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= -15.3! C(o=-14!,f=-25!) USER MOD Set 1.2: A 35 THR OG1 : rot -125:sc= 0.882 USER MOD Set 1.3: A 37 THR OG1 : rot 97:sc= 0.339 USER MOD Single : A 20 MET CE :methyl 152:sc= -1.68! (180deg=-2.17!) USER MOD Single : A 23 GLN : amide:sc= -0.0104 X(o=-0.01,f=0) USER MOD Single : A 25 THR OG1 : rot 180:sc= -0.0179 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 28 THR OG1 : rot 180:sc= -0.337 USER MOD Single : A 29 TYR OH : rot 180:sc= -0.0394 USER MOD Single : A 30 TYR OH : rot 0:sc= -0.056 USER MOD Single : A 38 THR OG1 : rot 180:sc=8.49e-05 USER MOD Single : A 39 GLN : amide:sc= -1.06 X(o=-1.1,f=-1.5) USER MOD ----------------------------------------------------------------- ATOM 204 N LEU A 15 5.258 -0.604 -1.412 1.00 0.00 N ATOM 205 CA LEU A 15 6.106 -1.675 -2.008 1.00 0.00 C ATOM 206 C LEU A 15 6.642 -1.228 -3.369 1.00 0.00 C ATOM 207 O LEU A 15 6.171 -0.265 -3.939 1.00 0.00 O ATOM 208 CB LEU A 15 5.172 -2.874 -2.170 1.00 0.00 C ATOM 209 CG LEU A 15 4.899 -3.499 -0.801 1.00 0.00 C ATOM 210 CD1 LEU A 15 6.226 -3.825 -0.114 1.00 0.00 C ATOM 211 CD2 LEU A 15 4.109 -2.512 0.060 1.00 0.00 C ATOM 0 HA LEU A 15 6.970 -1.911 -1.387 1.00 0.00 H new ATOM 0 HB2 LEU A 15 4.236 -2.559 -2.631 1.00 0.00 H new ATOM 0 HB3 LEU A 15 5.622 -3.611 -2.835 1.00 0.00 H new ATOM 0 HG LEU A 15 4.322 -4.415 -0.928 1.00 0.00 H new ATOM 0 HD11 LEU A 15 6.031 -4.270 0.862 1.00 0.00 H new ATOM 0 HD12 LEU A 15 6.790 -4.528 -0.727 1.00 0.00 H new ATOM 0 HD13 LEU A 15 6.804 -2.910 0.014 1.00 0.00 H new ATOM 0 HD21 LEU A 15 3.914 -2.956 1.036 1.00 0.00 H new ATOM 0 HD22 LEU A 15 4.687 -1.596 0.187 1.00 0.00 H new ATOM 0 HD23 LEU A 15 3.163 -2.279 -0.429 1.00 0.00 H new ATOM 223 N PRO A 16 7.616 -1.954 -3.845 1.00 0.00 N ATOM 224 CA PRO A 16 8.231 -1.641 -5.159 1.00 0.00 C ATOM 225 C PRO A 16 7.267 -1.991 -6.295 1.00 0.00 C ATOM 226 O PRO A 16 6.077 -2.129 -6.092 1.00 0.00 O ATOM 227 CB PRO A 16 9.469 -2.533 -5.195 1.00 0.00 C ATOM 228 CG PRO A 16 9.155 -3.666 -4.271 1.00 0.00 C ATOM 229 CD PRO A 16 8.229 -3.126 -3.212 1.00 0.00 C ATOM 0 HA PRO A 16 8.471 -0.585 -5.282 1.00 0.00 H new ATOM 0 HB2 PRO A 16 9.669 -2.891 -6.205 1.00 0.00 H new ATOM 0 HB3 PRO A 16 10.356 -1.991 -4.868 1.00 0.00 H new ATOM 0 HG2 PRO A 16 8.685 -4.487 -4.813 1.00 0.00 H new ATOM 0 HG3 PRO A 16 10.066 -4.061 -3.822 1.00 0.00 H new ATOM 0 HD2 PRO A 16 7.479 -3.863 -2.924 1.00 0.00 H new ATOM 0 HD3 PRO A 16 8.772 -2.853 -2.307 1.00 0.00 H new ATOM 237 N ALA A 17 7.770 -2.132 -7.491 1.00 0.00 N ATOM 238 CA ALA A 17 6.877 -2.470 -8.638 1.00 0.00 C ATOM 239 C ALA A 17 6.933 -3.971 -8.934 1.00 0.00 C ATOM 240 O ALA A 17 7.967 -4.510 -9.273 1.00 0.00 O ATOM 241 CB ALA A 17 7.429 -1.669 -9.818 1.00 0.00 C ATOM 0 H ALA A 17 8.758 -2.028 -7.724 1.00 0.00 H new ATOM 0 HA ALA A 17 5.834 -2.229 -8.432 1.00 0.00 H new ATOM 0 HB1 ALA A 17 6.825 -1.863 -10.704 1.00 0.00 H new ATOM 0 HB2 ALA A 17 7.396 -0.605 -9.583 1.00 0.00 H new ATOM 0 HB3 ALA A 17 8.460 -1.967 -10.009 1.00 0.00 H new ATOM 247 N GLY A 18 5.824 -4.646 -8.809 1.00 0.00 N ATOM 248 CA GLY A 18 5.805 -6.111 -9.084 1.00 0.00 C ATOM 249 C GLY A 18 5.562 -6.873 -7.782 1.00 0.00 C ATOM 250 O GLY A 18 5.631 -8.082 -7.742 1.00 0.00 O ATOM 0 H GLY A 18 4.929 -4.246 -8.528 1.00 0.00 H new ATOM 0 HA2 GLY A 18 5.023 -6.346 -9.806 1.00 0.00 H new ATOM 0 HA3 GLY A 18 6.751 -6.421 -9.527 1.00 0.00 H new ATOM 254 N TRP A 19 5.276 -6.179 -6.716 1.00 0.00 N ATOM 255 CA TRP A 19 5.022 -6.876 -5.424 1.00 0.00 C ATOM 256 C TRP A 19 3.609 -6.547 -4.933 1.00 0.00 C ATOM 257 O TRP A 19 3.188 -5.408 -4.945 1.00 0.00 O ATOM 258 CB TRP A 19 6.078 -6.328 -4.466 1.00 0.00 C ATOM 259 CG TRP A 19 7.316 -7.161 -4.576 1.00 0.00 C ATOM 260 CD1 TRP A 19 8.403 -6.842 -5.314 1.00 0.00 C ATOM 261 CD2 TRP A 19 7.611 -8.443 -3.948 1.00 0.00 C ATOM 262 NE1 TRP A 19 9.347 -7.844 -5.178 1.00 0.00 N ATOM 263 CE2 TRP A 19 8.906 -8.853 -4.346 1.00 0.00 C ATOM 264 CE3 TRP A 19 6.889 -9.283 -3.078 1.00 0.00 C ATOM 265 CZ2 TRP A 19 9.465 -10.051 -3.899 1.00 0.00 C ATOM 266 CZ3 TRP A 19 7.448 -10.490 -2.628 1.00 0.00 C ATOM 267 CH2 TRP A 19 8.733 -10.873 -3.037 1.00 0.00 C ATOM 0 H TRP A 19 5.207 -5.162 -6.683 1.00 0.00 H new ATOM 0 HA TRP A 19 5.085 -7.961 -5.508 1.00 0.00 H new ATOM 0 HB2 TRP A 19 6.301 -5.289 -4.707 1.00 0.00 H new ATOM 0 HB3 TRP A 19 5.703 -6.345 -3.443 1.00 0.00 H new ATOM 0 HD1 TRP A 19 8.516 -5.950 -5.912 1.00 0.00 H new ATOM 0 HE1 TRP A 19 10.258 -7.838 -5.637 1.00 0.00 H new ATOM 0 HE3 TRP A 19 5.899 -8.997 -2.755 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 10.456 -10.341 -4.217 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 6.884 -11.127 -1.963 1.00 0.00 H new ATOM 0 HH2 TRP A 19 9.157 -11.802 -2.686 1.00 0.00 H new ATOM 278 N MET A 20 2.868 -7.536 -4.516 1.00 0.00 N ATOM 279 CA MET A 20 1.477 -7.275 -4.042 1.00 0.00 C ATOM 280 C MET A 20 1.341 -7.586 -2.552 1.00 0.00 C ATOM 281 O MET A 20 2.197 -8.205 -1.953 1.00 0.00 O ATOM 282 CB MET A 20 0.601 -8.225 -4.859 1.00 0.00 C ATOM 283 CG MET A 20 0.913 -8.059 -6.346 1.00 0.00 C ATOM 284 SD MET A 20 0.783 -6.310 -6.796 1.00 0.00 S ATOM 285 CE MET A 20 -0.734 -6.440 -7.773 1.00 0.00 C ATOM 0 H MET A 20 3.163 -8.512 -4.482 1.00 0.00 H new ATOM 0 HA MET A 20 1.195 -6.230 -4.171 1.00 0.00 H new ATOM 0 HB2 MET A 20 0.780 -9.255 -4.552 1.00 0.00 H new ATOM 0 HB3 MET A 20 -0.452 -8.016 -4.672 1.00 0.00 H new ATOM 0 HG2 MET A 20 1.916 -8.428 -6.562 1.00 0.00 H new ATOM 0 HG3 MET A 20 0.220 -8.652 -6.943 1.00 0.00 H new ATOM 0 HE1 MET A 20 -1.271 -5.492 -7.739 1.00 0.00 H new ATOM 0 HE2 MET A 20 -0.482 -6.677 -8.807 1.00 0.00 H new ATOM 0 HE3 MET A 20 -1.364 -7.229 -7.363 1.00 0.00 H new ATOM 295 N ARG A 21 0.258 -7.170 -1.956 1.00 0.00 N ATOM 296 CA ARG A 21 0.040 -7.446 -0.507 1.00 0.00 C ATOM 297 C ARG A 21 -1.252 -8.249 -0.329 1.00 0.00 C ATOM 298 O ARG A 21 -2.338 -7.738 -0.520 1.00 0.00 O ATOM 299 CB ARG A 21 -0.083 -6.073 0.152 1.00 0.00 C ATOM 300 CG ARG A 21 0.158 -6.208 1.657 1.00 0.00 C ATOM 301 CD ARG A 21 -0.323 -4.942 2.368 1.00 0.00 C ATOM 302 NE ARG A 21 0.023 -5.153 3.801 1.00 0.00 N ATOM 303 CZ ARG A 21 -0.638 -4.520 4.731 1.00 0.00 C ATOM 304 NH1 ARG A 21 -1.931 -4.371 4.628 1.00 0.00 N ATOM 305 NH2 ARG A 21 -0.006 -4.036 5.764 1.00 0.00 N ATOM 0 H ARG A 21 -0.490 -6.648 -2.413 1.00 0.00 H new ATOM 0 HA ARG A 21 0.849 -8.028 -0.066 1.00 0.00 H new ATOM 0 HB2 ARG A 21 0.640 -5.383 -0.283 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -1.073 -5.656 -0.033 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -0.372 -7.078 2.044 1.00 0.00 H new ATOM 0 HG3 ARG A 21 1.218 -6.367 1.853 1.00 0.00 H new ATOM 0 HD2 ARG A 21 0.168 -4.054 1.970 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -1.396 -4.799 2.237 1.00 0.00 H new ATOM 0 HE ARG A 21 0.776 -5.792 4.055 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -2.425 -4.750 3.820 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -2.447 -3.876 5.356 1.00 0.00 H new ATOM 0 HH21 ARG A 21 1.004 -4.152 5.844 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -0.522 -3.541 6.492 1.00 0.00 H new ATOM 319 N VAL A 22 -1.146 -9.501 0.020 1.00 0.00 N ATOM 320 CA VAL A 22 -2.376 -10.329 0.190 1.00 0.00 C ATOM 321 C VAL A 22 -2.622 -10.640 1.668 1.00 0.00 C ATOM 322 O VAL A 22 -1.755 -10.481 2.502 1.00 0.00 O ATOM 323 CB VAL A 22 -2.090 -11.617 -0.576 1.00 0.00 C ATOM 324 CG1 VAL A 22 -3.385 -12.416 -0.731 1.00 0.00 C ATOM 325 CG2 VAL A 22 -1.531 -11.279 -1.960 1.00 0.00 C ATOM 0 H VAL A 22 -0.266 -9.986 0.194 1.00 0.00 H new ATOM 0 HA VAL A 22 -3.265 -9.814 -0.175 1.00 0.00 H new ATOM 0 HB VAL A 22 -1.359 -12.210 -0.026 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -3.181 -13.336 -1.278 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -3.782 -12.660 0.254 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -4.116 -11.822 -1.280 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -1.327 -12.201 -2.505 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -2.259 -10.685 -2.511 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -0.607 -10.711 -1.850 1.00 0.00 H new ATOM 335 N GLN A 23 -3.803 -11.094 1.988 1.00 0.00 N ATOM 336 CA GLN A 23 -4.122 -11.432 3.405 1.00 0.00 C ATOM 337 C GLN A 23 -4.516 -12.909 3.510 1.00 0.00 C ATOM 338 O GLN A 23 -5.680 -13.253 3.474 1.00 0.00 O ATOM 339 CB GLN A 23 -5.303 -10.533 3.769 1.00 0.00 C ATOM 340 CG GLN A 23 -4.789 -9.283 4.485 1.00 0.00 C ATOM 341 CD GLN A 23 -5.487 -8.045 3.917 1.00 0.00 C ATOM 342 OE1 GLN A 23 -4.838 -7.121 3.467 1.00 0.00 O ATOM 343 NE2 GLN A 23 -6.791 -7.988 3.917 1.00 0.00 N ATOM 0 H GLN A 23 -4.564 -11.246 1.326 1.00 0.00 H new ATOM 0 HA GLN A 23 -3.275 -11.277 4.073 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -5.850 -10.251 2.869 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -6.000 -11.072 4.410 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -4.978 -9.361 5.556 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -3.710 -9.196 4.357 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -7.335 -8.764 4.295 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -7.266 -7.168 3.539 1.00 0.00 H new ATOM 352 N ASP A 24 -3.556 -13.784 3.634 1.00 0.00 N ATOM 353 CA ASP A 24 -3.881 -15.236 3.734 1.00 0.00 C ATOM 354 C ASP A 24 -4.265 -15.602 5.168 1.00 0.00 C ATOM 355 O ASP A 24 -4.269 -14.769 6.052 1.00 0.00 O ATOM 356 CB ASP A 24 -2.601 -15.955 3.322 1.00 0.00 C ATOM 357 CG ASP A 24 -2.876 -16.825 2.093 1.00 0.00 C ATOM 358 OD1 ASP A 24 -3.632 -17.774 2.220 1.00 0.00 O ATOM 359 OD2 ASP A 24 -2.325 -16.528 1.047 1.00 0.00 O ATOM 0 H ASP A 24 -2.562 -13.557 3.670 1.00 0.00 H new ATOM 0 HA ASP A 24 -4.727 -15.512 3.104 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -1.819 -15.229 3.099 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -2.238 -16.572 4.144 1.00 