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= -0.0632 USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 11 GLN : amide:sc= 0.255 X(o=0.25,f=-0.037) USER MOD Single : A 12 GLN : amide:sc= 0.287 K(o=0.29,f=-2.5) USER MOD Single : A 14 GLN : amide:sc= -0.176 X(o=-0.18,f=-0.12) USER MOD Single : A 19 THR OG1 : rot 62:sc= 1.22 USER MOD Single : A 21 GLN : amide:sc= -0.0546 X(o=-0.055,f=-0.071) USER MOD Single : A 23 ASN : amide:sc= 0.464 K(o=0.46,f=-4.9!) 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 -89:sc= 1.26 USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot -70:sc= 1.29 USER MOD Single : A 39 ASN : amide:sc= -0.104 K(o=-0.1,f=-1) USER MOD Single : A 41 THR OG1 : rot 180:sc= -0.0656 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 ASN : amide:sc= -0.0837 X(o=-0.084,f=0) USER MOD ----------------------------------------------------------------- ATOM 178 N THR A 9 22.835 23.485 28.221 1.00 0.00 N ATOM 179 CA THR A 9 21.633 22.967 27.526 1.00 0.00 C ATOM 180 C THR A 9 21.114 23.927 26.451 1.00 0.00 C ATOM 181 O THR A 9 21.262 25.148 26.558 1.00 0.00 O ATOM 182 CB THR A 9 20.493 22.527 28.475 1.00 0.00 C ATOM 183 OG1 THR A 9 19.575 23.557 28.748 1.00 0.00 O ATOM 184 CG2 THR A 9 20.974 22.024 29.834 1.00 0.00 C ATOM 0 HA THR A 9 21.979 22.061 27.028 1.00 0.00 H new ATOM 0 HB THR A 9 20.022 21.716 27.919 1.00 0.00 H new ATOM 0 HG1 THR A 9 18.878 23.223 29.350 1.00 0.00 H new ATOM 0 HG21 THR A 9 20.115 21.735 30.440 1.00 0.00 H new ATOM 0 HG22 THR A 9 21.625 21.161 29.693 1.00 0.00 H new ATOM 0 HG23 THR A 9 21.526 22.816 30.341 1.00 0.00 H new ATOM 192 N SER A 10 20.465 23.398 25.409 1.00 0.00 N ATOM 193 CA SER A 10 19.905 24.209 24.316 1.00 0.00 C ATOM 194 C SER A 10 18.820 25.183 24.795 1.00 0.00 C ATOM 195 O SER A 10 18.706 26.286 24.260 1.00 0.00 O ATOM 196 CB SER A 10 19.350 23.326 23.199 1.00 0.00 C ATOM 197 OG SER A 10 20.379 22.529 22.637 1.00 0.00 O ATOM 0 H SER A 10 20.312 22.396 25.297 1.00 0.00 H new ATOM 0 HA SER A 10 20.733 24.802 23.927 1.00 0.00 H new ATOM 0 HB2 SER A 10 18.560 22.686 23.592 1.00 0.00 H new ATOM 0 HB3 SER A 10 18.900 23.948 22.425 1.00 0.00 H new ATOM 0 HG SER A 10 20.006 21.968 21.925 1.00 0.00 H new ATOM 203 N GLN A 11 18.094 24.828 25.860 1.00 0.00 N ATOM 204 CA GLN A 11 17.138 25.702 26.544 1.00 0.00 C ATOM 205 C GLN A 11 17.799 26.955 27.157 1.00 0.00 C ATOM 206 O GLN A 11 17.126 27.980 27.313 1.00 0.00 O ATOM 207 CB GLN A 11 16.400 24.862 27.607 1.00 0.00 C ATOM 208 CG GLN A 11 15.261 25.583 28.344 1.00 0.00 C ATOM 209 CD GLN A 11 14.155 26.047 27.404 1.00 0.00 C ATOM 210 OE1 GLN A 11 13.158 25.366 27.188 1.00 0.00 O ATOM 211 NE2 GLN A 11 14.292 27.206 26.797 1.00 0.00 N ATOM 0 H GLN A 11 18.157 23.901 26.280 1.00 0.00 H new ATOM 0 HA GLN A 11 16.428 26.090 25.814 1.00 0.00 H new ATOM 0 HB2 GLN A 11 15.992 23.974 27.125 1.00 0.00 H new ATOM 0 HB3 GLN A 11 17.127 24.520 28.344 1.00 0.00 H new ATOM 0 HG2 GLN A 11 14.838 24.915 29.094 1.00 0.00 H new ATOM 0 HG3 GLN A 11 15.665 26.444 28.876 1.00 0.00 H new ATOM 0 HE21 GLN A 11 15.118 27.778 26.971 1.00 0.00 H new ATOM 0 HE22 GLN A 11 13.572 27.532 26.152 1.00 0.00 H new ATOM 220 N GLN A 12 19.107 26.906 27.446 1.00 0.00 N ATOM 221 CA GLN A 12 19.909 28.083 27.793 1.00 0.00 C ATOM 222 C GLN A 12 20.491 28.754 26.536 1.00 0.00 C ATOM 223 O GLN A 12 20.432 29.978 26.401 1.00 0.00 O ATOM 224 CB GLN A 12 21.043 27.735 28.781 1.00 0.00 C ATOM 225 CG GLN A 12 20.760 26.708 29.892 1.00 0.00 C ATOM 226 CD GLN A 12 19.626 27.046 30.858 1.00 0.00 C ATOM 227 OE1 GLN A 12 18.566 27.548 30.509 1.00 0.00 O ATOM 228 NE2 GLN A 12 19.792 26.771 32.132 1.00 0.00 N ATOM 0 H GLN A 12 19.642 26.037 27.445 1.00 0.00 H new ATOM 0 HA GLN A 12 19.237 28.787 28.284 1.00 0.00 H new ATOM 0 HB2 GLN A 12 21.889 27.369 28.199 1.00 0.00 H new ATOM 0 HB3 GLN A 12 21.362 28.661 29.259 1.00 0.00 H new ATOM 0 HG2 GLN A 12 20.535 25.751 29.422 1.00 0.00 H new ATOM 0 HG3 GLN A 12 21.673 26.572 30.472 1.00 0.00 H new ATOM 0 HE21 GLN A 12 20.665 26.352 32.454 1.00 0.00 H new ATOM 0 HE22 GLN A 12 19.048 26.976 32.799 1.00 0.00 H new ATOM 237 N LEU A 13 21.031 27.969 25.590 1.00 0.00 N ATOM 238 CA LEU A 13 21.678 28.483 24.372 1.00 0.00 C ATOM 239 C LEU A 13 20.742 29.341 23.508 1.00 0.00 C ATOM 240 O LEU A 13 21.194 30.336 22.946 1.00 0.00 O ATOM 241 CB LEU A 13 22.284 27.339 23.539 1.00 0.00 C ATOM 242 CG LEU A 13 23.434 26.571 24.220 1.00 0.00 C ATOM 243 CD1 LEU A 13 23.852 25.380 23.357 1.00 0.00 C ATOM 244 CD2 LEU A 13 24.668 27.449 24.433 1.00 0.00 C ATOM 0 H LEU A 13 21.031 26.951 25.650 1.00 0.00 H new ATOM 0 HA LEU A 13 22.481 29.137 24.711 1.00 0.00 H new ATOM 0 HB2 LEU A 13 21.492 26.632 23.292 1.00 0.00 H new ATOM 0 HB3 LEU A 13 22.650 27.750 22.598 1.00 0.00 H new ATOM 0 HG LEU A 13 23.060 26.243 25.190 1.00 0.00 H new ATOM 0 HD11 LEU A 13 24.665 24.844 23.846 1.00 0.00 H new ATOM 0 HD12 LEU A 13 23.002 24.710 23.226 1.00 0.00 H new ATOM 0 HD13 LEU A 13 24.187 25.736 22.383 1.00 0.00 H new ATOM 0 HD21 LEU A 13 25.451 26.865 24.916 1.00 0.00 H new ATOM 0 HD22 LEU A 13 25.027 27.812 23.470 1.00 0.00 H new ATOM 0 HD23 LEU A 13 24.406 28.297 25.066 1.00 0.00 H new ATOM 256 N GLN A 14 19.441 29.037 23.471 1.00 0.00 N ATOM 257 CA GLN A 14 18.440 29.837 22.751 1.00 0.00 C ATOM 258 C GLN A 14 18.236 31.265 23.297 1.00 0.00 C