USER MOD reduce.3.24.130724 H: found=0, std=0, add=324, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 325 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 21 MET CE :methyl -115:sc= -2 (180deg=-0.184) USER MOD Set 1.2: A 47 MET CE :methyl -163:sc= -4.87! (180deg=-4.34!) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 GLN : amide:sc= -0.216 K(o=-0.22,f=-0.96) USER MOD Single : A 29 THR OG1 : rot -13:sc= 0.148 USER MOD Single : A 31 MET CE :methyl -155:sc= -4.85! (180deg=-6!) USER MOD Single : A 43 LYS NZ :NH3+ -159:sc= -0.059 (180deg=-0.367) USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 ASN :FLIP amide:sc= -0.7 F(o=-4.3!,f=-0.7) USER MOD Single : A 46 ASN : amide:sc= 0 X(o=0,f=-0.037) USER MOD Single : A 48 ASN : amide:sc= -1.37 K(o=-1.4,f=-3.6!) USER MOD Single : A 51 GLN : amide:sc= 0 X(o=0,f=-0.036) USER MOD Single : A 53 MET CE :methyl -137:sc= 0 (180deg=-0.754) USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 210 N ALA A 18 16.616 3.578 3.333 1.00 0.00 N ATOM 211 CA ALA A 18 15.631 4.482 3.913 1.00 0.00 C ATOM 212 C ALA A 18 14.955 5.323 2.835 1.00 0.00 C ATOM 213 O ALA A 18 13.737 5.269 2.666 1.00 0.00 O ATOM 214 CB ALA A 18 16.286 5.380 4.952 1.00 0.00 C ATOM 0 HA ALA A 18 14.865 3.880 4.401 1.00 0.00 H new ATOM 0 HB1 ALA A 18 15.539 6.050 5.377 1.00 0.00 H new ATOM 0 HB2 ALA A 18 16.716 4.767 5.744 1.00 0.00 H new ATOM 0 HB3 ALA A 18 17.074 5.968 4.480 1.00 0.00 H new ATOM 220 N TRP A 19 15.753 6.098 2.111 1.00 0.00 N ATOM 221 CA TRP A 19 15.230 6.951 1.049 1.00 0.00 C ATOM 222 C TRP A 19 14.557 6.119 -0.037 1.00 0.00 C ATOM 223 O TRP A 19 13.575 6.550 -0.642 1.00 0.00 O ATOM 224 CB TRP A 19 16.355 7.791 0.441 1.00 0.00 C ATOM 225 CG TRP A 19 17.179 7.042 -0.563 1.00 0.00 C ATOM 226 CD1 TRP A 19 18.443 6.557 -0.387 1.00 0.00 C ATOM 227 CD2 TRP A 19 16.796 6.696 -1.898 1.00 0.00 C ATOM 228 NE1 TRP A 19 18.870 5.930 -1.533 1.00 0.00 N ATOM 229 CE2 TRP A 19 17.877 6.001 -2.475 1.00 0.00 C ATOM 230 CE3 TRP A 19 15.645 6.904 -2.663 1.00 0.00 C ATOM 231 CZ2 TRP A 19 17.839 5.515 -3.779 1.00 0.00 C ATOM 232 CZ3 TRP A 19 15.609 6.422 -3.957 1.00 0.00 C ATOM 233 CH2 TRP A 19 16.699 5.733 -4.504 1.00 0.00 C ATOM 0 H TRP A 19 16.763 6.154 2.239 1.00 0.00 H new ATOM 0 HA TRP A 19 14.484 7.615 1.485 1.00 0.00 H new ATOM 0 HB2 TRP A 19 15.924 8.671 -0.037 1.00 0.00 H new ATOM 0 HB3 TRP A 19 17.005 8.148 1.240 1.00 0.00 H new ATOM 0 HD1 TRP A 19 19.022 6.652 0.520 1.00 0.00 H new ATOM 0 HE1 TRP A 19 19.778 5.484 -1.662 1.00 0.00 H new ATOM 0 HE3 TRP A 19 14.799 7.432 -2.250 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 18.679 4.985 -4.203 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 14.725 6.579 -4.557 1.00 0.00 H new ATOM 0 HH2 TRP A 19 16.639 5.367 -5.518 1.00 0.00 H new ATOM 244 N ILE A 20 15.091 4.926 -0.278 1.00 0.00 N ATOM 245 CA ILE A 20 14.539 4.034 -1.290 1.00 0.00 C ATOM 246 C ILE A 20 13.119 3.608 -0.933 1.00 0.00 C ATOM 247 O ILE A 20 12.223 3.630 -1.777 1.00 0.00 O ATOM 248 CB ILE A 20 15.411 2.776 -1.466 1.00 0.00 C ATOM 249 CG1 ILE A 20 16.754 3.145 -2.098 1.00 0.00 C ATOM 250 CG2 ILE A 20 14.685 1.744 -2.316 1.00 0.00 C ATOM 251 CD1 ILE A 20 17.693 1.968 -2.253 1.00 0.00 C ATOM 0 H ILE A 20 15.904 4.555 0.213 1.00 0.00 H new ATOM 0 HA ILE A 20 14.524 4.591 -2.227 1.00 0.00 H new ATOM 0 HB ILE A 20 15.600 2.342 -0.484 1.00 0.00 H new ATOM 0 HG12 ILE A 20 16.576 3.589 -3.078 1.00 0.00 H new ATOM 0 HG13 ILE A 20 17.237 3.907 -1.486 1.00 0.00 H new ATOM 0 HG21 ILE A 20 15.313 0.861 -2.432 1.00 0.00 H new ATOM 0 HG22 ILE A 20 13.751 1.464 -1.829 1.00 0.00 H new ATOM 0 HG23 ILE A 20 14.470 2.167 -3.297 1.00 0.00 H new ATOM 0 HD11 ILE A 20 18.625 2.304 -2.708 1.00 0.00 H new ATOM 0 HD12 ILE A 20 17.901 1.537 -1.274 1.00 0.00 H new ATOM 0 HD13 ILE A 20 17.230 1.214 -2.890 1.00 0.00 H new ATOM 263 N MET A 21 12.921 3.224 0.324 1.00 0.00 N ATOM 264 CA MET A 21 11.608 2.796 0.793 1.00 0.00 C ATOM 265 C MET A 21 10.503 3.627 0.149 1.00 0.00 C ATOM 266 O MET A 21 9.477 3.093 -0.273 1.00 0.00 O ATOM 267 CB MET A 21 11.525 2.911 2.317 1.00 0.00 C ATOM 268 CG MET A 21 10.101 2.926 2.848 1.00 0.00 C ATOM 269 SD MET A 21 9.092 1.595 2.171 1.00 0.00 S ATOM 270 CE MET A 21 9.902 0.162 2.878 1.00 0.00 C ATOM 0 H MET A 21 13.652 3.200 1.035 1.00 0.00 H new ATOM 0 HA MET A 21 11.469 1.754 0.506 1.00 0.00 H new ATOM 0 HB2 MET A 21 12.063 2.076 2.766 1.00 0.00 H new ATOM 0 HB3 MET A 21 12.031 3.823 2.633 1.00 0.00 H new ATOM 0 HG2 MET A 21 10.122 2.844 3.935 1.00 0.00 H new ATOM 0 HG3 MET A 21 9.639 3.884 2.610 1.00 0.00 H