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 HE2:sc= -13.6! C(o=-19!,f=-23!) USER MOD Set 1.2: A 35 THR OG1 : rot 110:sc= -5.61! USER MOD Single : A 20 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 23 GLN : amide:sc= 0 X(o=0,f=0) 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 -159:sc= -1.96 USER MOD Single : A 29 TYR OH : rot 180:sc= -0.406 USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 THR OG1 : rot 180:sc= 0.0094 USER MOD Single : A 38 THR OG1 : rot 180:sc= 0.0104 USER MOD Single : A 39 GLN : amide:sc= -5.2! C(o=-5.2!,f=-7.1!) USER MOD ----------------------------------------------------------------- ATOM 204 N LEU A 15 4.778 -0.797 -1.485 1.00 0.00 N ATOM 205 CA LEU A 15 5.781 -1.806 -1.936 1.00 0.00 C ATOM 206 C LEU A 15 6.319 -1.427 -3.319 1.00 0.00 C ATOM 207 O LEU A 15 5.781 -0.557 -3.974 1.00 0.00 O ATOM 208 CB LEU A 15 5.009 -3.126 -2.006 1.00 0.00 C ATOM 209 CG LEU A 15 4.896 -3.729 -0.604 1.00 0.00 C ATOM 210 CD1 LEU A 15 6.290 -3.855 0.012 1.00 0.00 C ATOM 211 CD2 LEU A 15 4.033 -2.820 0.274 1.00 0.00 C ATOM 0 HA LEU A 15 6.638 -1.870 -1.265 1.00 0.00 H new ATOM 0 HB2 LEU A 15 4.016 -2.956 -2.421 1.00 0.00 H new ATOM 0 HB3 LEU A 15 5.518 -3.822 -2.672 1.00 0.00 H new ATOM 0 HG LEU A 15 4.437 -4.715 -0.670 1.00 0.00 H new ATOM 0 HD11 LEU A 15 6.209 -4.284 1.011 1.00 0.00 H new ATOM 0 HD12 LEU A 15 6.907 -4.502 -0.612 1.00 0.00 H new ATOM 0 HD13 LEU A 15 6.749 -2.869 0.077 1.00 0.00 H new ATOM 0 HD21 LEU A 15 3.952 -3.249 1.273 1.00 0.00 H new ATOM 0 HD22 LEU A 15 4.493 -1.834 0.339 1.00 0.00 H new ATOM 0 HD23 LEU A 15 3.039 -2.729 -0.163 1.00 0.00 H new ATOM 223 N PRO A 16 7.364 -2.099 -3.720 1.00 0.00 N ATOM 224 CA PRO A 16 7.976 -1.832 -5.045 1.00 0.00 C ATOM 225 C PRO A 16 7.040 -2.293 -6.166 1.00 0.00 C ATOM 226 O PRO A 16 5.885 -2.595 -5.938 1.00 0.00 O ATOM 227 CB PRO A 16 9.262 -2.655 -5.019 1.00 0.00 C ATOM 228 CG PRO A 16 9.002 -3.738 -4.022 1.00 0.00 C ATOM 229 CD PRO A 16 8.068 -3.162 -2.992 1.00 0.00 C ATOM 0 HA PRO A 16 8.164 -0.774 -5.230 1.00 0.00 H new ATOM 0 HB2 PRO A 16 9.487 -3.068 -6.002 1.00 0.00 H new ATOM 0 HB3 PRO A 16 10.116 -2.045 -4.726 1.00 0.00 H new ATOM 0 HG2 PRO A 16 8.557 -4.609 -4.504 1.00 0.00 H new ATOM 0 HG3 PRO A 16 9.932 -4.069 -3.559 1.00 0.00 H new ATOM 0 HD2 PRO A 16 7.376 -3.914 -2.613 1.00 0.00 H new ATOM 0 HD3 PRO A 16 8.612 -2.768 -2.134 1.00 0.00 H new ATOM 237 N ALA A 17 7.524 -2.343 -7.377 1.00 0.00 N ATOM 238 CA ALA A 17 6.653 -2.775 -8.509 1.00 0.00 C ATOM 239 C ALA A 17 6.751 -4.288 -8.721 1.00 0.00 C ATOM 240 O ALA A 17 7.818 -4.828 -8.933 1.00 0.00 O ATOM 241 CB ALA A 17 7.193 -2.028 -9.730 1.00 0.00 C ATOM 0 H ALA A 17 8.482 -2.104 -7.632 1.00 0.00 H new ATOM 0 HA ALA A 17 5.602 -2.554 -8.322 1.00 0.00 H new ATOM 0 HB1 ALA A 17 6.604 -2.292 -10.608 1.00 0.00 H new ATOM 0 HB2 ALA A 17 7.126 -0.954 -9.558 1.00 0.00 H new ATOM 0 HB3 ALA A 17 8.234 -2.305 -9.895 1.00 0.00 H new ATOM 247 N GLY A 18 5.641 -4.973 -8.675 1.00 0.00 N ATOM 248 CA GLY A 18 5.661 -6.448 -8.884 1.00 0.00 C ATOM 249 C GLY A 18 5.448 -7.170 -7.552 1.00 0.00 C ATOM 250 O GLY A 18 5.363 -8.377 -7.504 1.00 0.00 O ATOM 0 H GLY A 18 4.719 -4.573 -8.501 1.00 0.00 H new ATOM 0 HA2 GLY A 18 4.882 -6.734 -9.590 1.00 0.00 H new ATOM 