USER MOD reduce.3.24.130724 H: found=0, std=0, add=216, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 216 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 32 HIS : no HD1:sc= -17.3! C(o=-19!,f=-27!) USER MOD Set 1.2: A 35 THR OG1 : rot -151:sc= -1.75 USER MOD Single : A 20 MET CE :methyl -130:sc= -8.14! (180deg=-18.1!) USER MOD Single : A 23 GLN : amide:sc= -2.98 K(o=-3,f=-8.5!) USER MOD Single : A 25 THR OG1 : rot 180:sc=-0.00292 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 TYR OH : rot 180:sc= -0.0568 USER MOD Single : A 30 TYR OH : rot 180:sc= -0.521 USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot 180:sc= 0.00781 USER MOD Single : A 39 GLN : amide:sc= -5.27! C(o=-5.3!,f=-7.2!) USER MOD ----------------------------------------------------------------- ATOM 204 N LEU A 15 3.962 -0.868 -1.928 1.00 0.00 N ATOM 205 CA LEU A 15 5.077 -1.812 -2.225 1.00 0.00 C ATOM 206 C LEU A 15 5.762 -1.417 -3.536 1.00 0.00 C ATOM 207 O LEU A 15 5.276 -0.568 -4.257 1.00 0.00 O ATOM 208 CB LEU A 15 4.405 -3.181 -2.349 1.00 0.00 C ATOM 209 CG LEU A 15 4.284 -3.816 -0.962 1.00 0.00 C ATOM 210 CD1 LEU A 15 5.679 -4.101 -0.403 1.00 0.00 C ATOM 211 CD2 LEU A 15 3.550 -2.852 -0.026 1.00 0.00 C ATOM 0 HA LEU A 15 5.849 -1.808 -1.455 1.00 0.00 H new ATOM 0 HB2 LEU A 15 3.418 -3.074 -2.799 1.00 0.00 H new ATOM 0 HB3 LEU A 15 4.988 -3.826 -3.007 1.00 0.00 H new ATOM 0 HG LEU A 15 3.727 -4.750 -1.039 1.00 0.00 H new ATOM 0 HD11 LEU A 15 5.590 -4.553 0.585 1.00 0.00 H new ATOM 0 HD12 LEU A 15 6.205 -4.785 -1.069 1.00 0.00 H new ATOM 0 HD13 LEU A 15 6.238 -3.168 -0.326 1.00 0.00 H new ATOM 0 HD21 LEU A 15 3.462 -3.301 0.963 1.00 0.00 H new ATOM 0 HD22 LEU A 15 4.110 -1.919 0.048 1.00 0.00 H new ATOM 0 HD23 LEU A 15 2.555 -2.648 -0.421 1.00 0.00 H new ATOM 223 N PRO A 16 6.876 -2.047 -3.801 1.00 0.00 N ATOM 224 CA PRO A 16 7.639 -1.753 -5.039 1.00 0.00 C ATOM 225 C PRO A 16 6.884 -2.256 -6.273 1.00 0.00 C ATOM 226 O PRO A 16 5.713 -2.574 -6.208 1.00 0.00 O ATOM 227 CB PRO A 16 8.947 -2.516 -4.845 1.00 0.00 C ATOM 228 CG PRO A 16 8.612 -3.611 -3.885 1.00 0.00 C ATOM 229 CD PRO A 16 7.524 -3.082 -2.987 1.00 0.00 C ATOM 0 HA PRO A 16 7.795 -0.686 -5.201 1.00 0.00 H new ATOM 0 HB2 PRO A 16 9.315 -2.917 -5.790 1.00 0.00 H new ATOM 0 HB3 PRO A 16 9.728 -1.867 -4.448 1.00 0.00 H new ATOM 0 HG2 PRO A 16 8.276 -4.502 -4.416 1.00 0.00 H new ATOM 0 HG3 PRO A 16 9.488 -3.898 -3.304 1.00 0.00 H new ATOM 0 HD2 PRO A 16 6.822 -3.866 -2.703 1.00 0.00 H new ATOM 0 HD3 PRO A 16 7.931 -2.669 -2.064 1.00 0.00 H new ATOM 237 N ALA A 17 7.544 -2.324 -7.397 1.00 0.00 N ATOM 238 CA ALA A 17 6.861 -2.798 -8.635 1.00 0.00 C ATOM 239 C ALA A 17 6.957 -4.321 -8.753 1.00 0.00 C ATOM 240 O ALA A 17 8.031 -4.887 -8.788 1.00 0.00 O ATOM 241 CB ALA A 17 7.613 -2.125 -9.784 1.00 0.00 C ATOM 0 H ALA A 17 8.526 -2.072 -7.512 1.00 0.00 H new ATOM 0 HA ALA A 17 5.800 -2.549 -8.637 1.00 0.00 H new ATOM 0 HB1 ALA A 17 7.169 -2.424 -10.734 1.00 0.00 H new ATOM 0 HB2 ALA A 17 7.547 -1.042 -9.677 1.00 0.00 H new ATOM 0 HB3 ALA A 17 8.660 -2.428 -9.761 1.00 0.00 H new ATOM 247 N GLY A 18 5.837 -4.987 -8.821 1.00 0.00 N ATOM 248 CA GLY A 18 5.853 -6.471 -8.944 1.00 0.00 C ATOM 249 C GLY A 18 5.631 -7.108 -7.572 1.00 0.00 C ATOM 250 O GLY A 18 5.682 -8.308 -7.428 1.00 0.00 O ATOM 0 H GLY A 18 4.909 -4.565 -8.797 1.00 0.00 H new ATOM 0 HA2 GLY A 18 5.076 -6.796 -9.636 1.00 0.00 H new ATOM 0 HA3 GLY A 18 6.806 -6.800 -9.358 1.00 0.00 H new ATOM 254 N TRP A 19 5.386 -6.323 -6.562 1.00 0.00 N ATOM 255 CA TRP A 19 5.158 -6.912 -5.213 1.00 0.00 C ATOM 256 C TRP A 19 3.756 -6.554 -4.715 1.00 0.00 C ATOM 257 O TRP A 19 3.339 -5.414 -4.771 1.00 0.00 O ATOM 258 CB TRP A 19 6.231 -6.293 -4.325 1.00 0.00 C ATOM 259 CG TRP A 19 7.474 -7.110 -4.432 1.00 0.00 C ATOM 260 CD1 TRP A 19 8.585 -6.747 -5.108 1.00 0.00 C ATOM 261 CD2 TRP A 19 7.746 -8.426 -3.869 1.00 0.00 C ATOM 262 NE1 TRP A 19 9.528 -7.753 -4.993 1.00 0.00 N ATOM 263 CE2 TRP A 19 9.056 -8.811 -4.239 1.00 0.00 C ATOM 264 CE3 TRP A 19 6.990 -9.312 -3.081 1.00 0.00 C ATOM 265 CZ2 TRP A 19 9.598 -10.034 -3.840 1.00 0.00 C ATOM 266 CZ3 TRP A 19 7.532 -10.544 -2.679 1.00 0.00 C ATOM 267 CH2 TRP A 19 8.833 -10.904 -3.058 1.00 0.00 C ATOM 0 H TRP A 19 5.334 -5.305 -6.610 1.00 0.00 H new ATOM 0 HA TRP A 19 5.220 -8.000 -5.216 1.00 0.00 H new ATOM 0 HB2 TRP A 19 6.427 -5.265 -4.631 1.00 0.00 H new ATOM 0 HB3 TRP A 19 5.890 -6.258 -3.290 1.00 0.00 H new ATOM 0 HD1 TRP A 19 8.716 -5.822 -5.650 1.00 0.00 H new ATOM 0 HE1 TRP A 19 10.457 -7.718 -5.413 1.00 0.00 H new ATOM 0 HE3 TRP A 19 5.987 -9.044 -2.783 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 10.601 -10.306 -4.133 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 6.943 -11.218 -2.074 1.00 0.00 H new ATOM 0 HH2 TRP A 19 9.244 -11.853 -2.746 1.00 0.00 H new ATOM 278 N MET A 20 3.022 -7.524 -4.242 1.00 0.00 N ATOM 279 CA MET A 20 1.642 -7.244 -3.756 1.00 0.00 C ATOM 280 C MET A 20 1.511 -7.583 -2.269 1.00 0.00 C ATOM 281 O MET A 20 2.367 -8.219 -1.687 1.00 0.00 O ATOM 282 CB MET A 20 0.746 -8.157 -4.593 1.00 0.00 C ATOM 283 CG MET A 20 1.048 -7.942 -6.076 1.00 0.00 C ATOM 284 SD MET A 20 0.968 -6.173 -6.451 1.00 0.00 S ATOM 285 CE MET A 20 2.500 -6.075 -7.408 1.00 0.00 C ATOM 0 H MET A 20 3.318 -8.497 -4.171 1.00 0.00 H new ATOM 0 HA MET A 20 1.376 -6.192 -3.858 1.00 0.00 H new ATOM 0 HB2 MET A 20 0.916 -9.199 -4.323 1.00 0.00 H new ATOM 0 HB3 MET A 20 -0.303 -7.942 -4.389 1.00 0.00 H new ATOM 0 HG2 MET A 20 2.036 -8.333 -6.318 1.00 0.00 H new ATOM 0 HG3 MET A 20 0.330 -8.488 -6.688 1.00 0.00 H new ATOM 0 HE1 MET A 20 3.109 -5.252 -7.036 1.00 0.00 H new ATOM 0 HE2 MET A 20 3.052 -7.009 -7.308 1.00 0.00 H new ATOM 0 HE3 MET A 20 2.263 -5.905 -8.458 1.00 0.00 H new ATOM 295 N ARG A 21 0.438 -7.165 -1.660 1.00 0.00 N ATOM 296 CA ARG A 21 0.228 -7.459 -0.212 1.00 0.00 C ATOM 297 C ARG A 21 -1.060 -8.266 -0.037 1.00 0.00 C ATOM 298 O ARG A 21 -2.150 -7.742 -0.155 1.00 0.00 O ATOM 299 CB ARG A 21 0.099 -6.089 0.454 1.00 0.00 C ATOM 300 CG ARG A 21 0.255 -6.236 1.969 1.00 0.00 C ATOM 301 CD ARG A 21 -0.258 -4.970 2.659 1.00 0.00 C ATOM 302 NE ARG A 21 -1.262 -5.450 3.649 1.00 0.00 N ATOM 303 CZ ARG A 21 -1.003 -5.379 4.926 1.00 0.00 C ATOM 304 NH1 ARG A 21 0.222 -5.524 5.352 1.00 0.00 N ATOM 305 NH2 ARG A 21 -1.968 -5.164 5.778 1.00 0.00 N ATOM 0 H ARG A 21 -0.308 -6.629 -2.104 1.00 0.00 H new ATOM 0 HA ARG A 21 1.039 -8.043 0.222 1.00 0.00 H new ATOM 0 HB2 ARG A 21 0.859 -5.411 0.064 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -0.871 -5.650 0.219 