new ATOM 0 HE1 MET A 21 10.343 -0.437 2.081 1.00 0.00 H new ATOM 0 HE2 MET A 21 10.685 0.488 3.562 1.00 0.00 H new ATOM 0 HE3 MET A 21 9.172 -0.438 3.421 1.00 0.00 H new ATOM 280 N SER A 22 10.719 4.936 0.075 1.00 0.00 N ATOM 281 CA SER A 22 9.739 5.841 -0.514 1.00 0.00 C ATOM 282 C SER A 22 9.412 5.429 -1.946 1.00 0.00 C ATOM 283 O SER A 22 8.245 5.310 -2.318 1.00 0.00 O ATOM 284 CB SER A 22 10.263 7.279 -0.492 1.00 0.00 C ATOM 285 OG SER A 22 10.058 7.876 0.776 1.00 0.00 O ATOM 0 H SER A 22 11.564 5.394 0.416 1.00 0.00 H new ATOM 0 HA SER A 22 8.826 5.785 0.080 1.00 0.00 H new ATOM 0 HB2 SER A 22 11.326 7.286 -0.733 1.00 0.00 H new ATOM 0 HB3 SER A 22 9.758 7.865 -1.260 1.00 0.00 H new ATOM 0 HG SER A 22 10.403 8.793 0.765 1.00 0.00 H new ATOM 291 N ARG A 23 10.452 5.213 -2.745 1.00 0.00 N ATOM 292 CA ARG A 23 10.277 4.816 -4.137 1.00 0.00 C ATOM 293 C ARG A 23 9.085 3.874 -4.288 1.00 0.00 C ATOM 294 O ARG A 23 8.135 4.169 -5.014 1.00 0.00 O ATOM 295 CB ARG A 23 11.545 4.139 -4.660 1.00 0.00 C ATOM 296 CG ARG A 23 12.692 5.104 -4.909 1.00 0.00 C ATOM 297 CD ARG A 23 13.620 4.596 -6.001 1.00 0.00 C ATOM 298 NE ARG A 23 13.022 4.718 -7.328 1.00 0.00 N ATOM 299 CZ ARG A 23 13.649 4.384 -8.451 1.00 0.00 C ATOM 300 NH1 ARG A 23 14.886 3.910 -8.407 1.00 0.00 N ATOM 301 NH2 ARG A 23 13.038 4.524 -9.620 1.00 0.00 N ATOM 0 H ARG A 23 11.425 5.306 -2.452 1.00 0.00 H new ATOM 0 HA ARG A 23 10.085 5.714 -4.723 1.00 0.00 H new ATOM 0 HB2 ARG A 23 11.866 3.384 -3.942 1.00 0.00 H new ATOM 0 HB3 ARG A 23 11.312 3.618 -5.588 1.00 0.00 H new ATOM 0 HG2 ARG A 23 12.294 6.078 -5.192 1.00 0.00 H new ATOM 0 HG3 ARG A 23 13.256 5.246 -3.987 1.00 0.00 H new ATOM 0 HD2 ARG A 23 14.555 5.156 -5.972 1.00 0.00 H new ATOM 0 HD3 ARG A 23 13.868 3.552 -5.810 1.00 0.00 H new ATOM 0 HE ARG A 23 12.071 5.080 -7.396 1.00 0.00 H new ATOM 0 HH11 ARG A 23 15.359 3.801 -7.510 1.00 0.00 H new ATOM 0 HH12 ARG A 23 15.365 3.654 -9.270 1.00 0.00 H new ATOM 0 HH21 ARG A 23 12.086 4.888 -9.657 1.00 0.00 H new ATOM 0 HH22 ARG A 23 13.520 4.267 -10.481 1.00 0.00 H new ATOM 315 N LEU A 24 9.143 2.741 -3.598 1.00 0.00 N ATOM 316 CA LEU A 24 8.069 1.755 -3.655 1.00 0.00 C ATOM 317 C LEU A 24 6.745 2.365 -3.205 1.00 0.00 C ATOM 318 O LEU A 24 5.692 2.075 -3.774 1.00 0.00 O ATOM 319 CB LEU A 24 8.411 0.548 -2.779 1.00 0.00 C ATOM 320 CG LEU A 24 9.790 -0.073 -3.000 1.00 0.00 C ATOM 321 CD1 LEU A 24 10.144 -1.009 -1.856 1.00 0.00 C ATOM 322 CD2 LEU A 24 9.835 -0.812 -4.330 1.00 0.00 C ATOM 0 H LEU A 24 9.922 2.482 -2.993 1.00 0.00 H new ATOM 0 HA LEU A 24 7.964 1.428 -4.689 1.00 0.00 H new ATOM 0 HB2 LEU A 24 8.334 0.849 -1.734 1.00 0.00 H new ATOM 0 HB3 LEU A 24 7.657 -0.222 -2.946 1.00 0.00 H new ATOM 0 HG LEU A 24 10.528 0.729 -3.027 1.00 0.00 H new ATOM 0 HD11 LEU A 24 11.129 -1.441 -2.031 1.00 0.00 H new ATOM 0 HD12 LEU A 24 10.154 -0.451 -0.919 1.00 0.00 H new ATOM 0 HD13 LEU A 24 9.403 -1.806 -1.796 1.00 0.00 H new ATOM 0 HD21 LEU A 24 10.824 -1.248 -4.471 1.00 0.00 H new ATOM 0 HD22 LEU A 24 9.086 -1.604 -4.332 1.00 0.00 H new ATOM 0 HD23 LEU A 24 9.627 -0.114 -5.141 1.00 0.00 H new ATOM 334 N ILE A 25 6.807 3.213 -2.184 1.00 0.00 N ATOM 335 CA ILE A 25 5.614 3.866 -1.661 1.00 0.00 C ATOM 336 C ILE A 25 4.941 4.719 -2.731 1.00 0.00 C ATOM 337 O ILE A 25 3.743 4.587 -2.985 1.00 0.00 O ATOM 338 CB ILE A 25 5.944 4.753 -0.446 1.00 0.00 C ATOM 339 CG1 ILE A 25 6.668 3.937 0.626 1.00 0.00 C ATOM 340 CG2 ILE A 25 4.674 5.372 0.119 1.00 0.00 C ATOM 341 CD1 ILE A 25 5.734 3.172 1.537 1.00 0.00 C ATOM 0 H ILE A 25 7.671 3.464 -1.703 1.00 0.00 H new ATOM 0 HA ILE A 25 4.933 3.075 -1.348 1.00 0.00 H new ATOM 0 HB ILE A 25 6.603 5.558 -0.771 1.00 0.00 H new ATOM 0 HG12 ILE A 25 7.345 3.234 0.140 1.00 0.00 H new ATOM 0 HG13 ILE A 25 7.282 4.607 1.228 1.00 0.00 H new ATOM 0 HG21 ILE A 25 4.924 5.996 0.977 1.00 0.00 H new ATOM 0 HG22 ILE A 25 4.195 5.983 -0.646 1.00 0.00 H new ATOM 0 HG23 ILE A 25 3.992 4.581 0.432 1.00 0.00 H new ATOM 0 HD11 ILE A 25 6.317 2.617 2.272 1.00 0.00 H new ATOM 0 HD12 ILE A 25 5.073 3.871 2.050 1.00 0.00 H new ATOM 0 HD13 ILE A 25 5.138 2.477 0.946 1.00 0.00 H new ATOM 353 N LYS A 26 5.719 5.595 -3.358 1.00 0.00 N ATOM 354 CA LYS A 26 5.201 6.469 -4.404 1.00 0.00 C ATOM 355 C LYS A 26 4.241 5.714 -5.318 1.00 0.00 C ATOM 356 O LYS A 26 3.066 6.066 -5.424 1.00 0.00 O ATOM 357 CB LYS A 26 6.352 7.051 -5.227 1.00 0.00 C ATOM 358 CG LYS A 26 5.981 8.315 -5.983 1.00 0.00 C ATOM 359 CD LYS A 26 6.947 8.587 -7.124 1.00 0.00 C ATOM 360 CE LYS A 26 6.536 9.815 -7.922 1.00 0.00 C ATOM 361 NZ LYS A 