USER MOD reduce.3.24.130724 H: found=0, std=0, add=368, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 369 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 9 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 12 GLN : amide:sc= 0.695 X(o=0.7,f=0.9) USER MOD Single : A 10 SER OG : rot 180:sc= 0.0197 USER MOD Single : A 11 GLN : amide:sc=-0.00761 X(o=-0.0076,f=-0.0076) USER MOD Single : A 14 GLN : amide:sc= 1.14 K(o=1.1,f=-0.0092) USER MOD Single : A 19 THR OG1 : rot 76:sc= 1.13 USER MOD Single : A 21 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 ASN : amide:sc= 0.532 K(o=0.53,f=-4.7!) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 MET CE :methyl -175:sc= 0 (180deg=-0.0248) USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot -170:sc= 0.0501 USER MOD Single : A 38 THR OG1 : rot -77:sc= 1.27 USER MOD Single : A 39 ASN : amide:sc= -0.0091 K(o=-0.0091,f=-0.96) 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 K(o=0,f=-1) USER MOD ----------------------------------------------------------------- ATOM 178 N THR A 9 22.708 23.450 30.514 1.00 0.00 N ATOM 179 CA THR A 9 21.920 22.621 29.583 1.00 0.00 C ATOM 180 C THR A 9 21.817 23.276 28.199 1.00 0.00 C ATOM 181 O THR A 9 22.037 24.484 28.049 1.00 0.00 O ATOM 182 CB THR A 9 20.502 22.380 30.130 1.00 0.00 C ATOM 183 OG1 THR A 9 19.806 23.606 30.223 1.00 0.00 O ATOM 184 CG2 THR A 9 20.494 21.718 31.505 1.00 0.00 C ATOM 0 HA THR A 9 22.440 21.668 29.486 1.00 0.00 H new ATOM 0 HB THR A 9 20.016 21.702 29.428 1.00 0.00 H new ATOM 0 HG1 THR A 9 18.904 23.445 30.571 1.00 0.00 H new ATOM 0 HG21 THR A 9 19.465 21.576 31.834 1.00 0.00 H new ATOM 0 HG22 THR A 9 20.993 20.751 31.446 1.00 0.00 H new ATOM 0 HG23 THR A 9 21.018 22.354 32.218 1.00 0.00 H new ATOM 192 N SER A 10 21.418 22.509 27.179 1.00 0.00 N ATOM 193 CA SER A 10 21.137 23.028 25.829 1.00 0.00 C ATOM 194 C SER A 10 20.081 24.146 25.855 1.00 0.00 C ATOM 195 O SER A 10 20.226 25.162 25.174 1.00 0.00 O ATOM 196 CB SER A 10 20.649 21.895 24.911 1.00 0.00 C ATOM 197 OG SER A 10 21.376 20.694 25.113 1.00 0.00 O ATOM 0 H SER A 10 21.279 21.502 27.264 1.00 0.00 H new ATOM 0 HA SER A 10 22.068 23.443 25.444 1.00 0.00 H new ATOM 0 HB2 SER A 10 19.590 21.712 25.093 1.00 0.00 H new ATOM 0 HB3 SER A 10 20.745 22.205 23.871 1.00 0.00 H new ATOM 0 HG SER A 10 21.034 19.999 24.512 1.00 0.00 H new ATOM 203 N GLN A 11 19.056 24.007 26.706 1.00 0.00 N ATOM 204 CA GLN A 11 18.016 25.016 26.931 1.00 0.00 C ATOM 205 C GLN A 11 18.579 26.367 27.404 1.00 0.00 C ATOM 206 O GLN A 11 18.053 27.414 27.021 1.00 0.00 O ATOM 207 CB GLN A 11 17.016 24.459 27.965 1.00 0.00 C ATOM 208 CG GLN A 11 15.779 25.342 28.198 1.00 0.00 C ATOM 209 CD GLN A 11 14.876 25.384 26.974 1.00 0.00 C ATOM 210 OE1 GLN A 11 14.016 24.531 26.787 1.00 0.00 O ATOM 211 NE2 GLN A 11 15.058 26.330 26.084 1.00 0.00 N ATOM 0 H GLN A 11 18.925 23.168 27.271 1.00 0.00 H new ATOM 0 HA GLN A 11 17.523 25.213 25.979 1.00 0.00 H new ATOM 0 HB2 GLN A 11 16.686 23.473 27.638 1.00 0.00 H new ATOM 0 HB3 GLN A 11 17.533 24.323 28.915 1.00 0.00 H new ATOM 0 HG2 GLN A 11 15.217 24.962 29.051 1.00 0.00 H new ATOM 0 HG3 GLN A 11 16.097 26.354 28.450 1.00 0.00 H new ATOM 0 HE21 GLN A 11 15.773 27.042 26.235 1.00 0.00 H new ATOM 0 HE22 GLN A 11 14.485 26.354 25.240 1.00 0.00 H new ATOM 220 N GLN A 12 19.640 26.362 28.218 1.00 0.00 N ATOM 221 CA GLN A 12 20.301 27.581 28.699 1.00 0.00 C ATOM 222 C GLN A 12 21.181 28.207 27.602 1.00 0.00 C ATOM 223 O GLN A 12 21.105 29.415 27.364 1.00 0.00 O ATOM 224 CB GLN A 12 21.095 27.270 29.982 1.00 0.00 C ATOM 225 CG GLN A 12 20.167 26.894 31.153 1.00 0.00 C ATOM 226 CD GLN A 12 20.928 26.420 32.390 1.00 0.00 C ATOM 227 OE1 GLN A 12 21.565 25.379 32.402 1.00 0.00 O ATOM 228 NE2 GLN A 12 20.915 27.159 33.475 1.00 0.00 N ATOM 0 H GLN A 12 20.068 25.504 28.565 1.00 0.00 H new ATOM 0 HA GLN A 12 19.544 28.325 28.946 1.00 0.00 H new ATOM 0 HB2 GLN A 12 21.788 26.451 29.791 1.00 0.00 H new ATOM 0 HB3 GLN A 12 21.695 28.138 30.258 1.00 0.00 H new ATOM 0 HG2 GLN A 12 19.557 27.758 31.417 1.00 0.00 H new ATOM 0 HG3 GLN A 12 19.484 26.108 30.830 1.00 0.00 H new ATOM 0 HE21 GLN A 12 20.390 28.033 33.490 1.00 0.00 H new ATOM 0 HE22 GLN A 12 21.430 26.859 34.303 1.00 0.00 H new ATOM 237 N LEU A 13 21.951 27.391 26.868 1.00 0.00 N ATOM 238 CA LEU A 13 22.774 27.855 25.740 1.00 0.00 C ATOM 239 C LEU A 13 21.939 28.483 24.611 1.00 0.00 C ATOM 240 O LEU A 13 22.389 29.445 23.989 1.00 0.00 O ATOM 241 CB LEU A 13 23.649 26.702 25.207 1.00 0.00 C ATOM 242 CG LEU A 13 25.071 26.684 25.799 1.00 0.00 C ATOM 243 CD1 LEU A 13 25.087 26.437 27.307 1.00 0.00 C ATOM 244 CD2 LEU A 13 25.894 25.586 25.130 1.00 0.00 C ATOM 0 H LEU A 13 22.021 26.388 27.040 1.00 0.00 H new ATOM 0 HA LEU A 13 23.421 28.647 26.118 1.00 0.00 H new ATOM 0 HB2 LEU A 13 23.160 25.753 25.428 1.00 0.00 H new ATOM 0 HB3 LEU A 13 23.717 26.780 24.122 1.00 0.00 H new ATOM 0 HG LEU A 13 25.495 27.671 25.613 1.00 0.00 H new ATOM 0 HD11 LEU A 13 26.117 26.436 27.665 1.00 0.00 H new ATOM 0 HD12 LEU A 13 24.529 27.226 27.811 1.00 0.00 H new ATOM 0 HD13 LEU A 13 24.627 25.473 27.523 1.00 0.00 H new ATOM 0 HD21 LEU A 13 26.899 25.577 25.552 1.00 0.00 H new ATOM 0 HD22 LEU A 13 25.419 24.620 25.302 1.00 0.00 H new ATOM 0 HD23 LEU A 13 25.952 25.776 24.058 1.00 0.00 H new ATOM 256 N GLN A 14 20.714 