USER MOD reduce.3.24.130724 H: found=0, std=0, add=140, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 141 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 Single : A 18 THR OG1 : rot -35:sc= 0.28 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 29 GLN : amide:sc= -0.457 X(o=-0.46,f=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 227 N THR A 18 -11.338 5.198 -2.540 1.00 0.00 N ATOM 228 CA THR A 18 -11.556 5.331 -1.104 1.00 0.00 C ATOM 229 C THR A 18 -12.095 4.032 -0.514 1.00 0.00 C ATOM 230 O THR A 18 -12.258 3.038 -1.221 1.00 0.00 O ATOM 231 CB THR A 18 -12.528 6.477 -0.816 1.00 0.00 C ATOM 232 OG1 THR A 18 -13.623 6.442 -1.714 1.00 0.00 O ATOM 233 CG2 THR A 18 -11.889 7.845 -0.924 1.00 0.00 C ATOM 0 HA THR A 18 -10.597 5.553 -0.636 1.00 0.00 H new ATOM 0 HB THR A 18 -12.855 6.327 0.213 1.00 0.00 H new ATOM 0 HG1 THR A 18 -13.317 6.128 -2.591 1.00 0.00 H new ATOM 0 HG21 THR A 18 -12.633 8.612 -0.708 1.00 0.00 H new ATOM 0 HG22 THR A 18 -11.070 7.922 -0.209 1.00 0.00 H new ATOM 0 HG23 THR A 18 -11.503 7.988 -1.933 1.00 0.00 H new ATOM 241 N GLU A 19 -12.369 4.047 0.787 1.00 0.00 N ATOM 242 CA GLU A 19 -12.889 2.870 1.473 1.00 0.00 C ATOM 243 C GLU A 19 -14.198 2.404 0.841 1.00 0.00 C ATOM 244 O GLU A 19 -14.488 1.208 0.798 1.00 0.00 O ATOM 245 CB GLU A 19 -13.105 3.173 2.957 1.00 0.00 C ATOM 246 CG GLU A 19 -12.754 2.013 3.873 1.00 0.00 C ATOM 247 CD GLU A 19 -13.059 2.306 5.329 1.00 0.00 C ATOM 248 OE1 GLU A 19 -14.206 2.701 5.626 1.00 0.00 O ATOM 249 OE2 GLU A 19 -12.152 2.142 6.171 1.00 0.00 O ATOM 0 H GLU A 19 -12.239 4.862 1.387 1.00 0.00 H new ATOM 0 HA GLU A 19 -12.155 2.070 1.375 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -12.503 4.038 3.234 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -14.148 3.447 3.115 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -13.308 1.128 3.561 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -11.695 1.779 3.768 1.00 0.00 H new ATOM 256 N GLU A 20 -14.986 3.357 0.353 1.00 0.00 N ATOM 257 CA GLU A 20 -16.263 3.045 -0.277 1.00 0.00 C ATOM 258 C GLU A 20 -16.054 2.484 -1.681 1.00 0.00 C ATOM 259 O GLU A 20 -16.587 1.430 -2.025 1.00 0.00 O ATOM 260 CB GLU A 20 -17.145 4.293 -0.341 1.00 0.00 C ATOM 261 CG GLU A 20 -18.082 4.436 0.848 1.00 0.00 C ATOM 262 CD GLU A 20 -18.768 5.788 0.890 1.00 0.00 C ATOM 263 OE1 GLU A 20 -18.066 6.814 0.775 1.00 0.00 O ATOM 264 OE2 GLU A 20 -20.008 5.819 1.036 1.00 0.00 O ATOM 0 H GLU A 20 -14.762 4.352 0.382 1.00 0.00 H new ATOM 0 HA GLU A 20 -16.762 2.288 0.328 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -16.508 5.176 -0.400 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -17.735 4.264 -1.257 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -18.837 3.651 0.808 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -17.519 4.290 1.770 1.00 0.00 H new ATOM 271 N GLU A 21 -15.274 3.197 -2.486 1.00 0.00 N ATOM 272 CA GLU A 21 -14.993 2.770 -3.852 1.00 0.00 C ATOM 273 C GLU A 21 -14.299 1.412 -3.866 1.00 0.00 C ATOM 274 O GLU A 21 -14.462 0.630 -4.803 1.00 0.00 O ATOM 