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -0.301 -7.105 2.320 1.00 0.00 H new ATOM 0 HG3 ARG A 21 1.302 -6.403 2.223 1.00 0.00 H new ATOM 0 HD2 ARG A 21 0.553 -4.431 3.149 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -0.708 -4.284 1.941 1.00 0.00 H new ATOM 0 HE ARG A 21 -2.151 -5.834 3.329 1.00 0.00 H new ATOM 0 HH11 ARG A 21 0.977 -5.693 4.687 1.00 0.00 H new ATOM 0 HH12 ARG A 21 0.425 -5.469 6.350 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -2.926 -5.051 5.446 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -1.764 -5.109 6.776 1.00 0.00 H new ATOM 319 N VAL A 22 -0.947 -9.537 0.230 1.00 0.00 N ATOM 320 CA VAL A 22 -2.174 -10.367 0.395 1.00 0.00 C ATOM 321 C VAL A 22 -2.391 -10.737 1.858 1.00 0.00 C ATOM 322 O VAL A 22 -1.466 -10.825 2.633 1.00 0.00 O ATOM 323 CB VAL A 22 -1.913 -11.635 -0.405 1.00 0.00 C ATOM 324 CG1 VAL A 22 -3.227 -12.383 -0.622 1.00 0.00 C ATOM 325 CG2 VAL A 22 -1.289 -11.280 -1.756 1.00 0.00 C ATOM 0 H VAL A 22 -0.064 -10.035 0.341 1.00 0.00 H new ATOM 0 HA VAL A 22 -3.060 -9.828 0.059 1.00 0.00 H new ATOM 0 HB VAL A 22 -1.223 -12.272 0.148 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -3.039 -13.291 -1.195 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -3.659 -12.646 0.343 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -3.922 -11.746 -1.169 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -1.105 -12.193 -2.323 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -1.970 -10.637 -2.314 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -0.346 -10.757 -1.595 1.00 0.00 H new ATOM 335 N GLN A 23 -3.613 -10.976 2.220 1.00 0.00 N ATOM 336 CA GLN A 23 -3.932 -11.375 3.616 1.00 0.00 C ATOM 337 C GLN A 23 -4.654 -12.724 3.597 1.00 0.00 C ATOM 338 O GLN A 23 -5.867 -12.787 3.612 1.00 0.00 O ATOM 339 CB GLN A 23 -4.847 -10.275 4.154 1.00 0.00 C ATOM 340 CG GLN A 23 -5.820 -9.831 3.063 1.00 0.00 C ATOM 341 CD GLN A 23 -5.230 -8.642 2.303 1.00 0.00 C ATOM 342 OE1 GLN A 23 -4.603 -8.811 1.276 1.00 0.00 O ATOM 343 NE2 GLN A 23 -5.406 -7.434 2.767 1.00 0.00 N ATOM 0 H GLN A 23 -4.420 -10.911 1.599 1.00 0.00 H new ATOM 0 HA GLN A 23 -3.044 -11.485 4.238 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -5.399 -10.640 5.020 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -4.252 -9.426 4.490 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -6.013 -10.655 2.376 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -6.777 -9.554 3.506 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -5.932 -7.290 3.629 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -5.017 -6.634 2.267 1.00 0.00 H new ATOM 352 N ASP A 24 -3.926 -13.804 3.544 1.00 0.00 N ATOM 353 CA ASP A 24 -4.586 -15.138 3.502 1.00 0.00 C ATOM 354 C ASP A 24 -5.159 -15.496 4.877 1.00 0.00 C ATOM 355 O ASP A 24 -5.275 -14.656 5.748 1.00 0.00 O ATOM 356 CB ASP A 24 -3.479 -16.111 3.079 1.00 0.00 C ATOM 357 CG ASP A 24 -2.649 -16.532 4.296 1.00 0.00 C ATOM 358 OD1 ASP A 24 -2.042 -15.665 4.903 1.00 0.00 O ATOM 359 OD2 ASP A 24 -2.636 -17.714 4.597 1.00 0.00 O ATOM 0 H ASP A 24 -2.906 -13.821 3.528 1.00 0.00 H new ATOM 0 HA ASP A 24 -5.428 -15.167 2.810 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -3.918 -16.990 2.608 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -2.835 -15.640 2.336 1.00 0.00 H new ATOM 364 N THR A 25 -5.523 -16.733 5.076 1.00 0.00 N ATOM 365 CA THR A 25 -6.095 -17.139 6.393 1.00 0.00 C ATOM 366 C THR A 25 -4.972 -17.443 7.390 1.00 0.00 C ATOM 367 O THR A 25 -5.026 -18.410 8.124 1.00 0.00 O ATOM 368 CB THR A 25 -6.908 -18.400 6.100 1.00 0.00 C ATOM 369 OG1 THR A 25 -6.027 -19.460 5.753 1.00 0.00 O ATOM 370 CG2 THR A 25 -7.869 -18.133 4.938 1.00 0.00 C ATOM 0 H THR A 25 -5.450 -17.480 4.385 1.00 0.00 H new ATOM 0 HA THR A 25 -6.707 -16.353 6.836 1.00 0.00 H new ATOM 0 HB THR A 25 -7.480 -18.677 6.986 1.00 0.00 H new ATOM 0 HG1 THR A 25 -6.547 -20.270 5.567 1.00 0.00 H new ATOM 0 HG21 THR A 25 -8.448 -19.033 4.730 1.00 0.00 H new ATOM 0 HG22 THR A 25 -8.545 -17.320 5.204 1.00 0.00 H new ATOM 0 HG23 THR A 25 -7.299 -17.855 4.051 1.00 0.00 H new ATOM 378 N SER A 26 -3.957 -16.623 7.424 1.00 0.00 N ATOM 379 CA SER A 26 -2.836 -16.863 8.375 1.00 0.00 C ATOM 380 C SER A 26 -2.112 -15.551 8.685 1.00 0.00 C ATOM 381 O SER A 26 -1.669 -15.321 9.793 1.00 0.00 O ATOM 382 CB SER A 26 -1.904 -17.832 7.652 1.00 0.00 C ATOM 383 OG SER A 26 -1.921 -19.086 8.320 1.00 0.00 O ATOM 0 H SER A 26 -3.856 -15.797 6.834 1.00 0.00 H new ATOM 0 HA SER A 26 -3.183 -17.265 9.327 1.00 0.00 H new ATOM 0 HB2 SER A 26 -2.220 -17.954 6.616 1.00 0.00 H new ATOM 0 HB3 SER A 26 -0.890 -17.432 7.631 1.00 0.00 H new ATOM 0 HG SER A 26 -1.325 -19.711 7.857 1.00 0.00 H new ATOM 389 N GLY A 27 -1.988 -14.687 7.715 1.00 0.00 N ATOM 390 CA GLY A 27 -1.293 -13.392 7.957 1.00 0.00 C ATOM 391 C GLY A 27 -1.127 -12.647 6.633 1.00 0.00 C ATOM 392 O GLY A 27 -1.283 -13.210 5.568 1.00 0.00 O ATOM 0 H GLY A 27 -2.338 -14.822 6.766 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -1.866 -12.785 8.658 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -0.318 -13.570 8.411 1.00 0.00 H new ATOM 396 N THR A 28 -0.812 -11.382 6.689 1.00 0.00 N ATOM 397 CA THR A 28 -0.637 -10.602 5.431 1.00 0.00 C ATOM 398 C THR A 28 0.803 -10.738 4.921 1.00 0.00 C ATOM 399 O THR A 28 1.734 -10.263 5.541 1.00 0.00 O ATOM 400 CB THR A 28 -0.932 -9.153 5.821 1.00 0.00 C ATOM 401 OG1 THR A 28 -2.137 -9.102 6.572 1.00 0.00 O ATOM 402 CG2 THR A 28 -1.077 -8.303 4.558 1.00 0.00 C ATOM 0 H THR A 28 -0.668 -10.855 7.551 1.00 0.00 H new ATOM 0 HA THR A 28 -1.292 -10.951 4.633 1.00 0.00 H new ATOM 0 HB THR A 28 -0.112 -8.764 6.425 1.00 0.00 H new ATOM 0 HG1 THR A 28 -2.326 -8.174 6.824 1.00 0.00 H new ATOM 0 HG21 THR A 28 -1.287 -7.270 4.837 1.00 0.00 H new ATOM 0 HG22 THR A 28 -0.151 -8.343 3.984 1.00 0.00 H new ATOM 0 HG23 THR A 28 -1.896 -8.689 3.952 1.00 0.00 H new ATOM 410 N TYR A 29 0.999 -11.382 3.799 1.00 0.00 N ATOM 411 CA TYR A 29 2.385 -11.538 3.267 1.00 0.00 C ATOM 412 C TYR A 29 2.547 -10.755 1.962 1.00 0.00 C ATOM 413 O TYR A 29 1.828 -9.813 1.697 1.00 0.00 O ATOM 414 CB TYR A 29 2.549 -13.038 3.016 1.00 0.00 C ATOM 415 CG TYR A 29 1.616 -13.471 1.911 1.00 0.00 C ATOM 416 CD1 TYR A 29 0.312 -13.883 2.214 1.00 0.00 C ATOM 417 CD2 TYR A 29 2.053 -13.460 0.581 1.00 0.00 C ATOM 418 CE1 TYR A 29 -0.552 -14.284 1.188 1.00 0.00 C ATOM 419 CE2 TYR A 29 1.191 -13.861 -0.444 1.00 0.00 C ATOM 420 CZ TYR A 29 -0.112 -14.274 -0.141 1.00 0.00 C ATOM 421 OH TYR A 29 -0.964 -14.669 -1.153 1.00 0.00 O ATOM 0 H TYR A 29 0.264 -11.804 3.232 1.00 