ATOM 259 O GLN A 14 17.628 32.083 22.607 1.00 0.00 O ATOM 260 CB GLN A 14 17.119 29.050 22.667 1.00 0.00 C ATOM 261 CG GLN A 14 17.159 27.966 21.574 1.00 0.00 C ATOM 262 CD GLN A 14 17.121 28.579 20.175 1.00 0.00 C ATOM 263 OE1 GLN A 14 16.077 28.968 19.657 1.00 0.00 O ATOM 264 NE2 GLN A 14 18.245 28.738 19.520 1.00 0.00 N ATOM 0 H GLN A 14 19.048 28.223 23.943 1.00 0.00 H new ATOM 0 HA GLN A 14 18.833 30.002 21.748 1.00 0.00 H new ATOM 0 HB2 GLN A 14 16.913 28.585 23.631 1.00 0.00 H new ATOM 0 HB3 GLN A 14 16.299 29.739 22.464 1.00 0.00 H new ATOM 0 HG2 GLN A 14 18.064 27.368 21.686 1.00 0.00 H new ATOM 0 HG3 GLN A 14 16.313 27.290 21.699 1.00 0.00 H new ATOM 0 HE21 GLN A 14 19.124 28.423 19.931 1.00 0.00 H new ATOM 0 HE22 GLN A 14 18.241 29.177 18.599 1.00 0.00 H new ATOM 273 N GLU A 15 18.804 31.615 24.459 1.00 0.00 N ATOM 274 CA GLU A 15 19.032 33.014 24.856 1.00 0.00 C ATOM 275 C GLU A 15 20.518 33.402 24.869 1.00 0.00 C ATOM 276 O GLU A 15 20.838 34.531 24.492 1.00 0.00 O ATOM 277 CB GLU A 15 18.388 33.313 26.221 1.00 0.00 C ATOM 278 CG GLU A 15 16.858 33.424 26.150 1.00 0.00 C ATOM 279 CD GLU A 15 16.383 34.532 25.198 1.00 0.00 C ATOM 280 OE1 GLU A 15 16.916 35.671 25.244 1.00 0.00 O ATOM 281 OE2 GLU A 15 15.440 34.289 24.408 1.00 0.00 O ATOM 0 H GLU A 15 19.119 30.936 25.152 1.00 0.00 H new ATOM 0 HA GLU A 15 18.552 33.627 24.093 1.00 0.00 H new ATOM 0 HB2 GLU A 15 18.658 32.525 26.924 1.00 0.00 H new ATOM 0 HB3 GLU A 15 18.797 34.244 26.613 1.00 0.00 H new ATOM 0 HG2 GLU A 15 16.444 32.470 25.824 1.00 0.00 H new ATOM 0 HG3 GLU A 15 16.466 33.617 27.149 1.00 0.00 H new ATOM 288 N LEU A 16 21.434 32.507 25.257 1.00 0.00 N ATOM 289 CA LEU A 16 22.869 32.818 25.342 1.00 0.00 C ATOM 290 C LEU A 16 23.489 33.101 23.962 1.00 0.00 C ATOM 291 O LEU A 16 24.055 34.177 23.763 1.00 0.00 O ATOM 292 CB LEU A 16 23.617 31.690 26.078 1.00 0.00 C ATOM 293 CG LEU A 16 23.250 31.505 27.562 1.00 0.00 C ATOM 294 CD1 LEU A 16 23.845 30.199 28.087 1.00 0.00 C ATOM 295 CD2 LEU A 16 23.784 32.648 28.428 1.00 0.00 C ATOM 0 H LEU A 16 21.204 31.549 25.521 1.00 0.00 H new ATOM 0 HA LEU A 16 22.975 33.737 25.919 1.00 0.00 H new ATOM 0 HB2 LEU A 16 23.428 30.752 25.556 1.00 0.00 H new ATOM 0 HB3 LEU A 16 24.688 31.883 26.008 1.00 0.00 H new ATOM 0 HG LEU A 16 22.162 31.491 27.622 1.00 0.00 H new ATOM 0 HD11 LEU A 16 23.581 30.075 29.137 1.00 0.00 H new ATOM 0 HD12 LEU A 16 23.449 29.362 27.512 1.00 0.00 H new ATOM 0 HD13 LEU A 16 24.930 30.227 27.986 1.00 0.00 H new ATOM 0 HD21 LEU A 16 23.503 32.479 29.468 1.00 0.00 H new ATOM 0 HD22 LEU A 16 24.870 32.689 28.348 1.00 0.00 H new ATOM 0 HD23 LEU A 16 23.359 33.592 28.087 1.00 0.00 H new ATOM 307 N GLU A 17 23.328 32.206 22.978 1.00 0.00 N ATOM 308 CA GLU A 17 23.845 32.436 21.620 1.00 0.00 C ATOM 309 C GLU A 17 23.033 33.511 20.884 1.00 0.00 C ATOM 310 O GLU A 17 23.607 34.362 20.210 1.00 0.00 O ATOM 311 CB GLU A 17 24.004 31.126 20.814 1.00 0.00 C ATOM 312 CG GLU A 17 22.818 30.718 19.914 1.00 0.00 C ATOM 313 CD GLU A 17 23.111 29.485 19.044 1.00 0.00 C ATOM 314 OE1 GLU A 17 24.269 29.278 18.609 1.00 0.00 O ATOM 315 OE2 GLU A 17 22.167 28.741 18.695 1.00 0.00 O ATOM 0 H GLU A 17 22.844 31.316 23.096 1.00 0.00 H new ATOM 0 HA GLU A 17 24.856 32.830 21.721 1.00 0.00 H new ATOM 0 HB2 GLU A 17 24.891 31.218 20.187 1.00 0.00 H new ATOM 0 HB3 GLU A 17 24.193 30.315 21.517 1.00 0.00 H new ATOM 0 HG2 GLU A 17 21.949 30.514 20.540 1.00 0.00 H new ATOM 0 HG3 GLU A 17 22.556 31.556 19.268 1.00 0.00 H new ATOM 322 N ALA A 18 21.713 33.548 21.095 1.00 0.00 N ATOM 323 CA ALA A 18 20.833 34.565 20.517 1.00 0.00 C ATOM 324 C ALA A 18 21.158 35.991 21.003 1.00 0.00 C ATOM 325 O ALA A 18 20.921 36.963 20.279 1.00 0.00 O ATOM 326 CB ALA A 18 19.390 34.187 20.854 1.00 0.00 C ATOM 0 H ALA A 18 21.223 32.867 21.676 1.00 0.00 H new ATOM 0 HA ALA A 18 20.986 34.584 19.438 1.00 0.00 H new ATOM 0 HB1 ALA A 18 18.712 34.930 20.434 1.00 0.00 H new ATOM 0 HB2 ALA A 18 19.162 33.208 20.432 1.00 0.00 H new ATOM 0 HB3 ALA A 18 19.266 34.153 21.936 1.00 0.00 H new ATOM 332 N THR A 19 21.737 36.119 22.203 1.00 0.00 N ATOM 333 CA THR A 19 22.319 37.370 22.710 1.00 0.00 C ATOM 334 C THR A 19 23.728 37.586 22.157 1.00 0.00 C ATOM 335 O THR A 19 24.017 38.673 21.666 1.00 0.00 O ATOM 336 CB THR A 19 22.331 37.410 24.245 1.00 0.00 C ATOM 337 OG1 THR A 19 21.040 37.144 24.746 1.00 0.00 O ATOM 338 CG2 THR A 19 22.768 38.779 24.774 1.00 0.00 C ATOM 0 H THR A 19 21.816 35.344 22.861 1.00 0.00 H new ATOM 0 HA THR A 19 21.684 38.184 22.361 1.00 0.00 H new ATOM 0 HB THR A 19 23.042 36.653 24.578 1.00 0.00 H new ATOM 0 HG1 THR A 19 20.766 36.241 24.481 1.00 0.00 H new ATOM 0 HG21 THR A 19 22.763 38.766 25.864 1.00 0.00 H new ATOM 0 HG22 THR A 19 23.774 39.003 24.418 1.00 0.00 H new ATOM 0 HG23 THR A 19 22.078 39.544 24.417 1.00 0.00 H new ATOM 346 N PHE A 20 24.593 36.564 22.161 1.00 0.00 N ATOM 347 CA PHE A 20 25.964 36.658 21.633 1.00 0.00 C ATOM 348 C PHE A 20 26.003 37.082 20.154 1.00 0.00 C ATOM 349 O PHE A 20 26.892 37.828 19.750 1.00 0.00 O ATOM 350 CB PHE A 20 26.678 35.316 21.848 1.00 0.00 C ATOM 351 CG PHE A 20 28.165 35.319 21.534 1.00 0.00 C ATOM 352 CD1 PHE A 20 29.068 35.955 22.409 1.00 0.00 C ATOM 353 CD2 PHE A 20 28.655 34.664 20.386 1.00 0.00 C ATOM 354 CE1 PHE A 20 30.449 35.950 22.135 1.00 0.00 C ATOM 