USER MOD reduce.3.24.130724 H: found=0, std=0, add=216, rem=0, adj=10 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=-17!,f=-26!) USER MOD Set 1.2: A 35 THR OG1 : rot -143:sc= 0.49 USER MOD Set 1.3: A 37 THR OG1 : rot 89:sc= -0.266 USER MOD Single : A 20 MET CE :methyl 143:sc= -0.439 (180deg=-0.553) USER MOD Single : A 23 GLN :FLIP amide:sc= -0.0686 F(o=-0.93,f=-0.069) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 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= -0.304 USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot 180:sc= 0.00164 USER MOD Single : A 39 GLN : amide:sc= -0.248 K(o=-0.25,f=-3.3!) USER MOD ----------------------------------------------------------------- ATOM 204 N LEU A 15 4.197 -0.837 -1.780 1.00 0.00 N ATOM 205 CA LEU A 15 5.226 -1.867 -2.102 1.00 0.00 C ATOM 206 C LEU A 15 6.002 -1.460 -3.358 1.00 0.00 C ATOM 207 O LEU A 15 5.627 -0.529 -4.042 1.00 0.00 O ATOM 208 CB LEU A 15 4.429 -3.148 -2.352 1.00 0.00 C ATOM 209 CG LEU A 15 4.128 -3.833 -1.018 1.00 0.00 C ATOM 210 CD1 LEU A 15 5.436 -4.085 -0.265 1.00 0.00 C ATOM 211 CD2 LEU A 15 3.222 -2.931 -0.177 1.00 0.00 C ATOM 0 HA LEU A 15 5.958 -1.991 -1.304 1.00 0.00 H new ATOM 0 HB2 LEU A 15 3.499 -2.914 -2.870 1.00 0.00 H new ATOM 0 HB3 LEU A 15 4.994 -3.820 -2.998 1.00 0.00 H new ATOM 0 HG LEU A 15 3.627 -4.783 -1.203 1.00 0.00 H new ATOM 0 HD11 LEU A 15 5.220 -4.573 0.685 1.00 0.00 H new ATOM 0 HD12 LEU A 15 6.083 -4.726 -0.864 1.00 0.00 H new ATOM 0 HD13 LEU A 15 5.938 -3.135 -0.080 1.00 0.00 H new ATOM 0 HD21 LEU A 15 3.006 -3.417 0.774 1.00 0.00 H new ATOM 0 HD22 LEU A 15 3.724 -1.981 0.007 1.00 0.00 H new ATOM 0 HD23 LEU A 15 2.290 -2.751 -0.712 1.00 0.00 H new ATOM 223 N PRO A 16 7.064 -2.174 -3.620 1.00 0.00 N ATOM 224 CA PRO A 16 7.903 -1.879 -4.808 1.00 0.00 C ATOM 225 C PRO A 16 7.161 -2.253 -6.094 1.00 0.00 C ATOM 226 O PRO A 16 5.958 -2.423 -6.100 1.00 0.00 O ATOM 227 CB PRO A 16 9.133 -2.761 -4.605 1.00 0.00 C ATOM 228 CG PRO A 16 8.666 -3.875 -3.726 1.00 0.00 C ATOM 229 CD PRO A 16 7.581 -3.310 -2.847 1.00 0.00 C ATOM 0 HA PRO A 16 8.156 -0.823 -4.905 1.00 0.00 H new ATOM 0 HB2 PRO A 16 9.509 -3.139 -5.556 1.00 0.00 H new ATOM 0 HB3 PRO A 16 9.946 -2.204 -4.139 1.00 0.00 H new ATOM 0 HG2 PRO A 16 8.287 -4.705 -4.322 1.00 0.00 H new ATOM 0 HG3 PRO A 16 9.488 -4.263 -3.124 1.00 0.00 H new ATOM 0 HD2 PRO A 16 6.803 -4.047 -2.648 1.00 0.00 H new ATOM 0 HD3 PRO A 16 7.973 -2.992 -1.881 1.00 0.00 H new ATOM 237 N ALA A 17 7.867 -2.375 -7.185 1.00 0.00 N ATOM 238 CA ALA A 17 7.197 -2.729 -8.468 1.00 0.00 C ATOM 239 C ALA A 17 7.199 -4.245 -8.678 1.00 0.00 C ATOM 240 O ALA A 17 8.229 -4.888 -8.637 1.00 0.00 O ATOM 241 CB ALA A 17 8.029 -2.039 -9.550 1.00 0.00 C ATOM 0 H ALA A 17 8.877 -2.245 -7.243 1.00 0.00 H new ATOM 0 HA ALA A 17 6.154 -2.413 -8.485 1.00 0.00 H new ATOM 0 HB1 ALA A 17 7.600 -2.251 -10.529 1.00 0.00 H new ATOM 0 HB2 ALA A 17 8.028 -0.963 -9.379 1.00 0.00 H new ATOM 0 HB3 ALA A 17 9.053 -2.411 -9.514 1.00 0.00 H new ATOM 247 N GLY A 18 6.050 -4.820 -8.910 1.00 0.00 N ATOM 248 CA GLY A 18 5.978 -6.293 -9.132 1.00 0.00 C ATOM 249 C GLY A 18 5.677 -7.007 -7.813 1.00 0.00 C ATOM 250 O GLY A 18 5.738 -8.215 -7.729 1.00 0.00 O ATOM 0 H GLY A 18 5.156 -4.332 -8.955 1.00 0.00 H new ATOM 0 HA2 GLY