28.004 24.380 1.00 0.00 N ATOM 257 CA GLN A 14 19.824 28.489 23.318 1.00 0.00 C ATOM 258 C GLN A 14 19.385 29.963 23.448 1.00 0.00 C ATOM 259 O GLN A 14 19.062 30.570 22.426 1.00 0.00 O ATOM 260 CB GLN A 14 18.608 27.552 23.233 1.00 0.00 C ATOM 261 CG GLN A 14 18.911 26.275 22.428 1.00 0.00 C ATOM 262 CD GLN A 14 18.606 26.464 20.946 1.00 0.00 C ATOM 263 OE1 GLN A 14 17.490 26.239 20.490 1.00 0.00 O ATOM 264 NE2 GLN A 14 19.523 26.945 20.138 1.00 0.00 N ATOM 0 H GLN A 14 20.304 27.254 24.936 1.00 0.00 H new ATOM 0 HA GLN A 14 20.401 28.470 22.393 1.00 0.00 H new ATOM 0 HB2 GLN A 14 18.292 27.278 24.240 1.00 0.00 H new ATOM 0 HB3 GLN A 14 17.775 28.082 22.770 1.00 0.00 H new ATOM 0 HG2 GLN A 14 19.959 26.005 22.553 1.00 0.00 H new ATOM 0 HG3 GLN A 14 18.319 25.448 22.820 1.00 0.00 H new ATOM 0 HE21 GLN A 14 20.460 27.142 20.490 1.00 0.00 H new ATOM 0 HE22 GLN A 14 19.298 27.122 19.159 1.00 0.00 H new ATOM 273 N GLU A 15 19.409 30.573 24.639 1.00 0.00 N ATOM 274 CA GLU A 15 19.203 32.029 24.805 1.00 0.00 C ATOM 275 C GLU A 15 20.525 32.815 24.768 1.00 0.00 C ATOM 276 O GLU A 15 20.574 33.941 24.262 1.00 0.00 O ATOM 277 CB GLU A 15 18.464 32.327 26.122 1.00 0.00 C ATOM 278 CG GLU A 15 17.037 31.769 26.187 1.00 0.00 C ATOM 279 CD GLU A 15 16.128 32.349 25.097 1.00 0.00 C ATOM 280 OE1 GLU A 15 15.749 33.542 25.166 1.00 0.00 O ATOM 281 OE2 GLU A 15 15.773 31.618 24.145 1.00 0.00 O ATOM 0 H GLU A 15 19.571 30.079 25.516 1.00 0.00 H new ATOM 0 HA GLU A 15 18.595 32.357 23.962 1.00 0.00 H new ATOM 0 HB2 GLU A 15 19.041 31.914 26.950 1.00 0.00 H new ATOM 0 HB3 GLU A 15 18.426 33.407 26.267 1.00 0.00 H new ATOM 0 HG2 GLU A 15 17.070 30.684 26.088 1.00 0.00 H new ATOM 0 HG3 GLU A 15 16.610 31.987 27.166 1.00 0.00 H new ATOM 288 N LEU A 16 21.611 32.210 25.263 1.00 0.00 N ATOM 289 CA LEU A 16 22.951 32.801 25.277 1.00 0.00 C ATOM 290 C LEU A 16 23.486 32.995 23.847 1.00 0.00 C ATOM 291 O LEU A 16 23.870 34.105 23.476 1.00 0.00 O ATOM 292 CB LEU A 16 23.876 31.906 26.130 1.00 0.00 C ATOM 293 CG LEU A 16 23.564 31.928 27.640 1.00 0.00 C ATOM 294 CD1 LEU A 16 24.213 30.748 28.361 1.00 0.00 C ATOM 295 CD2 LEU A 16 24.087 33.207 28.295 1.00 0.00 C ATOM 0 H LEU A 16 21.580 31.277 25.673 1.00 0.00 H new ATOM 0 HA LEU A 16 22.914 33.794 25.725 1.00 0.00 H new ATOM 0 HB2 LEU A 16 23.802 30.880 25.770 1.00 0.00 H new ATOM 0 HB3 LEU A 16 24.908 32.222 25.979 1.00 0.00 H new ATOM 0 HG LEU A 16 22.479 31.872 27.728 1.00 0.00 H new ATOM 0 HD11 LEU A 16 23.973 30.794 29.423 1.00 0.00 H new ATOM 0 HD12 LEU A 16 23.835 29.814 27.944 1.00 0.00 H new ATOM 0 HD13 LEU A 16 25.294 30.792 28.231 1.00 0.00 H new ATOM 0 HD21 LEU A 16 23.852 33.193 29.359 1.00 0.00 H new ATOM 0 HD22 LEU A 16 25.167 33.268 28.163 1.00 0.00 H new ATOM 0 HD23 LEU A 16 23.615 34.073 27.830 1.00 0.00 H new ATOM 307 N GLU A 17 23.422 31.961 23.003 1.00 0.00 N ATOM 308 CA GLU A 17 23.886 32.041 21.611 1.00 0.00 C ATOM 309 C GLU A 17 22.974 32.905 20.724 1.00 0.00 C ATOM 310 O GLU A 17 23.465 33.647 19.875 1.00 0.00 O ATOM 311 CB GLU A 17 24.110 30.630 21.039 1.00 0.00 C ATOM 312 CG GLU A 17 22.826 29.872 20.664 1.00 0.00 C ATOM 313 CD GLU A 17 23.103 28.407 20.303 1.00 0.00 C ATOM 314 OE1 GLU A 17 24.201 28.088 19.784 1.00 0.00 O ATOM 315 OE2 GLU A 17 22.203 27.551 20.478 1.00 0.00 O ATOM 0 H GLU A 17 23.049 31.048 23.262 1.00 0.00 H new ATOM 0 HA GLU A 17 24.846 32.556 21.612 1.00 0.00 H new ATOM 0 HB2 GLU A 17 24.740 30.709 20.153 1.00 0.00 H new ATOM 0 HB3 GLU A 17 24.662 30.040 21.771 1.00 0.00 H new ATOM 0 HG2 GLU A 17 22.125 29.913 21.498 1.00 0.00 H new ATOM 0 HG3 GLU A 17 22.346 30.368 19.820 1.00 0.00 H new ATOM 322 N ALA A 18 21.659 32.900 20.974 1.00 0.00 N ATOM 323 CA ALA A 18 20.709 33.785 20.295 1.00 0.00 C ATOM 324 C ALA A 18 20.957 35.265 20.621 1.00 0.00 C ATOM 325 O ALA A 18 20.785 36.127 19.756 1.00 0.00 O ATOM 326 CB ALA A 18 19.295 33.382 20.704 1.00 0.00 C ATOM 0 H ALA A 18 21.224 32.279 21.656 1.00 0.00 H new ATOM 0 HA ALA A 18 20.842 33.676 19.219 1.00 0.00 H new ATOM 0 HB1 ALA A 18 18.574 34.031 20.207 1.00 0.00 H new ATOM 0 HB2 ALA A 18 19.113 32.347 20.413 1.00 0.00 H new ATOM 0 HB3 ALA A 18 19.187 33.479 21.784 1.00 0.00 H new ATOM 332 N THR A 19 21.410 35.560 21.844 1.00 0.00 N ATOM 333 CA THR A 19 21.877 36.898 22.226 1.00 0.00 C ATOM 334 C THR A 19 23.215 37.223 21.557 1.00 0.00 C ATOM 335 O THR A 19 23.387 38.317 21.025 1.00 0.00 O ATOM 336 CB THR A 19 21.972 37.042 23.750 1.00 0.00 C ATOM 337 OG1 THR A 19 20.728 36.723 24.338 1.00 0.00 O ATOM 338 CG2 THR A 19 22.306 38.481 24.147 1.00 0.00 C ATOM 0 H THR A 19 21.463 34.876 22.599 1.00 0.00 H new ATOM 0 HA THR A 19 21.141 37.620 21.873 1.00 0.00 H new ATOM 0 HB THR A 19 22.757 36.369 24.094 1.00 0.00 H new ATOM 0 HG1 THR A 19 20.608 35.750 24.342 1.00 0.00 H new ATOM 0 HG21 THR A 19 22.367 38.554 25.233 1.00 0.00 H new ATOM 0 HG22 THR A 19 23.263 38.766 23.710 1.00 0.00 H new ATOM 0 HG23 THR A 19 21.526 39.149 23.782 1.00 0.00 H new ATOM 346 N PHE A 20 24.143 36.265 21.484 1.00 0.00 N ATOM 347 CA PHE A 20 25.443 36.444 20.824 1.00 0.00 C ATOM 348 C PHE A 20 25.330 36.654 19.295 1.00 0.00 C ATOM 349 O PHE A 20 26.168 37.333 18.701 1.00 0.00 O ATOM 350 CB PHE A 20 26.333 35.250 21.206 1.00 0.00 C ATOM 351 CG PHE A 20 27.826 35.457 21.031 1.00 0.00 C ATOM 352 CD1 PHE A 20 28.470 36.537 21.663 1.00 0.00 C ATOM 