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= -15.9! C(o=-14!,f=-24!) USER MOD Set 1.2: A 35 THR OG1 : rot -128:sc= 1.12! USER MOD Set 1.3: A 37 THR OG1 : rot 113:sc= 0.613 USER MOD Set 2.1: A 23 GLN : amide:sc= -1.46 K(o=-5.1,f=-8.8!) USER MOD Set 2.2: A 28 THR OG1 : rot 180:sc= -3.64! USER MOD Single : A 20 MET CE :methyl -100:sc= -0.428 (180deg=-0.936) USER MOD Single : A 25 THR OG1 : rot 180:sc=-0.000212 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 TYR OH : rot 165:sc= -0.0324 USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot 180:sc= 0.0128 USER MOD Single : A 39 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 204 N LEU A 15 4.036 -0.918 -1.863 1.00 0.00 N ATOM 205 CA LEU A 15 5.153 -1.866 -2.140 1.00 0.00 C ATOM 206 C LEU A 15 5.890 -1.449 -3.416 1.00 0.00 C ATOM 207 O LEU A 15 5.446 -0.568 -4.127 1.00 0.00 O ATOM 208 CB LEU A 15 4.479 -3.226 -2.331 1.00 0.00 C ATOM 209 CG LEU A 15 4.378 -3.938 -0.981 1.00 0.00 C ATOM 210 CD1 LEU A 15 5.777 -4.339 -0.507 1.00 0.00 C ATOM 211 CD2 LEU A 15 3.746 -2.995 0.045 1.00 0.00 C ATOM 0 HA LEU A 15 5.890 -1.886 -1.337 1.00 0.00 H new ATOM 0 HB2 LEU A 15 3.486 -3.095 -2.760 1.00 0.00 H new ATOM 0 HB3 LEU A 15 5.052 -3.833 -3.032 1.00 0.00 H new ATOM 0 HG LEU A 15 3.761 -4.830 -1.087 1.00 0.00 H new ATOM 0 HD11 LEU A 15 5.704 -4.846 0.455 1.00 0.00 H new ATOM 0 HD12 LEU A 15 6.230 -5.009 -1.237 1.00 0.00 H new ATOM 0 HD13 LEU A 15 6.395 -3.447 -0.401 1.00 0.00 H new ATOM 0 HD21 LEU A 15 3.673 -3.501 1.008 1.00 0.00 H new ATOM 0 HD22 LEU A 15 4.365 -2.104 0.149 1.00 0.00 H new ATOM 0 HD23 LEU A 15 2.749 -2.708 -0.290 1.00 0.00 H new ATOM 223 N PRO A 16 6.993 -2.100 -3.665 1.00 0.00 N ATOM 224 CA PRO A 16 7.800 -1.795 -4.872 1.00 0.00 C ATOM 225 C PRO A 16 7.043 -2.208 -6.138 1.00 0.00 C ATOM 226 O PRO A 16 5.838 -2.360 -6.129 1.00 0.00 O ATOM 227 CB PRO A 16 9.064 -2.632 -4.678 1.00 0.00 C ATOM 228 CG PRO A 16 8.646 -3.741 -3.768 1.00 0.00 C ATOM 229 CD PRO A 16 7.590 -3.172 -2.860 1.00 0.00 C ATOM 0 HA PRO A 16 8.019 -0.734 -4.990 1.00 0.00 H new ATOM 0 HB2 PRO A 16 9.434 -3.017 -5.628 1.00 0.00 H new ATOM 0 HB3 PRO A 16 9.868 -2.041 -4.239 1.00 0.00 H new ATOM 0 HG2 PRO A 16 8.255 -4.584 -4.338 1.00 0.00 H new ATOM 0 HG3 PRO A 16 9.494 -4.111 -3.192 1.00 0.00 H new ATOM 0 HD2 PRO A 16 6.852 -3.924 -2.581 1.00 0.00 H new ATOM 0 HD3 PRO A 16 8.020 -2.788 -1.935 1.00 0.00 H new ATOM 237 N ALA A 17 7.737 -2.377 -7.229 1.00 0.00 N ATOM 238 CA ALA A 17 7.049 -2.764 -8.495 1.00 0.00 C ATOM 239 C ALA A 17 6.966 -4.286 -8.633 1.00 0.00 C ATOM 240 O ALA A 17 7.954 -4.987 -8.529 1.00 0.00 O ATOM 241 CB ALA A 17 7.914 -2.174 -9.611 1.00 0.00 C ATOM 0 H ALA A 17 8.748 -2.265 -7.300 1.00 0.00 H new ATOM 0 HA ALA A 17 6.024 -2.395 -8.526 1.00 0.00 H new ATOM 0 HB1 ALA A 17 7.474 -2.415 -10.579 1.00 0.00 H new ATOM 0 HB2 ALA A 17 7.967 -1.091 -9.496 1.00 0.00 H new ATOM 0 HB3 ALA A 17 8.918 -2.594 -9.554 1.00 0.00 H new ATOM 247 N GLY A 18 5.791 -4.800 -8.883 1.00 0.00 N ATOM 248 CA GLY A 18 5.632 -6.274 -9.047 1.00 0.00 C ATOM 249 C GLY A 18 5.352 -6.934 -7.697 1.00 0.00 C ATOM 250 O GLY A 18 5.012 -8.094 -7.633 1.00 0.00 O ATOM 0 H GLY A 18 4.931 -4.260 -8.981 1.00 0.00 H new ATOM 0 HA2 GLY A 18 4.815 -6.483 -9.738 1.00 0.00 H new ATOM 