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= 0.00257 USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 11 GLN : amide:sc= 0.637 K(o=0.64,f=0) USER MOD Single : A 12 GLN : amide:sc= -0.0734 K(o=-0.073,f=-1.8) USER MOD Single : A 14 GLN : amide:sc= 0.493 X(o=0.49,f=0) USER MOD Single : A 19 THR OG1 : rot 88:sc= 1.22 USER MOD Single : A 21 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 ASN : amide:sc= 0.0553 K(o=0.055,f=-2.4) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 MET CE :methyl 177:sc= 0 (180deg=-0.016) USER MOD Single : A 29 SER OG : rot 180:sc= 0.0397 USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot -94:sc= 1.21 USER MOD Single : A 39 ASN : amide:sc= -0.0444 K(o=-0.044,f=-0.95) 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 22.789 23.828 29.589 1.00 0.00 N ATOM 179 CA THR A 9 22.071 23.084 28.537 1.00 0.00 C ATOM 180 C THR A 9 21.922 23.886 27.241 1.00 0.00 C ATOM 181 O THR A 9 21.949 25.121 27.241 1.00 0.00 O ATOM 182 CB THR A 9 20.688 22.578 28.999 1.00 0.00 C ATOM 183 OG1 THR A 9 19.697 23.576 28.893 1.00 0.00 O ATOM 184 CG2 THR A 9 20.654 22.082 30.446 1.00 0.00 C ATOM 0 HA THR A 9 22.698 22.217 28.331 1.00 0.00 H new ATOM 0 HB THR A 9 20.487 21.743 28.328 1.00 0.00 H new ATOM 0 HG1 THR A 9 18.837 23.216 29.193 1.00 0.00 H new ATOM 0 HG21 THR A 9 19.647 21.744 30.691 1.00 0.00 H new ATOM 0 HG22 THR A 9 21.353 21.254 30.563 1.00 0.00 H new ATOM 0 HG23 THR A 9 20.938 22.894 31.116 1.00 0.00 H new ATOM 192 N SER A 10 21.712 23.203 26.115 1.00 0.00 N ATOM 193 CA SER A 10 21.506 23.862 24.817 1.00 0.00 C ATOM 194 C SER A 10 20.257 24.751 24.792 1.00 0.00 C ATOM 195 O SER A 10 20.312 25.846 24.231 1.00 0.00 O ATOM 196 CB SER A 10 21.444 22.836 23.686 1.00 0.00 C ATOM 197 OG SER A 10 22.739 22.312 23.466 1.00 0.00 O ATOM 0 H SER A 10 21.679 22.184 26.073 1.00 0.00 H new ATOM 0 HA SER A 10 22.367 24.512 24.665 1.00 0.00 H new ATOM 0 HB2 SER A 10 20.752 22.034 23.943 1.00 0.00 H new ATOM 0 HB3 SER A 10 21.067 23.302 22.776 1.00 0.00 H new ATOM 0 HG SER A 10 22.706 21.652 22.743 1.00 0.00 H new ATOM 203 N GLN A 11 19.165 24.344 25.450 1.00 0.00 N ATOM 204 CA GLN A 11 17.919 25.115 25.555 1.00 0.00 C ATOM 205 C GLN A 11 18.098 26.423 26.342 1.00 0.00 C ATOM 206 O GLN A 11 17.455 27.421 26.007 1.00 0.00 O ATOM 207 CB GLN A 11 16.832 24.223 26.186 1.00 0.00 C ATOM 208 CG GLN A 11 15.471 24.907 26.437 1.00 0.00 C ATOM 209 CD GLN A 11 14.749 25.339 25.161 1.00 0.00 C ATOM 210 OE1 GLN A 11 13.821 24.687 24.702 1.00 0.00 O ATOM 211 NE2 GLN A 11 15.133 26.428 24.534 1.00 0.00 N ATOM 0 H GLN A 11 19.122 23.448 25.936 1.00 0.00 H new ATOM 0 HA GLN A 11 17.613 25.413 24.552 1.00 0.00 H new ATOM 0 HB2 GLN A 11 16.672 23.362 25.537 1.00 0.00 H new ATOM 0 HB3 GLN A 11 17.207 23.841 27.135 1.00 0.00 H new ATOM 0 HG2 GLN A 11 14.829 24.223 26.992 1.00 0.00 H new ATOM 0 HG3 GLN A 11 15.626 25.782 27.069 1.00 0.00 H new ATOM 0 HE21 GLN A 11 15.905 26.983 24.903 1.00 0.00 H new ATOM 0 HE22 GLN A 11 14.659 26.718 23.679 1.00 0.00 H new ATOM 220 N GLN A 12 18.980 26.453 27.347 1.00 0.00 N ATOM 221 CA GLN A 12 19.389 27.701 28.005 1.00 0.00 C ATOM 222 C GLN A 12 20.190 28.572 27.025 1.00 0.00 C ATOM 223 O GLN A 12 19.874 29.740 26.797 1.00 0.00 O ATOM 224 CB GLN A 12 20.250 27.383 29.240 1.00 0.00 C ATOM 225 CG GLN A 12 19.512 26.616 30.351 1.00 0.00 C ATOM 226 CD GLN A 12 20.465 26.031 31.392 1.00 0.00 C ATOM 227 OE1 GLN A 12 21.665 25.919 31.198 1.00 0.00 O ATOM 228 NE2 GLN A 12 19.984 25.619 32.540 1.00 0.00 N ATOM 0 H GLN A 12 19.429 25.619 27.726 1.00 0.00 H new ATOM 0 HA GLN A 12 18.498 28.244 28.319 1.00 0.00 H new ATOM 0 HB2 GLN A 12 21.114 26.798 28.924 1.00 0.00 H new ATOM 0 HB3 GLN A 12 20.631 28.317 29.652 1.00 0.00 H new ATOM 0 HG2 GLN A 12 18.808 27.286 30.844 1.00 0.00 H new ATOM 0 HG3 GLN A 12 18.928 25.811 29.905 1.00 0.00 H new ATOM 0 HE21 GLN A 12 18.986 25.699 32.733 1.00 0.00 H new ATOM 0 HE22 GLN A 12 20.608 25.219 33.240 1.00 0.00 H new ATOM 237 N LEU A 13 21.200 27.973 26.388 1.00 0.00 N ATOM 238 CA LEU A 13 22.128 28.649 25.481 1.00 0.00 C ATOM 239 C LEU A 13 21.475 29.225 24.216 1.00 0.00 C ATOM 240 O LEU A 13 22.042 30.150 23.642 1.00 0.00 O ATOM 241 CB LEU A 13 23.276 27.684 25.148 1.00 0.00 C ATOM 242 CG LEU A 13 24.502 27.841 26.066 1.00 0.00 C ATOM 243 CD1 LEU A 13 24.213 27.796 27.568 1.00 0.00 C ATOM 244 CD2 LEU A 13 25.477 26.715 25.742 1.00 0.00 C ATOM 0 H LEU A 13 21.399 26.978 26.493 1.00 0.00 H new ATOM 0 HA LEU A 13 22.512 29.528 25.998 1.00 0.00 H new ATOM 0 HB2 LEU A 13 22.910 26.660 25.218 1.00 0.00 H new ATOM 0 HB3 LEU A 13 23.584 27.843 24.115 1.00 0.00 H new ATOM 0 HG LEU A 13 24.898 28.837 25.868 1.00 0.00 H new ATOM 0 HD11 LEU A 13 25.144 27.916 28.121 1.00 0.00 H new ATOM 0 HD12 LEU A 13 23.528 28.602 27.831 1.00 0.00 H new ATOM 0 HD13 LEU A 13 23.760 26.838 27.823 1.00 0.00 H new ATOM 0 HD21 LEU A 13 26.357 26.801 26.379 1.00 0.00 H new ATOM 0 HD22 LEU A 13 24.994 25.754 25.918 1.00 0.00 H new ATOM 0 HD23 LEU A 13 25.778 26.784 24.696 1.00 0.00 H new ATOM 256 N GLN A 14 20.283 28.764 23.819 1.00 0.00 N ATOM 257 CA GLN A 14 19.510 29.331 22.703 1.00 0.00 C ATOM 258 C GLN A 14 19.188 30.831 22.880 1.00 0.00 C ATOM 259 O GLN A 14 19.092 31.539 21.878 1.00 0.00 O ATOM 260 CB GLN A 14 18.217 28.515 22.496 1.00 0.00 C ATOM 