0.00 H new ATOM 364 N THR A 25 -4.586 -16.844 5.405 1.00 0.00 N ATOM 365 CA THR A 25 -4.970 -17.267 6.782 1.00 0.00 C ATOM 366 C THR A 25 -3.799 -17.050 7.743 1.00 0.00 C ATOM 367 O THR A 25 -3.983 -16.721 8.898 1.00 0.00 O ATOM 368 CB THR A 25 -5.299 -18.755 6.663 1.00 0.00 C ATOM 369 OG1 THR A 25 -4.132 -19.468 6.278 1.00 0.00 O ATOM 370 CG2 THR A 25 -6.392 -18.956 5.612 1.00 0.00 C ATOM 0 H THR A 25 -4.599 -17.585 4.704 1.00 0.00 H new ATOM 0 HA THR A 25 -5.812 -16.695 7.172 1.00 0.00 H new ATOM 0 HB THR A 25 -5.651 -19.127 7.625 1.00 0.00 H new ATOM 0 HG1 THR A 25 -4.342 -20.422 6.203 1.00 0.00 H new ATOM 0 HG21 THR A 25 -6.625 -20.017 5.528 1.00 0.00 H new ATOM 0 HG22 THR A 25 -7.287 -18.410 5.909 1.00 0.00 H new ATOM 0 HG23 THR A 25 -6.043 -18.584 4.649 1.00 0.00 H new ATOM 378 N SER A 26 -2.594 -17.232 7.276 1.00 0.00 N ATOM 379 CA SER A 26 -1.412 -17.037 8.162 1.00 0.00 C ATOM 380 C SER A 26 -1.228 -15.550 8.475 1.00 0.00 C ATOM 381 O SER A 26 -0.661 -15.183 9.486 1.00 0.00 O ATOM 382 CB SER A 26 -0.224 -17.569 7.362 1.00 0.00 C ATOM 383 OG SER A 26 0.131 -18.856 7.849 1.00 0.00 O ATOM 0 H SER A 26 -2.377 -17.508 6.318 1.00 0.00 H new ATOM 0 HA SER A 26 -1.521 -17.551 9.117 1.00 0.00 H new ATOM 0 HB2 SER A 26 -0.479 -17.626 6.304 1.00 0.00 H new ATOM 0 HB3 SER A 26 0.623 -16.888 7.450 1.00 0.00 H new ATOM 0 HG SER A 26 0.892 -19.201 7.337 1.00 0.00 H new ATOM 389 N GLY A 27 -1.703 -14.690 7.616 1.00 0.00 N ATOM 390 CA GLY A 27 -1.554 -13.228 7.865 1.00 0.00 C ATOM 391 C GLY A 27 -1.409 -12.496 6.531 1.00 0.00 C ATOM 392 O GLY A 27 -1.670 -13.046 5.479 1.00 0.00 O ATOM 0 H GLY A 27 -2.188 -14.936 6.753 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -2.421 -12.850 8.407 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -0.681 -13.042 8.491 1.00 0.00 H new ATOM 396 N THR A 28 -0.994 -11.261 6.562 1.00 0.00 N ATOM 397 CA THR A 28 -0.832 -10.498 5.291 1.00 0.00 C ATOM 398 C THR A 28 0.606 -10.620 4.782 1.00 0.00 C ATOM 399 O THR A 28 1.535 -10.139 5.400 1.00 0.00 O ATOM 400 CB THR A 28 -1.151 -9.047 5.655 1.00 0.00 C ATOM 401 OG1 THR A 28 -2.396 -8.994 6.338 1.00 0.00 O ATOM 402 CG2 THR A 28 -1.229 -8.205 4.380 1.00 0.00 C ATOM 0 H THR A 28 -0.760 -10.746 7.411 1.00 0.00 H new ATOM 0 HA THR A 28 -1.482 -10.871 4.500 1.00 0.00 H new ATOM 0 HB THR A 28 -0.366 -8.653 6.300 1.00 0.00 H new ATOM 0 HG1 THR A 28 -2.601 -8.065 6.573 1.00 0.00 H new ATOM 0 HG21 THR A 28 -1.456 -7.171 4.640 1.00 0.00 H new ATOM 0 HG22 THR A 28 -0.273 -8.246 3.858 1.00 0.00 H new ATOM 0 HG23 THR A 28 -2.013 -8.597 3.732 1.00 0.00 H new ATOM 410 N TYR A 29 0.799 -11.259 3.659 1.00 0.00 N ATOM 411 CA TYR A 29 2.180 -11.405 3.119 1.00 0.00 C ATOM 412 C TYR A 29 2.321 -10.632 1.808 1.00 0.00 C ATOM 413 O TYR A 29 1.587 -9.700 1.545 1.00 0.00 O ATOM 414 CB TYR A 29 2.364 -12.905 2.884 1.00 0.00 C ATOM 415 CG TYR A 29 1.457 -13.363 1.767 1.00 0.00 C ATOM 416 CD1 TYR A 29 0.146 -13.765 2.049 1.00 0.00 C ATOM 417 CD2 TYR A 29 1.928 -13.389 0.449 1.00 0.00 C ATOM 418 CE1 TYR A 29 -0.693 -14.194 1.013 1.00 0.00 C ATOM 419 CE2 TYR A 29 1.089 -13.818 -0.587 1.00 0.00 C ATOM 420 CZ TYR A 29 -0.222 -14.220 -0.304 1.00 0.00 C ATOM 421 OH TYR A 29 -1.049 -14.642 -1.325 1.00 0.00 O ATOM 0 H TYR A 29 0.063 -11.684 3.095 1.00 0.00 H new