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 Single : A 9 THR OG1 : rot 180:sc= 0.152 USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 11 GLN : amide:sc= 0.499 X(o=0.5,f=0) USER MOD Single : A 12 GLN : amide:sc= 0.878 X(o=0.88,f=0.55) USER MOD Single : A 14 GLN : amide:sc= 0.591 K(o=0.59,f=0) USER MOD Single : A 19 THR OG1 : rot 72:sc= 1.11 USER MOD Single : A 21 GLN : amide:sc= -0.086 X(o=-0.086,f=-0.14) USER MOD Single : A 23 ASN : amide:sc= 0.433 K(o=0.43,f=-4.2!) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 MET CE :methyl -175:sc= 0 (180deg=-0.043) USER MOD Single : A 29 SER OG : rot -92:sc= 1.28 USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot -86:sc= 1.27 USER MOD Single : A 39 ASN : amide:sc= 0 X(o=0,f=-0.16) 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 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 178 N THR A 9 22.921 23.929 29.489 1.00 0.00 N ATOM 179 CA THR A 9 22.097 23.011 28.676 1.00 0.00 C ATOM 180 C THR A 9 21.858 23.608 27.283 1.00 0.00 C ATOM 181 O THR A 9 22.013 24.816 27.098 1.00 0.00 O ATOM 182 CB THR A 9 20.734 22.724 29.341 1.00 0.00 C ATOM 183 OG1 THR A 9 19.889 23.846 29.230 1.00 0.00 O ATOM 184 CG2 THR A 9 20.811 22.361 30.823 1.00 0.00 C ATOM 0 HA THR A 9 22.645 22.072 28.593 1.00 0.00 H new ATOM 0 HB THR A 9 20.346 21.858 28.805 1.00 0.00 H new ATOM 0 HG1 THR A 9 19.028 23.650 29.654 1.00 0.00 H new ATOM 0 HG21 THR A 9 19.807 22.177 31.205 1.00 0.00 H new ATOM 0 HG22 THR A 9 21.417 21.463 30.947 1.00 0.00 H new ATOM 0 HG23 THR A 9 21.264 23.184 31.376 1.00 0.00 H new ATOM 192 N SER A 10 21.408 22.827 26.295 1.00 0.00 N ATOM 193 CA SER A 10 21.027 23.373 24.977 1.00 0.00 C ATOM 194 C SER A 10 19.878 24.393 25.077 1.00 0.00 C ATOM 195 O SER A 10 19.904 25.429 24.414 1.00 0.00 O ATOM 196 CB SER A 10 20.657 22.250 24.006 1.00 0.00 C ATOM 197 OG SER A 10 21.769 21.390 23.838 1.00 0.00 O ATOM 0 H SER A 10 21.297 21.816 26.377 1.00 0.00 H new ATOM 0 HA SER A 10 21.899 23.900 24.591 1.00 0.00 H new ATOM 0 HB2 SER A 10 19.804 21.689 24.389 1.00 0.00 H new ATOM 0 HB3 SER A 10 20.358 22.669 23.045 1.00 0.00 H new ATOM 0 HG SER A 10 21.534 20.669 23.218 1.00 0.00 H new ATOM 203 N GLN A 11 18.922 24.158 25.981 1.00 0.00 N ATOM 204 CA GLN A 11 17.832 25.082 26.307 1.00 0.00 C ATOM 205 C GLN A 11 18.320 26.407 26.933 1.00 0.00 C ATOM 206 O GLN A 11 17.664 27.436 26.749 1.00 0.00 O ATOM 207 CB GLN A 11 16.854 24.333 27.232 1.00 0.00 C ATOM 208 CG GLN A 11 15.633 25.130 27.713 1.00 0.00 C ATOM 209 CD GLN A 11 14.709 25.522 26.568 1.00 0.00 C ATOM 210 OE1 GLN A 11 13.739 24.837 26.276 1.00 0.00 O ATOM 211 NE2 GLN A 11 14.981 26.590 25.857 1.00 0.00 N ATOM 0 H GLN A 11 18.884 23.294 26.522 1.00 0.00 H new ATOM 0 HA GLN A 11 17.333 25.386 25.387 1.00 0.00 H new ATOM 0 HB2 GLN A 11 16.499 23.445 26.709 1.00 0.00 H new ATOM 0 HB3 GLN A 11 17.405 23.989 28.107 1.00 0.00 H new ATOM 0 HG2 GLN A 11 15.077 24.536 28.438 1.00 0.00 H new ATOM 0 HG3 GLN A 11 15.970 26.029 28.229 1.00 0.00 H new ATOM 0 HE21 GLN A 11 15.788 27.168 26.093 1.00 0.00 H new ATOM 0 HE22 GLN A 11 14.386 26.843 25.068 1.00 0.00 H new ATOM 220 N GLN A 12 19.452 26.415 27.647 1.00 0.00 N ATOM 221 CA GLN A 12 20.109 27.638 28.139 1.00 0.00 C ATOM 222 C GLN A 12 20.944 28.311 27.030 1.00 0.00 C ATOM 223 O GLN A 12 20.881 29.527 26.848 1.00 0.00 O ATOM 224 CB GLN A 12 20.976 27.302 29.371 1.00 0.00 C ATOM 225 CG GLN A 12 20.163 26.856 30.605 1.00 0.00 C ATOM 226 CD GLN A 12 21.034 26.318 31.744 1.00 0.00 C ATOM 227 OE1 GLN A 12 22.028 25.636 31.548 1.00 0.00 O ATOM 228 NE2 GLN A 12 20.713 26.580 32.987 1.00 0.00 N ATOM 0 H GLN A 12 19.947 25.561 27.904 1.00 0.00 H new ATOM 0 HA GLN A 12 19.342 28.353 28.437 1.00 0.00 H new ATOM 0 HB2 GLN A 12 21.677 26.511 29.105 1.00 0.00 H new ATOM 0 HB3 GLN A 12 21.569 28.178 29.636 1.00 0.00 H new ATOM 0 HG2 GLN A 12 19.580 27.701 30.971 1.00 0.00 H new ATOM 0 HG3 GLN A 12 19.454 26.085 30.304 1.00 0.00 H new ATOM 0 HE21 GLN A 12 19.890 27.146 33.193 1.00 0.00 H new ATOM 0 HE22 GLN A 12 21.286 26.218 33.749 1.00 0.00 H new ATOM 237 N LEU A 13 21.683 27.523 26.240 1.00 0.00 N ATOM 238 CA LEU A 13 22.545 27.993 25.146 1.00 0.00 C ATOM 239 C LEU A 13 21.763 28.696 24.026 1.00 0.00 C ATOM 240 O LEU A 13 22.248 29.689 23.488 1.00 0.00 O ATOM 241 CB LEU A 13 23.358 26.805 24.600 1.00 0.00 C ATOM 242 CG LEU A 13 24.464 26.322 25.561 1.00 0.00 C ATOM 243 CD1 LEU A 13 24.929 24.916 25.190 1.00 0.00 C ATOM 244 CD2 LEU A 13 25.684 27.245 25.528 1.00 0.00 C ATOM 0 H LEU A 13 21.699 26.509 26.347 1.00 0.00 H new ATOM 0 HA LEU A 13 23.220 28.747 25.550 1.00 0.00 H new ATOM 0 HB2 LEU A 13 22.681 25.976 24.393 1.00 0.00 H new ATOM 0 HB3 LEU A 13 23.812 27.091 23.651 1.00 0.00 H new ATOM 0 HG LEU A 13 24.030 26.327 26.561 1.00 0.00 H new ATOM 0 HD11 LEU A 13 25.709 24.596 25.881 1.00 0.00 H new ATOM 0 HD12 LEU A 13 24.087 24.227 25.249 1.00 0.00 H new ATOM 0 HD13 LEU A 13 25.324 24.920 24.174 1.00 0.00 H new ATOM 0 HD21 LEU A 13 26.441 26.872 26.218 1.00 0.00 H new ATOM 0 HD22 LEU A 13 26.094 27.270 24.518 1.00 0.00 H new ATOM 0 HD23 LEU A 13 25.387 28.251 25.824 1.00 0.00 H new ATOM 256 N GLN A 14 20.534 28.260 23.731 1.00 0.00 N ATOM 257 CA GLN A 14 19.639 28.931 22.777 1.00 0.00 C ATOM 258 C GLN A 14 19.253 30.369 23.187 1.00 0.00 C ATOM 259 O GLN A 14 18.927 