353 CD2 PHE A 20 28.587 34.527 20.299 1.00 0.00 C ATOM 354 CE1 PHE A 20 29.862 36.699 21.557 1.00 0.00 C ATOM 355 CE2 PHE A 20 29.979 34.685 20.197 1.00 0.00 C ATOM 356 CZ PHE A 20 30.619 35.769 20.824 1.00 0.00 C ATOM 0 H PHE A 20 24.014 35.336 21.884 1.00 0.00 H new ATOM 0 HA PHE A 20 25.902 37.368 21.176 1.00 0.00 H new ATOM 0 HB2 PHE A 20 26.140 34.996 22.248 1.00 0.00 H new ATOM 0 HB3 PHE A 20 26.032 34.390 20.607 1.00 0.00 H new ATOM 0 HD1 PHE A 20 27.890 37.247 22.234 1.00 0.00 H new ATOM 0 HD2 PHE A 20 28.101 33.692 19.816 1.00 0.00 H new ATOM 0 HE1 PHE A 20 30.348 37.535 22.037 1.00 0.00 H new ATOM 0 HE2 PHE A 20 30.561 33.970 19.634 1.00 0.00 H new ATOM 0 HZ PHE A 20 31.689 35.887 20.742 1.00 0.00 H new ATOM 366 N GLN A 21 24.247 36.179 18.662 1.00 0.00 N ATOM 367 CA GLN A 21 23.855 36.532 17.285 1.00 0.00 C ATOM 368 C GLN A 21 23.302 37.975 17.124 1.00 0.00 C ATOM 369 O GLN A 21 22.933 38.343 16.004 1.00 0.00 O ATOM 370 CB GLN A 21 22.839 35.508 16.724 1.00 0.00 C ATOM 371 CG GLN A 21 23.402 34.128 16.340 1.00 0.00 C ATOM 372 CD GLN A 21 22.550 33.478 15.241 1.00 0.00 C ATOM 373 OE1 GLN A 21 21.470 32.943 15.465 1.00 0.00 O ATOM 374 NE2 GLN A 21 22.970 33.534 13.997 1.00 0.00 N ATOM 0 H GLN A 21 23.602 35.523 19.102 1.00 0.00 H new ATOM 0 HA GLN A 21 24.778 36.498 16.707 1.00 0.00 H new ATOM 0 HB2 GLN A 21 22.054 35.363 17.467 1.00 0.00 H new ATOM 0 HB3 GLN A 21 22.367 35.942 15.843 1.00 0.00 H new ATOM 0 HG2 GLN A 21 24.430 34.233 15.995 1.00 0.00 H new ATOM 0 HG3 GLN A 21 23.425 33.483 17.218 1.00 0.00 H new ATOM 0 HE21 GLN A 21 23.865 33.973 13.780 1.00 0.00 H new ATOM 0 HE22 GLN A 21 22.401 33.138 13.248 1.00 0.00 H new ATOM 383 N ARG A 22 23.201 38.797 18.187 1.00 0.00 N ATOM 384 CA ARG A 22 22.706 40.198 18.122 1.00 0.00 C ATOM 385 C ARG A 22 23.489 41.243 18.938 1.00 0.00 C ATOM 386 O ARG A 22 23.354 42.428 18.635 1.00 0.00 O ATOM 387 CB ARG A 22 21.201 40.249 18.462 1.00 0.00 C ATOM 388 CG ARG A 22 20.867 39.889 19.922 1.00 0.00 C ATOM 389 CD ARG A 22 19.407 40.167 20.292 1.00 0.00 C ATOM 390 NE ARG A 22 18.486 39.348 19.488 1.00 0.00 N ATOM 391 CZ ARG A 22 17.780 38.299 19.857 1.00 0.00 C ATOM 392 NH1 ARG A 22 17.726 37.838 21.071 1.00 0.00 N ATOM 393 NH2 ARG A 22 17.073 37.675 18.969 1.00 0.00 N1+ ATOM 0 H ARG A 22 23.463 38.509 19.130 1.00 0.00 H new ATOM 0 HA ARG A 22 22.880 40.498 17.089 1.00 0.00 H new ATOM 0 HB2 ARG A 22 20.827 41.251 18.253 1.00 0.00 H new ATOM 0 HB3 ARG A 22 20.668 39.566 17.801 1.00 0.00 H new ATOM 0 HG2 ARG A 22 21.083 38.833 20.088 1.00 0.00 H new ATOM 0 HG3 ARG A 22 21.518 40.456 20.587 1.00 0.00 H new ATOM 0 HD2 ARG A 22 19.252 39.959 21.351 1.00 0.00 H new ATOM 0 HD3 ARG A 22 19.186 41.223 20.139 1.00 0.00 H new ATOM 0 HE ARG A 22 18.380 39.631 18.514 1.00 0.00 H new ATOM 0 HH11 ARG A 22 18.254 38.295 21.814 1.00 0.00 H new ATOM 0 HH12 ARG A 22 17.156 37.019 21.281 1.00 0.00 H new ATOM 0 HH21 ARG A 22 17.069 37.998 18.001 1.00 0.00 H new ATOM 0 HH22 ARG A 22 16.520 36.861 19.237 1.00 0.00 H new ATOM 407 N ASN A 23 24.265 40.830 19.948 1.00 0.00 N ATOM 408 CA ASN A 23 25.108 41.678 20.804 1.00 0.00 C ATOM 409 C ASN A 23 26.253 40.844 21.422 1.00 0.00 C ATOM 410 O ASN A 23 25.997 39.830 22.072 1.00 0.00 O ATOM 411 CB ASN A 23 24.215 42.286 21.906 1.00 0.00 C ATOM 412 CG ASN A 23 24.917 43.255 22.849 1.00 0.00 C ATOM 413 OD1 ASN A 23 26.107 43.533 22.766 1.00 0.00 O ATOM 414 ND2 ASN A 23 24.185 43.811 23.783 1.00 0.00 N ATOM 0 H ASN A 23 24.326 39.845 20.204 1.00 0.00 H new ATOM 0 HA ASN A 23 25.562 42.476 20.216 1.00 0.00 H new ATOM 0 HB2 ASN A 23 23.382 42.805 21.431 1.00 0.00 H new ATOM 0 HB3 ASN A 23 23.790 41.474 22.496 1.00 0.00 H new ATOM 0 HD21 ASN A 23 24.607 44.471 24.436 1.00 0.00 H new ATOM 0 HD22 ASN A 23 23.193 43.583 23.857 1.00 0.00 H new ATOM 421 N ARG A 24 27.513 41.270 21.259 1.00 0.00 N ATOM 422 CA ARG A 24 28.707 40.594 21.816 1.00 0.00 C ATOM 423 C ARG A 24 29.098 41.080 23.220 1.00 0.00 C ATOM 424 O ARG A 24 29.859 40.394 23.906 1.00 0.00 O ATOM 425 CB ARG A 24 29.887 40.734 20.834 1.00 0.00 C ATOM 426 CG ARG A 24 29.611 40.068 19.473 1.00 0.00 C ATOM 427 CD ARG A 24 30.778 40.235 18.487 1.00 0.00 C ATOM 428 NE ARG A 24 31.970 39.447 18.860 1.00 0.00 N ATOM 429 CZ ARG A 24 32.204 38.173 18.598 1.00 0.00 C ATOM 430 NH1 ARG A 24 31.409 37.428 17.891 1.00 0.00 N1+ ATOM 431 NH2 ARG A 24 33.266 37.576 19.044 1.00 0.00 N ATOM 0 H ARG A 24 27.742 42.110 20.727 1.00 0.00 H new ATOM 0 HA ARG A 24 28.447 39.542 21.937 1.00 0.00 H new ATOM 0 HB2 ARG A 24 30.102 41.791 20.679 1.00 0.00 H new ATOM 0 HB3 ARG A 24 30.778 40.289 21.277 1.00 0.00 H new ATOM 0 HG2 ARG A 24 29.417 39.006 19.625 1.00 0.00 H new ATOM 0 HG3 ARG A 24 28.708 40.498 19.038 1.00 0.00 H new ATOM 0 HD2 ARG A 24 30.450 39.937 17.491 1.00 0.00 H new ATOM 0 HD3 ARG A 24 31.050 41.289 18.431 1.00 0.00 H new ATOM 0 HE ARG A 24 32.695 39.942 19.379 1.00 0.00 H new ATOM 0 HH11 ARG A 24 30.551 37.821 17.505 1.00 0.00 H new ATOM 0 HH12 ARG A 24 31.643 36.450 17.722 1.00 0.00 H new ATOM 0 HH21 ARG A 24 33.941 38.091 19.609 1.00 0.00 H new ATOM 0 HH22 ARG A 24 33.426 36.592 18.829 1.00 0.00 H new ATOM 445 N TYR A 25 28.577 42.226 23.663 1.00 0.00 N ATOM 446 CA TYR A 25 28.980 42.906 24.903 1.00 0.00 C ATOM 447 C TYR A 25 27.778 43.359 25.765 1.00 0.00 C ATOM 448 O TYR A 25 27.604 44.562 25.999 1.00 0.00 O