A 18 5.203 -6.521 -9.864 1.00 0.00 H new ATOM 0 HA3 GLY A 18 6.921 -6.654 -9.543 1.00 0.00 H new ATOM 254 N TRP A 19 5.351 -6.279 -6.781 1.00 0.00 N ATOM 255 CA TRP A 19 5.042 -6.937 -5.481 1.00 0.00 C ATOM 256 C TRP A 19 3.613 -6.593 -5.051 1.00 0.00 C ATOM 257 O TRP A 19 3.162 -5.475 -5.201 1.00 0.00 O ATOM 258 CB TRP A 19 6.061 -6.370 -4.499 1.00 0.00 C ATOM 259 CG TRP A 19 7.305 -7.198 -4.555 1.00 0.00 C ATOM 260 CD1 TRP A 19 8.439 -6.847 -5.202 1.00 0.00 C ATOM 261 CD2 TRP A 19 7.557 -8.508 -3.966 1.00 0.00 C ATOM 262 NE1 TRP A 19 9.374 -7.855 -5.044 1.00 0.00 N ATOM 263 CE2 TRP A 19 8.877 -8.901 -4.290 1.00 0.00 C ATOM 264 CE3 TRP A 19 6.777 -9.384 -3.188 1.00 0.00 C ATOM 265 CZ2 TRP A 19 9.405 -10.119 -3.859 1.00 0.00 C ATOM 266 CZ3 TRP A 19 7.306 -10.611 -2.752 1.00 0.00 C ATOM 267 CH2 TRP A 19 8.617 -10.976 -3.087 1.00 0.00 C ATOM 0 H TRP A 19 5.285 -5.261 -6.781 1.00 0.00 H new ATOM 0 HA TRP A 19 5.102 -8.024 -5.536 1.00 0.00 H new ATOM 0 HB2 TRP A 19 6.287 -5.333 -4.748 1.00 0.00 H new ATOM 0 HB3 TRP A 19 5.652 -6.373 -3.489 1.00 0.00 H new ATOM 0 HD1 TRP A 19 8.590 -5.930 -5.752 1.00 0.00 H new ATOM 0 HE1 TRP A 19 10.315 -7.829 -5.436 1.00 0.00 H new ATOM 0 HE3 TRP A 19 5.766 -9.112 -2.924 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 10.415 -10.397 -4.120 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 6.699 -11.276 -2.156 1.00 0.00 H new ATOM 0 HH2 TRP A 19 9.018 -11.920 -2.748 1.00 0.00 H new ATOM 278 N MET A 20 2.893 -7.548 -4.531 1.00 0.00 N ATOM 279 CA MET A 20 1.490 -7.276 -4.108 1.00 0.00 C ATOM 280 C MET A 20 1.310 -7.545 -2.612 1.00 0.00 C ATOM 281 O MET A 20 2.159 -8.126 -1.967 1.00 0.00 O ATOM 282 CB MET A 20 0.642 -8.250 -4.927 1.00 0.00 C ATOM 283 CG MET A 20 1.008 -8.125 -6.407 1.00 0.00 C ATOM 284 SD MET A 20 0.471 -6.510 -7.026 1.00 0.00 S ATOM 285 CE MET A 20 -1.092 -7.056 -7.757 1.00 0.00 C ATOM 0 H MET A 20 3.215 -8.504 -4.381 1.00 0.00 H new ATOM 0 HA MET A 20 1.209 -6.236 -4.273 1.00 0.00 H new ATOM 0 HB2 MET A 20 0.810 -9.271 -4.585 1.00 0.00 H new ATOM 0 HB3 MET A 20 -0.417 -8.036 -4.784 1.00 0.00 H new ATOM 0 HG2 MET A 20 2.084 -8.237 -6.537 1.00 0.00 H new ATOM 0 HG3 MET A 20 0.533 -8.922 -6.979 1.00 0.00 H new ATOM 0 HE1 MET A 20 -1.851 -6.288 -7.609 1.00 0.00 H new ATOM 0 HE2 MET A 20 -0.954 -7.229 -8.824 1.00 0.00 H new ATOM 0 HE3 MET A 20 -1.414 -7.981 -7.278 1.00 0.00 H new ATOM 295 N ARG A 21 0.202 -7.134 -2.062 1.00 0.00 N ATOM 296 CA ARG A 21 -0.053 -7.371 -0.613 1.00 0.00 C ATOM 297 C ARG A 21 -1.323 -8.209 -0.447 1.00 0.00 C ATOM 298 O ARG A 21 -2.416 -7.754 -0.722 1.00 0.00 O ATOM 299 CB ARG A 21 -0.240 -5.979 -0.008 1.00 0.00 C ATOM 300 CG ARG A 21 -0.900 -6.103 1.367 1.00 0.00 C ATOM 301 CD ARG A 21 -1.220 -4.709 1.908 1.00 0.00 C ATOM 302 NE ARG A 21 -2.617 -4.806 2.414 1.00 0.00 N ATOM 303 CZ ARG A 21 -3.389 -3.754 2.402 1.00 0.00 C ATOM 304 NH1 ARG A 21 -2.870 -2.565 2.258 1.00 0.00 N ATOM 305 NH2 ARG A 21 -4.680 -3.891 2.533 1.00 0.00 N ATOM 0 H ARG A 21 -0.542 -6.641 -2.556 1.00 0.00 H new ATOM 0 HA ARG A 21 0.758 -7.913 -0.127 1.00 0.00 H new ATOM 0 HB2 ARG A 21 0.724 -5.478 0.084 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -0.857 -5.365 -0.665 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -1.813 -6.694 1.292 