31.160 22.305 1.00 0.00 O ATOM 260 CB GLN A 14 18.389 28.061 22.545 1.00 0.00 C ATOM 261 CG GLN A 14 18.592 27.000 21.443 1.00 0.00 C ATOM 262 CD GLN A 14 17.951 27.412 20.116 1.00 0.00 C ATOM 263 OE1 GLN A 14 16.779 27.136 19.863 1.00 0.00 O ATOM 264 NE2 GLN A 14 18.643 28.099 19.231 1.00 0.00 N ATOM 0 H GLN A 14 20.127 27.424 24.150 1.00 0.00 H new ATOM 0 HA GLN A 14 20.192 29.041 21.844 1.00 0.00 H new ATOM 0 HB2 GLN A 14 18.121 27.563 23.477 1.00 0.00 H new ATOM 0 HB3 GLN A 14 17.551 28.703 22.274 1.00 0.00 H new ATOM 0 HG2 GLN A 14 19.659 26.835 21.293 1.00 0.00 H new ATOM 0 HG3 GLN A 14 18.166 26.052 21.771 1.00 0.00 H new ATOM 0 HE21 GLN A 14 19.616 28.339 19.420 1.00 0.00 H new ATOM 0 HE22 GLN A 14 18.206 28.391 18.357 1.00 0.00 H new ATOM 273 N GLU A 15 19.322 30.756 24.467 1.00 0.00 N ATOM 274 CA GLU A 15 19.140 32.161 24.891 1.00 0.00 C ATOM 275 C GLU A 15 20.464 32.949 24.843 1.00 0.00 C ATOM 276 O GLU A 15 20.487 34.139 24.512 1.00 0.00 O ATOM 277 CB GLU A 15 18.536 32.232 26.308 1.00 0.00 C ATOM 278 CG GLU A 15 17.207 31.483 26.502 1.00 0.00 C ATOM 279 CD GLU A 15 16.091 31.981 25.575 1.00 0.00 C ATOM 280 OE1 GLU A 15 15.337 32.914 25.950 1.00 0.00 O ATOM 281 OE2 GLU A 15 15.914 31.404 24.477 1.00 0.00 O ATOM 0 H GLU A 15 19.504 30.113 25.238 1.00 0.00 H new ATOM 0 HA GLU A 15 18.448 32.622 24.186 1.00 0.00 H new ATOM 0 HB2 GLU A 15 19.264 31.833 27.014 1.00 0.00 H new ATOM 0 HB3 GLU A 15 18.383 33.280 26.566 1.00 0.00 H new ATOM 0 HG2 GLU A 15 17.368 30.419 26.327 1.00 0.00 H new ATOM 0 HG3 GLU A 15 16.885 31.590 27.538 1.00 0.00 H new ATOM 288 N LEU A 16 21.588 32.282 25.127 1.00 0.00 N ATOM 289 CA LEU A 16 22.930 32.872 25.095 1.00 0.00 C ATOM 290 C LEU A 16 23.367 33.226 23.662 1.00 0.00 C ATOM 291 O LEU A 16 23.823 34.344 23.417 1.00 0.00 O ATOM 292 CB LEU A 16 23.920 31.907 25.779 1.00 0.00 C ATOM 293 CG LEU A 16 23.724 31.769 27.303 1.00 0.00 C ATOM 294 CD1 LEU A 16 24.487 30.560 27.845 1.00 0.00 C ATOM 295 CD2 LEU A 16 24.236 33.007 28.048 1.00 0.00 C ATOM 0 H LEU A 16 21.590 31.297 25.391 1.00 0.00 H new ATOM 0 HA LEU A 16 22.918 33.813 25.644 1.00 0.00 H new ATOM 0 HB2 LEU A 16 23.824 30.922 25.322 1.00 0.00 H new ATOM 0 HB3 LEU A 16 24.936 32.250 25.585 1.00 0.00 H new ATOM 0 HG LEU A 16 22.653 31.650 27.467 1.00 0.00 H new ATOM 0 HD11 LEU A 16 24.333 30.485 28.921 1.00 0.00 H new ATOM 0 HD12 LEU A 16 24.123 29.653 27.362 1.00 0.00 H new ATOM 0 HD13 LEU A 16 25.551 30.679 27.639 1.00 0.00 H new ATOM 0 HD21 LEU A 16 24.083 32.876 29.119 1.00 0.00 H new ATOM 0 HD22 LEU A 16 25.299 33.139 27.847 1.00 0.00 H new ATOM 0 HD23 LEU A 16 23.691 33.888 27.708 1.00 0.00 H new ATOM 307 N GLU A 17 23.157 32.332 22.691 1.00 0.00 N ATOM 308 CA GLU A 17 23.479 32.614 21.283 1.00 0.00 C ATOM 309 C GLU A 17 22.495 33.605 20.637 1.00 0.00 C ATOM 310 O GLU A 17 22.909 34.456 19.848 1.00 0.00 O ATOM 311 CB GLU A 17 23.636 31.313 20.477 1.00 0.00 C ATOM 312 CG GLU A 17 22.315 30.610 20.129 1.00 0.00 C ATOM 313 CD GLU A 17 22.513 29.279 19.391 1.00 0.00 C ATOM 314 OE1 GLU A 17 23.660 28.799 19.220 1.00 0.00 O ATOM 315 OE2 GLU A 17 21.499 28.701 18.930 1.00 0.00 O ATOM 0 H GLU A 17 22.765 31.404 22.852 1.00 0.00 H new ATOM 0 HA GLU A 17 24.446 33.117 21.266 1.00 0.00 H new ATOM 0 HB2 GLU A 17 24.167 31.537 19.552 1.00 0.00 H new ATOM 0 HB3 GLU A 17 24.260 30.623 21.045 1.00 0.00 H new ATOM 0 HG2 GLU A 17 21.755 30.429 21.046 1.00 0.00 H new ATOM 0 HG3 GLU A 17 21.710 31.274 19.511 1.00 0.00 H new ATOM 322 N ALA A 18 21.213 33.568 21.023 1.00 0.00 N ATOM 323 CA ALA A 18 20.213 34.541 20.580 1.00 0.00 C ATOM 324 C ALA A 18 20.473 35.952 21.143 1.00 0.00 C ATOM 325 O ALA A 18 20.150 36.944 20.480 1.00 0.00 O ATOM 326 CB ALA A 18 18.827 34.027 20.975 1.00 0.00 C ATOM 0 H ALA A 18 20.841 32.858 21.654 1.00 0.00 H new ATOM 0 HA ALA A 18 20.276 34.641 19.496 1.00 0.00 H new ATOM 0 HB1 ALA A 18 18.069 34.740 20.652 1.00 0.00 H new ATOM 0 HB2 ALA A 18 18.646 33.064 20.497 1.00 0.00 H new ATOM 0 HB3 ALA A 18 18.777 33.910 22.058 1.00 0.00 H new ATOM 332 N THR A 19 21.116 36.049 22.312 1.00 0.00 N ATOM 333 CA THR A 19 21.689 37.303 22.821 1.00 0.00 C ATOM 334 C THR A 19 22.888 37.728 21.973 1.00 0.00 C ATOM 335 O THR A 19 22.889 38.840 21.451 1.00 0.00 O ATOM 336 CB THR A 19 22.108 37.187 24.294 1.00 0.00 C ATOM 337 OG1 THR A 19 21.007 36.823 25.094 1.00 0.00 O ATOM 338 CG2 THR A 19 22.637 38.514 24.844 1.00 0.00 C ATOM 0 H THR A 19 21.255 35.255 22.937 1.00 0.00 H new ATOM 0 HA THR A 19 20.910 38.063 22.753 1.00 0.00 H new ATOM 0 HB THR A 19 22.892 36.430 24.329 1.00 0.00 H new ATOM 0 HG1 THR A 19 20.778 35.885 24.928 1.00 0.00 H new ATOM 0 HG21 THR A 19 22.922 38.387 25.888 1.00 0.00 H new ATOM 0 HG22 THR A 19 23.507 38.827 24.266 1.00 0.00 H new ATOM 0 HG23 THR A 19 21.860 39.274 24.770 1.00 0.00 H new ATOM 346 N PHE A 20 23.881 36.852 21.770 1.00 0.00 N ATOM 347 CA PHE A 20 25.080 37.155 20.971 1.00 0.00 C ATOM 348 C PHE A 20 24.744 37.660 19.556 1.00 0.00 C ATOM 349 O PHE A 20 25.389 38.589 19.069 1.00 0.00 O ATOM 350 CB PHE A 20 25.985 35.911 20.929 1.00 0.00 C ATOM 351 CG PHE A 20 26.998 35.891 19.797 1.00 0.00 C ATOM 352 CD1 PHE A 20 28.081 36.790 19.788 1.00 0.00 C ATOM 353 CD2 PHE A 20 26.819 35.006 18.713 1.00 0.00 C ATOM 354 CE1 PHE A 20 28.974 36.809 18.700 1.00 0.00 C ATOM 355 CE2 PHE A 20 27.718 