0.00 H new ATOM 0 HA TYR A 29 3.135 -11.156 3.959 1.00 0.00 H new ATOM 0 HB2 TYR A 29 3.580 -13.261 2.743 1.00 0.00 H new ATOM 0 HB3 TYR A 29 2.333 -13.595 3.927 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -0.027 -13.891 3.239 1.00 0.00 H new ATOM 0 HD2 TYR A 29 3.058 -13.141 0.346 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -1.558 -14.601 1.422 1.00 0.00 H new ATOM 0 HE2 TYR A 29 1.530 -13.852 -1.469 1.00 0.00 H new ATOM 0 HH TYR A 29 -0.502 -14.601 -2.015 1.00 0.00 H new ATOM 431 N TYR A 30 3.490 -11.139 1.142 1.00 0.00 N ATOM 432 CA TYR A 30 3.700 -10.417 -0.146 1.00 0.00 C ATOM 433 C TYR A 30 3.693 -11.403 -1.317 1.00 0.00 C ATOM 434 O TYR A 30 4.252 -12.479 -1.240 1.00 0.00 O ATOM 435 CB TYR A 30 5.074 -9.759 -0.014 1.00 0.00 C ATOM 436 CG TYR A 30 5.008 -8.647 1.005 1.00 0.00 C ATOM 437 CD1 TYR A 30 4.422 -7.422 0.665 1.00 0.00 C ATOM 438 CD2 TYR A 30 5.536 -8.838 2.288 1.00 0.00 C ATOM 439 CE1 TYR A 30 4.363 -6.388 1.608 1.00 0.00 C ATOM 440 CE2 TYR A 30 5.477 -7.805 3.230 1.00 0.00 C ATOM 441 CZ TYR A 30 4.891 -6.581 2.891 1.00 0.00 C ATOM 442 OH TYR A 30 4.833 -5.561 3.820 1.00 0.00 O ATOM 0 H TYR A 30 4.123 -11.921 1.309 1.00 0.00 H new ATOM 0 HA TYR A 30 2.913 -9.688 -0.339 1.00 0.00 H new ATOM 0 HB2 TYR A 30 5.815 -10.499 0.288 1.00 0.00 H new ATOM 0 HB3 TYR A 30 5.393 -9.364 -0.978 1.00 0.00 H new ATOM 0 HD1 TYR A 30 4.015 -7.274 -0.325 1.00 0.00 H new ATOM 0 HD2 TYR A 30 5.989 -9.783 2.550 1.00 0.00 H new ATOM 0 HE1 TYR A 30 3.911 -5.443 1.346 1.00 0.00 H new ATOM 0 HE2 TYR A 30 5.884 -7.953 4.219 1.00 0.00 H new ATOM 0 HH TYR A 30 5.242 -5.859 4.659 1.00 0.00 H new ATOM 452 N TRP A 31 3.067 -11.043 -2.406 1.00 0.00 N ATOM 453 CA TRP A 31 3.027 -11.960 -3.582 1.00 0.00 C ATOM 454 C TRP A 31 3.856 -11.385 -4.732 1.00 0.00 C ATOM 455 O TRP A 31 3.523 -10.364 -5.302 1.00 0.00 O ATOM 456 CB TRP A 31 1.554 -12.040 -3.975 1.00 0.00 C ATOM 457 CG TRP A 31 1.434 -12.681 -5.320 1.00 0.00 C ATOM 458 CD1 TRP A 31 2.369 -13.476 -5.887 1.00 0.00 C ATOM 459 CD2 TRP A 31 0.335 -12.595 -6.275 1.00 0.00 C ATOM 460 NE1 TRP A 31 1.916 -13.885 -7.129 1.00 0.00 N ATOM 461 CE2 TRP A 31 0.667 -13.368 -7.414 1.00 0.00 C ATOM 462 CE3 TRP A 31 -0.903 -11.930 -6.264 1.00 0.00 C ATOM 463 CZ2 TRP A 31 -0.199 -13.476 -8.502 1.00 0.00 C ATOM 464 CZ3 TRP A 31 -1.778 -12.036 -7.358 1.00 0.00 C ATOM 465 CH2 TRP A 31 -1.426 -12.807 -8.474 1.00 0.00 C ATOM 0 H TRP A 31 2.582 -10.154 -2.532 1.00 0.00 H new ATOM 0 HA TRP A 31 3.441 -12.941 -3.351 1.00 0.00 H new ATOM 0 HB2 TRP A 31 0.999 -12.616 -3.234 1.00 0.00 H new ATOM 0 HB3 TRP A 31 1.117 -11.042 -3.995 1.00 0.00 H new ATOM 0 HD1 TRP A 31 3.315 -13.748 -5.443 1.00 0.00 H new ATOM 0 HE1 TRP A 31 2.440 -14.494 -7.757 1.00 0.00 H new ATOM 0 HE3 TRP A 31 -1.184 -11.333 -5.409 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 0.076 -14.072 -9.360 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -2.727 -11.521 -7.339 1.00 0.00 H new ATOM 0 HH2 TRP A 31 -2.103 -12.884 -9.312 1.00 0.00 H new ATOM 476 N HIS A 32 4.933 -12.033 -5.078 1.00 0.00 N ATOM 477 CA HIS A 32 5.784 -11.527 -6.191 1.00 0.00 C ATOM 478 C HIS A 32 5.141 -11.863 -7.542 1.00 0.00 C ATOM 479 O HIS A 32 5.109 -12.999 -7.964 1.00 0.00 O ATOM 480 CB HIS A 32 7.122 -12.252 -6.029 1.00 0.00 C ATOM 