0 HA3 GLY A 18 6.536 -6.697 -9.485 1.00 0.00 H new ATOM 254 N TRP A 19 5.483 -6.219 -6.615 1.00 0.00 N ATOM 255 CA TRP A 19 5.210 -6.847 -5.290 1.00 0.00 C ATOM 256 C TRP A 19 3.796 -6.495 -4.824 1.00 0.00 C ATOM 257 O TRP A 19 3.393 -5.349 -4.835 1.00 0.00 O ATOM 258 CB TRP A 19 6.265 -6.272 -4.347 1.00 0.00 C ATOM 259 CG TRP A 19 7.512 -7.095 -4.446 1.00 0.00 C ATOM 260 CD1 TRP A 19 8.639 -6.727 -5.098 1.00 0.00 C ATOM 261 CD2 TRP A 19 7.775 -8.420 -3.894 1.00 0.00 C ATOM 262 NE1 TRP A 19 9.577 -7.735 -4.976 1.00 0.00 N ATOM 263 CE2 TRP A 19 9.092 -8.801 -4.243 1.00 0.00 C ATOM 264 CE3 TRP A 19 7.006 -9.317 -3.130 1.00 0.00 C ATOM 265 CZ2 TRP A 19 9.628 -10.027 -3.850 1.00 0.00 C ATOM 266 CZ3 TRP A 19 7.544 -10.554 -2.732 1.00 0.00 C ATOM 267 CH2 TRP A 19 8.851 -10.907 -3.092 1.00 0.00 C ATOM 0 H TRP A 19 5.764 -5.239 -6.588 1.00 0.00 H new ATOM 0 HA TRP A 19 5.263 -7.935 -5.326 1.00 0.00 H new ATOM 0 HB2 TRP A 19 6.477 -5.235 -4.608 1.00 0.00 H new ATOM 0 HB3 TRP A 19 5.894 -6.273 -3.322 1.00 0.00 H new ATOM 0 HD1 TRP A 19 8.782 -5.797 -5.628 1.00 0.00 H new ATOM 0 HE1 TRP A 19 10.514 -7.696 -5.378 1.00 0.00 H new ATOM 0 HE3 TRP A 19 5.997 -9.054 -2.848 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 10.636 -10.294 -4.129 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 6.946 -11.236 -2.145 1.00 0.00 H new ATOM 0 HH2 TRP A 19 9.258 -11.859 -2.784 1.00 0.00 H new ATOM 278 N MET A 20 3.035 -7.480 -4.429 1.00 0.00 N ATOM 279 CA MET A 20 1.638 -7.214 -3.978 1.00 0.00 C ATOM 280 C MET A 20 1.475 -7.540 -2.492 1.00 0.00 C ATOM 281 O MET A 20 2.299 -8.202 -1.894 1.00 0.00 O ATOM 282 CB MET A 20 0.775 -8.156 -4.819 1.00 0.00 C ATOM 283 CG MET A 20 1.180 -8.045 -6.289 1.00 0.00 C ATOM 284 SD MET A 20 0.993 -6.332 -6.840 1.00 0.00 S ATOM 285 CE MET A 20 -0.764 -6.420 -7.264 1.00 0.00 C ATOM 0 H MET A 20 3.321 -8.459 -4.399 1.00 0.00 H new ATOM 0 HA MET A 20 1.362 -6.167 -4.102 1.00 0.00 H new ATOM 0 HB2 MET A 20 0.897 -9.183 -4.474 1.00 0.00 H new ATOM 0 HB3 MET A 20 -0.279 -7.903 -4.701 1.00 0.00 H new ATOM 0 HG2 MET A 20 2.213 -8.369 -6.418 1.00 0.00 H new ATOM 0 HG3 MET A 20 0.561 -8.704 -6.898 1.00 0.00 H new ATOM 0 HE1 MET A 20 -0.873 -6.543 -8.342 1.00 0.00 H new ATOM 0 HE2 MET A 20 -1.219 -7.269 -6.754 1.00 0.00 H new ATOM 0 HE3 MET A 20 -1.260 -5.501 -6.952 1.00 0.00 H new ATOM 295 N ARG A 21 0.406 -7.083 -1.900 1.00 0.00 N ATOM 296 CA ARG A 21 0.163 -7.369 -0.456 1.00 0.00 C ATOM 297 C ARG A 21 -1.161 -8.119 -0.296 1.00 0.00 C ATOM 298 O ARG A 21 -2.226 -7.552 -0.444 1.00 0.00 O ATOM 299 CB ARG A 21 0.093 -5.996 0.216 1.00 0.00 C ATOM 300 CG ARG A 21 -0.529 -6.137 1.606 1.00 0.00 C ATOM 301 CD ARG A 21 -0.580 -4.764 2.281 1.00 0.00 C ATOM 302 NE ARG A 21 -1.891 -4.730 2.986 1.00 0.00 N ATOM 303 CZ ARG A 21 -2.208 -3.700 3.722 1.00 0.00 C ATOM 304 NH1 ARG A 21 -1.331 -3.191 4.544 1.00 0.00 N ATOM 305 NH2 ARG A 21 -3.402 -3.180 3.638 1.00 0.00 N ATOM 0 H ARG A 21 -0.313 -6.521 -2.356 1.00 0.00 H new ATOM 0 HA ARG A 21 0.941 -7.992 -0.015 1.00 0.00 H new ATOM 0 HB2 ARG A 21 1.092 -5.567 0.295 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -0.500 -5.312 -0.391 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -1.533 -6.553 1.527 1.00 0.00 H new ATOM 0 HG3 ARG A 21 0.057 -6.830 