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= -17.5! C(o=-17!,f=-26!) USER MOD Set 1.2: A 35 THR OG1 : rot -139:sc= 0.0582! USER MOD Set 1.3: A 37 THR OG1 : rot 85:sc= -0.0561 USER MOD Set 2.1: A 23 GLN : amide:sc= 0 X(o=-1.8,f=-1.8) USER MOD Set 2.2: A 28 THR OG1 : rot 180:sc= -1.76! USER MOD Single : A 20 MET CE :methyl -104:sc= -0.807 (180deg=-4.58!) 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 29 TYR OH : rot 180:sc= -0.48 USER MOD Single : A 30 TYR OH : rot 180:sc= -0.0277 USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 GLN : amide:sc= 0 X(o=0,f=-0.23) USER MOD ----------------------------------------------------------------- ATOM 204 N LEU A 15 4.375 -0.633 -1.631 1.00 0.00 N ATOM 205 CA LEU A 15 5.379 -1.675 -1.994 1.00 0.00 C ATOM 206 C LEU A 15 6.084 -1.294 -3.297 1.00 0.00 C ATOM 207 O LEU A 15 5.656 -0.397 -3.995 1.00 0.00 O ATOM 208 CB LEU A 15 4.567 -2.958 -2.179 1.00 0.00 C ATOM 209 CG LEU A 15 4.251 -3.573 -0.814 1.00 0.00 C ATOM 210 CD1 LEU A 15 5.539 -3.710 0.001 1.00 0.00 C ATOM 211 CD2 LEU A 15 3.269 -2.671 -0.063 1.00 0.00 C ATOM 0 HA LEU A 15 6.153 -1.788 -1.235 1.00 0.00 H new ATOM 0 HB2 LEU A 15 3.642 -2.740 -2.713 1.00 0.00 H new ATOM 0 HB3 LEU A 15 5.126 -3.669 -2.788 1.00 0.00 H new ATOM 0 HG LEU A 15 3.807 -4.558 -0.957 1.00 0.00 H new ATOM 0 HD11 LEU A 15 5.310 -4.148 0.972 1.00 0.00 H new ATOM 0 HD12 LEU A 15 6.240 -4.353 -0.531 1.00 0.00 H new ATOM 0 HD13 LEU A 15 5.986 -2.726 0.143 1.00 0.00 H new ATOM 0 HD21 LEU A 15 3.044 -3.109 0.909 1.00 0.00 H new ATOM 0 HD22 LEU A 15 3.714 -1.686 0.077 1.00 0.00 H new ATOM 0 HD23 LEU A 15 2.349 -2.575 -0.640 1.00 0.00 H new ATOM 223 N PRO A 16 7.146 -1.998 -3.583 1.00 0.00 N ATOM 224 CA PRO A 16 7.922 -1.737 -4.820 1.00 0.00 C ATOM 225 C PRO A 16 7.121 -2.164 -6.053 1.00 0.00 C ATOM 226 O PRO A 16 5.915 -2.301 -6.003 1.00 0.00 O ATOM 227 CB PRO A 16 9.173 -2.595 -4.645 1.00 0.00 C ATOM 228 CG PRO A 16 8.763 -3.681 -3.704 1.00 0.00 C ATOM 229 CD PRO A 16 7.719 -3.094 -2.793 1.00 0.00 C ATOM 0 HA PRO A 16 8.157 -0.683 -4.968 1.00 0.00 H new ATOM 0 HB2 PRO A 16 9.509 -3.003 -5.598 1.00 0.00 H new ATOM 0 HB3 PRO A 16 9.999 -2.011 -4.239 1.00 0.00 H new ATOM 0 HG2 PRO A 16 8.364 -4.536 -4.250 1.00 0.00 H new ATOM 0 HG3 PRO A 16 9.618 -4.040 -3.132 1.00 0.00 H new ATOM 0 HD2 PRO A 16 6.963 -3.831 -2.523 1.00 0.00 H new ATOM 0 HD3 PRO A 16 8.157 -2.731 -1.863 1.00 0.00 H new ATOM 237 N ALA A 17 7.780 -2.367 -7.159 1.00 0.00 N ATOM 238 CA ALA A 17 7.051 -2.774 -8.396 1.00 0.00 C ATOM 239 C ALA A 17 7.034 -4.300 -8.541 1.00 0.00 C ATOM 240 O ALA A 17 8.048 -4.958 -8.417 1.00 0.00 O ATOM 241 CB ALA A 17 7.837 -2.138 -9.543 1.00 0.00 C ATOM 0 H ALA A 17 8.790 -2.269 -7.262 1.00 0.00 H new ATOM 0 HA ALA A 17 6.010 -2.452 -8.379 1.00 0.00 H new ATOM 0 HB1 ALA A 17 7.364 -2.390 -10.492 1.00 0.00 H new ATOM 0 HB2 ALA A 17 7.848 -1.055 -9.420 1.00 0.00 H new ATOM 0 HB3 ALA A 17 8.860 -2.515 -9.536 1.00 0.00 H new ATOM 247 N GLY A 18 5.886 -4.861 -8.812 1.00 0.00 N ATOM 248 CA GLY A 18 5.792 -6.340 -8.979 1.00 0.00 C ATOM 249 C GLY A 18 5.545 -7.009 -7.624 1.00 0.00 C ATOM 250 O GLY A 18 5.578 -8.215 -7.510 1.00 0.00 O ATOM 0 H GLY A 18 5.007 -4.357 -8.925 1.00 0.00 H new ATOM 0 HA2 GLY A 18 4.983 -6.585 -9.667 