275 CB GLU A 21 -14.125 3.810 -4.564 1.00 0.00 C ATOM 276 CG GLU A 21 -14.908 4.721 -5.495 1.00 0.00 C ATOM 277 CD GLU A 21 -14.014 5.663 -6.277 1.00 0.00 C ATOM 278 OE1 GLU A 21 -13.504 5.254 -7.340 1.00 0.00 O ATOM 279 OE2 GLU A 21 -13.823 6.813 -5.824 1.00 0.00 O ATOM 0 H GLU A 21 -14.825 4.073 -2.217 1.00 0.00 H new ATOM 0 HA GLU A 21 -15.942 2.676 -4.380 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -13.616 4.419 -3.817 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -13.353 3.296 -5.137 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -15.486 4.113 -6.191 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -15.622 5.303 -4.912 1.00 0.00 H new ATOM 286 N TRP A 22 -13.527 1.137 -2.819 1.00 0.00 N ATOM 287 CA TRP A 22 -12.809 -0.128 -2.709 1.00 0.00 C ATOM 288 C TRP A 22 -13.770 -1.311 -2.778 1.00 0.00 C ATOM 289 O TRP A 22 -13.396 -2.403 -3.206 1.00 0.00 O ATOM 290 CB TRP A 22 -12.015 -0.175 -1.403 1.00 0.00 C ATOM 291 CG TRP A 22 -11.092 -1.351 -1.309 1.00 0.00 C ATOM 292 CD1 TRP A 22 -11.240 -2.450 -0.513 1.00 0.00 C ATOM 293 CD2 TRP A 22 -9.875 -1.545 -2.040 1.00 0.00 C ATOM 294 NE1 TRP A 22 -10.191 -3.316 -0.704 1.00 0.00 N ATOM 295 CE2 TRP A 22 -9.339 -2.783 -1.637 1.00 0.00 C ATOM 296 CE3 TRP A 22 -9.186 -0.793 -2.996 1.00 0.00 C ATOM 297 CZ2 TRP A 22 -8.148 -3.284 -2.156 1.00 0.00 C ATOM 298 CZ3 TRP A 22 -8.004 -1.291 -3.511 1.00 0.00 C ATOM 299 CH2 TRP A 22 -7.496 -2.527 -3.091 1.00 0.00 C ATOM 0 H TRP A 22 -13.383 1.773 -2.035 1.00 0.00 H new ATOM 0 HA TRP A 22 -12.118 -0.198 -3.549 1.00 0.00 H new ATOM 0 HB2 TRP A 22 -11.434 0.742 -1.307 1.00 0.00 H new ATOM 0 HB3 TRP A 22 -12.711 -0.201 -0.564 1.00 0.00 H new ATOM 0 HD1 TRP A 22 -12.062 -2.615 0.168 1.00 0.00 H new ATOM 0 HE1 TRP A 22 -10.066 -4.210 -0.229 1.00 0.00 H new ATOM 0 HE3 TRP A 22 -9.571 0.161 -3.326 1.00 0.00 H new ATOM 0 HZ2 TRP A 22 -7.753 -4.236 -1.832 1.00 0.00 H new ATOM 0 HZ3 TRP A 22 -7.463 -0.718 -4.249 1.00 0.00 H new ATOM 0 HH2 TRP A 22 -6.571 -2.890 -3.514 1.00 0.00 H new ATOM 310 N ASP A 23 -15.009 -1.087 -2.351 1.00 0.00 N ATOM 311 CA ASP A 23 -16.023 -2.136 -2.363 1.00 0.00 C ATOM 312 C ASP A 23 -16.629 -2.292 -3.756 1.00 0.00 C ATOM 313 O ASP A 23 -17.071 -3.378 -4.132 1.00 0.00 O ATOM 314 CB ASP A 23 -17.122 -1.823 -1.346 1.00 0.00 C ATOM 315 CG ASP A 23 -17.548 -3.048 -0.561 1.00 0.00 C ATOM 316 OD1 ASP A 23 -17.299 -4.175 -1.038 1.00 0.00 O ATOM 317 OD2 ASP A 23 -18.131 -2.881 0.530 1.00 0.00 O ATOM 0 H ASP A 23 -15.335 -0.189 -1.993 1.00 0.00 H new ATOM 0 HA ASP A 23 -15.542 -3.075 -2.090 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -16.767 -1.058 -0.656 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -17.986 -1.409 -1.865 1.00 0.00 H new ATOM 322 N LEU A 24 -16.648 -1.201 -4.515 1.00 0.00 N ATOM 323 CA LEU A 24 -17.203 -1.219 -5.864 1.00 0.00 C ATOM 324 C LEU A 24 -16.107 -1.427 -6.908 1.00 0.00 C ATOM 325 O LEU A 24 -16.293 -1.115 -8.084 1.00 0.00 O ATOM 326 CB LEU A 24 -17.952 0.084 -6.149 1.00 0.00 C ATOM 327 CG LEU A 24 -18.773 0.629 -4.978 1.00 0.00 C ATOM 328 