2.210 1.00 0.00 H new ATOM 0 HD2 ARG A 21 0.247 -4.637 2.979 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -0.505 -3.961 1.548 1.00 0.00 H new ATOM 0 HE ARG A 21 -2.541 -5.511 2.894 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -0.398 -3.598 4.611 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -1.578 -2.386 5.119 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -4.088 -3.579 2.997 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -3.649 -2.375 4.213 1.00 0.00 H new ATOM 319 N VAL A 22 -1.109 -9.391 -0.009 1.00 0.00 N ATOM 320 CA VAL A 22 -2.373 -10.170 0.143 1.00 0.00 C ATOM 321 C VAL A 22 -2.644 -10.486 1.615 1.00 0.00 C ATOM 322 O VAL A 22 -1.773 -10.385 2.455 1.00 0.00 O ATOM 323 CB VAL A 22 -2.134 -11.461 -0.636 1.00 0.00 C ATOM 324 CG1 VAL A 22 -3.462 -12.188 -0.840 1.00 0.00 C ATOM 325 CG2 VAL A 22 -1.516 -11.130 -1.997 1.00 0.00 C ATOM 0 H VAL A 22 -0.250 -9.924 0.127 1.00 0.00 H new ATOM 0 HA VAL A 22 -3.237 -9.615 -0.223 1.00 0.00 H new ATOM 0 HB VAL A 22 -1.453 -12.102 -0.076 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -3.291 -13.110 -1.396 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -3.900 -12.425 0.130 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -4.145 -11.548 -1.399 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -1.345 -12.052 -2.553 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -2.195 -10.488 -2.558 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -0.567 -10.614 -1.850 1.00 0.00 H new ATOM 335 N GLN A 23 -3.851 -10.878 1.926 1.00 0.00 N ATOM 336 CA GLN A 23 -4.194 -11.214 3.338 1.00 0.00 C ATOM 337 C GLN A 23 -4.674 -12.666 3.429 1.00 0.00 C ATOM 338 O GLN A 23 -5.854 -12.945 3.357 1.00 0.00 O ATOM 339 CB GLN A 23 -5.323 -10.252 3.712 1.00 0.00 C ATOM 340 CG GLN A 23 -4.846 -9.314 4.824 1.00 0.00 C ATOM 341 CD GLN A 23 -4.954 -10.025 6.175 1.00 0.00 C ATOM 342 OE1 GLN A 23 -4.775 -11.223 6.259 1.00 0.00 O ATOM 343 NE2 GLN A 23 -5.240 -9.331 7.243 1.00 0.00 N ATOM 0 H GLN A 23 -4.617 -10.980 1.260 1.00 0.00 H new ATOM 0 HA GLN A 23 -3.339 -11.117 4.007 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -5.627 -9.674 2.839 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -6.197 -10.812 4.044 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -3.815 -9.012 4.642 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -5.448 -8.405 4.830 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -5.390 -8.325 7.172 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -5.313 -9.795 8.148 1.00 0.00 H new ATOM 352 N ASP A 24 -3.768 -13.594 3.584 1.00 0.00 N ATOM 353 CA ASP A 24 -4.179 -15.025 3.674 1.00 0.00 C ATOM 354 C ASP A 24 -4.405 -15.425 5.134 1.00 0.00 C ATOM 355 O ASP A 24 -4.130 -14.669 6.045 1.00 0.00 O ATOM 356 CB ASP A 24 -3.014 -15.810 3.079 1.00 0.00 C ATOM 357 CG ASP A 24 -3.499 -16.606 1.865 1.00 0.00 C ATOM 358 OD1 ASP A 24 -4.225 -16.041 1.065 1.00 0.00 O ATOM 359 OD2 ASP A 24 -3.135 -17.765 1.758 1.00 0.00 O ATOM 0 H ASP A 24 -2.765 -13.424 3.652 1.00 0.00 H new ATOM 0 HA ASP A 24 -5.113 -15.217 3.146 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -2.216 -15.129 2.785 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -2.597 -16.485 3.827 1.00 0.00 H new ATOM 364 N THR A 25 -4.905 -16.609 