26 7.194 9.855 -9.257 1.00 0.00 N ATOM 0 H LYS A 26 6.712 5.719 -3.160 1.00 0.00 H new ATOM 0 HA LYS A 26 4.656 7.283 -3.926 1.00 0.00 H new ATOM 0 HB2 LYS A 26 7.189 7.267 -4.563 1.00 0.00 H new ATOM 0 HB3 LYS A 26 6.695 6.300 -5.938 1.00 0.00 H new ATOM 0 HG2 LYS A 26 4.969 8.221 -6.377 1.00 0.00 H new ATOM 0 HG3 LYS A 26 5.979 9.162 -5.297 1.00 0.00 H new ATOM 0 HD2 LYS A 26 7.951 8.730 -6.725 1.00 0.00 H new ATOM 0 HD3 LYS A 26 6.986 7.720 -7.783 1.00 0.00 H new ATOM 0 HE2 LYS A 26 5.454 9.819 -8.050 1.00 0.00 H new ATOM 0 HE3 LYS A 26 6.794 10.714 -7.363 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 6.888 10.707 -9.769 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 8.227 9.877 -9.135 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 6.928 9.009 -9.801 1.00 0.00 H new ATOM 375 N GLN A 27 4.748 4.674 -5.973 1.00 0.00 N ATOM 376 CA GLN A 27 3.934 3.870 -6.876 1.00 0.00 C ATOM 377 C GLN A 27 2.541 3.642 -6.297 1.00 0.00 C ATOM 378 O GLN A 27 1.542 3.698 -7.014 1.00 0.00 O ATOM 379 CB GLN A 27 4.612 2.526 -7.148 1.00 0.00 C ATOM 380 CG GLN A 27 5.562 2.554 -8.334 1.00 0.00 C ATOM 381 CD GLN A 27 4.838 2.683 -9.660 1.00 0.00 C ATOM 382 OE1 GLN A 27 4.474 3.783 -10.077 1.00 0.00 O ATOM 383 NE2 GLN A 27 4.625 1.556 -10.330 1.00 0.00 N ATOM 0 H GLN A 27 5.718 4.369 -5.895 1.00 0.00 H new ATOM 0 HA GLN A 27 3.833 4.415 -7.815 1.00 0.00 H new ATOM 0 HB2 GLN A 27 5.163 2.220 -6.259 1.00 0.00 H new ATOM 0 HB3 GLN A 27 3.846 1.771 -7.324 1.00 0.00 H new ATOM 0 HG2 GLN A 27 6.255 3.388 -8.220 1.00 0.00 H new ATOM 0 HG3 GLN A 27 6.159 1.642 -8.338 1.00 0.00 H new ATOM 0 HE21 GLN A 27 4.944 0.666 -9.946 1.00 0.00 H new ATOM 0 HE22 GLN A 27 4.142 1.580 -11.228 1.00 0.00 H new ATOM 392 N LEU A 28 2.483 3.384 -4.995 1.00 0.00 N ATOM 393 CA LEU A 28 1.212 3.147 -4.318 1.00 0.00 C ATOM 394 C LEU A 28 0.467 4.458 -4.084 1.00 0.00 C ATOM 395 O LEU A 28 -0.704 4.591 -4.442 1.00 0.00 O ATOM 396 CB LEU A 28 1.447 2.436 -2.984 1.00 0.00 C ATOM 397 CG LEU A 28 1.455 0.908 -3.031 1.00 0.00 C ATOM 398 CD1 LEU A 28 2.513 0.409 -4.003 1.00 0.00 C ATOM 399 CD2 LEU A 28 1.691 0.333 -1.641 1.00 0.00 C ATOM 0 H LEU A 28 3.301 3.334 -4.387 1.00 0.00 H new ATOM 0 HA LEU A 28 0.600 2.512 -4.959 1.00 0.00 H new ATOM 0 HB2 LEU A 28 2.402 2.772 -2.579 1.00 0.00 H new ATOM 0 HB3 LEU A 28 0.674 2.754 -2.284 1.00 0.00 H new ATOM 0 HG LEU A 28 0.480 0.569 -3.382 1.00 0.00 H new ATOM 0 HD11 LEU A 28 2.504 -0.681 -4.023 1.00 0.00 H new ATOM 0 HD12 LEU A 28 2.300 0.792 -5.001 1.00 0.00 H new ATOM 0 HD13 LEU A 28 3.495 0.758 -3.683 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.694 -0.756 -1.693 1.00 0.00 H new ATOM 0 HD22 LEU A 28 2.652 0.680 -1.262 1.00 0.00 H new ATOM 0 HD23 LEU A 28 0.896 0.662 -0.971 1.00 0.00 H new ATOM 411 N THR A 29 1.154 5.424 -3.484 1.00 0.00 N ATOM 412 CA THR A 29 0.558 6.725 -3.203 1.00 0.00 C ATOM 413 C THR A 29 -0.159 7.277 -4.430 1.00 0.00 C ATOM 414 O THR A 29 -1.071 8.095 -4.311 1.00 0.00 O ATOM 415 CB THR A 29 1.619 7.741 -2.742 1.00 0.00 C ATOM 416 OG1 THR A 29 2.542 8.003 -3.806 1.00 0.00 O ATOM 417 CG2 THR A 29 2.373 7.223 -1.527 1.00 0.00 C ATOM 0 H THR A 29 2.124 5.331 -3.183 1.00 0.00 H new ATOM 0 HA THR A 29 -0.164 6.576 -2.400 1.00 0.00 H new ATOM 0 HB THR A 29 1.110 8.665 -2.467 1.00 0.00 H new ATOM 0 HG1 THR A 29 2.423 7.336 -4.514 1.00 0.00 H new ATOM 0 HG21 THR A 29 3.117 7.958 -1.220 1.00 0.00 H new ATOM 0 HG22 THR A 29 1.672 7.052 -0.710 1.00 0.00 H new ATOM 0 HG23 THR A 29 2.871 6.287 -1.780 1.00 0.00 H new ATOM 425 N ASP A 30 0.258 6.824 -5.607 1.00 0.00 N ATOM 426 CA ASP A 30 -0.346 7.272 -6.856 1.00 0.00 C ATOM 427 C ASP A 30 -1.595 6.457 -7.179 1.00 0.00 C ATOM 428 O ASP A 30 -2.536 6.961 -7.791 1.00 0.00 O ATOM 429 CB ASP A 30 0.660 7.161 -8.003 1.00 0.00 C ATOM 430 CG ASP A 30 0.376 8.146 -9.120 1.00 0.00 C ATOM 431 OD1 ASP A 30 -0.205 9.215 -8.835 1.00 0.00 O ATOM 432 OD2 ASP A 30 0.735 7.849 -10.278 1.00 0.00 O ATOM 0 H ASP A 30 1.012 6.147 -5.722 1.00 0.00 H new ATOM 0 HA ASP A 30 -0.636 8.316 -6.736 1.00 0.00 H new ATOM 0 HB2 ASP A 30 1.665 7.332 -7.618 1.00 0.00 H new ATOM 0 HB3 ASP A 30 0.640 6.147 -8.403 1.00 0.00 H new ATOM 437 N MET A 31 -1.595 5.194 -6.763 1.00 0.00 N ATOM 438 CA MET A 31 -2.729 4.310 -7.007 1.00 0.00 C ATOM 439 C MET A 31 -3.956 4.771 -6.228 1.00 0.00 C ATOM 440 O MET A 31 -4.964 5.163 -6.814 1.00 0.00 O ATOM 441 CB MET A 31 -2.374 2.873 -6.620 1.00 0.00 C ATOM 442 CG MET A 31 -1.362 2.225 -7.551 1.00 0.00 C ATOM 443 SD MET A 31 -1.287 0.434 -7.357 1.00 0.00 S ATOM 444 CE MET A 31 -0.138 0.288 -5.991 1.00 0.00 C ATOM 0 H MET A 31 -0.823 4.761 -6.256 1.00 0.00 H new ATOM 0 HA MET A 31 -2.963 4.345 -8.071 1.00 0.00 H new ATOM 0 HB2 MET A 31 -1.978 2.866 -5.605 1.00 0.00 H new ATOM 0 HB3 MET A 31 -3.284 2.273 -6.611 1.00 0.00 H new ATOM 0 HG2 MET A 31 -1.618 2.464 -8.583 1.00 0.00 H new ATOM 0 HG3 MET A 31 -0.376 2.649 -7.361 1.00 0.00 H new ATOM 0 HE1 MET A 31 0.351 -0.686 -6.029 1.00 0.00 H new ATOM 0 HE2 MET A 31 0.614 1.074 -6.062 1.00 0.00 H new ATOM 0 HE3 MET A 31 -0.678 0.386 -5.049 1.00 0.00 H new ATOM 454 N GLY A 32 -3.864 4.720 -4.903 1.00 0.00 N ATOM 455 CA GLY A 32 -4.974 5.135 -4.065 1.00 0.00 C ATOM 456 C GLY A 32 -4.863 4.604 -2.650 1.00 0.00 C ATOM 457 O GLY A 32 -5.861 4.206 -2.048 1.00 0.00 O ATOM 0 H GLY A 32 -3.040 4.399 -4.394 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -5.018 6.224 -4.039 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -5.908 4.789 -4.507 1.00 0.00 H new ATOM 461 N PHE A 33 -3.646 4.596 -2.117 1.00 0.00 N ATOM 462 CA PHE A 33 -3.407 4.107 -0.763 1.00 0.00 C ATOM 463 C PHE A 33 -2.433 5.016 -0.021 1.00 0.00 C ATOM 464 O PHE A 33 -1.490 5.561 -0.596 1.00 0.00 O ATOM 465 CB PHE A 33 -2.860 2.679 -0.804 1.00 0.00 C ATOM 466 CG PHE A 33 -3.541 1.805 -1.818 1.00 0.00 C ATOM 467 CD1 PHE A 33 -4.900 1.550 -1.732 1.00 0.00 C ATOM 468 CD2 PHE A 33 -2.822 1.237 -2.857 1.00 0.00 C ATOM 469 CE1 PHE A 33 -5.529 0.746 -2.663 1.00 0.00 C ATOM 470 CE2 PHE A 33 -3.445 0.432 -3.792 1.00 0.00 C ATOM 471 CZ PHE A 33 -4.800 0.187 -3.695 1.00 0.00 C ATOM 0 H PHE A 33 -2.810 4.922 -2.601 1.00 0.00 H new ATOM 0 HA PHE A 33 -4.357 4.110 -0.229 1.00 0.00 H new ATOM 0 HB2 PHE A 33 -1.793 2.713 -1.024 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -2.968 2.229 0.183 1.00 0.00 H new ATOM 0 HD1 PHE A 33 -5.475 1.985 -0.928 1.00 0.00 H new ATOM 0 HD2 PHE A 33 -1.762 1.426 -2.937 1.00 0.00 H new ATOM 0 HE1 PHE A 33 -6.589 0.555 -2.584 1.00 0.00 H new ATOM 0 HE2 PHE A 33 -2.873 -0.005 -4.597 1.00 0.00 H new ATOM 0 HZ PHE A 33 -5.290 -0.441 -4.425 1.00 0.00 H new ATOM 481 N PRO A 34 -2.664 5.186 1.290 1.00 0.00 N ATOM 482 CA PRO A 34 -1.818 6.028 2.141 1.00 0.00 C ATOM 483 C PRO A 34 -0.436 5.424 2.363 1.00 0.00 C ATOM 484 O PRO A 34 -0.248 4.215 2.231 1.00 0.00 O ATOM 485 CB PRO A 34 -2.593 6.091 3.459 1.00 0.00 C ATOM 486 CG PRO A 34 -3.414 4.848 3.476 1.00 0.00 C ATOM 487 CD PRO A 34 -3.769 4.567 2.042 1.00 0.00 C ATOM 0 HA PRO A 34 -1.632 7.004 1.693 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -1.918 6.131 4.314 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -3.221 6.981 3.507 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -2.857 4.018 3.910 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -4.311 4.981 4.081 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -3.838 3.497 1.847 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -4.732 5.002 1.773 1.00 0.00 H new ATOM 495 N ARG A 35 0.528 6.274 2.701 1.00 0.00 N ATOM 496 CA ARG A 35 1.894 5.824 2.941 1.00 0.00 C ATOM 497 C ARG A 35 1.980 5.012 4.230 1.00 0.00 C ATOM 498 O ARG A 35 2.858 4.163 4.382 1.00 0.00 O ATOM 499 CB ARG A 35 2.843 7.021 3.015 1.00 0.00 C ATOM 500 CG ARG A 35 2.499 8.003 4.122 1.00 0.00 C ATOM 501 CD ARG A 35 3.048 9.391 3.827 1.00 0.00 C ATOM 502 NE ARG A 35 3.225 10.179 5.043 1.00 0.00 N ATOM 503 CZ ARG A 35 2.224 10.762 5.694 1.00 0.00 C ATOM 504 NH1 ARG A 35 0.981 10.644 5.247 1.00 0.00 N ATOM 505 NH2 ARG A 35 2.465 11.463 6.794 1.00 0.00 N ATOM 0 H ARG A 35 0.388 7.278 2.815 1.00 0.00 H new ATOM 0 HA ARG A 35 2.191 5.185 2.109 1.00 0.00 H new ATOM 0 HB2 ARG A 35 3.860 6.659 3.165 1.00 0.00 H new ATOM 0 HB3 ARG A 35 2.829 7.545 2.059 1.00 0.00 H new ATOM 0 HG2 ARG A 35 1.417 8.056 4.239 1.00 0.00 H new ATOM 0 HG3 ARG A 35 2.905 7.644 5.068 1.00 0.00 H new ATOM 0 HD2 ARG A 35 4.004 9.301 3.311 1.00 0.00 H new ATOM 0 HD3 ARG A 35 2.370 9.913 3.152 1.00 0.00 H new ATOM 0 HE ARG A 35 4.169 10.288 5.413 1.00 0.00 H new ATOM 0 HH11 ARG A 35 0.792 10.105 4.402 1.00 0.00 H new ATOM 0 HH12 ARG A 35 0.214 11.092 5.748 1.00 0.00 H new ATOM 0 HH21 ARG A 35 3.420 11.555 7.141 1.00 0.00 H new ATOM 0 HH22 ARG A 35 1.696 11.910 7.293 1.00 0.00 H new ATOM 519 N GLU A 36 1.064 5.281 5.155 1.00 0.00 N ATOM 520 CA GLU A 36 1.038 4.576 6.431 1.00 0.00 C ATOM 521 C GLU A 36 1.230 3.076 6.228 1.00 0.00 C ATOM 522 O GLU A 36 2.222 2.487 6.658 1.00 0.00 O ATOM 523 CB GLU A 36 -0.283 4.839 7.157 1.00 0.00 C ATOM 524 CG GLU A 36 -0.204 5.965 8.175 1.00 0.00 C ATOM 525 CD GLU A 36 -1.526 6.686 8.351 1.00 0.00 C ATOM 526 OE1 GLU A 36 -1.898 7.473 7.455 