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= -14.4! C(o=-16!,f=-26!) USER MOD Set 1.2: A 35 THR OG1 : rot -134:sc= -1.51! USER MOD Set 2.1: A 23 GLN : amide:sc= 0 X(o=-1.4,f=-1.4) USER MOD Set 2.2: A 28 THR OG1 : rot 180:sc= -1.4! USER MOD Single : A 20 MET CE :methyl -111:sc= -2.22 (180deg=-4.07!) USER MOD Single : A 25 THR OG1 : rot 180:sc= -0.366 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 TYR OH : rot 180:sc= -1.05 USER MOD Single : A 30 TYR OH : rot 180:sc= -0.0581 USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot 61:sc= 0.00728 USER MOD Single : A 39 GLN : amide:sc= -1.68 X(o=-1.7,f=-2!) USER MOD ----------------------------------------------------------------- ATOM 204 N LEU A 15 4.015 -1.272 -1.285 1.00 0.00 N ATOM 205 CA LEU A 15 5.063 -2.242 -1.715 1.00 0.00 C ATOM 206 C LEU A 15 5.799 -1.704 -2.945 1.00 0.00 C ATOM 207 O LEU A 15 5.368 -0.746 -3.555 1.00 0.00 O ATOM 208 CB LEU A 15 4.296 -3.517 -2.072 1.00 0.00 C ATOM 209 CG LEU A 15 3.946 -4.280 -0.793 1.00 0.00 C ATOM 210 CD1 LEU A 15 5.231 -4.752 -0.111 1.00 0.00 C ATOM 211 CD2 LEU A 15 3.175 -3.358 0.154 1.00 0.00 C ATOM 0 HA LEU A 15 5.811 -2.416 -0.941 1.00 0.00 H new ATOM 0 HB2 LEU A 15 3.387 -3.266 -2.618 1.00 0.00 H new ATOM 0 HB3 LEU A 15 4.899 -4.144 -2.728 1.00 0.00 H new ATOM 0 HG LEU A 15 3.330 -5.144 -1.042 1.00 0.00 H new ATOM 0 HD11 LEU A 15 4.981 -5.295 0.800 1.00 0.00 H new ATOM 0 HD12 LEU A 15 5.781 -5.408 -0.786 1.00 0.00 H new ATOM 0 HD13 LEU A 15 5.848 -3.889 0.139 1.00 0.00 H new ATOM 0 HD21 LEU A 15 2.925 -3.900 1.066 1.00 0.00 H new ATOM 0 HD22 LEU A 15 3.792 -2.494 0.403 1.00 0.00 H new ATOM 0 HD23 LEU A 15 2.259 -3.022 -0.331 1.00 0.00 H new ATOM 223 N PRO A 16 6.886 -2.348 -3.275 1.00 0.00 N ATOM 224 CA PRO A 16 7.684 -1.933 -4.455 1.00 0.00 C ATOM 225 C PRO A 16 6.904 -2.213 -5.741 1.00 0.00 C ATOM 226 O PRO A 16 5.697 -2.357 -5.727 1.00 0.00 O ATOM 227 CB PRO A 16 8.937 -2.802 -4.363 1.00 0.00 C ATOM 228 CG PRO A 16 8.514 -3.993 -3.567 1.00 0.00 C ATOM 229 CD PRO A 16 7.471 -3.510 -2.596 1.00 0.00 C ATOM 0 HA PRO A 16 7.919 -0.869 -4.470 1.00 0.00 H new ATOM 0 HB2 PRO A 16 9.291 -3.092 -5.352 1.00 0.00 H new ATOM 0 HB3 PRO A 16 9.754 -2.269 -3.875 1.00 0.00 H new ATOM 0 HG2 PRO A 16 8.110 -4.770 -4.216 1.00 0.00 H new ATOM 0 HG3 PRO A 16 9.363 -4.428 -3.040 1.00 0.00 H new ATOM 0 HD2 PRO A 16 6.723 -4.277 -2.396 1.00 0.00 H new ATOM 0 HD3 PRO A 16 7.911 -3.236 -1.637 1.00 0.00 H new ATOM 237 N ALA A 17 7.578 -2.284 -6.853 1.00 0.00 N ATOM 238 CA ALA A 17 6.865 -2.547 -8.135 1.00 0.00 C ATOM 239 C ALA A 17 6.818 -4.048 -8.428 1.00 0.00 C ATOM 240 O ALA A 17 7.829 -4.720 -8.447 1.00 0.00 O ATOM 241 CB ALA A 17 7.680 -1.815 -9.201 1.00 0.00 C ATOM 0 H ALA A 17 8.589 -2.172 -6.931 1.00 0.00 H new ATOM 0 HA ALA A 17 5.831 -2.204 -8.105 1.00 0.00 H new ATOM 0 HB1 ALA A 17 7.217 -1.961 -10.177 1.00 0.00 H new ATOM 0 HB2 ALA A 17 7.709 -0.750 -8.969 1.00 0.00 H new ATOM 0 HB3 ALA A 17 8.695 -2.211 -9.218 1.00 0.00 H new ATOM 247 N GLY A 18 5.646 -4.572 -8.664 1.00 0.00 N ATOM 248 CA GLY A 18 5.524 -6.025 -8.963 1.00 0.00 C ATOM 249 C GLY A 18 5.160 -6.789 -7.691 1.00 0.00 C ATOM 250 O GLY A 18 4.662 -7.892 -7.745 1.00 0.00 O ATOM 0 H GLY A 18 4.767 -4.055 -8.662 1.00 0.00 H new ATOM 0 