USER MOD reduce.3.24.130724 H: found=0, std=0, add=238, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 238 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 13 HIS : no HD1:sc= -0.0143 X(o=-0.014,f=0) USER MOD Single : A 21 MET CE :methyl 174:sc= -0.281 (180deg=-0.387) USER MOD Single : A 26 GLN : amide:sc= -0.614 X(o=-0.61,f=-0.37) USER MOD Single : A 29 GLN : amide:sc= -0.257 X(o=-0.26,f=-0.12) USER MOD Single : A 30 GLN : amide:sc= -0.0561 X(o=-0.056,f=-0.41) USER MOD Single : A 32 HIS : no HE2:sc= -0.847 K(o=-0.85,f=-3!) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 34 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 186 N HIS A 13 -2.258 10.404 -12.595 1.00 0.45 N ATOM 187 CA HIS A 13 -1.188 10.918 -11.759 1.00 0.42 C ATOM 188 C HIS A 13 -1.363 10.442 -10.315 1.00 0.36 C ATOM 189 O HIS A 13 -0.439 9.876 -9.727 1.00 0.40 O ATOM 190 CB HIS A 13 -1.099 12.443 -11.868 1.00 0.48 C ATOM 191 CG HIS A 13 0.287 12.927 -11.534 1.00 0.81 C ATOM 192 ND1 HIS A 13 1.240 13.314 -12.448 1.00 1.66 N ATOM 193 CD2 HIS A 13 0.852 12.977 -10.287 1.00 1.85 C ATOM 194 CE1 HIS A 13 2.358 13.610 -11.762 1.00 1.73 C ATOM 195 NE2 HIS A 13 2.178 13.388 -10.451 1.00 1.88 N ATOM 0 HA HIS A 13 -0.237 10.521 -12.115 1.00 0.42 H new ATOM 0 HB2 HIS A 13 -1.364 12.755 -12.878 1.00 0.48 H new ATOM 0 HB3 HIS A 13 -1.821 12.902 -11.193 1.00 0.48 H new ATOM 0 HD2 HIS A 13 0.364 12.743 -9.352 1.00 1.85 H new ATOM 0 HE1 HIS A 13 3.273 13.975 -12.204 1.00 1.73 H new ATOM 0 HE2 HIS A 13 2.875 13.498 -9.715 1.00 1.88 H new ATOM 203 N LEU A 14 -2.553 10.657 -9.755 1.00 0.34 N ATOM 204 CA LEU A 14 -2.890 10.413 -8.360 1.00 0.32 C ATOM 205 C LEU A 14 -3.071 8.930 -8.070 1.00 0.35 C ATOM 206 O LEU A 14 -3.195 8.556 -6.910 1.00 0.34 O ATOM 207 CB LEU A 14 -4.109 11.264 -7.940 1.00 0.41 C ATOM 208 CG LEU A 14 -5.495 10.583 -8.005 1.00 1.71 C ATOM 209 CD1 LEU A 14 -5.848 9.778 -6.746 1.00 2.56 C ATOM 210 CD2 LEU A 14 -6.578 11.652 -8.186 1.00 2.55 C ATOM 0 H LEU A 14 -3.341 11.023 -10.289 1.00 0.34 H new ATOM 0 HA LEU A 14 -2.049 10.731 -7.744 1.00 0.32 H new ATOM 0 HB2 LEU A 14 -3.947 11.606 -6.918 1.00 0.41 H new ATOM 0 HB3 LEU A 14 -4.137 12.151 -8.573 1.00 0.41 H new ATOM 0 HG LEU A 14 -5.450 9.890 -8.845 1.00 1.71 H new ATOM 0 HD11 LEU A 14 -6.834 9.330 -6.865 1.00 2.56 H new ATOM 0 HD12 LEU A 14 -5.108 8.992 -6.597 1.00 2.56 H new ATOM 0 HD13 LEU A 14 -5.853 10.440 -5.880 1.00 2.56 H new ATOM 0 HD21 LEU A 14 -7.557 11.174 -8.232 1.00 2.55 H new ATOM 0 HD22 LEU A 14 -6.551 12.343 -7.344 1.00 2.55 H new ATOM 0 HD23 LEU A 14 -6.398 12.200 -9.111 1.00 2.55 H new ATOM 235 N ARG A 16 -0.635 7.099 -8.265 1.00 0.46 N ATOM 236 CA ARG A 16 0.536 6.885 -7.426 1.00 0.49 C ATOM 237 C ARG A 16 0.343 7.439 -6.007 1.00 0.38 C ATOM 238 O ARG A 16 1.302 7.637 -5.274 1.00 0.60 O ATOM 239 CB ARG A 16 1.817 7.393 -8.094 1.00 0.69 C ATOM 240 CG ARG A 16 2.174 6.543 -9.324 1.00 1.17 C ATOM 241 CD ARG A 16 1.451 6.976 -10.607 1.00 1.37 C ATOM 242 NE ARG A 16 1.810 8.352 -10.973 1.00 3.15 N ATOM 243 CZ ARG A 16 2.948 8.720 -11.573 1.00 3.77 C ATOM 244 NH1 ARG A 16 3.821 7.790 -11.970 1.00 3.53 N ATOM 245 NH2 ARG A 16 3.219 10.012 -11.763 1.00 5.67 N ATOM 0 HA ARG A 16 0.656 5.808 -7.313 1.00 0.49 H new ATOM 0 HB2 ARG A 16 1.687 8.433 -8.392 1.00 0.69 H new ATOM 0 HB3 ARG A 16 2.639 7.366 -7.379 1.00 0.69 H new ATOM 0 HG2 ARG A 16 3.250 6.594 -9.490 1.00 1.17 H new ATOM 0 HG3 ARG A 16 1.933 5.501 -9.116 1.00 1.17 H new ATOM 0 HD2 ARG A 16 1.711 6.300 -11.421 1.00 1.37 H new ATOM 0 HD3 ARG A 16 0.373 6.903 -10.464 1.00 1.37 H new ATOM 0 HE ARG A 16 1.138 9.087 -10.752 1.00 3.15 H new ATOM 0 HH11 ARG A 16 3.619 6.802 -11.816 1.00 3.53 H new ATOM 0 HH12 ARG A 16 4.689 8.068 -12.428 1.00 3.53 H new ATOM 0 HH21 ARG A 16 2.558 10.723 -11.451 1.00 5.67 H new ATOM 0 HH22 ARG A 16 4.087 10.289 -12.221 1.00 5.67 H new ATOM 259 N GLU A 17 -0.908 7.616 -5.601 1.00 0.36 N ATOM 260 CA GLU A 17 -1.360 7.969 -4.278 1.00 0.30 C ATOM 261 C GLU A 17 -2.359 6.879 -3.870 1.00 0.33 C ATOM 262 O GLU A 17 -2.102 6.063 -2.993 1.00 0.35 O ATOM 263 CB GLU A 17 -1.936 9.388 -4.324 1.00 0.38 C ATOM 264 CG GLU A 17 -1.398 10.301 -3.220 1.00 0.41 C ATOM 265 CD GLU A 17 -1.552 11.767 -3.631 1.00 1.52 C ATOM 266 OE1 GLU A 17 -0.632 12.268 -4.316 1.00 2.76 O ATOM 267 OE2 GLU A 17 -2.599 12.355 -3.283 1.00 2.69 O ATOM 0 H GLU A 17 -1.689 7.505 -6.248 1.00 0.36 H new ATOM 0 HA GLU A 17 -0.572 8.001 -3.526 1.00 0.30 H new ATOM 0 HB2 GLU A 17 -1.711 9.832 -5.294 1.00 0.38 H new ATOM 0 HB3 GLU A 17 -3.022 9.334 -4.243 1.00 0.38 H new ATOM 0 HG2 GLU A 17 -1.936 10.117 -2.290 1.00 0.41 H new ATOM 0 HG3 GLU A 17 -0.348 10.076 -3.030 1.00 0.41 H new ATOM 274 N VAL A 18 -3.471 6.736 -4.581 1.00 0.39 N ATOM 275 CA VAL A 18 -4.510 5.821 -4.118 1.00 0.47 C ATOM 276 C VAL A 18 -4.173 4.362 -4.431 1.00 0.48 C ATOM 277 O VAL A 18 -4.870 3.463 -3.969 1.00 0.55 O ATOM 278 CB VAL A 18 -5.875 6.226 -4.723 1.00 0.56 C ATOM 279 CG1 VAL A 18 -6.471 5.267 -5.769 1.00 0.63 C ATOM 280 CG2 VAL A 18 -6.914 6.353 -3.620 1.00 0.64 C ATOM 0 H VAL A 18 -3.675 7.224 -5.453 1.00 0.39 H new ATOM 0 HA VAL A 18 -4.569 5.898 -3.032 1.00 0.47 H new ATOM 0 HB VAL A 18 -5.655 7.163 -5.234 1.00 0.56 H new ATOM 0 HG11 VAL A 18 -7.427 5.658 -6.118 1.00 0.63 H new ATOM 0 HG12 VAL A 18 -5.786 5.177 -6.612 1.00 0.63 H new ATOM 0 HG13 VAL A 18 -6.623 4.286 -5.318 1.00 0.63 H new ATOM 0 HG21 VAL A 18 -7.872 6.638 -4.054 1.00 0.64 H new ATOM 0 HG22 VAL A 18 -7.018 5.397 -3.107 1.00 0.64 H new ATOM 0 HG23 VAL A 18 -6.597 7.115 -2.908 1.00 0.64 H new ATOM 290 N LEU A 19 -3.115 4.111 -5.202 1.00 0.45 N ATOM 291 CA LEU A 19 -2.646 2.790 -5.550 1.00 0.49 C ATOM 292 C LEU A 19 -1.239 2.590 -5.029 1.00 0.43 C ATOM 293 O LEU A 19 -0.982 1.549 -4.457 1.00 0.43 O ATOM 294 CB LEU A 19 -2.763 2.567 -7.058 1.00 0.60 C ATOM 295 CG LEU A 19 -2.703 1.081 -7.432 1.00 0.66 C ATOM 296 CD1 LEU A 19 -3.614 0.825 -8.634 1.00 0.79 C ATOM 297 CD2 LEU A 19 -1.279 0.656 -7.807 1.00 0.70 C ATOM 0 H LEU A 19 -2.548 4.854 -5.610 1.00 0.45 H new ATOM 0 HA LEU A 19 -3.272 2.035 -5.074 1.00 0.49 H new ATOM 0 HB2 LEU A 19 -3.702 2.992 -7.414 1.00 0.60 H new ATOM 0 HB3 LEU A 19 -1.959 3.100 -7.566 1.00 0.60 H new ATOM 0 HG LEU A 19 -3.027 0.504 -6.566 1.00 0.66 H new ATOM 0 HD11 LEU A 19 -3.574 -0.231 -8.903 1.00 0.79 H new ATOM 0 HD12 LEU A 19 -4.638 1.096 -8.378 1.00 0.79 H new ATOM 0 HD13 LEU A 19 -3.280 1.427 -9.479 1.00 0.79 H new ATOM 0 HD21 LEU A 19 -1.272 -0.403 -8.067 1.00 0.70 H new ATOM 0 HD22 LEU A 19 -0.937 1.241 -8.661 1.00 