5.363 1.00 0.00 N ATOM 365 CA THR A 25 -5.146 -17.056 6.765 1.00 0.00 C ATOM 366 C THR A 25 -3.875 -16.880 7.599 1.00 0.00 C ATOM 367 O THR A 25 -3.897 -16.305 8.669 1.00 0.00 O ATOM 368 CB THR A 25 -5.515 -18.536 6.651 1.00 0.00 C ATOM 369 OG1 THR A 25 -4.618 -19.177 5.755 1.00 0.00 O ATOM 370 CG2 THR A 25 -6.946 -18.669 6.127 1.00 0.00 C ATOM 0 H THR A 25 -5.157 -17.285 4.642 1.00 0.00 H new ATOM 0 HA THR A 25 -5.930 -16.479 7.255 1.00 0.00 H new ATOM 0 HB THR A 25 -5.446 -19.005 7.633 1.00 0.00 H new ATOM 0 HG1 THR A 25 -4.851 -20.126 5.682 1.00 0.00 H new ATOM 0 HG21 THR A 25 -7.207 -19.724 6.046 1.00 0.00 H new ATOM 0 HG22 THR A 25 -7.633 -18.177 6.815 1.00 0.00 H new ATOM 0 HG23 THR A 25 -7.019 -18.201 5.145 1.00 0.00 H new ATOM 378 N SER A 26 -2.767 -17.371 7.116 1.00 0.00 N ATOM 379 CA SER A 26 -1.494 -17.231 7.880 1.00 0.00 C ATOM 380 C SER A 26 -1.257 -15.763 8.245 1.00 0.00 C ATOM 381 O SER A 26 -0.680 -15.453 9.267 1.00 0.00 O ATOM 382 CB SER A 26 -0.407 -17.733 6.933 1.00 0.00 C ATOM 383 OG SER A 26 -0.321 -19.149 7.025 1.00 0.00 O ATOM 0 H SER A 26 -2.687 -17.863 6.226 1.00 0.00 H new ATOM 0 HA SER A 26 -1.508 -17.791 8.815 1.00 0.00 H new ATOM 0 HB2 SER A 26 -0.635 -17.437 5.909 1.00 0.00 H new ATOM 0 HB3 SER A 26 0.551 -17.282 7.189 1.00 0.00 H new ATOM 0 HG SER A 26 0.375 -19.475 6.417 1.00 0.00 H new ATOM 389 N GLY A 27 -1.698 -14.861 7.414 1.00 0.00 N ATOM 390 CA GLY A 27 -1.500 -13.413 7.710 1.00 0.00 C ATOM 391 C GLY A 27 -1.286 -12.648 6.403 1.00 0.00 C ATOM 392 O GLY A 27 -1.300 -13.219 5.331 1.00 0.00 O ATOM 0 H GLY A 27 -2.187 -15.063 6.542 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -2.368 -13.017 8.237 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -0.640 -13.280 8.366 1.00 0.00 H new ATOM 396 N THR A 28 -1.088 -11.361 6.483 1.00 0.00 N ATOM 397 CA THR A 28 -0.874 -10.564 5.242 1.00 0.00 C ATOM 398 C THR A 28 0.566 -10.731 4.753 1.00 0.00 C ATOM 399 O THR A 28 1.505 -10.324 5.409 1.00 0.00 O ATOM 400 CB THR A 28 -1.137 -9.113 5.649 1.00 0.00 C ATOM 401 OG1 THR A 28 -2.436 -9.011 6.216 1.00 0.00 O ATOM 402 CG2 THR A 28 -1.041 -8.210 4.419 1.00 0.00 C ATOM 0 H THR A 28 -1.065 -10.828 7.352 1.00 0.00 H new ATOM 0 HA THR A 28 -1.527 -10.882 4.429 1.00 0.00 H new ATOM 0 HB THR A 28 -0.394 -8.800 6.383 1.00 0.00 H new ATOM 0 HG1 THR A 28 -2.606 -8.082 6.479 1.00 0.00 H new ATOM 0 HG21 THR A 28 -1.229 -7.177 4.711 1.00 0.00 H new ATOM 0 HG22 THR A 28 -0.044 -8.290 3.986 1.00 0.00 H new ATOM 0 HG23 THR A 28 -1.782 -8.519 3.682 1.00 0.00 H new ATOM 410 N TYR A 29 0.753 -11.329 3.606 1.00 0.00 N ATOM 411 CA TYR A 29 2.137 -11.518 3.089 1.00 0.00 C ATOM 412 C TYR A 29 2.348 -10.705 1.812 1.00 0.00 C ATOM 413 O TYR A 29 1.636 -9.758 1.539 1.00 0.00 O ATOM 414 CB TYR A 29 2.257 -13.015 2.798 1.00 0.00 C ATOM 415 CG TYR A 29 1.344 -13.391 1.655 1.00 0.00 C ATOM 416 CD1 TYR A 29 1.815 -13.339 0.337 1.00 0.00 C ATOM 417 CD2 TYR A 29 0.029 -13.799 1.912 1.00 0.00 C ATOM 418 CE1 TYR A 29 0.971 -13.694 -0.722 1.00 0.00 C ATOM 419 CE2 TYR A 29 -0.814 -14.154 0.853 1.00 0.00 C ATOM 420 CZ TYR A 29 -0.343 -14.101 -0.466 1.00 0.00 C ATOM 421 OH TYR A 29 -1.174 -14.452 -1.509 1.00 0.00 O ATOM 0 H TYR A 29 0.010 -11.693 3.009 1.00 0.00 H new ATOM 0 HA TYR A 29 2.888 -11.181 3.804 