 27.136 41.011 25.591 1.00 0.00 H new ATOM 480 N ASP A 27 25.176 44.275 29.462 1.00 0.00 N ATOM 481 CA ASP A 27 25.182 44.899 30.798 1.00 0.00 C ATOM 482 C ASP A 27 24.649 43.975 31.908 1.00 0.00 C ATOM 483 O ASP A 27 23.863 43.068 31.636 1.00 0.00 O ATOM 484 CB ASP A 27 24.360 46.192 30.759 1.00 0.00 C ATOM 485 CG ASP A 27 22.872 45.936 30.512 1.00 0.00 C ATOM 486 OD1 ASP A 27 22.478 45.788 29.328 1.00 0.00 O ATOM 487 OD2 ASP A 27 22.082 45.909 31.486 1.00 0.00 O ATOM 0 H ASP A 27 24.236 44.209 29.071 1.00 0.00 H new ATOM 0 HA ASP A 27 26.222 45.110 31.045 1.00 0.00 H new ATOM 0 HB2 ASP A 27 24.482 46.724 31.703 1.00 0.00 H new ATOM 0 HB3 ASP A 27 24.748 46.841 29.974 1.00 0.00 H new ATOM 492 N MET A 28 25.024 44.228 33.168 1.00 0.00 N ATOM 493 CA MET A 28 24.666 43.403 34.337 1.00 0.00 C ATOM 494 C MET A 28 23.160 43.168 34.530 1.00 0.00 C ATOM 495 O MET A 28 22.770 42.108 35.026 1.00 0.00 O ATOM 496 CB MET A 28 25.306 43.985 35.617 1.00 0.00 C ATOM 497 CG MET A 28 24.551 45.150 36.280 1.00 0.00 C ATOM 498 SD MET A 28 24.197 46.589 35.234 1.00 0.00 S ATOM 499 CE MET A 28 25.831 47.359 35.154 1.00 0.00 C ATOM 0 H MET A 28 25.600 45.033 33.413 1.00 0.00 H new ATOM 0 HA MET A 28 25.074 42.413 34.133 1.00 0.00 H new ATOM 0 HB2 MET A 28 25.406 43.181 36.347 1.00 0.00 H new ATOM 0 HB3 MET A 28 26.314 44.323 35.374 1.00 0.00 H new ATOM 0 HG2 MET A 28 23.606 44.768 36.665 1.00 0.00 H new ATOM 0 HG3 MET A 28 25.132 45.488 37.138 1.00 0.00 H new ATOM 0 HE1 MET A 28 25.779 48.260 34.543 1.00 0.00 H new ATOM 0 HE2 MET A 28 26.160 47.621 36.160 1.00 0.00 H new ATOM 0 HE3 MET A 28 26.541 46.661 34.710 1.00 0.00 H new ATOM 509 N SER A 29 22.305 44.113 34.127 1.00 0.00 N ATOM 510 CA SER A 29 20.851 43.961 34.244 1.00 0.00 C ATOM 511 C SER A 29 20.291 43.077 33.119 1.00 0.00 C ATOM 512 O SER A 29 19.482 42.183 33.362 1.00 0.00 O ATOM 513 CB SER A 29 20.173 45.329 34.312 1.00 0.00 C ATOM 514 OG SER A 29 18.981 45.210 35.061 1.00 0.00 O ATOM 0 H SER A 29 22.598 44.998 33.714 1.00 0.00 H new ATOM 0 HA SER A 29 20.628 43.446 35.178 1.00 0.00 H new ATOM 0 HB2 SER A 29 20.839 46.057 34.775 1.00 0.00 H new ATOM 0 HB3 SER A 29 19.953 45.692 33.308 1.00 0.00 H new ATOM 0 HG SER A 29 18.538 46.083 35.112 1.00 0.00 H new ATOM 520 N THR A 30 20.809 43.218 31.896 1.00 0.00 N ATOM 521 CA THR A 30 20.516 42.290 30.787 1.00 0.00 C ATOM 522 C THR A 30 21.046 40.880 31.070 1.00 0.00 C ATOM 523 O THR A 30 20.350 39.897 30.812 1.00 0.00 O ATOM 524 CB THR A 30 21.091 42.843 29.475 1.00 0.00 C ATOM 525 OG1 THR A 30 20.426 44.050 29.165 1.00 0.00 O ATOM 526 CG2 THR A 30 20.907 41.912 28.277 1.00 0.00 C ATOM 0 H THR A 30 21.443 43.975 31.641 1.00 0.00 H new ATOM 0 HA THR A 30 19.433 42.209 30.691 1.00 0.00 H new ATOM 0 HB THR A 30 22.161 42.970 29.640 1.00 0.00 H new ATOM 0 HG1 THR A 30 21.086 44.742 28.953 1.00 0.00 H new ATOM 0 HG21 THR A 30 21.339 42.373 27.389 1.00 0.00 H new ATOM 0 HG22 THR A 30 21.407 40.963 28.473 1.00 0.00 H new ATOM 0 HG23 THR A 30 19.844 41.735 28.114 1.00 0.00 H new ATOM 534 N ARG A 31 22.245 40.760 31.656 1.00 0.00 N ATOM 535 CA ARG A 31 22.835 39.469 32.039 1.00 0.00 