ATOM 0 HA TYR A 29 2.931 -11.008 3.802 1.00 0.00 H new ATOM 0 HB2 TYR A 29 3.403 -13.118 2.632 1.00 0.00 H new ATOM 0 HB3 TYR A 29 2.138 -13.456 3.797 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -0.218 -13.744 3.065 1.00 0.00 H new ATOM 0 HD2 TYR A 29 2.939 -13.078 0.231 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -1.704 -14.505 1.231 1.00 0.00 H new ATOM 0 HE2 TYR A 29 1.453 -13.839 -1.604 1.00 0.00 H new ATOM 0 HH TYR A 29 -0.566 -14.598 -2.177 1.00 0.00 H new ATOM 431 N TYR A 30 3.257 -11.009 0.984 1.00 0.00 N ATOM 432 CA TYR A 30 3.441 -10.291 -0.308 1.00 0.00 C ATOM 433 C TYR A 30 3.516 -11.290 -1.466 1.00 0.00 C ATOM 434 O TYR A 30 4.190 -12.298 -1.386 1.00 0.00 O ATOM 435 CB TYR A 30 4.765 -9.541 -0.159 1.00 0.00 C ATOM 436 CG TYR A 30 4.619 -8.468 0.894 1.00 0.00 C ATOM 437 CD1 TYR A 30 4.577 -8.819 2.249 1.00 0.00 C ATOM 438 CD2 TYR A 30 4.527 -7.123 0.516 1.00 0.00 C ATOM 439 CE1 TYR A 30 4.441 -7.825 3.226 1.00 0.00 C ATOM 440 CE2 TYR A 30 4.391 -6.129 1.494 1.00 0.00 C ATOM 441 CZ TYR A 30 4.349 -6.481 2.848 1.00 0.00 C ATOM 442 OH TYR A 30 4.214 -5.501 3.811 1.00 0.00 O ATOM 0 H TYR A 30 3.902 -11.782 1.148 1.00 0.00 H new ATOM 0 HA TYR A 30 2.613 -9.617 -0.526 1.00 0.00 H new ATOM 0 HB2 TYR A 30 5.559 -10.234 0.120 1.00 0.00 H new ATOM 0 HB3 TYR A 30 5.052 -9.095 -1.111 1.00 0.00 H new ATOM 0 HD1 TYR A 30 4.649 -9.856 2.541 1.00 0.00 H new ATOM 0 HD2 TYR A 30 4.561 -6.852 -0.529 1.00 0.00 H new ATOM 0 HE1 TYR A 30 4.407 -8.096 4.271 1.00 0.00 H new ATOM 0 HE2 TYR A 30 4.319 -5.091 1.203 1.00 0.00 H new ATOM 0 HH TYR A 30 4.199 -5.915 4.699 1.00 0.00 H new ATOM 452 N TRP A 31 2.828 -11.018 -2.541 1.00 0.00 N ATOM 453 CA TRP A 31 2.860 -11.951 -3.702 1.00 0.00 C ATOM 454 C TRP A 31 3.727 -11.372 -4.821 1.00 0.00 C ATOM 455 O TRP A 31 3.418 -10.348 -5.397 1.00 0.00 O ATOM 456 CB TRP A 31 1.405 -12.073 -4.154 1.00 0.00 C ATOM 457 CG TRP A 31 1.354 -12.687 -5.517 1.00 0.00 C ATOM 458 CD1 TRP A 31 2.296 -13.508 -6.035 1.00 0.00 C ATOM 459 CD2 TRP A 31 0.328 -12.543 -6.542 1.00 0.00 C ATOM 460 NE1 TRP A 31 1.915 -13.878 -7.312 1.00 0.00 N ATOM 461 CE2 TRP A 31 0.709 -13.308 -7.670 1.00 0.00 C ATOM 462 CE3 TRP A 31 -0.882 -11.830 -6.603 1.00 0.00 C ATOM 463 CZ2 TRP A 31 -0.084 -13.364 -8.818 1.00 0.00 C ATOM 464 CZ3 TRP A 31 -1.683 -11.883 -7.757 1.00 0.00 C ATOM 465 CH2 TRP A 31 -1.284 -12.650 -8.861 1.00 0.00 C ATOM 0 H TRP A 31 2.245 -10.190 -2.665 1.00 0.00 H new ATOM 0 HA TRP A 31 3.286 -12.920 -3.442 1.00 0.00 H new ATOM 0 HB2 TRP A 31 0.844 -12.684 -3.447 1.00 0.00 H new ATOM 0 HB3 TRP A 31 0.934 -11.090 -4.169 1.00 0.00 H new ATOM 0 HD1 TRP A 31 3.199 -13.823 -5.533 1.00 0.00 H new ATOM 0 HE1 TRP A 31 2.458 -14.496 -7.915 1.00 0.00 H new ATOM 0 HE3 TRP A 31 -1.198 -11.237 -5.757 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 0.228 -13.955 -9.666 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -2.610 -11.330 -7.793 1.00 0.00 H new ATOM 0 HH2 TRP A 31 -1.904 -12.689 -9.744 1.00 0.00 H new ATOM 476 N HIS A 32 4.810 -12.023 -5.133 1.00 0.00 N ATOM 477 CA HIS A 32 5.704 -11.522 -6.213 1.00 0.00 C ATOM 478 C HIS A 32 5.100 -11.839 -7.587 1.00 0.00 C ATOM 479 O HIS A 32 5.006 -12.979 -7.992 1.00 0.00 O ATOM 480 CB HIS A 32 7.024 -12.266 -6.002 1.00 0.00 C ATOM 481 CG HIS