USER MOD reduce.3.24.130724 H: found=0, std=0, add=368, rem=0, adj=9 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 Set 1.1: A 9 THR OG1 : rot -48:sc= 0.159 USER MOD Set 1.2: A 12 GLN : amide:sc= 1.04 X(o=1.2,f=1) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 11 GLN : amide:sc= -0.0421 X(o=-0.042,f=-0.003) USER MOD Single : A 14 GLN : amide:sc= 1.17 K(o=1.2,f=-0.002) USER MOD Single : A 19 THR OG1 : rot 90:sc= 1.24 USER MOD Single : A 21 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 ASN : amide:sc= 0.774 K(o=0.77,f=-4!) 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 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot -90:sc= 1.26 USER MOD Single : A 39 ASN : amide:sc= -0.2 K(o=-0.2,f=-1) USER MOD Single : A 41 THR OG1 : rot 180:sc= 0 USER MOD Single : A 50 LYS NZ :NH3+ 155:sc= 0 (180deg=-0.359) USER MOD Single : A 51 ASN : amide:sc= 0.883 K(o=0.88,f=0) USER MOD ----------------------------------------------------------------- ATOM 178 N THR A 9 21.837 23.419 27.931 1.00 0.00 N ATOM 179 CA THR A 9 20.874 22.808 26.994 1.00 0.00 C ATOM 180 C THR A 9 20.461 23.764 25.871 1.00 0.00 C ATOM 181 O THR A 9 20.601 24.984 25.974 1.00 0.00 O ATOM 182 CB THR A 9 19.641 22.253 27.726 1.00 0.00 C ATOM 183 OG1 THR A 9 18.987 23.274 28.441 1.00 0.00 O ATOM 184 CG2 THR A 9 20.006 21.150 28.718 1.00 0.00 C ATOM 0 HA THR A 9 21.392 21.971 26.527 1.00 0.00 H new ATOM 0 HB THR A 9 18.989 21.841 26.956 1.00 0.00 H new ATOM 0 HG1 THR A 9 19.645 23.784 28.958 1.00 0.00 H new ATOM 0 HG21 THR A 9 19.103 20.790 29.210 1.00 0.00 H new ATOM 0 HG22 THR A 9 20.483 20.326 28.187 1.00 0.00 H new ATOM 0 HG23 THR A 9 20.693 21.546 29.466 1.00 0.00 H new ATOM 192 N SER A 10 19.942 23.219 24.769 1.00 0.00 N ATOM 193 CA SER A 10 19.628 23.961 23.535 1.00 0.00 C ATOM 194 C SER A 10 18.670 25.140 23.765 1.00 0.00 C ATOM 195 O SER A 10 18.867 26.221 23.207 1.00 0.00 O ATOM 196 CB SER A 10 19.031 23.007 22.493 1.00 0.00 C ATOM 197 OG SER A 10 19.878 21.883 22.295 1.00 0.00 O ATOM 0 H SER A 10 19.721 22.225 24.703 1.00 0.00 H new ATOM 0 HA SER A 10 20.567 24.381 23.174 1.00 0.00 H new ATOM 0 HB2 SER A 10 18.047 22.673 22.821 1.00 0.00 H new ATOM 0 HB3 SER A 10 18.891 23.534 21.549 1.00 0.00 H new ATOM 0 HG SER A 10 19.479 21.286 21.628 1.00 0.00 H new ATOM 203 N GLN A 11 17.682 24.982 24.653 1.00 0.00 N ATOM 204 CA GLN A 11 16.743 26.051 25.009 1.00 0.00 C ATOM 205 C GLN A 11 17.413 27.201 25.791 1.00 0.00 C ATOM 206 O GLN A 11 16.974 28.348 25.661 1.00 0.00 O ATOM 207 CB GLN A 11 15.564 25.438 25.786 1.00 0.00 C ATOM 208 CG GLN A 11 14.420 26.409 26.131 1.00 0.00 C ATOM 209 CD GLN A 11 13.686 26.945 24.904 1.00 0.00 C ATOM 210 OE1 GLN A 11 12.597 26.504 24.559 1.00 0.00 O ATOM 211 NE2 GLN A 11 14.229 27.922 24.212 1.00 0.00 N ATOM 0 H GLN A 11 17.511 24.106 25.147 1.00 0.00 H new ATOM 0 HA GLN A 11 16.375 26.508 24.090 1.00 0.00 H new ATOM 0 HB2 GLN A 11 15.154 24.615 25.200 1.00 0.00 H new ATOM 0 HB3 GLN A 11 15.946 25.010 26.713 1.00 0.00 H new ATOM 0 HG2 GLN A 11 13.706 25.901 26.779 1.00 0.00 H new ATOM 0 HG3 GLN A 11 14.824 27.248 26.698 1.00 0.00 H new ATOM 0 HE21 GLN A 11 15.136 28.299 24.488 1.00 0.00 H new ATOM 0 HE22 GLN A 11 13.744 28.303 23.400 1.00 0.00 H new ATOM 220 N GLN A 12 18.483 26.925 26.550 1.00 0.00 N ATOM 221 CA GLN A 12 19.314 27.948 27.201 1.00 0.00 C ATOM 222 C GLN A 12 20.221 28.650 26.172 1.00 0.00 C ATOM 223 O GLN A 12 20.297 29.882 26.145 1.00 0.00 O ATOM 224 CB GLN A 12 20.161 27.332 28.338 1.00 0.00 C ATOM 225 CG GLN A 12 19.353 26.632 29.448 1.00 0.00 C ATOM 226 CD GLN A 12 20.269 25.970 30.482 1.00 0.00 C ATOM 227 OE1 GLN A 12 20.975 25.006 30.218 1.00 0.00 O ATOM 228 NE2 GLN A 12 20.321 26.450 31.703 1.00 0.00 N ATOM 0 H GLN A 12 18.800 25.973 26.731 1.00 0.00 H new ATOM 0 HA GLN A 12 18.648 28.692 27.638 1.00 0.00 H new ATOM 0 HB2 GLN A 12 20.854 26.611 27.904 1.00 0.00 H new ATOM 0 HB3 GLN A 12 20.763 28.120 28.790 1.00 0.00 H new ATOM 0 HG2 GLN A 12 18.710 27.359 29.944 1.00 0.00 H new ATOM 0 HG3 GLN A 12 18.701 25.880 29.004 1.00 0.00 H new ATOM 0 HE21 GLN A 12 19.747 27.253 31.960 1.00 0.00 H new ATOM 0 HE22 GLN A 12 20.936 26.020 32.394 1.00 0.00 H new ATOM 237 N LEU A 13 20.850 27.879 25.274 1.00 0.00 N ATOM 238 CA LEU A 13 21.707 28.397 24.196 1.00 0.00 C ATOM 239 C LEU A 13 20.973 29.382 23.274 1.00 0.00 C ATOM 240 O LEU A 13 21.574 30.372 22.863 1.00 0.00 O ATOM 241 CB LEU A 13 22.302 27.228 23.380 1.00 0.00 C ATOM 242 CG LEU A 13 23.716 26.766 23.781 1.00 0.00 C ATOM 243 CD1 LEU A 13 24.772 27.846 23.526 1.00 0.00 C ATOM 244 CD2 LEU A 13 23.810 26.333 25.243 1.00 0.00 C ATOM 0 H LEU A 13 20.777 26.862 25.275 1.00 0.00 H new ATOM 0 HA LEU A 13 22.514 28.956 24.669 1.00 0.00 H new ATOM 0 HB2 LEU A 13 21.628 26.376 23.462 1.00 0.00 H new ATOM 0 HB3 LEU A 13 22.322 27.519 22.330 1.00 0.00 H new ATOM 0 HG LEU A 13 23.916 25.903 23.146 1.00 0.00 H new ATOM 0 HD11 LEU A 13 25.752 27.474 23.824 1.00 0.00 H new ATOM 0 HD12 LEU A 13 24.786 28.098 22.466 1.00 0.00 H new ATOM 0 HD13 LEU A 13 24.530 28.736 24.107 1.00 0.00 H new ATOM 0 HD21 LEU A 13 24.830 26.019 25.465 1.00 0.00 H new ATOM 0 HD22 LEU A 13 23.540 27.169 25.888 1.00 0.00 H new ATOM 0 HD23 LEU A 13 23.128 25.502 25.421 1.00 0.00 H new ATOM 256 N GLN A 14 19.674 29.180 23.027 1.00 0.00 N ATOM 257 CA GLN A 14 18.843 30.073 