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 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 180:sc= -0.0828 USER MOD Single : A 29 GLN : amide:sc= -0.527 K(o=-0.53,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 -11.554 5.082 -2.447 1.00 0.00 N ATOM 228 CA THR A 18 -11.938 5.139 -1.040 1.00 0.00 C ATOM 229 C THR A 18 -12.635 3.850 -0.614 1.00 0.00 C ATOM 230 O THR A 18 -12.727 2.897 -1.388 1.00 0.00 O ATOM 231 CB THR A 18 -12.858 6.336 -0.789 1.00 0.00 C ATOM 232 OG1 THR A 18 -14.075 6.189 -1.500 1.00 0.00 O ATOM 233 CG2 THR A 18 -12.245 7.657 -1.198 1.00 0.00 C ATOM 0 HA THR A 18 -11.031 5.255 -0.446 1.00 0.00 H new ATOM 0 HB THR A 18 -13.028 6.350 0.288 1.00 0.00 H new ATOM 0 HG1 THR A 18 -14.651 6.963 -1.326 1.00 0.00 H new ATOM 0 HG21 THR A 18 -12.949 8.464 -0.993 1.00 0.00 H new ATOM 0 HG22 THR A 18 -11.328 7.823 -0.632 1.00 0.00 H new ATOM 0 HG23 THR A 18 -12.015 7.637 -2.263 1.00 0.00 H new ATOM 241 N GLU A 19 -13.125 3.829 0.622 1.00 0.00 N ATOM 242 CA GLU A 19 -13.814 2.658 1.152 1.00 0.00 C ATOM 243 C GLU A 19 -15.034 2.317 0.304 1.00 0.00 C ATOM 244 O GLU A 19 -15.283 1.151 -0.005 1.00 0.00 O ATOM 245 CB GLU A 19 -14.238 2.903 2.601 1.00 0.00 C ATOM 246 CG GLU A 19 -14.231 1.647 3.457 1.00 0.00 C ATOM 247 CD GLU A 19 -14.222 1.954 4.942 1.00 0.00 C ATOM 248 OE1 GLU A 19 -14.929 2.895 5.358 1.00 0.00 O ATOM 249 OE2 GLU A 19 -13.506 1.252 5.688 1.00 0.00 O ATOM 0 H GLU A 19 -13.057 4.610 1.275 1.00 0.00 H new ATOM 0 HA GLU A 19 -13.124 1.815 1.120 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -13.570 3.640 3.047 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -15.239 3.333 2.610 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -15.108 1.045 3.219 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -13.356 1.047 3.208 1.00 0.00 H new ATOM 256 N GLU A 20 -15.794 3.342 -0.071 1.00 0.00 N ATOM 257 CA GLU A 20 -16.989 3.151 -0.885 1.00 0.00 C ATOM 258 C GLU A 20 -16.623 2.632 -2.272 1.00 0.00 C ATOM 259 O GLU A 20 -17.203 1.659 -2.753 1.00 0.00 O ATOM 260 CB GLU A 20 -17.763 4.465 -1.005 1.00 0.00 C ATOM 261 CG GLU A 20 -18.904 4.593 -0.009 1.00 0.00 C ATOM 262 CD GLU A 20 -19.031 5.995 0.555 1.00 0.00 C ATOM 263 OE1 GLU A 20 -18.505 6.938 -0.074 1.00 0.00 O ATOM 264 OE2 GLU A 20 -19.656 6.151 1.625 1.00 0.00 O ATOM 0 H GLU A 20 -15.603 4.313 0.176 1.00 0.00 H new ATOM 0 HA GLU A 20 -17.620 2.410 -0.395 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -17.073 5.297 -0.864 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -18.163 4.550 -2.015 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -19.839 4.315 -0.495 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -18.748 3.889 0.809 1.00 0.00 H new ATOM 271 N GLU A 21 -15.659 3.289 -2.908 1.00 0.00 N ATOM 272 CA GLU A 21 -15.218 2.893 -4.241 1.00 0.00 C ATOM 273 C GLU A 21 -14.519 1.539 -4.203 1.00 0.00 C ATOM 274 O GLU A 21 -14.637 0.742 -5.134 1.00 0.00 O ATOM 275 CB GLU A 21 -14.277 3.952 -4.823 1.00 0.00 C ATOM 276 CG GLU A 21 -14.961 4.908 -5.786 1.00 0.00 C ATOM 277 CD GLU A 21 -13.973 5.746 -6.575 1.00 0.00 C ATOM 278 OE1 GLU A 21 -13.144 6.436 -5.946 1.00 0.00 O ATOM 279 OE2 GLU A 21 -14.031 5.712 -7.822 1.00 0.00 O ATOM 0 H GLU A 21 -15.169 4.096 -2.523 1.00 0.00 H new ATOM 0 HA GLU A 21 -16.098 2.808 -4.879 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -13.838 4.524 -4.006 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -13.457 3.453 -5.340 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -15.583 4.339 -6.477 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -15.626 5.567 -5.228 1.00 0.00 H new ATOM 286 N TRP A 22 -13.791 1.283 -3.120 1.00 0.00 N ATOM 287 CA TRP A 22 -13.073 0.023 -2.961 1.00 0.00 C ATOM 288 C TRP A 22 -14.023 -1.167 -3.065 1.00 0.00 C ATOM 289 O TRP A 22 -13.623 -2.260 -3.466 1.00 0.00 O ATOM 290 CB TRP A 22 -12.345 -0.006 -1.616 1.00 0.00 C ATOM 291 CG TRP A 22 -11.446 -1.193 -1.452 1.00 0.00 C ATOM 292 CD1 TRP A 22 -11.616 -2.238 -0.591 1.00 0.00 C ATOM 293 CD2 TRP A 22 -10.235 -1.455 -2.169 1.00 0.00 C ATOM 294 NE1 TRP A 22 -10.584 -3.135 -0.728 1.00 0.00 N ATOM 295 CE2 TRP A 22 -9.723 -2.677 -1.691 1.00 0.00 C ATOM 296 CE3 TRP A 22 -9.532 -0.777 -3.169 1.00 0.00 C ATOM 297 CZ2 TRP A 22 -8.543 -3.232 -2.178 1.00 0.00 C ATOM 298 CZ3 TRP A 22 -8.361 -1.330 -3.652 1.00 0.00 C ATOM 299 CH2 TRP A 22 -7.877 -2.547 -3.158 1.00 0.00 C ATOM 0 H TRP A 22 -13.683 1.931 -2.340 1.00 0.00 H new ATOM 0 HA TRP A 22 -12.341 -0.051 -3.765 1.00 0.00 H new ATOM 0 HB2 TRP A 22 -11.755 0.905 -1.511 1.00 0.00 H new ATOM 0 HB3 TRP A 22 -13.081 -0.003 -0.812 1.00 0.00 H new ATOM 0 HD1 TRP A 22 -12.441 -2.345 0.098 1.00 0.00 H new ATOM 0 HE1 TRP A 22 -10.476 -4.001 -0.199 1.00 0.00 H new ATOM 0 HE3 TRP A 22 -9.897 0.162 -3.557 1.00 0.00 H new ATOM 0 HZ2 TRP A 22 -8.167 -4.170 -1.796 1.00 0.00 H new ATOM 0 HZ3 TRP A 22 -7.810 -0.814 -4.424 1.00 0.00 H new ATOM 0 HH2 TRP A 22 -6.960 -2.953 -3.558 1.00 0.00 H new ATOM 310 N ASP A 23 -15.282 -0.947 -2.699 1.00 0.00 N ATOM 311 CA ASP A 23 -16.288 -2.002 -2.751 1.00 0.00 C ATOM 312 C ASP A 23 -16.841 -2.164 -4.163 1.00 0.00 C ATOM 313 O ASP A 23 -17.315 -3.238 -4.535 1.00 0.00 O ATOM 314 CB ASP A 23 -17.427 -1.695 -1.777 1.00 0.00 C ATOM 315 CG ASP A 23 -17.106 -2.123 -0.359 1.00 0.00 C ATOM 316 OD1 ASP A 23 -16.099 -1.635 0.195 1.00 0.00 O ATOM 317 OD2 ASP A 23 -17.862 -2.948 0.198 1.00 0.00 O ATOM 0 H ASP A 23 -15.630 -0.049 -2.364 1.00 0.00 H new ATOM 0 HA ASP A 23 -15.810 -2.938 -2.461 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -17.636 -0.625 -1.792 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -18.333 -2.202 -2.110 1.00 0.00 H new ATOM 322 N LEU A 24 -16.783 -1.092 -4.948 1.00 