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= -9.72! C(o=-13!,f=-11!) USER MOD Set 1.2: A 35 THR OG1 : rot -174:sc= -3.17! USER MOD Set 1.3: A 37 THR OG1 : rot 180:sc= -0.408 USER MOD Single : A 20 MET CE :methyl -142:sc= -0.617 (180deg=-3.07!) USER MOD Single : A 23 GLN : amide:sc= -0.308 K(o=-0.31,f=-3.1!) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= -0.0561 USER MOD Single : A 28 THR OG1 : rot 180:sc= -2.07! USER MOD Single : A 29 TYR OH : rot 165:sc= -0.293 USER MOD Single : A 30 TYR OH : rot 180:sc= -0.104 USER MOD Single : A 38 THR OG1 : rot 180:sc= 0.00789 USER MOD Single : A 39 GLN : amide:sc= 0 X(o=0,f=-0.28) USER MOD ----------------------------------------------------------------- ATOM 204 N LEU A 15 3.731 -0.820 -2.201 1.00 0.00 N ATOM 205 CA LEU A 15 4.880 -1.755 -2.377 1.00 0.00 C ATOM 206 C LEU A 15 5.692 -1.351 -3.610 1.00 0.00 C ATOM 207 O LEU A 15 5.286 -0.489 -4.364 1.00 0.00 O ATOM 208 CB LEU A 15 4.246 -3.133 -2.583 1.00 0.00 C ATOM 209 CG LEU A 15 4.133 -3.855 -1.239 1.00 0.00 C ATOM 210 CD1 LEU A 15 5.530 -4.215 -0.728 1.00 0.00 C ATOM 211 CD2 LEU A 15 3.442 -2.939 -0.227 1.00 0.00 C ATOM 0 HA LEU A 15 5.558 -1.745 -1.524 1.00 0.00 H new ATOM 0 HB2 LEU A 15 3.259 -3.026 -3.033 1.00 0.00 H new ATOM 0 HB3 LEU A 15 4.850 -3.722 -3.274 1.00 0.00 H new ATOM 0 HG LEU A 15 3.549 -4.767 -1.366 1.00 0.00 H new ATOM 0 HD11 LEU A 15 5.446 -4.729 0.229 1.00 0.00 H new ATOM 0 HD12 LEU A 15 6.024 -4.867 -1.448 1.00 0.00 H new ATOM 0 HD13 LEU A 15 6.117 -3.305 -0.601 1.00 0.00 H new ATOM 0 HD21 LEU A 15 3.360 -3.452 0.731 1.00 0.00 H new ATOM 0 HD22 LEU A 15 4.027 -2.028 -0.102 1.00 0.00 H new ATOM 0 HD23 LEU A 15 2.446 -2.684 -0.588 1.00 0.00 H new ATOM 223 N PRO A 16 6.814 -1.994 -3.779 1.00 0.00 N ATOM 224 CA PRO A 16 7.690 -1.700 -4.940 1.00 0.00 C ATOM 225 C PRO A 16 7.033 -2.188 -6.234 1.00 0.00 C ATOM 226 O PRO A 16 5.854 -2.479 -6.268 1.00 0.00 O ATOM 227 CB PRO A 16 8.964 -2.485 -4.635 1.00 0.00 C ATOM 228 CG PRO A 16 8.527 -3.583 -3.720 1.00 0.00 C ATOM 229 CD PRO A 16 7.371 -3.046 -2.921 1.00 0.00 C ATOM 0 HA PRO A 16 7.881 -0.636 -5.081 1.00 0.00 H new ATOM 0 HB2 PRO A 16 9.410 -2.884 -5.546 1.00 0.00 H new ATOM 0 HB3 PRO A 16 9.715 -1.852 -4.163 1.00 0.00 H new ATOM 0 HG2 PRO A 16 8.229 -4.464 -4.288 1.00 0.00 H new ATOM 0 HG3 PRO A 16 9.342 -3.888 -3.064 1.00 0.00 H new ATOM 0 HD2 PRO A 16 6.635 -3.822 -2.710 1.00 0.00 H new ATOM 0 HD3 PRO A 16 7.699 -2.648 -1.961 1.00 0.00 H new ATOM 237 N ALA A 17 7.780 -2.275 -7.299 1.00 0.00 N ATOM 238 CA ALA A 17 7.184 -2.738 -8.585 1.00 0.00 C ATOM 239 C ALA A 17 7.335 -4.254 -8.731 1.00 0.00 C ATOM 240 O ALA A 17 8.430 -4.776 -8.804 1.00 0.00 O ATOM 241 CB ALA A 17 7.975 -2.013 -9.674 1.00 0.00 C ATOM 0 H ALA A 17 8.773 -2.047 -7.336 1.00 0.00 H new ATOM 0 HA ALA A 17 6.117 -2.522 -8.642 1.00 0.00 H new ATOM 0 HB1 ALA A 17 7.595 -2.302 -10.654 1.00 0.00 H new ATOM 0 HB2 ALA A 17 7.867 -0.936 -9.546 1.00 0.00 H new ATOM 0 HB3 ALA A 17 9.028 -2.283 -9.600 1.00 0.00 H new ATOM 247 N GLY A 18 6.241 -4.962 -8.781 1.00 0.00 N ATOM 248 CA GLY A 18 6.314 -6.442 -8.927 1.00 0.00 C ATOM 249 C GLY A 18 5.981 -7.112 -7.595 1.00 0.00 C ATOM 250 O GLY A 18 6.020 -8.319 -7.472 1.00 0.00 O ATOM 0 H GLY A 18 5.298 -4.578 -8.727 1.00 