22.208 1.00 0.00 C ATOM 258 C GLN A 14 18.705 31.515 22.741 1.00 0.00 C ATOM 259 O GLN A 14 18.349 32.396 21.959 1.00 0.00 O ATOM 260 CB GLN A 14 17.459 29.429 21.997 1.00 0.00 C ATOM 261 CG GLN A 14 17.453 28.375 20.877 1.00 0.00 C ATOM 262 CD GLN A 14 17.415 29.006 19.487 1.00 0.00 C ATOM 263 OE1 GLN A 14 16.360 29.334 18.949 1.00 0.00 O ATOM 264 NE2 GLN A 14 18.538 29.258 18.855 1.00 0.00 N ATOM 0 H GLN A 14 19.161 28.379 23.396 1.00 0.00 H new ATOM 0 HA GLN A 14 19.366 30.186 21.258 1.00 0.00 H new ATOM 0 HB2 GLN A 14 17.135 28.964 22.928 1.00 0.00 H new ATOM 0 HB3 GLN A 14 16.734 30.208 21.760 1.00 0.00 H new ATOM 0 HG2 GLN A 14 18.341 27.749 20.965 1.00 0.00 H new ATOM 0 HG3 GLN A 14 16.589 27.722 21.001 1.00 0.00 H new ATOM 0 HE21 GLN A 14 19.430 28.998 19.276 1.00 0.00 H new ATOM 0 HE22 GLN A 14 18.519 29.714 17.943 1.00 0.00 H new ATOM 273 N GLU A 15 19.012 31.810 24.012 1.00 0.00 N ATOM 274 CA GLU A 15 19.206 33.202 24.472 1.00 0.00 C ATOM 275 C GLU A 15 20.665 33.664 24.345 1.00 0.00 C ATOM 276 O GLU A 15 20.923 34.811 23.976 1.00 0.00 O ATOM 277 CB GLU A 15 18.731 33.388 25.926 1.00 0.00 C ATOM 278 CG GLU A 15 17.211 33.286 26.116 1.00 0.00 C ATOM 279 CD GLU A 15 16.447 34.280 25.233 1.00 0.00 C ATOM 280 OE1 GLU A 15 16.575 35.516 25.403 1.00 0.00 O ATOM 281 OE2 GLU A 15 15.758 33.833 24.284 1.00 0.00 O ATOM 0 H GLU A 15 19.132 31.108 24.742 1.00 0.00 H new ATOM 0 HA GLU A 15 18.596 33.823 23.815 1.00 0.00 H new ATOM 0 HB2 GLU A 15 19.214 32.637 26.552 1.00 0.00 H new ATOM 0 HB3 GLU A 15 19.065 34.363 26.282 1.00 0.00 H new ATOM 0 HG2 GLU A 15 16.885 32.272 25.884 1.00 0.00 H new ATOM 0 HG3 GLU A 15 16.965 33.468 27.162 1.00 0.00 H new ATOM 288 N LEU A 16 21.628 32.783 24.626 1.00 0.00 N ATOM 289 CA LEU A 16 23.056 33.112 24.656 1.00 0.00 C ATOM 290 C LEU A 16 23.609 33.417 23.251 1.00 0.00 C ATOM 291 O LEU A 16 24.243 34.454 23.049 1.00 0.00 O ATOM 292 CB LEU A 16 23.807 31.957 25.349 1.00 0.00 C ATOM 293 CG LEU A 16 23.423 31.743 26.830 1.00 0.00 C ATOM 294 CD1 LEU A 16 23.977 30.412 27.339 1.00 0.00 C ATOM 295 CD2 LEU A 16 23.963 32.859 27.729 1.00 0.00 C ATOM 0 H LEU A 16 21.435 31.805 24.843 1.00 0.00 H new ATOM 0 HA LEU A 16 23.208 34.028 25.227 1.00 0.00 H new ATOM 0 HB2 LEU A 16 23.616 31.035 24.800 1.00 0.00 H new ATOM 0 HB3 LEU A 16 24.878 32.148 25.288 1.00 0.00 H new ATOM 0 HG LEU A 16 22.334 31.747 26.874 1.00 0.00 H new ATOM 0 HD11 LEU A 16 23.697 30.277 28.384 1.00 0.00 H new ATOM 0 HD12 LEU A 16 23.566 29.596 26.745 1.00 0.00 H new ATOM 0 HD13 LEU A 16 25.063 30.413 27.251 1.00 0.00 H new ATOM 0 HD21 LEU A 16 23.670 32.669 28.761 1.00 0.00 H new ATOM 0 HD22 LEU A 16 25.050 32.888 27.660 1.00 0.00 H new ATOM 0 HD23 LEU A 16 23.554 33.816 27.406 1.00 0.00 H new ATOM 307 N GLU A 17 23.302 32.578 22.257 1.00 0.00 N ATOM 308 CA GLU A 17 23.739 32.778 20.866 1.00 0.00 C ATOM 309 C GLU A 17 23.037 33.977 20.205 1.00 0.00 C ATOM 310 O GLU A 17 23.672 34.766 19.504 1.00 0.00 O ATOM 311 CB GLU A 17 23.582 31.471 20.060 1.00 0.00 C ATOM 312 CG GLU A 17 22.145 31.133 19.618 1.00 0.00 C ATOM 313 CD GLU A 17 22.033 29.698 19.085 1.00 0.00 C ATOM 314 OE1 GLU A 17 22.750 29.345 18.117 1.00 0.00 O ATOM 315 OE2 GLU A 17 21.202 28.915 19.596 1.00 0.00 O ATOM 0 H GLU A 17 22.741 31.737 22.392 1.00 0.00 H new ATOM 0 HA GLU A 17 24.799 33.030 20.874 1.00 0.00 H new ATOM 0 HB2 GLU A 17 24.211 31.534 19.172 1.00 0.00 H new ATOM 0 HB3 GLU A 17 23.962 30.646 20.662 1.00 0.00 H new ATOM 0 HG2 GLU A 17 21.466 31.261 20.461 1.00 0.00 H new ATOM 0 HG3 GLU A 17 21.829 31.833 18.845 1.00 0.00 H new ATOM 322 N ALA A 18 21.745 34.169 20.493 1.00 0.00 N ATOM 323 CA ALA A 18 20.959 35.299 20.000 1.00 0.00 C ATOM 324 C ALA A 18 21.439 36.637 20.589 1.00 0.00 C ATOM 325 O ALA A 18 21.460 37.648 19.888 1.00 0.00 O ATOM 326 CB ALA A 18 19.491 35.030 20.337 1.00 0.00 C ATOM 0 H ALA A 18 21.211 33.533 21.084 1.00 0.00 H new ATOM 0 HA ALA A 18 21.085 35.390 18.921 1.00 0.00 H new ATOM 0 HB1 ALA A 18 18.878 35.858 19.981 1.00 0.00 H new ATOM 0 HB2 ALA A 18 19.170 34.107 19.854 1.00 0.00 H new ATOM 0 HB3 ALA A 18 19.377 34.933 21.417 1.00 0.00 H new ATOM 332 N THR A 19 21.891 36.634 21.850 1.00 0.00 N ATOM 333 CA THR A 19 22.532 37.801 22.476 1.00 0.00 C ATOM 334 C THR A 19 23.889 38.082 21.832 1.00 0.00 C ATOM 335 O THR A 19 24.117 39.202 21.388 1.00 0.00 O ATOM 336 CB THR A 19 22.675 37.638 23.997 1.00 0.00 C ATOM 337 OG1 THR A 19 21.420 37.337 24.566 1.00 0.00 O ATOM 338 CG2 THR A 19 23.159 38.926 24.667 1.00 0.00 C ATOM 0 H THR A 19 21.823 35.824 22.466 1.00 0.00 H new ATOM 0 HA THR A 19 21.879 38.657 22.305 1.00 0.00 H new ATOM 0 HB THR A 19 23.400 36.840 24.159 1.00 0.00 H new ATOM 0 HG1 THR A 19 21.294 36.365 24.585 1.00 0.00 H new ATOM 0 HG21 THR A 19 23.246 38.766 25.742 1.00 0.00 H new ATOM 0 HG22 THR A 19 24.132 39.204 24.261 1.00 0.00 H new ATOM 0 HG23 THR A 19 22.444 39.726 24.476 1.00 0.00 H new ATOM 346 N PHE A 20 24.760 37.079 21.676 1.00 0.00 N ATOM 347 CA PHE A 20 26.071 37.245 21.025 1.00 0.00 C ATOM 348 C PHE A 20 25.977 37.812 19.591 1.00 0.00 C ATOM 349 O PHE A 20 26.830 38.600 19.172 1.00 0.00 O ATOM 350 CB PHE A 20 26.796 35.890 21.048 1.00 0.00 C ATOM 351 CG PHE A 20 28.026 35.840 20.162 1.00 0.00 C ATOM 352 CD1 PHE A 20 29.181 36.568 20.509 1.00 0.00 C ATOM 353 CD2 PHE A 20 27.988 35.124 18.949 1.00 0.00 C