C ATOM 536 C ARG A 31 22.024 38.758 33.129 1.00 0.00 C ATOM 537 O ARG A 31 21.888 37.542 33.047 1.00 0.00 O ATOM 538 CB ARG A 31 24.313 39.638 32.446 1.00 0.00 C ATOM 539 CG ARG A 31 25.253 39.985 31.276 1.00 0.00 C ATOM 540 CD ARG A 31 26.743 39.833 31.633 1.00 0.00 C ATOM 541 NE ARG A 31 27.142 40.603 32.828 1.00 0.00 N ATOM 542 CZ ARG A 31 27.554 41.854 32.909 1.00 0.00 C ATOM 543 NH1 ARG A 31 27.755 42.640 31.901 1.00 0.00 N ATOM 544 NH2 ARG A 31 27.785 42.360 34.075 1.00 0.00 N1+ ATOM 0 H ARG A 31 22.837 41.560 31.879 1.00 0.00 H new ATOM 0 HA ARG A 31 22.800 38.825 31.161 1.00 0.00 H new ATOM 0 HB2 ARG A 31 24.384 40.423 33.199 1.00 0.00 H new ATOM 0 HB3 ARG A 31 24.658 38.715 32.913 1.00 0.00 H new ATOM 0 HG2 ARG A 31 25.021 39.341 30.428 1.00 0.00 H new ATOM 0 HG3 ARG A 31 25.064 41.010 30.958 1.00 0.00 H new ATOM 0 HD2 ARG A 31 26.963 38.779 31.799 1.00 0.00 H new ATOM 0 HD3 ARG A 31 27.347 40.155 30.784 1.00 0.00 H new ATOM 0 HE ARG A 31 27.092 40.098 33.713 1.00 0.00 H new ATOM 0 HH11 ARG A 31 27.593 42.304 30.952 1.00 0.00 H new ATOM 0 HH12 ARG A 31 28.075 43.596 32.056 1.00 0.00 H new ATOM 0 HH21 ARG A 31 27.648 41.794 34.913 1.00 0.00 H new ATOM 0 HH22 ARG A 31 28.104 43.325 34.158 1.00 0.00 H new ATOM 558 N GLU A 32 21.435 39.469 34.099 1.00 0.00 N ATOM 559 CA GLU A 32 20.549 38.825 35.086 1.00 0.00 C ATOM 560 C GLU A 32 19.166 38.448 34.527 1.00 0.00 C ATOM 561 O GLU A 32 18.599 37.452 34.969 1.00 0.00 O ATOM 562 CB GLU A 32 20.426 39.619 36.396 1.00 0.00 C ATOM 563 CG GLU A 32 19.496 40.833 36.346 1.00 0.00 C ATOM 564 CD GLU A 32 19.245 41.379 37.746 1.00 0.00 C ATOM 565 OE1 GLU A 32 18.289 40.923 38.417 1.00 0.00 O ATOM 566 OE2 GLU A 32 20.015 42.246 38.219 1.00 0.00 O ATOM 0 H GLU A 32 21.551 40.475 34.224 1.00 0.00 H new ATOM 0 HA GLU A 32 21.050 37.887 35.325 1.00 0.00 H new ATOM 0 HB2 GLU A 32 20.074 38.945 37.177 1.00 0.00 H new ATOM 0 HB3 GLU A 32 21.420 39.956 36.691 1.00 0.00 H new ATOM 0 HG2 GLU A 32 19.937 41.610 35.721 1.00 0.00 H new ATOM 0 HG3 GLU A 32 18.549 40.553 35.885 1.00 0.00 H new ATOM 573 N GLU A 33 18.622 39.179 33.547 1.00 0.00 N ATOM 574 CA GLU A 33 17.365 38.790 32.885 1.00 0.00 C ATOM 575 C GLU A 33 17.549 37.498 32.076 1.00 0.00 C ATOM 576 O GLU A 33 16.785 36.548 32.242 1.00 0.00 O ATOM 577 CB GLU A 33 16.833 39.935 32.006 1.00 0.00 C ATOM 578 CG GLU A 33 16.217 41.057 32.853 1.00 0.00 C ATOM 579 CD GLU A 33 15.751 42.231 31.984 1.00 0.00 C ATOM 580 OE1 GLU A 33 14.617 42.192 31.455 1.00 0.00 O ATOM 581 OE2 GLU A 33 16.486 43.237 31.844 1.00 0.00 O ATOM 0 H GLU A 33 19.030 40.044 33.193 1.00 0.00 H new ATOM 0 HA GLU A 33 16.620 38.592 33.656 1.00 0.00 H new ATOM 0 HB2 GLU A 33 17.646 40.339 31.402 1.00 0.00 H new ATOM 0 HB3 GLU A 33 16.085 39.547 31.315 1.00 0.00 H new ATOM 0 HG2 GLU A 33 15.372 40.664 33.418 1.00 0.00 H new ATOM 0 HG3 GLU A 33 16.950 41.410 33.579 1.00 0.00 H new ATOM 588 N ILE A 34 18.630 37.400 31.294 1.00 0.00 N ATOM 589 CA ILE A 34 18.992 36.167 30.574 1.00 0.00 C ATOM 590 C ILE A 34 19.272 35.014 31.553 1.00 0.00 C ATOM 591 O ILE A 34 18.948 33.860 31.257 1.00 0.00 O ATOM 592 CB ILE A 34 