35.020 17.632 1.00 0.00 C ATOM 356 CZ PHE A 20 28.794 35.924 17.624 1.00 0.00 C ATOM 0 H PHE A 20 23.877 35.908 22.157 1.00 0.00 H new ATOM 0 HA PHE A 20 25.611 37.975 21.454 1.00 0.00 H new ATOM 0 HB2 PHE A 20 26.520 35.837 21.876 1.00 0.00 H new ATOM 0 HB3 PHE A 20 25.355 35.025 20.849 1.00 0.00 H new ATOM 0 HD1 PHE A 20 28.227 37.466 20.617 1.00 0.00 H new ATOM 0 HD2 PHE A 20 25.989 34.315 18.713 1.00 0.00 H new ATOM 0 HE1 PHE A 20 29.799 37.506 18.692 1.00 0.00 H new ATOM 0 HE2 PHE A 20 27.582 34.336 16.808 1.00 0.00 H new ATOM 0 HZ PHE A 20 29.482 35.938 16.791 1.00 0.00 H new ATOM 366 N GLN A 21 23.698 37.124 18.918 1.00 0.00 N ATOM 367 CA GLN A 21 23.232 37.575 17.602 1.00 0.00 C ATOM 368 C GLN A 21 22.723 39.029 17.567 1.00 0.00 C ATOM 369 O GLN A 21 22.784 39.644 16.501 1.00 0.00 O ATOM 370 CB GLN A 21 22.150 36.605 17.088 1.00 0.00 C ATOM 371 CG GLN A 21 22.752 35.328 16.482 1.00 0.00 C ATOM 372 CD GLN A 21 23.433 35.602 15.143 1.00 0.00 C ATOM 373 OE1 GLN A 21 24.637 35.816 15.059 1.00 0.00 O ATOM 374 NE2 GLN A 21 22.705 35.639 14.052 1.00 0.00 N ATOM 0 H GLN A 21 23.146 36.358 19.304 1.00 0.00 H new ATOM 0 HA GLN A 21 24.101 37.567 16.944 1.00 0.00 H new ATOM 0 HB2 GLN A 21 21.486 36.336 17.910 1.00 0.00 H new ATOM 0 HB3 GLN A 21 21.541 37.108 16.337 1.00 0.00 H new ATOM 0 HG2 GLN A 21 23.475 34.902 17.177 1.00 0.00 H new ATOM 0 HG3 GLN A 21 21.966 34.585 16.345 1.00 0.00 H new ATOM 0 HE21 GLN A 21 21.701 35.463 14.102 1.00 0.00 H new ATOM 0 HE22 GLN A 21 23.143 35.843 13.154 1.00 0.00 H new ATOM 383 N ARG A 22 22.260 39.604 18.689 1.00 0.00 N ATOM 384 CA ARG A 22 21.781 41.004 18.763 1.00 0.00 C ATOM 385 C ARG A 22 22.740 41.954 19.493 1.00 0.00 C ATOM 386 O ARG A 22 22.777 43.142 19.164 1.00 0.00 O ATOM 387 CB ARG A 22 20.336 41.039 19.304 1.00 0.00 C ATOM 388 CG ARG A 22 20.204 41.006 20.840 1.00 0.00 C ATOM 389 CD ARG A 22 18.793 40.642 21.318 1.00 0.00 C ATOM 390 NE ARG A 22 17.748 41.517 20.756 1.00 0.00 N ATOM 391 CZ ARG A 22 16.446 41.317 20.830 1.00 0.00 C ATOM 392 NH1 ARG A 22 15.919 40.338 21.508 1.00 0.00 N1+ ATOM 393 NH2 ARG A 22 15.630 42.109 20.208 1.00 0.00 N ATOM 0 H ARG A 22 22.205 39.111 19.580 1.00 0.00 H new ATOM 0 HA ARG A 22 21.765 41.401 17.748 1.00 0.00 H new ATOM 0 HB2 ARG A 22 19.849 41.941 18.934 1.00 0.00 H new ATOM 0 HB3 ARG A 22 19.791 40.190 18.891 1.00 0.00 H new ATOM 0 HG2 ARG A 22 20.915 40.285 21.244 1.00 0.00 H new ATOM 0 HG3 ARG A 22 20.476 41.982 21.243 1.00 0.00 H new ATOM 0 HD2 ARG A 22 18.579 39.609 21.045 1.00 0.00 H new ATOM 0 HD3 ARG A 22 18.759 40.698 22.406 1.00 0.00 H new ATOM 0 HE ARG A 22 18.060 42.354 20.265 1.00 0.00 H new ATOM 0 HH11 ARG A 22 16.519 39.685 22.012 1.00 0.00 H new ATOM 0 HH12 ARG A 22 14.906 40.224 21.535 1.00 0.00 H new ATOM 0 HH21 ARG A 22 15.994 42.888 19.660 1.00 0.00 H new ATOM 0 HH22 ARG A 22 14.624 41.953 20.266 1.00 0.00 H new ATOM 407 N ASN A 23 23.520 41.440 20.447 1.00 0.00 N ATOM 408 CA ASN A 23 24.473 42.192 21.261 1.00 0.00 C ATOM 409 C ASN A 23 25.653 41.305 21.708 1.00 0.00 C ATOM 410 O ASN A 23 25.479 40.340 22.453 1.00 0.00 O ATOM 411 CB ASN A 23 23.711 42.760 22.474 1.00 0.00 C ATOM 412 CG ASN A 23 24.538 43.688 23.345 1.00 0.00 C ATOM 413 OD1 ASN A 23 25.706 43.963 23.093 1.00 0.00 O ATOM 414 ND2 ASN A 23 23.940 44.200 24.389 1.00 0.00 N ATOM 0 H ASN A 23 23.503 40.447 20.682 1.00 0.00 H new ATOM 0 HA ASN A 23 24.903 43.004 20.675 1.00 0.00 H new ATOM 0 HB2 ASN A 23 22.833 43.299 22.118 1.00 0.00 H new ATOM 0 HB3 ASN A 23 23.351 41.932 23.084 1.00 0.00 H new ATOM 0 HD21 ASN A 23 24.446 44.836 25.005 1.00 0.00 H new ATOM 0 HD22 ASN A 23 22.968 43.963 24.587 1.00 0.00 H new ATOM 421 N ARG A 24 26.876 41.671 21.310 1.00 0.00 N ATOM 422 CA ARG A 24 28.124 40.969 21.679 1.00 0.00 C ATOM 423 C ARG A 24 28.592 41.265 23.109 1.00 0.00 C ATOM 424 O ARG A 24 29.368 40.488 23.664 1.00 0.00 O ATOM 425 CB ARG A 24 29.218 41.335 20.657 1.00 0.00 C ATOM 426 CG ARG A 24 28.910 40.764 19.264 1.00 0.00 C ATOM 427 CD ARG A 24 29.695 41.445 18.139 1.00 0.00 C ATOM 428 NE ARG A 24 31.140 41.154 18.177 1.00 0.00 N ATOM 429 CZ ARG A 24 31.970 41.302 17.159 1.00 0.00 C ATOM 430 NH1 ARG A 24 31.604 41.790 16.010 1.00 0.00 N ATOM 431 NH2 ARG A 24 33.212 40.942 17.277 1.00 0.00 N1+ ATOM 0 H ARG A 24 27.036 42.480 20.710 1.00 0.00 H new ATOM 0 HA ARG A 24 27.922 39.898 21.656 1.00 0.00 H new ATOM 0 HB2 ARG A 24 29.308 42.419 20.594 1.00 0.00 H new ATOM 0 HB3 ARG A 24 30.180 40.955 21.002 1.00 0.00 H new ATOM 0 HG2 ARG A 24 29.134 39.697 19.259 1.00 0.00 H new ATOM 0 HG3 ARG A 24 27.843 40.866 19.066 1.00 0.00 H new ATOM 0 HD2 ARG A 24 29.292 41.124 17.178 1.00 0.00 H new ATOM 0 HD3 ARG A 24 29.547 42.523 18.203 1.00 0.00 H new ATOM 0 HE ARG A 24 31.529 40.812 19.056 1.00 0.00 H new ATOM 0 HH11 ARG A 24 30.637 42.079 15.863 1.00 0.00 H new ATOM 0 HH12 ARG A 24 32.284 41.884 15.256 1.00 0.00 H new ATOM 0 HH21 ARG A 24 33.547 40.545 18.155 1.00 0.00 H new ATOM 0 HH22 ARG A 24 33.853 41.056 16.492 1.00 0.00 H new ATOM 445 N TYR A 25 28.129 42.368 23.701 1.00 0.00 N ATOM 446 CA TYR A 25 28.591 42.903 24.986 1.00 0.00 C ATOM 447 C TYR A 25 27.419 43.465 25.813 1.00 0.00 C ATOM 448 O TYR A 25 27.213 44.683 25.843 1.00 0.00 O ATOM 449 CB TYR A 25 29.669 43.967 24.729 1.00 0.00 C ATOM 450 CG TYR A 25 30.949 43.391 24.164 1.00 0.00 C ATOM 