261 CG GLN A 14 18.435 27.143 21.827 1.00 0.00 C ATOM 262 CD GLN A 14 18.469 27.206 20.305 1.00 0.00 C ATOM 263 OE1 GLN A 14 17.491 26.899 19.630 1.00 0.00 O ATOM 264 NE2 GLN A 14 19.572 27.603 19.704 1.00 0.00 N ATOM 0 H GLN A 14 19.820 27.975 24.270 1.00 0.00 H new ATOM 0 HA GLN A 14 20.137 29.262 21.814 1.00 0.00 H new ATOM 0 HB2 GLN A 14 17.738 28.363 23.463 1.00 0.00 H new ATOM 0 HB3 GLN A 14 17.527 29.098 21.887 1.00 0.00 H new ATOM 0 HG2 GLN A 14 19.372 26.718 22.186 1.00 0.00 H new ATOM 0 HG3 GLN A 14 17.639 26.466 22.137 1.00 0.00 H new ATOM 0 HE21 GLN A 14 20.390 27.860 20.257 1.00 0.00 H new ATOM 0 HE22 GLN A 14 19.608 27.653 18.686 1.00 0.00 H new ATOM 273 N GLU A 15 19.069 31.348 24.111 1.00 0.00 N ATOM 274 CA GLU A 15 18.941 32.797 24.365 1.00 0.00 C ATOM 275 C GLU A 15 20.306 33.510 24.373 1.00 0.00 C ATOM 276 O GLU A 15 20.423 34.648 23.911 1.00 0.00 O ATOM 277 CB GLU A 15 18.234 33.045 25.710 1.00 0.00 C ATOM 278 CG GLU A 15 16.761 32.612 25.739 1.00 0.00 C ATOM 279 CD GLU A 15 15.853 33.452 24.830 1.00 0.00 C ATOM 280 OE1 GLU A 15 15.920 34.705 24.880 1.00 0.00 O ATOM 281 OE2 GLU A 15 15.038 32.859 24.081 1.00 0.00 O ATOM 0 H GLU A 15 19.058 30.780 24.958 1.00 0.00 H new ATOM 0 HA GLU A 15 18.348 33.209 23.549 1.00 0.00 H new ATOM 0 HB2 GLU A 15 18.773 32.512 26.494 1.00 0.00 H new ATOM 0 HB3 GLU A 15 18.293 34.107 25.948 1.00 0.00 H new ATOM 0 HG2 GLU A 15 16.693 31.566 25.439 1.00 0.00 H new ATOM 0 HG3 GLU A 15 16.393 32.675 26.763 1.00 0.00 H new ATOM 288 N LEU A 16 21.353 32.847 24.881 1.00 0.00 N ATOM 289 CA LEU A 16 22.697 33.418 24.991 1.00 0.00 C ATOM 290 C LEU A 16 23.345 33.589 23.605 1.00 0.00 C ATOM 291 O LEU A 16 23.914 34.642 23.325 1.00 0.00 O ATOM 292 CB LEU A 16 23.578 32.557 25.920 1.00 0.00 C ATOM 293 CG LEU A 16 23.321 32.703 27.434 1.00 0.00 C ATOM 294 CD1 LEU A 16 22.044 32.018 27.919 1.00 0.00 C ATOM 295 CD2 LEU A 16 24.480 32.091 28.223 1.00 0.00 C ATOM 0 H LEU A 16 21.288 31.891 25.230 1.00 0.00 H new ATOM 0 HA LEU A 16 22.609 34.410 25.434 1.00 0.00 H new ATOM 0 HB2 LEU A 16 23.440 31.510 25.649 1.00 0.00 H new ATOM 0 HB3 LEU A 16 24.622 32.802 25.725 1.00 0.00 H new ATOM 0 HG LEU A 16 23.220 33.775 27.603 1.00 0.00 H new ATOM 0 HD11 LEU A 16 21.936 32.167 28.993 1.00 0.00 H new ATOM 0 HD12 LEU A 16 21.184 32.447 27.405 1.00 0.00 H new ATOM 0 HD13 LEU A 16 22.100 30.951 27.705 1.00 0.00 H new ATOM 0 HD21 LEU A 16 24.290 32.199 29.291 1.00 0.00 H new ATOM 0 HD22 LEU A 16 24.570 31.033 27.975 1.00 0.00 H new ATOM 0 HD23 LEU A 16 25.406 32.604 27.966 1.00 0.00 H new ATOM 307 N GLU A 17 23.204 32.607 22.710 1.00 0.00 N ATOM 308 CA GLU A 17 23.731 32.676 21.339 1.00 0.00 C ATOM 309 C GLU A 17 22.993 33.708 20.474 1.00 0.00 C ATOM 310 O GLU A 17 23.637 34.488 19.774 1.00 0.00 O ATOM 311 CB GLU A 17 23.764 31.274 20.706 1.00 0.00 C ATOM 312 CG GLU A 17 22.390 30.683 20.357 1.00 0.00 C ATOM 313 CD GLU A 17 22.527 29.226 19.911 1.00 0.00 C ATOM 314 OE1 GLU A 17 22.963 29.000 18.757 1.00 0.00 O ATOM 315 OE2 GLU A 17 22.276 28.297 20.719 1.00 0.00 O ATOM 0 H GLU A 17 22.718 31.734 22.916 1.00 0.00 H new ATOM 0 HA GLU A 17 24.759 33.036 21.392 1.00 0.00 H new ATOM 0 HB2 GLU A 17 24.365 31.317 19.798 1.00 0.00 H new ATOM 0 HB3 GLU A 17 24.271 30.595 21.392 1.00 0.00 H new ATOM 0 HG2 GLU A 17 21.732 30.743 21.224 1.00 0.00 H new ATOM 0 HG3 GLU A 17 21.927 31.270 19.564 1.00 0.00 H new ATOM 322 N ALA A 18 21.665 33.802 20.608 1.00 0.00 N ATOM 323 CA ALA A 18 20.874 34.843 19.954 1.00 0.00 C ATOM 324 C ALA A 18 21.277 36.245 20.445 1.00 0.00 C ATOM 325 O ALA A 18 21.407 37.174 19.646 1.00 0.00 O ATOM 326 CB ALA A 18 19.391 34.546 20.201 1.00 0.00 C ATOM 0 H ALA A 18 21.112 33.158 21.173 1.00 0.00 H new ATOM 0 HA ALA A 18 21.065 34.837 18.881 1.00 0.00 H new ATOM 0 HB1 ALA A 18 18.782 35.312 19.721 1.00 0.00 H new ATOM 0 HB2 ALA A 18 19.141 33.570 19.785 1.00 0.00 H new ATOM 0 HB3 ALA A 18 19.194 34.545 21.273 1.00 0.00 H new ATOM 332 N THR A 19 21.573 36.388 21.740 1.00 0.00 N ATOM 333 CA THR A 19 22.109 37.635 22.304 1.00 0.00 C ATOM 334 C THR A 19 23.515 37.934 21.767 1.00 0.00 C ATOM 335 O THR A 19 23.797 39.073 21.398 1.00 0.00 O ATOM 336 CB THR A 19 22.110 37.592 23.840 1.00 0.00 C ATOM 337 OG1 THR A 19 20.825 37.272 24.333 1.00 0.00 O ATOM 338 CG2 THR A 19 22.501 38.941 24.449 1.00 0.00 C ATOM 0 H THR A 19 21.449 35.645 22.428 1.00 0.00 H new ATOM 0 HA THR A 19 21.452 38.445 21.988 1.00 0.00 H new ATOM 0 HB THR A 19 22.839 36.832 24.122 1.00 0.00 H new ATOM 0 HG1 THR A 19 20.727 36.298 24.384 1.00 0.00 H new ATOM 0 HG21 THR A 19 22.489 38.866 25.536 1.00 0.00 H new ATOM 0 HG22 THR A 19 23.502 39.215 24.115 1.00 0.00 H new ATOM 0 HG23 THR A 19 21.791 39.704 24.130 1.00 0.00 H new ATOM 346 N PHE A 20 24.391 36.932 21.631 1.00 0.00 N ATOM 347 CA PHE A 20 25.761 37.103 21.124 1.00 0.00 C ATOM 348 C PHE A 20 25.826 37.581 19.657 1.00 0.00 C ATOM 349 O PHE A 20 26.833 38.161 19.249 1.00 0.00 O ATOM 350 CB PHE A 20 26.548 35.797 21.335 1.00 0.00 C ATOM 351 CG PHE A 20 28.052 35.928 21.149 1.00 0.00 C ATOM 352 CD1 PHE A 20 28.858 36.365 22.219 1.00 0.00 C ATOM 353 CD2 PHE A 20 28.651 35.625 19.912 1.00 0.00 C ATOM 354 CE1 PHE A 20 30.246 36.520 22.051 1.00 0.00 C ATOM 355 CE2 PHE A 20 30.040 35.773 19.741 1.00 0.00 C ATOM 356 CZ PHE A 20 30.839 36.218 20.811 