20.172 36.446 29.614 1.00 0.00 C ATOM 593 CG1 ILE A 34 19.728 37.445 28.517 1.00 0.00 C ATOM 594 CG2 ILE A 34 20.685 35.148 28.959 1.00 0.00 C ATOM 595 CD1 ILE A 34 20.888 38.039 27.715 1.00 0.00 C ATOM 0 H ILE A 34 19.280 38.171 31.140 1.00 0.00 H new ATOM 0 HA ILE A 34 18.148 35.844 29.965 1.00 0.00 H new ATOM 0 HB ILE A 34 20.987 36.875 30.197 1.00 0.00 H new ATOM 0 HG12 ILE A 34 19.047 36.939 27.833 1.00 0.00 H new ATOM 0 HG13 ILE A 34 19.168 38.256 28.983 1.00 0.00 H new ATOM 0 HG21 ILE A 34 21.514 35.381 28.291 1.00 0.00 H new ATOM 0 HG22 ILE A 34 21.025 34.460 29.733 1.00 0.00 H new ATOM 0 HG23 ILE A 34 19.879 34.685 28.390 1.00 0.00 H new ATOM 0 HD11 ILE A 34 20.497 38.729 26.967 1.00 0.00 H new ATOM 0 HD12 ILE A 34 21.558 38.575 28.387 1.00 0.00 H new ATOM 0 HD13 ILE A 34 21.436 37.238 27.219 1.00 0.00 H new ATOM 607 N ALA A 35 19.793 35.308 32.749 1.00 0.00 N ATOM 608 CA ALA A 35 19.963 34.319 33.809 1.00 0.00 C ATOM 609 C ALA A 35 18.623 33.743 34.317 1.00 0.00 C ATOM 610 O ALA A 35 18.571 32.548 34.610 1.00 0.00 O ATOM 611 CB ALA A 35 20.799 34.934 34.934 1.00 0.00 C ATOM 0 H ALA A 35 20.109 36.243 33.006 1.00 0.00 H new ATOM 0 HA ALA A 35 20.495 33.461 33.399 1.00 0.00 H new ATOM 0 HB1 ALA A 35 20.931 34.202 35.731 1.00 0.00 H new ATOM 0 HB2 ALA A 35 21.774 35.227 34.544 1.00 0.00 H new ATOM 0 HB3 ALA A 35 20.288 35.812 35.329 1.00 0.00 H new ATOM 617 N VAL A 36 17.525 34.518 34.337 1.00 0.00 N ATOM 618 CA VAL A 36 16.174 33.980 34.622 1.00 0.00 C ATOM 619 C VAL A 36 15.751 33.000 33.526 1.00 0.00 C ATOM 620 O VAL A 36 15.328 31.882 33.824 1.00 0.00 O ATOM 621 CB VAL A 36 15.085 35.072 34.764 1.00 0.00 C ATOM 622 CG1 VAL A 36 13.771 34.465 35.277 1.00 0.00 C ATOM 623 CG2 VAL A 36 15.466 36.188 35.739 1.00 0.00 C ATOM 0 H VAL A 36 17.542 35.522 34.159 1.00 0.00 H new ATOM 0 HA VAL A 36 16.254 33.476 35.585 1.00 0.00 H new ATOM 0 HB VAL A 36 14.975 35.493 33.765 1.00 0.00 H new ATOM 0 HG11 VAL A 36 13.020 35.249 35.370 1.00 0.00 H new ATOM 0 HG12 VAL A 36 13.421 33.708 34.575 1.00 0.00 H new ATOM 0 HG13 VAL A 36 13.938 34.006 36.251 1.00 0.00 H new ATOM 0 HG21 VAL A 36 14.658 36.918 35.790 1.00 0.00 H new ATOM 0 HG22 VAL A 36 15.635 35.764 36.729 1.00 0.00 H new ATOM 0 HG23 VAL A 36 16.377 36.678 35.394 1.00 0.00 H new ATOM 633 N TRP A 37 15.902 33.382 32.254 1.00 0.00 N ATOM 634 CA TRP A 37 15.438 32.582 31.108 1.00 0.00 C ATOM 635 C TRP A 37 16.189 31.252 30.954 1.00 0.00 C ATOM 636 O TRP A 37 15.628 30.290 30.426 1.00 0.00 O ATOM 637 CB TRP A 37 15.548 33.414 29.821 1.00 0.00 C ATOM 638 CG TRP A 37 15.037 34.828 29.877 1.00 0.00 C ATOM 639 CD1 TRP A 37 15.543 35.857 29.156 1.00 0.00 C ATOM 640 CD2 TRP A 37 13.975 35.412 30.707 1.00 0.00 C ATOM 641 NE1 TRP A 37 14.910 37.030 29.513 1.00 0.00 N ATOM 642 CE2 TRP A 37 13.985 36.826 30.512 1.00 0.00 C ATOM 643 CE3 TRP A 37 13.021 34.909 31.625 1.00 0.00 C ATOM 644 CZ2 TRP A 37 13.165 37.698 31.240 1.00 0.00 C ATOM 645 CZ3 TRP A 37 12.170 35.773 32.341 1.00 0.00 C ATOM 646 CH2 TRP A 37 12.253 37.165 32.165 1.00 0.00 C ATOM 0 H TRP A 37 16.351 34.258 31.986 1.00 0.00 H new ATOM 0 HA TRP A 37 14.397 32.322 