1.00 0.00 H new ATOM 0 HB2 TYR A 29 3.288 -13.264 2.548 1.00 0.00 H new ATOM 0 HB3 TYR A 29 1.997 -13.589 3.687 1.00 0.00 H new ATOM 0 HD1 TYR A 29 2.829 -13.025 0.138 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -0.335 -13.840 2.928 1.00 0.00 H new ATOM 0 HE1 TYR A 29 1.335 -13.654 -1.738 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -1.828 -14.469 1.052 1.00 0.00 H new ATOM 0 HH TYR A 29 -1.954 -14.931 -1.159 1.00 0.00 H new ATOM 431 N TYR A 30 3.326 -11.067 1.029 1.00 0.00 N ATOM 432 CA TYR A 30 3.591 -10.317 -0.233 1.00 0.00 C ATOM 433 C TYR A 30 3.629 -11.282 -1.420 1.00 0.00 C ATOM 434 O TYR A 30 4.361 -12.251 -1.420 1.00 0.00 O ATOM 435 CB TYR A 30 4.958 -9.664 -0.025 1.00 0.00 C ATOM 436 CG TYR A 30 4.822 -8.510 0.940 1.00 0.00 C ATOM 437 CD1 TYR A 30 4.069 -7.384 0.584 1.00 0.00 C ATOM 438 CD2 TYR A 30 5.449 -8.566 2.190 1.00 0.00 C ATOM 439 CE1 TYR A 30 3.944 -6.315 1.478 1.00 0.00 C ATOM 440 CE2 TYR A 30 5.323 -7.495 3.084 1.00 0.00 C ATOM 441 CZ TYR A 30 4.570 -6.370 2.728 1.00 0.00 C ATOM 442 OH TYR A 30 4.446 -5.316 3.610 1.00 0.00 O ATOM 0 H TYR A 30 3.954 -11.850 1.208 1.00 0.00 H new ATOM 0 HA TYR A 30 2.818 -9.580 -0.448 1.00 0.00 H new ATOM 0 HB2 TYR A 30 5.667 -10.395 0.363 1.00 0.00 H new ATOM 0 HB3 TYR A 30 5.353 -9.311 -0.978 1.00 0.00 H new ATOM 0 HD1 TYR A 30 3.585 -7.341 -0.380 1.00 0.00 H new ATOM 0 HD2 TYR A 30 6.029 -9.434 2.465 1.00 0.00 H new ATOM 0 HE1 TYR A 30 3.364 -5.447 1.203 1.00 0.00 H new ATOM 0 HE2 TYR A 30 5.807 -7.537 4.048 1.00 0.00 H new ATOM 0 HH TYR A 30 4.941 -5.517 4.431 1.00 0.00 H new ATOM 452 N TRP A 31 2.843 -11.026 -2.429 1.00 0.00 N ATOM 453 CA TRP A 31 2.833 -11.934 -3.611 1.00 0.00 C ATOM 454 C TRP A 31 3.679 -11.349 -4.744 1.00 0.00 C ATOM 455 O TRP A 31 3.378 -10.306 -5.287 1.00 0.00 O ATOM 456 CB TRP A 31 1.368 -12.025 -4.026 1.00 0.00 C ATOM 457 CG TRP A 31 1.265 -12.706 -5.354 1.00 0.00 C ATOM 458 CD1 TRP A 31 2.151 -13.608 -5.834 1.00 0.00 C ATOM 459 CD2 TRP A 31 0.237 -12.557 -6.376 1.00 0.00 C ATOM 460 NE1 TRP A 31 1.733 -14.024 -7.084 1.00 0.00 N ATOM 461 CE2 TRP A 31 0.558 -13.405 -7.462 1.00 0.00 C ATOM 462 CE3 TRP A 31 -0.930 -11.778 -6.465 1.00 0.00 C ATOM 463 CZ2 TRP A 31 -0.251 -13.476 -8.598 1.00 0.00 C ATOM 464 CZ3 TRP A 31 -1.746 -11.847 -7.606 1.00 0.00 C ATOM 465 CH2 TRP A 31 -1.408 -12.695 -8.670 1.00 0.00 C ATOM 0 H TRP A 31 2.209 -10.229 -2.487 1.00 0.00 H new ATOM 0 HA TRP A 31 3.254 -12.913 -3.381 1.00 0.00 H new ATOM 0 HB2 TRP A 31 0.801 -12.578 -3.277 1.00 0.00 H new ATOM 0 HB3 TRP A 31 0.933 -11.027 -4.083 1.00 0.00 H new ATOM 0 HD1 TRP A 31 3.040 -13.948 -5.324 1.00 0.00 H new ATOM 0 HE1 TRP A 31 2.231 -14.705 -7.657 1.00 0.00 H new ATOM 0 HE3 TRP A 31 -1.201 -11.122 -5.651 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 0.015 -14.130 -9.415 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -2.639 -11.243 -7.664 1.00 0.00 H new ATOM 0 HH2 TRP A 31 -2.041 -12.745 -9.544 1.00 0.00 H new ATOM 476 N HIS A 32 4.735 -12.021 -5.103 1.00 0.00 N ATOM 477 CA HIS A 32 5.608 -11.519 -6.199 1.00 0.00 C ATOM 478 C HIS A 32 5.029 -11.915 -7.560 1.00 0.00 C ATOM 479 O HIS A 32 5.032 -13.068 -7.943 1.00 0.00 O ATOM 480 CB HIS A 32 6.964 -12.186 -5.965 1.00 0.00 C ATOM 481 CG HIS A 32 8.062 -11.226 -6.335 