A 32 8.174 -11.372 -6.379 1.00 0.00 C ATOM 482 ND1 HIS A 32 9.495 -11.765 -6.225 1.00 0.00 N ATOM 483 CD2 HIS A 32 8.220 -10.104 -6.902 1.00 0.00 C ATOM 484 CE1 HIS A 32 10.272 -10.752 -6.648 1.00 0.00 C ATOM 485 NE2 HIS A 32 9.545 -9.714 -7.072 1.00 0.00 N ATOM 0 H HIS A 32 5.117 -12.886 -4.684 1.00 0.00 H new ATOM 0 HA HIS A 32 5.842 -10.441 -6.179 1.00 0.00 H new ATOM 0 HB2 HIS A 32 7.117 -12.575 -4.961 1.00 0.00 H new ATOM 0 HB3 HIS A 32 7.042 -13.173 -6.606 1.00 0.00 H new ATOM 0 HD2 HIS A 32 7.358 -9.500 -7.145 1.00 0.00 H new ATOM 0 HE1 HIS A 32 11.352 -10.775 -6.645 1.00 0.00 H new ATOM 0 HE2 HIS A 32 9.888 -8.827 -7.441 1.00 0.00 H new ATOM 493 N ILE A 33 4.677 -10.828 -8.293 1.00 0.00 N ATOM 494 CA ILE A 33 4.063 -11.033 -9.636 1.00 0.00 C ATOM 495 C ILE A 33 5.090 -11.515 -10.678 1.00 0.00 C ATOM 496 O ILE A 33 4.771 -12.345 -11.506 1.00 0.00 O ATOM 497 CB ILE A 33 3.528 -9.653 -10.024 1.00 0.00 C ATOM 498 CG1 ILE A 33 2.578 -9.152 -8.934 1.00 0.00 C ATOM 499 CG2 ILE A 33 2.776 -9.753 -11.352 1.00 0.00 C ATOM 500 CD1 ILE A 33 1.835 -7.910 -9.432 1.00 0.00 C ATOM 0 H ILE A 33 4.731 -9.855 -7.993 1.00 0.00 H new ATOM 0 HA ILE A 33 3.291 -11.802 -9.605 1.00 0.00 H new ATOM 0 HB ILE A 33 4.359 -8.956 -10.130 1.00 0.00 H new ATOM 0 HG12 ILE A 33 1.865 -9.934 -8.671 1.00 0.00 H new ATOM 0 HG13 ILE A 33 3.139 -8.915 -8.030 1.00 0.00 H new ATOM 0 HG21 ILE A 33 2.395 -8.770 -11.629 1.00 0.00 H new ATOM 0 HG22 ILE A 33 3.453 -10.111 -12.127 1.00 0.00 H new ATOM 0 HG23 ILE A 33 1.944 -10.449 -11.247 1.00 0.00 H new ATOM 0 HD11 ILE A 33 1.159 -7.554 -8.655 1.00 0.00 H new ATOM 0 HD12 ILE A 33 2.555 -7.128 -9.673 1.00 0.00 H new ATOM 0 HD13 ILE A 33 1.262 -8.162 -10.324 1.00 0.00 H new ATOM 512 N PRO A 34 6.280 -10.964 -10.633 1.00 0.00 N ATOM 513 CA PRO A 34 7.323 -11.342 -11.624 1.00 0.00 C ATOM 514 C PRO A 34 7.888 -12.741 -11.350 1.00 0.00 C ATOM 515 O PRO A 34 7.866 -13.602 -12.207 1.00 0.00 O ATOM 516 CB PRO A 34 8.394 -10.273 -11.445 1.00 0.00 C ATOM 517 CG PRO A 34 8.218 -9.766 -10.050 1.00 0.00 C ATOM 518 CD PRO A 34 6.769 -9.959 -9.678 1.00 0.00 C ATOM 0 HA PRO A 34 6.932 -11.388 -12.640 1.00 0.00 H new ATOM 0 HB2 PRO A 34 9.392 -10.688 -11.589 1.00 0.00 H new ATOM 0 HB3 PRO A 34 8.274 -9.471 -12.173 1.00 0.00 H new ATOM 0 HG2 PRO A 34 8.866 -10.307 -9.361 1.00 0.00 H new ATOM 0 HG3 PRO A 34 8.493 -8.713 -9.987 1.00 0.00 H new ATOM 0 HD2 PRO A 34 6.665 -10.304 -8.649 1.00 0.00 H new ATOM 0 HD3 PRO A 34 6.210 -9.027 -9.760 1.00 0.00 H new ATOM 526 N THR A 35 8.405 -12.976 -10.176 1.00 0.00 N ATOM 527 CA THR A 35 8.977 -14.323 -9.877 1.00 0.00 C ATOM 528 C THR A 35 7.883 -15.269 -9.380 1.00 0.00 C ATOM 529 O THR A 35 8.003 -16.475 -9.466 1.00 0.00 O ATOM 530 CB THR A 35 10.013 -14.079 -8.779 1.00 0.00 C ATOM 531 OG1 THR A 35 9.346 -13.788 -7.558 1.00 0.00 O ATOM 532 CG2 THR A 35 10.904 -12.899 -9.170 1.00 0.00 C ATOM 0 H THR A 35 8.457 -12.300 -9.414 1.00 0.00 H new ATOM 0 HA THR A 35 9.418 -14.787 -10.760 1.00 0.00 H new ATOM 0 HB THR A 35 10.628 -14.970 -8.654 1.00 0.00 H new ATOM 0 HG1 THR A 35 9.673 -12.936 -7.201 1.00 0.00 H new ATOM 0 HG21 THR A 35 11.642 -12.725 -8.387 1.00 0.00 H new ATOM 0 HG22 THR A 35 11.414 -13.123 -10.107 1.00 0.00 H new ATOM 0 HG23 THR A 35 10.291 -12.006 -9.295 1.00 