ATOM 354 CE1 PHE A 20 30.286 36.588 19.639 1.00 0.00 C ATOM 355 CE2 PHE A 20 29.096 35.140 18.084 1.00 0.00 C ATOM 356 CZ PHE A 20 30.242 35.876 18.428 1.00 0.00 C ATOM 0 H PHE A 20 24.579 36.128 21.996 1.00 0.00 H new ATOM 0 HA PHE A 20 26.639 37.989 21.584 1.00 0.00 H new ATOM 0 HB2 PHE A 20 27.088 35.662 22.073 1.00 0.00 H new ATOM 0 HB3 PHE A 20 26.101 35.111 20.734 1.00 0.00 H new ATOM 0 HD1 PHE A 20 29.218 37.110 21.442 1.00 0.00 H new ATOM 0 HD2 PHE A 20 27.105 34.561 18.683 1.00 0.00 H new ATOM 0 HE1 PHE A 20 31.169 37.151 19.902 1.00 0.00 H new ATOM 0 HE2 PHE A 20 29.066 34.587 17.157 1.00 0.00 H new ATOM 0 HZ PHE A 20 31.091 35.895 17.761 1.00 0.00 H new ATOM 366 N GLN A 21 24.916 37.478 18.849 1.00 0.00 N ATOM 367 CA GLN A 21 24.636 38.005 17.505 1.00 0.00 C ATOM 368 C GLN A 21 24.180 39.485 17.476 1.00 0.00 C ATOM 369 O GLN A 21 24.033 40.046 16.387 1.00 0.00 O ATOM 370 CB GLN A 21 23.609 37.082 16.824 1.00 0.00 C ATOM 371 CG GLN A 21 24.186 35.709 16.429 1.00 0.00 C ATOM 372 CD GLN A 21 24.693 35.673 14.991 1.00 0.00 C ATOM 373 OE1 GLN A 21 23.997 35.248 14.076 1.00 0.00 O ATOM 374 NE2 GLN A 21 25.887 36.121 14.695 1.00 0.00 N ATOM 0 H GLN A 21 24.209 36.817 19.173 1.00 0.00 H new ATOM 0 HA GLN A 21 25.576 38.008 16.953 1.00 0.00 H new ATOM 0 HB2 GLN A 21 22.764 36.933 17.496 1.00 0.00 H new ATOM 0 HB3 GLN A 21 23.223 37.576 15.932 1.00 0.00 H new ATOM 0 HG2 GLN A 21 25.003 35.456 17.104 1.00 0.00 H new ATOM 0 HG3 GLN A 21 23.418 34.946 16.558 1.00 0.00 H new ATOM 0 HE21 GLN A 21 26.493 36.482 15.431 1.00 0.00 H new ATOM 0 HE22 GLN A 21 26.211 36.109 13.728 1.00 0.00 H new ATOM 383 N ARG A 22 23.970 40.145 18.628 1.00 0.00 N ATOM 384 CA ARG A 22 23.560 41.568 18.727 1.00 0.00 C ATOM 385 C ARG A 22 24.301 42.406 19.786 1.00 0.00 C ATOM 386 O ARG A 22 24.191 43.637 19.767 1.00 0.00 O ATOM 387 CB ARG A 22 22.030 41.632 18.918 1.00 0.00 C ATOM 388 CG ARG A 22 21.579 41.168 20.312 1.00 0.00 C ATOM 389 CD ARG A 22 20.060 41.152 20.493 1.00 0.00 C ATOM 390 NE ARG A 22 19.420 40.001 19.829 1.00 0.00 N ATOM 391 CZ ARG A 22 18.325 39.379 20.229 1.00 0.00 C ATOM 392 NH1 ARG A 22 17.683 39.708 21.313 1.00 0.00 N1+ ATOM 393 NH2 ARG A 22 17.851 38.386 19.540 1.00 0.00 N ATOM 0 H ARG A 22 24.081 39.700 19.539 1.00 0.00 H new ATOM 0 HA ARG A 22 23.855 42.038 17.789 1.00 0.00 H new ATOM 0 HB2 ARG A 22 21.691 42.655 18.755 1.00 0.00 H new ATOM 0 HB3 ARG A 22 21.549 41.012 18.161 1.00 0.00 H new ATOM 0 HG2 ARG A 22 21.968 40.167 20.496 1.00 0.00 H new ATOM 0 HG3 ARG A 22 22.019 41.824 21.063 1.00 0.00 H new ATOM 0 HD2 ARG A 22 19.825 41.129 21.557 1.00 0.00 H new ATOM 0 HD3 ARG A 22 19.641 42.076 20.094 1.00 0.00 H new ATOM 0 HE ARG A 22 19.865 39.652 18.980 1.00 0.00 H new ATOM 0 HH11 ARG A 22 18.022 40.475 21.893 1.00 0.00 H new ATOM 0 HH12 ARG A 22 16.841 39.198 21.582 1.00 0.00 H new ATOM 0 HH21 ARG A 22 18.324 38.085 18.688 1.00 0.00 H new ATOM 0 HH22 ARG A 22 17.006 37.907 19.851 1.00 0.00 H new ATOM 407 N ASN A 23 24.995 41.761 20.725 1.00 0.00 N ATOM 408 CA ASN A 23 25.723 42.368 21.841 1.00 0.00 C ATOM 409 C ASN A 23 26.805 41.413 22.394 1.00 0.00 C ATOM 410 O ASN A 23 26.496 40.334 22.903 1.00 0.00 O ATOM 411 CB ASN A 23 24.711 42.699 22.952 1.00 0.00 C ATOM 412 CG ASN A 23 25.317 43.447 24.127 1.00 0.00 C ATOM 413 OD1 ASN A 23 26.443 43.921 24.090 1.00 0.00 O ATOM 414 ND2 ASN A 23 24.585 43.597 25.200 1.00 0.00 N ATOM 0 H ASN A 23 25.068 40.744 20.727 1.00 0.00 H new ATOM 0 HA ASN A 23 26.225 43.270 21.491 1.00 0.00 H new ATOM 0 HB2 ASN A 23 23.904 43.297 22.529 1.00 0.00 H new ATOM 0 HB3 ASN A 23 24.266 41.772 23.313 1.00 0.00 H new ATOM 0 HD21 ASN A 23 24.954 44.108 26.002 1.00 0.00 H new ATOM 0 HD22 ASN A 23 23.645 43.203 25.235 1.00 0.00 H new ATOM 421 N ARG A 24 28.077 41.820 22.353 1.00 0.00 N ATOM 422 CA ARG A 24 29.203 41.103 22.994 1.00 0.00 C ATOM 423 C ARG A 24 29.427 41.473 24.467 1.00 0.00 C ATOM 424 O ARG A 24 30.161 40.764 25.149 1.00 0.00 O ATOM 425 CB ARG A 24 30.475 41.313 22.151 1.00 0.00 C ATOM 426 CG ARG A 24 30.493 40.375 20.928 1.00 0.00 C ATOM 427 CD ARG A 24 31.029 41.045 19.660 1.00 0.00 C ATOM 428 NE ARG A 24 32.432 41.491 19.759 1.00 0.00 N ATOM 429 CZ ARG A 24 33.056 42.172 18.814 1.00 0.00 C ATOM 430 NH1 ARG A 24 32.482 42.495 17.690 1.00 0.00 N ATOM 431 NH2 ARG A 24 34.286 42.566 18.950 1.00 0.00 N1+ ATOM 0 H ARG A 24 28.367 42.669 21.868 1.00 0.00 H new ATOM 0 HA ARG A 24 28.943 40.045 23.019 1.00 0.00 H new ATOM 0 HB2 ARG A 24 30.527 42.350 21.819 1.00 0.00 H new ATOM 0 HB3 ARG A 24 31.356 41.131 22.766 1.00 0.00 H new ATOM 0 HG2 ARG A 24 31.105 39.503 21.157 1.00 0.00 H new ATOM 0 HG3 ARG A 24 29.482 40.014 20.740 1.00 0.00 H new ATOM 0 HD2 ARG A 24 30.939 40.347 18.828 1.00 0.00 H new ATOM 0 HD3 ARG A 24 30.402 41.905 19.424 1.00 0.00 H new ATOM 0 HE ARG A 24 32.951 41.260 20.606 1.00 0.00 H new ATOM 0 HH11 ARG A 24 31.515 42.221 17.514 1.00 0.00 H new ATOM 0 HH12 ARG A 24 32.999 43.022 16.986 1.00 0.00 H new ATOM 0 HH21 ARG A 24 34.799 42.351 19.805 1.00 0.00 H new ATOM 0 HH22 ARG A 24 34.739 43.090 18.202 1.00 0.00 H new ATOM 445 N TYR A 25 28.797 42.545 24.959 1.00 0.00 N ATOM 446 CA TYR A 25 29.088 43.172 26.258 1.00 0.00 C ATOM 447 C TYR A 25 27.807 43.419 27.091 1.00 0.00 C ATOM 448 O TYR A 25 27.392 44.569 27.291 1.00 0.00 O ATOM 449 CB TYR A 25 29.910 44.454 26.009 