CD1 LEU A 24 -18.914 2.140 -5.083 1.00 0.00 C ATOM 329 CD2 LEU A 24 -20.140 -0.036 -4.933 1.00 0.00 C ATOM 0 H LEU A 24 -16.286 -0.294 -4.219 1.00 0.00 H new ATOM 0 HA LEU A 24 -17.901 -2.054 -5.927 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -17.229 0.842 -6.450 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -18.618 -0.076 -6.997 1.00 0.00 H new ATOM 0 HG LEU A 24 -18.248 0.399 -4.051 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -19.501 2.510 -4.242 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -17.926 2.600 -5.066 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -19.417 2.395 -6.016 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -20.711 0.363 -4.095 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -20.673 0.164 -5.863 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -20.017 -1.112 -4.809 1.00 0.00 H new ATOM 341 N LEU A 25 -14.967 -1.956 -6.473 1.00 0.00 N ATOM 342 CA LEU A 25 -13.848 -2.202 -7.375 1.00 0.00 C ATOM 343 C LEU A 25 -13.916 -3.612 -7.951 1.00 0.00 C ATOM 344 O LEU A 25 -14.785 -4.403 -7.582 1.00 0.00 O ATOM 345 CB LEU A 25 -12.519 -2.002 -6.643 1.00 0.00 C ATOM 346 CG LEU A 25 -12.020 -0.557 -6.590 1.00 0.00 C ATOM 347 CD1 LEU A 25 -10.822 -0.441 -5.660 1.00 0.00 C ATOM 348 CD2 LEU A 25 -11.664 -0.065 -7.985 1.00 0.00 C ATOM 0 H LEU A 25 -14.795 -2.222 -5.503 1.00 0.00 H new ATOM 0 HA LEU A 25 -13.912 -1.488 -8.196 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -12.624 -2.372 -5.623 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -11.759 -2.615 -7.127 1.00 0.00 H new ATOM 0 HG LEU A 25 -12.821 0.071 -6.198 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -10.480 0.594 -5.634 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -11.109 -0.753 -4.656 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -10.017 -1.080 -6.022 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -11.311 0.965 -7.929 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -10.879 -0.695 -8.404 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -12.546 -0.112 -8.623 1.00 0.00 H new ATOM 360 N ASP A 26 -12.994 -3.922 -8.857 1.00 0.00 N ATOM 361 CA ASP A 26 -12.949 -5.238 -9.483 1.00 0.00 C ATOM 362 C ASP A 26 -11.791 -6.063 -8.933 1.00 0.00 C ATOM 363 O ASP A 26 -10.941 -5.551 -8.205 1.00 0.00 O ATOM 364 CB ASP A 26 -12.816 -5.100 -11.001 1.00 0.00 C ATOM 365 CG ASP A 26 -14.163 -5.056 -11.697 1.00 0.00 C ATOM 366 OD1 ASP A 26 -14.875 -6.081 -11.678 1.00 0.00 O ATOM 367 OD2 ASP A 26 -14.505 -3.995 -12.261 1.00 0.00 O ATOM 0 H ASP A 26 -12.268 -3.279 -9.174 1.00 0.00 H new ATOM 0 HA ASP A 26 -13.881 -5.754 -9.252 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -12.260 -4.192 -11.233 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -12.236 -5.937 -11.390 1.00 0.00 H new ATOM 372 N SER A 27 -11.764 -7.345 -9.285 1.00 0.00 N ATOM 373 CA SER A 27 -10.711 -8.242 -8.826 1.00 0.00 C ATOM 374 C SER A 27 -9.343 -7.765 -9.304 1.00 0.00 C ATOM 375 O SER A 27 -8.335 -7.953 -8.622 1.00 0.00 O ATOM 376 CB SER A 27 -10.971 -9.665 -9.324 1.00 