0.00 H new ATOM 0 HA2 GLY A 18 5.617 -6.775 -9.696 1.00 0.00 H new ATOM 0 HA3 GLY A 18 7.312 -6.735 -9.252 1.00 0.00 H new ATOM 254 N TRP A 19 5.657 -6.344 -6.590 1.00 0.00 N ATOM 255 CA TRP A 19 5.325 -6.953 -5.272 1.00 0.00 C ATOM 256 C TRP A 19 3.900 -6.578 -4.852 1.00 0.00 C ATOM 257 O TRP A 19 3.470 -5.451 -5.007 1.00 0.00 O ATOM 258 CB TRP A 19 6.344 -6.369 -4.302 1.00 0.00 C ATOM 259 CG TRP A 19 7.617 -7.145 -4.389 1.00 0.00 C ATOM 260 CD1 TRP A 19 8.756 -6.707 -4.972 1.00 0.00 C ATOM 261 CD2 TRP A 19 7.900 -8.486 -3.894 1.00 0.00 C ATOM 262 NE1 TRP A 19 9.721 -7.692 -4.863 1.00 0.00 N ATOM 263 CE2 TRP A 19 9.242 -8.809 -4.207 1.00 0.00 C ATOM 264 CE3 TRP A 19 7.130 -9.444 -3.210 1.00 0.00 C ATOM 265 CZ2 TRP A 19 9.799 -10.038 -3.853 1.00 0.00 C ATOM 266 CZ3 TRP A 19 7.688 -10.682 -2.852 1.00 0.00 C ATOM 267 CH2 TRP A 19 9.020 -10.979 -3.174 1.00 0.00 C ATOM 0 H TRP A 19 5.608 -5.326 -6.625 1.00 0.00 H new ATOM 0 HA TRP A 19 5.365 -8.042 -5.299 1.00 0.00 H new ATOM 0 HB2 TRP A 19 6.528 -5.321 -4.539 1.00 0.00 H new ATOM 0 HB3 TRP A 19 5.954 -6.403 -3.285 1.00 0.00 H new ATOM 0 HD1 TRP A 19 8.890 -5.746 -5.445 1.00 0.00 H new ATOM 0 HE1 TRP A 19 10.671 -7.604 -5.223 1.00 0.00 H new ATOM 0 HE3 TRP A 19 6.103 -9.226 -2.958 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 10.826 -10.261 -4.102 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 7.088 -11.409 -2.326 1.00 0.00 H new ATOM 0 HH2 TRP A 19 9.443 -11.933 -2.898 1.00 0.00 H new ATOM 278 N MET A 20 3.165 -7.517 -4.321 1.00 0.00 N ATOM 279 CA MET A 20 1.768 -7.225 -3.887 1.00 0.00 C ATOM 280 C MET A 20 1.604 -7.514 -2.394 1.00 0.00 C ATOM 281 O MET A 20 2.437 -8.145 -1.777 1.00 0.00 O ATOM 282 CB MET A 20 0.891 -8.172 -4.705 1.00 0.00 C ATOM 283 CG MET A 20 1.231 -8.034 -6.189 1.00 0.00 C ATOM 284 SD MET A 20 0.380 -6.589 -6.869 1.00 0.00 S ATOM 285 CE MET A 20 -1.307 -7.115 -6.479 1.00 0.00 C ATOM 0 H MET A 20 3.473 -8.477 -4.168 1.00 0.00 H new ATOM 0 HA MET A 20 1.502 -6.179 -4.043 1.00 0.00 H new ATOM 0 HB2 MET A 20 1.048 -9.201 -4.380 1.00 0.00 H new ATOM 0 HB3 MET A 20 -0.162 -7.942 -4.540 1.00 0.00 H new ATOM 0 HG2 MET A 20 2.308 -7.930 -6.318 1.00 0.00 H new ATOM 0 HG3 MET A 20 0.931 -8.933 -6.727 1.00 0.00 H new ATOM 0 HE1 MET A 20 -1.975 -6.827 -7.291 1.00 0.00 H new ATOM 0 HE2 MET A 20 -1.331 -8.198 -6.355 1.00 0.00 H new ATOM 0 HE3 MET A 20 -1.633 -6.637 -5.555 1.00 0.00 H new ATOM 295 N ARG A 21 0.523 -7.070 -1.814 1.00 0.00 N ATOM 296 CA ARG A 21 0.289 -7.332 -0.366 1.00 0.00 C ATOM 297 C ARG A 21 -1.016 -8.112 -0.186 1.00 0.00 C ATOM 298 O ARG A 21 -2.092 -7.593 -0.404 1.00 0.00 O ATOM 299 CB ARG A 21 0.181 -5.952 0.283 1.00 0.00 C ATOM 300 CG ARG A 21 -0.014 -6.117 1.791 1.00 0.00 C ATOM 301 CD ARG A 21 0.267 -4.786 2.493 1.00 0.00 C ATOM 302 NE ARG A 21 0.625 -5.158 3.890 1.00 0.00 N ATOM 303 CZ ARG A 21 0.530 -4.273 4.845 1.00 0.00 C ATOM 304 NH1 ARG A 21 0.531 -3.001 4.557 1.00 0.00 N ATOM 305 NH2 ARG A 21 0.436 -4.662 6.087 1.00 0.00 N ATOM 0 H ARG A 21 -0.210 -6.536 -2.281 1.00 0.00 H new ATOM 0 HA ARG A 21 1.087 -7.925 0.082 1.00 0.00 H new ATOM 0 HB2 ARG A 21 1.082 -5.372 0.082 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -0.656 -5.400 -0.145 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -1.032 -6.444 2.003 1.00 0.00 H new ATOM 0 HG3 ARG A 21 0.654 -6.889 2.172 1.00 0.00 H new ATOM 0 HD2 ARG A 21 1.080 -4.247 2.007 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -0.607 -4.134 2.469 1.00 0.00 H new ATOM 0 HE ARG A 21 0.944 -6.104 4.100 1.00 0.00 H new ATOM 0 HH11 ARG A 21 0.606 -2.698 3.586 1.00 0.00 H new ATOM 0 HH12 ARG A 21 0.457 -2.309 5.303 1.00 0.00 H new ATOM 0 HH21 ARG A 21 0.437 -5.657 6.311 1.00 0.00 H new ATOM 0 HH22 ARG A 21 0.362 -3.971 6.834 1.00 0.00 H new ATOM 319 N VAL A 22 -0.932 -9.354 0.201 1.00 0.00 N ATOM 320 CA VAL A 22 -2.175 -10.156 0.383 1.00 0.00 C ATOM 321 C VAL A 22 -2.372 -10.517 1.856 1.00 0.00 C ATOM 322 O VAL A 22 -1.446 -10.507 2.642 1.00 0.00 O ATOM 323 CB VAL A 22 -1.959 -11.424 -0.442 1.00 0.00 C ATOM 324 CG1 VAL A 22 -3.302 -12.117 -0.672 1.00 0.00 C ATOM 325 CG2 VAL A 22 -1.335 -11.061 -1.792 1.00 0.00 C ATOM 0 H VAL A 22 -0.061 -9.847 0.398 1.00 0.00 H new ATOM 0 HA VAL A 22 -3.061 -9.604 0.068 1.00 0.00 H new ATOM 0 HB VAL A 22 -1.290 -12.095 0.096 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -3.149 -13.022 -1.260 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -3.745 -12.380 0.289 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -3.971 -11.444 -1.208 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -1.182 -11.967 -2.378 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -2.001 -10.388 -2.332 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -0.376 -10.569 -1.629 1.00 0.00 H new ATOM 335 N GLN A 23 -3.577 -10.842 2.229 1.00 0.00 N ATOM 336 CA GLN A 23 -3.852 -11.216 3.645 1.00 0.00 C ATOM 337 C GLN A 23 -4.425 -12.633 3.709 1.00 0.00 C ATOM 338 O GLN A 23 -5.619 -12.824 3.837 1.00 0.00 O ATOM 339 CB GLN A 23 -4.881 -10.194 4.132 1.00 0.00 C ATOM 340 CG GLN A 23 -4.264 -9.337 5.237 1.00 0.00 C ATOM 341 CD GLN A 23 -5.347 -8.933 6.239 1.00 0.00 C ATOM 342 OE1 GLN A 23 -6.412 -9.517 6.269 1.00 0.00 O ATOM 343 NE2 GLN A 23 -5.117 -7.952 7.068 1.00 0.00 N ATOM 0 H GLN A 23 -4.388 -10.865 1.611 1.00 0.00 H new ATOM 0 HA GLN A 23 -2.952 -11.208 4.260 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -5.202 -9.562 3.304 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -5.768 -10.705 4.506 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -3.475 -9.892 5.744 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -3.803 -8.448 4.807 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -4.223 -7.462 7.043 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -5.831 -7.675 7.741 1.00 0.00 H new ATOM 352 N ASP A 24 -3.588 -13.629 3.615 1.00 0.00 N ATOM 353 CA ASP A 24 -4.092 -15.032 3.664 1.00 0.00 C ATOM 354 C ASP A 24 -4.558 -15.380 5.079 1.00 0.00 C ATOM 355 O ASP A 24 -4.213 -14.716 6.037 1.00 0.00 O ATOM 356 CB ASP A 24 -2.899 -15.895 3.264 1.00 0.00 C ATOM 357 CG ASP A 24 -3.237 -16.678 1.993 1.00 0.00 C ATOM 358 OD1 ASP A 24 -4.326 -17.226 1.931 1.00 0.00 O ATOM 359 OD2 ASP A 24 -2.403 -16.715 1.104 1.00 0.00 O ATOM 0 H ASP A 24 -2.578 -13.533 3.507 1.00 0.00 H new ATOM 0 HA ASP A 24 -4.946 -15.187 3.004 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -2.024 -15.268 3.095 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -2.648 -16.583 4.071 1.00 0.00 H new ATOM 364 N THR A 25 -5.337 -16.416 5.220 