355 CE2 PHE A 20 30.036 34.649 20.116 1.00 0.00 C ATOM 356 CZ PHE A 20 30.931 35.295 20.987 1.00 0.00 C ATOM 0 H PHE A 20 24.362 35.642 22.532 1.00 0.00 H new ATOM 0 HA PHE A 20 26.486 37.443 22.181 1.00 0.00 H new ATOM 0 HB2 PHE A 20 26.542 35.012 22.886 1.00 0.00 H new ATOM 0 HB3 PHE A 20 26.193 34.561 21.229 1.00 0.00 H new ATOM 0 HD1 PHE A 20 28.698 36.449 23.295 1.00 0.00 H new ATOM 0 HD2 PHE A 20 27.969 34.173 19.712 1.00 0.00 H new ATOM 0 HE1 PHE A 20 31.136 36.447 22.804 1.00 0.00 H new ATOM 0 HE2 PHE A 20 30.409 34.141 19.239 1.00 0.00 H new ATOM 0 HZ PHE A 20 31.990 35.288 20.774 1.00 0.00 H new ATOM 366 N GLN A 21 25.010 36.691 19.348 1.00 0.00 N ATOM 367 CA GLN A 21 24.848 37.135 17.958 1.00 0.00 C ATOM 368 C GLN A 21 24.624 38.652 17.805 1.00 0.00 C ATOM 369 O GLN A 21 24.990 39.196 16.761 1.00 0.00 O ATOM 370 CB GLN A 21 23.685 36.359 17.314 1.00 0.00 C ATOM 371 CG GLN A 21 24.063 34.916 16.942 1.00 0.00 C ATOM 372 CD GLN A 21 25.044 34.864 15.777 1.00 0.00 C ATOM 373 OE1 GLN A 21 26.255 34.753 15.952 1.00 0.00 O ATOM 374 NE2 GLN A 21 24.572 34.996 14.560 1.00 0.00 N ATOM 0 H GLN A 21 24.281 36.044 19.649 1.00 0.00 H new ATOM 0 HA GLN A 21 25.788 36.924 17.448 1.00 0.00 H new ATOM 0 HB2 GLN A 21 22.840 36.342 18.003 1.00 0.00 H new ATOM 0 HB3 GLN A 21 23.355 36.885 16.418 1.00 0.00 H new ATOM 0 HG2 GLN A 21 24.503 34.422 17.808 1.00 0.00 H new ATOM 0 HG3 GLN A 21 23.162 34.361 16.682 1.00 0.00 H new ATOM 0 HE21 GLN A 21 23.567 35.088 14.410 1.00 0.00 H new ATOM 0 HE22 GLN A 21 25.210 35.006 13.764 1.00 0.00 H new ATOM 383 N ARG A 22 24.076 39.338 18.825 1.00 0.00 N ATOM 384 CA ARG A 22 23.807 40.793 18.820 1.00 0.00 C ATOM 385 C ARG A 22 24.718 41.627 19.729 1.00 0.00 C ATOM 386 O ARG A 22 24.844 42.826 19.500 1.00 0.00 O ATOM 387 CB ARG A 22 22.317 41.069 19.110 1.00 0.00 C ATOM 388 CG ARG A 22 21.839 40.634 20.508 1.00 0.00 C ATOM 389 CD ARG A 22 20.481 41.256 20.853 1.00 0.00 C ATOM 390 NE ARG A 22 20.080 40.982 22.246 1.00 0.00 N ATOM 391 CZ ARG A 22 19.412 39.949 22.722 1.00 0.00 C ATOM 392 NH1 ARG A 22 18.979 38.970 21.984 1.00 0.00 N ATOM 393 NH2 ARG A 22 19.181 39.909 23.998 1.00 0.00 N1+ ATOM 0 H ARG A 22 23.800 38.888 19.698 1.00 0.00 H new ATOM 0 HA ARG A 22 24.051 41.128 17.812 1.00 0.00 H new ATOM 0 HB2 ARG A 22 22.131 42.137 18.994 1.00 0.00 H new ATOM 0 HB3 ARG A 22 21.715 40.557 18.360 1.00 0.00 H new ATOM 0 HG2 ARG A 22 21.764 39.547 20.547 1.00 0.00 H new ATOM 0 HG3 ARG A 22 22.576 40.929 21.255 1.00 0.00 H new ATOM 0 HD2 ARG A 22 20.526 42.334 20.695 1.00 0.00 H new ATOM 0 HD3 ARG A 22 19.722 40.866 20.175 1.00 0.00 H new ATOM 0 HE ARG A 22 20.356 41.685 22.932 1.00 0.00 H new ATOM 0 HH11 ARG A 22 19.151 38.975 20.979 1.00 0.00 H new ATOM 0 HH12 ARG A 22 18.468 38.197 22.410 1.00 0.00 H new ATOM 0 HH21 ARG A 22 19.513 40.662 24.600 1.00 0.00 H new ATOM 0 HH22 ARG A 22 18.667 39.124 24.399 1.00 0.00 H new ATOM 407 N ASN A 23 25.344 41.043 20.752 1.00 0.00 N ATOM 408 CA ASN A 23 26.198 41.745 21.721 1.00 0.00 C ATOM 409 C ASN A 23 27.204 40.765 22.350 1.00 0.00 C ATOM 410 O ASN A 23 26.787 39.768 22.935 1.00 0.00 O ATOM 411 CB ASN A 23 25.272 42.374 22.785 1.00 0.00 C ATOM 412 CG ASN A 23 25.968 43.207 23.849 1.00 0.00 C ATOM 413 OD1 ASN A 23 27.185 43.303 23.939 1.00 0.00 O ATOM 414 ND2 ASN A 23 25.197 43.854 24.689 1.00 0.00 N ATOM 0 H ASN A 23 25.271 40.043 20.937 1.00 0.00 H new ATOM 0 HA ASN A 23 26.781 42.528 21.236 1.00 0.00 H new ATOM 0 HB2 ASN A 23 24.540 43.002 22.278 1.00 0.00 H new ATOM 0 HB3 ASN A 23 24.719 41.575 23.278 1.00 0.00 H new ATOM 0 HD21 ASN A 23 25.611 44.437 25.417 1.00 0.00 H new ATOM 0 HD22 ASN A 23 24.183 43.775 24.615 1.00 0.00 H new ATOM 421 N ARG A 24 28.517 41.034 22.269 1.00 0.00 N ATOM 422 CA ARG A 24 29.563 40.154 22.848 1.00 0.00 C ATOM 423 C ARG A 24 30.005 40.563 24.267 1.00 0.00 C ATOM 424 O ARG A 24 30.786 39.839 24.889 1.00 0.00 O ATOM 425 CB ARG A 24 30.795 40.022 21.922 1.00 0.00 C ATOM 426 CG ARG A 24 30.593 40.023 20.397 1.00 0.00 C ATOM 427 CD ARG A 24 29.768 38.846 19.863 1.00 0.00 C ATOM 428 NE ARG A 24 30.512 38.049 18.866 1.00 0.00 N ATOM 429 CZ ARG A 24 30.000 37.290 17.915 1.00 0.00 C ATOM 430 NH1 ARG A 24 28.725 37.115 17.749 1.00 0.00 N ATOM 431 NH2 ARG A 24 30.773 36.668 17.084 1.00 0.00 N1+ ATOM 0 H ARG A 24 28.889 41.862 21.804 1.00 0.00 H new ATOM 0 HA ARG A 24 29.085 39.178 22.934 1.00 0.00 H new ATOM 0 HB2 ARG A 24 31.475 40.839 22.163 1.00 0.00 H new ATOM 0 HB3 ARG A 24 31.305 39.095 22.185 1.00 0.00 H new ATOM 0 HG2 ARG A 24 30.104 40.953 20.109 1.00 0.00 H new ATOM 0 HG3 ARG A 24 31.570 40.014 19.914 1.00 0.00 H new ATOM 0 HD2 ARG A 24 29.475 38.204 20.693 1.00 0.00 H new ATOM 0 HD3 ARG A 24 28.850 39.223 19.412 1.00 0.00 H new ATOM 0 HE ARG A 24 31.530 38.090 18.918 1.00 0.00 H new ATOM 0 HH11 ARG A 24 28.062 37.576 18.372 1.00 0.00 H new ATOM 0 HH12 ARG A 24 28.386 36.516 16.996 1.00 0.00 H new ATOM 0 HH21 ARG A 24 31.786 36.762 17.161 1.00 0.00 H new ATOM 0 HH22 ARG A 24 30.370 36.083 16.352 1.00 0.00 H new ATOM 445 N TYR A 25 29.541 41.712 24.774 1.00 0.00 N ATOM 446 CA TYR A 25 29.999 42.325 26.036 1.00 0.00 C ATOM 447 C TYR A 25 28.844 42.900 26.907 1.00 0.00 C ATOM 448 O TYR A 25 28.946 44.039 27.381 1.00 0.00 O ATOM 449 CB TYR A 25 31.083 43.387 25.733 1.00 0.00 C ATOM 450 CG TYR A 25 32.148 42.997 24.719 