1.00 0.00 C ATOM 0 H PHE A 20 24.167 35.967 21.873 1.00 0.00 H new ATOM 0 HA PHE A 20 26.224 37.906 21.698 1.00 0.00 H new ATOM 0 HB2 PHE A 20 26.350 35.427 22.341 1.00 0.00 H new ATOM 0 HB3 PHE A 20 26.173 35.046 20.640 1.00 0.00 H new ATOM 0 HD1 PHE A 20 28.407 36.583 23.176 1.00 0.00 H new ATOM 0 HD2 PHE A 20 28.042 35.277 19.091 1.00 0.00 H new ATOM 0 HE1 PHE A 20 30.855 36.870 22.871 1.00 0.00 H new ATOM 0 HE2 PHE A 20 30.493 35.545 18.788 1.00 0.00 H new ATOM 0 HZ PHE A 20 31.905 36.327 20.681 1.00 0.00 H new ATOM 366 N GLN A 21 24.757 37.424 18.865 1.00 0.00 N ATOM 367 CA GLN A 21 24.664 38.012 17.517 1.00 0.00 C ATOM 368 C GLN A 21 24.359 39.524 17.494 1.00 0.00 C ATOM 369 O GLN A 21 24.466 40.145 16.432 1.00 0.00 O ATOM 370 CB GLN A 21 23.649 37.239 16.660 1.00 0.00 C ATOM 371 CG GLN A 21 24.079 35.786 16.404 1.00 0.00 C ATOM 372 CD GLN A 21 23.548 35.276 15.071 1.00 0.00 C ATOM 373 OE1 GLN A 21 22.493 34.661 14.978 1.00 0.00 O ATOM 374 NE2 GLN A 21 24.248 35.520 13.988 1.00 0.00 N ATOM 0 H GLN A 21 23.933 36.888 19.137 1.00 0.00 H new ATOM 0 HA GLN A 21 25.661 37.914 17.088 1.00 0.00 H new ATOM 0 HB2 GLN A 21 22.679 37.245 17.158 1.00 0.00 H new ATOM 0 HB3 GLN A 21 23.521 37.750 15.706 1.00 0.00 H new ATOM 0 HG2 GLN A 21 25.167 35.720 16.413 1.00 0.00 H new ATOM 0 HG3 GLN A 21 23.714 35.150 17.210 1.00 0.00 H new ATOM 0 HE21 GLN A 21 25.128 36.031 14.054 1.00 0.00 H new ATOM 0 HE22 GLN A 21 23.912 35.198 13.080 1.00 0.00 H new ATOM 383 N ARG A 22 24.004 40.138 18.633 1.00 0.00 N ATOM 384 CA ARG A 22 23.631 41.568 18.741 1.00 0.00 C ATOM 385 C ARG A 22 24.357 42.346 19.852 1.00 0.00 C ATOM 386 O ARG A 22 24.549 43.553 19.722 1.00 0.00 O ATOM 387 CB ARG A 22 22.096 41.679 18.834 1.00 0.00 C ATOM 388 CG ARG A 22 21.502 41.015 20.087 1.00 0.00 C ATOM 389 CD ARG A 22 19.979 41.173 20.157 1.00 0.00 C ATOM 390 NE ARG A 22 19.463 40.718 21.464 1.00 0.00 N ATOM 391 CZ ARG A 22 19.429 41.444 22.568 1.00 0.00 C ATOM 392 NH1 ARG A 22 19.841 42.675 22.606 1.00 0.00 N ATOM 393 NH2 ARG A 22 18.998 40.956 23.688 1.00 0.00 N1+ ATOM 0 H ARG A 22 23.966 39.649 19.527 1.00 0.00 H new ATOM 0 HA ARG A 22 23.979 42.063 17.834 1.00 0.00 H new ATOM 0 HB2 ARG A 22 21.816 42.732 18.825 1.00 0.00 H new ATOM 0 HB3 ARG A 22 21.654 41.223 17.948 1.00 0.00 H new ATOM 0 HG2 ARG A 22 21.756 39.955 20.090 1.00 0.00 H new ATOM 0 HG3 ARG A 22 21.953 41.454 20.977 1.00 0.00 H new ATOM 0 HD2 ARG A 22 19.710 42.217 19.998 1.00 0.00 H new ATOM 0 HD3 ARG A 22 19.512 40.598 19.357 1.00 0.00 H new ATOM 0 HE ARG A 22 19.103 39.765 21.519 1.00 0.00 H new ATOM 0 HH11 ARG A 22 20.208 43.116 21.763 1.00 0.00 H new ATOM 0 HH12 ARG A 22 19.797 43.201 23.479 1.00 0.00 H new ATOM 0 HH21 ARG A 22 18.674 39.990 23.732 1.00 0.00 H new ATOM 0 HH22 ARG A 22 18.982 41.538 24.525 1.00 0.00 H new ATOM 407 N ASN A 23 24.791 41.673 20.918 1.00 0.00 N ATOM 408 CA ASN A 23 25.592 42.234 22.008 1.00 0.00 C ATOM 409 C ASN A 23 26.555 41.162 22.566 1.00 0.00 C ATOM 410 O ASN A 23 26.171 40.301 23.357 1.00 0.00 O ATOM 411 CB ASN A 23 24.635 42.791 23.084 1.00 0.00 C ATOM 412 CG ASN A 23 25.339 43.491 24.237 1.00 0.00 C ATOM 413 OD1 ASN A 23 26.551 43.678 24.253 1.00 0.00 O ATOM 414 ND2 ASN A 23 24.584 43.927 25.222 1.00 0.00 N ATOM 0 H ASN A 23 24.586 40.683 21.052 1.00 0.00 H new ATOM 0 HA ASN A 23 26.214 43.054 21.649 1.00 0.00 H new ATOM 0 HB2 ASN A 23 23.945 43.492 22.614 1.00 0.00 H new ATOM 0 HB3 ASN A 23 24.036 41.972 23.481 1.00 0.00 H new ATOM 0 HD21 ASN A 23 25.006 44.424 26.006 1.00 0.00 H new ATOM 0 HD22 ASN A 23 23.577 43.768 25.202 1.00 0.00 H new ATOM 421 N ARG A 24 27.830 41.229 22.167 1.00 0.00 N ATOM 422 CA ARG A 24 28.923 40.326 22.587 1.00 0.00 C ATOM 423 C ARG A 24 29.507 40.691 23.961 1.00 0.00 C ATOM 424 O ARG A 24 30.304 39.925 24.509 1.00 0.00 O ATOM 425 CB ARG A 24 30.026 40.335 21.506 1.00 0.00 C ATOM 426 CG ARG A 24 29.570 39.760 20.150 1.00 0.00 C ATOM 427 CD ARG A 24 30.565 40.062 19.022 1.00 0.00 C ATOM 428 NE ARG A 24 30.525 41.490 18.653 1.00 0.00 N ATOM 429 CZ ARG A 24 31.000 42.054 17.557 1.00 0.00 C ATOM 430 NH1 ARG A 24 31.740 41.417 16.694 1.00 0.00 N ATOM 431 NH2 ARG A 24 30.742 43.304 17.318 1.00 0.00 N1+ ATOM 0 H ARG A 24 28.149 41.944 21.513 1.00 0.00 H new ATOM 0 HA ARG A 24 28.507 39.324 22.693 1.00 0.00 H new ATOM 0 HB2 ARG A 24 30.370 41.359 21.359 1.00 0.00 H new ATOM 0 HB3 ARG A 24 30.880 39.760 21.866 1.00 0.00 H new ATOM 0 HG2 ARG A 24 29.444 38.681 20.240 1.00 0.00 H new ATOM 0 HG3 ARG A 24 28.596 40.175 19.892 1.00 0.00 H new ATOM 0 HD2 ARG A 24 31.573 39.792 19.338 1.00 0.00 H new ATOM 0 HD3 ARG A 24 30.330 39.450 18.151 1.00 0.00 H new ATOM 0 HE ARG A 24 30.078 42.115 19.323 1.00 0.00 H new ATOM 0 HH11 ARG A 24 31.977 40.437 16.850 1.00 0.00 H new ATOM 0 HH12 ARG A 24 32.082 41.898 15.862 1.00 0.00 H new ATOM 0 HH21 ARG A 24 30.177 43.843 17.974 1.00 0.00 H new ATOM 0 HH22 ARG A 24 31.105 43.747 16.474 1.00 0.00 H new ATOM 445 N TYR A 25 29.122 41.843 24.516 1.00 0.00 N ATOM 446 CA TYR A 25 29.623 42.397 25.780 1.00 0.00 C ATOM 447 C TYR A 25 28.461 42.866 26.695 1.00 0.00 C ATOM 448 O TYR A 25 28.348 44.060 27.011 1.00 0.00 O ATOM 449 CB TYR A 25 30.647 43.509 25.482 1.00 0.00 C ATOM 450 CG TYR A 25 31.884 43.076 24.706 1.00 0.00 C ATOM 451 CD1 TYR A 25 31.896 43.093 23.296 1.00 0.00 C ATOM 452 