1.00 0.00 N ATOM 365 CA THR A 25 -5.820 -16.802 6.576 1.00 0.00 C ATOM 366 C THR A 25 -4.633 -16.968 7.526 1.00 0.00 C ATOM 367 O THR A 25 -4.769 -16.874 8.729 1.00 0.00 O ATOM 368 CB THR A 25 -6.540 -18.136 6.377 1.00 0.00 C ATOM 369 OG1 THR A 25 -7.275 -18.454 7.551 1.00 0.00 O ATOM 370 CG2 THR A 25 -5.514 -19.236 6.101 1.00 0.00 C ATOM 0 H THR A 25 -5.660 -17.011 4.457 1.00 0.00 H new ATOM 0 HA THR A 25 -6.476 -16.049 7.013 1.00 0.00 H new ATOM 0 HB THR A 25 -7.222 -18.059 5.530 1.00 0.00 H new ATOM 0 HG1 THR A 25 -7.739 -19.308 7.425 1.00 0.00 H new ATOM 0 HG21 THR A 25 -6.029 -20.186 5.959 1.00 0.00 H new ATOM 0 HG22 THR A 25 -4.951 -18.991 5.201 1.00 0.00 H new ATOM 0 HG23 THR A 25 -4.830 -19.316 6.946 1.00 0.00 H new ATOM 378 N SER A 26 -3.467 -17.212 6.993 1.00 0.00 N ATOM 379 CA SER A 26 -2.270 -17.382 7.865 1.00 0.00 C ATOM 380 C SER A 26 -1.726 -16.014 8.283 1.00 0.00 C ATOM 381 O SER A 26 -1.224 -15.842 9.375 1.00 0.00 O ATOM 382 CB SER A 26 -1.251 -18.123 7.001 1.00 0.00 C ATOM 383 OG SER A 26 -0.333 -17.187 6.452 1.00 0.00 O ATOM 0 H SER A 26 -3.291 -17.301 5.992 1.00 0.00 H new ATOM 0 HA SER A 26 -2.499 -17.928 8.780 1.00 0.00 H new ATOM 0 HB2 SER A 26 -0.720 -18.863 7.599 1.00 0.00 H new ATOM 0 HB3 SER A 26 -1.759 -18.664 6.202 1.00 0.00 H new ATOM 0 HG SER A 26 0.324 -17.659 5.898 1.00 0.00 H new ATOM 389 N GLY A 27 -1.825 -15.040 7.421 1.00 0.00 N ATOM 390 CA GLY A 27 -1.315 -13.685 7.770 1.00 0.00 C ATOM 391 C GLY A 27 -1.160 -12.850 6.498 1.00 0.00 C ATOM 392 O GLY A 27 -1.581 -13.244 5.428 1.00 0.00 O ATOM 0 H GLY A 27 -2.236 -15.124 6.491 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -2.002 -13.193 8.458 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -0.356 -13.767 8.282 1.00 0.00 H new ATOM 396 N THR A 28 -0.558 -11.698 6.607 1.00 0.00 N ATOM 397 CA THR A 28 -0.371 -10.832 5.406 1.00 0.00 C ATOM 398 C THR A 28 1.028 -11.040 4.822 1.00 0.00 C ATOM 399 O THR A 28 2.021 -10.712 5.440 1.00 0.00 O ATOM 400 CB THR A 28 -0.528 -9.401 5.923 1.00 0.00 C ATOM 401 OG1 THR A 28 -1.722 -9.303 6.685 1.00 0.00 O ATOM 402 CG2 THR A 28 -0.592 -8.432 4.741 1.00 0.00 C ATOM 0 H THR A 28 -0.186 -11.317 7.477 1.00 0.00 H new ATOM 0 HA THR A 28 -1.085 -11.060 4.614 1.00 0.00 H new ATOM 0 HB THR A 28 0.326 -9.146 6.551 1.00 0.00 H new ATOM 0 HG1 THR A 28 -1.823 -8.387 7.018 1.00 0.00 H new ATOM 0 HG21 THR A 28 -0.704 -7.413 5.112 1.00 0.00 H new ATOM 0 HG22 THR A 28 0.326 -8.508 4.158 1.00 0.00 H new ATOM 0 HG23 THR A 28 -1.444 -8.684 4.110 1.00 0.00 H new ATOM 410 N TYR A 29 1.118 -11.579 3.637 1.00 0.00 N ATOM 411 CA TYR A 29 2.460 -11.799 3.029 1.00 0.00 C ATOM 412 C TYR A 29 2.634 -10.928 1.785 1.00 0.00 C ATOM 413 O TYR A 29 1.931 -9.956 1.590 1.00 0.00 O ATOM 414 CB TYR A 29 2.501 -13.283 2.657 1.00 0.00 C ATOM 415 CG TYR A 29 1.516 -13.566 1.547 1.00 0.00 C ATOM 416 CD1 TYR A 29 1.917 -13.442 0.211 1.00 0.00 C ATOM 417 CD2 TYR A 29 0.209 -13.960 1.853 1.00 0.00 C ATOM 418 CE1 TYR A 29 1.008 -13.713 -0.820 1.00 0.00 C ATOM 419 CE2 TYR A 29 -0.700 -14.231 0.823 1.00 0.00 C ATOM 420 CZ TYR A 29 -0.300 -14.107 -0.513 1.00 0.00 C ATOM 421 OH TYR A 29 -1.195 -14.375 -1.529 1.00 0.00 O ATOM 0 H TYR A 29 0.326 -11.875 3.067 1.00 0.00 H new ATOM 0 HA TYR A 29 3.264 -11.532 3.715 1.00 