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -0.237 -6.628 2.054 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -0.530 -4.426 2.703 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -1.134 -3.953 1.128 1.00 0.00 H new ATOM 0 HE ARG A 21 -2.970 -5.694 2.770 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -1.861 -2.458 2.155 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -3.474 -1.743 2.249 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -5.086 -4.820 2.645 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -5.284 -3.069 2.524 1.00 0.00 H new ATOM 319 N VAL A 22 -1.190 -9.433 -0.016 1.00 0.00 N ATOM 320 CA VAL A 22 -2.393 -10.298 0.145 1.00 0.00 C ATOM 321 C VAL A 22 -2.654 -10.602 1.621 1.00 0.00 C ATOM 322 O VAL A 22 -1.816 -10.383 2.472 1.00 0.00 O ATOM 323 CB VAL A 22 -2.050 -11.584 -0.601 1.00 0.00 C ATOM 324 CG1 VAL A 22 -3.300 -12.459 -0.714 1.00 0.00 C ATOM 325 CG2 VAL A 22 -1.541 -11.240 -2.003 1.00 0.00 C ATOM 0 H VAL A 22 -0.303 -9.871 0.231 1.00 0.00 H new ATOM 0 HA VAL A 22 -3.292 -9.816 -0.239 1.00 0.00 H new ATOM 0 HB VAL A 22 -1.277 -12.124 -0.055 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -3.054 -13.377 -1.247 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -3.664 -12.705 0.284 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -4.074 -11.919 -1.259 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -1.296 -12.158 -2.537 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -2.314 -10.699 -2.548 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -0.650 -10.617 -1.924 1.00 0.00 H new ATOM 335 N GLN A 23 -3.815 -11.118 1.922 1.00 0.00 N ATOM 336 CA GLN A 23 -4.148 -11.457 3.335 1.00 0.00 C ATOM 337 C GLN A 23 -4.460 -12.952 3.447 1.00 0.00 C ATOM 338 O GLN A 23 -5.604 -13.359 3.426 1.00 0.00 O ATOM 339 CB GLN A 23 -5.387 -10.621 3.662 1.00 0.00 C ATOM 340 CG GLN A 23 -5.792 -10.854 5.118 1.00 0.00 C ATOM 341 CD GLN A 23 -6.263 -9.536 5.736 1.00 0.00 C ATOM 342 OE1 GLN A 23 -6.723 -8.593 4.960 1.00 0.00 O flip ATOM 343 NE2 GLN A 23 -6.212 -9.362 6.937 1.00 0.00 N flip ATOM 0 H GLN A 23 -4.551 -11.320 1.246 1.00 0.00 H new ATOM 0 HA GLN A 23 -3.328 -11.247 4.021 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -5.179 -9.564 3.496 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -6.207 -10.893 2.998 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -6.588 -11.597 5.170 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -4.948 -11.251 5.682 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -5.853 -10.099 7.544 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -6.529 -8.479 7.338 1.00 0.00 H new ATOM 352 N ASP A 24 -3.452 -13.774 3.560 1.00 0.00 N ATOM 353 CA ASP A 24 -3.696 -15.241 3.663 1.00 0.00 C ATOM 354 C ASP A 24 -4.246 -15.596 5.047 1.00 0.00 C ATOM 355 O ASP A 24 -4.365 -14.752 5.913 1.00 0.00 O ATOM 356 CB ASP A 24 -2.330 -15.886 3.445 1.00 0.00 C ATOM 357 CG ASP A 24 -2.374 -16.768 2.196 1.00 0.00 C ATOM 358 OD1 ASP A 24 -3.443 -17.268 1.884 1.00 0.00 O ATOM 359 OD2 ASP A 24 -1.338 -16.930 1.572 1.00 0.00 O ATOM 0 H ASP A 24 -2.472 -13.494 3.585 1.00 0.00 H new ATOM 0 HA ASP A 24 -4.431 -15.587 2.936 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -1.567 -15.116 3.332 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -2.055 -16.483 4.315 1.00 0.00 H new ATOM 364 N THR A 25 -4.581 -16.839 5.259 1.00 0.00 N ATOM 365 CA THR A 25 -5.125 -17.248 6.586 1.00 0.00 C ATOM 366 C THR A 25 -4.071 -17.041 7.677 1.00 0.00 C ATOM 367 O THR A 25 -4.387 -16.913 8.843 1.00 0.00 O ATOM 368 CB THR A 25 -5.457 -18.733 6.436 1.00 0.00 C ATOM 369 OG1 THR A 25 -4.269 -19.456 6.145 1.00 0.00 O ATOM 370 CG2 THR A 25 -6.464 -18.920 5.300 1.00 0.00 C ATOM 0 H THR A 25 -4.502 -17.589 4.572 1.00 0.00 H new ATOM 0 HA THR A 25 -5.998 -16.662 6.873 1.00 0.00 H new ATOM 0 HB THR A 25 -5.889 -19.105 7.365 1.00 0.00 H new ATOM 0 HG1 THR A 25 -4.480 -20.408 6.050 1.00 0.00 H new ATOM 0 HG21 THR A 25 -6.700 -19.979 5.194 1.00 0.00 H new ATOM 0 HG22 THR A 25 -7.375 -18.366 5.526 1.00 0.00 H new ATOM 0 HG23 THR A 25 -6.035 -18.549 4.369 1.00 0.00 H new ATOM 378 N SER A 26 -2.820 -17.008 7.307 1.00 0.00 N ATOM 379 CA SER A 26 -1.749 -16.809 8.325 1.00 0.00 C ATOM 380 C SER A 26 -1.574 -15.318 8.622 1.00 0.00 C ATOM 381 O SER A 26 -1.202 -14.931 9.711 1.00 0.00 O ATOM 382 CB SER A 26 -0.484 -17.382 7.687 1.00 0.00 C ATOM 383 OG SER A 26 -0.155 -18.612 8.322 1.00 0.00 O ATOM 0 H SER A 26 -2.493 -17.110 6.346 1.00 0.00 H new ATOM 0 HA SER A 26 -1.983 -17.296 9.272 1.00 0.00 H new ATOM 0 HB2 SER A 26 -0.640 -17.540 6.620 1.00 0.00 H new ATOM 0 HB3 SER A 26 0.340 -16.676 7.787 1.00 0.00 H new ATOM 0 HG SER A 26 0.655 -18.984 7.915 1.00 0.00 H new ATOM 389 N GLY A 27 -1.840 -14.480 7.659 1.00 0.00 N ATOM 390 CA GLY A 27 -1.689 -13.014 7.885 1.00 0.00 C ATOM 391 C GLY A 27 -1.536 -12.305 6.539 1.00 0.00 C ATOM 392 O GLY A 27 -1.813 -12.865 5.497 1.00 0.00 O ATOM 0 H GLY A 27 -2.155 -14.746 6.726 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -2.558 -12.626 8.416 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -0.819 -12.819 8.512 1.00 0.00 H new ATOM 396 N THR A 28 -1.096 -11.078 6.552 1.00 0.00 N ATOM 397 CA THR A 28 -0.925 -10.335 5.270 1.00 0.00 C ATOM 398 C THR A 28 0.519 -10.457 4.777 1.00 0.00 C ATOM 399 O THR A 28 1.438 -9.954 5.392 1.00 0.00 O ATOM 400 CB THR A 28 -1.255 -8.880 5.609 1.00 0.00 C ATOM 401 OG1 THR A 28 -2.489 -8.827 6.311 1.00 0.00 O ATOM 402 CG2 THR A 28 -1.365 -8.067 4.318 1.00 0.00 C ATOM 0 H THR A 28 -0.847 -10.557 7.393 1.00 0.00 H new ATOM 0 HA THR A 28 -1.565 -10.724 4.478 1.00 0.00 H new ATOM 0 HB THR A 28 -0.464 -8.463 6.233 1.00 0.00 H new ATOM 0 HG1 THR A 28 -2.701 -7.896 6.530 1.00 0.00 H new ATOM 0 HG21 THR A 28 -1.600 -7.030 4.560 1.00 0.00 H new ATOM 0 HG22 THR A 28 -0.418 -8.108 3.780 1.00 0.00 H new ATOM 0 HG23 THR A 28 -2.156 -8.482 3.693 1.00 0.00 H new ATOM 410 N TYR A 29 0.728 -11.122 3.673 1.00 0.00 N ATOM 411 CA TYR A 29 2.116 -11.268 3.150 1.00 0.00 C ATOM 412 C TYR A 29 2.263 -10.527 1.819 1.00 0.00 C ATOM 413 O TYR A 29 1.537 -9.597 1.533 1.00 0.00 O ATOM 414 CB TYR A 29 2.316 -12.772 2.956 1.00 0.00 C ATOM 415 CG TYR A 29 1.425 -13.267 1.841 1.00 0.00 C ATOM 416 CD1 TYR A 29 0.102 -13.634 2.112 1.00 0.00 C ATOM 417 CD2 TYR A 29 1.925 -13.363 0.536 1.00 0.00 C ATOM 418 CE1 TYR A 29 -0.722 -14.096 1.078 1.00 0.00 C ATOM 419 CE2 TYR A 29 1.102 -13.826 -0.497 1.00 0.00 C ATOM 420 CZ TYR A 29 -0.221 -14.192 -0.226 1.00 0.00 C ATOM 421 OH TYR A 29 -1.033 -14.648 -1.245 1.00 0.00 O ATOM 0 H TYR A 29 0.001 -11.568 3.113 1.00 