CD2 TYR A 25 33.046 42.701 25.404 1.00 0.00 C ATOM 453 CE1 TYR A 25 33.063 42.727 22.589 1.00 0.00 C ATOM 454 CE2 TYR A 25 34.215 42.358 24.699 1.00 0.00 C ATOM 455 CZ TYR A 25 34.235 42.362 23.289 1.00 0.00 C ATOM 456 OH TYR A 25 35.371 42.030 22.613 1.00 0.00 O ATOM 0 H TYR A 25 28.422 42.443 24.079 1.00 0.00 H new ATOM 0 HA TYR A 25 30.137 41.616 26.341 1.00 0.00 H new ATOM 0 HB2 TYR A 25 30.146 44.298 24.921 1.00 0.00 H new ATOM 0 HB3 TYR A 25 30.968 43.945 26.428 1.00 0.00 H new ATOM 0 HD1 TYR A 25 31.009 43.387 22.754 1.00 0.00 H new ATOM 0 HD2 TYR A 25 33.041 42.676 26.484 1.00 0.00 H new ATOM 0 HE1 TYR A 25 33.059 42.726 21.509 1.00 0.00 H new ATOM 0 HE2 TYR A 25 35.107 42.089 25.244 1.00 0.00 H new ATOM 0 HH TYR A 25 36.079 41.807 23.253 1.00 0.00 H new ATOM 466 N PRO A 26 27.567 41.956 27.137 1.00 0.00 N ATOM 467 CA PRO A 26 26.447 42.299 28.007 1.00 0.00 C ATOM 468 C PRO A 26 26.884 42.729 29.417 1.00 0.00 C ATOM 469 O PRO A 26 27.813 42.177 30.018 1.00 0.00 O ATOM 470 CB PRO A 26 25.543 41.065 28.034 1.00 0.00 C ATOM 471 CG PRO A 26 26.538 39.925 27.830 1.00 0.00 C ATOM 472 CD PRO A 26 27.529 40.529 26.837 1.00 0.00 C ATOM 0 HA PRO A 26 25.920 43.171 27.620 1.00 0.00 H new ATOM 0 HB2 PRO A 26 25.009 40.973 28.980 1.00 0.00 H new ATOM 0 HB3 PRO A 26 24.792 41.095 27.245 1.00 0.00 H new ATOM 0 HG2 PRO A 26 27.022 39.637 28.763 1.00 0.00 H new ATOM 0 HG3 PRO A 26 26.057 39.032 27.431 1.00 0.00 H new ATOM 0 HD2 PRO A 26 28.516 40.079 26.946 1.00 0.00 H new ATOM 0 HD3 PRO A 26 27.210 40.353 25.810 1.00 0.00 H new ATOM 480 N ASP A 27 26.166 43.713 29.949 1.00 0.00 N ATOM 481 CA ASP A 27 26.322 44.308 31.283 1.00 0.00 C ATOM 482 C ASP A 27 25.487 43.566 32.345 1.00 0.00 C ATOM 483 O ASP A 27 24.586 42.795 32.000 1.00 0.00 O ATOM 484 CB ASP A 27 25.928 45.786 31.187 1.00 0.00 C ATOM 485 CG ASP A 27 26.802 46.534 30.181 1.00 0.00 C ATOM 486 OD1 ASP A 27 28.034 46.646 30.367 1.00 0.00 O ATOM 487 OD2 ASP A 27 26.260 47.025 29.166 1.00 0.00 O ATOM 0 H ASP A 27 25.406 44.150 29.428 1.00 0.00 H new ATOM 0 HA ASP A 27 27.359 44.219 31.606 1.00 0.00 H new ATOM 0 HB2 ASP A 27 24.882 45.866 30.892 1.00 0.00 H new ATOM 0 HB3 ASP A 27 26.020 46.253 32.168 1.00 0.00 H new ATOM 492 N MET A 28 25.762 43.784 33.639 1.00 0.00 N ATOM 493 CA MET A 28 25.172 42.994 34.740 1.00 0.00 C ATOM 494 C MET A 28 23.637 42.936 34.698 1.00 0.00 C ATOM 495 O MET A 28 23.046 41.877 34.901 1.00 0.00 O ATOM 496 CB MET A 28 25.667 43.527 36.098 1.00 0.00 C ATOM 497 CG MET A 28 25.120 44.910 36.490 1.00 0.00 C ATOM 498 SD MET A 28 25.680 45.544 38.091 1.00 0.00 S ATOM 499 CE MET A 28 27.389 45.982 37.682 1.00 0.00 C ATOM 0 H MET A 28 26.400 44.513 33.957 1.00 0.00 H new ATOM 0 HA MET A 28 25.511 41.967 34.607 1.00 0.00 H new ATOM 0 HB2 MET A 28 25.394 42.812 36.874 1.00 0.00 H new ATOM 0 HB3 MET A 28 26.756 43.576 36.078 1.00 0.00 H new ATOM 0 HG2 MET A 28 25.401 45.625 35.717 1.00 0.00 H new ATOM 0 HG3 MET A 28 24.031 44.862 36.499 1.00 0.00 H new ATOM 0 HE1 MET A 28 27.865 46.440 38.549 1.00 0.00 H new ATOM 0 HE2 MET A 28 27.937 45.083 37.400 1.00 0.00 H new ATOM 0 HE3 MET A 28 27.395 46.687 36.851 1.00 0.00 H new ATOM 509 N SER A 29 23.012 44.055 34.332 1.00 0.00 N ATOM 510 CA SER A 29 21.565 44.261 34.216 1.00 0.00 C ATOM 511 C SER A 29 20.904 43.471 33.090 1.00 0.00 C ATOM 512 O SER A 29 19.708 43.201 33.162 1.00 0.00 O ATOM 513 CB SER A 29 21.328 45.760 34.012 1.00 0.00 C ATOM 514 OG SER A 29 22.206 46.274 33.022 1.00 0.00 O ATOM 0 H SER A 29 23.535 44.897 34.093 1.00 0.00 H new ATOM 0 HA SER A 29 21.104 43.890 35.131 1.00 0.00 H new ATOM 0 HB2 SER A 29 20.294 45.933 33.714 1.00 0.00 H new ATOM 0 HB3 SER A 29 21.482 46.289 34.952 1.00 0.00 H new ATOM 0 HG SER A 29 22.040 47.232 32.903 1.00 0.00 H new ATOM 520 N THR A 30 21.674 43.059 32.084 1.00 0.00 N ATOM 521 CA THR A 30 21.238 42.207 30.969 1.00 0.00 C ATOM 522 C THR A 30 21.619 40.747 31.212 1.00 0.00 C ATOM 523 O THR A 30 20.820 39.845 30.956 1.00 0.00 O ATOM 524 CB THR A 30 21.835 42.758 29.665 1.00 0.00 C ATOM 525 OG1 THR A 30 21.211 43.999 29.418 1.00 0.00 O ATOM 526 CG2 THR A 30 21.610 41.874 28.442 1.00 0.00 C ATOM 0 H THR A 30 22.658 43.318 32.017 1.00 0.00 H new ATOM 0 HA THR A 30 20.151 42.227 30.889 1.00 0.00 H new ATOM 0 HB THR A 30 22.914 42.822 29.806 1.00 0.00 H new ATOM 0 HG1 THR A 30 21.568 44.386 28.591 1.00 0.00 H new ATOM 0 HG21 THR A 30 22.064 42.340 27.568 1.00 0.00 H new ATOM 0 HG22 THR A 30 22.064 40.898 28.610 1.00 0.00 H new ATOM 0 HG23 THR A 30 20.540 41.752 28.273 1.00 0.00 H new ATOM 534 N ARG A 31 22.800 40.487 31.794 1.00 0.00 N ATOM 535 CA ARG A 31 23.221 39.128 32.180 1.00 0.00 C ATOM 536 C ARG A 31 22.306 38.525 33.254 1.00 0.00 C ATOM 537 O ARG A 31 22.029 37.330 33.196 1.00 0.00 O ATOM 538 CB ARG A 31 24.693 39.121 32.631 1.00 0.00 C ATOM 539 CG ARG A 31 25.689 39.560 31.542 1.00 0.00 C ATOM 540 CD ARG A 31 27.158 39.323 31.929 1.00 0.00 C ATOM 541 NE ARG A 31 27.483 39.803 33.285 1.00 0.00 N ATOM 542 CZ ARG A 31 28.019 40.946 33.666 1.00 0.00 C ATOM 543 NH1 ARG A 31 28.359 41.912 32.866 1.00 0.00 N ATOM 544 NH2 ARG A 31 28.208 41.123 34.935 1.00 0.00 N1+ ATOM 0 H ARG A 31 23.488 41.208 32.010 1.00 0.00 H new ATOM 0 HA ARG A 31 23.131 38.495 31.297 1.00 0.00 H new ATOM 0 HB2 ARG A 31 24.800 39.780 33.493 1.00 0.00 H new ATOM 