1.00 0.00 H new ATOM 0 HA3 GLY A 18 6.712 -6.723 -9.420 1.00 0.00 H new ATOM 254 N TRP A 19 5.297 -6.246 -6.596 1.00 0.00 N ATOM 255 CA TRP A 19 5.045 -6.865 -5.265 1.00 0.00 C ATOM 256 C TRP A 19 3.632 -6.520 -4.787 1.00 0.00 C ATOM 257 O TRP A 19 3.269 -5.366 -4.670 1.00 0.00 O ATOM 258 CB TRP A 19 6.099 -6.263 -4.342 1.00 0.00 C ATOM 259 CG TRP A 19 7.350 -7.076 -4.438 1.00 0.00 C ATOM 260 CD1 TRP A 19 8.473 -6.696 -5.087 1.00 0.00 C ATOM 261 CD2 TRP A 19 7.622 -8.400 -3.890 1.00 0.00 C ATOM 262 NE1 TRP A 19 9.421 -7.697 -4.968 1.00 0.00 N ATOM 263 CE2 TRP A 19 8.943 -8.769 -4.239 1.00 0.00 C ATOM 264 CE3 TRP A 19 6.860 -9.307 -3.129 1.00 0.00 C ATOM 265 CZ2 TRP A 19 9.488 -9.994 -3.850 1.00 0.00 C ATOM 266 CZ3 TRP A 19 7.407 -10.540 -2.736 1.00 0.00 C ATOM 267 CH2 TRP A 19 8.717 -10.882 -3.096 1.00 0.00 C ATOM 0 H TRP A 19 5.258 -5.227 -6.619 1.00 0.00 H new ATOM 0 HA TRP A 19 5.111 -7.953 -5.290 1.00 0.00 H new ATOM 0 HB2 TRP A 19 6.299 -5.229 -4.623 1.00 0.00 H new ATOM 0 HB3 TRP A 19 5.736 -6.250 -3.314 1.00 0.00 H new ATOM 0 HD1 TRP A 19 8.608 -5.763 -5.613 1.00 0.00 H new ATOM 0 HE1 TRP A 19 10.358 -7.649 -5.369 1.00 0.00 H new ATOM 0 HE3 TRP A 19 5.849 -9.053 -2.846 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 10.498 -10.253 -4.130 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 6.814 -11.229 -2.153 1.00 0.00 H new ATOM 0 HH2 TRP A 19 9.131 -11.832 -2.791 1.00 0.00 H new ATOM 278 N MET A 20 2.828 -7.514 -4.523 1.00 0.00 N ATOM 279 CA MET A 20 1.432 -7.246 -4.068 1.00 0.00 C ATOM 280 C MET A 20 1.281 -7.543 -2.575 1.00 0.00 C ATOM 281 O MET A 20 2.136 -8.145 -1.957 1.00 0.00 O ATOM 282 CB MET A 20 0.565 -8.205 -4.883 1.00 0.00 C ATOM 283 CG MET A 20 0.864 -8.029 -6.369 1.00 0.00 C ATOM 284 SD MET A 20 0.089 -6.501 -6.957 1.00 0.00 S ATOM 285 CE MET A 20 1.613 -5.573 -7.257 1.00 0.00 C ATOM 0 H MET A 20 3.077 -8.500 -4.602 1.00 0.00 H new ATOM 0 HA MET A 20 1.151 -6.203 -4.212 1.00 0.00 H new ATOM 0 HB2 MET A 20 0.761 -9.234 -4.582 1.00 0.00 H new ATOM 0 HB3 MET A 20 -0.490 -8.012 -4.689 1.00 0.00 H new ATOM 0 HG2 MET A 20 1.941 -7.991 -6.533 1.00 0.00 H new ATOM 0 HG3 MET A 20 0.486 -8.882 -6.932 1.00 0.00 H new ATOM 0 HE1 MET A 20 1.759 -4.845 -6.459 1.00 0.00 H new ATOM 0 HE2 MET A 20 2.459 -6.260 -7.281 1.00 0.00 H new ATOM 0 HE3 MET A 20 1.541 -5.054 -8.213 1.00 0.00 H new ATOM 295 N ARG A 21 0.184 -7.133 -1.998 1.00 0.00 N ATOM 296 CA ARG A 21 -0.050 -7.395 -0.550 1.00 0.00 C ATOM 297 C ARG A 21 -1.330 -8.216 -0.379 1.00 0.00 C ATOM 298 O ARG A 21 -2.424 -7.719 -0.556 1.00 0.00 O ATOM 299 CB ARG A 21 -0.206 -6.015 0.088 1.00 0.00 C ATOM 300 CG ARG A 21 0.087 -6.111 1.586 1.00 0.00 C ATOM 301 CD ARG A 21 0.059 -4.711 2.205 1.00 0.00 C ATOM 302 NE ARG A 21 1.130 -4.730 3.240 1.00 0.00 N ATOM 303 CZ ARG A 21 0.972 -4.068 4.353 1.00 0.00 C ATOM 304 NH1 ARG A 21 1.021 -2.763 4.349 1.00 0.00 N ATOM 305 NH2 ARG A 21 0.766 -4.711 5.470 1.00 0.00 N ATOM 0 H ARG A 21 -0.564 -6.625 -2.471 1.00 0.00 H new ATOM 0 HA ARG A 21 0.762 -7.958 -0.090 1.00 0.00 H new ATOM 0 HB2 ARG A 21 0.475 -5.306 -0.382 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -1.217 -5.640 -0.073 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -0.652 -6.749 2.071 1.00 0.00 H new ATOM 0 HG3 