0 HA3 GLY A 18 6.613 -6.748 -9.321 1.00 0.00 H new ATOM 254 N TRP A 19 5.354 -6.447 -6.471 1.00 0.00 N ATOM 255 CA TRP A 19 5.137 -7.110 -5.156 1.00 0.00 C ATOM 256 C TRP A 19 3.746 -6.750 -4.626 1.00 0.00 C ATOM 257 O TRP A 19 3.480 -5.618 -4.272 1.00 0.00 O ATOM 258 CB TRP A 19 6.233 -6.557 -4.246 1.00 0.00 C ATOM 259 CG TRP A 19 7.475 -7.374 -4.417 1.00 0.00 C ATOM 260 CD1 TRP A 19 8.565 -6.992 -5.123 1.00 0.00 C ATOM 261 CD2 TRP A 19 7.772 -8.701 -3.894 1.00 0.00 C ATOM 262 NE1 TRP A 19 9.512 -7.997 -5.062 1.00 0.00 N ATOM 263 CE2 TRP A 19 9.071 -9.072 -4.316 1.00 0.00 C ATOM 264 CE3 TRP A 19 7.049 -9.610 -3.100 1.00 0.00 C ATOM 265 CZ2 TRP A 19 9.632 -10.300 -3.964 1.00 0.00 C ATOM 266 CZ3 TRP A 19 7.611 -10.846 -2.743 1.00 0.00 C ATOM 267 CH2 TRP A 19 8.900 -11.191 -3.175 1.00 0.00 C ATOM 0 H TRP A 19 5.418 -5.429 -6.441 1.00 0.00 H new ATOM 0 HA TRP A 19 5.184 -8.197 -5.217 1.00 0.00 H new ATOM 0 HB2 TRP A 19 6.433 -5.514 -4.491 1.00 0.00 H new ATOM 0 HB3 TRP A 19 5.906 -6.583 -3.206 1.00 0.00 H new ATOM 0 HD1 TRP A 19 8.676 -6.055 -5.648 1.00 0.00 H new ATOM 0 HE1 TRP A 19 10.426 -7.950 -5.513 1.00 0.00 H new ATOM 0 HE3 TRP A 19 6.055 -9.355 -2.763 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 10.625 -10.560 -4.299 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 7.047 -11.535 -2.132 1.00 0.00 H new ATOM 0 HH2 TRP A 19 9.326 -12.144 -2.898 1.00 0.00 H new ATOM 278 N MET A 20 2.852 -7.700 -4.588 1.00 0.00 N ATOM 279 CA MET A 20 1.471 -7.410 -4.105 1.00 0.00 C ATOM 280 C MET A 20 1.347 -7.651 -2.606 1.00 0.00 C ATOM 281 O MET A 20 2.228 -8.189 -1.964 1.00 0.00 O ATOM 282 CB MET A 20 0.576 -8.388 -4.863 1.00 0.00 C ATOM 283 CG MET A 20 -0.869 -8.257 -4.389 1.00 0.00 C ATOM 284 SD MET A 20 -1.966 -9.096 -5.560 1.00 0.00 S ATOM 285 CE MET A 20 -3.502 -8.872 -4.632 1.00 0.00 C ATOM 0 H MET A 20 3.018 -8.666 -4.871 1.00 0.00 H new ATOM 0 HA MET A 20 1.200 -6.368 -4.277 1.00 0.00 H new ATOM 0 HB2 MET A 20 0.634 -8.191 -5.933 1.00 0.00 H new ATOM 0 HB3 MET A 20 0.926 -9.408 -4.707 1.00 0.00 H new ATOM 0 HG2 MET A 20 -0.978 -8.693 -3.396 1.00 0.00 H new ATOM 0 HG3 MET A 20 -1.142 -7.205 -4.308 1.00 0.00 H new ATOM 0 HE1 MET A 20 -4.328 -9.323 -5.182 1.00 0.00 H new ATOM 0 HE2 MET A 20 -3.411 -9.350 -3.657 1.00 0.00 H new ATOM 0 HE3 MET A 20 -3.694 -7.807 -4.497 1.00 0.00 H new ATOM 295 N ARG A 21 0.237 -7.262 -2.058 1.00 0.00 N ATOM 296 CA ARG A 21 -0.005 -7.460 -0.600 1.00 0.00 C ATOM 297 C ARG A 21 -1.259 -8.314 -0.399 1.00 0.00 C ATOM 298 O ARG A 21 -2.367 -7.860 -0.606 1.00 0.00 O ATOM 299 CB ARG A 21 -0.214 -6.055 -0.035 1.00 0.00 C ATOM 300 CG ARG A 21 -0.110 -6.097 1.491 1.00 0.00 C ATOM 301 CD ARG A 21 -0.295 -4.687 2.057 1.00 0.00 C ATOM 302 NE ARG A 21 -0.096 -4.834 3.525 1.00 0.00 N ATOM 303 CZ ARG A 21 -0.467 -3.879 4.333 1.00 0.00 C ATOM 304 NH1 ARG A 21 -1.727 -3.555 4.426 1.00 0.00 N ATOM 305 NH2 ARG A 21 0.424 -3.247 5.049 1.00 0.00 N ATOM 0 H ARG A 21 -0.526 -6.809 -2.561 1.00 0.00 H new ATOM 0 HA ARG A 21 0.819 -7.973 -0.105 1.00 0.00 H new ATOM 0 HB2 ARG A 21 0.533 -5.373 -0.442 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -1.191 -5.673 -0.333 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -0.868 -6.766 1.899 1.00 0.00 H new ATOM 0 HG3 ARG A 21 