1.00 0.00 C ATOM 451 CD1 TYR A 25 31.935 43.263 23.352 1.00 0.00 C ATOM 452 CD2 TYR A 25 33.342 42.376 25.130 1.00 0.00 C ATOM 453 CE1 TYR A 25 32.895 42.888 22.392 1.00 0.00 C ATOM 454 CE2 TYR A 25 34.306 41.998 24.172 1.00 0.00 C ATOM 455 CZ TYR A 25 34.065 42.217 22.799 1.00 0.00 C ATOM 456 OH TYR A 25 34.939 41.747 21.871 1.00 0.00 O ATOM 0 H TYR A 25 28.817 42.259 24.308 1.00 0.00 H new ATOM 0 HA TYR A 25 30.435 41.532 26.644 1.00 0.00 H new ATOM 0 HB2 TYR A 25 30.587 44.290 25.377 1.00 0.00 H new ATOM 0 HB3 TYR A 25 31.580 43.644 26.668 1.00 0.00 H new ATOM 0 HD1 TYR A 25 31.028 43.758 23.038 1.00 0.00 H new ATOM 0 HD2 TYR A 25 33.520 42.189 26.179 1.00 0.00 H new ATOM 0 HE1 TYR A 25 32.735 43.114 21.348 1.00 0.00 H new ATOM 0 HE2 TYR A 25 35.231 41.540 24.490 1.00 0.00 H new ATOM 0 HH TYR A 25 35.692 41.311 22.322 1.00 0.00 H new ATOM 466 N PRO A 26 27.730 42.164 27.129 1.00 0.00 N ATOM 467 CA PRO A 26 26.531 42.667 27.813 1.00 0.00 C ATOM 468 C PRO A 26 26.771 43.136 29.260 1.00 0.00 C ATOM 469 O PRO A 26 27.629 42.612 29.980 1.00 0.00 O ATOM 470 CB PRO A 26 25.520 41.514 27.766 1.00 0.00 C ATOM 471 CG PRO A 26 26.403 40.270 27.689 1.00 0.00 C ATOM 472 CD PRO A 26 27.557 40.749 26.816 1.00 0.00 C ATOM 0 HA PRO A 26 26.175 43.565 27.308 1.00 0.00 H new ATOM 0 HB2 PRO A 26 24.884 41.501 28.651 1.00 0.00 H new ATOM 0 HB3 PRO A 26 24.861 41.593 26.901 1.00 0.00 H new ATOM 0 HG2 PRO A 26 26.743 39.950 28.674 1.00 0.00 H new ATOM 0 HG3 PRO A 26 25.878 39.425 27.243 1.00 0.00 H new ATOM 0 HD2 PRO A 26 28.467 40.187 27.028 1.00 0.00 H new ATOM 0 HD3 PRO A 26 27.333 40.607 25.759 1.00 0.00 H new ATOM 480 N ASP A 27 25.982 44.117 29.701 1.00 0.00 N ATOM 481 CA ASP A 27 26.037 44.679 31.057 1.00 0.00 C ATOM 482 C ASP A 27 25.468 43.745 32.140 1.00 0.00 C ATOM 483 O ASP A 27 24.610 42.911 31.853 1.00 0.00 O ATOM 484 CB ASP A 27 25.308 46.033 31.057 1.00 0.00 C ATOM 485 CG ASP A 27 25.423 46.746 32.403 1.00 0.00 C ATOM 486 OD1 ASP A 27 26.496 47.339 32.664 1.00 0.00 O ATOM 487 OD2 ASP A 27 24.454 46.691 33.200 1.00 0.00 O ATOM 0 H ASP A 27 25.271 44.554 29.115 1.00 0.00 H new ATOM 0 HA ASP A 27 27.087 44.809 31.319 1.00 0.00 H new ATOM 0 HB2 ASP A 27 25.723 46.668 30.274 1.00 0.00 H new ATOM 0 HB3 ASP A 27 24.256 45.878 30.818 1.00 0.00 H new ATOM 492 N MET A 28 25.897 43.917 33.398 1.00 0.00 N ATOM 493 CA MET A 28 25.374 43.179 34.560 1.00 0.00 C ATOM 494 C MET A 28 23.841 43.117 34.631 1.00 0.00 C ATOM 495 O MET A 28 23.302 42.069 34.980 1.00 0.00 O ATOM 496 CB MET A 28 25.953 43.760 35.862 1.00 0.00 C ATOM 497 CG MET A 28 25.775 45.276 36.030 1.00 0.00 C ATOM 498 SD MET A 28 26.391 45.892 37.616 1.00 0.00 S ATOM 499 CE MET A 28 26.223 47.676 37.339 1.00 0.00 C ATOM 0 H MET A 28 26.629 44.584 33.643 1.00 0.00 H new ATOM 0 HA MET A 28 25.702 42.147 34.433 1.00 0.00 H new ATOM 0 HB2 MET A 28 25.482 43.258 36.707 1.00 0.00 H new ATOM 0 HB3 MET A 28 27.017 43.527 35.905 1.00 0.00 H new ATOM 0 HG2 MET A 28 26.295 45.789 35.221 1.00 0.00 H new ATOM 0 HG3 MET A 28 24.718 45.524 35.937 1.00 0.00 H new ATOM 0 HE1 MET A 28 26.561 48.215 38.224 1.00 0.00 H new ATOM 0 HE2 MET A 28 26.829 47.970 36.482 1.00 0.00 H new ATOM 0 HE3 MET A 28 25.178 47.917 37.144 1.00 0.00 H new ATOM 509 N SER A 29 23.147 44.185 34.225 1.00 0.00 N ATOM 510 CA SER A 29 21.680 44.224 34.105 1.00 0.00 C ATOM 511 C SER A 29 21.138 43.211 33.088 1.00 0.00 C ATOM 512 O SER A 29 20.340 42.337 33.427 1.00 0.00 O ATOM 513 CB SER A 29 21.226 45.643 33.744 1.00 0.00 C ATOM 514 OG SER A 29 21.941 46.178 32.634 1.00 0.00 O ATOM 0 H SER A 29 23.594 45.064 33.965 1.00 0.00 H new ATOM 0 HA SER A 29 21.269 43.941 35.074 1.00 0.00 H new ATOM 0 HB2 SER A 29 20.160 45.633 33.515 1.00 0.00 H new ATOM 0 HB3 SER A 29 21.361 46.295 34.607 1.00 0.00 H new ATOM 0 HG SER A 29 22.743 46.642 32.954 1.00 0.00 H new ATOM 520 N THR A 30 21.639 43.269 31.854 1.00 0.00 N ATOM 521 CA THR A 30 21.333 42.321 30.773 1.00 0.00 C ATOM 522 C THR A 30 21.670 40.880 31.174 1.00 0.00 C ATOM 523 O THR A 30 20.884 39.966 30.921 1.00 0.00 O ATOM 524 CB THR A 30 22.125 42.720 29.515 1.00 0.00 C ATOM 525 OG1 THR A 30 21.803 44.046 29.148 1.00 0.00 O ATOM 526 CG2 THR A 30 21.840 41.831 28.307 1.00 0.00 C ATOM 0 H THR A 30 22.290 43.999 31.566 1.00 0.00 H new ATOM 0 HA THR A 30 20.263 42.362 30.569 1.00 0.00 H new ATOM 0 HB THR A 30 23.177 42.610 29.779 1.00 0.00 H new ATOM 0 HG1 THR A 30 22.311 44.296 28.348 1.00 0.00 H new ATOM 0 HG21 THR A 30 22.432 42.171 27.457 1.00 0.00 H new ATOM 0 HG22 THR A 30 22.103 40.800 28.544 1.00 0.00 H new ATOM 0 HG23 THR A 30 20.781 41.887 28.056 1.00 0.00 H new ATOM 534 N ARG A 31 22.814 40.658 31.838 1.00 0.00 N ATOM 535 CA ARG A 31 23.260 39.320 32.261 1.00 0.00 C ATOM 536 C ARG A 31 22.391 38.728 33.369 1.00 0.00 C ATOM 537 O ARG A 31 22.093 37.538 33.307 1.00 0.00 O ATOM 538 CB ARG A 31 24.737 39.340 32.680 1.00 0.00 C ATOM 539 CG ARG A 31 25.684 39.702 31.523 1.00 0.00 C ATOM 540 CD ARG A 31 27.171 39.542 31.873 1.00 0.00 C ATOM 541 NE ARG A 31 27.520 40.049 33.214 1.00 0.00 N ATOM 542 CZ ARG A 31 28.093 41.191 33.535 1.00 0.00 C ATOM 543 NH1 ARG A 31 28.379 42.145 32.695 1.00 0.00 N ATOM 544 NH2 ARG A 31 28.368 41.380 34.782 1.00 0.00 N1+ ATOM 0 H ARG A 31 23.459 41.404 32.098 1.00 0.00 H new ATOM 0 HA ARG A 31 23.150 38.669 31.394 1.00 0.00 H new