0 HB3 ARG A 31 24.955 38.116 32.963 1.00 0.00 H new ATOM 0 HG2 ARG A 31 25.471 39.019 30.621 1.00 0.00 H new ATOM 0 HG3 ARG A 31 25.543 40.619 31.331 1.00 0.00 H new ATOM 0 HD2 ARG A 31 27.377 38.257 31.865 1.00 0.00 H new ATOM 0 HD3 ARG A 31 27.803 39.825 31.208 1.00 0.00 H new ATOM 0 HE ARG A 31 27.260 39.155 34.040 1.00 0.00 H new ATOM 0 HH11 ARG A 31 28.216 41.816 31.861 1.00 0.00 H new ATOM 0 HH12 ARG A 31 28.769 42.766 33.243 1.00 0.00 H new ATOM 0 HH21 ARG A 31 27.945 40.393 35.597 1.00 0.00 H new ATOM 0 HH22 ARG A 31 28.620 41.993 35.273 1.00 0.00 H new ATOM 558 N GLU A 32 21.785 39.329 34.189 1.00 0.00 N ATOM 559 CA GLU A 32 20.819 38.843 35.187 1.00 0.00 C ATOM 560 C GLU A 32 19.411 38.587 34.616 1.00 0.00 C ATOM 561 O GLU A 32 18.739 37.680 35.094 1.00 0.00 O ATOM 562 CB GLU A 32 20.790 39.731 36.448 1.00 0.00 C ATOM 563 CG GLU A 32 20.027 41.059 36.317 1.00 0.00 C ATOM 564 CD GLU A 32 19.959 41.786 37.667 1.00 0.00 C ATOM 565 OE1 GLU A 32 20.985 42.341 38.132 1.00 0.00 O ATOM 566 OE2 GLU A 32 18.870 41.804 38.297 1.00 0.00 O ATOM 0 H GLU A 32 22.015 40.319 34.277 1.00 0.00 H new ATOM 0 HA GLU A 32 21.185 37.863 35.493 1.00 0.00 H new ATOM 0 HB2 GLU A 32 20.346 39.158 37.262 1.00 0.00 H new ATOM 0 HB3 GLU A 32 21.818 39.952 36.737 1.00 0.00 H new ATOM 0 HG2 GLU A 32 20.519 41.695 35.581 1.00 0.00 H new ATOM 0 HG3 GLU A 32 19.018 40.869 35.950 1.00 0.00 H new ATOM 573 N GLU A 33 18.966 39.309 33.580 1.00 0.00 N ATOM 574 CA GLU A 33 17.687 39.022 32.904 1.00 0.00 C ATOM 575 C GLU A 33 17.744 37.680 32.166 1.00 0.00 C ATOM 576 O GLU A 33 16.878 36.826 32.352 1.00 0.00 O ATOM 577 CB GLU A 33 17.334 40.143 31.913 1.00 0.00 C ATOM 578 CG GLU A 33 16.888 41.430 32.613 1.00 0.00 C ATOM 579 CD GLU A 33 16.599 42.557 31.609 1.00 0.00 C ATOM 580 OE1 GLU A 33 17.395 42.771 30.663 1.00 0.00 O ATOM 581 OE2 GLU A 33 15.544 43.223 31.746 1.00 0.00 O ATOM 0 H GLU A 33 19.474 40.102 33.187 1.00 0.00 H new ATOM 0 HA GLU A 33 16.913 38.967 33.670 1.00 0.00 H new ATOM 0 HB2 GLU A 33 18.201 40.356 31.287 1.00 0.00 H new ATOM 0 HB3 GLU A 33 16.539 39.800 31.251 1.00 0.00 H new ATOM 0 HG2 GLU A 33 15.993 41.231 33.203 1.00 0.00 H new ATOM 0 HG3 GLU A 33 17.663 41.753 33.308 1.00 0.00 H new ATOM 588 N ILE A 34 18.818 37.451 31.405 1.00 0.00 N ATOM 589 CA ILE A 34 19.049 36.188 30.691 1.00 0.00 C ATOM 590 C ILE A 34 19.152 35.008 31.676 1.00 0.00 C ATOM 591 O ILE A 34 18.643 33.925 31.384 1.00 0.00 O ATOM 592 CB ILE A 34 20.297 36.343 29.785 1.00 0.00 C ATOM 593 CG1 ILE A 34 20.018 37.387 28.676 1.00 0.00 C ATOM 594 CG2 ILE A 34 20.704 35.001 29.152 1.00 0.00 C ATOM 595 CD1 ILE A 34 21.266 37.854 27.929 1.00 0.00 C ATOM 0 H ILE A 34 19.557 38.140 31.265 1.00 0.00 H new ATOM 0 HA ILE A 34 18.199 35.958 30.048 1.00 0.00 H new ATOM 0 HB ILE A 34 21.124 36.685 30.408 1.00 0.00 H new ATOM 0 HG12 ILE A 34 19.317 36.960 27.959 1.00 0.00 H new ATOM 0 HG13 ILE A 34 19.530 38.253 29.122 1.00 0.00 H new ATOM 0 HG21 ILE A 34 21.582 35.147 28.523 1.00 0.00 H new ATOM 0 HG22 ILE A 34 20.936 34.283 29.939 1.00 0.00 H new ATOM 0 HG23 ILE A 34 19.882 34.621 28.545 1.00 0.00 H new ATOM 0 HD11 ILE A 34 20.984 38.584 27.170 1.00 0.00 H new ATOM 0 HD12 ILE A 34 21.961 38.313 28.633 1.00 0.00 H new ATOM 0 HD13 ILE A 34 21.745 37.000 27.451 1.00 0.00 H new ATOM 607 N ALA A 35 19.722 35.222 32.865 1.00 0.00 N ATOM 608 CA ALA A 35 19.736 34.226 33.939 1.00 0.00 C ATOM 609 C ALA A 35 18.318 33.869 34.444 1.00 0.00 C ATOM 610 O ALA A 35 18.013 32.686 34.605 1.00 0.00 O ATOM 611 CB ALA A 35 20.639 34.754 35.055 1.00 0.00 C ATOM 0 H ALA A 35 20.189 36.095 33.110 1.00 0.00 H new ATOM 0 HA ALA A 35 20.133 33.286 33.557 1.00 0.00 H new ATOM 0 HB1 ALA A 35 20.669 34.032 35.871 1.00 0.00 H new ATOM 0 HB2 ALA A 35 21.646 34.905 34.667 1.00 0.00 H new ATOM 0 HB3 ALA A 35 20.246 35.701 35.424 1.00 0.00 H new ATOM 617 N VAL A 36 17.410 34.850 34.574 1.00 0.00 N ATOM 618 CA VAL A 36 16.004 34.617 34.966 1.00 0.00 C ATOM 619 C VAL A 36 15.246 33.836 33.889 1.00 0.00 C ATOM 620 O VAL A 36 14.531 32.882 34.214 1.00 0.00 O ATOM 621 CB VAL A 36 15.278 35.944 35.281 1.00 0.00 C ATOM 622 CG1 VAL A 36 13.779 35.747 35.545 1.00 0.00 C ATOM 623 CG2 VAL A 36 15.859 36.598 36.539 1.00 0.00 C ATOM 0 H VAL A 36 17.628 35.833 34.410 1.00 0.00 H new ATOM 0 HA VAL A 36 16.020 34.015 35.875 1.00 0.00 H new ATOM 0 HB VAL A 36 15.421 36.570 34.400 1.00 0.00 H new ATOM 0 HG11 VAL A 36 13.318 36.711 35.761 1.00 0.00 H new ATOM 0 HG12 VAL A 36 13.309 35.309 34.664 1.00 0.00 H new ATOM 0 HG13 VAL A 36 13.644 35.081 36.397 1.00 0.00 H new ATOM 0 HG21 VAL A 36 15.332 37.531 36.741 1.00 0.00 H new ATOM 0 HG22 VAL A 36 15.741 35.924 37.387 1.00 0.00 H new ATOM 0 HG23 VAL A 36 16.918 36.806 36.385 1.00 0.00 H new ATOM 633 N TRP A 37 15.426 34.181 32.609 1.00 0.00 N ATOM 634 CA TRP A 37 14.772 33.491 31.487 1.00 0.00 C ATOM 635 C TRP A 37 15.213 32.024 31.363 1.00 0.00 C ATOM 636 O TRP A 37 14.426 31.168 30.962 1.00 0.00 O ATOM 637 CB TRP A 37 15.060 34.229 30.168 1.00 0.00 C ATOM 638 CG TRP A 37 14.855 35.720 30.098 1.00 0.00 C ATOM 639 CD1 TRP A 37 15.530 36.519 29.241 1.00 0.00 C ATOM 640 CD2 TRP A 37 13.972 36.618 30.855 1.00 0.00 C ATOM 641 NE1 TRP A 37 15.153 37.833 29.421 1.00 0.00 N ATOM 642 CE2 TRP A 37 14.194 37.957 30.399 1.00 0.00 C ATOM 643 CE3 TRP A 37 