HA2 GLY A 18 4.761 -6.186 -9.725 1.00 0.00 H new ATOM 0 HA3 GLY A 18 6.463 -6.402 -9.368 1.00 0.00 H new ATOM 254 N TRP A 19 5.401 -6.218 -6.543 1.00 0.00 N ATOM 255 CA TRP A 19 5.059 -6.937 -5.281 1.00 0.00 C ATOM 256 C TRP A 19 3.627 -6.598 -4.858 1.00 0.00 C ATOM 257 O TRP A 19 3.246 -5.446 -4.788 1.00 0.00 O ATOM 258 CB TRP A 19 6.070 -6.441 -4.249 1.00 0.00 C ATOM 259 CG TRP A 19 7.290 -7.306 -4.300 1.00 0.00 C ATOM 260 CD1 TRP A 19 8.454 -6.975 -4.906 1.00 0.00 C ATOM 261 CD2 TRP A 19 7.485 -8.639 -3.742 1.00 0.00 C ATOM 262 NE1 TRP A 19 9.350 -8.017 -4.752 1.00 0.00 N ATOM 263 CE2 TRP A 19 8.801 -9.065 -4.042 1.00 0.00 C ATOM 264 CE3 TRP A 19 6.657 -9.510 -3.011 1.00 0.00 C ATOM 265 CZ2 TRP A 19 9.277 -10.310 -3.631 1.00 0.00 C ATOM 266 CZ3 TRP A 19 7.134 -10.765 -2.597 1.00 0.00 C ATOM 267 CH2 TRP A 19 8.442 -11.164 -2.906 1.00 0.00 C ATOM 0 H TRP A 19 5.816 -5.294 -6.423 1.00 0.00 H new ATOM 0 HA TRP A 19 5.106 -8.020 -5.393 1.00 0.00 H new ATOM 0 HB2 TRP A 19 6.336 -5.404 -4.453 1.00 0.00 H new ATOM 0 HB3 TRP A 19 5.632 -6.468 -3.251 1.00 0.00 H new ATOM 0 HD1 TRP A 19 8.651 -6.049 -5.425 1.00 0.00 H new ATOM 0 HE1 TRP A 19 10.302 -8.012 -5.119 1.00 0.00 H new ATOM 0 HE3 TRP A 19 5.648 -9.212 -2.766 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 10.285 -10.612 -3.872 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 6.489 -11.426 -2.037 1.00 0.00 H new ATOM 0 HH2 TRP A 19 8.803 -12.130 -2.584 1.00 0.00 H new ATOM 278 N MET A 20 2.828 -7.594 -4.588 1.00 0.00 N ATOM 279 CA MET A 20 1.416 -7.329 -4.185 1.00 0.00 C ATOM 280 C MET A 20 1.223 -7.586 -2.688 1.00 0.00 C ATOM 281 O MET A 20 2.052 -8.186 -2.036 1.00 0.00 O ATOM 282 CB MET A 20 0.581 -8.317 -5.001 1.00 0.00 C ATOM 283 CG MET A 20 0.990 -8.249 -6.472 1.00 0.00 C ATOM 284 SD MET A 20 0.289 -6.760 -7.225 1.00 0.00 S ATOM 285 CE MET A 20 1.854 -5.933 -7.599 1.00 0.00 C ATOM 0 H MET A 20 3.091 -8.579 -4.629 1.00 0.00 H new ATOM 0 HA MET A 20 1.129 -6.293 -4.367 1.00 0.00 H new ATOM 0 HB2 MET A 20 0.724 -9.329 -4.621 1.00 0.00 H new ATOM 0 HB3 MET A 20 -0.479 -8.084 -4.898 1.00 0.00 H new ATOM 0 HG2 MET A 20 2.077 -8.236 -6.558 1.00 0.00 H new ATOM 0 HG3 MET A 20 0.639 -9.136 -6.999 1.00 0.00 H new ATOM 0 HE1 MET A 20 1.965 -5.057 -6.959 1.00 0.00 H new ATOM 0 HE2 MET A 20 2.681 -6.620 -7.420 1.00 0.00 H new ATOM 0 HE3 MET A 20 1.861 -5.622 -8.644 1.00 0.00 H new ATOM 295 N ARG A 21 0.123 -7.140 -2.149 1.00 0.00 N ATOM 296 CA ARG A 21 -0.148 -7.359 -0.700 1.00 0.00 C ATOM 297 C ARG A 21 -1.441 -8.161 -0.538 1.00 0.00 C ATOM 298 O ARG A 21 -2.520 -7.676 -0.818 1.00 0.00 O ATOM 299 CB ARG A 21 -0.305 -5.958 -0.108 1.00 0.00 C ATOM 300 CG ARG A 21 -0.514 -6.061 1.405 1.00 0.00 C ATOM 301 CD ARG A 21 -0.735 -4.662 1.985 1.00 0.00 C ATOM 302 NE ARG A 21 -0.421 -4.793 3.435 1.00 0.00 N ATOM 303 CZ ARG A 21 0.646 -4.224 3.924 1.00 0.00 C ATOM 304 NH1 ARG A 21 1.023 -3.054 3.484 1.00 0.00 N ATOM 305 NH2 ARG A 21 1.336 -4.824 4.855 1.00 0.00 N ATOM 0 H ARG A 21 -0.604 -6.631 -2.652 1.00 0.00 H new ATOM 0 HA ARG A 21 0.645 -7.918 -0.203 1.00 0.00 H new ATOM 0 HB2 ARG A 21 0.580 -5.360 -0.323 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -1.152 -5.450 -0.569 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -1.373 -6.696 1.622 