481 CG HIS A 32 8.250 -11.306 -6.338 1.00 0.00 C ATOM 482 ND1 HIS A 32 9.578 -11.641 -6.120 1.00 0.00 N ATOM 483 CD2 HIS A 32 8.267 -10.031 -6.848 1.00 0.00 C ATOM 484 CE1 HIS A 32 10.329 -10.590 -6.494 1.00 0.00 C ATOM 485 NE2 HIS A 32 9.579 -9.581 -6.946 1.00 0.00 N ATOM 0 H HIS A 32 5.261 -12.892 -4.638 1.00 0.00 H new ATOM 0 HA HIS A 32 5.906 -10.444 -6.162 1.00 0.00 H new ATOM 0 HB2 HIS A 32 7.221 -12.631 -5.012 1.00 0.00 H new ATOM 0 HB3 HIS A 32 7.163 -13.113 -6.696 1.00 0.00 H new ATOM 0 HD2 HIS A 32 7.393 -9.463 -7.130 1.00 0.00 H new ATOM 0 HE1 HIS A 32 11.407 -10.565 -6.436 1.00 0.00 H new ATOM 0 HE2 HIS A 32 9.900 -8.676 -7.289 1.00 0.00 H new ATOM 493 N ILE A 33 4.617 -10.876 -8.211 1.00 0.00 N ATOM 494 CA ILE A 33 3.964 -11.109 -9.530 1.00 0.00 C ATOM 495 C ILE A 33 4.982 -11.504 -10.619 1.00 0.00 C ATOM 496 O ILE A 33 4.693 -12.348 -11.444 1.00 0.00 O ATOM 497 CB ILE A 33 3.319 -9.767 -9.882 1.00 0.00 C ATOM 498 CG1 ILE A 33 2.367 -9.339 -8.755 1.00 0.00 C ATOM 499 CG2 ILE A 33 2.539 -9.909 -11.192 1.00 0.00 C ATOM 500 CD1 ILE A 33 1.415 -8.255 -9.267 1.00 0.00 C ATOM 0 H ILE A 33 4.613 -9.906 -7.897 1.00 0.00 H new ATOM 0 HA ILE A 33 3.249 -11.930 -9.476 1.00 0.00 H new ATOM 0 HB ILE A 33 4.094 -9.010 -10.001 1.00 0.00 H new ATOM 0 HG12 ILE A 33 1.798 -10.198 -8.401 1.00 0.00 H new ATOM 0 HG13 ILE A 33 2.938 -8.963 -7.906 1.00 0.00 H new ATOM 0 HG21 ILE A 33 2.078 -8.955 -11.446 1.00 0.00 H new ATOM 0 HG22 ILE A 33 3.219 -10.207 -11.990 1.00 0.00 H new ATOM 0 HG23 ILE A 33 1.764 -10.666 -11.074 1.00 0.00 H new ATOM 0 HD11 ILE A 33 0.741 -7.954 -8.465 1.00 0.00 H new ATOM 0 HD12 ILE A 33 1.992 -7.392 -9.600 1.00 0.00 H new ATOM 0 HD13 ILE A 33 0.833 -8.646 -10.102 1.00 0.00 H new ATOM 512 N PRO A 34 6.129 -10.863 -10.615 1.00 0.00 N ATOM 513 CA PRO A 34 7.156 -11.148 -11.652 1.00 0.00 C ATOM 514 C PRO A 34 7.872 -12.484 -11.407 1.00 0.00 C ATOM 515 O PRO A 34 8.014 -13.287 -12.307 1.00 0.00 O ATOM 516 CB PRO A 34 8.129 -9.981 -11.523 1.00 0.00 C ATOM 517 CG PRO A 34 7.974 -9.487 -10.120 1.00 0.00 C ATOM 518 CD PRO A 34 6.577 -9.832 -9.667 1.00 0.00 C ATOM 0 HA PRO A 34 6.719 -11.240 -12.646 1.00 0.00 H new ATOM 0 HB2 PRO A 34 9.153 -10.300 -11.716 1.00 0.00 H new ATOM 0 HB3 PRO A 34 7.899 -9.196 -12.243 1.00 0.00 H new ATOM 0 HG2 PRO A 34 8.714 -9.950 -9.467 1.00 0.00 H new ATOM 0 HG3 PRO A 34 8.137 -8.410 -10.073 1.00 0.00 H new ATOM 0 HD2 PRO A 34 6.572 -10.205 -8.643 1.00 0.00 H new ATOM 0 HD3 PRO A 34 5.924 -8.959 -9.691 1.00 0.00 H new ATOM 526 N THR A 35 8.337 -12.727 -10.214 1.00 0.00 N ATOM 527 CA THR A 35 9.055 -14.010 -9.950 1.00 0.00 C ATOM 528 C THR A 35 8.060 -15.116 -9.590 1.00 0.00 C ATOM 529 O THR A 35 8.303 -16.284 -9.822 1.00 0.00 O ATOM 530 CB THR A 35 9.975 -13.714 -8.765 1.00 0.00 C ATOM 531 OG1 THR A 35 9.189 -13.520 -7.598 1.00 0.00 O ATOM 532 CG2 THR A 35 10.793 -12.453 -9.052 1.00 0.00 C ATOM 0 H THR A 35 8.253 -12.100 -9.414 1.00 0.00 H new ATOM 0 HA THR A 35 9.609 -14.355 -10.823 1.00 0.00 H new ATOM 0 HB THR A 35 10.654 -14.553 -8.611 1.00 0.00 H new ATOM 0 HG1 THR A 35 9.653 -12.908 -6.989 1.00 0.00 H new ATOM 0 HG21 THR A 35 11.448 -12.244 -8.206 1.00 0.00 H new ATOM 0 HG22 THR A 35 11.395 -12.606 -9.948 1.00 0.00 H new ATOM 0 HG23 THR A 35 10.120 -11.610 -9.207 