1.00 0.00 O ATOM 527 OE2 GLU A 36 -2.190 6.462 9.385 1.00 0.00 O ATOM 0 H GLU A 36 0.331 5.981 5.045 1.00 0.00 H new ATOM 0 HA GLU A 36 1.860 4.950 7.041 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -1.051 5.079 6.421 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -0.599 3.926 7.661 1.00 0.00 H new ATOM 0 HG2 GLU A 36 0.115 5.560 9.135 1.00 0.00 H new ATOM 0 HG3 GLU A 36 0.557 6.680 7.862 1.00 0.00 H new ATOM 534 N PRO A 37 0.257 2.441 5.557 1.00 0.00 N ATOM 535 CA PRO A 37 0.295 1.002 5.282 1.00 0.00 C ATOM 536 C PRO A 37 1.370 0.634 4.265 1.00 0.00 C ATOM 537 O PRO A 37 2.180 -0.262 4.501 1.00 0.00 O ATOM 538 CB PRO A 37 -1.098 0.712 4.715 1.00 0.00 C ATOM 539 CG PRO A 37 -1.551 2.011 4.142 1.00 0.00 C ATOM 540 CD PRO A 37 -0.954 3.080 5.016 1.00 0.00 C ATOM 0 HA PRO A 37 0.537 0.423 6.174 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -1.061 -0.066 3.952 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -1.778 0.364 5.493 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -1.218 2.120 3.110 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -2.639 2.076 4.134 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -0.714 3.978 4.446 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -1.639 3.380 5.809 1.00 0.00 H new ATOM 548 N ALA A 38 1.372 1.332 3.134 1.00 0.00 N ATOM 549 CA ALA A 38 2.350 1.080 2.083 1.00 0.00 C ATOM 550 C ALA A 38 3.744 0.880 2.667 1.00 0.00 C ATOM 551 O ALA A 38 4.589 0.218 2.065 1.00 0.00 O ATOM 552 CB ALA A 38 2.354 2.225 1.081 1.00 0.00 C ATOM 0 H ALA A 38 0.707 2.076 2.922 1.00 0.00 H new ATOM 0 HA ALA A 38 2.066 0.162 1.568 1.00 0.00 H new ATOM 0 HB1 ALA A 38 3.089 2.024 0.302 1.00 0.00 H new ATOM 0 HB2 ALA A 38 1.365 2.319 0.632 1.00 0.00 H new ATOM 0 HB3 ALA A 38 2.611 3.154 1.591 1.00 0.00 H new ATOM 558 N GLU A 39 3.977 1.456 3.841 1.00 0.00 N ATOM 559 CA GLU A 39 5.271 1.341 4.505 1.00 0.00 C ATOM 560 C GLU A 39 5.349 0.057 5.325 1.00 0.00 C ATOM 561 O GLU A 39 6.195 -0.801 5.074 1.00 0.00 O ATOM 562 CB GLU A 39 5.515 2.552 5.408 1.00 0.00 C ATOM 563 CG GLU A 39 6.837 2.496 6.156 1.00 0.00 C ATOM 564 CD GLU A 39 6.748 1.689 7.437 1.00 0.00 C ATOM 565 OE1 GLU A 39 5.642 1.607 8.010 1.00 0.00 O ATOM 566 OE2 GLU A 39 7.785 1.141 7.866 1.00 0.00 O ATOM 0 H GLU A 39 3.288 2.007 4.353 1.00 0.00 H new ATOM 0 HA GLU A 39 6.044 1.308 3.737 1.00 0.00 H new ATOM 0 HB2 GLU A 39 5.488 3.458 4.802 1.00 0.00 H new ATOM 0 HB3 GLU A 39 4.702 2.627 6.130 1.00 0.00 H new ATOM 0 HG2 GLU A 39 7.598 2.061 5.509 1.00 0.00 H new ATOM 0 HG3 GLU A 39 7.160 3.510 6.391 1.00 0.00 H new ATOM 573 N GLU A 40 4.462 -0.066 6.307 1.00 0.00 N ATOM 574 CA GLU A 40 4.432 -1.245 7.165 1.00 0.00 C ATOM 575 C GLU A 40 4.404 -2.524 6.333 1.00 0.00 C ATOM 576 O GLU A 40 5.150 -3.466 6.597 1.00 0.00 O ATOM 577 CB GLU A 40 3.214 -1.199 8.090 1.00 0.00 C ATOM 578 CG GLU A 40 1.933 -1.687 7.435 1.00 0.00 C ATOM 579 CD GLU A 40 0.729 -1.574 8.350 1.00 0.00 C ATOM 580 OE1 GLU A 40 0.402 -0.443 8.765 1.00 0.00 O ATOM 581 OE2 GLU A 40 0.114 -2.619 8.652 1.00 0.00 O ATOM 0 H GLU A 40 3.755 0.635 6.528 1.00 0.00 H new ATOM 0 HA GLU A 40 5.339 -1.245 7.769 1.00 0.00 H new ATOM 0 HB2 GLU A 40 3.415 -1.807 8.972 1.00 0.00 H new ATOM 0 HB3 GLU A 40 3.069 -0.175 8.435 1.00 0.00 H new ATOM 0 HG2 GLU A 40 1.751 -1.110 6.528 1.00 0.00 H new ATOM 0 HG3 GLU A 40 2.058 -2.727 7.132 1.00 0.00 H new ATOM 588 N ALA A 41 3.537 -2.548 5.325 1.00 0.00 N ATOM 589 CA ALA A 41 3.412 -3.709 4.453 1.00 0.00 C ATOM 590 C ALA A 41 4.764 -4.105 3.869 1.00 0.00 C ATOM 591 O ALA A 41 5.311 -5.157 4.200 1.00 0.00 O ATOM 592 CB ALA A 41 2.415 -3.427 3.339 1.00 0.00 C ATOM 0 H ALA A 41 2.911 -1.777 5.093 1.00 0.00 H new ATOM 0 HA ALA A 41 3.046 -4.544 5.050 1.00 0.00 H new ATOM 0 HB1 ALA A 41 2.331 -4.303 2.695 1.00 0.00 H new ATOM 0 HB2 ALA A 41 1.441 -3.200 3.772 1.00 0.00 H new ATOM 0 HB3 ALA A 41 2.758 -2.576 2.751 1.00 0.00 H new ATOM 598 N LEU A 42 5.297 -3.256 2.997 1.00 0.00 N ATOM 599 CA LEU A 42 6.586 -3.517 2.365 1.00 0.00 C ATOM 600 C LEU A 42 7.563 -4.138 3.358 1.00 0.00 C ATOM 601 O LEU A 42 8.095 -5.224 3.126 1.00 0.00 O ATOM 602 CB LEU A 42 7.170 -2.222 1.798 1.00 0.00 C ATOM 603 CG LEU A 42 6.417 -1.606 0.619 1.00 0.00 C ATOM 604 CD1 LEU A 42 6.960 -0.221 0.304 1.00 0.00 C ATOM 605 CD2 LEU A 42 6.509 -2.507 -0.603 1.00 0.00 C ATOM 0 H LEU A 42 4.857 -2.381 2.711 1.00 0.00 H new ATOM 0 HA LEU A 42 6.427 -4.223 1.550 1.00 0.00 H new ATOM 0 HB2 LEU A 42 7.214 -1.485 2.600 1.00 0.00 H new ATOM 0 HB3 LEU A 42 8.196 -2.416 1.486 1.00 0.00 H new ATOM 0 HG LEU A 42 