0.860 -6.495 1.789 1.00 0.00 H new ATOM 0 HD2 ARG A 21 0.426 -3.991 1.628 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -1.287 -4.297 1.830 1.00 0.00 H new ATOM 0 HE ARG A 21 0.331 -5.682 3.899 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -2.423 -4.048 3.867 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -2.016 -2.808 5.058 1.00 0.00 H new ATOM 0 HH21 ARG A 21 1.409 -3.500 4.976 1.00 0.00 H new ATOM 0 HH22 ARG A 21 0.134 -2.500 5.681 1.00 0.00 H new ATOM 319 N VAL A 22 -1.100 -9.547 -0.005 1.00 0.00 N ATOM 320 CA VAL A 22 -2.293 -10.418 0.196 1.00 0.00 C ATOM 321 C VAL A 22 -2.527 -10.671 1.684 1.00 0.00 C ATOM 322 O VAL A 22 -1.639 -10.519 2.498 1.00 0.00 O ATOM 323 CB VAL A 22 -1.960 -11.727 -0.515 1.00 0.00 C ATOM 324 CG1 VAL A 22 -3.240 -12.537 -0.721 1.00 0.00 C ATOM 325 CG2 VAL A 22 -1.322 -11.427 -1.875 1.00 0.00 C ATOM 0 H VAL A 22 -0.200 -9.988 0.186 1.00 0.00 H new ATOM 0 HA VAL A 22 -3.200 -9.958 -0.196 1.00 0.00 H new ATOM 0 HB VAL A 22 -1.261 -12.300 0.094 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -3.001 -13.472 -1.229 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -3.692 -12.755 0.246 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -3.940 -11.963 -1.328 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -1.085 -12.363 -2.380 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -2.019 -10.852 -2.485 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -0.407 -10.852 -1.729 1.00 0.00 H new ATOM 335 N GLN A 23 -3.717 -11.064 2.039 1.00 0.00 N ATOM 336 CA GLN A 23 -4.021 -11.341 3.471 1.00 0.00 C ATOM 337 C GLN A 23 -4.482 -12.790 3.639 1.00 0.00 C ATOM 338 O GLN A 23 -5.662 -13.069 3.732 1.00 0.00 O ATOM 339 CB GLN A 23 -5.147 -10.372 3.832 1.00 0.00 C ATOM 340 CG GLN A 23 -4.551 -9.095 4.430 1.00 0.00 C ATOM 341 CD GLN A 23 -5.433 -7.900 4.067 1.00 0.00 C ATOM 342 OE1 GLN A 23 -6.321 -7.536 4.813 1.00 0.00 O ATOM 343 NE2 GLN A 23 -5.227 -7.269 2.943 1.00 0.00 N ATOM 0 H GLN A 23 -4.496 -11.206 1.397 1.00 0.00 H new ATOM 0 HA GLN A 23 -3.150 -11.208 4.113 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -5.732 -10.132 2.945 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -5.827 -10.838 4.546 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -4.476 -9.189 5.513 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -3.540 -8.942 4.053 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -4.482 -7.574 2.316 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -5.811 -6.471 2.691 1.00 0.00 H new ATOM 352 N ASP A 24 -3.563 -13.716 3.675 1.00 0.00 N ATOM 353 CA ASP A 24 -3.957 -15.144 3.833 1.00 0.00 C ATOM 354 C ASP A 24 -4.433 -15.407 5.263 1.00 0.00 C ATOM 355 O ASP A 24 -4.057 -14.716 6.190 1.00 0.00 O ATOM 356 CB ASP A 24 -2.690 -15.940 3.534 1.00 0.00 C ATOM 357 CG ASP A 24 -2.936 -16.861 2.337 1.00 0.00 C ATOM 358 OD1 ASP A 24 -3.701 -16.477 1.467 1.00 0.00 O ATOM 359 OD2 ASP A 24 -2.354 -17.932 2.310 1.00 0.00 O ATOM 0 H ASP A 24 -2.560 -13.546 3.602 1.00 0.00 H new ATOM 0 HA ASP A 24 -4.777 -15.421 3.171 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -1.864 -15.262 3.321 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -2.403 -16.528 4.406 1.00 0.00 H new ATOM 364 N THR A 25 -5.259 -16.399 5.451 1.00 0.00 N ATOM 