1.00 0.00 H new ATOM 540 N GLY A 36 6.942 -14.756 -9.028 1.00 0.00 N ATOM 541 CA GLY A 36 5.929 -15.783 -8.654 1.00 0.00 C ATOM 542 C GLY A 36 6.179 -16.252 -7.221 1.00 0.00 C ATOM 543 O GLY A 36 5.313 -16.818 -6.583 1.00 0.00 O ATOM 0 H GLY A 36 6.684 -13.793 -8.810 1.00 0.00 H new ATOM 0 HA2 GLY A 36 4.925 -15.367 -8.741 1.00 0.00 H new ATOM 0 HA3 GLY A 36 5.984 -16.629 -9.339 1.00 0.00 H new ATOM 547 N THR A 37 7.356 -16.023 -6.707 1.00 0.00 N ATOM 548 CA THR A 37 7.659 -16.456 -5.312 1.00 0.00 C ATOM 549 C THR A 37 6.892 -15.593 -4.312 1.00 0.00 C ATOM 550 O THR A 37 6.311 -14.587 -4.661 1.00 0.00 O ATOM 551 CB THR A 37 9.161 -16.246 -5.144 1.00 0.00 C ATOM 552 OG1 THR A 37 9.863 -17.050 -6.082 1.00 0.00 O ATOM 553 CG2 THR A 37 9.577 -16.632 -3.724 1.00 0.00 C ATOM 0 H THR A 37 8.122 -15.555 -7.192 1.00 0.00 H new ATOM 0 HA THR A 37 7.368 -17.491 -5.134 1.00 0.00 H new ATOM 0 HB THR A 37 9.401 -15.197 -5.318 1.00 0.00 H new ATOM 0 HG1 THR A 37 10.827 -16.912 -5.974 1.00 0.00 H new ATOM 0 HG21 THR A 37 10.650 -16.481 -3.606 1.00 0.00 H new ATOM 0 HG22 THR A 37 9.042 -16.010 -3.006 1.00 0.00 H new ATOM 0 HG23 THR A 37 9.336 -17.680 -3.546 1.00 0.00 H new ATOM 561 N THR A 38 6.893 -15.979 -3.068 1.00 0.00 N ATOM 562 CA THR A 38 6.172 -15.181 -2.033 1.00 0.00 C ATOM 563 C THR A 38 7.149 -14.734 -0.941 1.00 0.00 C ATOM 564 O THR A 38 8.323 -15.044 -0.983 1.00 0.00 O ATOM 565 CB THR A 38 5.119 -16.133 -1.463 1.00 0.00 C ATOM 566 OG1 THR A 38 5.483 -17.474 -1.760 1.00 0.00 O ATOM 567 CG2 THR A 38 3.756 -15.819 -2.085 1.00 0.00 C ATOM 0 H THR A 38 7.363 -16.815 -2.720 1.00 0.00 H new ATOM 0 HA THR A 38 5.720 -14.277 -2.442 1.00 0.00 H new ATOM 0 HB THR A 38 5.060 -16.006 -0.382 1.00 0.00 H new ATOM 0 HG1 THR A 38 4.810 -18.085 -1.394 1.00 0.00 H new ATOM 0 HG21 THR A 38 3.006 -16.497 -1.679 1.00 0.00 H new ATOM 0 HG22 THR A 38 3.479 -14.791 -1.854 1.00 0.00 H new ATOM 0 HG23 THR A 38 3.812 -15.945 -3.166 1.00 0.00 H new ATOM 575 N GLN A 39 6.675 -14.013 0.038 1.00 0.00 N ATOM 576 CA GLN A 39 7.580 -13.553 1.131 1.00 0.00 C ATOM 577 C GLN A 39 6.774 -13.231 2.393 1.00 0.00 C ATOM 578 O GLN A 39 5.643 -13.650 2.543 1.00 0.00 O ATOM 579 CB GLN A 39 8.247 -12.291 0.587 1.00 0.00 C ATOM 580 CG GLN A 39 9.341 -12.683 -0.403 1.00 0.00 C ATOM 581 CD GLN A 39 10.241 -11.475 -0.673 1.00 0.00 C ATOM 582 OE1 GLN A 39 9.823 -10.345 -0.510 1.00 0.00 O ATOM 583 NE2 GLN A 39 11.464 -11.666 -1.082 1.00 0.00 N ATOM 0 H GLN A 39 5.701 -13.722 0.129 1.00 0.00 H new ATOM 0 HA GLN A 39 8.309 -14.315 1.408 1.00 0.00 H new ATOM 0 HB2 GLN A 39 7.507 -11.658 0.097 1.00 0.00 H new ATOM 0 HB3 GLN A 39 8.673 -11.710 1.405 1.00 0.00 H new ATOM 0 HG2 GLN A 39 9.931 -13.507 -0.002 1.00 0.00 H new ATOM 0 HG3 GLN A 39 8.895 -13.033 -1.334 1.00 0.00 H new ATOM 0 HE21 GLN A 39 11.814 -12.614 -1.218 1.00 0.00 H new ATOM 0 HE22 GLN A 39 12.071 -10.867 -1.265 1.00 0.00 H new ATOM 592 N TRP A 40 7.350 -12.490 3.301 1.00 0.00 N ATOM 593 CA TRP A 40 6.621 -12.138 4.552 1.00 0.00 C ATOM 594 C TRP A 40 6.838 -10.661 4.890 1.00 0.00 C ATOM 595 O TRP A 40 5.950 -9.988 5.376 1.00 0.00 O ATOM 596 CB TRP A 40 7.240 -13.029 5.631 1.00 0.00 C ATOM 597 CG TRP A 40 6.573 -14.365 5.622 1.00 0.00 C ATOM 598 CD1 TRP A 40 7.110 -15.499 5.118 1.00 0.00 C ATOM 599 CD2 