0.70 H new ATOM 0 HD23 LEU A 19 -0.614 0.827 -6.961 1.00 0.70 H new ATOM 309 N GLU A 20 -0.321 3.539 -5.187 1.00 0.40 N ATOM 310 CA GLU A 20 0.999 3.384 -4.587 1.00 0.38 C ATOM 311 C GLU A 20 0.889 3.510 -3.078 1.00 0.33 C ATOM 312 O GLU A 20 1.315 2.614 -2.373 1.00 0.41 O ATOM 313 CB GLU A 20 2.024 4.369 -5.162 1.00 0.42 C ATOM 314 CG GLU A 20 3.460 3.830 -5.142 1.00 0.52 C ATOM 315 CD GLU A 20 3.988 3.505 -3.743 1.00 2.27 C ATOM 316 OE1 GLU A 20 3.929 4.412 -2.884 1.00 3.36 O ATOM 317 OE2 GLU A 20 4.456 2.358 -3.567 1.00 3.55 O ATOM 0 H GLU A 20 -0.461 4.402 -5.712 1.00 0.40 H new ATOM 0 HA GLU A 20 1.369 2.389 -4.835 1.00 0.38 H new ATOM 0 HB2 GLU A 20 1.749 4.612 -6.188 1.00 0.42 H new ATOM 0 HB3 GLU A 20 1.984 5.298 -4.593 1.00 0.42 H new ATOM 0 HG2 GLU A 20 3.507 2.929 -5.754 1.00 0.52 H new ATOM 0 HG3 GLU A 20 4.119 4.565 -5.605 1.00 0.52 H new ATOM 324 N MET A 21 0.280 4.578 -2.566 1.00 0.26 N ATOM 325 CA MET A 21 0.200 4.793 -1.129 1.00 0.24 C ATOM 326 C MET A 21 -0.667 3.714 -0.512 1.00 0.23 C ATOM 327 O MET A 21 -0.312 3.158 0.518 1.00 0.24 O ATOM 328 CB MET A 21 -0.368 6.174 -0.796 1.00 0.32 C ATOM 329 CG MET A 21 0.437 6.882 0.294 1.00 0.46 C ATOM 330 SD MET A 21 0.168 8.675 0.367 1.00 1.96 S ATOM 331 CE MET A 21 -1.628 8.766 0.129 1.00 2.63 C ATOM 0 H MET A 21 -0.164 5.305 -3.127 1.00 0.26 H new ATOM 0 HA MET A 21 1.208 4.744 -0.717 1.00 0.24 H new ATOM 0 HB2 MET A 21 -0.376 6.788 -1.696 1.00 0.32 H new ATOM 0 HB3 MET A 21 -1.403 6.071 -0.471 1.00 0.32 H new ATOM 0 HG2 MET A 21 0.181 6.447 1.260 1.00 0.46 H new ATOM 0 HG3 MET A 21 1.497 6.691 0.130 1.00 0.46 H new ATOM 0 HE1 MET A 21 -1.960 9.796 0.255 1.00 2.63 H new ATOM 0 HE2 MET A 21 -1.880 8.424 -0.875 1.00 2.63 H new ATOM 0 HE3 MET A 21 -2.125 8.132 0.863 1.00 2.63 H new ATOM 341 N ALA A 22 -1.807 3.413 -1.134 1.00 0.28 N ATOM 342 CA ALA A 22 -2.644 2.327 -0.629 1.00 0.34 C ATOM 343 C ALA A 22 -1.889 0.994 -0.637 1.00 0.30 C ATOM 344 O ALA A 22 -1.916 0.256 0.344 1.00 0.31 O ATOM 345 CB ALA A 22 -3.934 2.207 -1.436 1.00 0.43 C ATOM 0 H ALA A 22 -2.163 3.889 -1.963 1.00 0.28 H new ATOM 0 HA ALA A 22 -2.903 2.568 0.402 1.00 0.34 H new ATOM 0 HB1 ALA A 22 -4.537 1.391 -1.038 1.00 0.43 H new ATOM 0 HB2 ALA A 22 -4.494 3.140 -1.367 1.00 0.43 H new ATOM 0 HB3 ALA A 22 -3.693 2.005 -2.480 1.00 0.43 H new ATOM 351 N ARG A 23 -1.226 0.652 -1.746 1.00 0.30 N ATOM 352 CA ARG A 23 -0.549 -0.642 -1.850 1.00 0.33 C ATOM 353 C ARG A 23 0.576 -0.733 -0.837 1.00 0.27 C ATOM 354 O ARG A 23 0.832 -1.805 -0.310 1.00 0.30 O ATOM 355 CB ARG A 23 0.044 -0.888 -3.238 1.00 0.40 C ATOM 356 CG ARG A 23 -1.009 -1.223 -4.301 1.00 1.90 C ATOM 357 CD ARG A 23 -1.254 -2.731 -4.449 1.00 2.23 C ATOM 358 NE ARG A 23 -1.494 -3.087 -5.858 1.00 2.83 N ATOM 359 CZ ARG A 23 -0.551 -3.082 -6.813 1.00 2.93 C ATOM 360 NH1 ARG A 23 0.714 -2.798 -6.504 1.00 3.02 N ATOM 361 NH2 ARG A 23 -0.876 -3.349 -8.079 1.00 4.14 N ATOM 0 H ARG A 23 -1.144 1.244 -2.573 1.00 0.30 H new ATOM 0 HA ARG A 23 -1.310 -1.398 -1.658 1.00 0.33 H new ATOM 0 HB2 ARG A 23 0.596 -0.002 -3.551 1.00 0.40 H new ATOM 0 HB3 ARG A 23 0.762 -1.706 -3.178 1.00 0.40 H new ATOM 0 HG2 ARG A 23 -1.947 -0.732 -4.042 1.00 1.90 H new ATOM 0 HG3 ARG A 23 -0.690 -0.816 -5.261 1.00 1.90 H new ATOM 0 HD2 ARG A 23 -0.393 -3.282 -4.072 1.00 2.23 H new ATOM 0 HD3 ARG A 23 -2.111 -3.026 -3.844 1.00 2.23 H new ATOM 0 HE ARG A 23 -2.441 -3.355 -6.126 1.00 2.83 H new ATOM 0 HH11 ARG A 23 0.968 -2.584 -5.540 1.00 3.02 H new ATOM 0 HH12 ARG A 23 1.428 -2.795 -7.232 1.00 3.02 H new ATOM 0 HH21 ARG A 23 -1.844 -3.558 -8.324 1.00 4.14 H new ATOM 0 HH22 ARG A 23 -0.157 -3.344 -8.802 1.00 4.14 H new ATOM 375 N ALA A 24 1.283 0.368 -0.621 1.00 0.22 N ATOM 376 CA ALA A 24 2.422 0.472 0.260 1.00 0.22 C ATOM 377 C ALA A 24 1.970 0.307 1.697 1.00 0.19 C ATOM 378 O ALA A 24 2.551 -0.480 2.428 1.00 0.21 O ATOM 379 CB ALA A 24 3.112 1.822 0.067 1.00 0.30 C ATOM 0 H ALA A 24 1.061 1.251 -1.081 1.00 0.22 H new ATOM 0 HA ALA A 24 3.136 -0.317 0.022 1.00 0.22 H new ATOM 0 HB1 ALA A 24 3.970 1.891 0.736 1.00 0.30 H new ATOM 0 HB2 ALA A 24 3.449 1.914 -0.966 1.00 0.30 H new ATOM 0 HB3 ALA A 24 2.410 2.625 0.293 1.00 0.30 H new ATOM 385 N GLU A 25 0.930 1.029 2.109 1.00 0.21 N ATOM 386 CA GLU A 25 0.373 0.945 3.449 1.00 0.29 C ATOM 387 C GLU A 25 -0.132 -0.471 3.700 1.00 0.27 C ATOM 388 O GLU A 25 0.033 -0.998 4.789 1.00 0.32 O ATOM 389 CB GLU A 25 -0.723 1.997 3.639 1.00 0.39 C ATOM 390 CG GLU A 25 -1.143 2.111 5.114 1.00 0.60 C ATOM 391 CD GLU A 25 -2.614 1.757 5.343 1.00 1.73 C ATOM 392 OE1 GLU A 25 -3.029 0.678 4.864 1.00 3.08 O ATOM 393 OE2 GLU A 25 -3.301 2.569 6.001 1.00 2.63 O ATOM 0 H GLU A 25 0.446 1.697 1.509 1.00 0.21 H new ATOM 0 HA GLU A 25 1.146 1.159 4.186 1.00 0.29 H new ATOM 0 HB2 GLU A 25 -0.366 2.964 3.285 1.00 0.39 H new ATOM 0 HB3 GLU A 25 -1.590 1.735 3.032 1.00 0.39 H new ATOM 0 HG2 GLU A 25 -0.518 1.452 5.717 1.00 0.60 H new ATOM 0 HG3 GLU A 25 -0.961 3.128 5.461 1.00 0.60 H new ATOM 400 N GLN A 26 -0.667 -1.130 2.678 1.00 0.27 N ATOM 401 CA GLN A 26 -1.069 -2.518 2.748 1.00 0.32 C ATOM 402 C GLN A 26 0.141 -3.428 2.862 1.00 0.25 C ATOM 403 O GLN A 26 0.120 -4.379 3.641 1.00 0.27 O ATOM 404 CB GLN A 26 -1.969 -2.862 1.553 1.00 0.42 C ATOM 405 CG GLN A 26 -2.333 -4.351 1.432 1.00 0.55 C ATOM 406 CD GLN A 26 -1.336 -5.146 0.585 1.00 1.97 C ATOM 407 OE1 GLN A 26 -1.360 -5.080 -0.639 1.00 3.07 O ATOM 408 NE2 GLN A 26 -0.461 -5.924 1.210 1.00 3.23 N ATOM 0 H GLN A 26 -0.833 -0.703 1.767 1.00 0.27 H new ATOM 0 HA GLN A 26 -1.656 -2.681 3.652 1.00 0.32 H new ATOM 0 HB2 GLN A 26 -2.889 -2.282 1.629 1.00 0.42 H new ATOM 0 HB3 GLN A 26 -1.469 -2.548 0.637 1.00 0.42 H new ATOM 0 HG2 GLN A 26 -2.384 -4.789 2.429 1.00 0.55 H new ATOM 0 HG3 GLN A 26 -3.327 -4.441 0.993 1.00 0.55 H new ATOM 0 HE21 GLN A 26 -0.454 -5.968 2.229 1.00 3.23 H new ATOM 0 HE22 GLN A 26 0.205 -6.478 0.671 1.00 3.23 H new ATOM 417 N LEU A 27 1.201 -3.182 2.095 1.00 0.22 N ATOM 418 CA LEU A 27 2.384 -4.013 2.179 1.00 0.24 C ATOM 419 C LEU A 27 3.068 -3.765 3.514 1.00 0.20 C ATOM 420 O LEU A 27 3.756 -4.642 4.008 1.00 0.25 O ATOM 421 CB LEU A 27 3.356 -3.742 1.016 1.00 0.30 C ATOM 422 CG LEU A 27 3.418 -4.931 0.044 1.00 0.44 C ATOM 423 CD1 LEU A 27 2.319 -4.824 -1.015 1.00 0.81 C ATOM 424 CD2 LEU A 27 4.779 -4.990 -0.654 1.00 0.75 C ATOM 0 H LEU A 27 1.259 -2.421 1.418 1.00 0.22 H new ATOM 0 HA LEU A 27 2.082 -5.058 2.105 1.00 0.24 H new ATOM 0 HB2 LEU A 27 3.041 -2.848 0.478 1.00 0.30 H new ATOM 0 HB3 LEU A 27 4.352 -3.542 1.412 1.00 0.30 H new ATOM 