ATOM 449 CB TYR A 25 29.927 44.068 24.557 1.00 0.00 C ATOM 450 CG TYR A 25 31.204 43.644 23.858 1.00 0.00 C ATOM 451 CD1 TYR A 25 32.230 43.022 24.595 1.00 0.00 C ATOM 452 CD2 TYR A 25 31.368 43.875 22.479 1.00 0.00 C ATOM 453 CE1 TYR A 25 33.424 42.640 23.955 1.00 0.00 C ATOM 454 CE2 TYR A 25 32.564 43.500 21.838 1.00 0.00 C ATOM 455 CZ TYR A 25 33.597 42.886 22.577 1.00 0.00 C ATOM 456 OH TYR A 25 34.772 42.589 21.963 1.00 0.00 O ATOM 0 H TYR A 25 27.843 42.723 23.158 1.00 0.00 H new ATOM 0 HA TYR A 25 29.513 42.189 25.528 1.00 0.00 H new ATOM 0 HB2 TYR A 25 29.397 44.777 23.921 1.00 0.00 H new ATOM 0 HB3 TYR A 25 30.187 44.595 25.475 1.00 0.00 H new ATOM 0 HD1 TYR A 25 32.101 42.838 25.651 1.00 0.00 H new ATOM 0 HD2 TYR A 25 30.575 44.340 21.912 1.00 0.00 H new ATOM 0 HE1 TYR A 25 34.208 42.158 24.520 1.00 0.00 H new ATOM 0 HE2 TYR A 25 32.691 43.682 20.781 1.00 0.00 H new ATOM 0 HH TYR A 25 34.713 42.823 21.013 1.00 0.00 H new ATOM 466 N PRO A 26 26.921 42.438 26.251 1.00 0.00 N ATOM 467 CA PRO A 26 25.795 42.776 27.126 1.00 0.00 C ATOM 468 C PRO A 26 26.249 43.421 28.450 1.00 0.00 C ATOM 469 O PRO A 26 27.253 43.026 29.056 1.00 0.00 O ATOM 470 CB PRO A 26 25.043 41.457 27.340 1.00 0.00 C ATOM 471 CG PRO A 26 26.134 40.399 27.182 1.00 0.00 C ATOM 472 CD PRO A 26 27.008 40.993 26.082 1.00 0.00 C ATOM 0 HA PRO A 26 25.152 43.531 26.675 1.00 0.00 H new ATOM 0 HB2 PRO A 26 24.580 41.413 28.326 1.00 0.00 H new ATOM 0 HB3 PRO A 26 24.246 41.325 26.608 1.00 0.00 H new ATOM 0 HG2 PRO A 26 26.691 40.248 28.107 1.00 0.00 H new ATOM 0 HG3 PRO A 26 25.723 39.431 26.896 1.00 0.00 H new ATOM 0 HD2 PRO A 26 28.038 40.649 26.171 1.00 0.00 H new ATOM 0 HD3 PRO A 26 26.656 40.692 25.096 1.00 0.00 H new ATOM 480 N ASP A 27 25.496 44.416 28.913 1.00 0.00 N ATOM 481 CA ASP A 27 25.779 45.205 30.119 1.00 0.00 C ATOM 482 C ASP A 27 25.076 44.612 31.354 1.00 0.00 C ATOM 483 O ASP A 27 24.221 43.740 31.222 1.00 0.00 O ATOM 484 CB ASP A 27 25.366 46.660 29.862 1.00 0.00 C ATOM 485 CG ASP A 27 26.107 47.246 28.658 1.00 0.00 C ATOM 486 OD1 ASP A 27 27.254 47.727 28.824 1.00 0.00 O ATOM 487 OD2 ASP A 27 25.555 47.236 27.535 1.00 0.00 O ATOM 0 H ASP A 27 24.639 44.709 28.444 1.00 0.00 H new ATOM 0 HA ASP A 27 26.847 45.175 30.336 1.00 0.00 H new ATOM 0 HB2 ASP A 27 24.291 46.710 29.689 1.00 0.00 H new ATOM 0 HB3 ASP A 27 25.574 47.261 30.747 1.00 0.00 H new ATOM 492 N MET A 28 25.403 45.062 32.569 1.00 0.00 N ATOM 493 CA MET A 28 24.884 44.486 33.828 1.00 0.00 C ATOM 494 C MET A 28 23.353 44.370 33.954 1.00 0.00 C ATOM 495 O MET A 28 22.868 43.482 34.656 1.00 0.00 O ATOM 496 CB MET A 28 25.444 45.293 35.004 1.00 0.00 C ATOM 497 CG MET A 28 25.030 46.771 35.004 1.00 0.00 C ATOM 498 SD MET A 28 26.180 47.840 35.898 1.00 0.00 S ATOM 499 CE MET A 28 26.069 47.130 37.559 1.00 0.00 C ATOM 0 H MET A 28 26.041 45.844 32.715 1.00 0.00 H new ATOM 0 HA MET A 28 25.225 43.451 33.831 1.00 0.00 H new ATOM 0 HB2 MET A 28 25.113 44.834 35.936 1.00 0.00 H new ATOM 0 HB3 MET A 28 26.532 45.232 34.987 1.00 0.00 H new ATOM 0 HG2 MET A 28 24.950 47.118 33.974 1.00 0.00 H new ATOM 0 HG3 MET A 28 24.039 46.863 35.449 1.00 0.00 H new ATOM 0 HE1 MET A 28 26.654 47.734 38.253 1.00 0.00 H new ATOM 0 HE2 MET A 28 25.027 47.115 37.880 1.00 0.00 H new ATOM 0 HE3 MET A 28 26.459 46.112 37.546 1.00 0.00 H new ATOM 509 N SER A 29 22.593 45.225 33.265 1.00 0.00 N ATOM 510 CA SER A 29 21.125 45.162 33.194 1.00 0.00 C ATOM 511 C SER A 29 20.625 44.202 32.097 1.00 0.00 C ATOM 512 O SER A 29 19.615 43.523 32.260 1.00 0.00 O ATOM 513 CB SER A 29 20.609 46.583 32.968 1.00 0.00 C ATOM 514 OG SER A 29 19.207 46.648 33.085 1.00 0.00 O ATOM 0 H SER A 29 22.986 45.998 32.728 1.00 0.00 H new ATOM 0 HA SER A 29 20.738 44.759 34.130 1.00 0.00 H new ATOM 0 HB2 SER A 29 21.067 47.257 33.692 1.00 0.00 H new ATOM 0 HB3 SER A 29 20.909 46.927 31.978 1.00 0.00 H new ATOM 0 HG SER A 29 18.909 47.570 32.937 1.00 0.00 H new ATOM 520 N THR A 30 21.375 44.062 30.999 1.00 0.00 N ATOM 521 CA THR A 30 21.120 43.072 29.939 1.00 0.00 C ATOM 522 C THR A 30 21.411 41.651 30.434 1.00 0.00 C ATOM 523 O THR A 30 20.602 40.738 30.273 1.00 0.00 O ATOM 524 CB THR A 30 22.005 43.346 28.704 1.00 0.00 C ATOM 525 OG1 THR A 30 22.340 44.709 28.543 1.00 0.00 O ATOM 526 CG2 THR A 30 21.362 42.864 27.408 1.00 0.00 C ATOM 0 H THR A 30 22.193 44.643 30.816 1.00 0.00 H new ATOM 0 HA THR A 30 20.068 43.159 29.666 1.00 0.00 H new ATOM 0 HB THR A 30 22.915 42.780 28.901 1.00 0.00 H new ATOM 0 HG1 THR A 30 22.763 44.841 27.669 1.00 0.00 H new ATOM 0 HG21 THR A 30 22.025 43.081 26.570 1.00 0.00 H new ATOM 0 HG22 THR A 30 21.189 41.789 27.465 1.00 0.00 H new ATOM 0 HG23 THR A 30 20.412 43.377 27.261 1.00 0.00 H new ATOM 534 N ARG A 31 22.570 41.464 31.083 1.00 0.00 N ATOM 535 CA ARG A 31 23.062 40.172 31.587 1.00 0.00 C ATOM 536 C ARG A 31 22.176 39.599 32.693 1.00 0.00 C ATOM 537 O ARG A 31 22.040 38.381 32.776 1.00 0.00 O ATOM 538 CB ARG A 31 24.517 40.312 32.072 1.00 0.00 C ATOM 539 CG ARG A 31 25.533 40.606 30.956 1.00 0.00 C ATOM 540 CD ARG A 31 27.004 40.510 31.402 1.00 0.00 C ATOM 541 NE ARG A 31 27.293 41.223 32.663 1.00 0.00 N ATOM 542 CZ ARG A 31 27.776 42.440 32.844 1.00 0.00 C ATOM 543 NH1 ARG A 31 28.027 43.292 31.891 1.00 0.00 N ATOM 544 NH2 ARG A 31 27.999 42.810 34.065 1.00 0.00 N1+ ATOM 0 H ARG A 31 23.212 42.232 