1.00 0.00 H new ATOM 0 HG3 ARG A 21 0.354 -6.527 1.872 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -0.087 -3.929 1.505 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -1.761 -4.329 1.832 1.00 0.00 H new ATOM 0 HE ARG A 21 -1.040 -5.327 4.045 1.00 0.00 H new ATOM 0 HH11 ARG A 21 0.483 -2.584 2.757 1.00 0.00 H new ATOM 0 HH12 ARG A 21 1.857 -2.610 3.867 1.00 0.00 H new ATOM 0 HH21 ARG A 21 1.041 -5.737 5.200 1.00 0.00 H new ATOM 0 HH22 ARG A 21 2.170 -4.380 5.238 1.00 0.00 H new ATOM 319 N VAL A 22 -1.346 -9.385 -0.099 1.00 0.00 N ATOM 320 CA VAL A 22 -2.578 -10.209 0.064 1.00 0.00 C ATOM 321 C VAL A 22 -2.853 -10.485 1.543 1.00 0.00 C ATOM 322 O VAL A 22 -2.006 -10.294 2.393 1.00 0.00 O ATOM 323 CB VAL A 22 -2.281 -11.514 -0.669 1.00 0.00 C ATOM 324 CG1 VAL A 22 -3.545 -12.374 -0.717 1.00 0.00 C ATOM 325 CG2 VAL A 22 -1.814 -11.206 -2.096 1.00 0.00 C ATOM 0 H VAL A 22 -0.474 -9.849 0.153 1.00 0.00 H new ATOM 0 HA VAL A 22 -3.459 -9.703 -0.331 1.00 0.00 H new ATOM 0 HB VAL A 22 -1.496 -12.055 -0.141 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -3.331 -13.306 -1.241 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -3.873 -12.596 0.299 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -4.332 -11.834 -1.243 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -1.602 -12.139 -2.619 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -2.597 -10.663 -2.626 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -0.911 -10.597 -2.060 1.00 0.00 H new ATOM 335 N GLN A 23 -4.033 -10.942 1.847 1.00 0.00 N ATOM 336 CA GLN A 23 -4.380 -11.246 3.264 1.00 0.00 C ATOM 337 C GLN A 23 -4.761 -12.722 3.398 1.00 0.00 C ATOM 338 O GLN A 23 -5.782 -13.156 2.902 1.00 0.00 O ATOM 339 CB GLN A 23 -5.576 -10.349 3.584 1.00 0.00 C ATOM 340 CG GLN A 23 -5.278 -9.536 4.847 1.00 0.00 C ATOM 341 CD GLN A 23 -5.941 -8.162 4.737 1.00 0.00 C ATOM 342 OE1 GLN A 23 -7.151 -8.058 4.702 1.00 0.00 O ATOM 343 NE2 GLN A 23 -5.194 -7.094 4.680 1.00 0.00 N ATOM 0 H GLN A 23 -4.777 -11.120 1.173 1.00 0.00 H new ATOM 0 HA GLN A 23 -3.548 -11.065 3.945 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -5.778 -9.681 2.747 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -6.470 -10.955 3.731 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -5.649 -10.062 5.727 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -4.201 -9.423 4.974 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -4.178 -7.180 4.709 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -5.626 -6.173 4.606 1.00 0.00 H new ATOM 352 N ASP A 24 -3.947 -13.499 4.057 1.00 0.00 N ATOM 353 CA ASP A 24 -4.266 -14.946 4.211 1.00 0.00 C ATOM 354 C ASP A 24 -4.542 -15.284 5.678 1.00 0.00 C ATOM 355 O ASP A 24 -4.476 -14.435 6.545 1.00 0.00 O ATOM 356 CB ASP A 24 -3.023 -15.676 3.714 1.00 0.00 C ATOM 357 CG ASP A 24 -3.395 -16.578 2.537 1.00 0.00 C ATOM 358 OD1 ASP A 24 -3.562 -16.058 1.446 1.00 0.00 O ATOM 359 OD2 ASP A 24 -3.508 -17.776 2.747 1.00 0.00 O ATOM 0 H ASP A 24 -3.077 -13.196 4.495 1.00 0.00 H new ATOM 0 HA ASP A 24 -5.159 -15.232 3.655 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -2.264 -14.956 3.408 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -2.592 -16.271 4.519 1.00 0.00 H new ATOM 364 N THR A 25 -4.852 -16.519 5.960 