12.986 36.449 31.853 1.00 0.00 C ATOM 644 CZ2 TRP A 37 13.496 39.058 30.913 1.00 0.00 C ATOM 645 CZ3 TRP A 37 12.288 37.551 32.386 1.00 0.00 C ATOM 646 CH2 TRP A 37 12.544 38.854 31.923 1.00 0.00 C ATOM 0 H TRP A 37 16.031 34.949 32.319 1.00 0.00 H new ATOM 0 HA TRP A 37 13.701 33.498 31.691 1.00 0.00 H new ATOM 0 HB2 TRP A 37 16.097 34.028 29.900 1.00 0.00 H new ATOM 0 HB3 TRP A 37 14.438 33.776 29.396 1.00 0.00 H new ATOM 0 HD1 TRP A 37 16.258 36.178 28.520 1.00 0.00 H new ATOM 0 HE1 TRP A 37 15.538 38.617 28.894 1.00 0.00 H new ATOM 0 HE3 TRP A 37 12.763 35.456 32.214 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 13.689 40.052 30.536 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 11.549 37.393 33.158 1.00 0.00 H new ATOM 0 HH2 TRP A 37 12.010 39.694 32.343 1.00 0.00 H new ATOM 657 N THR A 38 16.465 31.716 31.709 1.00 0.00 N ATOM 658 CA THR A 38 17.076 30.386 31.509 1.00 0.00 C ATOM 659 C THR A 38 17.050 29.469 32.738 1.00 0.00 C ATOM 660 O THR A 38 17.323 28.275 32.596 1.00 0.00 O ATOM 661 CB THR A 38 18.511 30.520 30.975 1.00 0.00 C ATOM 662 OG1 THR A 38 19.282 31.353 31.801 1.00 0.00 O ATOM 663 CG2 THR A 38 18.549 31.104 29.565 1.00 0.00 C ATOM 0 H THR A 38 17.098 32.388 32.143 1.00 0.00 H new ATOM 0 HA THR A 38 16.444 29.896 30.768 1.00 0.00 H new ATOM 0 HB THR A 38 18.920 29.510 30.961 1.00 0.00 H new ATOM 0 HG1 THR A 38 19.261 32.269 31.453 1.00 0.00 H new ATOM 0 HG21 THR A 38 19.584 31.180 29.230 1.00 0.00 H new ATOM 0 HG22 THR A 38 17.995 30.455 28.887 1.00 0.00 H new ATOM 0 HG23 THR A 38 18.096 32.095 29.569 1.00 0.00 H new ATOM 671 N ASN A 39 16.664 29.969 33.919 1.00 0.00 N ATOM 672 CA ASN A 39 16.808 29.286 35.219 1.00 0.00 C ATOM 673 C ASN A 39 18.285 29.067 35.628 1.00 0.00 C ATOM 674 O ASN A 39 18.692 27.976 36.046 1.00 0.00 O ATOM 675 CB ASN A 39 15.905 28.034 35.292 1.00 0.00 C ATOM 676 CG ASN A 39 15.784 27.454 36.687 1.00 0.00 C ATOM 677 OD1 ASN A 39 16.148 28.059 37.684 1.00 0.00 O ATOM 678 ND2 ASN A 39 15.276 26.253 36.808 1.00 0.00 N ATOM 0 H ASN A 39 16.229 30.888 34.003 1.00 0.00 H new ATOM 0 HA ASN A 39 16.436 29.953 35.997 1.00 0.00 H new ATOM 0 HB2 ASN A 39 14.911 28.292 34.927 1.00 0.00 H new ATOM 0 HB3 ASN A 39 16.302 27.270 34.623 1.00 0.00 H new ATOM 0 HD21 ASN A 39 15.186 25.828 37.731 1.00 0.00 H new ATOM 0 HD22 ASN A 39 14.970 25.743 35.979 1.00 0.00 H new ATOM 685 N LEU A 40 19.087 30.122 35.477 1.00 0.00 N ATOM 686 CA LEU A 40 20.510 30.202 35.827 1.00 0.00 C ATOM 687 C LEU A 40 20.782 31.391 36.779 1.00 0.00 C ATOM 688 O LEU A 40 19.866 32.062 37.269 1.00 0.00 O ATOM 689 CB LEU A 40 21.333 30.307 34.520 1.00 0.00 C ATOM 690 CG LEU A 40 21.369 29.043 33.641 1.00 0.00 C ATOM 691 CD1 LEU A 40 22.187 29.339 32.381 1.00 0.00 C ATOM 692 CD2 LEU A 40 22.038 27.872 34.368 1.00 0.00 C ATOM 0 H LEU A 40 18.742 30.997 35.084 1.00 0.00 H new ATOM 0 HA LEU A 40 20.812 29.303 36.365 1.00 0.00 H new ATOM 0 HB2 LEU A 40 20.931 31.127 33.926 1.00 0.00 H new ATOM 0 HB3 LEU A 40 22.357 30.574 34.780 1.00 0.00 H new ATOM 0 HG LEU A 40 20.341 28.772 33.400 1.00 0.00 H new ATOM 0 HD11 LEU A 40 22.219 28.450 31.751 1.00 0.00 H new ATOM 0 HD12 LEU A 40 21.724 30.158 31.830 1.00 0.00 H new ATOM 0 HD13 LEU A 40 23.201 29.620 32.664 1.00 0.00 H new ATOM 0 HD21 LEU A 40 22.046 26.997 33.718 1.00 0.00 H new ATOM 0 HD22 LEU A 40 23.062 28.141 34.626 1.00 0.00 H new ATOM 0 HD23 LEU A 40 21.483 27.643 35.278 1.00 0.00 H new ATOM 704 N THR A 41 22.065 31.651 37.032 1.00 0.00 N ATOM 705 CA THR A 41 22.611 32.767 37.825 1.00 0.00 C ATOM 706 C THR A 41 23.617 33.586 36.996 1.00 0.00 C ATOM 707 O THR A 41 24.265 33.064 36.082 1.00 0.00 O ATOM 708 CB THR A 41 23.235 32.253 39.136 1.00 0.00 C ATOM 709 OG1 THR A 41 23.724 30.929 39.014 1.00 0.00 O ATOM 710 CG2 THR A 41 22.204 32.231 40.260 1.00 0.00 C ATOM 0 H THR A 41 22.805 31.051 36.667 1.00 0.00 H new ATOM 0 HA THR A 41 21.791 33.433 38.094 1.00 0.00 H new ATOM 0 HB THR A 41 24.054 32.937 39.359 1.00 0.00 H new ATOM 0 HG1 THR A 41 24.112 30.644 39.867 1.00 0.00 H new ATOM 0 HG21 THR A 41 22.670 31.864 41.174 1.00 0.00 H new ATOM 0 HG22 THR A 41 21.825 33.239 40.425 1.00 0.00 H new ATOM 0 HG23 THR A 41 21.379 31.574 39.984 1.00 0.00 H new ATOM 718 N GLU A 42 23.705 34.898 37.254 1.00 0.00 N ATOM 719 CA GLU A 42 24.404 35.881 36.399 1.00 0.00 C ATOM 720 C GLU A 42 25.885 35.548 36.154 1.00 0.00 C ATOM 721 O GLU A 42 26.364 35.646 35.022 1.00 0.00 O ATOM 722 CB GLU A 42 24.238 37.280 37.025 1.00 0.00 C ATOM 723 CG GLU A 42 24.997 38.406 36.304 1.00 0.00 C ATOM 724 CD GLU A 42 26.468 38.552 36.729 1.00 0.00 C ATOM 725 OE1 GLU A 42 26.760 38.653 37.943 1.00 0.00 O ATOM 726 OE2 GLU A 42 27.352 38.693 35.854 1.00 0.00 O ATOM 0 H GLU A 42 23.284 35.320 38.081 1.00 0.00 H new ATOM 0 HA GLU A 42 23.946 35.850 35.411 1.00 0.00 H new ATOM 0 HB2 GLU A 42 23.177 37.530 37.043 1.00 0.00 H new ATOM 0 HB3 GLU A 42 24.574 37.241 38.061 1.00 0.00 H new ATOM 0 HG2 GLU A 42 24.958 38.225 35.230 1.00 0.00 H new ATOM 0 HG3 GLU A 42 24.483 39.350 36.487 1.00 0.00 H new ATOM 733 N ALA A 43 26.600 35.102 37.184 1.00 0.00 N ATOM 734 CA ALA A 43 28.026 34.797 37.115 1.00 0.00 C ATOM 735 C ALA A 43 28.342 33.656 36.130 1.00 0.00 C ATOM 736 O ALA A 43 29.404 33.681 35.497 1.00 0.00 O ATOM 737 CB ALA A 43 28.496 34.467 38.532 1.00 0.00 C ATOM 0 H ALA A 