5.367 -1.508 0.895 1.00 0.00 H new ATOM 0 HD11 LEU A 42 6.412 0.202 -0.538 1.00 0.00 H new ATOM 0 HD12 LEU A 42 6.841 0.423 1.175 1.00 0.00 H new ATOM 0 HD13 LEU A 42 8.017 -0.294 0.049 1.00 0.00 H new ATOM 0 HD21 LEU A 42 5.967 -2.052 -1.432 1.00 0.00 H new ATOM 0 HD22 LEU A 42 7.555 -2.637 -0.881 1.00 0.00 H new ATOM 0 HD23 LEU A 42 6.071 -3.478 -0.373 1.00 0.00 H new ATOM 617 N LYS A 43 7.794 -3.442 4.466 1.00 0.00 N ATOM 618 CA LYS A 43 8.705 -3.925 5.497 1.00 0.00 C ATOM 619 C LYS A 43 8.508 -5.418 5.741 1.00 0.00 C ATOM 620 O LYS A 43 9.471 -6.154 5.955 1.00 0.00 O ATOM 621 CB LYS A 43 8.489 -3.152 6.800 1.00 0.00 C ATOM 622 CG LYS A 43 8.891 -1.690 6.713 1.00 0.00 C ATOM 623 CD LYS A 43 10.402 -1.526 6.723 1.00 0.00 C ATOM 624 CE LYS A 43 10.958 -1.569 8.138 1.00 0.00 C ATOM 625 NZ LYS A 43 10.547 -0.377 8.932 1.00 0.00 N ATOM 0 H LYS A 43 7.363 -2.541 4.673 1.00 0.00 H new ATOM 0 HA LYS A 43 9.725 -3.763 5.150 1.00 0.00 H new ATOM 0 HB2 LYS A 43 7.437 -3.215 7.080 1.00 0.00 H new ATOM 0 HB3 LYS A 43 9.060 -3.631 7.596 1.00 0.00 H new ATOM 0 HG2 LYS A 43 8.483 -1.253 5.802 1.00 0.00 H new ATOM 0 HG3 LYS A 43 8.459 -1.142 7.551 1.00 0.00 H new ATOM 0 HD2 LYS A 43 10.859 -2.316 6.127 1.00 0.00 H new ATOM 0 HD3 LYS A 43 10.669 -0.579 6.255 1.00 0.00 H new ATOM 0 HE2 LYS A 43 10.612 -2.474 8.637 1.00 0.00 H new ATOM 0 HE3 LYS A 43 12.046 -1.622 8.099 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 11.201 -0.250 9.731 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 10.571 0.468 8.327 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 9.582 -0.516 9.293 1.00 0.00 H new ATOM 639 N SER A 44 7.254 -5.859 5.706 1.00 0.00 N ATOM 640 CA SER A 44 6.931 -7.264 5.926 1.00 0.00 C ATOM 641 C SER A 44 6.839 -8.014 4.601 1.00 0.00 C ATOM 642 O SER A 44 6.940 -9.239 4.560 1.00 0.00 O ATOM 643 CB SER A 44 5.612 -7.392 6.690 1.00 0.00 C ATOM 644 OG SER A 44 5.703 -6.791 7.970 1.00 0.00 O ATOM 0 H SER A 44 6.445 -5.263 5.527 1.00 0.00 H new ATOM 0 HA SER A 44 7.731 -7.707 6.519 1.00 0.00 H new ATOM 0 HB2 SER A 44 4.811 -6.921 6.120 1.00 0.00 H new ATOM 0 HB3 SER A 44 5.351 -8.445 6.797 1.00 0.00 H new ATOM 0 HG SER A 44 4.847 -6.885 8.437 1.00 0.00 H new ATOM 650 N ASN A 45 6.648 -7.267 3.518 1.00 0.00 N ATOM 651 CA ASN A 45 6.542 -7.860 2.189 1.00 0.00 C ATOM 652 C ASN A 45 7.884 -7.814 1.464 1.00 0.00 C ATOM 653 O ASN A 45 7.937 -7.826 0.235 1.00 0.00 O ATOM 654 CB ASN A 45 5.479 -7.131 1.366 1.00 0.00 C ATOM 655 CG ASN A 45 4.075 -7.388 1.877 1.00 0.00 C ATOM 656 OD1 ASN A 45 3.409 -6.333 2.332 1.00 0.00 O flip ATOM 657 ND2 ASN A 45 3.595 -8.521 1.861 1.00 0.00 N flip ATOM 0 H ASN A 45 6.563 -6.251 3.534 1.00 0.00 H new ATOM 0 HA ASN A 45 6.248 -8.903 2.306 1.00 0.00 H new ATOM 0 HB2 ASN A 45 5.679 -6.060 1.386 1.00 0.00 H new ATOM 0 HB3 ASN A 45 5.548 -7.449 0.326 1.00 0.00 H new ATOM 0 HD21 ASN A 45 4.144 -9.302 1.502 1.00 0.00 H new ATOM 0 HD22 ASN A 45 2.648 -8.679 2.207 1.00 0.00 H new ATOM 664 N ASN A 46 8.965 -7.762 2.235 1.00 0.00 N ATOM 665 CA ASN A 46 10.308 -7.714 1.667 1.00 0.00 C ATOM 666 C ASN A 46 10.370 -6.730 0.502 1.00 0.00 C ATOM 667 O ASN A 46 10.865 -7.060 -0.576 1.00 0.00 O ATOM 668 CB ASN A 46 10.735 -9.106 1.197 1.00 0.00 C ATOM 669 CG ASN A 46 10.368 -10.190 2.192 1.00 0.00 C ATOM 670 OD1 ASN A 46 9.260 -10.727 2.161 1.00 0.00 O ATOM 671 ND2 ASN A 46 11.299 -10.517 3.081 1.00 0.00 N ATOM 0 H ASN A 46 8.938 -7.752 3.255 1.00 0.00 H new ATOM 0 HA ASN A 46 10.993 -7.374 2.444 1.00 0.00 H new ATOM 0 HB2 ASN A 46 10.265 -9.323 0.238 1.00 0.00 H new ATOM 0 HB3 ASN A 46 11.813 -9.117 1.033 1.00 0.00 H new ATOM 0 HD21 ASN A 46 11.110 -11.240 3.775 1.00 0.00 H new ATOM 0 HD22 ASN A 46 12.203 -10.045 3.069 1.00 0.00 H new ATOM 678 N MET A 47 9.866 -5.521 0.728 1.00 0.00 N ATOM 679 CA MET A 47 9.866 -4.489 -0.302 1.00 0.00 C ATOM 680 C MET A 47 9.329 -5.036 -1.621 1.00 0.00 C ATOM 681 O MET A 47 9.987 -4.943 -2.656 1.00 0.00 O ATOM 682 CB MET A 47 11.280 -3.940 -0.503 1.00 0.00 C ATOM 683 CG MET A 47 11.771 -3.088 0.656 1.00 0.00 C ATOM 684 SD MET A 47 11.717 -3.962 2.232 1.00 0.00 S ATOM 685 CE MET A 47 11.117 -2.668 3.316 1.00 0.00 C ATOM 0 H MET A 47 9.453 -5.232 1.615 1.00 0.00 H new ATOM 0 HA MET A 47 9.213 -3.681 0.029 1.00 0.00 H new ATOM 0 HB2 MET A 47 11.967 -4.773 -0.647 1.00 0.00 H new ATOM 0 HB3 MET A 47 11.304 -3.345 -1.416 1.00 0.00 H new ATOM 0 HG2 MET A 47 12.794 -2.767 0.458 1.00 0.00 H new ATOM 0 HG3 MET A 47 11.161 -2.187 0.723 1.00 0.00 H new ATOM 0 HE1 MET A 47 11.311 -2.943 4.353 1.00 0.00 H new ATOM 0 HE2 MET A 47 11.629 -1.734 3.086 1.00 0.00 H new ATOM 0 HE3 MET A 47 10.045 -2.539 3.170 1.00 0.00 H new ATOM 695 N ASN A 48 8.129 -5.607 -1.574 1.00 0.00 N ATOM 696 CA ASN A 48 7.504 -6.170 -2.765 1.00 0.00 C ATOM 697 C ASN A 48 6.238 -5.401 -3.130 1.00 0.00 C ATOM 698 O ASN A 48 5.378 -5.162 -2.282 1.00 0.00 O ATOM 699 CB ASN A 48 7.171 -7.647 -2.542 1.00 0.00 C ATOM 700 CG ASN A 48 8.404 -8.529 -2.574 1.00 0.00 C ATOM 701 OD1 ASN A 48 9.532 -8.037 -2.628 1.00 0.00 O ATOM 702 ND2 ASN A 48 8.195 -9.840 -2.541 1.00 0.00 N ATOM 0 H ASN A 48 7.571 -5.692 -0.724 1.00 0.00 H new ATOM 0 HA ASN A 48 8.210 -6.084 -3.591 1.00 0.00 H new ATOM 0 HB2 ASN A 48 6.670 -7.763 -1.581 1.00 0.00 H new ATOM 0 HB3 ASN A 48 6.471 -7.978 -3.309 1.00 0.00 H new ATOM 0 HD21 ASN A 48 8.986 -10.483 -2.560 1.00 0.00 H new ATOM 0 HD22 ASN A 48 7.243 -10.204 -2.496 1.00 0.00 H new ATOM 709 N LEU A 49 6.131 -5.017 -4.398 1.00 0.00 N ATOM 710 CA LEU A 49 4.969 -4.275 -4.876 1.00 0.00 C ATOM 711 C LEU A 49 3.776 -5.204 -5.078 1.00 0.00 C ATOM 712 O LEU A 49 2.707 -4.990 -4.505 1.00 0.00 O ATOM 713 CB LEU A 49 5.301 -3.560 -6.187 1.00 0.00 C ATOM 714 CG LEU A 49 4.524 -2.273 -6.465 1.00 0.00 C ATOM 715 CD1 LEU A 49 4.836 -1.223 -5.411 1.00 0.00 C ATOM 716 CD2 LEU A 49 4.843 -1.747 -7.857 1.00 0.00 C ATOM 0 H LEU A 49 6.834 -5.207 -5.113 1.00 0.00 H new ATOM 0 HA LEU A 49 4.705 -3.534 -4.121 1.00 0.00 H new ATOM 0 HB2 LEU A 49 6.366 -3.326 -6.190 1.00 0.00 H new ATOM 0 HB3 LEU A 49 5.124 -4.252 -7.010 1.00 0.00 H new ATOM 0 HG LEU A 49 3.458 -2.498 -6.419 1.00 0.00 H new ATOM 0 HD11 LEU A 49 4.274 -0.314 -5.625 1.00 0.00 H new ATOM 0 HD12 LEU A 49 4.555 -1.600 -4.428 1.00 0.00 H new ATOM 0 HD13 LEU A 49 5.903 -1.001 -5.423 1.00 0.00 H new ATOM 0 HD21 LEU A 49 4.281 -0.831 -8.037 1.00 0.00 H new ATOM 0 HD22 LEU A 49 5.910 -1.539 -7.931 1.00 0.00 H new ATOM 0 HD23 LEU A 49 4.566 -2.494 -8.601 1.00 0.00 H new ATOM 728 N ASP A 50 3.966 -6.235 -5.893 1.00 0.00 N ATOM 729 CA ASP A 50 2.907 -7.198 -6.168 1.00 0.00 C ATOM 730 C ASP A 50 2.374 -7.804 -4.874 1.00 0.00 C ATOM 731 O ASP A 50 1.167 -7.985 -4.713 1.00 0.00 O ATOM 732 CB ASP A 50 3.421 -8.305 -7.090 1.00 0.00 C ATOM 733 CG ASP A 50 3.519 -7.856 -8.535 1.00 0.00 C ATOM 734 OD1 ASP A 50 2.515 -7.335 -9.064 1.00 0.00 O ATOM 735 OD2 ASP A 50 4.600 -8.026 -9.137 1.00 0.00 O ATOM 0 H ASP A 50 4.844 -6.425 -6.375 1.00 0.00 H new ATOM 0 HA ASP A 50 2.092 -6.672 -6.665 1.00 0.00 H new ATOM 0 HB2 ASP A 50 4.402 -8.633 -6.747 1.00 0.00 H new ATOM 0 HB3 ASP A 50 2.756 -9.166 -7.024 1.00 0.00 H new ATOM 740 N GLN A 51 3.282 -8.116 -3.955 1.00 0.00 N ATOM 741 CA GLN A 51 2.903 -8.704 -2.675 1.00 0.00 C ATOM 742 C GLN A 51 2.254 -7.662 -1.769 1.00 0.00 C ATOM 743 O GLN A 51 1.206 -7.910 -1.173 1.00 0.00 O ATOM 744 CB GLN A 51 4.127 -9.307 -1.984 1.00 0.00 C ATOM 745 CG GLN A 51 4.488 -10.694 -2.489 1.00 0.00 C ATOM 746 CD GLN A 51 3.642 -11.783 -1.859 1.00 0.00 C ATOM 747 OE1 GLN A 51 3.655 -11.970 -0.642 1.00 0.00 O ATOM 748 NE2 GLN A 51 2.900 -12.510 -2.687 1.00 0.00 N ATOM 0 H GLN A 51 4.285 -7.972 -4.073 1.00 0.00 H new ATOM 0 HA GLN A 51 2.178 -9.495 -2.867 1.00 0.00 H new ATOM 0 HB2 GLN A 51 4.979 -8.643 -2.129 1.00 0.00 H new ATOM 0 HB3 GLN A 51 3.941 -9.357 -0.911 1.00 0.00 H new ATOM 0 HG2 GLN A 51 4.366 -10.725 -3.572 1.00 0.00 H new ATOM 0 HG3 GLN A 51 5.540 -10.890 -2.281 1.00 0.00 H new ATOM 0 HE21 GLN A 51 2.920 -12.321 -3.689 1.00 0.00 H new ATOM 0 HE22 GLN A 51 2.311 -13.258 -2.321 1.00 0.00 H new ATOM 757 N ALA A 52 2.885 -6.497 -1.670 1.00 0.00 N ATOM 758 CA ALA A 52 2.368 -5.417 -0.838 1.00 0.00 C ATOM 759 C ALA A 52 0.942 -5.051 -1.236 1.00 0.00 C ATOM 760 O ALA A 52 0.045 -5.005 -0.395 1.00 0.00 O ATOM 761 CB ALA A 52 3.274 -4.198 -0.932 1.00 0.00 C ATOM 0 H ALA A 52 3.755 -6.277 -2.155 1.00 0.00 H new ATOM 0 HA ALA A 52 2.351 -5.764 0.195 1.00 0.00 H new ATOM 0 HB1 ALA A 52 2.876 -3.400 -0.306 1.00 0.00 H new ATOM 0 HB2 ALA A 52 4.275 -4.462 -0.591 1.00 0.00 H new ATOM 0 HB3 ALA A 52 3.321 -3.858 -1.967 1.00 0.00 H new ATOM 767 N MET A 53 0.741 -4.790 -2.524 1.00 0.00 N ATOM 768 CA MET A 53 -0.577 -4.428 -3.033 1.00 0.00 C ATOM 769 C MET A 53 -1.643 -5.387 -2.512 1.00 0.00 C ATOM 770 O MET A 53 -2.589 -4.974 -1.842 1.00 0.00 O ATOM 771 CB MET A 53 -0.574 -4.431 -4.562 1.00 0.00 C ATOM 772 CG MET A 53 0.073 -3.198 -5.171 1.00 0.00 C ATOM 773 SD MET A 53 0.793 -3.520 -6.792 1.00 0.00 S ATOM 774 CE MET A 53 -0.623 -3.245 -7.854 1.00 0.00 C ATOM 0 H MET A 53 1.473 -4.822 -3.233 1.00 0.00 H new ATOM 0 HA MET A 53 -0.813 -3.424 -2.680 1.00 0.00 H new ATOM 0 