1.00 0.00 C ATOM 450 CG TYR A 25 31.065 44.289 25.031 1.00 0.00 C ATOM 451 CD1 TYR A 25 32.023 43.275 25.225 1.00 0.00 C ATOM 452 CD2 TYR A 25 31.136 45.095 23.878 1.00 0.00 C ATOM 453 CE1 TYR A 25 33.025 43.051 24.265 1.00 0.00 C ATOM 454 CE2 TYR A 25 32.146 44.879 22.921 1.00 0.00 C ATOM 455 CZ TYR A 25 33.091 43.852 23.107 1.00 0.00 C ATOM 456 OH TYR A 25 34.039 43.616 22.164 1.00 0.00 O ATOM 0 H TYR A 25 28.048 43.016 24.451 1.00 0.00 H new ATOM 0 HA TYR A 25 29.682 42.492 26.868 1.00 0.00 H new ATOM 0 HB2 TYR A 25 29.243 45.230 25.634 1.00 0.00 H new ATOM 0 HB3 TYR A 25 30.306 44.806 26.962 1.00 0.00 H new ATOM 0 HD1 TYR A 25 31.988 42.666 26.116 1.00 0.00 H new ATOM 0 HD2 TYR A 25 30.412 45.882 23.727 1.00 0.00 H new ATOM 0 HE1 TYR A 25 33.747 42.262 24.415 1.00 0.00 H new ATOM 0 HE2 TYR A 25 32.196 45.503 22.041 1.00 0.00 H new ATOM 0 HH TYR A 25 33.940 44.260 21.432 1.00 0.00 H new ATOM 466 N PRO A 26 27.123 42.355 27.562 1.00 0.00 N ATOM 467 CA PRO A 26 25.928 42.476 28.397 1.00 0.00 C ATOM 468 C PRO A 26 26.269 43.013 29.798 1.00 0.00 C ATOM 469 O PRO A 26 27.198 42.536 30.454 1.00 0.00 O ATOM 470 CB PRO A 26 25.314 41.074 28.425 1.00 0.00 C ATOM 471 CG PRO A 26 26.532 40.159 28.283 1.00 0.00 C ATOM 472 CD PRO A 26 27.444 40.948 27.347 1.00 0.00 C ATOM 0 HA PRO A 26 25.218 43.200 27.998 1.00 0.00 H new ATOM 0 HB2 PRO A 26 24.776 40.888 29.355 1.00 0.00 H new ATOM 0 HB3 PRO A 26 24.604 40.929 27.611 1.00 0.00 H new ATOM 0 HG2 PRO A 26 27.008 39.968 29.245 1.00 0.00 H new ATOM 0 HG3 PRO A 26 26.263 39.190 27.863 1.00 0.00 H new ATOM 0 HD2 PRO A 26 28.493 40.750 27.566 1.00 0.00 H new ATOM 0 HD3 PRO A 26 27.276 40.664 26.308 1.00 0.00 H new ATOM 480 N ASP A 27 25.505 43.999 30.273 1.00 0.00 N ATOM 481 CA ASP A 27 25.644 44.611 31.608 1.00 0.00 C ATOM 482 C ASP A 27 25.136 43.698 32.736 1.00 0.00 C ATOM 483 O ASP A 27 24.341 42.793 32.487 1.00 0.00 O ATOM 484 CB ASP A 27 24.846 45.921 31.648 1.00 0.00 C ATOM 485 CG ASP A 27 25.459 46.999 30.762 1.00 0.00 C ATOM 486 OD1 ASP A 27 26.450 47.633 31.199 1.00 0.00 O ATOM 487 OD2 ASP A 27 24.928 47.253 29.651 1.00 0.00 O ATOM 0 H ASP A 27 24.748 44.410 29.727 1.00 0.00 H new ATOM 0 HA ASP A 27 26.707 44.785 31.772 1.00 0.00 H new ATOM 0 HB2 ASP A 27 23.822 45.730 31.328 1.00 0.00 H new ATOM 0 HB3 ASP A 27 24.797 46.283 32.675 1.00 0.00 H new ATOM 492 N MET A 28 25.505 43.968 33.995 1.00 0.00 N ATOM 493 CA MET A 28 24.963 43.264 35.175 1.00 0.00 C ATOM 494 C MET A 28 23.425 43.260 35.244 1.00 0.00 C ATOM 495 O MET A 28 22.828 42.273 35.677 1.00 0.00 O ATOM 496 CB MET A 28 25.572 43.851 36.467 1.00 0.00 C ATOM 497 CG MET A 28 24.964 45.176 36.960 1.00 0.00 C ATOM 498 SD MET A 28 25.019 46.576 35.805 1.00 0.00 S ATOM 499 CE MET A 28 26.746 47.080 36.019 1.00 0.00 C ATOM 0 H MET A 28 26.192 44.685 34.230 1.00 0.00 H new ATOM 0 HA MET A 28 25.254 42.218 35.074 1.00 0.00 H new ATOM 0 HB2 MET A 28 25.471 43.111 37.261 1.00 0.00 H new ATOM 0 HB3 MET A 28 26.639 44.002 36.305 1.00 0.00 H new ATOM 0 HG2 MET A 28 23.923 44.995 37.226 1.00 0.00 H new ATOM 0 HG3 MET A 28 25.480 45.468 37.874 1.00 0.00 H new ATOM 0 HE1 MET A 28 26.957 47.936 35.378 1.00 0.00 H new ATOM 0 HE2 MET A 28 26.919 47.354 37.060 1.00 0.00 H new ATOM 0 HE3 MET A 28 27.403 46.253 35.748 1.00 0.00 H new ATOM 509 N SER A 29 22.783 44.330 34.761 1.00 0.00 N ATOM 510 CA SER A 29 21.325 44.484 34.660 1.00 0.00 C ATOM 511 C SER A 29 20.698 43.678 33.513 1.00 0.00 C ATOM 512 O SER A 29 19.499 43.410 33.534 1.00 0.00 O ATOM 513 CB SER A 29 20.993 45.975 34.516 1.00 0.00 C ATOM 514 OG SER A 29 21.634 46.551 33.384 1.00 0.00 O ATOM 0 H SER A 29 23.286 45.147 34.415 1.00 0.00 H new ATOM 0 HA SER A 29 20.890 44.079 35.574 1.00 0.00 H new ATOM 0 HB2 SER A 29 19.914 46.100 34.426 1.00 0.00 H new ATOM 0 HB3 SER A 29 21.301 46.505 35.417 1.00 0.00 H new ATOM 0 HG SER A 29 21.399 47.500 33.323 1.00 0.00 H new ATOM 520 N THR A 30 21.499 43.249 32.531 1.00 0.00 N ATOM 521 CA THR A 30 21.075 42.465 31.357 1.00 0.00 C ATOM 522 C THR A 30 21.424 40.983 31.508 1.00 0.00 C ATOM 523 O THR A 30 20.607 40.120 31.185 1.00 0.00 O ATOM 524 CB THR A 30 21.703 43.050 30.079 1.00 0.00 C ATOM 525 OG1 THR A 30 21.417 44.428 29.985 1.00 0.00 O ATOM 526 CG2 THR A 30 21.182 42.401 28.798 1.00 0.00 C ATOM 0 H THR A 30 22.500 43.444 32.529 1.00 0.00 H new ATOM 0 HA THR A 30 19.990 42.532 31.281 1.00 0.00 H new ATOM 0 HB THR A 30 22.772 42.857 30.163 1.00 0.00 H new ATOM 0 HG1 THR A 30 21.822 44.791 29.170 1.00 0.00 H new ATOM 0 HG21 THR A 30 21.665 42.860 27.935 1.00 0.00 H new ATOM 0 HG22 THR A 30 21.405 41.334 28.814 1.00 0.00 H new ATOM 0 HG23 THR A 30 20.104 42.546 28.729 1.00 0.00 H new ATOM 534 N ARG A 31 22.593 40.655 32.078 1.00 0.00 N ATOM 535 CA ARG A 31 22.987 39.273 32.402 1.00 0.00 C ATOM 536 C ARG A 31 22.040 38.632 33.413 1.00 0.00 C ATOM 537 O ARG A 31 21.800 37.434 33.311 1.00 0.00 O ATOM 538 CB ARG A 31 24.436 39.207 32.916 1.00 0.00 C ATOM 539 CG ARG A 31 25.480 39.578 31.847 1.00 0.00 C ATOM 540 CD ARG A 31 26.918 39.246 32.272 1.00 0.00 C ATOM 541 NE ARG A 31 27.242 39.769 33.608 1.00 0.00 N ATOM 542 CZ ARG A 31 27.650 40.977 33.939 1.00 0.00 C ATOM 543 NH1 ARG A 31 27.907 41.941 33.103 1.00 0.00 N ATOM 544 NH2 ARG A 31 27.786 41.213 35.198 1.00 0.00 N1+ ATOM 0 H ARG A 31 23.299 41.347 32.330 1.00 0.00 H new ATOM 0 HA ARG