1.00 0.00 N ATOM 365 CA THR A 25 -5.135 -16.919 7.368 1.00 0.00 C ATOM 366 C THR A 25 -3.914 -16.653 8.253 1.00 0.00 C ATOM 367 O THR A 25 -4.027 -16.118 9.338 1.00 0.00 O ATOM 368 CB THR A 25 -5.430 -18.418 7.299 1.00 0.00 C ATOM 369 OG1 THR A 25 -4.224 -19.125 7.045 1.00 0.00 O ATOM 370 CG2 THR A 25 -6.431 -18.692 6.176 1.00 0.00 C ATOM 0 H THR A 25 -4.922 -17.271 5.274 1.00 0.00 H new ATOM 0 HA THR A 25 -5.964 -16.357 7.798 1.00 0.00 H new ATOM 0 HB THR A 25 -5.853 -18.749 8.247 1.00 0.00 H new ATOM 0 HG1 THR A 25 -4.411 -20.086 7.002 1.00 0.00 H new ATOM 0 HG21 THR A 25 -6.640 -19.761 6.128 1.00 0.00 H new ATOM 0 HG22 THR A 25 -7.356 -18.150 6.373 1.00 0.00 H new ATOM 0 HG23 THR A 25 -6.011 -18.361 5.226 1.00 0.00 H new ATOM 378 N SER A 26 -2.749 -17.026 7.799 1.00 0.00 N ATOM 379 CA SER A 26 -1.523 -16.796 8.616 1.00 0.00 C ATOM 380 C SER A 26 -1.282 -15.297 8.802 1.00 0.00 C ATOM 381 O SER A 26 -0.700 -14.868 9.779 1.00 0.00 O ATOM 382 CB SER A 26 -0.387 -17.426 7.810 1.00 0.00 C ATOM 383 OG SER A 26 0.001 -18.648 8.423 1.00 0.00 O ATOM 0 H SER A 26 -2.593 -17.480 6.899 1.00 0.00 H new ATOM 0 HA SER A 26 -1.605 -17.229 9.613 1.00 0.00 H new ATOM 0 HB2 SER A 26 -0.710 -17.606 6.785 1.00 0.00 H new ATOM 0 HB3 SER A 26 0.462 -16.744 7.762 1.00 0.00 H new ATOM 0 HG SER A 26 0.728 -19.056 7.908 1.00 0.00 H new ATOM 389 N GLY A 27 -1.724 -14.495 7.872 1.00 0.00 N ATOM 390 CA GLY A 27 -1.519 -13.024 7.998 1.00 0.00 C ATOM 391 C GLY A 27 -1.368 -12.407 6.607 1.00 0.00 C ATOM 392 O GLY A 27 -1.375 -13.097 5.606 1.00 0.00 O ATOM 0 H GLY A 27 -2.218 -14.794 7.031 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -2.364 -12.572 8.518 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -0.631 -12.820 8.596 1.00 0.00 H new ATOM 396 N THR A 28 -1.229 -11.111 6.535 1.00 0.00 N ATOM 397 CA THR A 28 -1.076 -10.447 5.208 1.00 0.00 C ATOM 398 C THR A 28 0.359 -10.606 4.703 1.00 0.00 C ATOM 399 O THR A 28 1.300 -10.149 5.321 1.00 0.00 O ATOM 400 CB THR A 28 -1.393 -8.973 5.466 1.00 0.00 C ATOM 401 OG1 THR A 28 -2.557 -8.875 6.275 1.00 0.00 O ATOM 402 CG2 THR A 28 -1.632 -8.258 4.136 1.00 0.00 C ATOM 0 H THR A 28 -1.215 -10.482 7.338 1.00 0.00 H new ATOM 0 HA THR A 28 -1.730 -10.878 4.450 1.00 0.00 H new ATOM 0 HB THR A 28 -0.553 -8.506 5.979 1.00 0.00 H new ATOM 0 HG1 THR A 28 -2.760 -7.931 6.443 1.00 0.00 H new ATOM 0 HG21 THR A 28 -1.858 -7.208 4.323 1.00 0.00 H new ATOM 0 HG22 THR A 28 -0.738 -8.332 3.517 1.00 0.00 H new ATOM 0 HG23 THR A 28 -2.471 -8.723 3.619 1.00 0.00 H new ATOM 410 N TYR A 29 0.537 -11.253 3.583 1.00 0.00 N ATOM 411 CA TYR A 29 1.914 -11.441 3.046 1.00 0.00 C ATOM 412 C TYR A 29 2.078 -10.680 1.727 1.00 0.00 C ATOM 413 O TYR A 29 1.389 -9.715 1.466 1.00 0.00 O ATOM 414 CB TYR A 29 2.053 -12.947 2.825 1.00 0.00 C ATOM 415 CG TYR A 29 1.089 -13.397 1.752 1.00 0.00 C ATOM 416 CD1 TYR A 29 -0.226 -13.738 2.089 1.00 0.00 C ATOM 417 CD2 TYR A 29 1.514 -13.476 0.421 1.00 0.00 C ATOM 418 CE1 TYR A 29 -1.116 -14.157 1.093 1.00 0.00 C ATOM 419 CE2 TYR A 29 0.625 -13.897 -0.574 1.00 0.00 C ATOM 420 CZ TYR A 29 -0.691 -14.237 -0.238 1.00 0.00 C ATOM 421 OH TYR A 29 -1.568 -14.652 -1.219 1.00 0.00 O ATOM 0 H TYR A 29 -0.210 -11.658 3.018 1.00 0.00 H new ATOM 0 HA TYR A 29 2.677 -11.060 3.724 1.00 