0.00 H new ATOM 0 HA TYR A 29 2.857 -10.846 3.829 1.00 0.00 H new ATOM 0 HB2 TYR A 29 3.359 -12.982 2.721 1.00 0.00 H new ATOM 0 HB3 TYR A 29 2.085 -13.301 3.881 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -0.283 -13.561 3.118 1.00 0.00 H new ATOM 0 HD2 TYR A 29 2.946 -13.080 0.327 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -1.743 -14.378 1.286 1.00 0.00 H new ATOM 0 HE2 TYR A 29 1.488 -13.901 -1.503 1.00 0.00 H new ATOM 0 HH TYR A 29 -0.531 -14.652 -2.087 1.00 0.00 H new ATOM 431 N TYR A 30 3.199 -10.931 1.006 1.00 0.00 N ATOM 432 CA TYR A 30 3.393 -10.245 -0.303 1.00 0.00 C ATOM 433 C TYR A 30 3.446 -11.269 -1.440 1.00 0.00 C ATOM 434 O TYR A 30 4.034 -12.324 -1.312 1.00 0.00 O ATOM 435 CB TYR A 30 4.732 -9.518 -0.173 1.00 0.00 C ATOM 436 CG TYR A 30 4.615 -8.431 0.869 1.00 0.00 C ATOM 437 CD1 TYR A 30 3.859 -7.283 0.602 1.00 0.00 C ATOM 438 CD2 TYR A 30 5.263 -8.571 2.102 1.00 0.00 C ATOM 439 CE1 TYR A 30 3.751 -6.276 1.568 1.00 0.00 C ATOM 440 CE2 TYR A 30 5.155 -7.564 3.068 1.00 0.00 C ATOM 441 CZ TYR A 30 4.399 -6.416 2.801 1.00 0.00 C ATOM 442 OH TYR A 30 4.292 -5.423 3.753 1.00 0.00 O ATOM 0 H TYR A 30 3.837 -11.705 1.190 1.00 0.00 H new ATOM 0 HA TYR A 30 2.576 -9.561 -0.534 1.00 0.00 H new ATOM 0 HB2 TYR A 30 5.515 -10.223 0.107 1.00 0.00 H new ATOM 0 HB3 TYR A 30 5.019 -9.088 -1.132 1.00 0.00 H new ATOM 0 HD1 TYR A 30 3.359 -7.175 -0.349 1.00 0.00 H new ATOM 0 HD2 TYR A 30 5.846 -9.456 2.308 1.00 0.00 H new ATOM 0 HE1 TYR A 30 3.168 -5.391 1.362 1.00 0.00 H new ATOM 0 HE2 TYR A 30 5.655 -7.672 4.019 1.00 0.00 H new ATOM 0 HH TYR A 30 4.801 -5.678 4.551 1.00 0.00 H new ATOM 452 N TRP A 31 2.837 -10.963 -2.553 1.00 0.00 N ATOM 453 CA TRP A 31 2.853 -11.915 -3.699 1.00 0.00 C ATOM 454 C TRP A 31 3.706 -11.350 -4.838 1.00 0.00 C ATOM 455 O TRP A 31 3.418 -10.306 -5.390 1.00 0.00 O ATOM 456 CB TRP A 31 1.391 -12.045 -4.123 1.00 0.00 C ATOM 457 CG TRP A 31 1.312 -12.636 -5.496 1.00 0.00 C ATOM 458 CD1 TRP A 31 2.236 -13.460 -6.041 1.00 0.00 C ATOM 459 CD2 TRP A 31 0.273 -12.463 -6.501 1.00 0.00 C ATOM 460 NE1 TRP A 31 1.830 -13.801 -7.319 1.00 0.00 N ATOM 461 CE2 TRP A 31 0.625 -13.212 -7.648 1.00 0.00 C ATOM 462 CE3 TRP A 31 -0.930 -11.734 -6.529 1.00 0.00 C ATOM 463 CZ2 TRP A 31 -0.187 -13.238 -8.783 1.00 0.00 C ATOM 464 CZ3 TRP A 31 -1.750 -11.759 -7.669 1.00 0.00 C ATOM 465 CH2 TRP A 31 -1.379 -12.509 -8.794 1.00 0.00 C ATOM 0 H TRP A 31 2.329 -10.094 -2.718 1.00 0.00 H new ATOM 0 HA TRP A 31 3.283 -12.881 -3.435 1.00 0.00 H new ATOM 0 HB2 TRP A 31 0.852 -12.674 -3.415 1.00 0.00 H new ATOM 0 HB3 TRP A 31 0.911 -11.067 -4.110 1.00 0.00 H new ATOM 0 HD1 TRP A 31 3.142 -13.796 -5.558 1.00 0.00 H new ATOM 0 HE1 TRP A 31 2.357 -14.413 -7.942 1.00 0.00 H new ATOM 0 HE3 TRP A 31 -1.225 -11.152 -5.669 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 0.104 -13.818 -9.647 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -2.672 -11.197 -7.679 1.00 0.00 H new ATOM 0 HH2 TRP A 31 -2.014 -12.523 -9.668 1.00 0.00 H new ATOM 476 N HIS A 32 4.758 -12.034 -5.186 1.00 0.00 N ATOM 477 CA HIS A 32 5.645 -11.550 -6.280 1.00 0.00 C ATOM 478 C HIS A 32 5.034 -11.870 -7.649 1.00 0.00 C ATOM 479 O HIS A 32 4.947 -13.009 -8.057 1.00 0.00 O ATOM 480 CB HIS A 32 6.961 -12.302 -6.081 1.00 0.00 C ATOM 