ATOM 0 HB2 ARG A 31 24.870 40.058 33.489 1.00 0.00 H new ATOM 0 HB3 ARG A 31 25.011 38.361 33.074 1.00 0.00 H new ATOM 0 HG2 ARG A 31 25.452 39.073 30.664 1.00 0.00 H new ATOM 0 HG3 ARG A 31 25.499 40.733 31.222 1.00 0.00 H new ATOM 0 HD2 ARG A 31 27.439 38.487 31.812 1.00 0.00 H new ATOM 0 HD3 ARG A 31 27.769 40.067 31.128 1.00 0.00 H new ATOM 0 HE ARG A 31 27.287 39.435 33.995 1.00 0.00 H new ATOM 0 HH11 ARG A 31 28.158 42.036 31.705 1.00 0.00 H new ATOM 0 HH12 ARG A 31 28.824 43.001 33.027 1.00 0.00 H new ATOM 0 HH21 ARG A 31 28.141 40.661 35.469 1.00 0.00 H new ATOM 0 HH22 ARG A 31 28.812 42.248 35.080 1.00 0.00 H new ATOM 558 N GLU A 32 21.952 39.516 34.354 1.00 0.00 N ATOM 559 CA GLU A 32 21.071 38.995 35.411 1.00 0.00 C ATOM 560 C GLU A 32 19.620 38.779 34.941 1.00 0.00 C ATOM 561 O GLU A 32 18.966 37.863 35.439 1.00 0.00 O ATOM 562 CB GLU A 32 21.167 39.800 36.717 1.00 0.00 C ATOM 563 CG GLU A 32 20.440 41.148 36.728 1.00 0.00 C ATOM 564 CD GLU A 32 20.444 41.806 38.111 1.00 0.00 C ATOM 565 OE1 GLU A 32 20.992 41.254 39.101 1.00 0.00 O ATOM 566 OE2 GLU A 32 19.792 42.869 38.232 1.00 0.00 O ATOM 0 H GLU A 32 22.186 40.505 34.445 1.00 0.00 H new ATOM 0 HA GLU A 32 21.450 38.000 35.646 1.00 0.00 H new ATOM 0 HB2 GLU A 32 20.770 39.189 37.528 1.00 0.00 H new ATOM 0 HB3 GLU A 32 22.220 39.976 36.936 1.00 0.00 H new ATOM 0 HG2 GLU A 32 20.912 41.818 36.009 1.00 0.00 H new ATOM 0 HG3 GLU A 32 19.410 41.004 36.401 1.00 0.00 H new ATOM 573 N GLU A 33 19.138 39.538 33.949 1.00 0.00 N ATOM 574 CA GLU A 33 17.847 39.274 33.290 1.00 0.00 C ATOM 575 C GLU A 33 17.903 37.989 32.446 1.00 0.00 C ATOM 576 O GLU A 33 17.041 37.124 32.593 1.00 0.00 O ATOM 577 CB GLU A 33 17.395 40.499 32.467 1.00 0.00 C ATOM 578 CG GLU A 33 16.866 41.608 33.394 1.00 0.00 C ATOM 579 CD GLU A 33 16.391 42.881 32.677 1.00 0.00 C ATOM 580 OE1 GLU A 33 15.968 42.841 31.492 1.00 0.00 O ATOM 581 OE2 GLU A 33 16.359 43.945 33.346 1.00 0.00 O ATOM 0 H GLU A 33 19.629 40.352 33.579 1.00 0.00 H new ATOM 0 HA GLU A 33 17.094 39.107 34.061 1.00 0.00 H new ATOM 0 HB2 GLU A 33 18.231 40.877 31.879 1.00 0.00 H new ATOM 0 HB3 GLU A 33 16.617 40.204 31.763 1.00 0.00 H new ATOM 0 HG2 GLU A 33 16.038 41.208 33.979 1.00 0.00 H new ATOM 0 HG3 GLU A 33 17.653 41.878 34.099 1.00 0.00 H new ATOM 588 N ILE A 34 18.968 37.775 31.661 1.00 0.00 N ATOM 589 CA ILE A 34 19.205 36.495 30.962 1.00 0.00 C ATOM 590 C ILE A 34 19.306 35.324 31.949 1.00 0.00 C ATOM 591 O ILE A 34 18.821 34.224 31.664 1.00 0.00 O ATOM 592 CB ILE A 34 20.449 36.613 30.053 1.00 0.00 C ATOM 593 CG1 ILE A 34 20.104 37.538 28.864 1.00 0.00 C ATOM 594 CG2 ILE A 34 20.932 35.247 29.522 1.00 0.00 C ATOM 595 CD1 ILE A 34 21.327 37.994 28.066 1.00 0.00 C ATOM 0 H ILE A 34 19.688 38.477 31.490 1.00 0.00 H new ATOM 0 HA ILE A 34 18.348 36.278 30.325 1.00 0.00 H new ATOM 0 HB ILE A 34 21.262 37.026 30.650 1.00 0.00 H new ATOM 0 HG12 ILE A 34 19.419 37.016 28.196 1.00 0.00 H new ATOM 0 HG13 ILE A 34 19.577 38.416 29.239 1.00 0.00 H new ATOM 0 HG21 ILE A 34 21.808 35.392 28.890 1.00 0.00 H new ATOM 0 HG22 ILE A 34 21.193 34.602 30.361 1.00 0.00 H new ATOM 0 HG23 ILE A 34 20.137 34.781 28.940 1.00 0.00 H new ATOM 0 HD11 ILE A 34 21.008 38.640 27.248 1.00 0.00 H new ATOM 0 HD12 ILE A 34 22.004 38.544 28.720 1.00 0.00 H new ATOM 0 HD13 ILE A 34 21.842 37.123 27.661 1.00 0.00 H new ATOM 607 N ALA A 35 19.867 35.556 33.136 1.00 0.00 N ATOM 608 CA ALA A 35 19.901 34.569 34.207 1.00 0.00 C ATOM 609 C ALA A 35 18.496 34.228 34.761 1.00 0.00 C ATOM 610 O ALA A 35 18.282 33.089 35.168 1.00 0.00 O ATOM 611 CB ALA A 35 20.890 35.050 35.274 1.00 0.00 C ATOM 0 H ALA A 35 20.312 36.441 33.379 1.00 0.00 H new ATOM 0 HA ALA A 35 20.254 33.616 33.813 1.00 0.00 H new ATOM 0 HB1 ALA A 35 20.931 34.324 36.086 1.00 0.00 H new ATOM 0 HB2 ALA A 35 21.880 35.155 34.831 1.00 0.00 H new ATOM 0 HB3 ALA A 35 20.563 36.014 35.665 1.00 0.00 H new ATOM 617 N VAL A 36 17.502 35.129 34.693 1.00 0.00 N ATOM 618 CA VAL A 36 16.091 34.791 34.991 1.00 0.00 C ATOM 619 C VAL A 36 15.484 33.918 33.886 1.00 0.00 C ATOM 620 O VAL A 36 14.868 32.896 34.198 1.00 0.00 O ATOM 621 CB VAL A 36 15.219 36.046 35.234 1.00 0.00 C ATOM 622 CG1 VAL A 36 13.748 35.687 35.477 1.00 0.00 C ATOM 623 CG2 VAL A 36 15.701 36.825 36.463 1.00 0.00 C ATOM 0 H VAL A 36 17.646 36.105 34.433 1.00 0.00 H new ATOM 0 HA VAL A 36 16.099 34.220 35.920 1.00 0.00 H new ATOM 0 HB VAL A 36 15.310 36.650 34.331 1.00 0.00 H new ATOM 0 HG11 VAL A 36 13.174 36.598 35.643 1.00 0.00 H new ATOM 0 HG12 VAL A 36 13.353 35.162 34.607 1.00 0.00 H new ATOM 0 HG13 VAL A 36 13.670 35.045 36.354 1.00 0.00 H new ATOM 0 HG21 VAL A 36 15.070 37.701 36.609 1.00 0.00 H new ATOM 0 HG22 VAL A 36 15.644 36.186 37.344 1.00 0.00 H new ATOM 0 HG23 VAL A 36 16.733 37.142 36.311 1.00 0.00 H new ATOM 633 N TRP A 37 15.698 34.254 32.606 1.00 0.00 N ATOM 634 CA TRP A 37 15.141 33.502 31.460 1.00 0.00 C ATOM 635 C TRP A 37 15.718 32.082 31.315 1.00 0.00 C ATOM 636 O TRP A 37 15.134 31.231 30.643 1.00 0.00 O ATOM 637 CB TRP A 37 15.368 34.272 30.147 1.00 0.00 C ATOM 638 CG TRP A 37 15.178 35.762 30.155 1.00 0.00 C ATOM 639 CD1 TRP A 37 15.911 36.620 29.411 1.00 0.00 C ATOM 640 CD2 TRP A 37 14.256 36.599 30.930 1.00 0.00 C ATOM 641 NE1 TRP A 37 15.571 37.919 29.720 1.00 0.00 N ATOM 642 CE2 TRP A 37 14.570 37.967 