0.00 C ATOM 377 OG SER A 27 -11.690 -10.419 -8.363 1.00 0.00 O ATOM 0 H SER A 27 -12.460 -7.785 -9.887 1.00 0.00 H new ATOM 0 HA SER A 27 -10.716 -8.240 -7.736 1.00 0.00 H new ATOM 0 HB2 SER A 27 -11.533 -9.630 -10.257 1.00 0.00 H new ATOM 0 HB3 SER A 27 -10.023 -10.157 -9.541 1.00 0.00 H new ATOM 0 HG SER A 27 -11.845 -11.324 -8.706 1.00 0.00 H new ATOM 383 N SER A 28 -9.315 -7.148 -10.481 1.00 0.00 N ATOM 384 CA SER A 28 -8.070 -6.645 -11.050 1.00 0.00 C ATOM 385 C SER A 28 -7.616 -5.377 -10.332 1.00 0.00 C ATOM 386 O SER A 28 -6.421 -5.157 -10.136 1.00 0.00 O ATOM 387 CB SER A 28 -8.245 -6.364 -12.544 1.00 0.00 C ATOM 388 OG SER A 28 -7.079 -6.711 -13.269 1.00 0.00 O ATOM 0 H SER A 28 -10.140 -6.984 -11.059 1.00 0.00 H new ATOM 0 HA SER A 28 -7.304 -7.409 -10.918 1.00 0.00 H new ATOM 0 HB2 SER A 28 -9.096 -6.928 -12.926 1.00 0.00 H new ATOM 0 HB3 SER A 28 -8.470 -5.308 -12.695 1.00 0.00 H new ATOM 0 HG SER A 28 -7.218 -6.523 -14.221 1.00 0.00 H new ATOM 394 N GLN A 29 -8.579 -4.548 -9.942 1.00 0.00 N ATOM 395 CA GLN A 29 -8.278 -3.302 -9.245 1.00 0.00 C ATOM 396 C GLN A 29 -7.733 -3.580 -7.848 1.00 0.00 C ATOM 397 O GLN A 29 -6.761 -2.961 -7.416 1.00 0.00 O ATOM 398 CB GLN A 29 -9.531 -2.430 -9.152 1.00 0.00 C ATOM 399 CG GLN A 29 -10.226 -2.219 -10.487 1.00 0.00 C ATOM 400 CD GLN A 29 -9.590 -1.116 -11.309 1.00 0.00 C ATOM 401 OE1 GLN A 29 -8.861 -1.380 -12.265 1.00 0.00 O ATOM 402 NE2 GLN A 29 -9.862 0.130 -10.938 1.00 0.00 N ATOM 0 H GLN A 29 -9.573 -4.716 -10.096 1.00 0.00 H new ATOM 0 HA GLN A 29 -7.516 -2.770 -9.814 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -10.232 -2.889 -8.455 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -9.258 -1.460 -8.736 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -10.203 -3.149 -11.055 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -11.275 -1.978 -10.312 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -10.472 0.303 -10.139 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -9.461 0.914 -11.452 1.00 0.00 H new ATOM 411 N LYS A 30 -8.367 -4.514 -7.147 1.00 0.00 N ATOM 412 CA LYS A 30 -7.947 -4.875 -5.798 1.00 0.00 C ATOM 413 C LYS A 30 -6.512 -5.394 -5.795 1.00 0.00 C ATOM 414 O LYS A 30 -5.784 -5.232 -4.816 1.00 0.00 O ATOM 415 CB LYS A 30 -8.890 -5.931 -5.214 1.00 0.00 C ATOM 416 CG LYS A 30 -9.778 -5.402 -4.099 1.00 0.00 C ATOM 417 CD LYS A 30 -10.933 -6.348 -3.813 1.00 0.00 C ATOM 418 CE LYS A 30 -12.210 -5.587 -3.496 1.00 0.00 C ATOM 419 NZ LYS A 30 -13.321 -6.502 -3.113 1.00 0.00 N ATOM 0 H LYS A 30 -9.174 -5.035 -7.491 1.00 0.00 H new ATOM 0 HA LYS A 30 -7.989 -3.980 -5.178 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -9.519 -6.326 -6.012 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -8.299 -6.763 -4.833 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -9.186 -5.265 -3.194 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -10.168 -4.423 -4.376 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -11.098 -6.994 -4.675 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -10.676 -6.995 -2.974 