0.00 H new ATOM 540 N GLY A 36 6.816 -14.730 -8.861 1.00 0.00 N ATOM 541 CA GLY A 36 5.711 -15.596 -8.360 1.00 0.00 C ATOM 542 C GLY A 36 6.023 -16.054 -6.934 1.00 0.00 C ATOM 543 O GLY A 36 5.175 -16.581 -6.241 1.00 0.00 O ATOM 0 H GLY A 36 6.660 -13.727 -8.762 1.00 0.00 H new ATOM 0 HA2 GLY A 36 4.769 -15.048 -8.379 1.00 0.00 H new ATOM 0 HA3 GLY A 36 5.589 -16.461 -9.012 1.00 0.00 H new ATOM 547 N THR A 37 7.235 -15.860 -6.488 1.00 0.00 N ATOM 548 CA THR A 37 7.600 -16.287 -5.107 1.00 0.00 C ATOM 549 C THR A 37 6.758 -15.533 -4.079 1.00 0.00 C ATOM 550 O THR A 37 6.216 -14.486 -4.353 1.00 0.00 O ATOM 551 CB THR A 37 9.071 -15.908 -4.954 1.00 0.00 C ATOM 552 OG1 THR A 37 9.787 -16.298 -6.116 1.00 0.00 O ATOM 553 CG2 THR A 37 9.654 -16.608 -3.729 1.00 0.00 C ATOM 0 H THR A 37 7.988 -15.424 -7.021 1.00 0.00 H new ATOM 0 HA THR A 37 7.427 -17.351 -4.948 1.00 0.00 H new ATOM 0 HB THR A 37 9.156 -14.829 -4.826 1.00 0.00 H new ATOM 0 HG1 THR A 37 9.878 -15.530 -6.718 1.00 0.00 H new ATOM 0 HG21 THR A 37 10.704 -16.337 -3.620 1.00 0.00 H new ATOM 0 HG22 THR A 37 9.106 -16.300 -2.839 1.00 0.00 H new ATOM 0 HG23 THR A 37 9.569 -17.688 -3.852 1.00 0.00 H new ATOM 561 N THR A 38 6.660 -16.056 -2.891 1.00 0.00 N ATOM 562 CA THR A 38 5.865 -15.368 -1.831 1.00 0.00 C ATOM 563 C THR A 38 6.765 -15.060 -0.630 1.00 0.00 C ATOM 564 O THR A 38 7.834 -15.619 -0.489 1.00 0.00 O ATOM 565 CB THR A 38 4.763 -16.357 -1.442 1.00 0.00 C ATOM 566 OG1 THR A 38 5.031 -17.624 -2.028 1.00 0.00 O ATOM 567 CG2 THR A 38 3.413 -15.836 -1.938 1.00 0.00 C ATOM 0 H THR A 38 7.096 -16.932 -2.605 1.00 0.00 H new ATOM 0 HA THR A 38 5.447 -14.422 -2.174 1.00 0.00 H new ATOM 0 HB THR A 38 4.735 -16.461 -0.357 1.00 0.00 H new ATOM 0 HG1 THR A 38 4.326 -18.256 -1.777 1.00 0.00 H new ATOM 0 HG21 THR A 38 2.628 -16.539 -1.662 1.00 0.00 H new ATOM 0 HG22 THR A 38 3.208 -14.867 -1.484 1.00 0.00 H new ATOM 0 HG23 THR A 38 3.440 -15.730 -3.023 1.00 0.00 H new ATOM 575 N GLN A 39 6.347 -14.178 0.236 1.00 0.00 N ATOM 576 CA GLN A 39 7.190 -13.848 1.421 1.00 0.00 C ATOM 577 C GLN A 39 6.307 -13.504 2.625 1.00 0.00 C ATOM 578 O GLN A 39 5.245 -14.065 2.808 1.00 0.00 O ATOM 579 CB GLN A 39 8.015 -12.633 0.995 1.00 0.00 C ATOM 580 CG GLN A 39 8.812 -12.973 -0.267 1.00 0.00 C ATOM 581 CD GLN A 39 10.026 -12.048 -0.370 1.00 0.00 C ATOM 582 OE1 GLN A 39 9.973 -10.908 0.046 1.00 0.00 O ATOM 583 NE2 GLN A 39 11.126 -12.496 -0.911 1.00 0.00 N ATOM 0 H GLN A 39 5.463 -13.673 0.176 1.00 0.00 H new ATOM 0 HA GLN A 39 7.821 -14.684 1.722 1.00 0.00 H new ATOM 0 HB2 GLN A 39 7.359 -11.783 0.806 1.00 0.00 H new ATOM 0 HB3 GLN A 39 8.692 -12.340 1.798 1.00 0.00 H new ATOM 0 HG2 GLN A 39 9.136 -14.013 -0.236 1.00 0.00 H new ATOM 0 HG3 GLN A 39 8.181 -12.862 -1.149 1.00 0.00 H new ATOM 0 HE21 GLN A 39 11.170 -13.453 -1.260 1.00 0.00 H new ATOM 0 HE22 GLN A 39 11.942 -11.889 -0.985 1.00 0.00 H new ATOM 592 N TRP A 40 6.740 -12.587 3.447 1.00 0.00 N ATOM 593 CA TRP A 40 5.929 -12.207 4.638 1.00 0.00 C ATOM 594 C TRP A 40 6.103 -10.716 4.938 1.00 0.00 C ATOM 595 O TRP A 40 5.164 -10.028 5.287 1.00 0.00 O ATOM 596 CB TRP A 40 6.486 -13.053 5.784 1.00 0.00 C ATOM 597 CG TRP A 40 6.011 -14.462 5.639 1.00 0.00 C ATOM 598 CD1 TRP A 40 6.814 -15.548 5.563 1.00 0.00 C ATOM 599 CD2 