A 31 22.923 38.705 31.474 1.00 0.00 H new ATOM 0 HB2 ARG A 31 24.543 39.880 33.767 1.00 0.00 H new ATOM 0 HB3 ARG A 31 24.640 38.199 33.278 1.00 0.00 H new ATOM 0 HG2 ARG A 31 25.249 39.049 30.922 1.00 0.00 H new ATOM 0 HG3 ARG A 31 25.408 40.644 31.631 1.00 0.00 H new ATOM 0 HD2 ARG A 31 27.056 38.165 32.265 1.00 0.00 H new ATOM 0 HD3 ARG A 31 27.614 39.661 31.543 1.00 0.00 H new ATOM 0 HE ARG A 31 27.137 39.110 34.379 1.00 0.00 H new ATOM 0 HH11 ARG A 31 27.796 41.790 32.100 1.00 0.00 H new ATOM 0 HH12 ARG A 31 28.219 42.848 33.450 1.00 0.00 H new ATOM 0 HH21 ARG A 31 27.581 40.482 35.879 1.00 0.00 H new ATOM 0 HH22 ARG A 31 28.099 42.131 35.514 1.00 0.00 H new ATOM 558 N GLU A 32 21.456 39.401 34.338 1.00 0.00 N ATOM 559 CA GLU A 32 20.452 38.843 35.253 1.00 0.00 C ATOM 560 C GLU A 32 19.099 38.551 34.582 1.00 0.00 C ATOM 561 O GLU A 32 18.472 37.565 34.958 1.00 0.00 O ATOM 562 CB GLU A 32 20.316 39.653 36.549 1.00 0.00 C ATOM 563 CG GLU A 32 19.577 40.993 36.449 1.00 0.00 C ATOM 564 CD GLU A 32 19.150 41.452 37.848 1.00 0.00 C ATOM 565 OE1 GLU A 32 19.973 42.089 38.570 1.00 0.00 O ATOM 566 OE2 GLU A 32 18.018 41.140 38.267 1.00 0.00 O ATOM 0 H GLU A 32 21.655 40.392 34.473 1.00 0.00 H new ATOM 0 HA GLU A 32 20.839 37.867 35.545 1.00 0.00 H new ATOM 0 HB2 GLU A 32 19.801 39.035 37.284 1.00 0.00 H new ATOM 0 HB3 GLU A 32 21.316 39.844 36.937 1.00 0.00 H new ATOM 0 HG2 GLU A 32 20.223 41.742 35.991 1.00 0.00 H new ATOM 0 HG3 GLU A 32 18.702 40.890 35.807 1.00 0.00 H new ATOM 573 N GLU A 33 18.677 39.313 33.561 1.00 0.00 N ATOM 574 CA GLU A 33 17.489 38.971 32.751 1.00 0.00 C ATOM 575 C GLU A 33 17.730 37.669 31.972 1.00 0.00 C ATOM 576 O GLU A 33 16.937 36.733 32.073 1.00 0.00 O ATOM 577 CB GLU A 33 17.111 40.108 31.774 1.00 0.00 C ATOM 578 CG GLU A 33 16.480 41.337 32.444 1.00 0.00 C ATOM 579 CD GLU A 33 16.093 42.413 31.411 1.00 0.00 C ATOM 580 OE1 GLU A 33 15.314 42.127 30.466 1.00 0.00 O ATOM 581 OE2 GLU A 33 16.569 43.572 31.520 1.00 0.00 O ATOM 0 H GLU A 33 19.141 40.175 33.273 1.00 0.00 H new ATOM 0 HA GLU A 33 16.655 38.832 33.439 1.00 0.00 H new ATOM 0 HB2 GLU A 33 18.006 40.422 31.237 1.00 0.00 H new ATOM 0 HB3 GLU A 33 16.415 39.717 31.032 1.00 0.00 H new ATOM 0 HG2 GLU A 33 15.594 41.033 33.002 1.00 0.00 H new ATOM 0 HG3 GLU A 33 17.181 41.759 33.164 1.00 0.00 H new ATOM 588 N ILE A 34 18.874 37.558 31.285 1.00 0.00 N ATOM 589 CA ILE A 34 19.298 36.326 30.593 1.00 0.00 C ATOM 590 C ILE A 34 19.322 35.136 31.567 1.00 0.00 C ATOM 591 O ILE A 34 18.871 34.040 31.225 1.00 0.00 O ATOM 592 CB ILE A 34 20.675 36.550 29.915 1.00 0.00 C ATOM 593 CG1 ILE A 34 20.564 37.613 28.795 1.00 0.00 C ATOM 594 CG2 ILE A 34 21.242 35.240 29.332 1.00 0.00 C ATOM 595 CD1 ILE A 34 21.914 38.165 28.317 1.00 0.00 C ATOM 0 H ILE A 34 19.540 38.325 31.191 1.00 0.00 H new ATOM 0 HA ILE A 34 18.576 36.085 29.813 1.00 0.00 H new ATOM 0 HB ILE A 34 21.360 36.906 30.684 1.00 0.00 H new ATOM 0 HG12 ILE A 34 20.041 37.175 27.945 1.00 0.00 H new ATOM 0 HG13 ILE A 34 19.952 38.441 29.154 1.00 0.00 H new ATOM 0 HG21 ILE A 34 22.207 35.437 28.865 1.00 0.00 H new ATOM 0 HG22 ILE A 34 21.368 34.510 30.132 1.00 0.00 H new ATOM 0 HG23 ILE A 34 20.552 34.845 28.586 1.00 0.00 H new ATOM 0 HD11 ILE A 34 21.748 38.903 27.533 1.00 0.00 H new ATOM 0 HD12 ILE A 34 22.432 38.634 29.153 1.00 0.00 H new ATOM 0 HD13 ILE A 34 22.522 37.350 27.925 1.00 0.00 H new ATOM 607 N ALA A 35 19.791 35.351 32.801 1.00 0.00 N ATOM 608 CA ALA A 35 19.795 34.337 33.849 1.00 0.00 C ATOM 609 C ALA A 35 18.381 33.941 34.327 1.00 0.00 C ATOM 610 O ALA A 35 18.182 32.772 34.658 1.00 0.00 O ATOM 611 CB ALA A 35 20.691 34.816 34.996 1.00 0.00 C ATOM 0 H ALA A 35 20.182 36.245 33.098 1.00 0.00 H new ATOM 0 HA ALA A 35 20.204 33.416 33.433 1.00 0.00 H new ATOM 0 HB1 ALA A 35 20.702 34.066 35.787 1.00 0.00 H new ATOM 0 HB2 ALA A 35 21.705 34.969 34.626 1.00 0.00 H new ATOM 0 HB3 ALA A 35 20.304 35.755 35.392 1.00 0.00 H new ATOM 617 N VAL A 36 17.383 34.839 34.301 1.00 0.00 N ATOM 618 CA VAL A 36 15.977 34.462 34.551 1.00 0.00 C ATOM 619 C VAL A 36 15.488 33.507 33.464 1.00 0.00 C ATOM 620 O VAL A 36 15.048 32.401 33.785 1.00 0.00 O ATOM 621 CB VAL A 36 15.025 35.677 34.682 1.00 0.00 C ATOM 622 CG1 VAL A 36 13.558 35.242 34.824 1.00 0.00 C ATOM 623 CG2 VAL A 36 15.334 36.531 35.916 1.00 0.00 C ATOM 0 H VAL A 36 17.521 35.831 34.110 1.00 0.00 H new ATOM 0 HA VAL A 36 15.956 33.959 35.518 1.00 0.00 H new ATOM 0 HB VAL A 36 15.181 36.250 33.768 1.00 0.00 H new ATOM 0 HG11 VAL A 36 12.924 36.124 34.913 1.00 0.00 H new ATOM 0 HG12 VAL A 36 13.262 34.669 33.945 1.00 0.00 H new ATOM 0 HG13 VAL A 36 13.446 34.624 35.715 1.00 0.00 H new ATOM 0 HG21 VAL A 36 14.639 37.369 35.962 1.00 0.00 H new ATOM 0 HG22 VAL A 36 15.229 35.923 36.815 1.00 0.00 H new ATOM 0 HG23 VAL A 36 16.354 36.909 35.851 1.00 0.00 H new ATOM 633 N TRP A 37 15.599 33.879 32.183 1.00 0.00 N ATOM 634 CA TRP A 37 15.016 33.102 31.073 1.00 0.00 C ATOM 635 C TRP A 37 15.638 31.700 30.910 1.00 0.00 C ATOM 636 O TRP A 37 15.002 30.787 30.373 1.00 0.00 O ATOM 637 CB TRP A 37 15.132 33.892 29.760 1.00 0.00 C ATOM 638 CG TRP A 37 14.835 35.363 29.824 1.00 0.00 C ATOM 639 CD1 TRP A 37 15.602 36.315 29.250 1.00 0.00 C ATOM 640 CD2 TRP A 37 13.767 36.087 30.523 1.00 0.00 C ATOM 641 NE1 TRP A 37 15.127 37.565 29.583 1.00 0.00 N ATOM 