ARG A 21 1.062 -6.572 1.748 1.00 0.00 H new ATOM 0 HD2 ARG A 21 0.248 -3.943 1.455 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -0.914 -4.493 2.646 1.00 0.00 H new ATOM 0 HE ARG A 21 1.986 -5.260 3.079 1.00 0.00 H new ATOM 0 HH11 ARG A 21 1.183 -2.261 3.476 1.00 0.00 H new ATOM 0 HH12 ARG A 21 0.897 -2.245 5.219 1.00 0.00 H new ATOM 0 HH21 ARG A 21 0.729 -5.730 5.472 1.00 0.00 H new ATOM 0 HH22 ARG A 21 0.642 -4.194 6.341 1.00 0.00 H new ATOM 319 N VAL A 22 -1.206 -9.472 -0.048 1.00 0.00 N ATOM 320 CA VAL A 22 -2.422 -10.317 0.119 1.00 0.00 C ATOM 321 C VAL A 22 -2.680 -10.602 1.599 1.00 0.00 C ATOM 322 O VAL A 22 -1.835 -10.380 2.442 1.00 0.00 O ATOM 323 CB VAL A 22 -2.103 -11.614 -0.622 1.00 0.00 C ATOM 324 CG1 VAL A 22 -3.359 -12.485 -0.693 1.00 0.00 C ATOM 325 CG2 VAL A 22 -1.625 -11.287 -2.039 1.00 0.00 C ATOM 0 H VAL A 22 -0.319 -9.948 0.114 1.00 0.00 H new ATOM 0 HA VAL A 22 -3.316 -9.828 -0.268 1.00 0.00 H new ATOM 0 HB VAL A 22 -1.319 -12.153 -0.090 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -3.131 -13.410 -1.222 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -3.698 -12.718 0.316 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -4.145 -11.948 -1.224 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -1.397 -12.212 -2.569 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -2.408 -10.747 -2.572 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -0.729 -10.668 -1.987 1.00 0.00 H new ATOM 335 N GLN A 23 -3.844 -11.099 1.915 1.00 0.00 N ATOM 336 CA GLN A 23 -4.166 -11.410 3.337 1.00 0.00 C ATOM 337 C GLN A 23 -4.489 -12.899 3.483 1.00 0.00 C ATOM 338 O GLN A 23 -5.629 -13.309 3.395 1.00 0.00 O ATOM 339 CB GLN A 23 -5.394 -10.560 3.664 1.00 0.00 C ATOM 340 CG GLN A 23 -5.374 -10.187 5.148 1.00 0.00 C ATOM 341 CD GLN A 23 -6.266 -8.967 5.379 1.00 0.00 C ATOM 342 OE1 GLN A 23 -7.457 -9.099 5.575 1.00 0.00 O ATOM 343 NE2 GLN A 23 -5.735 -7.775 5.366 1.00 0.00 N ATOM 0 H GLN A 23 -4.588 -11.304 1.248 1.00 0.00 H new ATOM 0 HA GLN A 23 -3.335 -11.193 4.008 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -5.400 -9.659 3.051 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -6.304 -11.111 3.429 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -5.724 -11.026 5.750 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -4.354 -9.971 5.466 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -4.734 -7.664 5.201 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -6.320 -6.954 5.521 1.00 0.00 H new ATOM 352 N ASP A 24 -3.493 -13.713 3.702 1.00 0.00 N ATOM 353 CA ASP A 24 -3.744 -15.174 3.848 1.00 0.00 C ATOM 354 C ASP A 24 -4.208 -15.495 5.271 1.00 0.00 C ATOM 355 O ASP A 24 -4.144 -14.667 6.158 1.00 0.00 O ATOM 356 CB ASP A 24 -2.401 -15.835 3.556 1.00 0.00 C ATOM 357 CG ASP A 24 -2.530 -16.733 2.324 1.00 0.00 C ATOM 358 OD1 ASP A 24 -2.999 -16.249 1.307 1.00 0.00 O ATOM 359 OD2 ASP A 24 -2.158 -17.891 2.418 1.00 0.00 O ATOM 0 H ASP A 24 -2.517 -13.429 3.786 1.00 0.00 H new ATOM 0 HA ASP A 24 -4.526 -15.528 3.177 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -1.639 -15.074 3.386 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -2.079 -16.423 4.415 1.00 0.00 H new ATOM 364 N THR A 25 -4.675 -16.694 5.495 1.00 0.00 N ATOM 365 CA THR A 25 -5.147 -17.071 6.860 1.00 0.00 C ATOM 366 C THR A 25 -4.018 -16.897 7.881 1.00 0.00 C ATOM 367 O THR A 25 -4.257 -16.655 9.048 1.00 0.00 O ATOM 368 CB THR A 25 -5.546 -18.543 6.747 1.00 0.00 C ATOM 369 OG1 THR A 25 -4.392 -19.324 6.469 1.00 0.00 O ATOM 370 CG2 THR A 25 -6.564 -18.714 5.617 1.00 0.00 C ATOM 0 H THR A 25 -4.750 -17.429 4.792 1.00 0.00 H new ATOM 0 HA THR A 25 -5.975 -16.447 7.197 1.00 0.00 H new ATOM 0 HB THR A 25 -5.991 -18.872 7.686 1.00 0.00 H new ATOM 0 HG1 THR A 25 -4.645 -20.268 6.398 1.00 0.00 H new ATOM 0 HG21 THR A 25 -6.847 -19.764 5.538 1.00 0.00 H new ATOM 0 HG22 THR A 25 -7.449 -18.115 5.831 1.00 0.00 H new ATOM 0 HG23 THR A 25 -6.122 -18.386 4.676 1.00 0.00 H new ATOM 378 N SER A 26 -2.791 -17.019 7.453 1.00 0.00 N ATOM 379 CA SER A 26 -1.651 -16.860 8.402 1.00 0.00 C ATOM 380 C SER A 26 -1.370 -15.376 8.650 1.00 0.00 C ATOM 381 O SER A 26 -0.832 -14.999 9.673 1.00 0.00 O ATOM 382 CB SER A 26 -0.463 -17.521 7.705 1.00 0.00 C ATOM 383 OG SER A 26 -0.280 -18.829 8.230 1.00 0.00 O ATOM 0 H SER A 26 -2.528 -17.222 6.488 1.00 0.00 H new ATOM 0 HA SER A 26 -1.857 -17.309 9.374 1.00 0.00 H new ATOM 0 HB2 SER A 26 -0.638 -17.569 6.630 1.00 0.00 H new ATOM 0 HB3 SER A 26 0.438 -16.927 7.855 1.00 0.00 H new ATOM 0 HG SER A 26 0.480 -19.257 7.784 1.00 0.00 H new ATOM 389 N GLY A 27 -1.728 -14.533 7.722 1.00 0.00 N ATOM 390 CA GLY A 27 -1.482 -13.075 7.902 1.00 0.00 C ATOM 391 C GLY A 27 -1.300 -12.416 6.534 1.00 0.00 C ATOM 392 O GLY A 27 -1.351 -13.068 5.509 1.00 0.00 O ATOM 0 H GLY A 27 -2.181 -14.791 6.845 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -2.318 -12.617 8.430 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -0.594 -12.918 8.514 1.00 0.00 H new ATOM 396 N THR A 28 -1.085 -11.131 6.507 1.00 0.00 N ATOM 397 CA THR A 28 -0.899 -10.436 5.201 1.00 0.00 C ATOM 398 C THR A 28 0.552 -10.570 4.735 1.00 0.00 C ATOM 399 O THR A 28 1.466 -10.092 5.376 1.00 0.00 O ATOM 400 CB THR A 28 -1.241 -8.971 5.478 1.00 0.00 C ATOM 401 OG1 THR A 28 -2.597 -8.873 5.891 1.00 0.00 O ATOM 402 CG2 THR A 28 -1.034 -8.147 4.206 1.00 0.00 C ATOM 0 H THR A 28 -1.030 -10.532 7.331 1.00 0.00 H new ATOM 0 HA THR A 28 -1.526 -10.858 4.415 1.00 0.00 H new ATOM 0 HB THR A 28 -0.591 -8.589 6.266 1.00 0.00 H new ATOM 0 HG1 THR A 28 -2.817 -7.935 6.070 1.00 0.00 H new ATOM 0 HG21 THR A 28 -1.278 -7.103 4.405 1.00 0.00 H new ATOM 0 HG22 THR A 28 0.006 -8.222 3.889 1.00 0.00 H new ATOM 0 HG23 THR A 28 -1.682 -8.527 3.417 1.00 0.00 H new ATOM 410 N TYR A 29 0.771 -11.218 3.623 1.00 0.00 N ATOM 411 CA TYR A 29 2.167 -11.378 3.123 1.00 0.00 C ATOM 412 C TYR A 29 2.350 -10.617 1.808 1.00 0.00 C ATOM 413 O TYR A 29 1.663 -9.651 1.539 1.00 0.00 O ATOM 414 CB TYR A 29 2.345 -12.882 2.909 1.00 0.00 C ATOM 415 CG TYR A 29 1.408 -13.362 1.828 1.00 0.00 C ATOM 416 CD1 TYR A 29 0.099 -13.742 2.151 1.00 0.00 C ATOM 417 CD2 TYR A 29 1.849 -13.430 0.500 1.00 0.00 C ATOM 418 CE1 TYR A 29 -0.768 -14.190 1.148 1.00 0.00 C ATOM 419 CE2 TYR A 29 0.981 -13.879 -0.502 1.00 0.00 C ATOM 420 CZ TYR A 29 -0.327 -14.258 -0.180 1.00 0.00 C ATOM 421 OH TYR A 29 -1.181 -14.700 -1.169 1.00 0.00 O ATOM 0 H TYR A 29 0.048 -11.642 3.042 1.00 0.00 H new ATOM 0 HA TYR A 29 2.903 -10.980 3.821 1.00 0.00 H new ATOM 0 HB2 TYR A 