31.278 1.00 0.00 H new ATOM 0 HA ARG A 31 23.025 39.465 30.758 1.00 0.00 H new ATOM 0 HB2 ARG A 31 24.566 41.112 32.811 1.00 0.00 H new ATOM 0 HB3 ARG A 31 24.808 39.392 32.579 1.00 0.00 H new ATOM 0 HG2 ARG A 31 25.367 39.908 30.136 1.00 0.00 H new ATOM 0 HG3 ARG A 31 25.348 41.607 30.565 1.00 0.00 H new ATOM 0 HD2 ARG A 31 27.270 39.460 31.520 1.00 0.00 H new ATOM 0 HD3 ARG A 31 27.640 40.913 30.614 1.00 0.00 H new ATOM 0 HE ARG A 31 27.091 40.702 33.516 1.00 0.00 H new ATOM 0 HH11 ARG A 31 27.850 43.037 30.919 1.00 0.00 H new ATOM 0 HH12 ARG A 31 28.400 44.214 32.117 1.00 0.00 H new ATOM 0 HH21 ARG A 31 27.802 42.171 34.835 1.00 0.00 H new ATOM 0 HH22 ARG A 31 28.372 43.740 34.256 1.00 0.00 H new ATOM 558 N GLU A 32 21.544 40.437 33.519 1.00 0.00 N ATOM 559 CA GLU A 32 20.669 39.935 34.584 1.00 0.00 C ATOM 560 C GLU A 32 19.315 39.416 34.079 1.00 0.00 C ATOM 561 O GLU A 32 18.770 38.493 34.681 1.00 0.00 O ATOM 562 CB GLU A 32 20.504 40.952 35.721 1.00 0.00 C ATOM 563 CG GLU A 32 19.393 41.988 35.506 1.00 0.00 C ATOM 564 CD GLU A 32 19.157 42.816 36.764 1.00 0.00 C ATOM 565 OE1 GLU A 32 18.817 42.240 37.829 1.00 0.00 O ATOM 566 OE2 GLU A 32 19.292 44.058 36.689 1.00 0.00 O ATOM 0 H GLU A 32 21.619 41.453 33.473 1.00 0.00 H new ATOM 0 HA GLU A 32 21.182 39.065 34.994 1.00 0.00 H new ATOM 0 HB2 GLU A 32 20.302 40.411 36.646 1.00 0.00 H new ATOM 0 HB3 GLU A 32 21.449 41.478 35.859 1.00 0.00 H new ATOM 0 HG2 GLU A 32 19.662 42.646 34.680 1.00 0.00 H new ATOM 0 HG3 GLU A 32 18.470 41.481 35.223 1.00 0.00 H new ATOM 573 N GLU A 33 18.770 39.947 32.977 1.00 0.00 N ATOM 574 CA GLU A 33 17.534 39.403 32.395 1.00 0.00 C ATOM 575 C GLU A 33 17.794 38.052 31.734 1.00 0.00 C ATOM 576 O GLU A 33 17.060 37.100 31.980 1.00 0.00 O ATOM 577 CB GLU A 33 16.891 40.378 31.404 1.00 0.00 C ATOM 578 CG GLU A 33 16.272 41.568 32.140 1.00 0.00 C ATOM 579 CD GLU A 33 15.346 42.419 31.266 1.00 0.00 C ATOM 580 OE1 GLU A 33 15.155 42.166 30.051 1.00 0.00 O ATOM 581 OE2 GLU A 33 14.782 43.394 31.816 1.00 0.00 O ATOM 0 H GLU A 33 19.160 40.744 32.474 1.00 0.00 H new ATOM 0 HA GLU A 33 16.828 39.258 33.213 1.00 0.00 H new ATOM 0 HB2 GLU A 33 17.641 40.732 30.696 1.00 0.00 H new ATOM 0 HB3 GLU A 33 16.124 39.863 30.825 1.00 0.00 H new ATOM 0 HG2 GLU A 33 15.710 41.200 32.999 1.00 0.00 H new ATOM 0 HG3 GLU A 33 17.071 42.199 32.529 1.00 0.00 H new ATOM 588 N ILE A 34 18.914 37.912 31.018 1.00 0.00 N ATOM 589 CA ILE A 34 19.392 36.609 30.528 1.00 0.00 C ATOM 590 C ILE A 34 19.534 35.620 31.702 1.00 0.00 C ATOM 591 O ILE A 34 19.186 34.446 31.564 1.00 0.00 O ATOM 592 CB ILE A 34 20.719 36.789 29.758 1.00 0.00 C ATOM 593 CG1 ILE A 34 20.555 37.752 28.556 1.00 0.00 C ATOM 594 CG2 ILE A 34 21.260 35.436 29.258 1.00 0.00 C ATOM 595 CD1 ILE A 34 21.888 38.247 27.983 1.00 0.00 C ATOM 0 H ILE A 34 19.516 38.695 30.761 1.00 0.00 H new ATOM 0 HA ILE A 34 18.663 36.190 29.834 1.00 0.00 H new ATOM 0 HB ILE A 34 21.433 37.223 30.458 1.00 0.00 H new ATOM 0 HG12 ILE A 34 19.996 37.246 27.769 1.00 0.00 H new ATOM 0 HG13 ILE A 34 19.961 38.611 28.867 1.00 0.00 H new ATOM 0 HG21 ILE A 34 22.195 35.594 28.720 1.00 0.00 H new ATOM 0 HG22 ILE A 34 21.438 34.779 30.109 1.00 0.00 H new ATOM 0 HG23 ILE A 34 20.531 34.977 28.591 1.00 0.00 H new ATOM 0 HD11 ILE A 34 21.697 38.917 27.144 1.00 0.00 H new ATOM 0 HD12 ILE A 34 22.440 38.781 28.756 1.00 0.00 H new ATOM 0 HD13 ILE A 34 22.476 37.395 27.641 1.00 0.00 H new ATOM 607 N ALA A 35 19.957 36.091 32.882 1.00 0.00 N ATOM 608 CA ALA A 35 20.013 35.297 34.109 1.00 0.00 C ATOM 609 C ALA A 35 18.640 35.001 34.755 1.00 0.00 C ATOM 610 O ALA A 35 18.545 34.052 35.534 1.00 0.00 O ATOM 611 CB ALA A 35 20.970 35.977 35.092 1.00 0.00 C ATOM 0 H ALA A 35 20.275 37.052 33.010 1.00 0.00 H new ATOM 0 HA ALA A 35 20.387 34.310 33.835 1.00 0.00 H new ATOM 0 HB1 ALA A 35 21.021 35.395 36.012 1.00 0.00 H new ATOM 0 HB2 ALA A 35 21.963 36.041 34.648 1.00 0.00 H new ATOM 0 HB3 ALA A 35 20.608 36.980 35.317 1.00 0.00 H new ATOM 617 N VAL A 36 17.564 35.728 34.426 1.00 0.00 N ATOM 618 CA VAL A 36 16.182 35.296 34.722 1.00 0.00 C ATOM 619 C VAL A 36 15.790 34.174 33.765 1.00 0.00 C ATOM 620 O VAL A 36 15.389 33.092 34.199 1.00 0.00 O ATOM 621 CB VAL A 36 15.150 36.446 34.625 1.00 0.00 C ATOM 622 CG1 VAL A 36 13.737 35.961 34.969 1.00 0.00 C ATOM 623 CG2 VAL A 36 15.466 37.582 35.596 1.00 0.00 C ATOM 0 H VAL A 36 17.621 36.628 33.950 1.00 0.00 H new ATOM 0 HA VAL A 36 16.168 34.948 35.755 1.00 0.00 H new ATOM 0 HB VAL A 36 15.204 36.798 33.595 1.00 0.00 H new ATOM 0 HG11 VAL A 36 13.038 36.793 34.891 1.00 0.00 H new ATOM 0 HG12 VAL A 36 13.443 35.174 34.274 1.00 0.00 H new ATOM 0 HG13 VAL A 36 13.724 35.570 35.987 1.00 0.00 H new ATOM 0 HG21 VAL A 36 14.717 38.367 35.494 1.00 0.00 H new ATOM 0 HG22 VAL A 36 15.456 37.201 36.617 1.00 0.00 H new ATOM 0 HG23 VAL A 36 16.451 37.990 35.371 1.00 0.00 H new ATOM 633 N TRP A 37 15.940 34.398 32.457 1.00 0.00 N ATOM 634 CA TRP A 37 15.418 33.493 31.429 1.00 0.00 C ATOM 635 C TRP A 37 16.122 32.127 31.434 1.00 0.00 C ATOM 636 O TRP A 37 15.461 31.092 31.317 1.00 0.00 O ATOM 637 CB TRP A 37 15.484 34.184 30.061 1.00 0.00 C ATOM 638 CG TRP A 37 14.980 35.602 30.021 1.00 0.00 C ATOM 639 CD1 TRP A 37 15.606 36.620 29.390 1.00 0.00 C ATOM 640 CD2 TRP A 37 13.798 36.202 30.653 1.00 0.00 C ATOM 641 NE1 TRP A 37 14.912 37.795 