31.298 1.00 0.00 H new ATOM 0 HB2 TRP A 37 16.597 33.444 29.525 1.00 0.00 H new ATOM 0 HB3 TRP A 37 15.009 32.890 29.032 1.00 0.00 H new ATOM 0 HD1 TRP A 37 16.323 35.772 28.414 1.00 0.00 H new ATOM 0 HE1 TRP A 37 15.104 37.937 29.089 1.00 0.00 H new ATOM 0 HE3 TRP A 37 12.945 33.843 31.779 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 13.233 38.766 31.092 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 11.448 35.363 33.031 1.00 0.00 H new ATOM 0 HH2 TRP A 37 11.617 37.823 32.739 1.00 0.00 H new ATOM 657 N THR A 38 17.436 31.195 31.431 1.00 0.00 N ATOM 658 CA THR A 38 18.359 30.049 31.305 1.00 0.00 C ATOM 659 C THR A 38 18.622 29.301 32.623 1.00 0.00 C ATOM 660 O THR A 38 19.325 28.292 32.622 1.00 0.00 O ATOM 661 CB THR A 38 19.690 30.508 30.684 1.00 0.00 C ATOM 662 OG1 THR A 38 20.285 31.512 31.474 1.00 0.00 O ATOM 663 CG2 THR A 38 19.516 31.090 29.279 1.00 0.00 C ATOM 0 H THR A 38 17.853 31.976 31.938 1.00 0.00 H new ATOM 0 HA THR A 38 17.860 29.335 30.651 1.00 0.00 H new ATOM 0 HB THR A 38 20.315 29.616 30.632 1.00 0.00 H new ATOM 0 HG1 THR A 38 19.755 32.334 31.412 1.00 0.00 H new ATOM 0 HG21 THR A 38 20.487 31.397 28.890 1.00 0.00 H new ATOM 0 HG22 THR A 38 19.085 30.334 28.623 1.00 0.00 H new ATOM 0 HG23 THR A 38 18.853 31.954 29.323 1.00 0.00 H new ATOM 671 N ASN A 39 18.056 29.763 33.745 1.00 0.00 N ATOM 672 CA ASN A 39 18.318 29.275 35.107 1.00 0.00 C ATOM 673 C ASN A 39 19.808 29.317 35.524 1.00 0.00 C ATOM 674 O ASN A 39 20.330 28.397 36.163 1.00 0.00 O ATOM 675 CB ASN A 39 17.609 27.927 35.334 1.00 0.00 C ATOM 676 CG ASN A 39 17.425 27.637 36.814 1.00 0.00 C ATOM 677 OD1 ASN A 39 16.704 28.351 37.498 1.00 0.00 O ATOM 678 ND2 ASN A 39 18.035 26.609 37.351 1.00 0.00 N ATOM 0 H ASN A 39 17.373 30.520 33.729 1.00 0.00 H new ATOM 0 HA ASN A 39 17.873 29.983 35.806 1.00 0.00 H new ATOM 0 HB2 ASN A 39 16.637 27.938 34.841 1.00 0.00 H new ATOM 0 HB3 ASN A 39 18.190 27.127 34.875 1.00 0.00 H new ATOM 0 HD21 ASN A 39 17.909 26.402 38.342 1.00 0.00 H new ATOM 0 HD22 ASN A 39 18.635 26.016 36.778 1.00 0.00 H new ATOM 685 N LEU A 40 20.493 30.401 35.162 1.00 0.00 N ATOM 686 CA LEU A 40 21.854 30.758 35.587 1.00 0.00 C ATOM 687 C LEU A 40 21.795 31.845 36.688 1.00 0.00 C ATOM 688 O LEU A 40 20.723 32.182 37.193 1.00 0.00 O ATOM 689 CB LEU A 40 22.649 31.195 34.328 1.00 0.00 C ATOM 690 CG LEU A 40 23.449 30.075 33.634 1.00 0.00 C ATOM 691 CD1 LEU A 40 22.584 28.926 33.123 1.00 0.00 C ATOM 692 CD2 LEU A 40 24.200 30.668 32.438 1.00 0.00 C ATOM 0 H LEU A 40 20.095 31.095 34.529 1.00 0.00 H new ATOM 0 HA LEU A 40 22.372 29.909 36.033 1.00 0.00 H new ATOM 0 HB2 LEU A 40 21.951 31.621 33.607 1.00 0.00 H new ATOM 0 HB3 LEU A 40 23.339 31.990 34.612 1.00 0.00 H new ATOM 0 HG LEU A 40 24.123 29.667 34.387 1.00 0.00 H new ATOM 0 HD11 LEU A 40 23.217 28.177 32.647 1.00 0.00 H new ATOM 0 HD12 LEU A 40 22.051 28.472 33.959 1.00 0.00 H new ATOM 0 HD13 LEU A 40 21.865 29.307 32.398 1.00 0.00 H new ATOM 0 HD21 LEU A 40 24.769 29.883 31.940 1.00 0.00 H new ATOM 0 HD22 LEU A 40 23.485 31.098 31.737 1.00 0.00 H new ATOM 0 HD23 LEU A 40 24.881 31.445 32.785 1.00 0.00 