29 3.376 -13.099 2.631 1.00 0.00 H new ATOM 0 HB3 TYR A 29 2.146 -13.416 3.838 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -0.241 -13.689 3.175 1.00 0.00 H new ATOM 0 HD2 TYR A 29 2.858 -13.136 0.250 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -1.777 -14.483 1.398 1.00 0.00 H new ATOM 0 HE2 TYR A 29 1.321 -13.933 -1.526 1.00 0.00 H new ATOM 0 HH TYR A 29 -0.718 -14.685 -2.032 1.00 0.00 H new ATOM 431 N TYR A 30 3.274 -11.037 0.989 1.00 0.00 N ATOM 432 CA TYR A 30 3.501 -10.331 -0.304 1.00 0.00 C ATOM 433 C TYR A 30 3.520 -11.331 -1.462 1.00 0.00 C ATOM 434 O TYR A 30 4.041 -12.422 -1.344 1.00 0.00 O ATOM 435 CB TYR A 30 4.867 -9.661 -0.151 1.00 0.00 C ATOM 436 CG TYR A 30 4.773 -8.558 0.876 1.00 0.00 C ATOM 437 CD1 TYR A 30 4.124 -7.359 0.559 1.00 0.00 C ATOM 438 CD2 TYR A 30 5.333 -8.735 2.147 1.00 0.00 C ATOM 439 CE1 TYR A 30 4.035 -6.337 1.511 1.00 0.00 C ATOM 440 CE2 TYR A 30 5.245 -7.713 3.100 1.00 0.00 C ATOM 441 CZ TYR A 30 4.596 -6.513 2.781 1.00 0.00 C ATOM 442 OH TYR A 30 4.508 -5.506 3.721 1.00 0.00 O ATOM 0 H TYR A 30 3.882 -11.838 1.159 1.00 0.00 H new ATOM 0 HA TYR A 30 2.713 -9.611 -0.524 1.00 0.00 H new ATOM 0 HB2 TYR A 30 5.612 -10.395 0.155 1.00 0.00 H new ATOM 0 HB3 TYR A 30 5.194 -9.255 -1.108 1.00 0.00 H new ATOM 0 HD1 TYR A 30 3.692 -7.222 -0.421 1.00 0.00 H new ATOM 0 HD2 TYR A 30 5.833 -9.660 2.392 1.00 0.00 H new ATOM 0 HE1 TYR A 30 3.533 -5.413 1.266 1.00 0.00 H new ATOM 0 HE2 TYR A 30 5.677 -7.850 4.080 1.00 0.00 H new ATOM 0 HH TYR A 30 4.948 -5.792 4.549 1.00 0.00 H new ATOM 452 N TRP A 31 2.956 -10.967 -2.583 1.00 0.00 N ATOM 453 CA TRP A 31 2.944 -11.898 -3.747 1.00 0.00 C ATOM 454 C TRP A 31 3.780 -11.321 -4.893 1.00 0.00 C ATOM 455 O TRP A 31 3.420 -10.335 -5.505 1.00 0.00 O ATOM 456 CB TRP A 31 1.476 -12.010 -4.155 1.00 0.00 C ATOM 457 CG TRP A 31 1.377 -12.646 -5.504 1.00 0.00 C ATOM 458 CD1 TRP A 31 2.283 -13.504 -6.027 1.00 0.00 C ATOM 459 CD2 TRP A 31 0.333 -12.492 -6.509 1.00 0.00 C ATOM 460 NE1 TRP A 31 1.861 -13.886 -7.288 1.00 0.00 N ATOM 461 CE2 TRP A 31 0.665 -13.289 -7.630 1.00 0.00 C ATOM 462 CE3 TRP A 31 -0.859 -11.745 -6.556 1.00 0.00 C ATOM 463 CZ2 TRP A 31 -0.156 -13.344 -8.757 1.00 0.00 C ATOM 464 CZ3 TRP A 31 -1.687 -11.799 -7.689 1.00 0.00 C ATOM 465 CH2 TRP A 31 -1.337 -12.597 -8.787 1.00 0.00 C ATOM 0 H TRP A 31 2.504 -10.067 -2.742 1.00 0.00 H new ATOM 0 HA TRP A 31 3.370 -12.871 -3.501 1.00 0.00 H new ATOM 0 HB2 TRP A 31 0.929 -12.602 -3.422 1.00 0.00 H new ATOM 0 HB3 TRP A 31 1.017 -11.022 -4.173 1.00 0.00 H new ATOM 0 HD1 TRP A 31 3.188 -13.836 -5.540 1.00 0.00 H new ATOM 0 HE1 TRP A 31 2.372 -14.530 -7.891 1.00 0.00 H new ATOM 0 HE3 TRP A 31 -1.139 -11.127 -5.716 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 0.119 -13.960 -9.601 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -2.599 -11.222 -7.715 1.00 0.00 H new ATOM 0 HH2 TRP A 31 -1.979 -12.635 -9.655 1.00 0.00 H new ATOM 476 N HIS A 32 4.893 -11.931 -5.181 1.00 0.00 N ATOM 477 CA HIS A 32 5.764 -11.429 -6.282 1.00 0.00 C ATOM 478 C HIS A 32 5.179 -11.820 -7.643 1.00 0.00 C ATOM 479 O HIS A 32 5.214 -12.965 -8.042 1.00 0.00 O ATOM 480 CB HIS A 32 7.116 -12.107 -6.057 1.00 0.00 C ATOM 481 CG HIS A 32 8.223 -11.139 -6.374 1.00 0.00 C ATOM 482 ND1 