0.00 H new ATOM 0 HB2 TYR A 29 3.507 -13.559 2.341 1.00 0.00 H new ATOM 0 HB3 TYR A 29 2.263 -13.892 3.529 1.00 0.00 H new ATOM 0 HD1 TYR A 29 2.926 -13.138 -0.024 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -0.099 -14.055 2.884 1.00 0.00 H new ATOM 0 HE1 TYR A 29 1.316 -13.618 -1.851 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -1.709 -14.535 1.059 1.00 0.00 H new ATOM 0 HH TYR A 29 -1.966 -14.858 -1.166 1.00 0.00 H new ATOM 431 N TYR A 30 3.568 -11.270 0.943 1.00 0.00 N ATOM 432 CA TYR A 30 3.793 -10.466 -0.291 1.00 0.00 C ATOM 433 C TYR A 30 3.866 -11.384 -1.513 1.00 0.00 C ATOM 434 O TYR A 30 4.681 -12.283 -1.581 1.00 0.00 O ATOM 435 CB TYR A 30 5.131 -9.759 -0.067 1.00 0.00 C ATOM 436 CG TYR A 30 4.943 -8.621 0.908 1.00 0.00 C ATOM 437 CD1 TYR A 30 4.291 -7.452 0.497 1.00 0.00 C ATOM 438 CD2 TYR A 30 5.416 -8.734 2.220 1.00 0.00 C ATOM 439 CE1 TYR A 30 4.114 -6.396 1.398 1.00 0.00 C ATOM 440 CE2 TYR A 30 5.238 -7.677 3.121 1.00 0.00 C ATOM 441 CZ TYR A 30 4.588 -6.508 2.710 1.00 0.00 C ATOM 442 OH TYR A 30 4.412 -5.467 3.598 1.00 0.00 O ATOM 0 H TYR A 30 4.187 -12.073 1.056 1.00 0.00 H new ATOM 0 HA TYR A 30 2.986 -9.757 -0.475 1.00 0.00 H new ATOM 0 HB2 TYR A 30 5.867 -10.464 0.319 1.00 0.00 H new ATOM 0 HB3 TYR A 30 5.517 -9.381 -1.013 1.00 0.00 H new ATOM 0 HD1 TYR A 30 3.925 -7.365 -0.515 1.00 0.00 H new ATOM 0 HD2 TYR A 30 5.918 -9.636 2.538 1.00 0.00 H new ATOM 0 HE1 TYR A 30 3.611 -5.494 1.081 1.00 0.00 H new ATOM 0 HE2 TYR A 30 5.603 -7.764 4.134 1.00 0.00 H new ATOM 0 HH TYR A 30 4.799 -5.708 4.466 1.00 0.00 H new ATOM 452 N TRP A 31 3.016 -11.166 -2.479 1.00 0.00 N ATOM 453 CA TRP A 31 3.032 -12.027 -3.696 1.00 0.00 C ATOM 454 C TRP A 31 3.937 -11.411 -4.765 1.00 0.00 C ATOM 455 O TRP A 31 3.837 -10.245 -5.082 1.00 0.00 O ATOM 456 CB TRP A 31 1.580 -12.058 -4.171 1.00 0.00 C ATOM 457 CG TRP A 31 1.518 -12.575 -5.572 1.00 0.00 C ATOM 458 CD1 TRP A 31 2.318 -13.540 -6.081 1.00 0.00 C ATOM 459 CD2 TRP A 31 0.624 -12.175 -6.651 1.00 0.00 C ATOM 460 NE1 TRP A 31 1.973 -13.757 -7.402 1.00 0.00 N ATOM 461 CE2 TRP A 31 0.934 -12.941 -7.800 1.00 0.00 C ATOM 462 CE3 TRP A 31 -0.416 -11.231 -6.744 1.00 0.00 C ATOM 463 CZ2 TRP A 31 0.237 -12.777 -8.998 1.00 0.00 C ATOM 464 CZ3 TRP A 31 -1.118 -11.063 -7.949 1.00 0.00 C ATOM 465 CH2 TRP A 31 -0.792 -11.835 -9.074 1.00 0.00 C ATOM 0 H TRP A 31 2.311 -10.429 -2.478 1.00 0.00 H new ATOM 0 HA TRP A 31 3.417 -13.027 -3.495 1.00 0.00 H new ATOM 0 HB2 TRP A 31 0.986 -12.692 -3.513 1.00 0.00 H new ATOM 0 HB3 TRP A 31 1.150 -11.057 -4.123 1.00 0.00 H new ATOM 0 HD1 TRP A 31 3.099 -14.057 -5.543 1.00 0.00 H new ATOM 0 HE1 TRP A 31 2.431 -14.437 -8.009 1.00 0.00 H new ATOM 0 HE3 TRP A 31 -0.676 -10.632 -5.884 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 0.491 -13.375 -9.861 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -1.914 -10.335 -8.010 1.00 0.00 H new ATOM 0 HH2 TRP A 31 -1.336 -11.701 -9.998 1.00 0.00 H new ATOM 476 N HIS A 32 4.820 -12.186 -5.326 1.00 0.00 N ATOM 477 CA HIS A 32 5.727 -11.639 -6.372 1.00 0.00 C ATOM 478 C HIS A 32 5.083 -11.795 -7.755 1.00 0.00 C ATOM 479 O HIS A 32 5.002 -12.876 -8.301 1.00 0.00 O ATOM 480 CB HIS A 32 7.005 -12.472 -6.254 1.00 0.00 C ATOM 481 CG HIS A 32 8.171 -11.709 -6.823 1.00 