451 CD1 TYR A 25 31.876 42.791 25.034 1.00 0.00 C ATOM 452 CD2 TYR A 25 31.187 43.399 22.775 1.00 0.00 C ATOM 453 CE1 TYR A 25 33.026 42.177 24.515 1.00 0.00 C ATOM 454 CE2 TYR A 25 32.343 42.785 22.255 1.00 0.00 C ATOM 455 CZ TYR A 25 33.271 42.178 23.126 1.00 0.00 C ATOM 456 OH TYR A 25 34.390 41.585 22.635 1.00 0.00 O ATOM 0 H TYR A 25 27.393 42.936 23.283 1.00 0.00 H new ATOM 0 HA TYR A 25 29.027 42.097 25.576 1.00 0.00 H new ATOM 0 HB2 TYR A 25 29.277 44.713 24.038 1.00 0.00 H new ATOM 0 HB3 TYR A 25 29.891 44.483 25.663 1.00 0.00 H new ATOM 0 HD1 TYR A 25 31.703 42.803 26.100 1.00 0.00 H new ATOM 0 HD2 TYR A 25 30.483 43.876 22.109 1.00 0.00 H new ATOM 0 HE1 TYR A 25 33.728 41.701 25.183 1.00 0.00 H new ATOM 0 HE2 TYR A 25 32.519 42.779 21.189 1.00 0.00 H new ATOM 0 HH TYR A 25 34.406 41.674 21.659 1.00 0.00 H new ATOM 466 N PRO A 26 26.631 42.599 26.481 1.00 0.00 N ATOM 467 CA PRO A 26 25.537 43.023 27.352 1.00 0.00 C ATOM 468 C PRO A 26 26.017 43.800 28.591 1.00 0.00 C ATOM 469 O PRO A 26 27.197 43.790 28.954 1.00 0.00 O ATOM 470 CB PRO A 26 24.782 41.736 27.714 1.00 0.00 C ATOM 471 CG PRO A 26 25.845 40.646 27.596 1.00 0.00 C ATOM 472 CD PRO A 26 26.721 41.142 26.449 1.00 0.00 C ATOM 0 HA PRO A 26 24.887 43.735 26.844 1.00 0.00 H new ATOM 0 HB2 PRO A 26 24.369 41.784 28.721 1.00 0.00 H new ATOM 0 HB3 PRO A 26 23.948 41.557 27.035 1.00 0.00 H new ATOM 0 HG2 PRO A 26 26.414 40.536 28.519 1.00 0.00 H new ATOM 0 HG3 PRO A 26 25.404 39.674 27.375 1.00 0.00 H new ATOM 0 HD2 PRO A 26 27.752 40.811 26.573 1.00 0.00 H new ATOM 0 HD3 PRO A 26 26.373 40.750 25.493 1.00 0.00 H new ATOM 480 N ASP A 27 25.068 44.466 29.248 1.00 0.00 N ATOM 481 CA ASP A 27 25.241 45.167 30.525 1.00 0.00 C ATOM 482 C ASP A 27 25.158 44.209 31.727 1.00 0.00 C ATOM 483 O ASP A 27 24.467 43.190 31.647 1.00 0.00 O ATOM 484 CB ASP A 27 24.114 46.204 30.647 1.00 0.00 C ATOM 485 CG ASP A 27 24.499 47.344 31.584 1.00 0.00 C ATOM 486 OD1 ASP A 27 25.259 48.239 31.139 1.00 0.00 O ATOM 487 OD2 ASP A 27 24.064 47.325 32.758 1.00 0.00 O ATOM 0 H ASP A 27 24.115 44.536 28.891 1.00 0.00 H new ATOM 0 HA ASP A 27 26.228 45.630 30.536 1.00 0.00 H new ATOM 0 HB2 ASP A 27 23.880 46.606 29.661 1.00 0.00 H new ATOM 0 HB3 ASP A 27 23.210 45.719 31.016 1.00 0.00 H new ATOM 492 N MET A 28 25.710 44.579 32.890 1.00 0.00 N ATOM 493 CA MET A 28 25.395 43.887 34.157 1.00 0.00 C ATOM 494 C MET A 28 23.882 43.797 34.436 1.00 0.00 C ATOM 495 O MET A 28 23.417 42.801 34.993 1.00 0.00 O ATOM 496 CB MET A 28 26.100 44.570 35.342 1.00 0.00 C ATOM 497 CG MET A 28 25.624 46.013 35.563 1.00 0.00 C ATOM 498 SD MET A 28 26.400 46.910 36.921 1.00 0.00 S ATOM 499 CE MET A 28 25.849 45.974 38.370 1.00 0.00 C ATOM 0 H MET A 28 26.373 45.348 32.985 1.00 0.00 H new ATOM 0 HA MET A 28 25.765 42.868 34.045 1.00 0.00 H new ATOM 0 HB2 MET A 28 25.923 43.990 36.248 1.00 0.00 H new ATOM 0 HB3 MET A 28 27.176 44.569 35.169 1.00 0.00 H new ATOM 0 HG2 MET A 28 25.791 46.573 34.643 1.00 0.00 H new ATOM 0 HG3 MET A 28 24.548 45.996 35.735 1.00 0.00 H new ATOM 0 HE1 MET A 28 26.185 46.476 39.277 1.00 0.00 H new ATOM 0 HE2 MET A 28 24.761 45.913 38.371 1.00 0.00 H new ATOM 0 HE3 MET A 28 26.269 44.969 38.335 1.00 0.00 H new ATOM 509 N SER A 29 23.105 44.807 34.023 1.00 0.00 N ATOM 510 CA SER A 29 21.641 44.853 34.172 1.00 0.00 C ATOM 511 C SER A 29 20.890 43.956 33.178 1.00 0.00 C ATOM 512 O SER A 29 19.714 43.665 33.393 1.00 0.00 O ATOM 513 CB SER A 29 21.144 46.297 34.061 1.00 0.00 C ATOM 514 OG SER A 29 21.451 46.852 32.797 1.00 0.00 O ATOM 0 H SER A 29 23.484 45.636 33.565 1.00 0.00 H new ATOM 0 HA SER A 29 21.423 44.457 35.164 1.00 0.00 H new ATOM 0 HB2 SER A 29 20.066 46.326 34.221 1.00 0.00 H new ATOM 0 HB3 SER A 29 21.599 46.901 34.846 1.00 0.00 H new ATOM 0 HG SER A 29 22.314 47.314 32.843 1.00 0.00 H new ATOM 520 N THR A 30 21.568 43.479 32.127 1.00 0.00 N ATOM 521 CA THR A 30 21.040 42.560 31.103 1.00 0.00 C ATOM 522 C THR A 30 21.496 41.120 31.350 1.00 0.00 C ATOM 523 O THR A 30 20.690 40.195 31.246 1.00 0.00 O ATOM 524 CB THR A 30 21.479 43.025 29.705 1.00 0.00 C ATOM 525 OG1 THR A 30 21.064 44.352 29.467 1.00 0.00 O ATOM 526 CG2 THR A 30 20.916 42.172 28.573 1.00 0.00 C ATOM 0 H THR A 30 22.541 43.732 31.957 1.00 0.00 H new ATOM 0 HA THR A 30 19.952 42.577 31.164 1.00 0.00 H new ATOM 0 HB THR A 30 22.565 42.935 29.707 1.00 0.00 H new ATOM 0 HG1 THR A 30 21.354 44.630 28.573 1.00 0.00 H new ATOM 0 HG21 THR A 30 21.268 42.559 27.616 1.00 0.00 H new ATOM 0 HG22 THR A 30 21.251 41.142 28.693 1.00 0.00 H new ATOM 0 HG23 THR A 30 19.827 42.205 28.599 1.00 0.00 H new ATOM 534 N ARG A 31 22.759 40.907 31.758 1.00 0.00 N ATOM 535 CA ARG A 31 23.284 39.579 32.133 1.00 0.00 C ATOM 536 C ARG A 31 22.474 38.924 33.253 1.00 0.00 C ATOM 537 O ARG A 31 22.308 37.707 33.246 1.00 0.00 O ATOM 538 CB ARG A 31 24.764 39.676 32.541 1.00 0.00 C ATOM 539 CG ARG A 31 25.724 39.951 31.373 1.00 0.00 C ATOM 540 CD ARG A 31 27.183 39.648 31.751 1.00 0.00 C ATOM 541 NE ARG A 31 27.629 40.358 32.964 1.00 0.00 N ATOM 542 CZ ARG A 31 28.123 41.578 33.062 1.00 0.00 C ATOM 543 NH1 ARG A 31 28.327 42.374 32.063 1.00 0.00 N ATOM 544 NH2 ARG A 31 28.451 42.046 34.221 1.00 0.00 N1+ ATOM 0 H ARG A 31 23.449 41.654 31.838 1.00 0.00 H new ATOM 0 HA ARG A 31 23.193 38.945 31.251 1.00 0.00 H new ATOM 0 HB2 ARG