HIS A 32 9.555 -11.429 -6.120 1.00 0.00 N ATOM 483 CD2 HIS A 32 8.211 -9.882 -6.925 1.00 0.00 C ATOM 484 CE1 HIS A 32 10.284 -10.370 -6.517 1.00 0.00 C ATOM 485 NE2 HIS A 32 9.514 -9.398 -7.015 1.00 0.00 N ATOM 0 H HIS A 32 5.241 -12.760 -4.700 1.00 0.00 H new ATOM 0 HA HIS A 32 5.850 -10.342 -6.279 1.00 0.00 H new ATOM 0 HB2 HIS A 32 7.198 -12.444 -5.024 1.00 0.00 H new ATOM 0 HB3 HIS A 32 7.200 -12.992 -6.688 1.00 0.00 H new ATOM 0 HD2 HIS A 32 7.326 -9.349 -7.241 1.00 0.00 H new ATOM 0 HE1 HIS A 32 11.360 -10.313 -6.442 1.00 0.00 H new ATOM 0 HE2 HIS A 32 9.816 -8.495 -7.382 1.00 0.00 H new ATOM 493 N ILE A 33 4.639 -10.868 -8.349 1.00 0.00 N ATOM 494 CA ILE A 33 4.041 -11.156 -9.684 1.00 0.00 C ATOM 495 C ILE A 33 5.103 -11.599 -10.707 1.00 0.00 C ATOM 496 O ILE A 33 4.846 -12.477 -11.507 1.00 0.00 O ATOM 497 CB ILE A 33 3.420 -9.828 -10.120 1.00 0.00 C ATOM 498 CG1 ILE A 33 2.481 -9.312 -9.020 1.00 0.00 C ATOM 499 CG2 ILE A 33 2.632 -10.039 -11.415 1.00 0.00 C ATOM 500 CD1 ILE A 33 1.597 -8.195 -9.579 1.00 0.00 C ATOM 0 H ILE A 33 4.585 -9.892 -8.056 1.00 0.00 H new ATOM 0 HA ILE A 33 3.320 -11.971 -9.627 1.00 0.00 H new ATOM 0 HB ILE A 33 4.208 -9.095 -10.290 1.00 0.00 H new ATOM 0 HG12 ILE A 33 1.861 -10.127 -8.646 1.00 0.00 H new ATOM 0 HG13 ILE A 33 3.063 -8.941 -8.176 1.00 0.00 H new ATOM 0 HG21 ILE A 33 2.188 -9.094 -11.729 1.00 0.00 H new ATOM 0 HG22 ILE A 33 3.303 -10.401 -12.194 1.00 0.00 H new ATOM 0 HG23 ILE A 33 1.843 -10.772 -11.246 1.00 0.00 H new ATOM 0 HD11 ILE A 33 0.932 -7.831 -8.796 1.00 0.00 H new ATOM 0 HD12 ILE A 33 2.224 -7.376 -9.932 1.00 0.00 H new ATOM 0 HD13 ILE A 33 1.004 -8.581 -10.408 1.00 0.00 H new ATOM 512 N PRO A 34 6.251 -10.963 -10.679 1.00 0.00 N ATOM 513 CA PRO A 34 7.321 -11.299 -11.654 1.00 0.00 C ATOM 514 C PRO A 34 8.005 -12.631 -11.316 1.00 0.00 C ATOM 515 O PRO A 34 8.104 -13.511 -12.147 1.00 0.00 O ATOM 516 CB PRO A 34 8.299 -10.136 -11.529 1.00 0.00 C ATOM 517 CG PRO A 34 8.083 -9.583 -10.156 1.00 0.00 C ATOM 518 CD PRO A 34 6.661 -9.893 -9.759 1.00 0.00 C ATOM 0 HA PRO A 34 6.934 -11.427 -12.665 1.00 0.00 H new ATOM 0 HB2 PRO A 34 9.328 -10.472 -11.660 1.00 0.00 H new ATOM 0 HB3 PRO A 34 8.111 -9.380 -12.291 1.00 0.00 H new ATOM 0 HG2 PRO A 34 8.784 -10.028 -9.449 1.00 0.00 H new ATOM 0 HG3 PRO A 34 8.258 -8.507 -10.144 1.00 0.00 H new ATOM 0 HD2 PRO A 34 6.600 -10.217 -8.720 1.00 0.00 H new ATOM 0 HD3 PRO A 34 6.021 -9.017 -9.858 1.00 0.00 H new ATOM 526 N THR A 35 8.489 -12.786 -10.114 1.00 0.00 N ATOM 527 CA THR A 35 9.177 -14.062 -9.753 1.00 0.00 C ATOM 528 C THR A 35 8.164 -15.104 -9.273 1.00 0.00 C ATOM 529 O THR A 35 8.495 -16.254 -9.065 1.00 0.00 O ATOM 530 CB THR A 35 10.134 -13.687 -8.622 1.00 0.00 C ATOM 531 OG1 THR A 35 9.389 -13.456 -7.436 1.00 0.00 O ATOM 532 CG2 THR A 35 10.906 -12.422 -9.000 1.00 0.00 C ATOM 0 H THR A 35 8.439 -12.091 -9.369 1.00 0.00 H new ATOM 0 HA THR A 35 9.697 -14.501 -10.604 1.00 0.00 H new ATOM 0 HB THR A 35 10.840 -14.501 -8.456 1.00 0.00 H new ATOM 0 HG1 THR A 35 9.749 -12.672 -6.971 1.00 0.00 H new ATOM 0 HG21 THR A 35 11.588 -12.157 -8.192 1.00 0.00 H new ATOM 0 HG22 THR A 35 11.476 -12.602 -9.911 1.00 0.00 H new ATOM 0 HG23 THR A 35 10.205 -11.604 -9.167 1.00 0.00 H new ATOM 540 N GLY A 36 6.934 -14.712 -9.098 1.00 0.00 N ATOM 541 CA GLY A 36 5.900 -15.682 -8.633 1.00 0.00 C ATOM 542 C GLY A 36 6.282 -16.230 -7.255 1.00 0.00 C ATOM 543 O GLY A 36 5.700 -17.181 -6.776 1.00 0.00 O ATOM 0 H GLY A 36 6.598 -13.762 -9.256 1.00 0.00 H new ATOM 0 HA2 GLY A 36 4.927 -15.193 -8.583 1.00 0.00 H new ATOM 0 HA3 GLY A 36 5.809 -16.500 -9.347 1.00 0.00 H new ATOM 547 N THR A 37 7.253 -15.638 -6.611 1.00 0.00 N ATOM 548 CA THR A 37 7.658 -16.133 -5.263 1.00 0.00 C ATOM 549 C THR A 37 6.803 -15.469 -4.185 1.00 0.00 C ATOM 550 O THR A 37 6.262 -14.406 -4.382 1.00 0.00 O ATOM 551 CB THR A 37 9.117 -15.714 -5.104 1.00 0.00 C ATOM 552 OG1 THR A 37 9.807 -15.917 -6.328 1.00 0.00 O ATOM 553 CG2 THR A 37 9.771 -16.545 -4.001 1.00 0.00 C ATOM 0 H THR A 37 7.781 -14.837 -6.958 1.00 0.00 H new ATOM 0 HA THR A 37 7.529 -17.211 -5.166 1.00 0.00 H new ATOM 0 HB THR A 37 9.163 -14.659 -4.836 1.00 0.00 H new ATOM 0 HG1 THR A 37 9.675 -15.140 -6.911 1.00 0.00 H new ATOM 0 HG21 THR A 37 10.813 -16.245 -3.889 1.00 0.00 H new ATOM 0 HG22 THR A 37 9.243 -16.382 -3.061 1.00 0.00 H new ATOM 0 HG23 THR A 37 9.724 -17.601 -4.265 1.00 0.00 H new ATOM 561 N THR A 38 6.688 -16.083 -3.046 1.00 0.00 N ATOM 562 CA THR A 38 5.874 -15.475 -1.955 1.00 0.00 C ATOM 563 C THR A 38 6.740 -15.254 -0.713 1.00 0.00 C ATOM 564 O THR A 38 7.723 -15.936 -0.501 1.00 0.00 O ATOM 565 CB THR A 38 4.759 -16.483 -1.669 1.00 0.00 C ATOM 566 OG1 THR A 38 5.056 -17.715 -2.310 1.00 0.00 O ATOM 567 CG2 THR A 38 3.431 -15.934 -2.199 1.00 0.00 C ATOM 0 H THR A 38 7.120 -16.979 -2.820 1.00 0.00 H new ATOM 0 HA THR A 38 5.470 -14.503 -2.236 1.00 0.00 H new ATOM 0 HB THR A 38 4.682 -16.647 -0.594 1.00 0.00 H new ATOM 0 HG1 THR A 38 4.342 -18.360 -2.125 1.00 0.00 H new ATOM 0 HG21 THR A 38 2.635 -16.650 -1.997 1.00 0.00 H new ATOM 0 HG22 THR A 38 3.204 -14.990 -1.704 1.00 0.00 H new ATOM 0 HG23 THR A 38 3.508 -15.771 -3.274 1.00 0.00 H new ATOM 575 N GLN A 39 6.388 -14.303 0.109 1.00 0.00 N ATOM 576 CA GLN A 39 7.196 -14.041 1.334 1.00 0.00 C ATOM 577 C GLN A 39 6.289 -13.569 2.474 1.00 0.00 C ATOM 578 O GLN A 39 5.205 -14.080 2.668 1.00 0.00 O ATOM 579 CB GLN A 39 8.176 -12.940 0.930 1.00 0.00 C ATOM 580 CG GLN A 39 8.995 -13.403 -0.277 1.00 0.00 C ATOM 581 CD GLN A 39 10.316 -12.634 -0.325 1.00 0.00 C ATOM 582 OE1 GLN A 39 10.326 -11.423 -0.427 1.00 0.00 O ATOM 583 NE2 GLN A 39 11.442 -13.291 -0.256 1.00 0.00 N ATOM 0 H GLN A 39 5.577 -13.697 -0.015 1.00 0.00 H new ATOM 0 HA GLN A 39 7.711 -14.933 1.691 1.00 0.00 H new ATOM 0 HB2 GLN A 39 7.633 -12.027 0.686 1.00 0.00 H new ATOM 0 HB3 GLN A 39 8.838 -12.704 1.763 1.00 0.00 H new ATOM 0 HG2 GLN A 39 9.188 -14.474 -0.209 1.00 0.00 H new ATOM 0 HG3 GLN A 39 8.433 -13.238 -1.196 1.00 0.00 H new ATOM 0 HE21 GLN A 39 11.435 -14.307 -0.170 1.00 0.00 H new ATOM 0 HE22 GLN A 39 12.329 -12.788 -0.288 1.00 0.00 H new ATOM 592 N TRP A 40 6.724 -12.597 3.231 1.00 0.00 N ATOM 593 CA TRP A 40 5.883 -12.097 4.357 1.00 0.00 C ATOM 594 C TRP A 40 6.284 -10.666 4.723 1.00 0.00 C ATOM 595 O TRP A 40 5.452 -9.842 5.048 1.00 0.00 O ATOM 596 CB TRP A 40 6.173 -13.049 5.518 1.00 0.00 C ATOM 597 CG TRP A 40 5.698 -14.423 5.169 1.00 0.00 C ATOM 598 CD1 TRP A 40 6.469 -15.398 4.634 1.00 0.00 C ATOM 599 CD2 TRP A 40 4.365 -14.990 