481 CG HIS A 32 8.115 -11.382 -6.373 1.00 0.00 C ATOM 482 ND1 HIS A 32 9.430 -11.743 -6.127 1.00 0.00 N ATOM 483 CD2 HIS A 32 8.167 -10.111 -6.891 1.00 0.00 C ATOM 484 CE1 HIS A 32 10.210 -10.711 -6.494 1.00 0.00 C ATOM 485 NE2 HIS A 32 9.491 -9.690 -6.967 1.00 0.00 N ATOM 0 H HIS A 32 5.044 -12.914 -4.757 1.00 0.00 H new ATOM 0 HA HIS A 32 5.785 -10.469 -6.250 1.00 0.00 H new ATOM 0 HB2 HIS A 32 7.028 -12.674 -5.059 1.00 0.00 H new ATOM 0 HB3 HIS A 32 6.999 -13.170 -6.739 1.00 0.00 H new ATOM 0 HD2 HIS A 32 7.310 -9.527 -7.193 1.00 0.00 H new ATOM 0 HE1 HIS A 32 11.287 -10.708 -6.416 1.00 0.00 H new ATOM 0 HE2 HIS A 32 9.838 -8.794 -7.310 1.00 0.00 H new ATOM 493 N ILE A 33 4.606 -10.858 -8.349 1.00 0.00 N ATOM 494 CA ILE A 33 3.991 -11.059 -9.691 1.00 0.00 C ATOM 495 C ILE A 33 5.019 -11.542 -10.732 1.00 0.00 C ATOM 496 O ILE A 33 4.700 -12.368 -11.565 1.00 0.00 O ATOM 497 CB ILE A 33 3.466 -9.675 -10.072 1.00 0.00 C ATOM 498 CG1 ILE A 33 2.454 -9.209 -9.022 1.00 0.00 C ATOM 499 CG2 ILE A 33 2.787 -9.743 -11.441 1.00 0.00 C ATOM 500 CD1 ILE A 33 1.890 -7.845 -9.422 1.00 0.00 C ATOM 0 H ILE A 33 4.657 -9.886 -8.044 1.00 0.00 H new ATOM 0 HA ILE A 33 3.215 -11.824 -9.666 1.00 0.00 H new ATOM 0 HB ILE A 33 4.297 -8.971 -10.116 1.00 0.00 H new ATOM 0 HG12 ILE A 33 1.646 -9.936 -8.933 1.00 0.00 H new ATOM 0 HG13 ILE A 33 2.933 -9.143 -8.045 1.00 0.00 H new ATOM 0 HG21 ILE A 33 2.413 -8.755 -11.711 1.00 0.00 H new ATOM 0 HG22 ILE A 33 3.507 -10.075 -12.188 1.00 0.00 H new ATOM 0 HG23 ILE A 33 1.956 -10.447 -11.400 1.00 0.00 H new ATOM 0 HD11 ILE A 33 1.170 -7.515 -8.673 1.00 0.00 H new ATOM 0 HD12 ILE A 33 2.702 -7.121 -9.488 1.00 0.00 H new ATOM 0 HD13 ILE A 33 1.396 -7.925 -10.390 1.00 0.00 H new ATOM 512 N PRO A 34 6.211 -10.996 -10.679 1.00 0.00 N ATOM 513 CA PRO A 34 7.256 -11.374 -11.665 1.00 0.00 C ATOM 514 C PRO A 34 7.847 -12.758 -11.368 1.00 0.00 C ATOM 515 O PRO A 34 7.857 -13.628 -12.216 1.00 0.00 O ATOM 516 CB PRO A 34 8.313 -10.286 -11.503 1.00 0.00 C ATOM 517 CG PRO A 34 8.136 -9.767 -10.112 1.00 0.00 C ATOM 518 CD PRO A 34 6.699 -9.997 -9.718 1.00 0.00 C ATOM 0 HA PRO A 34 6.862 -11.443 -12.679 1.00 0.00 H new ATOM 0 HB2 PRO A 34 9.316 -10.687 -11.648 1.00 0.00 H new ATOM 0 HB3 PRO A 34 8.177 -9.493 -12.239 1.00 0.00 H new ATOM 0 HG2 PRO A 34 8.808 -10.279 -9.424 1.00 0.00 H new ATOM 0 HG3 PRO A 34 8.380 -8.706 -10.065 1.00 0.00 H new ATOM 0 HD2 PRO A 34 6.621 -10.361 -8.693 1.00 0.00 H new ATOM 0 HD3 PRO A 34 6.119 -9.076 -9.774 1.00 0.00 H new ATOM 526 N THR A 35 8.353 -12.969 -10.185 1.00 0.00 N ATOM 527 CA THR A 35 8.953 -14.299 -9.865 1.00 0.00 C ATOM 528 C THR A 35 7.877 -15.270 -9.374 1.00 0.00 C ATOM 529 O THR A 35 8.090 -16.464 -9.304 1.00 0.00 O ATOM 530 CB THR A 35 9.969 -14.019 -8.757 1.00 0.00 C ATOM 531 OG1 THR A 35 9.280 -13.688 -7.560 1.00 0.00 O ATOM 532 CG2 THR A 35 10.871 -12.855 -9.171 1.00 0.00 C ATOM 0 H THR A 35 8.378 -12.285 -9.429 1.00 0.00 H new ATOM 0 HA THR A 35 9.415 -14.760 -10.738 1.00 0.00 H new ATOM 0 HB THR A 35 10.581 -14.905 -8.590 1.00 0.00 H new ATOM 0 HG1 THR A 35 9.777 -12.995 -7.078 1.00 0.00 H new ATOM 0 HG21 THR A 35 11.595 -12.656 -8.380 1.00 0.00 H new ATOM 0 HG22 THR A 35 11.398 -13.112 -10.090 1.00 0.00 H new ATOM 0 HG23 THR A 35 10.263 -11.966 -9.338 