TRP A 40 5.256 -14.727 6.130 1.00 0.00 C ATOM 600 NE1 TRP A 40 6.208 -16.535 5.285 1.00 0.00 N ATOM 601 CE2 TRP A 40 5.049 -16.108 5.904 1.00 0.00 C ATOM 602 CE3 TRP A 40 4.233 -13.997 6.759 1.00 0.00 C ATOM 603 CZ2 TRP A 40 3.868 -16.743 6.289 1.00 0.00 C ATOM 604 CZ3 TRP A 40 3.042 -14.633 7.147 1.00 0.00 C ATOM 605 CH2 TRP A 40 2.860 -16.003 6.913 1.00 0.00 C ATOM 0 H TRP A 40 8.295 -12.113 3.230 1.00 0.00 H new ATOM 0 HA TRP A 40 5.545 -12.290 4.462 1.00 0.00 H new ATOM 0 HB2 TRP A 40 8.309 -13.144 5.452 1.00 0.00 H new ATOM 0 HB3 TRP A 40 7.129 -12.562 6.610 1.00 0.00 H new ATOM 0 HD1 TRP A 40 8.084 -15.583 4.660 1.00 0.00 H new ATOM 0 HE1 TRP A 40 6.378 -17.496 4.988 1.00 0.00 H new ATOM 0 HE3 TRP A 40 4.363 -12.941 6.945 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 3.734 -17.799 6.106 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 2.262 -14.063 7.629 1.00 0.00 H new ATOM 0 HH2 TRP A 40 1.942 -16.486 7.214 1.00 0.00 H new ATOM 616 N GLU A 41 8.014 -10.150 4.637 1.00 0.00 N ATOM 617 CA GLU A 41 8.287 -8.716 4.944 1.00 0.00 C ATOM 618 C GLU A 41 8.258 -7.884 3.658 1.00 0.00 C ATOM 619 O GLU A 41 8.318 -8.420 2.569 1.00 0.00 O ATOM 620 CB GLU A 41 9.686 -8.701 5.560 1.00 0.00 C ATOM 621 CG GLU A 41 9.739 -9.684 6.730 1.00 0.00 C ATOM 622 CD GLU A 41 10.671 -9.138 7.813 1.00 0.00 C ATOM 623 OE1 GLU A 41 11.057 -7.985 7.709 1.00 0.00 O ATOM 624 OE2 GLU A 41 10.982 -9.880 8.730 1.00 0.00 O ATOM 0 H GLU A 41 8.796 -10.663 4.231 1.00 0.00 H new ATOM 0 HA GLU A 41 7.542 -8.289 5.615 1.00 0.00 H new ATOM 0 HB2 GLU A 41 10.428 -8.972 4.809 1.00 0.00 H new ATOM 0 HB3 GLU A 41 9.933 -7.696 5.904 1.00 0.00 H new ATOM 0 HG2 GLU A 41 8.739 -9.835 7.138 1.00 0.00 H new ATOM 0 HG3 GLU A 41 10.093 -10.656 6.387 1.00 0.00 H new ATOM 631 N PRO A 42 8.168 -6.593 3.833 1.00 0.00 N ATOM 632 CA PRO A 42 8.131 -5.666 2.676 1.00 0.00 C ATOM 633 C PRO A 42 9.521 -5.540 2.047 1.00 0.00 C ATOM 634 O PRO A 42 10.450 -5.085 2.684 1.00 0.00 O ATOM 635 CB PRO A 42 7.694 -4.342 3.294 1.00 0.00 C ATOM 636 CG PRO A 42 8.106 -4.425 4.730 1.00 0.00 C ATOM 637 CD PRO A 42 8.092 -5.883 5.114 1.00 0.00 C ATOM 0 HA PRO A 42 7.466 -6.001 1.880 1.00 0.00 H new ATOM 0 HB2 PRO A 42 8.171 -3.498 2.796 1.00 0.00 H new ATOM 0 HB3 PRO A 42 6.617 -4.200 3.201 1.00 0.00 H new ATOM 0 HG2 PRO A 42 9.100 -4.000 4.870 1.00 0.00 H new ATOM 0 HG3 PRO A 42 7.423 -3.855 5.360 1.00 0.00 H new ATOM 0 HD2 PRO A 42 8.935 -6.133 5.759 1.00 0.00 H new ATOM 0 HD3 PRO A 42 7.185 -6.142 5.660 1.00 0.00 H new ATOM 645 N PRO A 43 9.617 -5.945 0.809 1.00 0.00 N ATOM 646 CA PRO A 43 10.908 -5.873 0.082 1.00 0.00 C ATOM 647 C PRO A 43 11.242 -4.419 -0.265 1.00 0.00 C ATOM 648 O PRO A 43 12.286 -4.125 -0.811 1.00 0.00 O ATOM 649 CB PRO A 43 10.655 -6.690 -1.180 1.00 0.00 C ATOM 650 CG PRO A 43 9.174 -6.636 -1.385 1.00 0.00 C ATOM 651 CD PRO A 43 8.545 -6.502 -0.023 1.00 0.00 C ATOM 0 HA PRO A 43 11.750 -6.249 0.663 1.00 0.00 H new ATOM 0 HB2 PRO A 43 11.187 -6.272 -2.034 1.00 0.00 H new ATOM 0 HB3 PRO A 43 11.000 -7.717 -1.061 1.00 0.00 H new ATOM 0 HG2 PRO A 43 8.903 -5.792 -2.019 1.00 0.00 H new ATOM 0 HG3 PRO A 43 8.821 -7.538 -1.886 1.00 0.00 H new ATOM 0 HD2 PRO A 43 7.676 -5.844 -0.047 1.00 0.00 H new ATOM 0 HD3 PRO A 43 8.205 -7.466 0.356 1.00 0.00 H new