30.664 1.00 0.00 C ATOM 643 CE3 TRP A 37 13.194 36.355 31.831 1.00 0.00 C ATOM 644 CZ2 TRP A 37 13.899 39.029 31.282 1.00 0.00 C ATOM 645 CZ3 TRP A 37 12.509 37.416 32.455 1.00 0.00 C ATOM 646 CH2 TRP A 37 12.866 38.751 32.192 1.00 0.00 C ATOM 0 H TRP A 37 16.263 35.057 32.330 1.00 0.00 H new ATOM 0 HA TRP A 37 14.075 33.400 31.665 1.00 0.00 H new ATOM 0 HB2 TRP A 37 16.385 34.068 29.813 1.00 0.00 H new ATOM 0 HB3 TRP A 37 14.697 33.855 29.396 1.00 0.00 H new ATOM 0 HD1 TRP A 37 16.653 36.330 28.682 1.00 0.00 H new ATOM 0 HE1 TRP A 37 16.006 38.741 29.302 1.00 0.00 H new ATOM 0 HE3 TRP A 37 12.903 35.337 32.045 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 14.173 40.050 31.062 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 11.703 37.203 33.141 1.00 0.00 H new ATOM 0 HH2 TRP A 37 12.348 39.559 32.688 1.00 0.00 H new ATOM 657 N THR A 38 16.859 31.810 31.951 1.00 0.00 N ATOM 658 CA THR A 38 17.569 30.515 31.927 1.00 0.00 C ATOM 659 C THR A 38 17.613 29.812 33.295 1.00 0.00 C ATOM 660 O THR A 38 18.037 28.659 33.386 1.00 0.00 O ATOM 661 CB THR A 38 18.987 30.712 31.371 1.00 0.00 C ATOM 662 OG1 THR A 38 19.680 31.683 32.120 1.00 0.00 O ATOM 663 CG2 THR A 38 18.984 31.190 29.919 1.00 0.00 C ATOM 0 H THR A 38 17.338 32.508 32.521 1.00 0.00 H new ATOM 0 HA THR A 38 17.001 29.854 31.272 1.00 0.00 H new ATOM 0 HB THR A 38 19.470 29.737 31.434 1.00 0.00 H new ATOM 0 HG1 THR A 38 19.294 32.567 31.946 1.00 0.00 H new ATOM 0 HG21 THR A 38 20.011 31.314 29.574 1.00 0.00 H new ATOM 0 HG22 THR A 38 18.478 30.454 29.295 1.00 0.00 H new ATOM 0 HG23 THR A 38 18.461 32.144 29.851 1.00 0.00 H new ATOM 671 N ASN A 39 17.144 30.477 34.358 1.00 0.00 N ATOM 672 CA ASN A 39 17.309 30.095 35.767 1.00 0.00 C ATOM 673 C ASN A 39 18.777 29.888 36.215 1.00 0.00 C ATOM 674 O ASN A 39 19.071 29.065 37.088 1.00 0.00 O ATOM 675 CB ASN A 39 16.356 28.943 36.127 1.00 0.00 C ATOM 676 CG ASN A 39 16.150 28.789 37.625 1.00 0.00 C ATOM 677 OD1 ASN A 39 16.171 29.749 38.390 1.00 0.00 O ATOM 678 ND2 ASN A 39 15.893 27.591 38.088 1.00 0.00 N ATOM 0 H ASN A 39 16.612 31.341 34.254 1.00 0.00 H new ATOM 0 HA ASN A 39 17.011 30.954 36.368 1.00 0.00 H new ATOM 0 HB2 ASN A 39 15.391 29.114 35.649 1.00 0.00 H new ATOM 0 HB3 ASN A 39 16.752 28.011 35.723 1.00 0.00 H new ATOM 0 HD21 ASN A 39 15.711 27.457 39.083 1.00 0.00 H new ATOM 0 HD22 ASN A 39 15.875 26.792 37.454 1.00 0.00 H new ATOM 685 N LEU A 40 19.706 30.644 35.629 1.00 0.00 N ATOM 686 CA LEU A 40 21.096 30.788 36.076 1.00 0.00 C ATOM 687 C LEU A 40 21.217 31.851 37.189 1.00 0.00 C ATOM 688 O LEU A 40 20.249 32.512 37.572 1.00 0.00 O ATOM 689 CB LEU A 40 21.968 31.138 34.840 1.00 0.00 C ATOM 690 CG LEU A 40 22.674 29.941 34.179 1.00 0.00 C ATOM 691 CD1 LEU A 40 21.715 28.837 33.749 1.00 0.00 C ATOM 692 CD2 LEU A 40 23.434 30.416 32.939 1.00 0.00 C ATOM 0 H LEU A 40 19.504 31.196 34.796 1.00 0.00 H new ATOM 0 HA LEU A 40 21.448 29.853 36.511 1.00 0.00 H new ATOM 0 HB2 LEU A 40 21.337 31.624 34.096 1.00 0.00 H new ATOM 0 HB3 LEU A 40 22.723 31.864 35.141 1.00 0.00 H new ATOM 0 HG LEU A 40 23.345 29.528 34.932 1.00 0.00 H new ATOM 0 HD11 LEU A 40 22.278 28.024 33.291 1.00 0.00 H new ATOM 0 HD12 LEU A 40 21.179 28.461 34.620 1.00 0.00 H new ATOM 0 HD13 LEU A 40 21.001 29.235 33.028 1.00 0.00 H new ATOM 0 HD21 LEU A 40 23.934 29.568 32.471 1.00 0.00 H new ATOM 0 HD22 LEU A 40 22.734 30.860 32.231 1.00 0.00 H new ATOM 0 HD23 LEU A 40 24.176 31.159 33.230 1.00 0.00 H new ATOM 704 N THR A 41 22.446 32.066 37.652 1.00 0.00 N ATOM 705 CA THR A 41 22.901 33.292 38.324 1.00 0.00 C ATOM 706 C THR A 41 23.797 34.115 37.391 1.00 0.00 C ATOM 707 O THR A 41 24.431 33.573 36.487 1.00 0.00 O ATOM 708 CB THR A 41 23.633 32.975 39.637 1.00 0.00 C ATOM 709 OG1 THR A 41 24.489 31.863 39.503 1.00 0.00 O ATOM 710 CG2 THR A 41 22.652 32.640 40.753 1.00 0.00 C ATOM 0 H THR A 41 23.185 31.367 37.569 1.00 0.00 H new ATOM 0 HA THR A 41 22.019 33.883 38.572 1.00 0.00 H new ATOM 0 HB THR A 41 24.206 33.870 39.879 1.00 0.00 H new ATOM 0 HG1 THR A 41 24.939 31.692 40.357 1.00 0.00 H new ATOM 0 HG21 THR A 41 23.203 32.421 41.668 1.00 0.00 H new ATOM 0 HG22 THR A 41 21.990 33.489 40.923 1.00 0.00 H new ATOM 0 HG23 THR A 41 22.060 31.770 40.468 1.00 0.00 H new ATOM 718 N GLU A 42 23.868 35.432 37.598 1.00 0.00 N ATOM 719 CA GLU A 42 24.557 36.384 36.708 1.00 0.00 C ATOM 720 C GLU A 42 26.009 35.989 36.361 1.00 0.00 C ATOM 721 O GLU A 42 26.366 35.968 35.182 1.00 0.00 O ATOM 722 CB GLU A 42 24.448 37.775 37.357 1.00 0.00 C ATOM 723 CG GLU A 42 25.146 38.913 36.597 1.00 0.00 C ATOM 724 CD GLU A 42 26.644 39.009 36.908 1.00 0.00 C ATOM 725 OE1 GLU A 42 27.022 39.016 38.105 1.00 0.00 O ATOM 726 OE2 GLU A 42 27.462 39.102 35.964 1.00 0.00 O ATOM 0 H GLU A 42 23.439 35.882 38.407 1.00 0.00 H new ATOM 0 HA GLU A 42 24.068 36.381 35.734 1.00 0.00 H new ATOM 0 HB2 GLU A 42 23.393 38.026 37.464 1.00 0.00 H new ATOM 0 HB3 GLU A 42 24.866 37.722 38.362 1.00 0.00 H new ATOM 0 HG2 GLU A 42 25.012 38.763 35.526 1.00 0.00 H new ATOM 0 HG3 GLU A 42 24.667 39.859 36.849 1.00 0.00 H new ATOM 733 N ALA A 43 26.825 35.594 37.345 1.00 0.00 N ATOM 734 CA ALA A 43 28.194 35.119 37.111 1.00 0.00 C ATOM 735 C ALA A 43 28.275 33.895 36.179 1.00 0.00 C ATOM 736 O ALA A 43 29.254 33.748 35.451 1.00 0.00 O ATOM 737 CB ALA A 43 28.844 34.792 38.460 