43 26.197 34.940 38.107 1.00 0.00 H new ATOM 0 HA ALA A 43 28.563 35.663 36.728 1.00 0.00 H new ATOM 0 HB1 ALA A 43 29.561 34.233 38.517 1.00 0.00 H new ATOM 0 HB2 ALA A 43 28.322 35.324 39.182 1.00 0.00 H new ATOM 0 HB3 ALA A 43 27.941 33.608 38.908 1.00 0.00 H new ATOM 743 N ARG A 44 27.414 32.700 35.939 1.00 0.00 N ATOM 744 CA ARG A 44 27.536 31.651 34.913 1.00 0.00 C ATOM 745 C ARG A 44 27.348 32.208 33.502 1.00 0.00 C ATOM 746 O ARG A 44 28.120 31.869 32.606 1.00 0.00 O ATOM 747 CB ARG A 44 26.545 30.494 35.154 1.00 0.00 C ATOM 748 CG ARG A 44 26.519 29.808 36.538 1.00 0.00 C ATOM 749 CD ARG A 44 27.847 29.452 37.235 1.00 0.00 C ATOM 750 NE ARG A 44 28.996 29.201 36.345 1.00 0.00 N ATOM 751 CZ ARG A 44 29.162 28.351 35.352 1.00 0.00 C ATOM 752 NH1 ARG A 44 28.319 27.419 35.023 1.00 0.00 N ATOM 753 NH2 ARG A 44 30.237 28.447 34.638 1.00 0.00 N1+ ATOM 0 H ARG A 44 26.559 32.634 36.492 1.00 0.00 H new ATOM 0 HA ARG A 44 28.550 31.260 34.997 1.00 0.00 H new ATOM 0 HB2 ARG A 44 25.542 30.872 34.955 1.00 0.00 H new ATOM 0 HB3 ARG A 44 26.749 29.725 34.409 1.00 0.00 H new ATOM 0 HG2 ARG A 44 25.960 30.456 37.213 1.00 0.00 H new ATOM 0 HG3 ARG A 44 25.947 28.886 36.434 1.00 0.00 H new ATOM 0 HD2 ARG A 44 28.108 30.265 37.913 1.00 0.00 H new ATOM 0 HD3 ARG A 44 27.687 28.565 37.848 1.00 0.00 H new ATOM 0 HE ARG A 44 29.807 29.791 36.532 1.00 0.00 H new ATOM 0 HH11 ARG A 44 27.453 27.306 35.549 1.00 0.00 H new ATOM 0 HH12 ARG A 44 28.523 26.800 34.238 1.00 0.00 H new ATOM 0 HH21 ARG A 44 30.928 29.167 34.851 1.00 0.00 H new ATOM 0 HH22 ARG A 44 30.393 27.803 33.863 1.00 0.00 H new ATOM 767 N VAL A 45 26.378 33.110 33.313 1.00 0.00 N ATOM 768 CA VAL A 45 26.153 33.811 32.033 1.00 0.00 C ATOM 769 C VAL A 45 27.394 34.632 31.657 1.00 0.00 C ATOM 770 O VAL A 45 27.875 34.526 30.530 1.00 0.00 O ATOM 771 CB VAL A 45 24.882 34.692 32.084 1.00 0.00 C ATOM 772 CG1 VAL A 45 24.624 35.413 30.754 1.00 0.00 C ATOM 773 CG2 VAL A 45 23.634 33.859 32.407 1.00 0.00 C ATOM 0 H VAL A 45 25.721 33.379 34.045 1.00 0.00 H new ATOM 0 HA VAL A 45 25.987 33.064 31.256 1.00 0.00 H new ATOM 0 HB VAL A 45 25.064 35.425 32.870 1.00 0.00 H new ATOM 0 HG11 VAL A 45 23.722 36.019 30.838 1.00 0.00 H new ATOM 0 HG12 VAL A 45 25.472 36.056 30.518 1.00 0.00 H new ATOM 0 HG13 VAL A 45 24.494 34.677 29.960 1.00 0.00 H new ATOM 0 HG21 VAL A 45 22.760 34.509 32.435 1.00 0.00 H new ATOM 0 HG22 VAL A 45 23.496 33.098 31.639 1.00 0.00 H new ATOM 0 HG23 VAL A 45 23.759 33.377 33.377 1.00 0.00 H new ATOM 783 N ARG A 46 27.977 35.364 32.618 1.00 0.00 N ATOM 784 CA ARG A 46 29.239 36.113 32.455 1.00 0.00 C ATOM 785 C ARG A 46 30.387 35.223 31.967 1.00 0.00 C ATOM 786 O ARG A 46 31.112 35.591 31.043 1.00 0.00 O ATOM 787 CB ARG A 46 29.586 36.777 33.801 1.00 0.00 C ATOM 788 CG ARG A 46 30.596 37.929 33.664 1.00 0.00 C ATOM 789 CD ARG A 46 31.195 38.348 35.013 1.00 0.00 C ATOM 790 NE ARG A 46 30.188 38.686 36.040 1.00 0.00 N ATOM 791 CZ ARG A 46 30.449 39.214 37.223 1.00 0.00 C ATOM 792 NH1 ARG A 46 31.649 39.559 37.585 1.00 0.00 N ATOM 793 NH2 ARG A 46 29.496 39.400 38.086 1.00 0.00 N1+ ATOM 0 H ARG A 46 27.578 35.456 33.552 1.00 0.00 H new ATOM 0 HA ARG A 46 29.101 36.872 31.685 1.00 0.00 H new ATOM 0 HB2 ARG A 46 28.672 37.156 34.259 1.00 0.00 H new ATOM 0 HB3 ARG A 46 29.992 36.024 34.476 1.00 0.00 H new ATOM 0 HG2 ARG A 46 31.399 37.626 32.992 1.00 0.00 H new ATOM 0 HG3 ARG A 46 30.104 38.787 33.206 1.00 0.00 H new ATOM 0 HD2 ARG A 46 31.823 37.539 35.387 1.00 0.00 H new ATOM 0 HD3 ARG A 46 31.844 39.210 34.858 1.00 0.00 H new ATOM 0 HE ARG A 46 29.211 38.496 35.818 1.00 0.00 H new ATOM 0 HH11 ARG A 46 32.433 39.425 36.946 1.00 0.00 H new ATOM 0 HH12 ARG A 46 31.807 39.963 38.508 1.00 0.00 H new ATOM 0 HH21 ARG A 46 28.538 39.138 37.853 1.00 0.00 H new ATOM 0 HH22 ARG A 46 29.705 39.808 38.997 1.00 0.00 H new ATOM 807 N VAL A 47 30.527 34.024 32.537 1.00 0.00 N ATOM 808 CA VAL A 47 31.584 33.079 32.145 1.00 0.00 C ATOM 809 C VAL A 47 31.331 32.447 30.774 1.00 0.00 C ATOM 810 O VAL A 47 32.283 32.346 30.001 1.00 0.00 O ATOM 811 CB VAL A 47 31.860 32.061 33.267 1.00 0.00 C ATOM 812 CG1 VAL A 47 32.683 30.848 32.815 1.00 0.00 C ATOM 813 CG2 VAL A 47 32.647 32.792 34.363 1.00 0.00 C ATOM 0 H VAL A 47 29.917 33.679 33.278 1.00 0.00 H new ATOM 0 HA VAL A 47 32.507 33.644 32.015 1.00 0.00 H new ATOM 0 HB VAL A 47 30.898 31.678 33.609 1.00 0.00 H new ATOM 0 HG11 VAL A 47 32.836 30.177 33.660 1.00 0.00 H new ATOM 0 HG12 VAL A 47 32.149 30.320 32.024 1.00 0.00 H new ATOM 0 HG13 VAL A 47 33.649 31.184 32.439 1.00 0.00 H new ATOM 0 HG21 VAL A 47 32.862 32.101 35.178 1.00 0.00 H new ATOM 0 HG22 VAL A 47 33.583 33.168 33.950 1.00 0.00 H new ATOM 0 HG23 VAL A 47 32.056 33.626 34.741 1.00 0.00 H new ATOM 823 N TRP A 48 30.089 32.122 30.394 1.00 0.00 N ATOM 824 CA TRP A 48 29.800 31.701 29.010 1.00 0.00 C ATOM 825 C TRP A 48 30.146 32.805 27.999 1.00 0.00 C ATOM 826 O TRP A 48 30.769 32.517 26.975 1.00 0.00 O ATOM 827 CB TRP A 48 28.339 31.256 28.853 1.00 0.00 C ATOM 828 CG TRP A 48 27.991 30.779 27.468 1.00 0.00 C ATOM 829 CD1 TRP A 48 28.049 29.497 27.037 1.00 0.00 C ATOM 830 CD2 TRP A 48 27.577 31.563 26.301 1.00 0.00 C ATOM 831 NE1 TRP A 48 27.705 29.436 25.699 1.00 0.00 N ATOM 832 CE2 TRP A 48 27.375 30.674 25.202 1.00 0.00 C ATOM 833 CE3 TRP A 48 