0.00 H new ATOM 0 HB2 TYR A 29 3.075 -13.188 2.533 1.00 0.00 H new ATOM 0 HB3 TYR A 29 1.852 -13.480 3.754 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -0.554 -13.678 3.116 1.00 0.00 H new ATOM 0 HD2 TYR A 29 2.529 -13.212 0.162 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -2.131 -14.419 1.352 1.00 0.00 H new ATOM 0 HE2 TYR A 29 0.954 -13.960 -1.601 1.00 0.00 H new ATOM 0 HH TYR A 29 -1.113 -14.650 -2.087 1.00 0.00 H new ATOM 431 N TYR A 30 2.991 -11.104 0.894 1.00 0.00 N ATOM 432 CA TYR A 30 3.198 -10.397 -0.403 1.00 0.00 C ATOM 433 C TYR A 30 3.334 -11.407 -1.546 1.00 0.00 C ATOM 434 O TYR A 30 3.800 -12.514 -1.359 1.00 0.00 O ATOM 435 CB TYR A 30 4.500 -9.615 -0.223 1.00 0.00 C ATOM 436 CG TYR A 30 4.336 -8.618 0.898 1.00 0.00 C ATOM 437 CD1 TYR A 30 3.281 -7.698 0.867 1.00 0.00 C ATOM 438 CD2 TYR A 30 5.240 -8.612 1.968 1.00 0.00 C ATOM 439 CE1 TYR A 30 3.130 -6.773 1.906 1.00 0.00 C ATOM 440 CE2 TYR A 30 5.088 -7.686 3.006 1.00 0.00 C ATOM 441 CZ TYR A 30 4.032 -6.767 2.976 1.00 0.00 C ATOM 442 OH TYR A 30 3.882 -5.854 4.000 1.00 0.00 O ATOM 0 H TYR A 30 3.600 -11.906 1.055 1.00 0.00 H new ATOM 0 HA TYR A 30 2.360 -9.747 -0.655 1.00 0.00 H new ATOM 0 HB2 TYR A 30 5.319 -10.298 0.000 1.00 0.00 H new ATOM 0 HB3 TYR A 30 4.758 -9.099 -1.148 1.00 0.00 H new ATOM 0 HD1 TYR A 30 2.584 -7.702 0.042 1.00 0.00 H new ATOM 0 HD2 TYR A 30 6.054 -9.322 1.992 1.00 0.00 H new ATOM 0 HE1 TYR A 30 2.317 -6.063 1.882 1.00 0.00 H new ATOM 0 HE2 TYR A 30 5.785 -7.680 3.831 1.00 0.00 H new ATOM 0 HH TYR A 30 4.591 -5.987 4.663 1.00 0.00 H new ATOM 452 N TRP A 31 2.929 -11.033 -2.730 1.00 0.00 N ATOM 453 CA TRP A 31 3.036 -11.970 -3.886 1.00 0.00 C ATOM 454 C TRP A 31 3.952 -11.379 -4.962 1.00 0.00 C ATOM 455 O TRP A 31 3.659 -10.356 -5.549 1.00 0.00 O ATOM 456 CB TRP A 31 1.607 -12.108 -4.413 1.00 0.00 C ATOM 457 CG TRP A 31 1.626 -12.781 -5.747 1.00 0.00 C ATOM 458 CD1 TRP A 31 2.643 -13.535 -6.225 1.00 0.00 C ATOM 459 CD2 TRP A 31 0.600 -12.775 -6.782 1.00 0.00 C ATOM 460 NE1 TRP A 31 2.306 -13.991 -7.487 1.00 0.00 N ATOM 461 CE2 TRP A 31 1.056 -13.549 -7.874 1.00 0.00 C ATOM 462 CE3 TRP A 31 -0.670 -12.177 -6.878 1.00 0.00 C ATOM 463 CZ2 TRP A 31 0.280 -13.725 -9.020 1.00 0.00 C ATOM 464 CZ3 TRP A 31 -1.454 -12.351 -8.029 1.00 0.00 C ATOM 465 CH2 TRP A 31 -0.980 -13.124 -9.099 1.00 0.00 C ATOM 0 H TRP A 31 2.529 -10.120 -2.947 1.00 0.00 H new ATOM 0 HA TRP A 31 3.461 -12.933 -3.602 1.00 0.00 H new ATOM 0 HB2 TRP A 31 1.005 -12.686 -3.712 1.00 0.00 H new ATOM 0 HB3 TRP A 31 1.143 -11.125 -4.497 1.00 0.00 H new ATOM 0 HD1 TRP A 31 3.566 -13.746 -5.706 1.00 0.00 H new ATOM 0 HE1 TRP A 31 2.907 -14.582 -8.062 1.00 0.00 H new ATOM 0 HE3 TRP A 31 -1.044 -11.580 -6.060 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 0.650 -14.322 -9.841 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -2.427 -11.887 -8.091 1.00 0.00 H new ATOM 0 HH2 TRP A 31 -1.587 -13.255 -9.982 1.00 0.00 H new ATOM 476 N HIS A 32 5.061 -12.016 -5.223 1.00 0.00 N ATOM 477 CA HIS A 32 5.999 -11.493 -6.257 1.00 0.00 C ATOM 478 C HIS A 32 5.467 -11.807 -7.660 1.00 0.00 C ATOM 479 O HIS A 32 5.407 -12.945 -8.078 1.00 0.00 O ATOM 480 CB HIS A 32 7.320 -12.216 -5.997 1.00 0.00 C ATOM 481 CG HIS A 32 8.469 -11.296 -6.311 1.00 0.00 