A 31 24.874 40.469 33.281 1.00 0.00 H new ATOM 0 HB3 ARG A 31 25.057 38.745 33.026 1.00 0.00 H new ATOM 0 HG2 ARG A 31 25.437 39.343 30.515 1.00 0.00 H new ATOM 0 HG3 ARG A 31 25.636 40.994 31.068 1.00 0.00 H new ATOM 0 HD2 ARG A 31 27.296 38.575 31.904 1.00 0.00 H new ATOM 0 HD3 ARG A 31 27.831 39.922 30.919 1.00 0.00 H new ATOM 0 HE ARG A 31 27.545 39.840 33.839 1.00 0.00 H new ATOM 0 HH11 ARG A 31 28.102 42.071 31.115 1.00 0.00 H new ATOM 0 HH12 ARG A 31 28.713 43.304 32.223 1.00 0.00 H new ATOM 0 HH21 ARG A 31 28.328 41.473 35.056 1.00 0.00 H new ATOM 0 HH22 ARG A 31 28.833 42.988 34.301 1.00 0.00 H new ATOM 558 N GLU A 32 21.925 39.711 34.180 1.00 0.00 N ATOM 559 CA GLU A 32 21.023 39.188 35.211 1.00 0.00 C ATOM 560 C GLU A 32 19.647 38.746 34.678 1.00 0.00 C ATOM 561 O GLU A 32 19.068 37.826 35.249 1.00 0.00 O ATOM 562 CB GLU A 32 20.866 40.180 36.369 1.00 0.00 C ATOM 563 CG GLU A 32 20.157 41.483 35.985 1.00 0.00 C ATOM 564 CD GLU A 32 19.711 42.216 37.243 1.00 0.00 C ATOM 565 OE1 GLU A 32 20.506 43.005 37.806 1.00 0.00 O ATOM 566 OE2 GLU A 32 18.567 41.985 37.705 1.00 0.00 O ATOM 0 H GLU A 32 22.089 40.716 34.239 1.00 0.00 H new ATOM 0 HA GLU A 32 21.504 38.283 35.582 1.00 0.00 H new ATOM 0 HB2 GLU A 32 20.308 39.699 37.172 1.00 0.00 H new ATOM 0 HB3 GLU A 32 21.853 40.419 36.765 1.00 0.00 H new ATOM 0 HG2 GLU A 32 20.828 42.115 35.403 1.00 0.00 H new ATOM 0 HG3 GLU A 32 19.295 41.267 35.354 1.00 0.00 H new ATOM 573 N GLU A 33 19.125 39.339 33.595 1.00 0.00 N ATOM 574 CA GLU A 33 17.834 38.946 33.001 1.00 0.00 C ATOM 575 C GLU A 33 17.972 37.631 32.233 1.00 0.00 C ATOM 576 O GLU A 33 17.203 36.702 32.461 1.00 0.00 O ATOM 577 CB GLU A 33 17.271 40.035 32.071 1.00 0.00 C ATOM 578 CG GLU A 33 16.972 41.350 32.796 1.00 0.00 C ATOM 579 CD GLU A 33 16.138 42.290 31.919 1.00 0.00 C ATOM 580 OE1 GLU A 33 16.657 42.878 30.939 1.00 0.00 O ATOM 581 OE2 GLU A 33 14.933 42.481 32.213 1.00 0.00 O ATOM 0 H GLU A 33 19.585 40.106 33.104 1.00 0.00 H new ATOM 0 HA GLU A 33 17.132 38.812 33.824 1.00 0.00 H new ATOM 0 HB2 GLU A 33 17.985 40.224 31.269 1.00 0.00 H new ATOM 0 HB3 GLU A 33 16.357 39.668 31.604 1.00 0.00 H new ATOM 0 HG2 GLU A 33 16.437 41.144 33.723 1.00 0.00 H new ATOM 0 HG3 GLU A 33 17.907 41.838 33.070 1.00 0.00 H new ATOM 588 N ILE A 34 19.029 37.513 31.421 1.00 0.00 N ATOM 589 CA ILE A 34 19.428 36.261 30.757 1.00 0.00 C ATOM 590 C ILE A 34 19.569 35.140 31.799 1.00 0.00 C ATOM 591 O ILE A 34 19.104 34.018 31.590 1.00 0.00 O ATOM 592 CB ILE A 34 20.752 36.486 29.987 1.00 0.00 C ATOM 593 CG1 ILE A 34 20.583 37.543 28.870 1.00 0.00 C ATOM 594 CG2 ILE A 34 21.276 35.172 29.374 1.00 0.00 C ATOM 595 CD1 ILE A 34 21.907 38.159 28.407 1.00 0.00 C ATOM 0 H ILE A 34 19.643 38.297 31.201 1.00 0.00 H new ATOM 0 HA ILE A 34 18.663 35.959 30.042 1.00 0.00 H new ATOM 0 HB ILE A 34 21.479 36.852 30.712 1.00 0.00 H new ATOM 0 HG12 ILE A 34 20.088 37.081 28.016 1.00 0.00 H new ATOM 0 HG13 ILE A 34 19.927 38.337 29.228 1.00 0.00 H new ATOM 0 HG21 ILE A 34 22.207 35.365 28.840 1.00 0.00 H new ATOM 0 HG22 ILE A 34 21.456 34.447 30.168 1.00 0.00 H new ATOM 0 HG23 ILE A 34 20.536 34.774 28.680 1.00 0.00 H new ATOM 0 HD11 ILE A 34 21.713 38.891 27.623 1.00 0.00 H new ATOM 0 HD12 ILE A 34 22.394 38.650 29.250 1.00 0.00 H new ATOM 0 HD13 ILE A 34 22.557 37.375 28.018 1.00 0.00 H new ATOM 607 N ALA A 35 20.151 35.452 32.960 1.00 0.00 N ATOM 608 CA ALA A 35 20.254 34.539 34.091 1.00 0.00 C ATOM 609 C ALA A 35 18.883 34.185 34.720 1.00 0.00 C ATOM 610 O ALA A 35 18.640 33.009 34.995 1.00 0.00 O ATOM 611 CB ALA A 35 21.254 35.148 35.077 1.00 0.00 C ATOM 0 H ALA A 35 20.570 36.364 33.139 1.00 0.00 H new ATOM 0 HA ALA A 35 20.622 33.569 33.757 1.00 0.00 H new ATOM 0 HB1 ALA A 35 21.359 34.492 35.941 1.00 0.00 H new ATOM 0 HB2 ALA A 35 22.222 35.263 34.589 1.00 0.00 H new ATOM 0 HB3 ALA A 35 20.894 36.123 35.404 1.00 0.00 H new ATOM 617 N VAL A 36 17.944 35.133 34.855 1.00 0.00 N ATOM 618 CA VAL A 36 16.560 34.862 35.314 1.00 0.00 C ATOM 619 C VAL A 36 15.811 33.929 34.353 1.00 0.00 C ATOM 620 O VAL A 36 15.094 33.032 34.813 1.00 0.00 O ATOM 621 CB VAL A 36 15.767 36.170 35.558 1.00 0.00 C ATOM 622 CG1 VAL A 36 14.261 35.946 35.757 1.00 0.00 C ATOM 623 CG2 VAL A 36 16.257 36.879 36.825 1.00 0.00 C ATOM 0 H VAL A 36 18.117 36.117 34.649 1.00 0.00 H new ATOM 0 HA VAL A 36 16.642 34.347 36.271 1.00 0.00 H new ATOM 0 HB VAL A 36 15.935 36.764 34.659 1.00 0.00 H new ATOM 0 HG11 VAL A 36 13.769 36.905 35.923 1.00 0.00 H new ATOM 0 HG12 VAL A 36 13.843 35.473 34.869 1.00 0.00 H new ATOM 0 HG13 VAL A 36 14.100 35.302 36.621 1.00 0.00 H new ATOM 0 HG21 VAL A 36 15.684 37.794 36.974 1.00 0.00 H new ATOM 0 HG22 VAL A 36 16.122 36.223 37.685 1.00 0.00 H new ATOM 0 HG23 VAL A 36 17.314 37.125 36.719 1.00 0.00 H new ATOM 633 N TRP A 37 15.993 34.078 33.037 1.00 0.00 N ATOM 634 CA TRP A 37 15.363 33.212 32.028 1.00 0.00 C ATOM 635 C TRP A 37 15.946 31.785 32.006 1.00 0.00 C ATOM 636 O TRP A 37 15.232 30.834 31.683 1.00 0.00 O ATOM 637 CB TRP A 37 15.492 33.850 30.635 1.00 0.00 C ATOM 638 CG TRP A 37 15.140 35.305 30.475 1.00 0.00 C ATOM 639 CD1 TRP A 37 15.759 36.132 29.604 1.00 0.00 C ATOM 640 CD2 TRP A 37 14.143 36.141 31.158 1.00 0.00 C ATOM 641 NE1 TRP A 37 15.233 37.404 29.694 1.00 0.00 N ATOM 642 CE2 TRP A 37 14.250 37.475 30.653 