1.00 0.00 C ATOM 482 ND1 HIS A 32 9.403 -11.527 -6.148 1.00 0.00 N ATOM 483 CD2 HIS A 32 8.034 -9.967 -6.884 1.00 0.00 C ATOM 484 CE1 HIS A 32 10.119 -10.471 -6.578 1.00 0.00 C ATOM 485 NE2 HIS A 32 9.333 -9.493 -7.037 1.00 0.00 N ATOM 0 H HIS A 32 5.033 -12.901 -4.682 1.00 0.00 H new ATOM 0 HA HIS A 32 5.690 -10.432 -6.200 1.00 0.00 H new ATOM 0 HB2 HIS A 32 7.061 -12.482 -4.920 1.00 0.00 H new ATOM 0 HB3 HIS A 32 7.043 -13.094 -6.562 1.00 0.00 H new ATOM 0 HD2 HIS A 32 7.139 -9.427 -7.156 1.00 0.00 H new ATOM 0 HE1 HIS A 32 11.198 -10.421 -6.555 1.00 0.00 H new ATOM 0 HE2 HIS A 32 9.623 -8.592 -7.418 1.00 0.00 H new ATOM 493 N ILE A 33 4.523 -10.958 -8.282 1.00 0.00 N ATOM 494 CA ILE A 33 3.924 -11.235 -9.617 1.00 0.00 C ATOM 495 C ILE A 33 4.982 -11.663 -10.650 1.00 0.00 C ATOM 496 O ILE A 33 4.723 -12.529 -11.462 1.00 0.00 O ATOM 497 CB ILE A 33 3.292 -9.906 -10.030 1.00 0.00 C ATOM 498 CG1 ILE A 33 2.318 -9.445 -8.943 1.00 0.00 C ATOM 499 CG2 ILE A 33 2.536 -10.087 -11.348 1.00 0.00 C ATOM 500 CD1 ILE A 33 1.531 -8.232 -9.441 1.00 0.00 C ATOM 0 H ILE A 33 4.498 -9.978 -8.000 1.00 0.00 H new ATOM 0 HA ILE A 33 3.209 -12.057 -9.570 1.00 0.00 H new ATOM 0 HB ILE A 33 4.074 -9.157 -10.160 1.00 0.00 H new ATOM 0 HG12 ILE A 33 1.634 -10.254 -8.686 1.00 0.00 H new ATOM 0 HG13 ILE A 33 2.865 -9.189 -8.035 1.00 0.00 H new ATOM 0 HG21 ILE A 33 2.085 -9.139 -11.642 1.00 0.00 H new ATOM 0 HG22 ILE A 33 3.229 -10.415 -12.123 1.00 0.00 H new ATOM 0 HG23 ILE A 33 1.754 -10.836 -11.219 1.00 0.00 H new ATOM 0 HD11 ILE A 33 0.838 -7.905 -8.666 1.00 0.00 H new ATOM 0 HD12 ILE A 33 2.221 -7.422 -9.676 1.00 0.00 H new ATOM 0 HD13 ILE A 33 0.972 -8.504 -10.337 1.00 0.00 H new ATOM 512 N PRO A 34 6.131 -11.031 -10.614 1.00 0.00 N ATOM 513 CA PRO A 34 7.197 -11.356 -11.597 1.00 0.00 C ATOM 514 C PRO A 34 7.874 -12.693 -11.274 1.00 0.00 C ATOM 515 O PRO A 34 7.930 -13.580 -12.101 1.00 0.00 O ATOM 516 CB PRO A 34 8.178 -10.197 -11.460 1.00 0.00 C ATOM 517 CG PRO A 34 7.969 -9.661 -10.080 1.00 0.00 C ATOM 518 CD PRO A 34 6.549 -9.977 -9.679 1.00 0.00 C ATOM 0 HA PRO A 34 6.810 -11.468 -12.610 1.00 0.00 H new ATOM 0 HB2 PRO A 34 9.205 -10.533 -11.599 1.00 0.00 H new ATOM 0 HB3 PRO A 34 7.989 -9.431 -12.212 1.00 0.00 H new ATOM 0 HG2 PRO A 34 8.674 -10.114 -9.382 1.00 0.00 H new ATOM 0 HG3 PRO A 34 8.143 -8.585 -10.056 1.00 0.00 H new ATOM 0 HD2 PRO A 34 6.495 -10.318 -8.645 1.00 0.00 H new ATOM 0 HD3 PRO A 34 5.909 -9.098 -9.759 1.00 0.00 H new ATOM 526 N THR A 35 8.398 -12.846 -10.089 1.00 0.00 N ATOM 527 CA THR A 35 9.078 -14.130 -9.742 1.00 0.00 C ATOM 528 C THR A 35 8.060 -15.145 -9.214 1.00 0.00 C ATOM 529 O THR A 35 8.356 -16.313 -9.060 1.00 0.00 O ATOM 530 CB THR A 35 10.092 -13.769 -8.655 1.00 0.00 C ATOM 531 OG1 THR A 35 9.417 -13.600 -7.418 1.00 0.00 O ATOM 532 CG2 THR A 35 10.809 -12.469 -9.030 1.00 0.00 C ATOM 0 H THR A 35 8.386 -12.144 -9.349 1.00 0.00 H new ATOM 0 HA THR A 35 9.559 -14.585 -10.608 1.00 0.00 H new ATOM 0 HB THR A 35 10.825 -14.570 -8.563 1.00 0.00 H new ATOM 0 HG1 THR A 35 9.667 -12.739 -7.024 1.00 0.00 H new ATOM 0 HG21 THR A 35 11.531 -12.215 -8.254 1.00 0.00 H new ATOM 0 HG22 THR A 35 11.328 -12.601 -9.979 1.00 0.00 H new ATOM 0 HG23 THR A 35 10.079 -11.665 -9.124 1.00 0.00 H new ATOM 