642 CE2 TRP A 37 14.013 37.488 30.389 1.00 0.00 C ATOM 643 CE3 TRP A 37 12.623 35.715 31.269 1.00 0.00 C ATOM 644 CZ2 TRP A 37 13.208 38.461 30.999 1.00 0.00 C ATOM 645 CZ3 TRP A 37 11.808 36.684 31.888 1.00 0.00 C ATOM 646 CH2 TRP A 37 12.107 38.053 31.771 1.00 0.00 C ATOM 0 H TRP A 37 16.091 34.721 31.884 1.00 0.00 H new ATOM 0 HA TRP A 37 13.967 32.944 31.322 1.00 0.00 H new ATOM 0 HB2 TRP A 37 16.145 33.767 29.377 1.00 0.00 H new ATOM 0 HB3 TRP A 37 14.458 33.441 29.032 1.00 0.00 H new ATOM 0 HD1 TRP A 37 16.460 36.125 28.623 1.00 0.00 H new ATOM 0 HE1 TRP A 37 15.549 38.440 29.271 1.00 0.00 H new ATOM 0 HE3 TRP A 37 12.370 34.669 31.366 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 13.431 39.511 30.877 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 10.945 36.372 32.458 1.00 0.00 H new ATOM 0 HH2 TRP A 37 11.494 38.787 32.272 1.00 0.00 H new ATOM 657 N THR A 38 16.871 31.524 31.395 1.00 0.00 N ATOM 658 CA THR A 38 17.677 30.292 31.286 1.00 0.00 C ATOM 659 C THR A 38 17.841 29.519 32.605 1.00 0.00 C ATOM 660 O THR A 38 18.529 28.500 32.621 1.00 0.00 O ATOM 661 CB THR A 38 19.047 30.599 30.654 1.00 0.00 C ATOM 662 OG1 THR A 38 19.768 31.512 31.446 1.00 0.00 O ATOM 663 CG2 THR A 38 18.934 31.210 29.257 1.00 0.00 C ATOM 0 H THR A 38 17.361 32.265 31.897 1.00 0.00 H new ATOM 0 HA THR A 38 17.113 29.626 30.633 1.00 0.00 H new ATOM 0 HB THR A 38 19.558 29.638 30.587 1.00 0.00 H new ATOM 0 HG1 THR A 38 19.557 32.427 31.165 1.00 0.00 H new ATOM 0 HG21 THR A 38 19.932 31.404 28.863 1.00 0.00 H new ATOM 0 HG22 THR A 38 18.412 30.516 28.598 1.00 0.00 H new ATOM 0 HG23 THR A 38 18.377 32.145 29.313 1.00 0.00 H new ATOM 671 N ASN A 39 17.211 29.970 33.702 1.00 0.00 N ATOM 672 CA ASN A 39 17.365 29.441 35.071 1.00 0.00 C ATOM 673 C ASN A 39 18.833 29.367 35.567 1.00 0.00 C ATOM 674 O ASN A 39 19.255 28.408 36.221 1.00 0.00 O ATOM 675 CB ASN A 39 16.559 28.135 35.253 1.00 0.00 C ATOM 676 CG ASN A 39 16.444 27.736 36.720 1.00 0.00 C ATOM 677 OD1 ASN A 39 16.353 28.576 37.608 1.00 0.00 O ATOM 678 ND2 ASN A 39 16.456 26.464 37.033 1.00 0.00 N ATOM 0 H ASN A 39 16.551 30.747 33.659 1.00 0.00 H new ATOM 0 HA ASN A 39 16.924 30.176 35.745 1.00 0.00 H new ATOM 0 HB2 ASN A 39 15.562 28.263 34.833 1.00 0.00 H new ATOM 0 HB3 ASN A 39 17.040 27.331 34.695 1.00 0.00 H new ATOM 0 HD21 ASN A 39 16.390 26.179 38.010 1.00 0.00 H new ATOM 0 HD22 ASN A 39 16.531 25.759 36.300 1.00 0.00 H new ATOM 685 N LEU A 40 19.620 30.391 35.244 1.00 0.00 N ATOM 686 CA LEU A 40 21.017 30.580 35.652 1.00 0.00 C ATOM 687 C LEU A 40 21.126 31.546 36.851 1.00 0.00 C ATOM 688 O LEU A 40 20.127 32.074 37.355 1.00 0.00 O ATOM 689 CB LEU A 40 21.817 31.073 34.417 1.00 0.00 C ATOM 690 CG LEU A 40 22.682 29.999 33.737 1.00 0.00 C ATOM 691 CD1 LEU A 40 21.856 28.863 33.145 1.00 0.00 C ATOM 692 CD2 LEU A 40 23.481 30.633 32.597 1.00 0.00 C ATOM 0 H LEU A 40 19.285 31.156 34.658 1.00 0.00 H new ATOM 0 HA LEU A 40 21.441 29.636 35.996 1.00 0.00 H new ATOM 0 HB2 LEU A 40 21.116 31.473 33.684 1.00 0.00 H new ATOM 0 HB3 LEU A 40 22.461 31.897 34.724 1.00 0.00 H new ATOM 0 HG LEU A 40 23.332 29.588 34.509 1.00 0.00 H new ATOM 0 HD11 LEU A 40 22.520 28.135 32.678 1.00 0.00 H new ATOM 0 HD12 LEU A 40 21.285 28.378 33.936 1.00 0.00 H new ATOM 0 HD13 LEU A 40 21.172 29.262 32.396 1.00 0.00 H new ATOM 0 HD21 LEU A 40 24.094 29.872 32.115 1.00 0.00 H new ATOM 0 HD22 LEU A 40 22.795 31.062 31.867 1.00 0.00 H new ATOM 0 HD23 LEU A 40 24.124 31.418 32.996 1.00 0.00 H new ATOM 704 N THR A 41 22.360 31.817 37.273 1.00 0.00 N ATOM 705 CA THR A 41 22.758 33.052 37.972 1.00 0.00 C ATOM 706 C THR A 41 23.738 33.848 37.091 1.00 0.00 C ATOM 707 O THR A 41 24.341 33.281 36.172 1.00 0.00 O ATOM 708 CB THR A 41 23.339 32.758 39.363 1.00 0.00 C ATOM 709 OG1 THR A 41 24.505 31.967 39.295 1.00 0.00 O ATOM 710 CG2 THR A 41 22.348 32.036 40.275 1.00 0.00 C ATOM 0 H THR A 41 23.137 31.170 37.138 1.00 0.00 H new ATOM 0 HA THR A 41 21.871 33.662 38.140 1.00 0.00 H new ATOM 0 HB THR A 41 23.572 33.738 39.779 1.00 0.00 H new ATOM 0 HG1 THR A 41 24.843 31.805 40.200 1.00 0.00 H new ATOM 0 HG21 THR A 41 22.812 31.854 41.244 1.00 0.00 H new ATOM 0 HG22 THR A 41 21.460 32.653 40.408 1.00 0.00 H new ATOM 0 HG23 THR A 41 22.065 31.085 39.824 1.00 0.00 H new ATOM 718 N GLU A 42 23.895 35.162 37.300 1.00 0.00 N ATOM 719 CA GLU A 42 24.633 36.023 36.352 1.00 0.00 C ATOM 720 C GLU A 42 26.110 35.638 36.207 1.00 0.00 C ATOM 721 O GLU A 42 26.657 35.760 35.111 1.00 0.00 O ATOM 722 CB GLU A 42 24.440 37.525 36.657 1.00 0.00 C ATOM 723 CG GLU A 42 25.299 38.142 37.778 1.00 0.00 C ATOM 724 CD GLU A 42 26.783 38.351 37.417 1.00 0.00 C ATOM 725 OE1 GLU A 42 27.107 38.820 36.300 1.00 0.00 O ATOM 726 OE2 GLU A 42 27.671 38.107 38.270 1.00 0.00 O ATOM 0 H GLU A 42 23.524 35.655 38.112 1.00 0.00 H new ATOM 0 HA GLU A 42 24.187 35.841 35.374 1.00 0.00 H new ATOM 0 HB2 GLU A 42 24.634 38.082 35.740 1.00 0.00 H new ATOM 0 HB3 GLU A 42 23.392 37.684 36.911 1.00 0.00 H new ATOM 0 HG2 GLU A 42 24.869 39.104 38.058 1.00 0.00 H new ATOM 0 HG3 GLU A 42 25.241 37.499 38.656 1.00 0.00 H new ATOM 733 N ALA A 43 26.730 35.093 37.260 1.00 0.00 N ATOM 734 CA ALA A 43 28.087 34.556 37.219 1.00 0.00 C ATOM 735 C ALA A 43 28.266 33.507 36.112 1.00 0.00 C ATOM 736 O ALA A 43 29.251 33.555 35.379 1.00 0.00 O ATOM 737 CB ALA A 