1.00 0.00 C ATOM 643 CE3 TRP A 37 13.152 35.923 32.143 1.00 0.00 C ATOM 644 CZ2 TRP A 37 13.440 38.525 31.110 1.00 0.00 C ATOM 645 CZ3 TRP A 37 12.342 36.974 32.621 1.00 0.00 C ATOM 646 CH2 TRP A 37 12.486 38.275 32.111 1.00 0.00 C ATOM 0 H TRP A 37 16.584 34.806 32.637 1.00 0.00 H new ATOM 0 HA TRP A 37 14.313 33.120 32.305 1.00 0.00 H new ATOM 0 HB2 TRP A 37 16.523 33.720 30.305 1.00 0.00 H new ATOM 0 HB3 TRP A 37 14.864 33.280 29.950 1.00 0.00 H new ATOM 0 HD1 TRP A 37 16.553 35.839 28.933 1.00 0.00 H new ATOM 0 HE1 TRP A 37 15.535 38.192 29.122 1.00 0.00 H new ATOM 0 HE3 TRP A 37 13.012 34.928 32.539 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 13.549 39.517 30.696 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 11.605 36.777 33.385 1.00 0.00 H new ATOM 0 HH2 TRP A 37 11.868 39.077 32.486 1.00 0.00 H new ATOM 657 N THR A 38 17.223 31.624 32.372 1.00 0.00 N ATOM 658 CA THR A 38 17.989 30.360 32.264 1.00 0.00 C ATOM 659 C THR A 38 18.244 29.640 33.599 1.00 0.00 C ATOM 660 O THR A 38 18.737 28.510 33.599 1.00 0.00 O ATOM 661 CB THR A 38 19.328 30.602 31.547 1.00 0.00 C ATOM 662 OG1 THR A 38 20.059 31.607 32.204 1.00 0.00 O ATOM 663 CG2 THR A 38 19.161 31.018 30.086 1.00 0.00 C ATOM 0 H THR A 38 17.775 32.387 32.764 1.00 0.00 H new ATOM 0 HA THR A 38 17.352 29.695 31.682 1.00 0.00 H new ATOM 0 HB THR A 38 19.856 29.649 31.573 1.00 0.00 H new ATOM 0 HG1 THR A 38 19.781 32.485 31.870 1.00 0.00 H new ATOM 0 HG21 THR A 38 20.142 31.173 29.637 1.00 0.00 H new ATOM 0 HG22 THR A 38 18.633 30.234 29.543 1.00 0.00 H new ATOM 0 HG23 THR A 38 18.588 31.944 30.035 1.00 0.00 H new ATOM 671 N ASN A 39 17.895 30.255 34.735 1.00 0.00 N ATOM 672 CA ASN A 39 18.225 29.841 36.114 1.00 0.00 C ATOM 673 C ASN A 39 19.715 29.988 36.520 1.00 0.00 C ATOM 674 O ASN A 39 20.115 29.546 37.603 1.00 0.00 O ATOM 675 CB ASN A 39 17.608 28.457 36.429 1.00 0.00 C ATOM 676 CG ASN A 39 17.240 28.293 37.894 1.00 0.00 C ATOM 677 OD1 ASN A 39 16.501 29.092 38.452 1.00 0.00 O ATOM 678 ND2 ASN A 39 17.687 27.254 38.556 1.00 0.00 N ATOM 0 H ASN A 39 17.339 31.110 34.721 1.00 0.00 H new ATOM 0 HA ASN A 39 17.750 30.570 36.771 1.00 0.00 H new ATOM 0 HB2 ASN A 39 16.717 28.315 35.818 1.00 0.00 H new ATOM 0 HB3 ASN A 39 18.316 27.677 36.148 1.00 0.00 H new ATOM 0 HD21 ASN A 39 17.418 27.116 39.530 1.00 0.00 H new ATOM 0 HD22 ASN A 39 18.304 26.584 38.097 1.00 0.00 H new ATOM 685 N LEU A 40 20.536 30.646 35.692 1.00 0.00 N ATOM 686 CA LEU A 40 21.911 31.060 36.020 1.00 0.00 C ATOM 687 C LEU A 40 21.930 32.201 37.066 1.00 0.00 C ATOM 688 O LEU A 40 20.888 32.670 37.526 1.00 0.00 O ATOM 689 CB LEU A 40 22.654 31.447 34.714 1.00 0.00 C ATOM 690 CG LEU A 40 23.448 30.299 34.065 1.00 0.00 C ATOM 691 CD1 LEU A 40 22.552 29.167 33.579 1.00 0.00 C ATOM 692 CD2 LEU A 40 24.236 30.821 32.862 1.00 0.00 C ATOM 0 H LEU A 40 20.257 30.914 34.748 1.00 0.00 H new ATOM 0 HA LEU A 40 22.436 30.223 36.481 1.00 0.00 H new ATOM 0 HB2 LEU A 40 21.926 31.820 33.994 1.00 0.00 H new ATOM 0 HB3 LEU A 40 23.338 32.268 34.930 1.00 0.00 H new ATOM 0 HG LEU A 40 24.113 29.911 34.837 1.00 0.00 H new ATOM 0 HD11 LEU A 40 23.165 28.385 33.130 1.00 0.00 H new ATOM 0 HD12 LEU A 40 21.997 28.755 34.422 1.00 0.00 H new ATOM 0 HD13 LEU A 40 21.852 29.550 32.837 1.00 0.00 H new ATOM 0 HD21 LEU A 40 24.794 30.002 32.410 1.00 0.00 H new ATOM 0 HD22 LEU A 40 23.546 31.238 32.129 1.00 0.00 H new ATOM 0 HD23 LEU A 40 24.930 31.595 33.190 1.00 0.00 H new ATOM 704 N THR A 41 23.129 32.676 37.404 1.00 0.00 N ATOM 705 CA THR A 41 23.389 33.993 38.016 1.00 0.00 C ATOM 706 C THR A 41 24.294 34.834 37.102 1.00 0.00 C ATOM 707 O THR A 41 25.019 34.289 36.265 1.00 0.00 O ATOM 708 CB THR A 41 23.994 33.863 39.426 1.00 0.00 C ATOM 709 OG1 THR A 41 25.043 32.915 39.449 1.00 0.00 O ATOM 710 CG2 THR A 41 22.951 33.418 40.448 1.00 0.00 C ATOM 0 H THR A 41 23.983 32.138 37.256 1.00 0.00 H new ATOM 0 HA THR A 41 22.432 34.503 38.127 1.00 0.00 H new ATOM 0 HB THR A 41 24.371 34.852 39.685 1.00 0.00 H new ATOM 0 HG1 THR A 41 25.409 32.854 40.356 1.00 0.00 H new ATOM 0 HG21 THR A 41 23.416 33.338 41.431 1.00 0.00 H new ATOM 0 HG22 THR A 41 22.144 34.150 40.487 1.00 0.00 H new ATOM 0 HG23 THR A 41 22.547 32.448 40.157 1.00 0.00 H new ATOM 718 N GLU A 42 24.246 36.166 37.237 1.00 0.00 N ATOM 719 CA GLU A 42 24.933 37.160 36.385 1.00 0.00 C ATOM 720 C GLU A 42 26.383 36.792 36.022 1.00 0.00 C ATOM 721 O GLU A 42 26.729 36.737 34.839 1.00 0.00 O ATOM 722 CB GLU A 42 24.868 38.524 37.105 1.00 0.00 C ATOM 723 CG GLU A 42 25.505 39.706 36.355 1.00 0.00 C ATOM 724 CD GLU A 42 27.010 39.870 36.613 1.00 0.00 C ATOM 725 OE1 GLU A 42 27.413 40.230 37.743 1.00 0.00 O ATOM 726 OE2 GLU A 42 27.820 39.708 35.673 1.00 0.00 O ATOM 0 H GLU A 42 23.702 36.607 37.978 1.00 0.00 H new ATOM 0 HA GLU A 42 24.416 37.193 35.426 1.00 0.00 H new ATOM 0 HB2 GLU A 42 23.822 38.762 37.299 1.00 0.00 H new ATOM 0 HB3 GLU A 42 25.358 38.426 38.074 1.00 0.00 H new ATOM 0 HG2 GLU A 42 25.342 39.575 35.285 1.00 0.00 H new ATOM 0 HG3 GLU A 42 24.995 40.625 36.645 1.00 0.00 H new ATOM 733 N ALA A 43 27.217 36.469 37.016 1.00 0.00 N ATOM 734 CA ALA A 43 28.632 36.160 36.807 1.00 0.00 C ATOM 735 C ALA A 43 28.874 34.900 35.954 1.00 0.00 C ATOM 736 O ALA A 43 29.941 34.771 35.355 1.00 0.00 O ATOM 737 CB ALA A 43 29.314 36.034 38.174 1.00 