29.583 1.00 0.00 N ATOM 642 CE2 TRP A 37 13.810 37.605 30.385 1.00 0.00 C ATOM 643 CE3 TRP A 37 12.720 35.722 31.433 1.00 0.00 C ATOM 644 CZ2 TRP A 37 12.840 38.483 30.888 1.00 0.00 C ATOM 645 CZ3 TRP A 37 11.739 36.596 31.942 1.00 0.00 C ATOM 646 CH2 TRP A 37 11.802 37.976 31.685 1.00 0.00 C ATOM 0 H TRP A 37 16.427 35.212 32.081 1.00 0.00 H new ATOM 0 HA TRP A 37 14.375 33.275 31.657 1.00 0.00 H new ATOM 0 HB2 TRP A 37 16.519 34.176 29.720 1.00 0.00 H new ATOM 0 HB3 TRP A 37 14.909 33.593 29.348 1.00 0.00 H new ATOM 0 HD1 TRP A 37 16.517 36.526 28.818 1.00 0.00 H new ATOM 0 HE1 TRP A 37 15.182 38.693 29.182 1.00 0.00 H new ATOM 0 HE3 TRP A 37 12.647 34.665 31.642 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 12.891 39.538 30.665 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 10.929 36.201 32.537 1.00 0.00 H new ATOM 0 HH2 TRP A 37 11.058 38.641 32.097 1.00 0.00 H new ATOM 657 N THR A 38 17.439 32.113 31.673 1.00 0.00 N ATOM 658 CA THR A 38 18.266 30.895 31.795 1.00 0.00 C ATOM 659 C THR A 38 18.360 30.327 33.222 1.00 0.00 C ATOM 660 O THR A 38 18.935 29.252 33.408 1.00 0.00 O ATOM 661 CB THR A 38 19.676 31.098 31.217 1.00 0.00 C ATOM 662 OG1 THR A 38 20.366 32.096 31.925 1.00 0.00 O ATOM 663 CG2 THR A 38 19.662 31.496 29.743 1.00 0.00 C ATOM 0 H THR A 38 17.979 32.970 31.791 1.00 0.00 H new ATOM 0 HA THR A 38 17.736 30.151 31.201 1.00 0.00 H new ATOM 0 HB THR A 38 20.176 30.134 31.315 1.00 0.00 H new ATOM 0 HG1 THR A 38 20.038 32.978 31.651 1.00 0.00 H new ATOM 0 HG21 THR A 38 20.686 31.625 29.391 1.00 0.00 H new ATOM 0 HG22 THR A 38 19.174 30.715 29.160 1.00 0.00 H new ATOM 0 HG23 THR A 38 19.117 32.432 29.624 1.00 0.00 H new ATOM 671 N ASN A 39 17.781 30.999 34.227 1.00 0.00 N ATOM 672 CA ASN A 39 17.902 30.680 35.659 1.00 0.00 C ATOM 673 C ASN A 39 19.369 30.640 36.161 1.00 0.00 C ATOM 674 O ASN A 39 19.820 29.654 36.752 1.00 0.00 O ATOM 675 CB ASN A 39 17.061 29.424 35.993 1.00 0.00 C ATOM 676 CG ASN A 39 16.845 29.223 37.486 1.00 0.00 C ATOM 677 OD1 ASN A 39 16.917 30.149 38.286 1.00 0.00 O ATOM 678 ND2 ASN A 39 16.574 28.017 37.920 1.00 0.00 N ATOM 0 H ASN A 39 17.191 31.814 34.059 1.00 0.00 H new ATOM 0 HA ASN A 39 17.477 31.503 36.234 1.00 0.00 H new ATOM 0 HB2 ASN A 39 16.092 29.503 35.500 1.00 0.00 H new ATOM 0 HB3 ASN A 39 17.557 28.544 35.583 1.00 0.00 H new ATOM 0 HD21 ASN A 39 16.425 27.855 38.916 1.00 0.00 H new ATOM 0 HD22 ASN A 39 16.512 27.240 37.262 1.00 0.00 H new ATOM 685 N LEU A 40 20.118 31.719 35.928 1.00 0.00 N ATOM 686 CA LEU A 40 21.540 31.923 36.267 1.00 0.00 C ATOM 687 C LEU A 40 21.706 33.047 37.320 1.00 0.00 C ATOM 688 O LEU A 40 20.729 33.489 37.926 1.00 0.00 O ATOM 689 CB LEU A 40 22.297 32.216 34.942 1.00 0.00 C ATOM 690 CG LEU A 40 23.228 31.089 34.467 1.00 0.00 C ATOM 691 CD1 LEU A 40 22.463 29.815 34.128 1.00 0.00 C ATOM 692 CD2 LEU A 40 23.976 31.532 33.209 1.00 0.00 C ATOM 0 H LEU A 40 19.724 32.537 35.464 1.00 0.00 H new ATOM 0 HA LEU A 40 21.964 31.032 36.730 1.00 0.00 H new ATOM 0 HB2 LEU A 40 21.566 32.418 34.159 1.00 0.00 H new ATOM 0 HB3 LEU A 40 22.886 33.124 35.070 1.00 0.00 H new ATOM 0 HG LEU A 40 23.916 30.881 35.286 1.00 0.00 H new ATOM 0 HD11 LEU A 40 23.163 29.047 33.797 1.00 0.00 H new ATOM 0 HD12 LEU A 40 21.931 29.464 35.012 1.00 0.00 H new ATOM 0 HD13 LEU A 40 21.748 30.021 33.332 1.00 0.00 H new ATOM 0 HD21 LEU A 40 24.635 30.730 32.876 1.00 0.00 H new ATOM 0 HD22 LEU A 40 23.259 31.763 32.422 1.00 0.00 H new ATOM 0 HD23 LEU A 40 24.569 32.419 33.432 1.00 0.00 H new ATOM 704 N THR A 41 22.932 33.545 37.517 1.00 0.00 N ATOM 705 CA THR A 41 23.183 34.919 37.997 1.00 0.00 C ATOM 706 C THR A 41 23.836 35.753 36.890 1.00 0.00 C ATOM 707 O THR A 41 24.388 35.198 35.934 1.00 0.00 O ATOM 708 CB THR A 41 24.027 34.982 39.283 1.00 0.00 C ATOM 709 OG1 THR A 41 25.394 34.739 39.041 1.00 0.00 O ATOM 710 CG2 THR A 41 23.563 34.002 40.358 1.00 0.00 C ATOM 0 H THR A 41 23.784 33.009 37.349 1.00 0.00 H new ATOM 0 HA THR A 41 22.209 35.337 38.254 1.00 0.00 H new ATOM 0 HB THR A 41 23.887 36.001 39.644 1.00 0.00 H new ATOM 0 HG1 THR A 41 25.890 34.791 39.885 1.00 0.00 H new ATOM 0 HG21 THR A 41 24.200 34.098 41.237 1.00 0.00 H new ATOM 0 HG22 THR A 41 22.531 34.223 40.631 1.00 0.00 H new ATOM 0 HG23 THR A 41 23.626 32.984 39.974 1.00 0.00 H new ATOM 718 N GLU A 42 23.786 37.082 36.998 1.00 0.00 N ATOM 719 CA GLU A 42 24.411 38.008 36.038 1.00 0.00 C ATOM 720 C GLU A 42 25.897 37.687 35.795 1.00 0.00 C ATOM 721 O GLU A 42 26.347 37.640 34.648 1.00 0.00 O ATOM 722 CB GLU A 42 24.205 39.437 36.570 1.00 0.00 C ATOM 723 CG GLU A 42 24.953 40.535 35.806 1.00 0.00 C ATOM 724 CD GLU A 42 26.393 40.737 36.289 1.00 0.00 C ATOM 725 OE1 GLU A 42 26.602 41.129 37.459 1.00 0.00 O ATOM 726 OE2 GLU A 42 27.340 40.598 35.478 1.00 0.00 O ATOM 0 H GLU A 42 23.305 37.556 37.763 1.00 0.00 H new ATOM 0 HA GLU A 42 23.938 37.902 35.062 1.00 0.00 H new ATOM 0 HB2 GLU A 42 23.139 39.665 36.549 1.00 0.00 H new ATOM 0 HB3 GLU A 42 24.517 39.467 37.614 1.00 0.00 H new ATOM 0 HG2 GLU A 42 24.965 40.286 34.745 1.00 0.00 H new ATOM 0 HG3 GLU A 42 24.408 41.474 35.907 1.00 0.00 H new ATOM 733 N ALA A 43 26.643 37.392 36.860 1.00 0.00 N ATOM 734 CA ALA A 43 28.051 37.021 36.785 1.00 0.00 C ATOM 735 C ALA A 43 28.278 35.689 36.047 1.00 0.00 C ATOM 736 O ALA A 43 29.244 35.574 35.295 1.00 0.00 O