43 28.412 33.956 38.591 1.00 0.00 C ATOM 0 H ALA A 43 26.292 35.013 38.178 1.00 0.00 H new ATOM 0 HA ALA A 43 28.777 35.367 36.987 1.00 0.00 H new ATOM 0 HB1 ALA A 43 29.423 33.549 38.580 1.00 0.00 H new ATOM 0 HB2 ALA A 43 28.341 34.732 39.353 1.00 0.00 H new ATOM 0 HB3 ALA A 43 27.703 33.160 38.817 1.00 0.00 H new ATOM 743 N ARG A 44 27.283 32.618 35.912 1.00 0.00 N ATOM 744 CA ARG A 44 27.327 31.585 34.861 1.00 0.00 C ATOM 745 C ARG A 44 27.163 32.186 33.462 1.00 0.00 C ATOM 746 O ARG A 44 27.796 31.719 32.519 1.00 0.00 O ATOM 747 CB ARG A 44 26.291 30.481 35.136 1.00 0.00 C ATOM 748 CG ARG A 44 26.335 29.894 36.557 1.00 0.00 C ATOM 749 CD ARG A 44 27.662 29.234 36.981 1.00 0.00 C ATOM 750 NE ARG A 44 27.754 27.803 36.627 1.00 0.00 N ATOM 751 CZ ARG A 44 27.136 26.803 37.239 1.00 0.00 C ATOM 752 NH1 ARG A 44 26.198 26.974 38.120 1.00 0.00 N ATOM 753 NH2 ARG A 44 27.449 25.568 37.012 1.00 0.00 N1+ ATOM 0 H ARG A 44 26.432 32.593 36.474 1.00 0.00 H new ATOM 0 HA ARG A 44 28.316 31.127 34.888 1.00 0.00 H new ATOM 0 HB2 ARG A 44 25.295 30.884 34.955 1.00 0.00 H new ATOM 0 HB3 ARG A 44 26.443 29.674 34.420 1.00 0.00 H new ATOM 0 HG2 ARG A 44 26.108 30.692 37.264 1.00 0.00 H new ATOM 0 HG3 ARG A 44 25.540 29.153 36.646 1.00 0.00 H new ATOM 0 HD2 ARG A 44 28.489 29.769 36.513 1.00 0.00 H new ATOM 0 HD3 ARG A 44 27.782 29.341 38.059 1.00 0.00 H new ATOM 0 HE ARG A 44 28.350 27.561 35.836 1.00 0.00 H new ATOM 0 HH11 ARG A 44 25.902 27.917 38.373 1.00 0.00 H new ATOM 0 HH12 ARG A 44 25.757 26.166 38.559 1.00 0.00 H new ATOM 0 HH21 ARG A 44 28.189 25.343 36.347 1.00 0.00 H new ATOM 0 HH22 ARG A 44 26.956 24.819 37.498 1.00 0.00 H new ATOM 767 N VAL A 45 26.396 33.273 33.330 1.00 0.00 N ATOM 768 CA VAL A 45 26.302 34.054 32.079 1.00 0.00 C ATOM 769 C VAL A 45 27.628 34.770 31.786 1.00 0.00 C ATOM 770 O VAL A 45 28.108 34.734 30.653 1.00 0.00 O ATOM 771 CB VAL A 45 25.125 35.058 32.114 1.00 0.00 C ATOM 772 CG1 VAL A 45 24.951 35.776 30.767 1.00 0.00 C ATOM 773 CG2 VAL A 45 23.792 34.375 32.441 1.00 0.00 C ATOM 0 H VAL A 45 25.819 33.642 34.086 1.00 0.00 H new ATOM 0 HA VAL A 45 26.103 33.353 31.268 1.00 0.00 H new ATOM 0 HB VAL A 45 25.378 35.773 32.897 1.00 0.00 H new ATOM 0 HG11 VAL A 45 24.115 36.472 30.831 1.00 0.00 H new ATOM 0 HG12 VAL A 45 25.862 36.324 30.526 1.00 0.00 H new ATOM 0 HG13 VAL A 45 24.752 35.042 29.986 1.00 0.00 H new ATOM 0 HG21 VAL A 45 22.996 35.119 32.454 1.00 0.00 H new ATOM 0 HG22 VAL A 45 23.573 33.623 31.683 1.00 0.00 H new ATOM 0 HG23 VAL A 45 23.858 33.897 33.418 1.00 0.00 H new ATOM 783 N ARG A 46 28.264 35.363 32.804 1.00 0.00 N ATOM 784 CA ARG A 46 29.579 36.021 32.707 1.00 0.00 C ATOM 785 C ARG A 46 30.690 35.022 32.336 1.00 0.00 C ATOM 786 O ARG A 46 31.476 35.285 31.427 1.00 0.00 O ATOM 787 CB ARG A 46 29.860 36.747 34.040 1.00 0.00 C ATOM 788 CG ARG A 46 30.899 37.868 33.891 1.00 0.00 C ATOM 789 CD ARG A 46 31.395 38.407 35.242 1.00 0.00 C ATOM 790 NE ARG A 46 30.314 38.920 36.115 1.00 0.00 N ATOM 791 CZ ARG A 46 30.351 40.001 36.874 1.00 0.00 C ATOM 792 NH1 ARG A 46 31.349 40.831 36.877 1.00 0.00 N ATOM 793 NH2 ARG A 46 29.372 40.257 37.682 1.00 0.00 N1+ ATOM 0 H ARG A 46 27.870 35.401 33.744 1.00 0.00 H new ATOM 0 HA ARG A 46 29.566 36.754 31.900 1.00 0.00 H new ATOM 0 HB2 ARG A 46 28.930 37.166 34.425 1.00 0.00 H new ATOM 0 HB3 ARG A 46 30.213 36.025 34.776 1.00 0.00 H new ATOM 0 HG2 ARG A 46 31.749 37.495 33.320 1.00 0.00 H new ATOM 0 HG3 ARG A 46 30.464 38.686 33.317 1.00 0.00 H new ATOM 0 HD2 ARG A 46 31.926 37.613 35.766 1.00 0.00 H new ATOM 0 HD3 ARG A 46 32.114 39.206 35.062 1.00 0.00 H new ATOM 0 HE ARG A 46 29.448 38.381 36.132 1.00 0.00 H new ATOM 0 HH11 ARG A 46 32.154 40.663 36.274 1.00 0.00 H new ATOM 0 HH12 ARG A 46 31.328 41.652 37.482 1.00 0.00 H new ATOM 0 HH21 ARG A 46 28.573 39.624 37.732 1.00 0.00 H new ATOM 0 HH22 ARG A 46 29.400 41.091 38.268 1.00 0.00 H new ATOM 807 N VAL A 47 30.683 33.846 32.968 1.00 0.00 N ATOM 808 CA VAL A 47 31.513 32.678 32.628 1.00 0.00 C ATOM 809 C VAL A 47 31.304 32.251 31.175 1.00 0.00 C ATOM 810 O VAL A 47 32.292 32.059 30.465 1.00 0.00 O ATOM 811 CB VAL A 47 31.212 31.510 33.599 1.00 0.00 C ATOM 812 CG1 VAL A 47 31.607 30.118 33.086 1.00 0.00 C ATOM 813 CG2 VAL A 47 31.944 31.730 34.925 1.00 0.00 C ATOM 0 H VAL A 47 30.073 33.670 33.766 1.00 0.00 H new ATOM 0 HA VAL A 47 32.560 32.960 32.736 1.00 0.00 H new ATOM 0 HB VAL A 47 30.128 31.520 33.710 1.00 0.00 H new ATOM 0 HG11 VAL A 47 31.356 29.369 33.837 1.00 0.00 H new ATOM 0 HG12 VAL A 47 31.066 29.903 32.164 1.00 0.00 H new ATOM 0 HG13 VAL A 47 32.679 30.092 32.892 1.00 0.00 H new ATOM 0 HG21 VAL A 47 31.727 30.904 35.602 1.00 0.00 H new ATOM 0 HG22 VAL A 47 33.018 31.778 34.744 1.00 0.00 H new ATOM 0 HG23 VAL A 47 31.610 32.665 35.374 1.00 0.00 H new ATOM 823 N TRP A 48 30.055 32.139 30.710 1.00 0.00 N ATOM 824 CA TRP A 48 29.776 31.767 29.323 1.00 0.00 C ATOM 825 C TRP A 48 30.329 32.804 28.339 1.00 0.00 C ATOM 826 O TRP A 48 31.021 32.428 27.396 1.00 0.00 O ATOM 827 CB TRP A 48 28.275 31.536 29.104 1.00 0.00 C ATOM 828 CG TRP A 48 27.953 30.860 27.802 1.00 0.00 C ATOM 829 CD1 TRP A 48 27.831 29.525 27.641 1.00 0.00 C ATOM 830 CD2 TRP A 48 27.735 31.438 26.474 1.00 0.00 C ATOM 831 NE1 TRP A 48 27.562 29.232 26.321 1.00 0.00 N ATOM 832 CE2 TRP A 48 27.467 30.377 25.557 1.00 0.00 