0.00 C ATOM 0 H ALA A 43 26.926 36.415 37.992 1.00 0.00 H new ATOM 0 HA ALA A 43 29.066 36.980 36.235 1.00 0.00 H new ATOM 0 HB1 ALA A 43 30.370 35.804 38.034 1.00 0.00 H new ATOM 0 HB2 ALA A 43 29.217 36.974 38.717 1.00 0.00 H new ATOM 0 HB3 ALA A 43 28.841 35.235 38.744 1.00 0.00 H new ATOM 743 N ARG A 44 27.897 33.987 35.851 1.00 0.00 N ATOM 744 CA ARG A 44 27.984 32.757 35.039 1.00 0.00 C ATOM 745 C ARG A 44 27.638 33.026 33.573 1.00 0.00 C ATOM 746 O ARG A 44 28.305 32.506 32.682 1.00 0.00 O ATOM 747 CB ARG A 44 27.100 31.650 35.654 1.00 0.00 C ATOM 748 CG ARG A 44 27.296 31.440 37.170 1.00 0.00 C ATOM 749 CD ARG A 44 28.710 30.996 37.580 1.00 0.00 C ATOM 750 NE ARG A 44 28.873 29.535 37.486 1.00 0.00 N ATOM 751 CZ ARG A 44 29.529 28.826 36.586 1.00 0.00 C ATOM 752 NH1 ARG A 44 30.263 29.353 35.650 1.00 0.00 N ATOM 753 NH2 ARG A 44 29.435 27.535 36.635 1.00 0.00 N1+ ATOM 0 H ARG A 44 27.006 34.082 36.338 1.00 0.00 H new ATOM 0 HA ARG A 44 29.016 32.406 35.051 1.00 0.00 H new ATOM 0 HB2 ARG A 44 26.054 31.892 35.466 1.00 0.00 H new ATOM 0 HB3 ARG A 44 27.307 30.711 35.141 1.00 0.00 H new ATOM 0 HG2 ARG A 44 27.058 32.371 37.686 1.00 0.00 H new ATOM 0 HG3 ARG A 44 26.581 30.693 37.515 1.00 0.00 H new ATOM 0 HD2 ARG A 44 29.445 31.486 36.941 1.00 0.00 H new ATOM 0 HD3 ARG A 44 28.911 31.319 38.601 1.00 0.00 H new ATOM 0 HE ARG A 44 28.414 28.995 38.220 1.00 0.00 H new ATOM 0 HH11 ARG A 44 30.355 30.367 35.584 1.00 0.00 H new ATOM 0 HH12 ARG A 44 30.747 28.752 34.982 1.00 0.00 H new ATOM 0 HH21 ARG A 44 28.865 27.092 37.356 1.00 0.00 H new ATOM 0 HH22 ARG A 44 29.931 26.961 35.953 1.00 0.00 H new ATOM 767 N VAL A 45 26.684 33.928 33.314 1.00 0.00 N ATOM 768 CA VAL A 45 26.449 34.493 31.967 1.00 0.00 C ATOM 769 C VAL A 45 27.680 35.282 31.506 1.00 0.00 C ATOM 770 O VAL A 45 28.107 35.151 30.358 1.00 0.00 O ATOM 771 CB VAL A 45 25.182 35.379 31.948 1.00 0.00 C ATOM 772 CG1 VAL A 45 24.936 36.026 30.578 1.00 0.00 C ATOM 773 CG2 VAL A 45 23.936 34.558 32.304 1.00 0.00 C ATOM 0 H VAL A 45 26.051 34.291 34.027 1.00 0.00 H new ATOM 0 HA VAL A 45 26.283 33.671 31.271 1.00 0.00 H new ATOM 0 HB VAL A 45 25.356 36.161 32.687 1.00 0.00 H new ATOM 0 HG11 VAL A 45 24.034 36.637 30.621 1.00 0.00 H new ATOM 0 HG12 VAL A 45 25.787 36.653 30.314 1.00 0.00 H new ATOM 0 HG13 VAL A 45 24.811 35.248 29.825 1.00 0.00 H new ATOM 0 HG21 VAL A 45 23.057 35.203 32.284 1.00 0.00 H new ATOM 0 HG22 VAL A 45 23.812 33.753 31.580 1.00 0.00 H new ATOM 0 HG23 VAL A 45 24.052 34.134 33.301 1.00 0.00 H new ATOM 783 N ARG A 46 28.307 36.033 32.424 1.00 0.00 N ATOM 784 CA ARG A 46 29.573 36.752 32.200 1.00 0.00 C ATOM 785 C ARG A 46 30.706 35.811 31.764 1.00 0.00 C ATOM 786 O ARG A 46 31.407 36.135 30.808 1.00 0.00 O ATOM 787 CB ARG A 46 29.936 37.520 33.485 1.00 0.00 C ATOM 788 CG ARG A 46 30.836 38.741 33.260 1.00 0.00 C ATOM 789 CD ARG A 46 31.533 39.159 34.562 1.00 0.00 C ATOM 790 NE ARG A 46 30.630 39.327 35.723 1.00 0.00 N ATOM 791 CZ ARG A 46 31.011 39.328 36.990 1.00 0.00 C ATOM 792 NH1 ARG A 46 32.249 39.142 37.341 1.00 0.00 N ATOM 793 NH2 ARG A 46 30.148 39.503 37.948 1.00 0.00 N1+ ATOM 0 H ARG A 46 27.939 36.161 33.367 1.00 0.00 H new ATOM 0 HA ARG A 46 29.440 37.456 31.379 1.00 0.00 H new ATOM 0 HB2 ARG A 46 29.016 37.846 33.971 1.00 0.00 H new ATOM 0 HB3 ARG A 46 30.435 36.838 34.173 1.00 0.00 H new ATOM 0 HG2 ARG A 46 31.584 38.511 32.501 1.00 0.00 H new ATOM 0 HG3 ARG A 46 30.240 39.571 32.880 1.00 0.00 H new ATOM 0 HD2 ARG A 46 32.286 38.411 34.811 1.00 0.00 H new ATOM 0 HD3 ARG A 46 32.060 40.098 34.390 1.00 0.00 H new ATOM 0 HE ARG A 46 29.636 39.452 35.531 1.00 0.00 H new ATOM 0 HH11 ARG A 46 32.963 38.989 36.629 1.00 0.00 H new ATOM 0 HH12 ARG A 46 32.506 39.149 38.328 1.00 0.00 H new ATOM 0 HH21 ARG A 46 29.162 39.642 37.727 1.00 0.00 H new ATOM 0 HH22 ARG A 46 30.458 39.501 38.920 1.00 0.00 H new ATOM 807 N VAL A 47 30.844 34.634 32.399 1.00 0.00 N ATOM 808 CA VAL A 47 31.807 33.595 31.974 1.00 0.00 C ATOM 809 C VAL A 47 31.540 33.141 30.545 1.00 0.00 C ATOM 810 O VAL A 47 32.460 33.207 29.738 1.00 0.00 O ATOM 811 CB VAL A 47 31.870 32.370 32.915 1.00 0.00 C ATOM 812 CG1 VAL A 47 32.753 31.235 32.366 1.00 0.00 C ATOM 813 CG2 VAL A 47 32.470 32.775 34.262 1.00 0.00 C ATOM 0 H VAL A 47 30.295 34.374 33.218 1.00 0.00 H new ATOM 0 HA VAL A 47 32.783 34.077 32.027 1.00 0.00 H new ATOM 0 HB VAL A 47 30.844 32.015 33.009 1.00 0.00 H new ATOM 0 HG11 VAL A 47 32.757 30.404 33.071 1.00 0.00 H new ATOM 0 HG12 VAL A 47 32.357 30.897 31.408 1.00 0.00 H new ATOM 0 HG13 VAL A 47 33.771 31.600 32.229 1.00 0.00 H new ATOM 0 HG21 VAL A 47 32.510 31.906 34.918 1.00 0.00 H new ATOM 0 HG22 VAL A 47 33.478 33.162 34.110 1.00 0.00 H new ATOM 0 HG23 VAL A 47 31.850 33.546 34.719 1.00 0.00 H new ATOM 823 N TRP A 48 30.317 32.721 30.199 1.00 0.00 N ATOM 824 CA TRP A 48 30.060 32.195 28.850 1.00 0.00 C ATOM 825 C TRP A 48 30.378 33.229 27.759 1.00 0.00 C ATOM 826 O TRP A 48 31.036 32.909 26.768 1.00 0.00 O ATOM 827 CB TRP A 48 28.619 31.688 28.721 1.00 0.00 C ATOM 828 CG TRP A 48 28.387 30.901 27.466 1.00 0.00 C ATOM 829 CD1 TRP A 48 28.561 29.566 27.353 1.00 0.00 C ATOM 830 CD2 TRP A 48 27.996 31.361 26.132 1.00 0.00 C ATOM 831 NE1 TRP A 48 28.339 29.169 26.052 1.00 0.00 N ATOM 832 CE2 TRP A 48 27.946 30.227 25.262 1.00 0.00 C ATOM 833 CE3 