0 HG LEU A 27 3.271 -5.840 0.627 1.00 0.44 H new ATOM 0 HD11 LEU A 27 2.382 -5.676 -1.692 1.00 0.81 H new ATOM 0 HD12 LEU A 27 1.344 -4.819 -0.528 1.00 0.81 H new ATOM 0 HD13 LEU A 27 2.447 -3.901 -1.580 1.00 0.81 H new ATOM 0 HD21 LEU A 27 4.801 -5.839 -1.337 1.00 0.75 H new ATOM 0 HD22 LEU A 27 4.941 -4.069 -1.214 1.00 0.75 H new ATOM 0 HD23 LEU A 27 5.566 -5.104 0.092 1.00 0.75 H new ATOM 436 N ALA A 28 2.901 -2.585 4.105 1.00 0.19 N ATOM 437 CA ALA A 28 3.645 -2.171 5.279 1.00 0.24 C ATOM 438 C ALA A 28 2.968 -2.772 6.496 1.00 0.24 C ATOM 439 O ALA A 28 3.597 -3.430 7.318 1.00 0.25 O ATOM 440 CB ALA A 28 3.688 -0.643 5.361 1.00 0.30 C ATOM 0 H ALA A 28 2.236 -1.885 3.774 1.00 0.19 H new ATOM 0 HA ALA A 28 4.676 -2.521 5.228 1.00 0.24 H new ATOM 0 HB1 ALA A 28 4.249 -0.342 6.246 1.00 0.30 H new ATOM 0 HB2 ALA A 28 4.174 -0.244 4.470 1.00 0.30 H new ATOM 0 HB3 ALA A 28 2.672 -0.253 5.425 1.00 0.30 H new ATOM 446 N GLN A 29 1.654 -2.595 6.577 1.00 0.27 N ATOM 447 CA GLN A 29 0.810 -3.202 7.581 1.00 0.32 C ATOM 448 C GLN A 29 0.969 -4.716 7.518 1.00 0.26 C ATOM 449 O GLN A 29 1.028 -5.375 8.553 1.00 0.28 O ATOM 450 CB GLN A 29 -0.636 -2.737 7.362 1.00 0.43 C ATOM 451 CG GLN A 29 -1.647 -3.351 8.342 1.00 0.54 C ATOM 452 CD GLN A 29 -2.323 -4.598 7.774 1.00 2.13 C ATOM 453 OE1 GLN A 29 -3.303 -4.513 7.048 1.00 3.36 O ATOM 454 NE2 GLN A 29 -1.826 -5.786 8.089 1.00 3.37 N ATOM 0 H GLN A 29 1.138 -2.006 5.923 1.00 0.27 H new ATOM 0 HA GLN A 29 1.100 -2.893 8.585 1.00 0.32 H new ATOM 0 HB2 GLN A 29 -0.674 -1.651 7.450 1.00 0.43 H new ATOM 0 HB3 GLN A 29 -0.936 -2.985 6.344 1.00 0.43 H new ATOM 0 HG2 GLN A 29 -1.139 -3.608 9.271 1.00 0.54 H new ATOM 0 HG3 GLN A 29 -2.407 -2.609 8.589 1.00 0.54 H new ATOM 0 HE21 GLN A 29 -1.008 -5.852 8.695 1.00 3.37 H new ATOM 0 HE22 GLN A 29 -2.261 -6.634 7.725 1.00 3.37 H new ATOM 463 N GLN A 30 1.039 -5.289 6.318 1.00 0.23 N ATOM 464 CA GLN A 30 1.046 -6.729 6.132 1.00 0.25 C ATOM 465 C GLN A 30 2.466 -7.270 6.028 1.00 0.24 C ATOM 466 O GLN A 30 2.655 -8.473 5.934 1.00 0.46 O ATOM 467 CB GLN A 30 0.197 -7.074 4.911 1.00 0.42 C ATOM 468 CG GLN A 30 -0.312 -8.525 4.903 1.00 0.54 C ATOM 469 CD GLN A 30 0.468 -9.435 3.955 1.00 2.06 C ATOM 470 OE1 GLN A 30 0.779 -9.056 2.832 1.00 3.28 O ATOM 471 NE2 GLN A 30 0.753 -10.666 4.363 1.00 3.16 N ATOM 0 H GLN A 30 1.092 -4.761 5.447 1.00 0.23 H new ATOM 0 HA GLN A 30 0.608 -7.213 7.005 1.00 0.25 H new ATOM 0 HB2 GLN A 30 -0.657 -6.398 4.871 1.00 0.42 H new ATOM 0 HB3 GLN A 30 0.784 -6.899 4.010 1.00 0.42 H new ATOM 0 HG2 GLN A 30 -0.253 -8.929 5.914 1.00 0.54 H new ATOM 0 HG3 GLN A 30 -1.364 -8.532 4.618 1.00 0.54 H new ATOM 0 HE21 GLN A 30 0.488 -10.967 5.301 1.00 3.16 H new ATOM 0 HE22 GLN A 30 1.237 -11.311 3.739 1.00 3.16 H new ATOM 480 N ALA A 31 3.465 -6.399 6.106 1.00 0.17 N ATOM 481 CA ALA A 31 4.855 -6.763 6.288 1.00 0.25 C ATOM 482 C ALA A 31 5.129 -6.870 7.776 1.00 0.23 C ATOM 483 O ALA A 31 5.612 -7.888 8.242 1.00 0.28 O ATOM 484 CB ALA A 31 5.787 -5.714 5.677 1.00 0.32 C ATOM 0 H ALA A 31 3.320 -5.391 6.042 1.00 0.17 H new ATOM 0 HA ALA A 31 5.042 -7.713 5.788 1.00 0.25 H new ATOM 0 HB1 ALA A 31 6.823 -6.015 5.830 1.00 0.32 H new ATOM 0 HB2 ALA A 31 5.588 -5.628 4.609 1.00 0.32 H new ATOM 0 HB3 ALA A 31 5.615 -4.751 6.157 1.00 0.32 H new ATOM 490 N HIS A 32 4.847 -5.814 8.532 1.00 0.28 N ATOM 491 CA HIS A 32 5.225 -5.668 9.919 1.00 0.36 C ATOM 492 C HIS A 32 4.269 -6.476 10.765 1.00 0.33 C ATOM 493 O HIS A 32 4.715 -7.154 11.676 1.00 0.37 O ATOM 494 CB HIS A 32 5.210 -4.187 10.334 1.00 0.48 C ATOM 495 CG HIS A 32 6.414 -3.741 11.138 1.00 0.63 C ATOM 496 ND1 HIS A 32 6.433 -2.713 12.055 1.00 0.82 N ATOM 497 CD2 HIS A 32 7.690 -4.237 11.059 1.00 1.34 C ATOM 498 CE1 HIS A 32 7.692 -2.606 12.523 1.00 0.78 C ATOM 499 NE2 HIS A 32 8.492 -3.525 11.960 1.00 1.16 N ATOM 0 H HIS A 32 4.329 -5.011 8.175 1.00 0.28 H new ATOM 0 HA HIS A 32 6.241 -6.035 10.065 1.00 0.36 H new ATOM 0 HB2 HIS A 32 5.143 -3.573 9.436 1.00 0.48 H new ATOM 0 HB3 HIS A 32 4.310 -3.997 10.918 1.00 0.48 H new ATOM 0 HD1 HIS A 32 5.638 -2.137 12.330 1.00 0.82 H new ATOM 0 HD2 HIS A 32 8.020 -5.038 10.414 1.00 1.34 H new ATOM 0 HE1 HIS A 32 8.014 -1.878 13.253 1.00 0.78 H new ATOM 507 N SER A 33 2.969 -6.439 10.465 1.00 0.32 N ATOM 508 CA SER A 33 2.033 -7.302 11.173 1.00 0.41 C ATOM 509 C SER A 33 2.386 -8.755 10.889 1.00 0.31 C ATOM 510 O SER A 33 2.488 -9.562 11.809 1.00 0.30 O ATOM 511 CB SER A 33 0.577 -6.994 10.811 1.00 0.53 C ATOM 512 OG SER A 33 -0.308 -7.598 11.731 1.00 0.77 O ATOM 0 H SER A 33 2.552 -5.836 9.755 1.00 0.32 H new ATOM 0 HA SER A 33 2.123 -7.112 12.243 1.00 0.41 H new ATOM 0 HB2 SER A 33 0.420 -5.915 10.803 1.00 0.53 H new ATOM 0 HB3 SER A 33 0.364 -7.354 9.805 1.00 0.53 H new ATOM 0 HG SER A 33 -1.232 -7.387 11.482 1.00 0.77 H new ATOM 518 N ASN A 34 2.593 -9.091 9.615 1.00 0.28 N ATOM 519 CA ASN A 34 2.906 -10.468 9.248 1.00 0.27 C ATOM 520 C ASN A 34 4.219 -10.917 9.869 1.00 0.22 C ATOM 521 O ASN A 34 4.331 -12.051 10.296 1.00 0.29 O ATOM 522 CB ASN A 34 2.967 -10.644 7.736 1.00 0.38 C ATOM 523 CG ASN A 34 3.174 -12.103 7.363 1.00 0.72 C ATOM 524 OD1 ASN A 34 2.338 -12.941 7.672 1.00 1.05 O ATOM 525 ND2 ASN A 34 4.265 -12.429 6.683 1.00 1.40 N ATOM 0 H ASN A 34 2.550 -8.438 8.832 1.00 0.28 H new ATOM 0 HA ASN A 34 2.100 -11.091 9.637 1.00 0.27 H new ATOM 0 HB2 ASN A 34 2.044 -10.278 7.287 1.00 0.38 H new ATOM 0 HB3 ASN A 34 3.780 -10.043 7.329 1.00 0.38 H new ATOM 0 HD21 ASN A 34 4.422 -13.398 6.405 1.00 1.40 H new ATOM 0 HD22 ASN A 34 4.947 -11.711 6.438 1.00 1.40 H new ATOM 532 N ARG A 35 5.218 -10.041 9.926 1.00 0.21 N ATOM 533 CA ARG A 35 6.530 -10.314 10.465 1.00 0.32 C ATOM 534 C ARG A 35 6.426 -10.410 11.965 1.00 0.33 C ATOM 535 O ARG A 35 7.200 -11.132 12.550 1.00 0.40 O ATOM 536 CB ARG A 35 7.550 -9.228 10.081 1.00 0.43 C ATOM 537 CG ARG A 35 9.002 -9.602 10.436 1.00 1.41 C ATOM 538 CD ARG A 35 9.857 -8.354 10.674 1.00 1.92 C ATOM 539 NE ARG A 35 9.562 -7.751 11.984 1.00 2.91 N ATOM 540 CZ ARG A 35 9.812 -6.481 12.322 1.00 3.75 C ATOM 541 NH1 ARG A 35 10.468 -5.680 11.483 1.00 3.59 N ATOM 542 NH2 ARG A 35 9.386 -6.000 13.488 1.00 5.36 N ATOM 0 H ARG A 35 5.123 -9.085 9.582 1.00 0.21 H new ATOM 0 HA ARG A 35 6.886 -11.254 10.043 1.00 0.32 H new ATOM 0 HB2 ARG A 35 7.483 -9.039 9.010 1.00 0.43 H new ATOM 0 HB3 ARG A 35 7.288 -8.298 10.586 1.00 0.43 H new ATOM 0 HG2 ARG A 35 9.011 -10.227 11.329 1.00 1.41 H new ATOM 0 HG3 ARG A 35 9.435 -10.193 9.629 1.00 1.41 H new ATOM 0 HD2 ARG A 35 10.913 -8.618 10.621 