0.00 C ATOM 482 ND1 HIS A 32 8.206 -10.322 -6.861 1.00 0.00 N ATOM 483 CD2 HIS A 32 9.357 -12.127 -7.371 1.00 0.00 C ATOM 484 CE1 HIS A 32 9.378 -9.961 -7.414 1.00 0.00 C ATOM 485 NE2 HIS A 32 10.119 -11.023 -7.743 1.00 0.00 N ATOM 0 H HIS A 32 4.953 -13.173 -5.106 1.00 0.00 H new ATOM 0 HA HIS A 32 5.930 -10.576 -6.244 1.00 0.00 H new ATOM 0 HB2 HIS A 32 7.195 -12.716 -5.209 1.00 0.00 H new ATOM 0 HB3 HIS A 32 6.884 -13.416 -6.785 1.00 0.00 H new ATOM 0 HD2 HIS A 32 9.655 -13.158 -7.495 1.00 0.00 H new ATOM 0 HE1 HIS A 32 9.683 -8.937 -7.573 1.00 0.00 H new ATOM 0 HE2 HIS A 32 11.044 -11.024 -8.174 1.00 0.00 H new ATOM 493 N ILE A 33 4.609 -10.714 -8.311 1.00 0.00 N ATOM 494 CA ILE A 33 3.945 -10.765 -9.646 1.00 0.00 C ATOM 495 C ILE A 33 4.872 -11.306 -10.747 1.00 0.00 C ATOM 496 O ILE A 33 4.430 -12.052 -11.599 1.00 0.00 O ATOM 497 CB ILE A 33 3.576 -9.312 -9.943 1.00 0.00 C ATOM 498 CG1 ILE A 33 2.582 -8.813 -8.892 1.00 0.00 C ATOM 499 CG2 ILE A 33 2.940 -9.221 -11.332 1.00 0.00 C ATOM 500 CD1 ILE A 33 2.100 -7.410 -9.270 1.00 0.00 C ATOM 0 H ILE A 33 4.654 -9.785 -7.892 1.00 0.00 H new ATOM 0 HA ILE A 33 3.088 -11.438 -9.629 1.00 0.00 H new ATOM 0 HB ILE A 33 4.474 -8.696 -9.914 1.00 0.00 H new ATOM 0 HG12 ILE A 33 1.734 -9.495 -8.826 1.00 0.00 H new ATOM 0 HG13 ILE A 33 3.054 -8.795 -7.910 1.00 0.00 H new ATOM 0 HG21 ILE A 33 2.677 -8.185 -11.544 1.00 0.00 H new ATOM 0 HG22 ILE A 33 3.648 -9.576 -12.080 1.00 0.00 H new ATOM 0 HG23 ILE A 33 2.041 -9.837 -11.362 1.00 0.00 H new ATOM 0 HD11 ILE A 33 1.392 -7.055 -8.521 1.00 0.00 H new ATOM 0 HD12 ILE A 33 2.952 -6.732 -9.314 1.00 0.00 H new ATOM 0 HD13 ILE A 33 1.612 -7.443 -10.244 1.00 0.00 H new ATOM 512 N PRO A 34 6.116 -10.895 -10.729 1.00 0.00 N ATOM 513 CA PRO A 34 7.065 -11.337 -11.783 1.00 0.00 C ATOM 514 C PRO A 34 7.455 -12.811 -11.621 1.00 0.00 C ATOM 515 O PRO A 34 7.171 -13.629 -12.473 1.00 0.00 O ATOM 516 CB PRO A 34 8.272 -10.425 -11.586 1.00 0.00 C ATOM 517 CG PRO A 34 8.207 -9.995 -10.158 1.00 0.00 C ATOM 518 CD PRO A 34 6.755 -10.002 -9.752 1.00 0.00 C ATOM 0 HA PRO A 34 6.635 -11.267 -12.782 1.00 0.00 H new ATOM 0 HB2 PRO A 34 9.203 -10.952 -11.797 1.00 0.00 H new ATOM 0 HB3 PRO A 34 8.232 -9.568 -12.258 1.00 0.00 H new ATOM 0 HG2 PRO A 34 8.785 -10.670 -9.527 1.00 0.00 H new ATOM 0 HG3 PRO A 34 8.635 -9.000 -10.037 1.00 0.00 H new ATOM 0 HD2 PRO A 34 6.627 -10.368 -8.733 1.00 0.00 H new ATOM 0 HD3 PRO A 34 6.326 -9.001 -9.787 1.00 0.00 H new ATOM 526 N THR A 35 8.115 -13.158 -10.552 1.00 0.00 N ATOM 527 CA THR A 35 8.530 -14.582 -10.370 1.00 0.00 C ATOM 528 C THR A 35 7.416 -15.398 -9.710 1.00 0.00 C ATOM 529 O THR A 35 7.236 -16.564 -10.003 1.00 0.00 O ATOM 530 CB THR A 35 9.759 -14.525 -9.471 1.00 0.00 C ATOM 531 OG1 THR A 35 10.303 -13.212 -9.494 1.00 0.00 O ATOM 532 CG2 THR A 35 10.806 -15.522 -9.971 1.00 0.00 C ATOM 0 H THR A 35 8.385 -12.524 -9.800 1.00 0.00 H new ATOM 0 HA THR A 35 8.741 -15.067 -11.323 1.00 0.00 H new ATOM 0 HB THR A 35 9.474 -14.782 -8.451 1.00 0.00 H new ATOM 0 HG1 THR A 35 11.145 -13.198 -8.993 1.00 0.00 H new ATOM 0 HG21 THR A 35 11.685 -15.480 -9.327 1.00 0.00 H new ATOM 0 HG22 THR A 35 10.389 -16.529 -9.951 1.00 0.00 H new ATOM 0 HG23 THR A 35 11.092 -15.268 -10.992 1.00 0.00 H new ATOM 540 