365 CA THR A 25 -5.759 -16.703 6.821 1.00 0.00 C ATOM 366 C THR A 25 -4.600 -16.681 7.824 1.00 0.00 C ATOM 367 O THR A 25 -4.783 -16.402 8.992 1.00 0.00 O ATOM 368 CB THR A 25 -6.358 -18.106 6.721 1.00 0.00 C ATOM 369 OG1 THR A 25 -5.342 -19.026 6.344 1.00 0.00 O ATOM 370 CG2 THR A 25 -7.469 -18.113 5.671 1.00 0.00 C ATOM 0 H THR A 25 -5.609 -17.012 4.715 1.00 0.00 H new ATOM 0 HA THR A 25 -6.490 -15.972 7.167 1.00 0.00 H new ATOM 0 HB THR A 25 -6.772 -18.396 7.687 1.00 0.00 H new ATOM 0 HG1 THR A 25 -5.723 -19.927 6.281 1.00 0.00 H new ATOM 0 HG21 THR A 25 -7.896 -19.113 5.600 1.00 0.00 H new ATOM 0 HG22 THR A 25 -8.247 -17.406 5.960 1.00 0.00 H new ATOM 0 HG23 THR A 25 -7.057 -17.825 4.704 1.00 0.00 H new ATOM 378 N SER A 26 -3.410 -16.973 7.374 1.00 0.00 N ATOM 379 CA SER A 26 -2.241 -16.968 8.301 1.00 0.00 C ATOM 380 C SER A 26 -1.822 -15.531 8.617 1.00 0.00 C ATOM 381 O SER A 26 -1.526 -15.193 9.746 1.00 0.00 O ATOM 382 CB SER A 26 -1.132 -17.695 7.543 1.00 0.00 C ATOM 383 OG SER A 26 -0.921 -18.972 8.133 1.00 0.00 O ATOM 0 H SER A 26 -3.196 -17.214 6.406 1.00 0.00 H new ATOM 0 HA SER A 26 -2.467 -17.449 9.253 1.00 0.00 H new ATOM 0 HB2 SER A 26 -1.405 -17.807 6.494 1.00 0.00 H new ATOM 0 HB3 SER A 26 -0.212 -17.111 7.572 1.00 0.00 H new ATOM 0 HG SER A 26 -0.211 -19.443 7.649 1.00 0.00 H new ATOM 389 N GLY A 27 -1.795 -14.685 7.627 1.00 0.00 N ATOM 390 CA GLY A 27 -1.395 -13.270 7.866 1.00 0.00 C ATOM 391 C GLY A 27 -1.255 -12.546 6.525 1.00 0.00 C ATOM 392 O GLY A 27 -1.521 -13.104 5.478 1.00 0.00 O ATOM 0 H GLY A 27 -2.033 -14.912 6.661 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -2.140 -12.770 8.485 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -0.452 -13.235 8.411 1.00 0.00 H new ATOM 396 N THR A 28 -0.840 -11.309 6.547 1.00 0.00 N ATOM 397 CA THR A 28 -0.685 -10.554 5.270 1.00 0.00 C ATOM 398 C THR A 28 0.753 -10.668 4.760 1.00 0.00 C ATOM 399 O THR A 28 1.680 -10.180 5.375 1.00 0.00 O ATOM 400 CB THR A 28 -1.020 -9.104 5.622 1.00 0.00 C ATOM 401 OG1 THR A 28 -2.351 -9.034 6.116 1.00 0.00 O ATOM 402 CG2 THR A 28 -0.891 -8.231 4.374 1.00 0.00 C ATOM 0 H THR A 28 -0.602 -10.789 7.392 1.00 0.00 H new ATOM 0 HA THR A 28 -1.331 -10.939 4.481 1.00 0.00 H new ATOM 0 HB THR A 28 -0.329 -8.746 6.385 1.00 0.00 H new ATOM 0 HG1 THR A 28 -2.685 -8.117 6.029 1.00 0.00 H new ATOM 0 HG21 THR A 28 -1.130 -7.198 4.626 1.00 0.00 H new ATOM 0 HG22 THR A 28 0.130 -8.285 3.996 1.00 0.00 H new ATOM 0 HG23 THR A 28 -1.581 -8.586 3.608 1.00 0.00 H new ATOM 410 N TYR A 29 0.947 -11.311 3.640 1.00 0.00 N ATOM 411 CA TYR A 29 2.328 -11.456 3.096 1.00 0.00 C ATOM 412 C TYR A 29 2.463 -10.700 1.771 1.00 0.00 C ATOM 413 O TYR A 29 1.727 -9.771 1.497 1.00 0.00 O ATOM 414 CB TYR A 29 2.516 -12.958 2.884 1.00 0.00 C ATOM 415 CG TYR A 29 1.567 -13.445 1.817 1.00 0.00 C ATOM 416 CD1 TYR A 29 0.261 -13.815 2.156 1.00 0.00 C ATOM 417 CD2 TYR A 29 1.995 -13.528 0.488 1.00 0.00 C ATOM 418 CE1 TYR A 29 -0.618 -14.269 1.166 1.00 0.00 C ATOM 419 CE2 TYR A 29 1.117 -13.981 -0.505 1.00 0.00 C ATOM 420 CZ TYR A 29 -0.189 -14.351 -0.165 1.00 0.00 C ATOM 421 OH TYR A 29 -1.055 -14.798 -1.142 1.00 0.00 O ATOM 0 H TYR A 29 0.211 -11.741 3.080 1.00 0.00 H new ATOM 0 HA TYR A 29 3.080 -11.044 3.769 1.00 0.00 H new