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -12.022 -4.885 -2.684 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -12.507 -4.999 -4.364 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -14.174 -5.944 -2.905 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -13.518 -7.156 -3.897 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -13.048 -7.045 -2.269 1.00 0.00 H new ATOM 433 N ARG A 31 -6.112 -6.019 -6.898 1.00 0.00 N ATOM 434 CA ARG A 31 -4.764 -6.562 -7.022 1.00 0.00 C ATOM 435 C ARG A 31 -3.789 -5.495 -7.508 1.00 0.00 C ATOM 436 O ARG A 31 -2.651 -5.423 -7.044 1.00 0.00 O ATOM 437 CB ARG A 31 -4.758 -7.751 -7.984 1.00 0.00 C ATOM 438 CG ARG A 31 -3.666 -8.766 -7.688 1.00 0.00 C ATOM 439 CD ARG A 31 -3.125 -9.391 -8.965 1.00 0.00 C ATOM 440 NE ARG A 31 -2.445 -10.658 -8.709 1.00 0.00 N ATOM 441 CZ ARG A 31 -1.951 -11.440 -9.665 1.00 0.00 C ATOM 442 NH1 ARG A 31 -2.057 -11.090 -10.941 1.00 0.00 N ATOM 443 NH2 ARG A 31 -1.346 -12.576 -9.346 1.00 0.00 N ATOM 0 H ARG A 31 -6.702 -6.162 -7.718 1.00 0.00 H new ATOM 0 HA ARG A 31 -4.443 -6.899 -6.036 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -5.727 -8.249 -7.940 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -4.635 -7.383 -9.003 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -2.854 -8.281 -7.147 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -4.060 -9.547 -7.038 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -3.945 -9.555 -9.664 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -2.432 -8.698 -9.443 1.00 0.00 H new ATOM 0 HE ARG A 31 -2.343 -10.961 -7.740 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -2.519 -10.217 -11.194 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -1.676 -11.694 -11.669 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -1.259 -12.850 -8.367 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -0.967 -13.175 -10.079 1.00 0.00 H new ATOM 457 N LEU A 32 -4.242 -4.668 -8.445 1.00 0.00 N ATOM 458 CA LEU A 32 -3.409 -3.605 -8.993 1.00 0.00 C ATOM 459 C LEU A 32 -3.095 -2.556 -7.932 1.00 0.00 C ATOM 460 O LEU A 32 -1.987 -2.023 -7.879 1.00 0.00 O ATOM 461 CB LEU A 32 -4.104 -2.949 -10.187 1.00 0.00 C ATOM 462 CG LEU A 32 -3.898 -3.661 -11.524 1.00 0.00 C ATOM 463 CD1 LEU A 32 -5.126 -3.505 -12.407 1.00 0.00 C ATOM 464 CD2 LEU A 32 -2.661 -3.123 -12.227 1.00 0.00 C ATOM 0 H LEU A 32 -5.181 -4.714 -8.840 1.00 0.00 H new ATOM 0 HA LEU A 32 -2.471 -4.048 -9.326 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -5.173 -2.895 -9.982 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -3.745 -1.924 -10.279 1.00 0.00 H new ATOM 0 HG LEU A 32 -3.749 -4.723 -11.330 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -4.961 -4.018 -13.354 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -5.992 -3.938 -11.906 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -5.307 -2.447 -12.595 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -2.529 -3.640 -13.177 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -2.781 -2.055 -12.409 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -1.785 -3.288 -11.599 1.00 0.00 H new ATOM 476 N TYR A 33 -4.079 -2.269 -7.088 1.00 0.00 N ATOM 477 CA TYR A 33 -3.909 -1.286 -6.024 1.00 0.00 C ATOM 478 C TYR A 33 -3.012 -1.831 -4.916 1.00 0.00 C ATOM 479 O TYR A 33 -2.390 -1.068 -4.178 1.00 0.00 O ATOM 480 CB TYR A 33 -5.268 -0.890 -5.446 1.00 0.00 C ATOM 481 CG TYR A 33 -5.217 0.334 -4.560 1.00 0.00 C ATOM 482 CD1 TYR A 33 -4.823 0.237 -3.231 1.00 0.00 C ATOM 483 CD2 TYR A 33 -5.561 1.587 -5.052 1.00 0.00 C ATOM 484 CE1 TYR A 33 -4.773 1.353 -2.418 1.00 0.00 C ATOM 485 CE2 TYR A 33 -5.513 2.709 -4.245 1.00 0.00 C ATOM 486 CZ TYR A 33 -5.119 2.586 -2.929 1.00 0.00 C ATOM 487 OH TYR A 33 -5.069 3.700 -2.123 1.00 0.00 O ATOM 0 H TYR A 33 -5.002 -2.702 -7.119 1.00 0.00 H new ATOM 0 HA TYR A 33 -3.432 -0.404 -6.452 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -5.962 -0.706 -6.266 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -5.667 -1.727 -4.873 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -4.551 -0.727 -2.827 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -5.871 1.686 -6.082 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -4.464 1.260 -1.387 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -5.783 3.676 -4.643 1.00 0.00 H new ATOM 0 HH TYR A 33 -5.343 4.488 -2.637 1.00 0.00 H new ATOM 497 N GLU A 34 -2.951 -3.155 -4.807 1.00 0.00 N ATOM 498 CA GLU A 34 -2.129 -3.800 -3.788 1.00 0.00 C ATOM 499 C GLU A 34 -0.697 -3.988 -4.281 1.00 0.00 C ATOM 500 O GLU A 34 0.244 -4.012 -3.487 1.00 0.00 O ATOM 501 CB GLU A 34 -2.731 -5.153 -3.401 1.00 0.00 C ATOM 502 CG GLU A 34 -3.660 -5.084 -2.200 1.00 0.00 C ATOM 503 CD GLU A 34 -4.162 -6.450 -1.773 1.00 0.00 C ATOM 504 OE1 GLU A 34 -4.824 -7.121 -2.592 1.00 0.00 O ATOM 505 OE2 GLU A 34 -3.893 -6.847 -0.620 1.00 0.00 O ATOM 0 H GLU A 34 -3.460 -3.801 -5.410 1.00 0.00 H new ATOM 0 HA GLU A 34 -2.108 -3.154 -2.910 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -3.281 -5.554 -4.253 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -1.923 -5.852 -3.185 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -3.136 -4.616 -1.366 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -4.511 -4.447 -2.440 1.00 0.00 H new ATOM 512 N GLU A 35 -0.540 -4.120 -5.594 1.00 0.00 N ATOM 513 CA GLU A 35 0.779 -4.306 -6.191 1.00 0.00 C ATOM 514 C GLU A 35 1.713 -3.157 -5.825 1.00 0.00 C ATOM 515 O GLU A 35 2.857 -3.377 -5.426 1.00 0.00 O ATOM 516 CB GLU A 35 0.661 -4.416 -7.713 1.00 0.00 C ATOM 517 CG GLU A 35 0.314 -5.814 -8.196 1.00 0.00 C ATOM 518 CD GLU A 35 1.457 -6.794 -8.017 1.00 0.00 C ATOM 519 OE1 GLU A 35 2.613 -6.340 -7.888 1.00 0.00 O ATOM 520 OE2 GLU A 35 1.196 -8.016 -8.004 1.00 0.00 O ATOM 0 H GLU A 35 -1.308 -4.102 -6.265 1.00 0.00 H new ATOM 0 HA GLU A 35 1.200 -5.231 -5.796 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -0.102 -3.720 -8.061 1.00 0.00 H new ATOM 0 HB3 GLU A 35 1.603 -4.108 -8.165 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -0.558 -6.176 -7.652 1.00 0.00 H new ATOM 0 HG3 GLU A 35 0.038 -5.772 -9.250 1.00 0.00 H new