H new ATOM 704 N THR A 41 22.946 32.433 37.023 1.00 0.00 N ATOM 705 CA THR A 41 23.058 33.755 37.672 1.00 0.00 C ATOM 706 C THR A 41 23.813 34.737 36.762 1.00 0.00 C ATOM 707 O THR A 41 24.512 34.300 35.845 1.00 0.00 O ATOM 708 CB THR A 41 23.753 33.670 39.039 1.00 0.00 C ATOM 709 OG1 THR A 41 25.048 33.130 38.906 1.00 0.00 O ATOM 710 CG2 THR A 41 22.996 32.796 40.037 1.00 0.00 C ATOM 0 H THR A 41 23.852 31.998 36.849 1.00 0.00 H new ATOM 0 HA THR A 41 22.044 34.119 37.837 1.00 0.00 H new ATOM 0 HB THR A 41 23.786 34.693 39.415 1.00 0.00 H new ATOM 0 HG1 THR A 41 25.476 33.085 39.787 1.00 0.00 H new ATOM 0 HG21 THR A 41 23.535 32.774 40.984 1.00 0.00 H new ATOM 0 HG22 THR A 41 21.999 33.206 40.197 1.00 0.00 H new ATOM 0 HG23 THR A 41 22.913 31.783 39.644 1.00 0.00 H new ATOM 718 N GLU A 42 23.718 36.052 37.008 1.00 0.00 N ATOM 719 CA GLU A 42 24.457 37.090 36.252 1.00 0.00 C ATOM 720 C GLU A 42 25.944 36.758 36.091 1.00 0.00 C ATOM 721 O GLU A 42 26.467 36.838 34.980 1.00 0.00 O ATOM 722 CB GLU A 42 24.305 38.457 36.946 1.00 0.00 C ATOM 723 CG GLU A 42 25.023 39.639 36.257 1.00 0.00 C ATOM 724 CD GLU A 42 26.539 39.753 36.510 1.00 0.00 C ATOM 725 OE1 GLU A 42 26.998 39.630 37.670 1.00 0.00 O ATOM 726 OE2 GLU A 42 27.307 40.052 35.565 1.00 0.00 O ATOM 0 H GLU A 42 23.123 36.435 37.742 1.00 0.00 H new ATOM 0 HA GLU A 42 24.022 37.125 35.253 1.00 0.00 H new ATOM 0 HB2 GLU A 42 23.243 38.692 37.017 1.00 0.00 H new ATOM 0 HB3 GLU A 42 24.682 38.371 37.965 1.00 0.00 H new ATOM 0 HG2 GLU A 42 24.860 39.560 35.182 1.00 0.00 H new ATOM 0 HG3 GLU A 42 24.550 40.565 36.584 1.00 0.00 H new ATOM 733 N ALA A 43 26.606 36.338 37.174 1.00 0.00 N ATOM 734 CA ALA A 43 28.004 35.926 37.152 1.00 0.00 C ATOM 735 C ALA A 43 28.249 34.789 36.145 1.00 0.00 C ATOM 736 O ALA A 43 29.138 34.897 35.304 1.00 0.00 O ATOM 737 CB ALA A 43 28.409 35.526 38.576 1.00 0.00 C ATOM 0 H ALA A 43 26.178 36.276 38.098 1.00 0.00 H new ATOM 0 HA ALA A 43 28.625 36.757 36.817 1.00 0.00 H new ATOM 0 HB1 ALA A 43 29.453 35.214 38.583 1.00 0.00 H new ATOM 0 HB2 ALA A 43 28.281 36.378 39.244 1.00 0.00 H new ATOM 0 HB3 ALA A 43 27.781 34.702 38.915 1.00 0.00 H new ATOM 743 N ARG A 44 27.417 33.737 36.139 1.00 0.00 N ATOM 744 CA ARG A 44 27.550 32.614 35.192 1.00 0.00 C ATOM 745 C ARG A 44 27.275 33.021 33.743 1.00 0.00 C ATOM 746 O ARG A 44 27.970 32.543 32.850 1.00 0.00 O ATOM 747 CB ARG A 44 26.660 31.437 35.616 1.00 0.00 C ATOM 748 CG ARG A 44 27.032 30.831 36.978 1.00 0.00 C ATOM 749 CD ARG A 44 28.453 30.247 37.030 1.00 0.00 C ATOM 750 NE ARG A 44 28.714 29.590 38.323 1.00 0.00 N ATOM 751 CZ ARG A 44 28.286 28.403 38.708 1.00 0.00 C ATOM 752 NH1 ARG A 44 27.560 27.633 37.958 1.00 0.00 N ATOM 753 NH2 ARG A 44 28.571 27.959 39.893 1.00 0.00 N1+ ATOM 0 H ARG A 44 26.635 33.638 36.787 1.00 0.00 H new ATOM 0 HA ARG A 44 28.591 32.294 35.227 1.00 0.00 H new ATOM 0 HB2 ARG A 44 25.623 31.773 35.650 1.00 0.00 H new ATOM 0 HB3 ARG A 44 26.718 30.658 34.855 1.00 0.00 H new ATOM 0 HG2 ARG A 44 26.937 31.599 37.745 1.00 0.00 H new ATOM 0 HG3 ARG A 44 26.317 30.045 37.223 1.00 0.00 H new ATOM 0 HD2 ARG A 44 28.583 