N GLY A 36 6.668 -14.805 -8.823 1.00 0.00 N ATOM 541 CA GLY A 36 5.571 -15.562 -8.153 1.00 0.00 C ATOM 542 C GLY A 36 6.022 -15.993 -6.756 1.00 0.00 C ATOM 543 O GLY A 36 5.286 -16.625 -6.025 1.00 0.00 O ATOM 0 H GLY A 36 6.767 -13.832 -8.533 1.00 0.00 H new ATOM 0 HA2 GLY A 36 4.678 -14.941 -8.082 1.00 0.00 H new ATOM 0 HA3 GLY A 36 5.305 -16.437 -8.746 1.00 0.00 H new ATOM 547 N THR A 37 7.224 -15.655 -6.377 1.00 0.00 N ATOM 548 CA THR A 37 7.713 -16.048 -5.024 1.00 0.00 C ATOM 549 C THR A 37 6.882 -15.348 -3.947 1.00 0.00 C ATOM 550 O THR A 37 6.346 -14.283 -4.160 1.00 0.00 O ATOM 551 CB THR A 37 9.165 -15.571 -4.965 1.00 0.00 C ATOM 552 OG1 THR A 37 9.718 -15.562 -6.274 1.00 0.00 O ATOM 553 CG2 THR A 37 9.975 -16.512 -4.074 1.00 0.00 C ATOM 0 H THR A 37 7.887 -15.126 -6.943 1.00 0.00 H new ATOM 0 HA THR A 37 7.632 -17.121 -4.853 1.00 0.00 H new ATOM 0 HB THR A 37 9.198 -14.563 -4.553 1.00 0.00 H new ATOM 0 HG1 THR A 37 10.648 -15.254 -6.234 1.00 0.00 H new ATOM 0 HG21 THR A 37 11.010 -16.172 -4.032 1.00 0.00 H new ATOM 0 HG22 THR A 37 9.553 -16.515 -3.069 1.00 0.00 H new ATOM 0 HG23 THR A 37 9.941 -17.521 -4.485 1.00 0.00 H new ATOM 561 N THR A 38 6.774 -15.935 -2.791 1.00 0.00 N ATOM 562 CA THR A 38 5.980 -15.295 -1.705 1.00 0.00 C ATOM 563 C THR A 38 6.877 -15.023 -0.495 1.00 0.00 C ATOM 564 O THR A 38 7.862 -15.699 -0.278 1.00 0.00 O ATOM 565 CB THR A 38 4.889 -16.307 -1.355 1.00 0.00 C ATOM 566 OG1 THR A 38 5.233 -17.579 -1.888 1.00 0.00 O ATOM 567 CG2 THR A 38 3.557 -15.845 -1.948 1.00 0.00 C ATOM 0 H THR A 38 7.200 -16.830 -2.549 1.00 0.00 H new ATOM 0 HA THR A 38 5.556 -14.338 -2.009 1.00 0.00 H new ATOM 0 HB THR A 38 4.796 -16.383 -0.272 1.00 0.00 H new ATOM 0 HG1 THR A 38 4.534 -18.228 -1.662 1.00 0.00 H new ATOM 0 HG21 THR A 38 2.778 -16.566 -1.699 1.00 0.00 H new ATOM 0 HG22 THR A 38 3.294 -14.870 -1.537 1.00 0.00 H new ATOM 0 HG23 THR A 38 3.648 -15.769 -3.032 1.00 0.00 H new ATOM 575 N GLN A 39 6.548 -14.036 0.293 1.00 0.00 N ATOM 576 CA GLN A 39 7.392 -13.724 1.481 1.00 0.00 C ATOM 577 C GLN A 39 6.514 -13.320 2.669 1.00 0.00 C ATOM 578 O GLN A 39 5.472 -13.895 2.906 1.00 0.00 O ATOM 579 CB GLN A 39 8.271 -12.554 1.040 1.00 0.00 C ATOM 580 CG GLN A 39 9.025 -12.935 -0.238 1.00 0.00 C ATOM 581 CD GLN A 39 10.400 -12.265 -0.238 1.00 0.00 C ATOM 582 OE1 GLN A 39 10.540 -11.141 0.202 1.00 0.00 O ATOM 583 NE2 GLN A 39 11.426 -12.912 -0.717 1.00 0.00 N ATOM 0 H GLN A 39 5.734 -13.434 0.166 1.00 0.00 H new ATOM 0 HA GLN A 39 7.982 -14.581 1.805 1.00 0.00 H new ATOM 0 HB2 GLN A 39 7.657 -11.671 0.863 1.00 0.00 H new ATOM 0 HB3 GLN A 39 8.978 -12.298 1.829 1.00 0.00 H new ATOM 0 HG2 GLN A 39 9.136 -14.018 -0.298 1.00 0.00 H new ATOM 0 HG3 GLN A 39 8.457 -12.624 -1.115 1.00 0.00 H new ATOM 0 HE21 GLN A 39 11.307 -13.855 -1.086 1.00 0.00 H new ATOM 0 HE22 GLN A 39 12.347 -12.475 -0.723 1.00 0.00 H new ATOM 592 N TRP A 40 6.931 -12.337 3.420 1.00 0.00 N ATOM 593 CA TRP A 40 6.122 -11.899 4.594 1.00 0.00 C ATOM 594 C TRP A 40 6.373 -10.419 4.875 1.00 0.00 C ATOM 595 O TRP A 40 5.455 -9.642 5.048 1.00 0.00 O ATOM 596 CB TRP A 40 6.630 -12.749 5.755 1.00 0.00 C ATOM 597 CG TRP A 40 5.698 -12.617 6.916 1.00 0.00 C ATOM 598 CD1 TRP A 40 5.847 -11.736 7.931 1.00 0.00 C ATOM 599 CD2 TRP A 40 