540 N GLY A 36 6.861 -14.710 -8.943 1.00 0.00 N ATOM 541 CA GLY A 36 5.821 -15.648 -8.433 1.00 0.00 C ATOM 542 C GLY A 36 6.210 -16.155 -7.041 1.00 0.00 C ATOM 543 O GLY A 36 5.575 -17.034 -6.494 1.00 0.00 O ATOM 0 H GLY A 36 6.555 -13.743 -9.053 1.00 0.00 H new ATOM 0 HA2 GLY A 36 4.855 -15.144 -8.389 1.00 0.00 H new ATOM 0 HA3 GLY A 36 5.711 -16.489 -9.118 1.00 0.00 H new ATOM 547 N THR A 37 7.244 -15.610 -6.463 1.00 0.00 N ATOM 548 CA THR A 37 7.663 -16.064 -5.105 1.00 0.00 C ATOM 549 C THR A 37 6.818 -15.370 -4.038 1.00 0.00 C ATOM 550 O THR A 37 6.307 -14.295 -4.248 1.00 0.00 O ATOM 551 CB THR A 37 9.124 -15.641 -4.976 1.00 0.00 C ATOM 552 OG1 THR A 37 9.759 -15.730 -6.243 1.00 0.00 O ATOM 553 CG2 THR A 37 9.835 -16.554 -3.977 1.00 0.00 C ATOM 0 H THR A 37 7.817 -14.871 -6.870 1.00 0.00 H new ATOM 0 HA THR A 37 7.535 -17.138 -4.973 1.00 0.00 H new ATOM 0 HB THR A 37 9.173 -14.612 -4.621 1.00 0.00 H new ATOM 0 HG1 THR A 37 9.989 -14.831 -6.558 1.00 0.00 H new ATOM 0 HG21 THR A 37 10.878 -16.251 -3.886 1.00 0.00 H new ATOM 0 HG22 THR A 37 9.349 -16.478 -3.005 1.00 0.00 H new ATOM 0 HG23 THR A 37 9.786 -17.585 -4.328 1.00 0.00 H new ATOM 561 N THR A 38 6.675 -15.970 -2.893 1.00 0.00 N ATOM 562 CA THR A 38 5.866 -15.331 -1.813 1.00 0.00 C ATOM 563 C THR A 38 6.742 -15.091 -0.579 1.00 0.00 C ATOM 564 O THR A 38 7.691 -15.807 -0.334 1.00 0.00 O ATOM 565 CB THR A 38 4.756 -16.337 -1.496 1.00 0.00 C ATOM 566 OG1 THR A 38 5.098 -17.605 -2.038 1.00 0.00 O ATOM 567 CG2 THR A 38 3.441 -15.854 -2.111 1.00 0.00 C ATOM 0 H THR A 38 7.081 -16.875 -2.654 1.00 0.00 H new ATOM 0 HA THR A 38 5.461 -14.365 -2.114 1.00 0.00 H new ATOM 0 HB THR A 38 4.640 -16.424 -0.416 1.00 0.00 H new ATOM 0 HG1 THR A 38 4.389 -18.250 -1.834 1.00 0.00 H new ATOM 0 HG21 THR A 38 2.650 -16.569 -1.886 1.00 0.00 H new ATOM 0 HG22 THR A 38 3.180 -14.881 -1.694 1.00 0.00 H new ATOM 0 HG23 THR A 38 3.555 -15.767 -3.192 1.00 0.00 H new ATOM 575 N GLN A 39 6.433 -14.089 0.198 1.00 0.00 N ATOM 576 CA GLN A 39 7.254 -13.810 1.413 1.00 0.00 C ATOM 577 C GLN A 39 6.358 -13.363 2.570 1.00 0.00 C ATOM 578 O GLN A 39 5.270 -13.871 2.757 1.00 0.00 O ATOM 579 CB GLN A 39 8.202 -12.683 1.000 1.00 0.00 C ATOM 580 CG GLN A 39 9.011 -13.116 -0.224 1.00 0.00 C ATOM 581 CD GLN A 39 10.412 -12.507 -0.153 1.00 0.00 C ATOM 582 OE1 GLN A 39 10.572 -11.306 -0.253 1.00 0.00 O ATOM 583 NE2 GLN A 39 11.443 -13.289 0.019 1.00 0.00 N ATOM 0 H GLN A 39 5.650 -13.453 0.046 1.00 0.00 H new ATOM 0 HA GLN A 39 7.794 -14.692 1.756 1.00 0.00 H new ATOM 0 HB2 GLN A 39 7.634 -11.781 0.772 1.00 0.00 H new ATOM 0 HB3 GLN A 39 8.873 -12.438 1.824 1.00 0.00 H new ATOM 0 HG2 GLN A 39 9.077 -14.203 -0.263 1.00 0.00 H new ATOM 0 HG3 GLN A 39 8.509 -12.795 -1.137 1.00 0.00 H new ATOM 0 HE21 GLN A 39 11.310 -14.297 0.103 1.00 0.00 H new ATOM 0 HE22 GLN A 39 12.381 -12.892 0.069 1.00 0.00 H new ATOM 592 N TRP A 40 6.807 -12.418 3.350 1.00 0.00 N ATOM 593 CA TRP A 40 5.983 -11.940 4.496 1.00 0.00 C ATOM 594 C TRP A 40 6.343 -10.491 4.835 1.00 0.00 C ATOM 595 O TRP A 40 5.488 -9.682 5.132 1.00 0.00 O ATOM 596 CB TRP A 40 6.344 -12.867 5.657 1.00 0.00 C ATOM 597 CG TRP A 40 5.597 -14.154 5.520 1.00 0.00 C ATOM 598 CD1 TRP A 40 6.160 -15.354 5.250 1.00 0.00 C ATOM 599 CD2 TRP A 40 