C ATOM 833 CE3 TRP A 48 27.751 32.747 25.944 1.00 0.00 C ATOM 834 CZ2 TRP A 48 27.213 30.602 24.195 1.00 0.00 C ATOM 835 CZ3 TRP A 48 27.495 32.985 24.579 1.00 0.00 C ATOM 836 CH2 TRP A 48 27.220 31.918 23.706 1.00 0.00 C ATOM 0 H TRP A 48 29.222 32.301 31.276 1.00 0.00 H new ATOM 0 HA TRP A 48 30.290 30.826 29.126 1.00 0.00 H new ATOM 0 HB2 TRP A 48 27.886 30.931 29.923 1.00 0.00 H new ATOM 0 HB3 TRP A 48 27.759 32.495 29.143 1.00 0.00 H new ATOM 0 HD1 TRP A 48 27.930 28.794 28.430 1.00 0.00 H new ATOM 0 HE1 TRP A 48 27.448 28.287 25.955 1.00 0.00 H new ATOM 0 HE3 TRP A 48 27.963 33.581 26.597 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 27.015 29.773 23.532 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 27.510 33.996 24.200 1.00 0.00 H new ATOM 0 HH2 TRP A 48 27.015 32.110 22.663 1.00 0.00 H new ATOM 847 N PHE A 49 30.110 34.101 28.582 1.00 0.00 N ATOM 848 CA PHE A 49 30.603 35.167 27.703 1.00 0.00 C ATOM 849 C PHE A 49 32.139 35.221 27.640 1.00 0.00 C ATOM 850 O PHE A 49 32.692 35.157 26.537 1.00 0.00 O ATOM 851 CB PHE A 49 29.968 36.517 28.078 1.00 0.00 C ATOM 852 CG PHE A 49 28.713 36.814 27.273 1.00 0.00 C ATOM 853 CD1 PHE A 49 27.511 36.132 27.544 1.00 0.00 C ATOM 854 CD2 PHE A 49 28.767 37.722 26.197 1.00 0.00 C ATOM 855 CE1 PHE A 49 26.379 36.335 26.733 1.00 0.00 C ATOM 856 CE2 PHE A 49 27.635 37.931 25.388 1.00 0.00 C ATOM 857 CZ PHE A 49 26.446 37.229 25.651 1.00 0.00 C ATOM 0 H PHE A 49 29.588 34.440 29.390 1.00 0.00 H new ATOM 0 HA PHE A 49 30.287 34.931 26.687 1.00 0.00 H new ATOM 0 HB2 PHE A 49 29.723 36.517 29.140 1.00 0.00 H new ATOM 0 HB3 PHE A 49 30.695 37.313 27.919 1.00 0.00 H new ATOM 0 HD1 PHE A 49 27.458 35.449 28.379 1.00 0.00 H new ATOM 0 HD2 PHE A 49 29.681 38.260 25.992 1.00 0.00 H new ATOM 0 HE1 PHE A 49 25.461 35.805 26.942 1.00 0.00 H new ATOM 0 HE2 PHE A 49 27.680 38.630 24.566 1.00 0.00 H new ATOM 0 HZ PHE A 49 25.582 37.377 25.020 1.00 0.00 H new ATOM 867 N LYS A 50 32.854 35.215 28.776 1.00 0.00 N ATOM 868 CA LYS A 50 34.328 35.273 28.745 1.00 0.00 C ATOM 869 C LYS A 50 34.964 33.995 28.184 1.00 0.00 C ATOM 870 O LYS A 50 35.918 34.085 27.413 1.00 0.00 O ATOM 871 CB LYS A 50 34.898 35.740 30.094 1.00 0.00 C ATOM 872 CG LYS A 50 34.868 34.681 31.206 1.00 0.00 C ATOM 873 CD LYS A 50 34.974 35.275 32.620 1.00 0.00 C ATOM 874 CE LYS A 50 36.324 35.903 33.010 1.00 0.00 C ATOM 875 NZ LYS A 50 36.515 37.277 32.481 1.00 0.00 N1+ ATOM 0 H LYS A 50 32.448 35.172 29.711 1.00 0.00 H new ATOM 0 HA LYS A 50 34.616 36.040 28.026 1.00 0.00 H new ATOM 0 HB2 LYS A 50 35.929 36.062 29.945 1.00 0.00 H new ATOM 0 HB3 LYS A 50 34.337 36.613 30.427 1.00 0.00 H new ATOM 0 HG2 LYS A 50 33.943 34.110 31.129 1.00 0.00 H new ATOM 0 HG3 LYS A 50 35.689 33.980 31.052 1.00 0.00 H new ATOM 0 HD2 LYS A 50 34.202 36.037 32.727 1.00 0.00 H new ATOM 0 HD3 LYS A 50 34.746 34.487 33.337 1.00 0.00 H new ATOM 0 HE2 LYS A 50 36.404 35.927 34.097 1.00 0.00 H new ATOM 0 HE3 LYS A 50 37.130 35.267 32.645 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 37.188 37.791 33.084 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 36.887 37.227 31.511 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 35.603 37.777 32.476 1.00 0.00 H new ATOM 889 N ASN A 51 34.381 32.813 28.417 1.00 0.00 N ATOM 890 CA ASN A 51 34.824 31.590 27.731 1.00 0.00 C ATOM 891 C ASN A 51 34.395 31.545 26.249 1.00 0.00 C ATOM 892 O ASN A 51 35.085 30.927 25.444 1.00 0.00 O ATOM 893 CB ASN A 51 34.423 30.332 28.513 1.00 0.00 C ATOM 894 CG ASN A 51 35.221 30.188 29.797 1.00 0.00 C ATOM 895 OD1 ASN A 51 36.381 29.805 29.804 1.00 0.00 O ATOM 896 ND2 ASN A 51 34.636 30.534 30.915 1.00 0.00 N ATOM 0 H ASN A 51 33.608 32.676 29.069 1.00 0.00 H new ATOM 0 HA ASN A 51 35.914 31.612 27.710 1.00 0.00 H new ATOM 0 HB2 ASN A 51 33.360 30.374 28.749 1.00 0.00 H new ATOM 0 HB3 ASN A 51 34.577 29.452 27.889 1.00 0.00 H new ATOM 0 HD21 ASN A 51 35.149 30.484 31.795 1.00 0.00 H new ATOM 0 HD22 ASN A 51 33.667 30.853 30.906 1.00 0.00 H new ATOM 903 N ARG A 52 33.349 32.272 25.826 1.00 0.00 N ATOM 904 CA ARG A 52 33.041 32.516 24.402 1.00 0.00 C ATOM 905 C ARG A 52 34.051 33.471 23.753 1.00 0.00 C ATOM 906 O ARG A 52 34.185 33.467 22.532 1.00 0.00 O ATOM 907 CB ARG A 52 31.585 33.010 24.253 1.00 0.00 C ATOM 908 CG ARG A 52 30.993 32.940 22.831 1.00 0.00 C ATOM 909 CD ARG A 52 30.953 31.526 22.228 1.00 0.00 C ATOM 910 NE ARG A 52 30.284 30.560 23.118 1.00 0.00 N ATOM 911 CZ ARG A 52 30.241 29.249 22.973 1.00 0.00 C ATOM 912 NH1 ARG A 52 30.720 28.624 21.936 1.00 0.00 N1+ ATOM 913 NH2 ARG A 52 29.697 28.511 23.890 1.00 0.00 N ATOM 0 H ARG A 52 32.686 32.712 26.465 1.00 0.00 H new ATOM 0 HA ARG A 52 33.133 31.573 23.863 1.00 0.00 H new ATOM 0 HB2 ARG A 52 30.952 32.423 24.918 1.00 0.00 H new ATOM 0 HB3 ARG A 52 31.535 34.043 24.596 1.00 0.00 H new ATOM 0 HG2 ARG A 52 29.980 33.341 22.852 1.00 0.00 H new ATOM 0 HG3 ARG A 52 31.578 33.585 22.175 1.00 0.00 H new ATOM 0 HD2 ARG A 52 30.433 31.556 21.270 1.00 0.00 H new ATOM 0 HD3 ARG A 52 31.970 31.189 22.028 1.00 0.00 H new ATOM 0 HE ARG A 52 29.804 30.945 23.931 1.00 0.00 H new ATOM 0 HH11 ARG A 52 31.157 29.151 21.180 1.00 0.00 H new ATOM 0 HH12 ARG A 52 30.658 27.607 21.880 1.00 0.00 H new ATOM 0 HH21 ARG A 52 29.302 28.944 24.725 1.00 0.00 H new ATOM 0 HH22 ARG A 52 29.664 27.498 23.777 1.00 0.00 H new