ATOM 0 HB2 TYR A 29 3.545 -13.168 2.592 1.00 0.00 H new ATOM 0 HB3 TYR A 29 2.334 -13.492 3.817 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -0.069 -13.750 3.182 1.00 0.00 H new ATOM 0 HD2 TYR A 29 3.003 -13.243 0.227 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -1.626 -14.556 1.428 1.00 0.00 H new ATOM 0 HE2 TYR A 29 1.447 -14.045 -1.531 1.00 0.00 H new ATOM 0 HH TYR A 29 -0.600 -14.793 -2.010 1.00 0.00 H new ATOM 431 N TYR A 30 3.398 -11.089 0.948 1.00 0.00 N ATOM 432 CA TYR A 30 3.584 -10.391 -0.359 1.00 0.00 C ATOM 433 C TYR A 30 3.685 -11.408 -1.500 1.00 0.00 C ATOM 434 O TYR A 30 4.191 -12.499 -1.328 1.00 0.00 O ATOM 435 CB TYR A 30 4.895 -9.620 -0.211 1.00 0.00 C ATOM 436 CG TYR A 30 4.739 -8.560 0.852 1.00 0.00 C ATOM 437 CD1 TYR A 30 4.178 -7.320 0.524 1.00 0.00 C ATOM 438 CD2 TYR A 30 5.156 -8.817 2.162 1.00 0.00 C ATOM 439 CE1 TYR A 30 4.035 -6.336 1.509 1.00 0.00 C ATOM 440 CE2 TYR A 30 5.012 -7.832 3.148 1.00 0.00 C ATOM 441 CZ TYR A 30 4.451 -6.592 2.821 1.00 0.00 C ATOM 442 OH TYR A 30 4.310 -5.622 3.791 1.00 0.00 O ATOM 0 H TYR A 30 4.042 -11.860 1.123 1.00 0.00 H new ATOM 0 HA TYR A 30 2.747 -9.735 -0.597 1.00 0.00 H new ATOM 0 HB2 TYR A 30 5.702 -10.302 0.056 1.00 0.00 H new ATOM 0 HB3 TYR A 30 5.168 -9.160 -1.161 1.00 0.00 H new ATOM 0 HD1 TYR A 30 3.856 -7.123 -0.488 1.00 0.00 H new ATOM 0 HD2 TYR A 30 5.589 -9.774 2.413 1.00 0.00 H new ATOM 0 HE1 TYR A 30 3.603 -5.379 1.257 1.00 0.00 H new ATOM 0 HE2 TYR A 30 5.334 -8.029 4.160 1.00 0.00 H new ATOM 0 HH TYR A 30 4.647 -5.963 4.646 1.00 0.00 H new ATOM 452 N TRP A 31 3.206 -11.059 -2.664 1.00 0.00 N ATOM 453 CA TRP A 31 3.275 -12.008 -3.813 1.00 0.00 C ATOM 454 C TRP A 31 4.178 -11.449 -4.916 1.00 0.00 C ATOM 455 O TRP A 31 3.925 -10.396 -5.466 1.00 0.00 O ATOM 456 CB TRP A 31 1.837 -12.124 -4.317 1.00 0.00 C ATOM 457 CG TRP A 31 1.820 -12.882 -5.605 1.00 0.00 C ATOM 458 CD1 TRP A 31 2.838 -13.638 -6.075 1.00 0.00 C ATOM 459 CD2 TRP A 31 0.755 -12.968 -6.596 1.00 0.00 C ATOM 460 NE1 TRP A 31 2.466 -14.183 -7.291 1.00 0.00 N ATOM 461 CE2 TRP A 31 1.190 -13.799 -7.655 1.00 0.00 C ATOM 462 CE3 TRP A 31 -0.534 -12.410 -6.678 1.00 0.00 C ATOM 463 CZ2 TRP A 31 0.376 -14.067 -8.756 1.00 0.00 C ATOM 464 CZ3 TRP A 31 -1.356 -12.680 -7.785 1.00 0.00 C ATOM 465 CH2 TRP A 31 -0.901 -13.505 -8.822 1.00 0.00 C ATOM 0 H TRP A 31 2.771 -10.160 -2.869 1.00 0.00 H new ATOM 0 HA TRP A 31 3.690 -12.973 -3.521 1.00 0.00 H new ATOM 0 HB2 TRP A 31 1.220 -12.632 -3.576 1.00 0.00 H new ATOM 0 HB3 TRP A 31 1.410 -11.132 -4.461 1.00 0.00 H new ATOM 0 HD1 TRP A 31 3.786 -13.791 -5.582 1.00 0.00 H new ATOM 0 HE1 TRP A 31 3.061 -14.794 -7.850 1.00 0.00 H new ATOM 0 HE3 TRP A 31 -0.894 -11.770 -5.885 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 0.731 -14.705 -9.552 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -2.345 -12.249 -7.837 1.00 0.00 H new ATOM 0 HH2 TRP A 31 -1.537 -13.706 -9.671 1.00 0.00 H new ATOM 476 N HIS A 32 5.225 -12.147 -5.251 1.00 0.00 N ATOM 477 CA HIS A 32 6.136 -11.655 -6.323 1.00 0.00 C ATOM 478 C HIS A 32 5.494 -11.891 -7.696 1.00 0.00 C ATOM 479 O HIS A 32 5.748 -12.877 -8.360 1.00 0.00 O ATOM 480 CB HIS A 32 7.417 -12.471 -6.158 1.00 0.00 C ATOM 481 CG HIS A 32 8.556 -11.738 -6.803 1.00 0.00 C