1.00 1.92 H new ATOM 0 HD3 ARG A 35 9.670 -7.626 9.885 1.00 1.92 H new ATOM 0 HE ARG A 35 9.133 -8.349 12.690 1.00 2.91 H new ATOM 0 HH11 ARG A 35 10.781 -6.035 10.579 1.00 3.59 H new ATOM 0 HH12 ARG A 35 10.657 -4.712 11.744 1.00 3.59 H new ATOM 0 HH21 ARG A 35 8.866 -6.601 14.128 1.00 5.36 H new ATOM 0 HH22 ARG A 35 9.579 -5.031 13.741 1.00 5.36 H new ATOM 556 N LYS A 36 5.540 -9.681 12.635 1.00 0.35 N ATOM 557 CA LYS A 36 5.491 -9.772 14.089 1.00 0.47 C ATOM 558 C LYS A 36 4.824 -11.078 14.506 1.00 0.35 C ATOM 559 O LYS A 36 5.260 -11.748 15.435 1.00 0.39 O ATOM 560 CB LYS A 36 4.872 -8.522 14.709 1.00 0.72 C ATOM 561 CG LYS A 36 5.665 -8.076 15.952 1.00 1.00 C ATOM 562 CD LYS A 36 5.571 -6.573 16.258 1.00 1.93 C ATOM 563 CE LYS A 36 4.380 -6.224 17.155 1.00 1.85 C ATOM 564 NZ LYS A 36 4.493 -4.846 17.685 1.00 2.83 N ATOM 0 H LYS A 36 4.867 -9.041 12.212 1.00 0.35 H new ATOM 0 HA LYS A 36 6.505 -9.803 14.487 1.00 0.47 H new ATOM 0 HB2 LYS A 36 4.856 -7.717 13.975 1.00 0.72 H new ATOM 0 HB3 LYS A 36 3.837 -8.722 14.985 1.00 0.72 H new ATOM 0 HG2 LYS A 36 5.306 -8.634 16.817 1.00 1.00 H new ATOM 0 HG3 LYS A 36 6.713 -8.342 15.814 1.00 1.00 H new ATOM 0 HD2 LYS A 36 6.492 -6.247 16.741 1.00 1.93 H new ATOM 0 HD3 LYS A 36 5.489 -6.021 15.322 1.00 1.93 H new ATOM 0 HE2 LYS A 36 3.454 -6.324 16.589 1.00 1.85 H new ATOM 0 HE3 LYS A 36 4.325 -6.931 17.983 1.00 1.85 H new ATOM 0 HZ1 LYS A 36 3.672 -4.638 18.289 1.00 2.83 H new ATOM 0 HZ2 LYS A 36 5.365 -4.760 18.245 1.00 2.83 H new ATOM 0 HZ3 LYS A 36 4.521 -4.171 16.894 1.00 2.83 H new ATOM 578 N LEU A 37 3.772 -11.452 13.781 1.00 0.32 N ATOM 579 CA LEU A 37 3.053 -12.698 13.953 1.00 0.34 C ATOM 580 C LEU A 37 3.956 -13.889 13.632 1.00 0.28 C ATOM 581 O LEU A 37 4.065 -14.841 14.398 1.00 0.37 O ATOM 582 CB LEU A 37 1.822 -12.612 13.035 1.00 0.51 C ATOM 583 CG LEU A 37 1.071 -13.930 12.866 1.00 1.64 C ATOM 584 CD1 LEU A 37 0.518 -14.445 14.196 1.00 2.58 C ATOM 585 CD2 LEU A 37 -0.083 -13.729 11.879 1.00 2.41 C ATOM 0 H LEU A 37 3.389 -10.872 13.034 1.00 0.32 H new ATOM 0 HA LEU A 37 2.734 -12.850 14.984 1.00 0.34 H new ATOM 0 HB2 LEU A 37 1.136 -11.865 13.435 1.00 0.51 H new ATOM 0 HB3 LEU A 37 2.139 -12.260 12.054 1.00 0.51 H new ATOM 0 HG LEU A 37 1.774 -14.672 12.487 1.00 1.64 H new ATOM 0 HD11 LEU A 37 -0.009 -15.385 14.031 1.00 2.58 H new ATOM 0 HD12 LEU A 37 1.340 -14.607 14.893 1.00 2.58 H new ATOM 0 HD13 LEU A 37 -0.171 -13.710 14.612 1.00 2.58 H new ATOM 0 HD21 LEU A 37 -0.623 -14.668 11.755 1.00 2.41 H new ATOM 0 HD22 LEU A 37 -0.762 -12.968 12.263 1.00 2.41 H new ATOM 0 HD23 LEU A 37 0.314 -13.408 10.916 1.00 2.41 H new ATOM 597 N MET A 38 4.607 -13.830 12.479 1.00 0.21 N ATOM 598 CA MET A 38 5.455 -14.882 11.947 1.00 0.32 C ATOM 599 C MET A 38 6.731 -14.972 12.757 1.00 0.35 C ATOM 600 O MET A 38 7.227 -16.065 12.990 1.00 0.44 O ATOM 601 CB MET A 38 5.756 -14.582 10.483 1.00 0.43 C ATOM 602 CG MET A 38 6.628 -15.639 9.801 1.00 0.62 C ATOM 603 SD MET A 38 8.286 -15.039 9.380 1.00 1.75 S ATOM 604 CE MET A 38 8.942 -16.522 8.578 1.00 2.07 C ATOM 0 H MET A 38 4.556 -13.016 11.867 1.00 0.21 H new ATOM 0 HA MET A 38 4.946 -15.844 12.013 1.00 0.32 H new ATOM 0 HB2 MET A 38 4.815 -14.495 9.939 1.00 0.43 H new ATOM 0 HB3 MET A 38 6.254 -13.615 10.415 