5.316 1.00 0.00 C ATOM 600 NE1 TRP A 40 5.693 -16.528 4.446 1.00 0.00 N ATOM 601 CE2 TRP A 40 4.389 -16.326 4.851 1.00 0.00 C ATOM 602 CE3 TRP A 40 3.148 -14.481 5.804 1.00 0.00 C ATOM 603 CZ2 TRP A 40 3.247 -17.128 4.868 1.00 0.00 C ATOM 604 CZ3 TRP A 40 1.997 -15.284 5.823 1.00 0.00 C ATOM 605 CH2 TRP A 40 2.047 -16.606 5.357 1.00 0.00 C ATOM 0 H TRP A 40 7.623 -12.129 3.119 1.00 0.00 H new ATOM 0 HA TRP A 40 4.823 -12.073 4.103 1.00 0.00 H new ATOM 0 HB2 TRP A 40 7.242 -13.066 5.730 1.00 0.00 H new ATOM 0 HB3 TRP A 40 5.674 -12.699 6.422 1.00 0.00 H new ATOM 0 HD1 TRP A 40 7.518 -15.309 4.393 1.00 0.00 H new ATOM 0 HE1 TRP A 40 6.042 -17.403 4.056 1.00 0.00 H new ATOM 0 HE3 TRP A 40 3.099 -13.465 6.167 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 3.291 -18.145 4.506 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 1.068 -14.882 6.199 1.00 0.00 H new ATOM 0 HH2 TRP A 40 1.159 -17.220 5.376 1.00 0.00 H new ATOM 616 N GLU A 41 7.553 -10.363 4.670 1.00 0.00 N ATOM 617 CA GLU A 41 8.006 -8.984 5.014 1.00 0.00 C ATOM 618 C GLU A 41 8.004 -8.100 3.765 1.00 0.00 C ATOM 619 O GLU A 41 7.988 -8.592 2.655 1.00 0.00 O ATOM 620 CB GLU A 41 9.432 -9.157 5.541 1.00 0.00 C ATOM 621 CG GLU A 41 9.425 -10.115 6.733 1.00 0.00 C ATOM 622 CD GLU A 41 10.800 -10.101 7.404 1.00 0.00 C ATOM 623 OE1 GLU A 41 11.288 -9.020 7.688 1.00 0.00 O ATOM 624 OE2 GLU A 41 11.341 -11.173 7.624 1.00 0.00 O ATOM 0 H GLU A 41 8.295 -11.010 4.404 1.00 0.00 H new ATOM 0 HA GLU A 41 7.354 -8.506 5.745 1.00 0.00 H new ATOM 0 HB2 GLU A 41 10.077 -9.545 4.753 1.00 0.00 H new ATOM 0 HB3 GLU A 41 9.840 -8.191 5.840 1.00 0.00 H new ATOM 0 HG2 GLU A 41 8.657 -9.819 7.447 1.00 0.00 H new ATOM 0 HG3 GLU A 41 9.180 -11.124 6.401 1.00 0.00 H new ATOM 631 N PRO A 42 8.021 -6.815 3.993 1.00 0.00 N ATOM 632 CA PRO A 42 8.026 -5.842 2.875 1.00 0.00 C ATOM 633 C PRO A 42 9.397 -5.826 2.190 1.00 0.00 C ATOM 634 O PRO A 42 10.386 -5.459 2.794 1.00 0.00 O ATOM 635 CB PRO A 42 7.740 -4.508 3.558 1.00 0.00 C ATOM 636 CG PRO A 42 8.195 -4.691 4.972 1.00 0.00 C ATOM 637 CD PRO A 42 8.041 -6.153 5.303 1.00 0.00 C ATOM 0 HA PRO A 42 7.300 -6.077 2.096 1.00 0.00 H new ATOM 0 HB2 PRO A 42 8.277 -3.693 3.073 1.00 0.00 H new ATOM 0 HB3 PRO A 42 6.679 -4.261 3.514 1.00 0.00 H new ATOM 0 HG2 PRO A 42 9.233 -4.378 5.086 1.00 0.00 H new ATOM 0 HG3 PRO A 42 7.601 -4.078 5.650 1.00 0.00 H new ATOM 0 HD2 PRO A 42 8.866 -6.512 5.919 1.00 0.00 H new ATOM 0 HD3 PRO A 42 7.123 -6.341 5.859 1.00 0.00 H new ATOM 645 N PRO A 43 9.407 -6.228 0.949 1.00 0.00 N ATOM 646 CA PRO A 43 10.670 -6.266 0.171 1.00 0.00 C ATOM 647 C PRO A 43 11.129 -4.846 -0.175 1.00 0.00 C ATOM 648 O PRO A 43 10.379 -4.054 -0.709 1.00 0.00 O ATOM 649 CB PRO A 43 10.291 -7.041 -1.089 1.00 0.00 C ATOM 650 CG PRO A 43 8.815 -6.849 -1.231 1.00 0.00 C ATOM 651 CD PRO A 43 8.258 -6.681 0.159 1.00 0.00 C ATOM 0 HA PRO A 43 11.496 -6.725 0.715 1.00 0.00 H new ATOM 0 HB2 PRO A 43 10.824 -6.662 -1.961 1.00 0.00 H new ATOM 0 HB3 PRO A 43 10.545 -8.097 -0.994 1.00 0.00 H new ATOM 0 HG2 PRO A 43 8.597 -5.973 -1.842 1.00 0.00 H new ATOM 0 HG3 PRO A 43 8.360 -7.706 -1.728 1.00 0.00 H new ATOM 0 HD2 PRO A 43 7.448 -5.952 0.179 1.00 0.00 H new ATOM 0 HD3 PRO A 43 7.854 -7.618 0.543 1.00 0.00 H new