ATOM 482 ND1 HIS A 32 9.820 -11.680 -6.236 1.00 0.00 N ATOM 483 CD2 HIS A 32 8.635 -11.021 -7.969 1.00 0.00 C ATOM 484 CE1 HIS A 32 10.597 -10.949 -7.056 1.00 0.00 C ATOM 485 NE2 HIS A 32 9.924 -10.521 -8.128 1.00 0.00 N ATOM 0 H HIS A 32 5.491 -13.037 -4.830 1.00 0.00 H new ATOM 0 HA HIS A 32 6.337 -10.586 -6.252 1.00 0.00 H new ATOM 0 HB2 HIS A 32 7.625 -12.633 -5.100 1.00 0.00 H new ATOM 0 HB3 HIS A 32 7.297 -13.454 -6.613 1.00 0.00 H new ATOM 0 HD1 HIS A 32 10.108 -12.112 -5.358 1.00 0.00 H new ATOM 0 HD2 HIS A 32 7.819 -10.867 -8.660 1.00 0.00 H new ATOM 0 HE1 HIS A 32 11.639 -10.734 -6.870 1.00 0.00 H new ATOM 493 N ILE A 33 4.642 -10.990 -8.103 1.00 0.00 N ATOM 494 CA ILE A 33 3.933 -11.125 -9.411 1.00 0.00 C ATOM 495 C ILE A 33 4.897 -11.357 -10.590 1.00 0.00 C ATOM 496 O ILE A 33 4.685 -12.255 -11.379 1.00 0.00 O ATOM 497 CB ILE A 33 3.189 -9.795 -9.579 1.00 0.00 C ATOM 498 CG1 ILE A 33 1.956 -9.787 -8.665 1.00 0.00 C ATOM 499 CG2 ILE A 33 2.742 -9.634 -11.033 1.00 0.00 C ATOM 500 CD1 ILE A 33 1.133 -8.523 -8.923 1.00 0.00 C ATOM 0 H ILE A 33 4.402 -10.150 -7.576 1.00 0.00 H new ATOM 0 HA ILE A 33 3.272 -11.992 -9.412 1.00 0.00 H new ATOM 0 HB ILE A 33 3.852 -8.972 -9.312 1.00 0.00 H new ATOM 0 HG12 ILE A 33 1.348 -10.673 -8.850 1.00 0.00 H new ATOM 0 HG13 ILE A 33 2.265 -9.825 -7.620 1.00 0.00 H new ATOM 0 HG21 ILE A 33 2.214 -8.688 -11.149 1.00 0.00 H new ATOM 0 HG22 ILE A 33 3.615 -9.644 -11.685 1.00 0.00 H new ATOM 0 HG23 ILE A 33 2.078 -10.455 -11.303 1.00 0.00 H new ATOM 0 HD11 ILE A 33 0.258 -8.520 -8.273 1.00 0.00 H new ATOM 0 HD12 ILE A 33 1.742 -7.643 -8.716 1.00 0.00 H new ATOM 0 HD13 ILE A 33 0.811 -8.504 -9.964 1.00 0.00 H new ATOM 512 N PRO A 34 5.907 -10.530 -10.699 1.00 0.00 N ATOM 513 CA PRO A 34 6.864 -10.661 -11.830 1.00 0.00 C ATOM 514 C PRO A 34 7.709 -11.935 -11.710 1.00 0.00 C ATOM 515 O PRO A 34 8.384 -12.325 -12.642 1.00 0.00 O ATOM 516 CB PRO A 34 7.726 -9.407 -11.720 1.00 0.00 C ATOM 517 CG PRO A 34 7.626 -8.994 -10.287 1.00 0.00 C ATOM 518 CD PRO A 34 6.263 -9.421 -9.805 1.00 0.00 C ATOM 0 HA PRO A 34 6.363 -10.745 -12.795 1.00 0.00 H new ATOM 0 HB2 PRO A 34 8.759 -9.612 -12.001 1.00 0.00 H new ATOM 0 HB3 PRO A 34 7.366 -8.621 -12.384 1.00 0.00 H new ATOM 0 HG2 PRO A 34 8.411 -9.464 -9.694 1.00 0.00 H new ATOM 0 HG3 PRO A 34 7.752 -7.916 -10.186 1.00 0.00 H new ATOM 0 HD2 PRO A 34 6.289 -9.740 -8.763 1.00 0.00 H new ATOM 0 HD3 PRO A 34 5.542 -8.606 -9.871 1.00 0.00 H new ATOM 526 N THR A 35 7.676 -12.593 -10.586 1.00 0.00 N ATOM 527 CA THR A 35 8.479 -13.842 -10.441 1.00 0.00 C ATOM 528 C THR A 35 7.570 -15.031 -10.122 1.00 0.00 C ATOM 529 O THR A 35 7.324 -15.880 -10.956 1.00 0.00 O ATOM 530 CB THR A 35 9.433 -13.576 -9.286 1.00 0.00 C ATOM 531 OG1 THR A 35 10.231 -12.439 -9.582 1.00 0.00 O ATOM 532 CG2 THR A 35 10.331 -14.795 -9.071 1.00 0.00 C ATOM 0 H THR A 35 7.133 -12.324 -9.766 1.00 0.00 H new ATOM 0 HA THR A 35 9.012 -14.090 -11.359 1.00 0.00 H new ATOM 0 HB THR A 35 8.860 -13.388 -8.378 1.00 0.00 H new ATOM 0 HG1 THR A 35 9.963 -11.692 -9.007 1.00 0.00 H new ATOM 0 HG21 THR A 35 11.014 -14.603 -8.243 1.00 0.00 H new ATOM 0 HG22 THR A 35 9.715 -15.664 -8.839 1.00 0.00 H new ATOM 0 HG23 THR A 35 10.905 -14.988 -9.977 1.00 0.00 H new ATOM 540 N