HB2 MET A 53 -0.048 -5.319 -4.914 1.00 0.00 H new ATOM 0 HB3 MET A 53 -1.601 -4.506 -4.919 1.00 0.00 H new ATOM 0 HG2 MET A 53 -0.672 -2.408 -5.259 1.00 0.00 H new ATOM 0 HG3 MET A 53 0.849 -2.831 -4.500 1.00 0.00 H new ATOM 0 HE1 MET A 53 -0.664 -4.025 -8.615 1.00 0.00 H new ATOM 0 HE2 MET A 53 -1.535 -3.271 -7.258 1.00 0.00 H new ATOM 0 HE3 MET A 53 -0.532 -2.272 -8.336 1.00 0.00 H new ATOM 784 N SER A 54 -1.483 -6.669 -2.826 1.00 0.00 N ATOM 785 CA SER A 54 -2.434 -7.686 -2.393 1.00 0.00 C ATOM 786 C SER A 54 -2.684 -7.592 -0.891 1.00 0.00 C ATOM 787 O SER A 54 -3.823 -7.682 -0.434 1.00 0.00 O ATOM 788 CB SER A 54 -1.918 -9.082 -2.749 1.00 0.00 C ATOM 789 OG SER A 54 -2.976 -10.024 -2.783 1.00 0.00 O ATOM 0 H SER A 54 -0.704 -7.028 -3.378 1.00 0.00 H new ATOM 0 HA SER A 54 -3.376 -7.511 -2.912 1.00 0.00 H new ATOM 0 HB2 SER A 54 -1.422 -9.053 -3.719 1.00 0.00 H new ATOM 0 HB3 SER A 54 -1.172 -9.395 -2.018 1.00 0.00 H new ATOM 0 HG SER A 54 -2.620 -10.907 -3.014 1.00 0.00 H new ATOM 795 N ALA A 55 -1.611 -7.410 -0.129 1.00 0.00 N ATOM 796 CA ALA A 55 -1.713 -7.302 1.321 1.00 0.00 C ATOM 797 C ALA A 55 -2.680 -6.193 1.722 1.00 0.00 C ATOM 798 O ALA A 55 -3.342 -6.276 2.757 1.00 0.00 O ATOM 799 CB ALA A 55 -0.341 -7.053 1.930 1.00 0.00 C ATOM 0 H ALA A 55 -0.661 -7.334 -0.492 1.00 0.00 H new ATOM 0 HA ALA A 55 -2.103 -8.245 1.704 1.00 0.00 H new ATOM 0 HB1 ALA A 55 -0.433 -6.974 3.013 1.00 0.00 H new ATOM 0 HB2 ALA A 55 0.323 -7.881 1.681 1.00 0.00 H new ATOM 0 HB3 ALA A 55 0.071 -6.125 1.533 1.00 0.00 H new ATOM 805 N LEU A 56 -2.756 -5.154 0.897 1.00 0.00 N ATOM 806 CA LEU A 56 -3.643 -4.027 1.166 1.00 0.00 C ATOM 807 C LEU A 56 -5.030 -4.274 0.582 1.00 0.00 C ATOM 808 O LEU A 56 -6.044 -3.988 1.220 1.00 0.00 O ATOM 809 CB LEU A 56 -3.054 -2.740 0.585 1.00 0.00 C ATOM 810 CG LEU A 56 -1.573 -2.491 0.870 1.00 0.00 C ATOM 811 CD1 LEU A 56 -0.958 -1.623 -0.217 1.00 0.00 C ATOM 812 CD2 LEU A 56 -1.394 -1.844 2.236 1.00 0.00 C ATOM 0 H LEU A 56 -2.215 -5.069 0.037 1.00 0.00 H new ATOM 0 HA LEU A 56 -3.738 -3.921 2.247 1.00 0.00 H new ATOM 0 HB2 LEU A 56 -3.198 -2.754 -0.495 1.00 0.00 H new ATOM 0 HB3 LEU A 56 -3.625 -1.896 0.972 1.00 0.00 H new ATOM 0 HG LEU A 56 -1.058 -3.451 0.874 1.00 0.00 H new ATOM 0 HD11 LEU A 56 0.096 -1.457 0.003 1.00 0.00 H new ATOM 0 HD12 LEU A 56 -1.053 -2.124 -1.180 1.00 0.00 H new ATOM 0 HD13 LEU A 56 -1.476 -0.665 -0.254 1.00 0.00 H new ATOM 0 HD21 LEU A 56 -0.334 -1.674 2.422 1.00 0.00 H new ATOM 0 HD22 LEU A 56 -1.924 -0.892 2.260 1.00 0.00 H new ATOM 0 HD23 LEU A 56 -1.796 -2.502 3.006 1.00 0.00 H new ATOM 824 N LEU A 57 -5.068 -4.809 -0.634 1.00 0.00 N ATOM 825 CA LEU A 57 -6.332 -5.097 -1.303 1.00 0.00 C ATOM 826 C LEU A 57 -7.159 -6.096 -0.500 1.00 0.00 C ATOM 827 O LEU A 57 -8.388 -6.059 -0.524 1.00 0.00 O ATOM 828 CB LEU A 57 -6.074 -5.645 -2.708 1.00 0.00 C ATOM 829 CG LEU A 57 -5.771 -4.606 -3.788 1.00 0.00 C ATOM 830 CD1 LEU A 57 -4.867 -5.198 -4.859 1.00 0.00 C ATOM 831 CD2 LEU A 57 -7.062 -4.086 -4.405 1.00 0.00 C ATOM 0 H LEU A 57 -4.239 -5.052 -1.176 1.00 0.00 H new ATOM 0 HA LEU A 57 -6.894 -4.166 -1.379 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -5.237 -6.341 -2.657 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -6.947 -6.219 -3.019 1.00 0.00 H new ATOM 0 HG LEU A 57 -5.250 -3.768 -3.324 1.00 0.00 H new ATOM 0 HD11 LEU A 57 -4.662 -4.444 -5.619 1.00 0.00 H new ATOM 0 HD12 LEU A 57 -3.930 -5.521 -4.406 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -5.361 -6.053 -5.320 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -6.827 -3.348 -5.172 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -7.610 -4.914 -4.855 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -7.675 -3.623 -3.631 1.00 0.00 H new ATOM 843 N GLU A 58 -6.474 -6.985 0.213 1.00 0.00 N ATOM 844 CA GLU A 58 -7.147 -7.993 1.025 1.00 0.00 C ATOM 845 C GLU A 58 -8.230 -7.358 1.892 1.00 0.00 C ATOM 846 O GLU A 58 -9.234 -7.993 2.216 1.00 0.00 O ATOM 847 CB GLU A 58 -6.135 -8.725 1.909 1.00 0.00 C ATOM 848 CG GLU A 58 -5.704 -7.930 3.130 1.00 0.00 C ATOM 849 CD GLU A 58 -6.589 -8.185 4.334 1.00 0.00 C ATOM 850 OE1 GLU A 58 -7.709 -8.704 4.148 1.00 0.00 O ATOM 851 OE2 GLU A 58 -6.161 -7.866 5.463 1.00 0.00 O ATOM 0 H GLU A 58 -5.455 -7.028 0.245 1.00 0.00 H new ATOM 0 HA GLU A 58 -7.618 -8.710 0.353 1.00 0.00 H new ATOM 0 HB2 GLU A 58 -6.568 -9.670 2.236 1.00 0.00 H new ATOM 0 HB3 GLU A 58 -5.254 -8.967 1.314 1.00 0.00 H new ATOM 0 HG2 GLU A 58 -4.674 -8.185 3.380 1.00 0.00 H new ATOM 0 HG3 GLU A 58 -5.720 -6.867 2.891 1.00 0.00 H new