1.00 0.00 H new ATOM 540 N GLY A 36 6.724 -14.768 -9.034 1.00 0.00 N ATOM 541 CA GLY A 36 5.635 -15.663 -8.549 1.00 0.00 C ATOM 542 C GLY A 36 5.996 -16.214 -7.168 1.00 0.00 C ATOM 543 O GLY A 36 5.293 -17.035 -6.615 1.00 0.00 O ATOM 0 H GLY A 36 6.487 -13.777 -9.071 1.00 0.00 H new ATOM 0 HA2 GLY A 36 4.695 -15.113 -8.497 1.00 0.00 H new ATOM 0 HA3 GLY A 36 5.486 -16.484 -9.251 1.00 0.00 H new ATOM 547 N THR A 37 7.084 -15.766 -6.604 1.00 0.00 N ATOM 548 CA THR A 37 7.485 -16.264 -5.256 1.00 0.00 C ATOM 549 C THR A 37 6.698 -15.528 -4.174 1.00 0.00 C ATOM 550 O THR A 37 6.161 -14.467 -4.401 1.00 0.00 O ATOM 551 CB THR A 37 8.970 -15.937 -5.136 1.00 0.00 C ATOM 552 OG1 THR A 37 9.640 -16.324 -6.328 1.00 0.00 O ATOM 553 CG2 THR A 37 9.565 -16.685 -3.945 1.00 0.00 C ATOM 0 H THR A 37 7.713 -15.077 -7.017 1.00 0.00 H new ATOM 0 HA THR A 37 7.289 -17.329 -5.136 1.00 0.00 H new ATOM 0 HB THR A 37 9.094 -14.865 -4.985 1.00 0.00 H new ATOM 0 HG1 THR A 37 9.630 -15.580 -6.966 1.00 0.00 H new ATOM 0 HG21 THR A 37 10.626 -16.450 -3.861 1.00 0.00 H new ATOM 0 HG22 THR A 37 9.053 -16.382 -3.032 1.00 0.00 H new ATOM 0 HG23 THR A 37 9.441 -17.758 -4.091 1.00 0.00 H new ATOM 561 N THR A 38 6.631 -16.077 -2.997 1.00 0.00 N ATOM 562 CA THR A 38 5.883 -15.399 -1.897 1.00 0.00 C ATOM 563 C THR A 38 6.820 -15.119 -0.719 1.00 0.00 C ATOM 564 O THR A 38 7.789 -15.821 -0.507 1.00 0.00 O ATOM 565 CB THR A 38 4.782 -16.382 -1.491 1.00 0.00 C ATOM 566 OG1 THR A 38 5.033 -17.649 -2.084 1.00 0.00 O ATOM 567 CG2 THR A 38 3.426 -15.853 -1.965 1.00 0.00 C ATOM 0 H THR A 38 7.061 -16.967 -2.745 1.00 0.00 H new ATOM 0 HA THR A 38 5.470 -14.440 -2.210 1.00 0.00 H new ATOM 0 HB THR A 38 4.771 -16.487 -0.406 1.00 0.00 H new ATOM 0 HG1 THR A 38 4.329 -18.278 -1.822 1.00 0.00 H new ATOM 0 HG21 THR A 38 2.641 -16.552 -1.676 1.00 0.00 H new ATOM 0 HG22 THR A 38 3.234 -14.883 -1.507 1.00 0.00 H new ATOM 0 HG23 THR A 38 3.436 -15.747 -3.050 1.00 0.00 H new ATOM 575 N GLN A 39 6.541 -14.103 0.049 1.00 0.00 N ATOM 576 CA GLN A 39 7.420 -13.785 1.213 1.00 0.00 C ATOM 577 C GLN A 39 6.576 -13.320 2.402 1.00 0.00 C ATOM 578 O GLN A 39 5.365 -13.402 2.382 1.00 0.00 O ATOM 579 CB GLN A 39 8.331 -12.658 0.727 1.00 0.00 C ATOM 580 CG GLN A 39 9.399 -13.233 -0.204 1.00 0.00 C ATOM 581 CD GLN A 39 10.674 -12.393 -0.102 1.00 0.00 C ATOM 582 OE1 GLN A 39 10.794 -11.553 0.767 1.00 0.00 O ATOM 583 NE2 GLN A 39 11.637 -12.586 -0.960 1.00 0.00 N ATOM 0 H GLN A 39 5.744 -13.479 -0.077 1.00 0.00 H new ATOM 0 HA GLN A 39 7.990 -14.652 1.549 1.00 0.00 H new ATOM 0 HB2 GLN A 39 7.745 -11.902 0.203 1.00 0.00 H new ATOM 0 HB3 GLN A 39 8.802 -12.164 1.577 1.00 0.00 H new ATOM 0 HG2 GLN A 39 9.611 -14.268 0.064 1.00 0.00 H new ATOM 0 HG3 GLN A 39 9.036 -13.238 -1.232 1.00 0.00 H new ATOM 0 HE21 GLN A 39 11.536 -13.291 -1.690 1.00 0.00 H new ATOM 0 HE22 GLN A 39 12.491 -12.031 -0.901 1.00 0.00 H new ATOM 592 N TRP A 40 7.204 -12.838 3.438 1.00 0.00 N ATOM 593 CA TRP A 40 6.432 -12.376 4.628 1.00 0.00 C ATOM 594 C TRP A 40 6.995 -11.052 5.153 1.00 0.00 C ATOM 595 O TRP A 40 6.530 -10.519 6.142 1.00 0.00 O ATOM 596 CB TRP A 40 6.611 -13.484 5.663 1.00 0.00 C ATOM 597 CG TRP A 40 5.853 -14.697 5.229 1.00 0.00 C ATOM 598 CD1 TRP A 40 6.334 -15.662 4.411 1.00 0.00 C ATOM 599 CD2 