GLY A 36 7.074 -15.098 -8.918 1.00 0.00 N ATOM 541 CA GLY A 36 6.186 -16.231 -8.536 1.00 0.00 C ATOM 542 C GLY A 36 6.472 -16.625 -7.086 1.00 0.00 C ATOM 543 O GLY A 36 5.688 -17.293 -6.444 1.00 0.00 O ATOM 0 H GLY A 36 7.246 -14.415 -8.180 1.00 0.00 H new ATOM 0 HA2 GLY A 36 5.141 -15.944 -8.648 1.00 0.00 H new ATOM 0 HA3 GLY A 36 6.356 -17.081 -9.197 1.00 0.00 H new ATOM 547 N THR A 37 7.595 -16.206 -6.567 1.00 0.00 N ATOM 548 CA THR A 37 7.942 -16.546 -5.158 1.00 0.00 C ATOM 549 C THR A 37 7.106 -15.704 -4.193 1.00 0.00 C ATOM 550 O THR A 37 6.559 -14.687 -4.560 1.00 0.00 O ATOM 551 CB THR A 37 9.421 -16.191 -5.023 1.00 0.00 C ATOM 552 OG1 THR A 37 10.125 -16.650 -6.168 1.00 0.00 O ATOM 553 CG2 THR A 37 9.995 -16.848 -3.769 1.00 0.00 C ATOM 0 H THR A 37 8.288 -15.642 -7.059 1.00 0.00 H new ATOM 0 HA THR A 37 7.746 -17.592 -4.924 1.00 0.00 H new ATOM 0 HB THR A 37 9.528 -15.109 -4.942 1.00 0.00 H new ATOM 0 HG1 THR A 37 11.074 -16.421 -6.082 1.00 0.00 H new ATOM 0 HG21 THR A 37 11.051 -16.593 -3.675 1.00 0.00 H new ATOM 0 HG22 THR A 37 9.456 -16.490 -2.892 1.00 0.00 H new ATOM 0 HG23 THR A 37 9.889 -17.930 -3.844 1.00 0.00 H new ATOM 561 N THR A 38 7.009 -16.117 -2.960 1.00 0.00 N ATOM 562 CA THR A 38 6.213 -15.333 -1.971 1.00 0.00 C ATOM 563 C THR A 38 7.104 -14.901 -0.803 1.00 0.00 C ATOM 564 O THR A 38 8.230 -15.339 -0.676 1.00 0.00 O ATOM 565 CB THR A 38 5.114 -16.286 -1.492 1.00 0.00 C ATOM 566 OG1 THR A 38 5.412 -17.608 -1.917 1.00 0.00 O ATOM 567 CG2 THR A 38 3.769 -15.850 -2.076 1.00 0.00 C ATOM 0 H THR A 38 7.446 -16.963 -2.593 1.00 0.00 H new ATOM 0 HA THR A 38 5.795 -14.424 -2.404 1.00 0.00 H new ATOM 0 HB THR A 38 5.061 -16.260 -0.404 1.00 0.00 H new ATOM 0 HG1 THR A 38 4.709 -18.217 -1.608 1.00 0.00 H new ATOM 0 HG21 THR A 38 2.987 -16.529 -1.735 1.00 0.00 H new ATOM 0 HG22 THR A 38 3.540 -14.837 -1.745 1.00 0.00 H new ATOM 0 HG23 THR A 38 3.820 -15.873 -3.165 1.00 0.00 H new ATOM 575 N GLN A 39 6.611 -14.047 0.052 1.00 0.00 N ATOM 576 CA GLN A 39 7.436 -13.592 1.210 1.00 0.00 C ATOM 577 C GLN A 39 6.539 -13.306 2.418 1.00 0.00 C ATOM 578 O GLN A 39 5.490 -13.897 2.576 1.00 0.00 O ATOM 579 CB GLN A 39 8.119 -12.312 0.730 1.00 0.00 C ATOM 580 CG GLN A 39 9.009 -12.629 -0.473 1.00 0.00 C ATOM 581 CD GLN A 39 10.050 -11.521 -0.644 1.00 0.00 C ATOM 582 OE1 GLN A 39 9.719 -10.353 -0.627 1.00 0.00 O ATOM 583 NE2 GLN A 39 11.304 -11.840 -0.811 1.00 0.00 N ATOM 0 H GLN A 39 5.675 -13.645 0.000 1.00 0.00 H new ATOM 0 HA GLN A 39 8.159 -14.344 1.525 1.00 0.00 H new ATOM 0 HB2 GLN A 39 7.370 -11.568 0.456 1.00 0.00 H new ATOM 0 HB3 GLN A 39 8.716 -11.882 1.534 1.00 0.00 H new ATOM 0 HG2 GLN A 39 9.505 -13.589 -0.329 1.00 0.00 H new ATOM 0 HG3 GLN A 39 8.403 -12.715 -1.375 1.00 0.00 H new ATOM 0 HE21 GLN A 39 11.583 -12.821 -0.825 1.00 0.00 H new ATOM 0 HE22 GLN A 39 12.005 -11.108 -0.927 1.00 0.00 H new ATOM 592 N TRP A 40 6.943 -12.405 3.272 1.00 0.00 N ATOM 593 CA TRP A 40 6.112 -12.084 4.468 1.00 0.00 C ATOM 594 C TRP A 40 6.287 -10.612 4.853 1.00 0.00 C ATOM 595 O TRP A 40 5.337 -9.928 5.180 1.00 0.00 O ATOM 596 CB TRP A 40 6.640 -12.995 5.576 1.00 0.00 C ATOM 597 CG TRP A 40 6.075 -14.368 5.408 1.00 0.00 C ATOM 598 CD1 TRP A 40 6.776 -15.454 5.007 1.00 0.00 C ATOM 599 CD2 TRP A 40 