29.528 36.221 1.00 0.00 H new ATOM 0 HD3 ARG A 44 29.181 31.042 36.870 1.00 0.00 H new ATOM 0 HE ARG A 44 29.286 30.107 38.991 1.00 0.00 H new ATOM 0 HH11 ARG A 44 27.294 27.937 37.021 1.00 0.00 H new ATOM 0 HH12 ARG A 44 27.255 26.723 38.305 1.00 0.00 H new ATOM 0 HH21 ARG A 44 29.128 28.528 40.531 1.00 0.00 H new ATOM 0 HH22 ARG A 44 28.238 27.041 40.187 1.00 0.00 H new ATOM 767 N VAL A 45 26.340 33.946 33.501 1.00 0.00 N ATOM 768 CA VAL A 45 26.114 34.529 32.162 1.00 0.00 C ATOM 769 C VAL A 45 27.327 35.356 31.714 1.00 0.00 C ATOM 770 O VAL A 45 27.771 35.229 30.574 1.00 0.00 O ATOM 771 CB VAL A 45 24.813 35.362 32.127 1.00 0.00 C ATOM 772 CG1 VAL A 45 24.610 36.083 30.787 1.00 0.00 C ATOM 773 CG2 VAL A 45 23.592 34.461 32.350 1.00 0.00 C ATOM 0 H VAL A 45 25.718 34.314 34.220 1.00 0.00 H new ATOM 0 HA VAL A 45 25.993 33.710 31.453 1.00 0.00 H new ATOM 0 HB VAL A 45 24.910 36.102 32.921 1.00 0.00 H new ATOM 0 HG11 VAL A 45 23.681 36.653 30.818 1.00 0.00 H new ATOM 0 HG12 VAL A 45 25.445 36.760 30.608 1.00 0.00 H new ATOM 0 HG13 VAL A 45 24.559 35.349 29.983 1.00 0.00 H new ATOM 0 HG21 VAL A 45 22.685 35.064 32.322 1.00 0.00 H new ATOM 0 HG22 VAL A 45 23.549 33.705 31.566 1.00 0.00 H new ATOM 0 HG23 VAL A 45 23.673 33.972 33.321 1.00 0.00 H new ATOM 783 N ARG A 46 27.924 36.153 32.608 1.00 0.00 N ATOM 784 CA ARG A 46 29.146 36.932 32.340 1.00 0.00 C ATOM 785 C ARG A 46 30.343 36.027 32.020 1.00 0.00 C ATOM 786 O ARG A 46 31.065 36.286 31.056 1.00 0.00 O ATOM 787 CB ARG A 46 29.429 37.816 33.564 1.00 0.00 C ATOM 788 CG ARG A 46 30.336 39.011 33.244 1.00 0.00 C ATOM 789 CD ARG A 46 31.058 39.518 34.495 1.00 0.00 C ATOM 790 NE ARG A 46 30.182 39.712 35.669 1.00 0.00 N ATOM 791 CZ ARG A 46 30.613 39.823 36.913 1.00 0.00 C ATOM 792 NH1 ARG A 46 31.880 39.939 37.199 1.00 0.00 N ATOM 793 NH2 ARG A 46 29.767 39.811 37.897 1.00 0.00 N1+ ATOM 0 H ARG A 46 27.568 36.279 33.555 1.00 0.00 H new ATOM 0 HA ARG A 46 28.991 37.554 31.458 1.00 0.00 H new ATOM 0 HB2 ARG A 46 28.485 38.182 33.967 1.00 0.00 H new ATOM 0 HB3 ARG A 46 29.895 37.211 34.342 1.00 0.00 H new ATOM 0 HG2 ARG A 46 31.070 38.721 32.492 1.00 0.00 H new ATOM 0 HG3 ARG A 46 29.740 39.817 32.815 1.00 0.00 H new ATOM 0 HD2 ARG A 46 31.845 38.811 34.757 1.00 0.00 H new ATOM 0 HD3 ARG A 46 31.545 40.464 34.260 1.00 0.00 H new ATOM 0 HE ARG A 46 29.176 39.764 35.508 1.00 0.00 H new ATOM 0 HH11 ARG A 46 32.573 39.946 36.451 1.00 0.00 H new ATOM 0 HH12 ARG A 46 32.178 40.023 38.171 1.00 0.00 H new ATOM 0 HH21 ARG A 46 28.769 39.716 37.710 1.00 0.00 H new ATOM 0 HH22 ARG A 46 30.100 39.897 38.857 1.00 0.00 H new ATOM 807 N VAL A 47 30.506 34.944 32.785 1.00 0.00 N ATOM 808 CA VAL A 47 31.509 33.888 32.562 1.00 0.00 C ATOM 809 C VAL A 47 31.297 33.202 31.212 1.00 0.00 C ATOM 810 O VAL A 47 32.255 33.051 30.455 1.00 0.00 O ATOM 811 CB VAL A 47 31.504 32.879 33.728 1.00 0.00 C ATOM 812 CG1 VAL A 47 32.343 31.626 33.456 1.00 0.00 C ATOM 813 CG2 VAL A 47 32.088 33.542 34.980 1.00 0.00 C ATOM 0 H VAL A 47 29.926 34.768 33.605 1.00 0.00 H new ATOM 0 HA VAL A 47 32.495 34.351 32.532 1.00 0.00 H new ATOM 0 HB VAL A 47 30.464 