TRP A 40 4.492 -15.090 5.569 1.00 0.00 C ATOM 600 NE1 TRP A 40 5.355 -16.622 4.228 1.00 0.00 N ATOM 601 CE2 TRP A 40 4.202 -16.314 4.922 1.00 0.00 C ATOM 602 CE3 TRP A 40 3.492 -14.508 6.369 1.00 0.00 C ATOM 603 CZ2 TRP A 40 2.962 -16.940 5.063 1.00 0.00 C ATOM 604 CZ3 TRP A 40 2.243 -15.136 6.513 1.00 0.00 C ATOM 605 CH2 TRP A 40 1.979 -16.349 5.861 1.00 0.00 C ATOM 0 H TRP A 40 8.217 -12.744 3.513 1.00 0.00 H new ATOM 0 HA TRP A 40 5.382 -12.197 4.394 1.00 0.00 H new ATOM 0 HB2 TRP A 40 7.668 -13.724 5.776 1.00 0.00 H new ATOM 0 HB3 TRP A 40 6.254 -13.148 6.637 1.00 0.00 H new ATOM 0 HD1 TRP A 40 7.321 -15.680 3.973 1.00 0.00 H new ATOM 0 HE1 TRP A 40 5.471 -17.455 3.651 1.00 0.00 H new ATOM 0 HE3 TRP A 40 3.685 -13.574 6.875 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 2.764 -17.874 4.559 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 1.482 -14.681 7.130 1.00 0.00 H new ATOM 0 HH2 TRP A 40 1.017 -16.826 5.976 1.00 0.00 H new ATOM 616 N GLU A 41 7.990 -10.513 4.503 1.00 0.00 N ATOM 617 CA GLU A 41 8.575 -9.224 4.972 1.00 0.00 C ATOM 618 C GLU A 41 8.358 -8.131 3.922 1.00 0.00 C ATOM 619 O GLU A 41 8.208 -8.416 2.750 1.00 0.00 O ATOM 620 CB GLU A 41 10.067 -9.504 5.153 1.00 0.00 C ATOM 621 CG GLU A 41 10.256 -10.844 5.867 1.00 0.00 C ATOM 622 CD GLU A 41 11.750 -11.155 5.981 1.00 0.00 C ATOM 623 OE1 GLU A 41 12.287 -11.734 5.051 1.00 0.00 O ATOM 624 OE2 GLU A 41 12.330 -10.809 6.997 1.00 0.00 O ATOM 0 H GLU A 41 8.423 -10.909 3.668 1.00 0.00 H new ATOM 0 HA GLU A 41 8.112 -8.875 5.895 1.00 0.00 H new ATOM 0 HB2 GLU A 41 10.564 -9.524 4.183 1.00 0.00 H new ATOM 0 HB3 GLU A 41 10.530 -8.704 5.731 1.00 0.00 H new ATOM 0 HG2 GLU A 41 9.805 -10.807 6.858 1.00 0.00 H new ATOM 0 HG3 GLU A 41 9.750 -11.636 5.316 1.00 0.00 H new ATOM 631 N PRO A 42 8.349 -6.911 4.383 1.00 0.00 N ATOM 632 CA PRO A 42 8.148 -5.753 3.479 1.00 0.00 C ATOM 633 C PRO A 42 9.411 -5.496 2.650 1.00 0.00 C ATOM 634 O PRO A 42 10.425 -5.081 3.174 1.00 0.00 O ATOM 635 CB PRO A 42 7.885 -4.594 4.436 1.00 0.00 C ATOM 636 CG PRO A 42 8.537 -4.994 5.722 1.00 0.00 C ATOM 637 CD PRO A 42 8.522 -6.500 5.780 1.00 0.00 C ATOM 0 HA PRO A 42 7.339 -5.903 2.764 1.00 0.00 H new ATOM 0 HB2 PRO A 42 8.305 -3.664 4.054 1.00 0.00 H new ATOM 0 HB3 PRO A 42 6.816 -4.429 4.571 1.00 0.00 H new ATOM 0 HG2 PRO A 42 9.559 -4.617 5.769 1.00 0.00 H new ATOM 0 HG3 PRO A 42 8.002 -4.571 6.572 1.00 0.00 H new ATOM 0 HD2 PRO A 42 9.449 -6.892 6.199 1.00 0.00 H new ATOM 0 HD3 PRO A 42 7.709 -6.867 6.407 1.00 0.00 H new ATOM 645 N PRO A 43 9.303 -5.754 1.373 1.00 0.00 N ATOM 646 CA PRO A 43 10.448 -5.547 0.454 1.00 0.00 C ATOM 647 C PRO A 43 10.676 -4.052 0.216 1.00 0.00 C ATOM 648 O PRO A 43 11.787 -3.565 0.281 1.00 0.00 O ATOM 649 CB PRO A 43 10.006 -6.241 -0.830 1.00 0.00 C ATOM 650 CG PRO A 43 8.511 -6.235 -0.780 1.00 0.00 C ATOM 651 CD PRO A 43 8.115 -6.257 0.675 1.00 0.00 C ATOM 0 HA PRO A 43 11.388 -5.940 0.843 1.00 0.00 H new ATOM 0 HB2 PRO A 43 10.373 -5.713 -1.710 1.00 0.00 H new ATOM 0 HB3 PRO A 43 10.395 -7.258 -0.883 1.00 0.00 H new ATOM 0 HG2 PRO A 43 8.113 -5.349 -1.274 1.00 0.00 H new ATOM 0 HG3 PRO A 43 8.105 -7.101 -1.303 1.00 0.00 H new ATOM 0 HD2 PRO A 43 7.245 -5.627 0.862 1.00 0.00 H new ATOM 0 HD3 PRO A 43 7.855 -7.264 1.003 1.00 0.00 H new