1.00 0.00 C ATOM 0 H ALA A 43 26.554 35.595 38.328 1.00 0.00 H new ATOM 0 HA ALA A 43 28.728 35.921 36.602 1.00 0.00 H new ATOM 0 HB1 ALA A 43 29.862 34.438 38.297 1.00 0.00 H new ATOM 0 HB2 ALA A 43 28.866 35.688 39.080 1.00 0.00 H new ATOM 0 HB3 ALA A 43 28.267 34.017 38.964 1.00 0.00 H new ATOM 743 N ARG A 44 27.258 33.024 36.147 1.00 0.00 N ATOM 744 CA ARG A 44 27.231 31.835 35.276 1.00 0.00 C ATOM 745 C ARG A 44 27.037 32.228 33.810 1.00 0.00 C ATOM 746 O ARG A 44 27.732 31.710 32.938 1.00 0.00 O ATOM 747 CB ARG A 44 26.142 30.855 35.752 1.00 0.00 C ATOM 748 CG ARG A 44 26.296 30.417 37.223 1.00 0.00 C ATOM 749 CD ARG A 44 27.580 29.637 37.524 1.00 0.00 C ATOM 750 NE ARG A 44 27.645 28.442 36.678 1.00 0.00 N ATOM 751 CZ ARG A 44 28.630 28.056 35.900 1.00 0.00 C ATOM 752 NH1 ARG A 44 29.844 28.515 35.969 1.00 0.00 N ATOM 753 NH2 ARG A 44 28.380 27.178 34.982 1.00 0.00 N1+ ATOM 0 H ARG A 44 26.425 33.122 36.727 1.00 0.00 H new ATOM 0 HA ARG A 44 28.195 31.330 35.345 1.00 0.00 H new ATOM 0 HB2 ARG A 44 25.165 31.321 35.622 1.00 0.00 H new ATOM 0 HB3 ARG A 44 26.160 29.970 35.116 1.00 0.00 H new ATOM 0 HG2 ARG A 44 26.267 31.303 37.857 1.00 0.00 H new ATOM 0 HG3 ARG A 44 25.439 29.801 37.497 1.00 0.00 H new ATOM 0 HD2 ARG A 44 28.450 30.268 37.345 1.00 0.00 H new ATOM 0 HD3 ARG A 44 27.605 29.351 38.576 1.00 0.00 H new ATOM 0 HE ARG A 44 26.825 27.836 36.696 1.00 0.00 H new ATOM 0 HH11 ARG A 44 30.083 29.224 36.663 1.00 0.00 H new ATOM 0 HH12 ARG A 44 30.558 28.166 35.329 1.00 0.00 H new ATOM 0 HH21 ARG A 44 27.437 26.804 34.877 1.00 0.00 H new ATOM 0 HH22 ARG A 44 29.126 26.860 34.364 1.00 0.00 H new ATOM 767 N VAL A 45 26.176 33.219 33.554 1.00 0.00 N ATOM 768 CA VAL A 45 26.041 33.864 32.234 1.00 0.00 C ATOM 769 C VAL A 45 27.359 34.545 31.849 1.00 0.00 C ATOM 770 O VAL A 45 27.859 34.342 30.743 1.00 0.00 O ATOM 771 CB VAL A 45 24.870 34.874 32.222 1.00 0.00 C ATOM 772 CG1 VAL A 45 24.717 35.574 30.864 1.00 0.00 C ATOM 773 CG2 VAL A 45 23.537 34.187 32.547 1.00 0.00 C ATOM 0 H VAL A 45 25.547 33.602 34.259 1.00 0.00 H new ATOM 0 HA VAL A 45 25.815 33.096 31.494 1.00 0.00 H new ATOM 0 HB VAL A 45 25.112 35.614 32.985 1.00 0.00 H new ATOM 0 HG11 VAL A 45 23.882 36.273 30.907 1.00 0.00 H new ATOM 0 HG12 VAL A 45 25.633 36.117 30.629 1.00 0.00 H new ATOM 0 HG13 VAL A 45 24.528 34.830 30.090 1.00 0.00 H new ATOM 0 HG21 VAL A 45 22.734 34.924 32.531 1.00 0.00 H new ATOM 0 HG22 VAL A 45 23.335 33.414 31.805 1.00 0.00 H new ATOM 0 HG23 VAL A 45 23.593 33.734 33.537 1.00 0.00 H new ATOM 783 N ARG A 46 27.969 35.291 32.779 1.00 0.00 N ATOM 784 CA ARG A 46 29.239 36.002 32.559 1.00 0.00 C ATOM 785 C ARG A 46 30.402 35.060 32.215 1.00 0.00 C ATOM 786 O ARG A 46 31.156 35.349 31.286 1.00 0.00 O ATOM 787 CB ARG A 46 29.554 36.843 33.806 1.00 0.00 C ATOM 788 CG ARG A 46 30.483 38.013 33.464 1.00 0.00 C ATOM 789 CD ARG A 46 31.162 38.628 34.688 1.00 0.00 C ATOM 790 NE ARG A 46 30.261 38.866 35.833 1.00 0.00 N ATOM 791 CZ ARG A 46 30.667 39.167 37.051 1.00 0.00 C ATOM 792 NH1 ARG A 46 31.927 39.350 37.318 1.00 0.00 N ATOM 793 NH2 ARG A 46 29.807 39.296 38.019 1.00 0.00 N1+ ATOM 0 H ARG A 46 27.591 35.421 33.718 1.00 0.00 H new ATOM 0 HA ARG A 46 29.122 36.650 31.690 1.00 0.00 H new ATOM 0 HB2 ARG A 46 28.627 37.224 34.235 1.00 0.00 H new ATOM 0 HB3 ARG A 46 30.021 36.214 34.564 1.00 0.00 H new ATOM 0 HG2 ARG A 46 31.248 37.668 32.768 1.00 0.00 H new ATOM 0 HG3 ARG A 46 29.909 38.784 32.950 1.00 0.00 H new ATOM 0 HD2 ARG A 46 31.970 37.970 35.008 1.00 0.00 H new ATOM 0 HD3 ARG A 46 31.618 39.575 34.398 1.00 0.00 H new ATOM 0 HE ARG A 46 29.257 38.793 35.671 1.00 0.00 H new ATOM 0 HH11 ARG A 46 32.623 39.261 36.578 1.00 0.00 H new ATOM 0 HH12 ARG A 46 32.219 39.582 38.267 1.00 0.00 H new ATOM 0 HH21 ARG A 46 28.812 39.164 37.838 1.00 0.00 H new ATOM 0 HH22 ARG A 46 30.128 39.529 38.959 1.00 0.00 H new ATOM 807 N VAL A 47 30.517 33.923 32.910 1.00 0.00 N ATOM 808 CA VAL A 47 31.497 32.856 32.630 1.00 0.00 C ATOM 809 C VAL A 47 31.273 32.277 31.231 1.00 0.00 C ATOM 810 O VAL A 47 32.207 32.271 30.428 1.00 0.00 O ATOM 811 CB VAL A 47 31.473 31.772 33.733 1.00 0.00 C ATOM 812 CG1 VAL A 47 32.220 30.484 33.358 1.00 0.00 C ATOM 813 CG2 VAL A 47 32.151 32.308 35.002 1.00 0.00 C ATOM 0 H VAL A 47 29.916 33.709 33.706 1.00 0.00 H new ATOM 0 HA VAL A 47 32.498 33.287 32.644 1.00 0.00 H new ATOM 0 HB VAL A 47 30.419 31.536 33.879 1.00 0.00 H new ATOM 0 HG11 VAL A 47 32.157 29.774 34.183 1.00 0.00 H new ATOM 0 HG12 VAL A 47 31.768 30.047 32.468 1.00 0.00 H new ATOM 0 HG13 VAL A 47 33.266 30.715 33.157 1.00 0.00 H new ATOM 0 HG21 VAL A 47 32.132 31.541 35.776 1.00 0.00 H new ATOM 0 HG22 VAL A 47 33.185 32.572 34.778 1.00 0.00 H new ATOM 0 HG23 VAL A 47 31.619 33.192 35.353 1.00 0.00 H new ATOM 823 N TRP A 48 30.033 31.900 30.885 1.00 0.00 N ATOM 824 CA TRP A 48 29.716 31.386 29.547 1.00 0.00 C ATOM 825 C TRP A 48 30.126 32.362 28.436 1.00 0.00 C ATOM 826 O TRP A 48 30.697 31.928 27.432 1.00 0.00 O ATOM 827 CB TRP A 48 28.222 31.047 29.430 1.00 0.00 C ATOM 828 CG TRP A 48 27.848 30.391 28.132 1.00 0.00 C ATOM 829 CD1 TRP A 48 27.786 29.058 27.931 1.00 0.00 C ATOM 830 CD2 TRP A 48 27.532 30.992 26.835 1.00 0.00 C ATOM 831 NE1 TRP A 48 27.477 28.786 26.613 1.00 0.00 N ATOM 832 CE2 TRP A 48 27.289 29.945 25.892 1.00 0.00 C ATOM 833 