1.00 0.43 H new ATOM 0 HG2 MET A 38 6.718 -16.504 10.458 1.00 0.62 H new ATOM 0 HG3 MET A 38 6.131 -15.979 8.893 1.00 0.62 H new ATOM 0 HE1 MET A 38 9.965 -16.336 8.250 1.00 2.07 H new ATOM 0 HE2 MET A 38 8.932 -17.352 9.284 1.00 2.07 H new ATOM 0 HE3 MET A 38 8.324 -16.773 7.715 1.00 2.07 H new ATOM 614 N GLU A 39 7.222 -13.831 13.241 1.00 0.35 N ATOM 615 CA GLU A 39 8.356 -13.835 14.167 1.00 0.46 C ATOM 616 C GLU A 39 8.007 -14.681 15.392 1.00 0.48 C ATOM 617 O GLU A 39 8.869 -15.338 15.970 1.00 0.63 O ATOM 618 CB GLU A 39 8.727 -12.399 14.562 1.00 0.58 C ATOM 619 CG GLU A 39 9.814 -12.262 15.637 1.00 0.88 C ATOM 620 CD GLU A 39 11.193 -12.735 15.167 1.00 2.76 C ATOM 621 OE1 GLU A 39 11.322 -13.063 13.966 1.00 4.15 O ATOM 622 OE2 GLU A 39 12.117 -12.707 16.009 1.00 3.70 O ATOM 0 H GLU A 39 6.860 -12.905 13.012 1.00 0.35 H new ATOM 0 HA GLU A 39 9.226 -14.275 13.680 1.00 0.46 H new ATOM 0 HB2 GLU A 39 9.058 -11.870 13.668 1.00 0.58 H new ATOM 0 HB3 GLU A 39 7.827 -11.895 14.916 1.00 0.58 H new ATOM 0 HG2 GLU A 39 9.881 -11.219 15.945 1.00 0.88 H new ATOM 0 HG3 GLU A 39 9.521 -12.836 16.516 1.00 0.88 H new ATOM 629 N ILE A 40 6.732 -14.679 15.791 1.00 0.38 N ATOM 630 CA ILE A 40 6.298 -15.483 16.924 1.00 0.42 C ATOM 631 C ILE A 40 6.190 -16.953 16.530 1.00 0.45 C ATOM 632 O ILE A 40 6.481 -17.831 17.341 1.00 0.63 O ATOM 633 CB ILE A 40 5.009 -14.899 17.540 1.00 0.49 C ATOM 634 CG1 ILE A 40 5.358 -14.247 18.889 1.00 0.75 C ATOM 635 CG2 ILE A 40 3.850 -15.890 17.728 1.00 0.63 C ATOM 636 CD1 ILE A 40 6.022 -15.216 19.882 1.00 0.96 C ATOM 0 H ILE A 40 5.993 -14.134 15.348 1.00 0.38 H new ATOM 0 HA ILE A 40 7.050 -15.443 17.712 1.00 0.42 H new ATOM 0 HB ILE A 40 4.637 -14.175 16.815 1.00 0.49 H new ATOM 0 HG12 ILE A 40 6.026 -13.403 18.714 1.00 0.75 H new ATOM 0 HG13 ILE A 40 4.448 -13.846 19.337 1.00 0.75 H new ATOM 0 HG21 ILE A 40 2.997 -15.373 18.167 1.00 0.63 H new ATOM 0 HG22 ILE A 40 3.565 -16.304 16.761 1.00 0.63 H new ATOM 0 HG23 ILE A 40 4.165 -16.697 18.389 1.00 0.63 H new ATOM 0 HD11 ILE A 40 6.241 -14.691 20.812 1.00 0.96 H new ATOM 0 HD12 ILE A 40 5.347 -16.047 20.085 1.00 0.96 H new ATOM 0 HD13 ILE A 40 6.949 -15.597 19.454 1.00 0.96 H new ATOM 648 N ILE A 41 5.782 -17.241 15.294 1.00 0.42 N ATOM 649 CA ILE A 41 5.794 -18.596 14.751 1.00 0.55 C ATOM 650 C ILE A 41 7.228 -18.903 14.288 1.00 0.54 C ATOM 651 O ILE A 41 7.496 -19.140 13.114 1.00 0.82 O ATOM 652 CB ILE A 41 4.723 -18.743 13.646 1.00 0.78 C ATOM 653 CG1 ILE A 41 3.325 -18.398 14.205 1.00 2.11 C ATOM 654 CG2 ILE A 41 4.667 -20.183 13.097 1.00 1.56 C ATOM 655 CD1 ILE A 41 2.307 -18.059 13.111 1.00 3.27 C ATOM 0 H ILE A 41 5.434 -16.539 14.641 1.00 0.42 H new ATOM 0 HA ILE A 41 5.523 -19.337 15.504 1.00 0.55 H new ATOM 0 HB ILE A 41 5.000 -18.058 12.844 1.00 0.78 H new ATOM 0 HG12 ILE A 41 2.955 -19.241 14.788 1.00 2.11 H new ATOM 0 HG13 ILE A 41 3.412 -17.552 14.887 1.00 2.11 H new ATOM 0 HG21 ILE A 41 3.903 -20.248 12.322 1.00 1.56 H new ATOM 0 HG22 ILE A 41 5.636 -20.449 12.674 1.00 1.56 H new ATOM 0 HG23 ILE A 41 4.423 -20.872 13.906 1.00 1.56 H new ATOM 0 HD11 ILE A 41 1.345 -17.826 13.568 1.00 3.27 H new ATOM 0 HD12 ILE A 41 2.657 -17.197 12.543 1.00 3.27 H new ATOM 0 HD13 ILE A 41 2.193 -18.912 12.443 1.00 3.27 H new