32.579 33.858 1.00 0.00 H new ATOM 0 HG11 VAL A 47 32.294 30.961 34.318 1.00 0.00 H new ATOM 0 HG12 VAL A 47 31.954 31.111 32.578 1.00 0.00 H new ATOM 0 HG13 VAL A 47 33.379 31.914 33.278 1.00 0.00 H new ATOM 0 HG21 VAL A 47 32.085 32.829 35.804 1.00 0.00 H new ATOM 0 HG22 VAL A 47 33.111 33.860 34.780 1.00 0.00 H new ATOM 0 HG23 VAL A 47 31.484 34.409 35.248 1.00 0.00 H new ATOM 823 N TRP A 48 30.053 32.870 30.855 1.00 0.00 N ATOM 824 CA TRP A 48 29.747 32.310 29.538 1.00 0.00 C ATOM 825 C TRP A 48 30.126 33.271 28.406 1.00 0.00 C ATOM 826 O TRP A 48 30.782 32.852 27.455 1.00 0.00 O ATOM 827 CB TRP A 48 28.274 31.906 29.437 1.00 0.00 C ATOM 828 CG TRP A 48 27.961 31.199 28.155 1.00 0.00 C ATOM 829 CD1 TRP A 48 28.001 29.859 27.983 1.00 0.00 C ATOM 830 CD2 TRP A 48 27.655 31.761 26.836 1.00 0.00 C ATOM 831 NE1 TRP A 48 27.755 29.555 26.662 1.00 0.00 N ATOM 832 CE2 TRP A 48 27.523 30.685 25.908 1.00 0.00 C ATOM 833 CE3 TRP A 48 27.491 33.067 26.322 1.00 0.00 C ATOM 834 CZ2 TRP A 48 27.230 30.893 24.551 1.00 0.00 C ATOM 835 CZ3 TRP A 48 27.213 33.290 24.959 1.00 0.00 C ATOM 836 CH2 TRP A 48 27.070 32.205 24.076 1.00 0.00 C ATOM 0 H TRP A 48 29.241 32.980 31.462 1.00 0.00 H new ATOM 0 HA TRP A 48 30.355 31.413 29.423 1.00 0.00 H new ATOM 0 HB2 TRP A 48 28.019 31.259 30.277 1.00 0.00 H new ATOM 0 HB3 TRP A 48 27.650 32.796 29.519 1.00 0.00 H new ATOM 0 HD1 TRP A 48 28.196 29.137 28.762 1.00 0.00 H new ATOM 0 HE1 TRP A 48 27.746 28.607 26.287 1.00 0.00 H new ATOM 0 HE3 TRP A 48 27.581 33.912 26.988 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 27.129 30.053 23.880 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 27.109 34.300 24.590 1.00 0.00 H new ATOM 0 HH2 TRP A 48 26.838 32.380 23.036 1.00 0.00 H new ATOM 847 N PHE A 49 29.792 34.563 28.518 1.00 0.00 N ATOM 848 CA PHE A 49 30.124 35.561 27.492 1.00 0.00 C ATOM 849 C PHE A 49 31.640 35.714 27.290 1.00 0.00 C ATOM 850 O PHE A 49 32.100 35.693 26.144 1.00 0.00 O ATOM 851 CB PHE A 49 29.445 36.907 27.810 1.00 0.00 C ATOM 852 CG PHE A 49 28.151 37.123 27.045 1.00 0.00 C ATOM 853 CD1 PHE A 49 26.954 36.513 27.471 1.00 0.00 C ATOM 854 CD2 PHE A 49 28.149 37.908 25.876 1.00 0.00 C ATOM 855 CE1 PHE A 49 25.772 36.671 26.725 1.00 0.00 C ATOM 856 CE2 PHE A 49 26.963 38.076 25.139 1.00 0.00 C ATOM 857 CZ PHE A 49 25.777 37.449 25.556 1.00 0.00 C ATOM 0 H PHE A 49 29.287 34.945 29.318 1.00 0.00 H new ATOM 0 HA PHE A 49 29.731 35.200 26.542 1.00 0.00 H new ATOM 0 HB2 PHE A 49 29.240 36.959 28.879 1.00 0.00 H new ATOM 0 HB3 PHE A 49 30.136 37.718 27.578 1.00 0.00 H new ATOM 0 HD1 PHE A 49 26.944 35.921 28.375 1.00 0.00 H new ATOM 0 HD2 PHE A 49 29.061 38.382 25.544 1.00 0.00 H new ATOM 0 HE1 PHE A 49 24.860 36.194 27.052 1.00 0.00 H new ATOM 0 HE2 PHE A 49 26.964 38.689 24.250 1.00 0.00 H new ATOM 0 HZ PHE A 49 24.871 37.565 24.979 1.00 0.00 H new ATOM 867 N LYS A 50 32.439 35.793 28.368 1.00 0.00 N ATOM 868 CA LYS A 50 33.906 35.847 28.229 1.00 0.00 C ATOM 869 C LYS A 50 34.492 34.534 27.693 1.00 0.00 C ATOM 870 O LYS A 50 35.367 34.586 26.835 1.00 0.00 O ATOM 871 CB LYS A 50 34.595 36.397 29.495 1.00 0.00 C