ATOM 737 CB ALA A 43 28.611 36.987 38.208 1.00 0.00 C ATOM 0 H ALA A 43 26.278 37.405 37.812 1.00 0.00 H new ATOM 0 HA ALA A 43 28.583 37.766 36.194 1.00 0.00 H new ATOM 0 HB1 ALA A 43 29.665 36.711 38.178 1.00 0.00 H new ATOM 0 HB2 ALA A 43 28.506 37.972 38.664 1.00 0.00 H new ATOM 0 HB3 ALA A 43 28.061 36.254 38.798 1.00 0.00 H new ATOM 743 N ARG A 44 27.377 34.700 36.163 1.00 0.00 N ATOM 744 CA ARG A 44 27.484 33.459 35.369 1.00 0.00 C ATOM 745 C ARG A 44 27.222 33.691 33.879 1.00 0.00 C ATOM 746 O ARG A 44 27.897 33.079 33.054 1.00 0.00 O ATOM 747 CB ARG A 44 26.576 32.350 35.920 1.00 0.00 C ATOM 748 CG ARG A 44 26.930 31.851 37.331 1.00 0.00 C ATOM 749 CD ARG A 44 28.406 31.487 37.573 1.00 0.00 C ATOM 750 NE ARG A 44 28.963 30.554 36.570 1.00 0.00 N ATOM 751 CZ ARG A 44 28.841 29.238 36.537 1.00 0.00 C ATOM 752 NH1 ARG A 44 28.147 28.570 37.412 1.00 0.00 N ATOM 753 NH2 ARG A 44 29.429 28.567 35.591 1.00 0.00 N1+ ATOM 0 H ARG A 44 26.574 34.731 36.791 1.00 0.00 H new ATOM 0 HA ARG A 44 28.517 33.125 35.464 1.00 0.00 H new ATOM 0 HB2 ARG A 44 25.549 32.715 35.929 1.00 0.00 H new ATOM 0 HB3 ARG A 44 26.608 31.503 35.234 1.00 0.00 H new ATOM 0 HG2 ARG A 44 26.645 32.621 38.048 1.00 0.00 H new ATOM 0 HG3 ARG A 44 26.321 30.973 37.547 1.00 0.00 H new ATOM 0 HD2 ARG A 44 29.000 32.401 37.575 1.00 0.00 H new ATOM 0 HD3 ARG A 44 28.503 31.042 38.563 1.00 0.00 H new ATOM 0 HE ARG A 44 29.505 30.975 35.815 1.00 0.00 H new ATOM 0 HH11 ARG A 44 27.667 29.062 38.166 1.00 0.00 H new ATOM 0 HH12 ARG A 44 28.083 27.554 37.344 1.00 0.00 H new ATOM 0 HH21 ARG A 44 29.978 29.056 34.884 1.00 0.00 H new ATOM 0 HH22 ARG A 44 29.342 27.551 35.556 1.00 0.00 H new ATOM 767 N VAL A 45 26.316 34.609 33.525 1.00 0.00 N ATOM 768 CA VAL A 45 26.120 35.038 32.125 1.00 0.00 C ATOM 769 C VAL A 45 27.381 35.731 31.600 1.00 0.00 C ATOM 770 O VAL A 45 27.838 35.415 30.502 1.00 0.00 O ATOM 771 CB VAL A 45 24.876 35.941 31.975 1.00 0.00 C ATOM 772 CG1 VAL A 45 24.714 36.487 30.550 1.00 0.00 C ATOM 773 CG2 VAL A 45 23.601 35.163 32.323 1.00 0.00 C ATOM 0 H VAL A 45 25.700 35.076 34.190 1.00 0.00 H new ATOM 0 HA VAL A 45 25.941 34.149 31.520 1.00 0.00 H new ATOM 0 HB VAL A 45 25.025 36.775 32.660 1.00 0.00 H new ATOM 0 HG11 VAL A 45 23.825 37.115 30.500 1.00 0.00 H new ATOM 0 HG12 VAL A 45 25.591 37.078 30.285 1.00 0.00 H new ATOM 0 HG13 VAL A 45 24.611 35.656 29.852 1.00 0.00 H new ATOM 0 HG21 VAL A 45 22.735 35.815 32.212 1.00 0.00 H new ATOM 0 HG22 VAL A 45 23.501 34.310 31.652 1.00 0.00 H new ATOM 0 HG23 VAL A 45 23.660 34.810 33.353 1.00 0.00 H new ATOM 783 N ARG A 46 27.992 36.611 32.404 1.00 0.00 N ATOM 784 CA ARG A 46 29.268 37.283 32.095 1.00 0.00 C ATOM 785 C ARG A 46 30.405 36.282 31.846 1.00 0.00 C ATOM 786 O ARG A 46 31.103 36.385 30.840 1.00 0.00 O ATOM 787 CB ARG A 46 29.601 38.231 33.257 1.00 0.00 C ATOM 788 CG ARG A 46 30.596 39.342 32.894 1.00 0.00 C ATOM 789 CD ARG A 46 31.230 39.946 34.155 1.00 0.00 C ATOM 790 NE ARG A 46 30.238 40.304 35.193 1.00 0.00 N ATOM 791 CZ ARG A 46 30.511 40.608 36.446 1.00 0.00 C ATOM 792 NH1 ARG A 46 31.727 40.662 36.901 1.00 0.00 N ATOM 793 NH2 ARG A 46 29.538 40.845 37.275 1.00 0.00 N1+ ATOM 0 H ARG A 46 27.607 36.884 33.308 1.00 0.00 H new ATOM 0 HA ARG A 46 29.162 37.848 31.169 1.00 0.00 H new ATOM 0 HB2 ARG A 46 28.678 38.687 33.615 1.00 0.00 H new ATOM 0 HB3 ARG A 46 30.009 37.648 34.082 1.00 0.00 H new ATOM 0 HG2 ARG A 46 31.376 38.940 32.247 1.00 0.00 H new ATOM 0 HG3 ARG A 46 30.085 40.122 32.330 1.00 0.00 H new ATOM 0 HD2 ARG A 46 31.942 39.234 34.572 1.00 0.00 H new ATOM 0 HD3 ARG A 46 31.795 40.837 33.879 1.00 0.00 H new ATOM 0 HE ARG A 46 29.257 40.317 34.914 1.00 0.00 H new ATOM 0 HH11 ARG A 46 32.513 40.465 36.281 1.00 0.00 H new ATOM 0 HH12 ARG A 46 31.896 40.901 37.878 1.00 0.00 H new ATOM 0 HH21 ARG A 46 28.571 40.795 36.954 1.00 0.00 H new ATOM 0 HH22 ARG A 46 29.742 41.081 38.246 1.00 0.00 H new ATOM 807 N VAL A 47 30.544 35.280 32.722 1.00 0.00 N ATOM 808 CA VAL A 47 31.523 34.182 32.609 1.00 0.00 C ATOM 809 C VAL A 47 31.327 33.377 31.319 1.00 0.00 C ATOM 810 O VAL A 47 32.306 33.126 30.614 1.00 0.00 O ATOM 811 CB VAL A 47 31.486 33.293 33.872 1.00 0.00 C ATOM 812 CG1 VAL A 47 32.172 31.931 33.702 1.00 0.00 C ATOM 813 CG2 VAL A 47 32.183 34.017 35.033 1.00 0.00 C ATOM 0 H VAL A 47 29.962 35.205 33.556 1.00 0.00 H new ATOM 0 HA VAL A 47 32.520 34.618 32.545 1.00 0.00 H new ATOM 0 HB VAL A 47 30.429 33.111 34.069 1.00 0.00 H new ATOM 0 HG11 VAL A 47 32.102 31.369 34.633 1.00 0.00 H new ATOM 0 HG12 VAL A 47 31.681 31.374 32.904 1.00 0.00 H new ATOM 0 HG13 VAL A 47 33.221 32.081 33.447 1.00 0.00 H new ATOM 0 HG21 VAL A 47 32.156 33.388 35.923 1.00 0.00 H new ATOM 0 HG22 VAL A 47 33.220 34.221 34.765 1.00 0.00 H new ATOM 0 HG23 VAL A 47 31.669 34.956 35.237 1.00 0.00 H new ATOM 823 N TRP A 48 30.084 33.051 30.944 1.00 0.00 N ATOM 824 CA TRP A 48 29.817 32.388 29.662 1.00 0.00 C ATOM 825 C TRP A 48 30.214 33.268 28.471 1.00 0.00 C ATOM 826 O TRP A 48 30.921 32.806 27.573 1.00 0.00 O ATOM 827 CB TRP A 48 28.347 31.965 29.557 1.00 0.00 C ATOM 828 CG TRP A 48 28.062 31.103 28.363 1.00 0.00 C ATOM 829 CD1 TRP A 48 28.083 29.752 28.371 1.00 0.00 C ATOM 830 CD2 TRP A 48 27.775 31.484 26.975 1.00 0.00 C ATOM 831 NE1 TRP A 48 27.850 29.273 27.099 1.00 0.00 N ATOM 832 CE2 TRP A 48 27.643 30.293 26.197 