4.165 -14.392 5.642 1.00 0.00 C ATOM 600 NE1 TRP A 40 5.165 -16.314 5.200 1.00 0.00 N ATOM 601 CE2 TRP A 40 3.917 -15.770 5.435 1.00 0.00 C ATOM 602 CE3 TRP A 40 3.067 -13.555 5.911 1.00 0.00 C ATOM 603 CZ2 TRP A 40 2.627 -16.298 5.491 1.00 0.00 C ATOM 604 CZ3 TRP A 40 1.766 -14.083 5.969 1.00 0.00 C ATOM 605 CH2 TRP A 40 1.547 -15.452 5.759 1.00 0.00 C ATOM 0 H TRP A 40 7.710 -11.956 3.243 1.00 0.00 H new ATOM 0 HA TRP A 40 4.916 -11.960 4.275 1.00 0.00 H new ATOM 0 HB2 TRP A 40 7.417 -13.057 5.664 1.00 0.00 H new ATOM 0 HB3 TRP A 40 6.098 -12.391 6.606 1.00 0.00 H new ATOM 0 HD1 TRP A 40 7.214 -15.533 5.098 1.00 0.00 H new ATOM 0 HE1 TRP A 40 5.332 -17.303 5.013 1.00 0.00 H new ATOM 0 HE3 TRP A 40 3.225 -12.499 6.074 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 2.464 -17.353 5.328 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 0.930 -13.431 6.176 1.00 0.00 H new ATOM 0 HH2 TRP A 40 0.545 -15.852 5.804 1.00 0.00 H new ATOM 616 N GLU A 41 7.605 -10.160 4.791 1.00 0.00 N ATOM 617 CA GLU A 41 8.021 -8.764 5.111 1.00 0.00 C ATOM 618 C GLU A 41 8.113 -7.933 3.829 1.00 0.00 C ATOM 619 O GLU A 41 8.058 -8.465 2.738 1.00 0.00 O ATOM 620 CB GLU A 41 9.398 -8.902 5.761 1.00 0.00 C ATOM 621 CG GLU A 41 9.233 -9.178 7.257 1.00 0.00 C ATOM 622 CD GLU A 41 10.108 -8.211 8.059 1.00 0.00 C ATOM 623 OE1 GLU A 41 10.557 -7.233 7.484 1.00 0.00 O ATOM 624 OE2 GLU A 41 10.312 -8.464 9.235 1.00 0.00 O ATOM 0 H GLU A 41 8.365 -10.795 4.548 1.00 0.00 H new ATOM 0 HA GLU A 41 7.310 -8.260 5.765 1.00 0.00 H new ATOM 0 HB2 GLU A 41 9.954 -9.713 5.290 1.00 0.00 H new ATOM 0 HB3 GLU A 41 9.976 -7.990 5.611 1.00 0.00 H new ATOM 0 HG2 GLU A 41 8.188 -9.062 7.545 1.00 0.00 H new ATOM 0 HG3 GLU A 41 9.513 -10.208 7.480 1.00 0.00 H new ATOM 631 N PRO A 42 8.253 -6.648 4.007 1.00 0.00 N ATOM 632 CA PRO A 42 8.356 -5.725 2.850 1.00 0.00 C ATOM 633 C PRO A 42 9.716 -5.880 2.161 1.00 0.00 C ATOM 634 O PRO A 42 10.747 -5.777 2.795 1.00 0.00 O ATOM 635 CB PRO A 42 8.220 -4.343 3.483 1.00 0.00 C ATOM 636 CG PRO A 42 8.660 -4.522 4.902 1.00 0.00 C ATOM 637 CD PRO A 42 8.328 -5.940 5.289 1.00 0.00 C ATOM 0 HA PRO A 42 7.605 -5.913 2.083 1.00 0.00 H new ATOM 0 HB2 PRO A 42 8.840 -3.610 2.967 1.00 0.00 H new ATOM 0 HB3 PRO A 42 7.192 -3.984 3.431 1.00 0.00 H new ATOM 0 HG2 PRO A 42 9.729 -4.335 5.001 1.00 0.00 H new ATOM 0 HG3 PRO A 42 8.151 -3.814 5.556 1.00 0.00 H new ATOM 0 HD2 PRO A 42 9.094 -6.367 5.937 1.00 0.00 H new ATOM 0 HD3 PRO A 42 7.384 -5.995 5.832 1.00 0.00 H new ATOM 645 N PRO A 43 9.669 -6.125 0.879 1.00 0.00 N ATOM 646 CA PRO A 43 10.914 -6.297 0.091 1.00 0.00 C ATOM 647 C PRO A 43 11.617 -4.950 -0.107 1.00 0.00 C ATOM 648 O PRO A 43 11.170 -4.111 -0.863 1.00 0.00 O ATOM 649 CB PRO A 43 10.420 -6.852 -1.243 1.00 0.00 C ATOM 650 CG PRO A 43 9.002 -6.391 -1.353 1.00 0.00 C ATOM 651 CD PRO A 43 8.466 -6.262 0.049 1.00 0.00 C ATOM 0 HA PRO A 43 11.640 -6.948 0.577 1.00 0.00 H new ATOM 0 HB2 PRO A 43 11.021 -6.480 -2.072 1.00 0.00 H new ATOM 0 HB3 PRO A 43 10.484 -7.940 -1.266 1.00 0.00 H new ATOM 0 HG2 PRO A 43 8.947 -5.436 -1.875 1.00 0.00 H new ATOM 0 HG3 PRO A 43 8.409 -7.103 -1.928 1.00 0.00 H new ATOM 0 HD2 PRO A 43 7.812 -5.395 0.148 1.00 0.00 H new ATOM 0 HD3 PRO A 43 7.882 -7.137 0.335 1.00 0.00 H new