ATOM 872 CG LYS A 50 34.570 35.488 30.731 1.00 0.00 C ATOM 873 CD LYS A 50 35.068 36.196 32.006 1.00 0.00 C ATOM 874 CE LYS A 50 36.561 36.560 31.963 1.00 0.00 C ATOM 875 NZ LYS A 50 36.919 37.534 33.022 1.00 0.00 N1+ ATOM 0 H LYS A 50 32.102 35.821 29.330 1.00 0.00 H new ATOM 0 HA LYS A 50 34.134 36.580 27.455 1.00 0.00 H new ATOM 0 HB2 LYS A 50 35.635 36.615 29.251 1.00 0.00 H new ATOM 0 HB3 LYS A 50 34.124 37.344 29.757 1.00 0.00 H new ATOM 0 HG2 LYS A 50 33.553 35.132 30.893 1.00 0.00 H new ATOM 0 HG3 LYS A 50 35.189 34.611 30.543 1.00 0.00 H new ATOM 0 HD2 LYS A 50 34.485 37.104 32.159 1.00 0.00 H new ATOM 0 HD3 LYS A 50 34.884 35.551 32.865 1.00 0.00 H new ATOM 0 HE2 LYS A 50 37.159 35.657 32.082 1.00 0.00 H new ATOM 0 HE3 LYS A 50 36.806 36.978 30.986 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 37.933 37.755 32.962 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 36.366 38.405 32.893 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 36.709 37.125 33.955 1.00 0.00 H new ATOM 889 N ASN A 51 33.952 33.369 28.066 1.00 0.00 N ATOM 890 CA ASN A 51 34.368 32.082 27.488 1.00 0.00 C ATOM 891 C ASN A 51 33.960 31.912 26.010 1.00 0.00 C ATOM 892 O ASN A 51 34.757 31.392 25.231 1.00 0.00 O ATOM 893 CB ASN A 51 33.855 30.921 28.355 1.00 0.00 C ATOM 894 CG ASN A 51 34.688 30.666 29.599 1.00 0.00 C ATOM 895 OD1 ASN A 51 35.897 30.874 29.644 1.00 0.00 O ATOM 896 ND2 ASN A 51 34.080 30.132 30.624 1.00 0.00 N ATOM 0 H ASN A 51 33.220 33.289 28.771 1.00 0.00 H new ATOM 0 HA ASN A 51 35.458 32.070 27.489 1.00 0.00 H new ATOM 0 HB2 ASN A 51 32.828 31.130 28.654 1.00 0.00 H new ATOM 0 HB3 ASN A 51 33.833 30.013 27.752 1.00 0.00 H new ATOM 0 HD21 ASN A 51 34.610 29.888 31.461 1.00 0.00 H new ATOM 0 HD22 ASN A 51 33.075 29.959 30.588 1.00 0.00 H new ATOM 903 N ARG A 52 32.788 32.395 25.571 1.00 0.00 N ATOM 904 CA ARG A 52 32.369 32.363 24.155 1.00 0.00 C ATOM 905 C ARG A 52 33.250 33.263 23.282 1.00 0.00 C ATOM 906 O ARG A 52 33.607 32.852 22.181 1.00 0.00 O ATOM 907 CB ARG A 52 30.862 32.678 24.029 1.00 0.00 C ATOM 908 CG ARG A 52 30.343 32.802 22.579 1.00 0.00 C ATOM 909 CD ARG A 52 30.570 31.585 21.660 1.00 0.00 C ATOM 910 NE ARG A 52 29.658 30.454 21.940 1.00 0.00 N ATOM 911 CZ ARG A 52 28.690 29.990 21.161 1.00 0.00 C ATOM 912 NH1 ARG A 52 28.367 30.534 20.019 1.00 0.00 N ATOM 913 NH2 ARG A 52 28.008 28.943 21.528 1.00 0.00 N1+ ATOM 0 H ARG A 52 32.098 32.822 26.189 1.00 0.00 H new ATOM 0 HA ARG A 52 32.514 31.353 23.773 1.00 0.00 H new ATOM 0 HB2 ARG A 52 30.298 31.895 24.536 1.00 0.00 H new ATOM 0 HB3 ARG A 52 30.655 33.610 24.555 1.00 0.00 H new ATOM 0 HG2 ARG A 52 29.273 33.006 22.616 1.00 0.00 H new ATOM 0 HG3 ARG A 52 30.818 33.669 22.120 1.00 0.00 H new ATOM 0 HD2 ARG A 52 30.443 31.895 20.623 1.00 0.00 H new ATOM 0 HD3 ARG A 52 31.600 31.246 21.768 1.00 0.00 H new ATOM 0 HE ARG A 52 29.788 29.978 22.832 1.00 0.00 H new ATOM 0 HH11 ARG A 52 28.869 31.358 19.686 1.00 0.00 H new ATOM 0 HH12 ARG A 52 27.613 30.135 19.459 1.00 0.00 H new ATOM 0 HH21 ARG A 52 28.219 28.482 22.413 1.00 0.00 H new ATOM 0 HH22 ARG A 52 27.263 28.584 20.931 1.00 0.00 H new