CE3 TRP A 48 27.451 32.316 26.352 1.00 0.00 C ATOM 834 CZ2 TRP A 48 26.986 30.203 24.547 1.00 0.00 C ATOM 835 CZ3 TRP A 48 27.146 32.586 25.004 1.00 0.00 C ATOM 836 CH2 TRP A 48 26.910 31.534 24.102 1.00 0.00 C ATOM 0 H TRP A 48 29.233 31.942 31.516 1.00 0.00 H new ATOM 0 HA TRP A 48 30.299 30.474 29.414 1.00 0.00 H new ATOM 0 HB2 TRP A 48 27.943 30.388 30.253 1.00 0.00 H new ATOM 0 HB3 TRP A 48 27.641 31.962 29.544 1.00 0.00 H new ATOM 0 HD1 TRP A 48 27.954 28.311 28.692 1.00 0.00 H new ATOM 0 HE1 TRP A 48 27.398 27.847 26.223 1.00 0.00 H new ATOM 0 HE3 TRP A 48 27.626 33.138 27.030 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 26.813 29.387 23.861 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 27.093 33.609 24.661 1.00 0.00 H new ATOM 0 HH2 TRP A 48 26.671 31.748 23.071 1.00 0.00 H new ATOM 847 N PHE A 49 29.892 33.667 28.627 1.00 0.00 N ATOM 848 CA PHE A 49 30.252 34.717 27.670 1.00 0.00 C ATOM 849 C PHE A 49 31.768 34.892 27.498 1.00 0.00 C ATOM 850 O PHE A 49 32.239 34.928 26.359 1.00 0.00 O ATOM 851 CB PHE A 49 29.575 36.041 28.063 1.00 0.00 C ATOM 852 CG PHE A 49 28.299 36.313 27.290 1.00 0.00 C ATOM 853 CD1 PHE A 49 27.090 35.693 27.658 1.00 0.00 C ATOM 854 CD2 PHE A 49 28.336 37.156 26.163 1.00 0.00 C ATOM 855 CE1 PHE A 49 25.930 35.888 26.888 1.00 0.00 C ATOM 856 CE2 PHE A 49 27.173 37.360 25.402 1.00 0.00 C ATOM 857 CZ PHE A 49 25.977 36.717 25.756 1.00 0.00 C ATOM 0 H PHE A 49 29.439 34.027 29.467 1.00 0.00 H new ATOM 0 HA PHE A 49 29.883 34.401 26.694 1.00 0.00 H new ATOM 0 HB2 PHE A 49 29.349 36.023 29.129 1.00 0.00 H new ATOM 0 HB3 PHE A 49 30.274 36.861 27.898 1.00 0.00 H new ATOM 0 HD1 PHE A 49 27.053 35.065 28.536 1.00 0.00 H new ATOM 0 HD2 PHE A 49 29.257 37.645 25.884 1.00 0.00 H new ATOM 0 HE1 PHE A 49 25.007 35.402 27.166 1.00 0.00 H new ATOM 0 HE2 PHE A 49 27.199 38.013 24.542 1.00 0.00 H new ATOM 0 HZ PHE A 49 25.090 36.860 25.156 1.00 0.00 H new ATOM 867 N LYS A 50 32.560 34.935 28.581 1.00 0.00 N ATOM 868 CA LYS A 50 34.026 35.052 28.446 1.00 0.00 C ATOM 869 C LYS A 50 34.663 33.780 27.889 1.00 0.00 C ATOM 870 O LYS A 50 35.566 33.883 27.063 1.00 0.00 O ATOM 871 CB LYS A 50 34.714 35.555 29.722 1.00 0.00 C ATOM 872 CG LYS A 50 34.613 34.613 30.930 1.00 0.00 C ATOM 873 CD LYS A 50 35.382 35.162 32.137 1.00 0.00 C ATOM 874 CE LYS A 50 36.896 35.028 31.934 1.00 0.00 C ATOM 875 NZ LYS A 50 37.640 35.686 33.025 1.00 0.00 N1+ ATOM 0 H LYS A 50 32.222 34.892 29.542 1.00 0.00 H new ATOM 0 HA LYS A 50 34.196 35.830 27.702 1.00 0.00 H new ATOM 0 HB2 LYS A 50 35.768 35.729 29.504 1.00 0.00 H new ATOM 0 HB3 LYS A 50 34.281 36.518 29.994 1.00 0.00 H new ATOM 0 HG2 LYS A 50 33.566 34.474 31.197 1.00 0.00 H new ATOM 0 HG3 LYS A 50 35.007 33.633 30.662 1.00 0.00 H new ATOM 0 HD2 LYS A 50 35.124 36.210 32.291 1.00 0.00 H new ATOM 0 HD3 LYS A 50 35.084 34.625 33.037 1.00 0.00 H new ATOM 0 HE2 LYS A 50 37.168 33.973 31.889 1.00 0.00 H new ATOM 0 HE3 LYS A 50 37.178 35.471 30.979 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 38.662 35.580 32.862 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 37.397 36.697 33.051 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 37.387 35.246 33.933 1.00 0.00 H new ATOM 889 N ASN A 51 34.141 32.593 28.211 1.00 0.00 N ATOM 890 CA ASN A 51 34.577 31.363 27.545 1.00 0.00 C ATOM 891 C ASN A 51 34.194 31.357 26.046 1.00 0.00 C ATOM 892 O ASN A 51 34.970 30.862 25.230 1.00 0.00 O ATOM 893 CB ASN A 51 34.062 30.122 28.299 1.00 0.00 C ATOM 894 CG ASN A 51 34.554 29.977 29.734 1.00 0.00 C ATOM 895 OD1 ASN A 51 33.810 29.583 30.613 1.00 0.00 O ATOM 896 ND2 ASN A 51 35.811 30.216 30.037 1.00 0.00 N ATOM 0 H ASN A 51 33.422 32.458 28.922 1.00 0.00 H new ATOM 0 HA ASN A 51 35.666 31.326 27.576 1.00 0.00 H new ATOM 0 HB2 ASN A 51 32.972 30.150 28.308 1.00 0.00 H new ATOM 0 HB3 ASN A 51 34.354 29.232 27.741 1.00 0.00 H new ATOM 0 HD21 ASN A 51 36.142 30.070 30.991 1.00 0.00 H new ATOM 0 HD22 ASN A 51 36.455 30.547 29.318 1.00 0.00 H new ATOM 903 N ARG A 52 33.081 31.998 25.646 1.00 0.00 N ATOM 904 CA ARG A 52 32.741 32.237 24.225 1.00 0.00 C ATOM 905 C ARG A 52 33.758 33.142 23.534 1.00 0.00 C ATOM 906 O ARG A 52 34.238 32.805 22.454 1.00 0.00 O ATOM 907 CB ARG A 52 31.316 32.821 24.090 1.00 0.00 C ATOM 908 CG ARG A 52 30.454 32.138 23.011 1.00 0.00 C ATOM 909 CD ARG A 52 30.284 30.618 23.187 1.00 0.00 C ATOM 910 NE ARG A 52 30.202 30.230 24.606 1.00 0.00 N ATOM 911 CZ ARG A 52 30.806 29.214 25.187 1.00 0.00 C ATOM 912 NH1 ARG A 52 31.307 28.200 24.550 1.00 0.00 N ATOM 913 NH2 ARG A 52 30.959 29.207 26.472 1.00 0.00 N1+ ATOM 0 H ARG A 52 32.388 32.367 26.298 1.00 0.00 H new ATOM 0 HA ARG A 52 32.772 31.270 23.723 1.00 0.00 H new ATOM 0 HB2 ARG A 52 30.809 32.738 25.051 1.00 0.00 H new ATOM 0 HB3 ARG A 52 31.391 33.884 23.860 1.00 0.00 H new ATOM 0 HG2 ARG A 52 29.468 32.602 23.007 1.00 0.00 H new ATOM 0 HG3 ARG A 52 30.900 32.329 22.035 1.00 0.00 H new ATOM 0 HD2 ARG A 52 29.381 30.292 22.670 1.00 0.00 H new ATOM 0 HD3 ARG A 52 31.123 30.103 22.719 1.00 0.00 H new ATOM 0 HE ARG A 52 29.614 30.811 25.203 1.00 0.00 H new ATOM 0 HH11 ARG A 52 31.246 28.156 23.533 1.00 0.00 H new ATOM 0 HH12 ARG A 52 31.762 27.447 25.067 1.00 0.00 H new ATOM 0 HH21 ARG A 52 30.612 29.986 27.031 1.00 0.00 H new ATOM 0 HH22 ARG A 52 31.426 28.422 26.926 1.00 0.00 H new