TRP A 40 4.643 -14.956 5.549 1.00 0.00 C ATOM 600 NE1 TRP A 40 6.026 -16.677 5.432 1.00 0.00 N ATOM 601 CE2 TRP A 40 4.681 -16.365 5.419 1.00 0.00 C ATOM 602 CE3 TRP A 40 3.386 -14.325 5.569 1.00 0.00 C ATOM 603 CZ2 TRP A 40 3.513 -17.120 5.312 1.00 0.00 C ATOM 604 CZ3 TRP A 40 2.209 -15.083 5.461 1.00 0.00 C ATOM 605 CH2 TRP A 40 2.272 -16.479 5.333 1.00 0.00 C ATOM 0 H TRP A 40 7.622 -12.084 3.345 1.00 0.00 H new ATOM 0 HA TRP A 40 4.864 -12.380 4.486 1.00 0.00 H new ATOM 0 HB2 TRP A 40 7.576 -13.023 5.776 1.00 0.00 H new ATOM 0 HB3 TRP A 40 6.162 -12.646 6.742 1.00 0.00 H new ATOM 0 HD1 TRP A 40 7.893 -15.535 5.599 1.00 0.00 H new ATOM 0 HE1 TRP A 40 6.394 -17.625 5.354 1.00 0.00 H new ATOM 0 HE3 TRP A 40 3.326 -13.251 5.668 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 3.568 -18.194 5.213 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 1.249 -14.588 5.477 1.00 0.00 H new ATOM 0 HH2 TRP A 40 1.363 -17.057 5.251 1.00 0.00 H new ATOM 616 N GLU A 41 7.298 -10.211 4.799 1.00 0.00 N ATOM 617 CA GLU A 41 7.536 -8.764 5.072 1.00 0.00 C ATOM 618 C GLU A 41 7.671 -7.997 3.754 1.00 0.00 C ATOM 619 O GLU A 41 7.848 -8.588 2.706 1.00 0.00 O ATOM 620 CB GLU A 41 8.848 -8.723 5.856 1.00 0.00 C ATOM 621 CG GLU A 41 8.819 -9.787 6.956 1.00 0.00 C ATOM 622 CD GLU A 41 10.179 -9.835 7.656 1.00 0.00 C ATOM 623 OE1 GLU A 41 11.170 -9.559 7.000 1.00 0.00 O ATOM 624 OE2 GLU A 41 10.205 -10.145 8.835 1.00 0.00 O ATOM 0 H GLU A 41 8.121 -10.738 4.508 1.00 0.00 H new ATOM 0 HA GLU A 41 6.717 -8.304 5.625 1.00 0.00 H new ATOM 0 HB2 GLU A 41 9.690 -8.900 5.186 1.00 0.00 H new ATOM 0 HB3 GLU A 41 8.991 -7.735 6.294 1.00 0.00 H new ATOM 0 HG2 GLU A 41 8.035 -9.558 7.677 1.00 0.00 H new ATOM 0 HG3 GLU A 41 8.584 -10.761 6.528 1.00 0.00 H new ATOM 631 N PRO A 42 7.581 -6.698 3.851 1.00 0.00 N ATOM 632 CA PRO A 42 7.693 -5.835 2.649 1.00 0.00 C ATOM 633 C PRO A 42 9.141 -5.805 2.145 1.00 0.00 C ATOM 634 O PRO A 42 10.047 -5.464 2.880 1.00 0.00 O ATOM 635 CB PRO A 42 7.266 -4.460 3.157 1.00 0.00 C ATOM 636 CG PRO A 42 7.537 -4.490 4.627 1.00 0.00 C ATOM 637 CD PRO A 42 7.370 -5.918 5.075 1.00 0.00 C ATOM 0 HA PRO A 42 7.087 -6.183 1.812 1.00 0.00 H new ATOM 0 HB2 PRO A 42 7.830 -3.666 2.668 1.00 0.00 H new ATOM 0 HB3 PRO A 42 6.211 -4.274 2.954 1.00 0.00 H new ATOM 0 HG2 PRO A 42 8.545 -4.134 4.841 1.00 0.00 H new ATOM 0 HG3 PRO A 42 6.848 -3.835 5.160 1.00 0.00 H new ATOM 0 HD2 PRO A 42 8.093 -6.182 5.847 1.00 0.00 H new ATOM 0 HD3 PRO A 42 6.379 -6.092 5.494 1.00 0.00 H new ATOM 645 N PRO A 43 9.309 -6.165 0.900 1.00 0.00 N ATOM 646 CA PRO A 43 10.660 -6.181 0.287 1.00 0.00 C ATOM 647 C PRO A 43 11.149 -4.752 0.035 1.00 0.00 C ATOM 648 O PRO A 43 12.328 -4.509 -0.131 1.00 0.00 O ATOM 649 CB PRO A 43 10.447 -6.924 -1.029 1.00 0.00 C ATOM 650 CG PRO A 43 9.001 -6.731 -1.354 1.00 0.00 C ATOM 651 CD PRO A 43 8.268 -6.586 -0.045 1.00 0.00 C ATOM 0 HA PRO A 43 11.413 -6.652 0.919 1.00 0.00 H new ATOM 0 HB2 PRO A 43 11.085 -6.523 -1.816 1.00 0.00 H new ATOM 0 HB3 PRO A 43 10.691 -7.982 -0.929 1.00 0.00 H new ATOM 0 HG2 PRO A 43 8.860 -5.846 -1.974 1.00 0.00 H new ATOM 0 HG3 PRO A 43 8.616 -7.580 -1.919 1.00 0.00 H new ATOM 0 HD2 PRO A 43 7.469 -5.847 -0.114 1.00 0.00 H new ATOM 0 HD3 PRO A 43 7.808 -7.525 0.261 1.00 0.00 H new