4.708 -14.824 5.630 1.00 0.00 C ATOM 600 NE1 TRP A 40 5.928 -16.545 4.969 1.00 0.00 N ATOM 601 CE2 TRP A 40 4.642 -16.208 5.344 1.00 0.00 C ATOM 602 CE3 TRP A 40 3.531 -14.177 6.047 1.00 0.00 C ATOM 603 CZ2 TRP A 40 3.451 -16.926 5.469 1.00 0.00 C ATOM 604 CZ3 TRP A 40 2.330 -14.895 6.173 1.00 0.00 C ATOM 605 CH2 TRP A 40 2.291 -16.266 5.884 1.00 0.00 C ATOM 0 H TRP A 40 7.812 -11.877 3.193 1.00 0.00 H new ATOM 0 HA TRP A 40 5.049 -12.241 4.286 1.00 0.00 H new ATOM 0 HB2 TRP A 40 7.729 -13.032 5.542 1.00 0.00 H new ATOM 0 HB3 TRP A 40 6.365 -12.595 6.552 1.00 0.00 H new ATOM 0 HD1 TRP A 40 7.827 -15.466 4.757 1.00 0.00 H new ATOM 0 HE1 TRP A 40 6.217 -17.485 4.697 1.00 0.00 H new ATOM 0 HE3 TRP A 40 3.551 -13.121 6.272 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 3.426 -17.983 5.247 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 1.432 -14.388 6.494 1.00 0.00 H new ATOM 0 HH2 TRP A 40 1.365 -16.812 5.982 1.00 0.00 H new ATOM 616 N GLU A 41 7.495 -10.120 4.818 1.00 0.00 N ATOM 617 CA GLU A 41 7.729 -8.693 5.183 1.00 0.00 C ATOM 618 C GLU A 41 7.825 -7.833 3.920 1.00 0.00 C ATOM 619 O GLU A 41 7.938 -8.345 2.825 1.00 0.00 O ATOM 620 CB GLU A 41 9.061 -8.689 5.934 1.00 0.00 C ATOM 621 CG GLU A 41 8.833 -9.130 7.380 1.00 0.00 C ATOM 622 CD GLU A 41 9.261 -8.009 8.330 1.00 0.00 C ATOM 623 OE1 GLU A 41 10.452 -7.764 8.426 1.00 0.00 O ATOM 624 OE2 GLU A 41 8.391 -7.414 8.943 1.00 0.00 O ATOM 0 H GLU A 41 8.330 -10.643 4.553 1.00 0.00 H new ATOM 0 HA GLU A 41 6.919 -8.284 5.786 1.00 0.00 H new ATOM 0 HB2 GLU A 41 9.768 -9.359 5.445 1.00 0.00 H new ATOM 0 HB3 GLU A 41 9.500 -7.692 5.912 1.00 0.00 H new ATOM 0 HG2 GLU A 41 7.782 -9.372 7.536 1.00 0.00 H new ATOM 0 HG3 GLU A 41 9.403 -10.035 7.589 1.00 0.00 H new ATOM 631 N PRO A 42 7.774 -6.545 4.122 1.00 0.00 N ATOM 632 CA PRO A 42 7.855 -5.592 2.989 1.00 0.00 C ATOM 633 C PRO A 42 9.285 -5.533 2.442 1.00 0.00 C ATOM 634 O PRO A 42 10.189 -5.080 3.115 1.00 0.00 O ATOM 635 CB PRO A 42 7.460 -4.257 3.616 1.00 0.00 C ATOM 636 CG PRO A 42 7.782 -4.402 5.070 1.00 0.00 C ATOM 637 CD PRO A 42 7.637 -5.863 5.412 1.00 0.00 C ATOM 0 HA PRO A 42 7.218 -5.869 2.149 1.00 0.00 H new ATOM 0 HB2 PRO A 42 8.014 -3.432 3.169 1.00 0.00 H new ATOM 0 HB3 PRO A 42 6.401 -4.048 3.465 1.00 0.00 H new ATOM 0 HG2 PRO A 42 8.795 -4.057 5.277 1.00 0.00 H new ATOM 0 HG3 PRO A 42 7.109 -3.796 5.676 1.00 0.00 H new ATOM 0 HD2 PRO A 42 8.403 -6.186 6.117 1.00 0.00 H new ATOM 0 HD3 PRO A 42 6.671 -6.071 5.873 1.00 0.00 H new ATOM 645 N PRO A 43 9.440 -5.997 1.232 1.00 0.00 N ATOM 646 CA PRO A 43 10.774 -5.998 0.583 1.00 0.00 C ATOM 647 C PRO A 43 11.173 -4.573 0.185 1.00 0.00 C ATOM 648 O PRO A 43 11.757 -3.844 0.962 1.00 0.00 O ATOM 649 CB PRO A 43 10.571 -6.874 -0.650 1.00 0.00 C ATOM 650 CG PRO A 43 9.107 -6.789 -0.948 1.00 0.00 C ATOM 651 CD PRO A 43 8.401 -6.558 0.363 1.00 0.00 C ATOM 0 HA PRO A 43 11.569 -6.365 1.232 1.00 0.00 H new ATOM 0 HB2 PRO A 43 11.166 -6.517 -1.490 1.00 0.00 H new ATOM 0 HB3 PRO A 43 10.876 -7.903 -0.458 1.00 0.00 H new ATOM 0 HG2 PRO A 43 8.902 -5.976 -1.644 1.00 0.00 H new ATOM 0 HG3 PRO A 43 8.756 -7.707 -1.418 1.00 0.00 H new ATOM 0 HD2 PRO A 43 7.562 -5.871 0.249 1.00 0.00 H new ATOM 0 HD3 PRO A 43 8.000 -7.486 0.769 1.00 0.00 H new