C ATOM 482 ND1 HIS A 32 9.790 -11.664 -6.106 1.00 0.00 N ATOM 483 CD2 HIS A 32 8.511 -10.017 -6.813 1.00 0.00 C ATOM 484 CE1 HIS A 32 10.563 -10.628 -6.480 1.00 0.00 C ATOM 485 NE2 HIS A 32 9.835 -9.599 -6.918 1.00 0.00 N ATOM 0 H HIS A 32 5.358 -12.877 -4.764 1.00 0.00 H new ATOM 0 HA HIS A 32 6.117 -10.411 -6.203 1.00 0.00 H new ATOM 0 HB2 HIS A 32 7.372 -12.537 -4.957 1.00 0.00 H new ATOM 0 HB3 HIS A 32 7.382 -13.114 -6.611 1.00 0.00 H new ATOM 0 HD2 HIS A 32 7.649 -9.426 -7.085 1.00 0.00 H new ATOM 0 HE1 HIS A 32 11.642 -10.629 -6.432 1.00 0.00 H new ATOM 0 HE2 HIS A 32 10.175 -8.699 -7.257 1.00 0.00 H new ATOM 493 N ILE A 33 5.068 -10.795 -8.379 1.00 0.00 N ATOM 494 CA ILE A 33 4.525 -10.996 -9.752 1.00 0.00 C ATOM 495 C ILE A 33 5.609 -11.444 -10.750 1.00 0.00 C ATOM 496 O ILE A 33 5.351 -12.277 -11.597 1.00 0.00 O ATOM 497 CB ILE A 33 3.978 -9.630 -10.146 1.00 0.00 C ATOM 498 CG1 ILE A 33 2.792 -9.291 -9.244 1.00 0.00 C ATOM 499 CG2 ILE A 33 3.517 -9.666 -11.605 1.00 0.00 C ATOM 500 CD1 ILE A 33 1.736 -10.391 -9.352 1.00 0.00 C ATOM 0 H ILE A 33 5.096 -9.824 -8.069 1.00 0.00 H new ATOM 0 HA ILE A 33 3.771 -11.783 -9.768 1.00 0.00 H new ATOM 0 HB ILE A 33 4.755 -8.874 -10.033 1.00 0.00 H new ATOM 0 HG12 ILE A 33 3.124 -9.192 -8.211 1.00 0.00 H new ATOM 0 HG13 ILE A 33 2.364 -8.332 -9.534 1.00 0.00 H new ATOM 0 HG21 ILE A 33 3.126 -8.689 -11.887 1.00 0.00 H new ATOM 0 HG22 ILE A 33 4.361 -9.918 -12.247 1.00 0.00 H new ATOM 0 HG23 ILE A 33 2.736 -10.417 -11.721 1.00 0.00 H new ATOM 0 HD11 ILE A 33 0.891 -10.148 -8.708 1.00 0.00 H new ATOM 0 HD12 ILE A 33 1.395 -10.468 -10.385 1.00 0.00 H new ATOM 0 HD13 ILE A 33 2.168 -11.342 -9.040 1.00 0.00 H new ATOM 512 N PRO A 34 6.779 -10.859 -10.648 1.00 0.00 N ATOM 513 CA PRO A 34 7.879 -11.194 -11.592 1.00 0.00 C ATOM 514 C PRO A 34 8.485 -12.574 -11.303 1.00 0.00 C ATOM 515 O PRO A 34 8.633 -13.387 -12.193 1.00 0.00 O ATOM 516 CB PRO A 34 8.902 -10.086 -11.360 1.00 0.00 C ATOM 517 CG PRO A 34 8.644 -9.593 -9.973 1.00 0.00 C ATOM 518 CD PRO A 34 7.191 -9.848 -9.663 1.00 0.00 C ATOM 0 HA PRO A 34 7.534 -11.249 -12.624 1.00 0.00 H new ATOM 0 HB2 PRO A 34 9.920 -10.463 -11.460 1.00 0.00 H new ATOM 0 HB3 PRO A 34 8.786 -9.285 -12.090 1.00 0.00 H new ATOM 0 HG2 PRO A 34 9.285 -10.109 -9.258 1.00 0.00 H new ATOM 0 HG3 PRO A 34 8.871 -8.530 -9.896 1.00 0.00 H new ATOM 0 HD2 PRO A 34 7.060 -10.210 -8.643 1.00 0.00 H new ATOM 0 HD3 PRO A 34 6.599 -8.938 -9.757 1.00 0.00 H new ATOM 526 N THR A 35 8.846 -12.847 -10.080 1.00 0.00 N ATOM 527 CA THR A 35 9.450 -14.178 -9.772 1.00 0.00 C ATOM 528 C THR A 35 8.355 -15.205 -9.486 1.00 0.00 C ATOM 529 O THR A 35 8.552 -16.396 -9.630 1.00 0.00 O ATOM 530 CB THR A 35 10.304 -13.949 -8.524 1.00 0.00 C ATOM 531 OG1 THR A 35 9.456 -13.674 -7.418 1.00 0.00 O ATOM 532 CG2 THR A 35 11.246 -12.766 -8.755 1.00 0.00 C ATOM 0 H THR A 35 8.751 -12.214 -9.286 1.00 0.00 H new ATOM 0 HA THR A 35 10.038 -14.563 -10.605 1.00 0.00 H new ATOM 0 HB THR A 35 10.894 -14.842 -8.318 1.00 0.00 H new ATOM 0 HG1 THR A 35 9.802 -12.901 -6.925 1.00 0.00 H new ATOM 0 HG21 THR A 35 11.853 -12.605 -7.864 1.00 0.00 H new ATOM 0 HG22 THR A 35 11.896 -12.979 -9.604 1.00 0.00 H new ATOM 0 HG23 THR A 35 10.661 -11.870 -8.962 1.00 0.00 H new ATOM 540 N