4.480 -13.367 7.201 1.00 0.00 C ATOM 600 NE1 TRP A 40 4.801 -11.896 8.822 1.00 0.00 N ATOM 601 CE2 TRP A 40 3.933 -12.891 8.416 1.00 0.00 C ATOM 602 CE3 TRP A 40 3.805 -14.405 6.532 1.00 0.00 C ATOM 603 CZ2 TRP A 40 2.758 -13.424 8.949 1.00 0.00 C ATOM 604 CZ3 TRP A 40 2.622 -14.943 7.067 1.00 0.00 C ATOM 605 CH2 TRP A 40 2.101 -14.453 8.272 1.00 0.00 C ATOM 0 H TRP A 40 7.797 -11.818 3.272 1.00 0.00 H new ATOM 0 HA TRP A 40 5.051 -12.021 4.432 1.00 0.00 H new ATOM 0 HB2 TRP A 40 6.703 -13.793 5.450 1.00 0.00 H new ATOM 0 HB3 TRP A 40 7.632 -12.430 6.042 1.00 0.00 H new ATOM 0 HD1 TRP A 40 6.652 -11.023 8.030 1.00 0.00 H new ATOM 0 HE1 TRP A 40 4.685 -11.347 9.674 1.00 0.00 H new ATOM 0 HE3 TRP A 40 4.198 -14.790 5.603 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 2.360 -13.043 9.878 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 2.111 -15.739 6.546 1.00 0.00 H new ATOM 0 HH2 TRP A 40 1.191 -14.871 8.677 1.00 0.00 H new ATOM 616 N GLU A 41 7.614 -10.029 4.924 1.00 0.00 N ATOM 617 CA GLU A 41 7.944 -8.600 5.197 1.00 0.00 C ATOM 618 C GLU A 41 7.935 -7.798 3.892 1.00 0.00 C ATOM 619 O GLU A 41 7.980 -8.360 2.817 1.00 0.00 O ATOM 620 CB GLU A 41 9.349 -8.626 5.799 1.00 0.00 C ATOM 621 CG GLU A 41 9.404 -9.659 6.926 1.00 0.00 C ATOM 622 CD GLU A 41 10.716 -9.505 7.697 1.00 0.00 C ATOM 623 OE1 GLU A 41 11.594 -8.818 7.201 1.00 0.00 O ATOM 624 OE2 GLU A 41 10.819 -10.074 8.771 1.00 0.00 O ATOM 0 H GLU A 41 8.419 -10.640 4.786 1.00 0.00 H new ATOM 0 HA GLU A 41 7.223 -8.130 5.865 1.00 0.00 H new ATOM 0 HB2 GLU A 41 10.081 -8.872 5.030 1.00 0.00 H new ATOM 0 HB3 GLU A 41 9.610 -7.640 6.183 1.00 0.00 H new ATOM 0 HG2 GLU A 41 8.557 -9.524 7.599 1.00 0.00 H new ATOM 0 HG3 GLU A 41 9.328 -10.666 6.515 1.00 0.00 H new ATOM 631 N PRO A 42 7.878 -6.501 4.036 1.00 0.00 N ATOM 632 CA PRO A 42 7.864 -5.605 2.855 1.00 0.00 C ATOM 633 C PRO A 42 9.250 -5.555 2.204 1.00 0.00 C ATOM 634 O PRO A 42 10.233 -5.278 2.862 1.00 0.00 O ATOM 635 CB PRO A 42 7.490 -4.245 3.443 1.00 0.00 C ATOM 636 CG PRO A 42 7.917 -4.313 4.874 1.00 0.00 C ATOM 637 CD PRO A 42 7.821 -5.756 5.299 1.00 0.00 C ATOM 0 HA PRO A 42 7.175 -5.933 2.076 1.00 0.00 H new ATOM 0 HB2 PRO A 42 7.996 -3.435 2.918 1.00 0.00 H new ATOM 0 HB3 PRO A 42 6.419 -4.059 3.359 1.00 0.00 H new ATOM 0 HG2 PRO A 42 8.936 -3.945 4.989 1.00 0.00 H new ATOM 0 HG3 PRO A 42 7.279 -3.685 5.496 1.00 0.00 H new ATOM 0 HD2 PRO A 42 8.640 -6.032 5.963 1.00 0.00 H new ATOM 0 HD3 PRO A 42 6.894 -5.953 5.837 1.00 0.00 H new ATOM 645 N PRO A 43 9.280 -5.827 0.927 1.00 0.00 N ATOM 646 CA PRO A 43 10.558 -5.813 0.178 1.00 0.00 C ATOM 647 C PRO A 43 11.025 -4.373 -0.050 1.00 0.00 C ATOM 648 O PRO A 43 10.740 -3.772 -1.067 1.00 0.00 O ATOM 649 CB PRO A 43 10.207 -6.486 -1.145 1.00 0.00 C ATOM 650 CG PRO A 43 8.735 -6.274 -1.311 1.00 0.00 C ATOM 651 CD PRO A 43 8.140 -6.170 0.071 1.00 0.00 C ATOM 0 HA PRO A 43 11.369 -6.317 0.704 1.00 0.00 H new ATOM 0 HB2 PRO A 43 10.765 -6.046 -1.972 1.00 0.00 H new ATOM 0 HB3 PRO A 43 10.453 -7.548 -1.125 1.00 0.00 H new ATOM 0 HG2 PRO A 43 8.539 -5.367 -1.883 1.00 0.00 H new ATOM 0 HG3 PRO A 43 8.287 -7.101 -1.861 1.00 0.00 H new ATOM 0 HD2 PRO A 43 7.365 -5.405 0.115 1.00 0.00 H new ATOM 0 HD3 PRO A 43 7.679 -7.109 0.378 1.00 0.00 H new