1.00 0.00 C ATOM 833 CE3 TRP A 48 27.621 32.709 26.287 1.00 0.00 C ATOM 834 CZ2 TRP A 48 27.375 30.313 24.821 1.00 0.00 C ATOM 835 CZ3 TRP A 48 27.348 32.745 24.904 1.00 0.00 C ATOM 836 CH2 TRP A 48 27.219 31.550 24.172 1.00 0.00 C ATOM 0 H TRP A 48 29.253 33.234 31.506 1.00 0.00 H new ATOM 0 HA TRP A 48 30.436 31.492 29.628 1.00 0.00 H new ATOM 0 HB2 TRP A 48 28.066 31.426 30.461 1.00 0.00 H new ATOM 0 HB3 TRP A 48 27.722 32.857 29.510 1.00 0.00 H new ATOM 0 HD1 TRP A 48 28.256 29.139 29.243 1.00 0.00 H new ATOM 0 HE1 TRP A 48 27.833 28.283 26.856 1.00 0.00 H new ATOM 0 HE3 TRP A 48 27.714 33.637 26.832 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 27.290 29.390 24.267 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 27.237 33.696 24.403 1.00 0.00 H new ATOM 0 HH2 TRP A 48 27.001 31.583 23.115 1.00 0.00 H new ATOM 847 N PHE A 49 29.816 34.546 28.475 1.00 0.00 N ATOM 848 CA PHE A 49 30.108 35.480 27.381 1.00 0.00 C ATOM 849 C PHE A 49 31.613 35.662 27.159 1.00 0.00 C ATOM 850 O PHE A 49 32.063 35.566 26.016 1.00 0.00 O ATOM 851 CB PHE A 49 29.392 36.822 27.608 1.00 0.00 C ATOM 852 CG PHE A 49 28.101 36.943 26.817 1.00 0.00 C ATOM 853 CD1 PHE A 49 26.938 36.275 27.245 1.00 0.00 C ATOM 854 CD2 PHE A 49 28.079 37.680 25.617 1.00 0.00 C ATOM 855 CE1 PHE A 49 25.765 36.328 26.469 1.00 0.00 C ATOM 856 CE2 PHE A 49 26.901 37.747 24.850 1.00 0.00 C ATOM 857 CZ PHE A 49 25.751 37.058 25.268 1.00 0.00 C ATOM 0 H PHE A 49 29.282 34.962 29.238 1.00 0.00 H new ATOM 0 HA PHE A 49 29.717 35.044 26.462 1.00 0.00 H new ATOM 0 HB2 PHE A 49 29.174 36.937 28.670 1.00 0.00 H new ATOM 0 HB3 PHE A 49 30.061 37.637 27.330 1.00 0.00 H new ATOM 0 HD1 PHE A 49 26.946 35.720 28.172 1.00 0.00 H new ATOM 0 HD2 PHE A 49 28.968 38.195 25.285 1.00 0.00 H new ATOM 0 HE1 PHE A 49 24.877 35.808 26.796 1.00 0.00 H new ATOM 0 HE2 PHE A 49 26.881 38.328 23.940 1.00 0.00 H new ATOM 0 HZ PHE A 49 24.855 37.089 24.666 1.00 0.00 H new ATOM 867 N LYS A 50 32.414 35.838 28.218 1.00 0.00 N ATOM 868 CA LYS A 50 33.877 35.932 28.074 1.00 0.00 C ATOM 869 C LYS A 50 34.519 34.609 27.651 1.00 0.00 C ATOM 870 O LYS A 50 35.337 34.617 26.739 1.00 0.00 O ATOM 871 CB LYS A 50 34.521 36.563 29.315 1.00 0.00 C ATOM 872 CG LYS A 50 34.464 35.696 30.578 1.00 0.00 C ATOM 873 CD LYS A 50 34.888 36.439 31.849 1.00 0.00 C ATOM 874 CE LYS A 50 36.299 37.036 31.760 1.00 0.00 C ATOM 875 NZ LYS A 50 36.605 37.835 32.965 1.00 0.00 N1+ ATOM 0 H LYS A 50 32.079 35.918 29.178 1.00 0.00 H new ATOM 0 HA LYS A 50 34.079 36.611 27.246 1.00 0.00 H new ATOM 0 HB2 LYS A 50 35.564 36.787 29.092 1.00 0.00 H new ATOM 0 HB3 LYS A 50 34.027 37.513 29.520 1.00 0.00 H new ATOM 0 HG2 LYS A 50 33.448 35.322 30.707 1.00 0.00 H new ATOM 0 HG3 LYS A 50 35.108 34.827 30.442 1.00 0.00 H new ATOM 0 HD2 LYS A 50 34.175 37.238 32.050 1.00 0.00 H new ATOM 0 HD3 LYS A 50 34.844 35.753 32.695 1.00 0.00 H new ATOM 0 HE2 LYS A 50 37.032 36.236 31.652 1.00 0.00 H new ATOM 0 HE3 LYS A 50 36.379 37.663 30.872 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 37.564 38.230 32.885 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 35.917 38.610 33.051 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 36.550 37.228 33.807 1.00 0.00 H new ATOM 889 N ASN A 51 34.094 33.460 28.185 1.00 0.00 N ATOM 890 CA ASN A 51 34.617 32.151 27.757 1.00 0.00 C ATOM 891 C ASN A 51 34.233 31.782 26.306 1.00 0.00 C ATOM 892 O ASN A 51 34.960 31.027 25.649 1.00 0.00 O ATOM 893 CB ASN A 51 34.166 31.077 28.760 1.00 0.00 C ATOM 894 CG ASN A 51 34.957 31.090 30.058 1.00 0.00 C ATOM 895 OD1 ASN A 51 36.070 31.597 30.154 1.00 0.00 O ATOM 896 ND2 ASN A 51 34.431 30.476 31.083 1.00 0.00 N ATOM 0 H ASN A 51 33.386 33.406 28.918 1.00 0.00 H new ATOM 0 HA ASN A 51 35.705 32.210 27.752 1.00 0.00 H new ATOM 0 HB2 ASN A 51 33.110 31.223 28.986 1.00 0.00 H new ATOM 0 HB3 ASN A 51 34.260 30.095 28.296 1.00 0.00 H new ATOM 0 HD21 ASN A 51 34.945 30.418 31.962 1.00 0.00 H new ATOM 0 HD22 ASN A 51 33.506 30.054 31.005 1.00 0.00 H new ATOM 903 N ARG A 52 33.138 32.346 25.778 1.00 0.00 N ATOM 904 CA ARG A 52 32.749 32.265 24.362 1.00 0.00 C ATOM 905 C ARG A 52 33.538 33.250 23.486 1.00 0.00 C ATOM 906 O ARG A 52 34.079 32.828 22.462 1.00 0.00 O ATOM 907 CB ARG A 52 31.220 32.434 24.270 1.00 0.00 C ATOM 908 CG ARG A 52 30.653 32.442 22.842 1.00 0.00 C ATOM 909 CD ARG A 52 31.050 31.254 21.952 1.00 0.00 C ATOM 910 NE ARG A 52 30.650 29.945 22.500 1.00 0.00 N ATOM 911 CZ ARG A 52 30.394 28.857 21.795 1.00 0.00 C ATOM 912 NH1 ARG A 52 30.456 28.809 20.496 1.00 0.00 N ATOM 913 NH2 ARG A 52 30.078 27.755 22.398 1.00 0.00 N1+ ATOM 0 H ARG A 52 32.480 32.886 26.339 1.00 0.00 H new ATOM 0 HA ARG A 52 33.009 31.287 23.958 1.00 0.00 H new ATOM 0 HB2 ARG A 52 30.746 31.627 24.829 1.00 0.00 H new ATOM 0 HB3 ARG A 52 30.942 33.367 24.760 1.00 0.00 H new ATOM 0 HG2 ARG A 52 29.565 32.476 22.905 1.00 0.00 H new ATOM 0 HG3 ARG A 52 30.973 33.361 22.351 1.00 0.00 H new ATOM 0 HD2 ARG A 52 30.597 31.380 20.969 1.00 0.00 H new ATOM 0 HD3 ARG A 52 32.131 31.263 21.809 1.00 0.00 H new ATOM 0 HE ARG A 52 30.563 29.873 23.514 1.00 0.00 H new ATOM 0 HH11 ARG A 52 30.714 29.642 19.967 1.00 0.00 H new ATOM 0 HH12 ARG A 52 30.247 27.938 20.007 1.00 0.00 H new ATOM 0 HH21 ARG A 52 30.027 27.727 23.416 1.00 0.00 H new ATOM 0 HH22 ARG A 52 29.880 26.915 21.854 1.00 0.00 H new