27.363 32.936 26.051 1.00 0.00 C ATOM 834 CZ2 TRP A 48 26.954 31.114 23.939 1.00 0.00 C ATOM 835 CZ3 TRP A 48 26.952 33.395 24.785 1.00 0.00 C ATOM 836 CH2 TRP A 48 26.733 32.486 23.735 1.00 0.00 C ATOM 0 H TRP A 48 29.277 32.140 31.011 1.00 0.00 H new ATOM 0 HA TRP A 48 30.437 30.843 28.796 1.00 0.00 H new ATOM 0 HB2 TRP A 48 28.135 30.455 29.564 1.00 0.00 H new ATOM 0 HB3 TRP A 48 27.686 32.089 29.114 1.00 0.00 H new ATOM 0 HD1 TRP A 48 28.323 28.649 27.647 1.00 0.00 H new ATOM 0 HE1 TRP A 48 27.697 28.577 25.148 1.00 0.00 H new ATOM 0 HE3 TRP A 48 27.518 33.649 26.847 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 26.802 30.409 23.135 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 26.804 34.452 24.619 1.00 0.00 H new ATOM 0 HH2 TRP A 48 26.395 32.842 22.773 1.00 0.00 H new ATOM 847 N PHE A 49 29.821 34.070 28.300 1.00 0.00 N ATOM 848 CA PHE A 49 30.149 35.211 27.435 1.00 0.00 C ATOM 849 C PHE A 49 31.660 35.471 27.341 1.00 0.00 C ATOM 850 O PHE A 49 32.162 35.675 26.232 1.00 0.00 O ATOM 851 CB PHE A 49 29.373 36.466 27.871 1.00 0.00 C ATOM 852 CG PHE A 49 28.056 36.637 27.134 1.00 0.00 C ATOM 853 CD1 PHE A 49 28.031 37.306 25.894 1.00 0.00 C ATOM 854 CD2 PHE A 49 26.863 36.106 27.659 1.00 0.00 C ATOM 855 CE1 PHE A 49 26.822 37.435 25.187 1.00 0.00 C ATOM 856 CE2 PHE A 49 25.659 36.218 26.943 1.00 0.00 C ATOM 857 CZ PHE A 49 25.641 36.880 25.704 1.00 0.00 C ATOM 0 H PHE A 49 29.323 34.331 29.151 1.00 0.00 H new ATOM 0 HA PHE A 49 29.830 34.952 26.425 1.00 0.00 H new ATOM 0 HB2 PHE A 49 29.179 36.412 28.942 1.00 0.00 H new ATOM 0 HB3 PHE A 49 29.994 37.346 27.703 1.00 0.00 H new ATOM 0 HD1 PHE A 49 28.941 37.720 25.486 1.00 0.00 H new ATOM 0 HD2 PHE A 49 26.873 35.609 28.618 1.00 0.00 H new ATOM 0 HE1 PHE A 49 26.802 37.962 24.245 1.00 0.00 H new ATOM 0 HE2 PHE A 49 24.749 35.796 27.344 1.00 0.00 H new ATOM 0 HZ PHE A 49 24.718 36.962 25.149 1.00 0.00 H new ATOM 867 N LYS A 50 32.420 35.397 28.446 1.00 0.00 N ATOM 868 CA LYS A 50 33.887 35.522 28.366 1.00 0.00 C ATOM 869 C LYS A 50 34.531 34.325 27.664 1.00 0.00 C ATOM 870 O LYS A 50 35.436 34.535 26.860 1.00 0.00 O ATOM 871 CB LYS A 50 34.526 35.918 29.716 1.00 0.00 C ATOM 872 CG LYS A 50 35.091 34.770 30.574 1.00 0.00 C ATOM 873 CD LYS A 50 35.609 35.267 31.936 1.00 0.00 C ATOM 874 CE LYS A 50 36.871 36.146 31.838 1.00 0.00 C ATOM 875 NZ LYS A 50 37.017 37.009 33.033 1.00 0.00 N1+ ATOM 0 H LYS A 50 32.054 35.254 29.387 1.00 0.00 H new ATOM 0 HA LYS A 50 34.109 36.368 27.716 1.00 0.00 H new ATOM 0 HB2 LYS A 50 35.333 36.624 29.517 1.00 0.00 H new ATOM 0 HB3 LYS A 50 33.777 36.447 30.305 1.00 0.00 H new ATOM 0 HG2 LYS A 50 34.315 34.021 30.733 1.00 0.00 H new ATOM 0 HG3 LYS A 50 35.902 34.280 30.035 1.00 0.00 H new ATOM 0 HD2 LYS A 50 34.820 35.834 32.429 1.00 0.00 H new ATOM 0 HD3 LYS A 50 35.825 34.406 32.568 1.00 0.00 H new ATOM 0 HE2 LYS A 50 37.752 35.512 31.734 1.00 0.00 H new ATOM 0 HE3 LYS A 50 36.817 36.766 30.943 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 37.875 37.589 32.939 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 36.187 37.629 33.117 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 37.092 36.415 33.883 1.00 0.00 H new ATOM 889 N ASN A 51 34.021 33.104 27.846 1.00 0.00 N ATOM 890 CA ASN A 51 34.528 31.923 27.141 1.00 0.00 C ATOM 891 C ASN A 51 34.173 31.941 25.637 1.00 0.00 C ATOM 892 O ASN A 51 35.004 31.548 24.820 1.00 0.00 O ATOM 893 CB ASN A 51 34.075 30.645 27.868 1.00 0.00 C ATOM 894 CG ASN A 51 35.000 29.462 27.614 1.00 0.00 C ATOM 895 OD1 ASN A 51 34.813 28.663 26.706 1.00 0.00 O ATOM 896 ND2 ASN A 51 36.034 29.304 28.407 1.00 0.00 N ATOM 0 H ASN A 51 33.249 32.906 28.483 1.00 0.00 H new ATOM 0 HA ASN A 51 35.618 31.940 27.166 1.00 0.00 H new ATOM 0 HB2 ASN A 51 34.027 30.840 28.939 1.00 0.00 H new ATOM 0 HB3 ASN A 51 33.066 30.387 27.546 1.00 0.00 H new ATOM 0 HD21 ASN A 51 36.672 28.521 28.263 1.00 0.00 H new ATOM 0 HD22 ASN A 51 36.199 29.964 29.167 1.00 0.00 H new ATOM 903 N ARG A 52 33.017 32.508 25.241 1.00 0.00 N ATOM 904 CA ARG A 52 32.630 32.763 23.832 1.00 0.00 C ATOM 905 C ARG A 52 33.617 33.668 23.094 1.00 0.00 C ATOM 906 O ARG A 52 33.803 33.499 21.889 1.00 0.00 O ATOM 907 CB ARG A 52 31.236 33.418 23.749 1.00 0.00 C ATOM 908 CG ARG A 52 30.065 32.517 23.337 1.00 0.00 C ATOM 909 CD ARG A 52 30.235 31.779 21.999 1.00 0.00 C ATOM 910 NE ARG A 52 30.642 30.367 22.158 1.00 0.00 N ATOM 911 CZ ARG A 52 30.892 29.523 21.169 1.00 0.00 C ATOM 912 NH1 ARG A 52 30.928 29.877 19.918 1.00 0.00 N ATOM 913 NH2 ARG A 52 31.130 28.270 21.400 1.00 0.00 N1+ ATOM 0 H ARG A 52 32.305 32.811 25.906 1.00 0.00 H new ATOM 0 HA ARG A 52 32.627 31.784 23.353 1.00 0.00 H new ATOM 0 HB2 ARG A 52 31.006 33.848 24.724 1.00 0.00 H new ATOM 0 HB3 ARG A 52 31.292 34.245 23.041 1.00 0.00 H new ATOM 0 HG2 ARG A 52 29.905 31.778 24.122 1.00 0.00 H new ATOM 0 HG3 ARG A 52 29.162 33.126 23.284 1.00 0.00 H new ATOM 0 HD2 ARG A 52 29.295 31.819 21.448 1.00 0.00 H new ATOM 0 HD3 ARG A 52 30.980 32.299 21.397 1.00 0.00 H new ATOM 0 HE ARG A 52 30.738 30.013 23.110 1.00 0.00 H new ATOM 0 HH11 ARG A 52 30.758 30.849 19.658 1.00 0.00 H new ATOM 0 HH12 ARG A 52 31.126 29.183 19.197 1.00 0.00 H new ATOM 0 HH21 ARG A 52 31.127 27.918 22.357 1.00 0.00 H new ATOM 0 HH22 ARG A 52 31.320 27.636 20.624 1.00 0.00 H new