GLY A 36 7.202 -14.754 -9.082 1.00 0.00 N ATOM 541 CA GLY A 36 6.092 -15.702 -8.786 1.00 0.00 C ATOM 542 C GLY A 36 6.246 -16.247 -7.364 1.00 0.00 C ATOM 543 O GLY A 36 5.346 -16.859 -6.823 1.00 0.00 O ATOM 0 H GLY A 36 6.979 -13.768 -8.943 1.00 0.00 H new ATOM 0 HA2 GLY A 36 5.132 -15.197 -8.890 1.00 0.00 H new ATOM 0 HA3 GLY A 36 6.100 -16.523 -9.503 1.00 0.00 H new ATOM 547 N THR A 37 7.379 -16.031 -6.752 1.00 0.00 N ATOM 548 CA THR A 37 7.585 -16.538 -5.365 1.00 0.00 C ATOM 549 C THR A 37 6.756 -15.725 -4.373 1.00 0.00 C ATOM 550 O THR A 37 6.252 -14.668 -4.689 1.00 0.00 O ATOM 551 CB THR A 37 9.073 -16.343 -5.085 1.00 0.00 C ATOM 552 OG1 THR A 37 9.837 -17.002 -6.085 1.00 0.00 O ATOM 553 CG2 THR A 37 9.412 -16.921 -3.712 1.00 0.00 C ATOM 0 H THR A 37 8.170 -15.526 -7.152 1.00 0.00 H new ATOM 0 HA THR A 37 7.279 -17.579 -5.264 1.00 0.00 H new ATOM 0 HB THR A 37 9.309 -15.279 -5.097 1.00 0.00 H new ATOM 0 HG1 THR A 37 10.792 -16.874 -5.904 1.00 0.00 H new ATOM 0 HG21 THR A 37 10.474 -16.782 -3.511 1.00 0.00 H new ATOM 0 HG22 THR A 37 8.828 -16.409 -2.947 1.00 0.00 H new ATOM 0 HG23 THR A 37 9.176 -17.985 -3.697 1.00 0.00 H new ATOM 561 N THR A 38 6.623 -16.208 -3.171 1.00 0.00 N ATOM 562 CA THR A 38 5.837 -15.463 -2.147 1.00 0.00 C ATOM 563 C THR A 38 6.719 -15.150 -0.933 1.00 0.00 C ATOM 564 O THR A 38 7.719 -15.800 -0.699 1.00 0.00 O ATOM 565 CB THR A 38 4.692 -16.400 -1.759 1.00 0.00 C ATOM 566 OG1 THR A 38 5.071 -17.744 -2.026 1.00 0.00 O ATOM 567 CG2 THR A 38 3.447 -16.046 -2.575 1.00 0.00 C ATOM 0 H THR A 38 7.025 -17.089 -2.851 1.00 0.00 H new ATOM 0 HA THR A 38 5.465 -14.510 -2.523 1.00 0.00 H new ATOM 0 HB THR A 38 4.472 -16.290 -0.697 1.00 0.00 H new ATOM 0 HG1 THR A 38 5.861 -17.973 -1.493 1.00 0.00 H new ATOM 0 HG21 THR A 38 2.630 -16.713 -2.300 1.00 0.00 H new ATOM 0 HG22 THR A 38 3.159 -15.015 -2.370 1.00 0.00 H new ATOM 0 HG23 THR A 38 3.664 -16.158 -3.637 1.00 0.00 H new ATOM 575 N GLN A 39 6.356 -14.167 -0.158 1.00 0.00 N ATOM 576 CA GLN A 39 7.174 -13.819 1.040 1.00 0.00 C ATOM 577 C GLN A 39 6.281 -13.231 2.135 1.00 0.00 C ATOM 578 O GLN A 39 5.074 -13.211 2.015 1.00 0.00 O ATOM 579 CB GLN A 39 8.179 -12.779 0.546 1.00 0.00 C ATOM 580 CG GLN A 39 9.147 -13.436 -0.439 1.00 0.00 C ATOM 581 CD GLN A 39 10.380 -12.547 -0.614 1.00 0.00 C ATOM 582 OE1 GLN A 39 10.261 -11.353 -0.802 1.00 0.00 O ATOM 583 NE2 GLN A 39 11.569 -13.083 -0.558 1.00 0.00 N ATOM 0 H GLN A 39 5.528 -13.588 -0.301 1.00 0.00 H new ATOM 0 HA GLN A 39 7.670 -14.689 1.470 1.00 0.00 H new ATOM 0 HB2 GLN A 39 7.657 -11.953 0.063 1.00 0.00 H new ATOM 0 HB3 GLN A 39 8.729 -12.360 1.389 1.00 0.00 H new ATOM 0 HG2 GLN A 39 9.443 -14.419 -0.073 1.00 0.00 H new ATOM 0 HG3 GLN A 39 8.656 -13.589 -1.400 1.00 0.00 H new ATOM 0 HE21 GLN A 39 11.669 -14.086 -0.400 1.00 0.00 H new ATOM 0 HE22 GLN A 39 12.398 -12.499 -0.672 1.00 0.00 H new ATOM 592 N TRP A 40 6.862 -12.754 3.201 1.00 0.00 N ATOM 593 CA TRP A 40 6.037 -12.173 4.301 1.00 0.00 C ATOM 594 C TRP A 40 6.663 -10.871 4.811 1.00 0.00 C ATOM 595 O TRP A 40 6.168 -10.253 5.731 1.00 0.00 O ATOM 596 CB TRP A 40 6.042 -13.235 5.400 1.00 0.00 C ATOM 597 CG TRP A 40 5.249 -14.418 4.949 1.00 0.00 C ATOM 598 CD1 TRP A 40 5.710 -15.400 4.140 1.00 0.00 C ATOM 599 CD2 TRP A 40 3.868 -14.760 5.261 1.00 0.00 C ATOM 600 NE1 TRP A 40 4.700 -16.323 3.936 1.00 0.00 N ATOM 601 CE2 TRP A 40 3.545 -15.972 4.606 1.00 0.00 C ATOM 602 CE3 TRP A 40 2.873 -14.142 6.041 1.00 0.00 C ATOM 603 CZ2 TRP A 40 2.280 -16.551 4.721 1.00 0.00 C ATOM 604 CZ3 TRP A 40 1.599 -14.721 6.159 1.00 0.00 C ATOM 605 CH2 TRP A 40 1.304 -15.924 5.500 1.00 0.00 C ATOM 0 H TRP A 40 7.870 -12.741 3.359 1.00 0.00 H new ATOM 0 HA TRP A 40 5.027 -11.928 3.971 1.00 0.00 H new ATOM 0 HB2 TRP A 40 7.065 -13.534 5.627 1.00 0.00 H new ATOM 0 HB3 TRP A 40 5.618 -12.827 6.317 1.00 0.00 H new ATOM 0 HD1 TRP A 40 6.704 -15.454 3.722 1.00 0.00 H new ATOM 0 HE1 TRP A 40 4.797 -17.160 3.361 1.00 0.00 H new ATOM 0 HE3 TRP A 40 3.091 -13.216 6.552 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 2.057 -17.477 4.212 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 0.843 -14.238 6.760 1.00 0.00 H new ATOM 0 HH2 TRP A 40 0.323 -16.365 5.595 1.00 0.00 H new ATOM 616 N GLU A 41 7.745 -10.448 4.216 1.00 0.00 N ATOM 617 CA GLU A 41 8.397 -9.185 4.668 1.00 0.00 C ATOM 618 C GLU A 41 8.315 -8.128 3.563 1.00 0.00 C ATOM 619 O GLU A 41 8.057 -8.444 2.419 1.00 0.00 O ATOM 620 CB GLU A 41 9.853 -9.565 4.941 1.00 0.00 C ATOM 621 CG GLU A 41 9.900 -10.838 5.787 1.00 0.00 C ATOM 622 CD GLU A 41 11.293 -10.994 6.400 1.00 0.00 C ATOM 623 OE1 GLU A 41 11.552 -10.353 7.405 1.00 0.00 O ATOM 624 OE2 GLU A 41 12.078 -11.750 5.851 1.00 0.00 O ATOM 0 H GLU A 41 8.205 -10.921 3.438 1.00 0.00 H new ATOM 0 HA GLU A 41 7.916 -8.763 5.550 1.00 0.00 H new ATOM 0 HB2 GLU A 41 10.381 -9.721 4.000 1.00 0.00 H new ATOM 0 HB3 GLU A 41 10.361 -8.752 5.460 1.00 0.00 H new ATOM 0 HG2 GLU A 41 9.148 -10.792 6.575 1.00 0.00 H new ATOM 0 HG3 GLU A 41 9.663 -11.705 5.171 1.00 0.00 H new ATOM 631 N PRO A 42 8.540 -6.902 3.949 1.00 0.00 N ATOM 632 CA PRO A 42 8.493 -5.777 2.982 1.00 0.00 C ATOM 633 C PRO A 42 9.723 -5.803 2.070 1.00 0.00 C ATOM 634 O PRO A 42 10.828 -5.567 2.513 1.00 0.00 O ATOM 635 CB PRO A 42 8.503 -4.538 3.874 1.00 0.00 C ATOM 636 CG PRO A 42 9.153 -4.983 5.146 1.00 0.00 C ATOM 637 CD PRO A 42 8.856 -6.451 5.308 1.00 0.00 C ATOM 0 HA PRO A 42 7.626 -5.815 2.322 1.00 0.00 H new ATOM 0 HB2 PRO A 42 9.059 -3.723 3.411 1.00 0.00 H new ATOM 0 HB3 PRO A 42 7.492 -4.173 4.054 1.00 0.00 H new ATOM 0 HG2 PRO A 42 10.229 -4.810 5.110 1.00 0.00 H new ATOM 0 HG3 PRO A 42 8.767 -4.417 5.994 1.00 0.00 H new ATOM 0 HD2 PRO A 42 9.711 -6.988 5.718 1.00 0.00 H new ATOM 0 HD3 PRO A 42 8.020 -6.616 5.988 1.00 0.00 H new ATOM 645 N PRO A 43 9.484 -6.092 0.820 1.00 0.00 N ATOM 646 CA PRO A 43 10.586 -6.151 -0.174 1.00 0.00 C ATOM 647 C PRO A 43 11.087 -4.742 -0.503 1.00 0.00 C ATOM 648 O PRO A 43 10.862 -3.804 0.236 1.00 0.00 O ATOM 649 CB PRO A 43 9.932 -6.794 -1.393 1.00 0.00 C ATOM 650 CG PRO A 43 8.474 -6.492 -1.257 1.00 0.00 C ATOM 651 CD PRO A 43 8.180 -6.388 0.217 1.00 0.00 C ATOM 0 HA PRO A 43 11.455 -6.706 0.181 1.00 0.00 H new ATOM 0 HB2 PRO A 43 10.335 -6.384 -2.319 1.00 0.00 H new ATOM 0 HB3 PRO A 43 10.112 -7.869 -1.416 1.00 0.00 H new ATOM 0 HG2 PRO A 43 8.224 -5.561 -1.766 1.00 0.00 H new ATOM 0 HG3 PRO A 43 7.873 -7.278 -1.715 1.00 0.00 H new ATOM 0 HD2 PRO A 43 7.456 -5.600 0.425 1.00 0.00 H new ATOM 0 HD3 PRO A 43 7.762 -7.316 0.607 1.00 0.00 H new