TRP A 48 27.679 32.617 25.567 1.00 0.00 C ATOM 834 CZ2 TRP A 48 27.583 30.332 23.910 1.00 0.00 C ATOM 835 CZ3 TRP A 48 27.318 32.735 24.209 1.00 0.00 C ATOM 836 CH2 TRP A 48 27.265 31.596 23.383 1.00 0.00 C ATOM 0 H TRP A 48 29.506 32.733 30.817 1.00 0.00 H new ATOM 0 HA TRP A 48 30.733 31.351 28.702 1.00 0.00 H new ATOM 0 HB2 TRP A 48 28.380 31.066 29.583 1.00 0.00 H new ATOM 0 HB3 TRP A 48 27.937 32.538 28.742 1.00 0.00 H new ATOM 0 HD1 TRP A 48 28.834 28.906 28.163 1.00 0.00 H new ATOM 0 HE1 TRP A 48 28.451 28.212 25.716 1.00 0.00 H new ATOM 0 HE3 TRP A 48 27.714 33.501 26.186 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 27.548 29.453 23.283 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 27.081 33.706 23.800 1.00 0.00 H new ATOM 0 HH2 TRP A 48 26.980 31.693 22.346 1.00 0.00 H new ATOM 847 N PHE A 49 29.994 34.493 27.972 1.00 0.00 N ATOM 848 CA PHE A 49 30.295 35.571 27.030 1.00 0.00 C ATOM 849 C PHE A 49 31.803 35.786 26.842 1.00 0.00 C ATOM 850 O PHE A 49 32.275 35.682 25.703 1.00 0.00 O ATOM 851 CB PHE A 49 29.546 36.857 27.418 1.00 0.00 C ATOM 852 CG PHE A 49 28.235 36.982 26.665 1.00 0.00 C ATOM 853 CD1 PHE A 49 27.118 36.213 27.043 1.00 0.00 C ATOM 854 CD2 PHE A 49 28.168 37.790 25.513 1.00 0.00 C ATOM 855 CE1 PHE A 49 25.953 36.231 26.255 1.00 0.00 C ATOM 856 CE2 PHE A 49 27.000 37.817 24.733 1.00 0.00 C ATOM 857 CZ PHE A 49 25.902 37.023 25.095 1.00 0.00 C ATOM 0 H PHE A 49 29.471 34.793 28.795 1.00 0.00 H new ATOM 0 HA PHE A 49 29.928 35.268 26.050 1.00 0.00 H new ATOM 0 HB2 PHE A 49 29.353 36.858 28.491 1.00 0.00 H new ATOM 0 HB3 PHE A 49 30.173 37.723 27.206 1.00 0.00 H new ATOM 0 HD1 PHE A 49 27.156 35.609 27.938 1.00 0.00 H new ATOM 0 HD2 PHE A 49 29.019 38.392 25.228 1.00 0.00 H new ATOM 0 HE1 PHE A 49 25.098 35.636 26.541 1.00 0.00 H new ATOM 0 HE2 PHE A 49 26.948 38.447 23.857 1.00 0.00 H new ATOM 0 HZ PHE A 49 25.014 37.020 24.480 1.00 0.00 H new ATOM 867 N LYS A 50 32.573 36.010 27.919 1.00 0.00 N ATOM 868 CA LYS A 50 34.028 36.252 27.812 1.00 0.00 C ATOM 869 C LYS A 50 34.801 35.016 27.347 1.00 0.00 C ATOM 870 O LYS A 50 35.690 35.136 26.511 1.00 0.00 O ATOM 871 CB LYS A 50 34.592 36.850 29.115 1.00 0.00 C ATOM 872 CG LYS A 50 34.748 35.842 30.268 1.00 0.00 C ATOM 873 CD LYS A 50 35.050 36.519 31.609 1.00 0.00 C ATOM 874 CE LYS A 50 36.451 37.138 31.643 1.00 0.00 C ATOM 875 NZ LYS A 50 36.634 37.936 32.872 1.00 0.00 N1+ ATOM 0 H LYS A 50 32.216 36.029 28.874 1.00 0.00 H new ATOM 0 HA LYS A 50 34.172 36.996 27.028 1.00 0.00 H new ATOM 0 HB2 LYS A 50 35.565 37.294 28.904 1.00 0.00 H new ATOM 0 HB3 LYS A 50 33.937 37.658 29.442 1.00 0.00 H new ATOM 0 HG2 LYS A 50 33.833 35.256 30.359 1.00 0.00 H new ATOM 0 HG3 LYS A 50 35.551 35.144 30.029 1.00 0.00 H new ATOM 0 HD2 LYS A 50 34.308 37.294 31.798 1.00 0.00 H new ATOM 0 HD3 LYS A 50 34.958 35.788 32.412 1.00 0.00 H new ATOM 0 HE2 LYS A 50 37.204 36.351 31.598 1.00 0.00 H new ATOM 0 HE3 LYS A 50 36.597 37.770 30.767 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 37.589 38.348 32.879 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 35.927 38.698 32.899 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 36.515 37.324 33.704 1.00 0.00 H new ATOM 889 N ASN A 51 34.424 33.819 27.796 1.00 0.00 N ATOM 890 CA ASN A 51 35.106 32.575 27.441 1.00 0.00 C ATOM 891 C ASN A 51 34.921 32.219 25.955 1.00 0.00 C ATOM 892 O ASN A 51 35.861 31.753 25.306 1.00 0.00 O ATOM 893 CB ASN A 51 34.609 31.461 28.371 1.00 0.00 C ATOM 894 CG ASN A 51 35.502 30.246 28.297 1.00 0.00 C ATOM 895 OD1 ASN A 51 35.327 29.359 27.471 1.00 0.00 O ATOM 896 ND2 ASN A 51 36.534 30.209 29.103 1.00 0.00 N ATOM 0 H ASN A 51 33.630 33.685 28.422 1.00 0.00 H new ATOM 0 HA ASN A 51 36.180 32.701 27.578 1.00 0.00 H new ATOM 0 HB2 ASN A 51 34.575 31.828 29.397 1.00 0.00 H new ATOM 0 HB3 ASN A 51 33.591 31.184 28.098 1.00 0.00 H new ATOM 0 HD21 ASN A 51 37.199 29.438 29.045 1.00 0.00 H new ATOM 0 HD22 ASN A 51 36.673 30.952 29.788 1.00 0.00 H new ATOM 903 N ARG A 52 33.749 32.526 25.379 1.00 0.00 N ATOM 904 CA ARG A 52 33.508 32.419 23.930 1.00 0.00 C ATOM 905 C ARG A 52 34.192 33.524 23.113 1.00 0.00 C ATOM 906 O ARG A 52 34.508 33.265 21.955 1.00 0.00 O ATOM 907 CB ARG A 52 31.999 32.352 23.655 1.00 0.00 C ATOM 908 CG ARG A 52 31.324 31.042 24.098 1.00 0.00 C ATOM 909 CD ARG A 52 31.622 29.831 23.199 1.00 0.00 C ATOM 910 NE ARG A 52 30.997 29.953 21.866 1.00 0.00 N ATOM 911 CZ ARG A 52 31.016 29.042 20.907 1.00 0.00 C ATOM 912 NH1 ARG A 52 31.660 27.915 21.010 1.00 0.00 N ATOM 913 NH2 ARG A 52 30.380 29.236 19.793 1.00 0.00 N1+ ATOM 0 H ARG A 52 32.940 32.856 25.905 1.00 0.00 H new ATOM 0 HA ARG A 52 33.971 31.492 23.593 1.00 0.00 H new ATOM 0 HB2 ARG A 52 31.513 33.185 24.163 1.00 0.00 H new ATOM 0 HB3 ARG A 52 31.831 32.488 22.587 1.00 0.00 H new ATOM 0 HG2 ARG A 52 31.643 30.810 25.114 1.00 0.00 H new ATOM 0 HG3 ARG A 52 30.246 31.197 24.130 1.00 0.00 H new ATOM 0 HD2 ARG A 52 32.701 29.724 23.083 1.00 0.00 H new ATOM 0 HD3 ARG A 52 31.262 28.924 23.685 1.00 0.00 H new ATOM 0 HE ARG A 52 30.504 30.823 21.666 1.00 0.00 H new ATOM 0 HH11 ARG A 52 32.182 27.702 21.860 1.00 0.00 H new ATOM 0 HH12 ARG A 52 31.643 27.246 20.241 1.00 0.00 H new ATOM 0 HH21 ARG A 52 29.857 30.100 19.648 1.00 0.00 H new ATOM 0 HH22 ARG A 52 30.403 28.525 19.062 1.00 0.00 H new