0.00 N ATOM 323 CA LEU A 24 -17.283 -1.119 -6.318 1.00 0.00 C ATOM 324 C LEU A 24 -16.160 -1.415 -7.311 1.00 0.00 C ATOM 325 O LEU A 24 -16.283 -1.127 -8.501 1.00 0.00 O ATOM 326 CB LEU A 24 -17.946 0.215 -6.667 1.00 0.00 C ATOM 327 CG LEU A 24 -18.786 0.832 -5.546 1.00 0.00 C ATOM 328 CD1 LEU A 24 -18.850 2.344 -5.698 1.00 0.00 C ATOM 329 CD2 LEU A 24 -20.185 0.235 -5.540 1.00 0.00 C ATOM 0 H LEU A 24 -16.395 -0.194 -4.659 1.00 0.00 H new ATOM 0 HA LEU A 24 -18.022 -1.918 -6.388 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -17.170 0.925 -6.953 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -18.582 0.070 -7.540 1.00 0.00 H new ATOM 0 HG LEU A 24 -18.310 0.603 -4.592 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -19.451 2.766 -4.892 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -17.842 2.757 -5.653 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -19.302 2.594 -6.658 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -20.769 0.685 -4.737 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -20.669 0.434 -6.496 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -20.120 -0.842 -5.383 1.00 0.00 H new ATOM 341 N LEU A 25 -15.068 -1.991 -6.817 1.00 0.00 N ATOM 342 CA LEU A 25 -13.930 -2.323 -7.666 1.00 0.00 C ATOM 343 C LEU A 25 -13.943 -3.802 -8.039 1.00 0.00 C ATOM 344 O LEU A 25 -14.677 -4.596 -7.450 1.00 0.00 O ATOM 345 CB LEU A 25 -12.618 -1.977 -6.959 1.00 0.00 C ATOM 346 CG LEU A 25 -12.258 -0.490 -6.956 1.00 0.00 C ATOM 347 CD1 LEU A 25 -11.127 -0.217 -5.976 1.00 0.00 C ATOM 348 CD2 LEU A 25 -11.874 -0.033 -8.356 1.00 0.00 C ATOM 0 H LEU A 25 -14.948 -2.237 -5.834 1.00 0.00 H new ATOM 0 HA LEU A 25 -14.008 -1.734 -8.580 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -12.676 -2.323 -5.927 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -11.809 -2.530 -7.436 1.00 0.00 H new ATOM 0 HG LEU A 25 -13.133 0.076 -6.637 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -10.884 0.846 -5.987 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -11.437 -0.508 -4.972 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -10.248 -0.793 -6.265 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -11.621 1.027 -8.336 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -11.013 -0.605 -8.702 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -12.713 -0.193 -9.034 1.00 0.00 H new ATOM 360 N ASP A 26 -13.125 -4.166 -9.022 1.00 0.00 N ATOM 361 CA ASP A 26 -13.041 -5.551 -9.474 1.00 0.00 C ATOM 362 C ASP A 26 -11.809 -6.239 -8.897 1.00 0.00 C ATOM 363 O ASP A 26 -11.054 -5.641 -8.129 1.00 0.00 O ATOM 364 CB ASP A 26 -13.004 -5.608 -11.003 1.00 0.00 C ATOM 365 CG ASP A 26 -14.335 -5.239 -11.628 1.00 0.00 C ATOM 366 OD1 ASP A 26 -15.021 -4.350 -11.082 1.00 0.00 O ATOM 367 OD2 ASP A 26 -14.690 -5.840 -12.664 1.00 0.00 O ATOM 0 H ASP A 26 -12.511 -3.522 -9.521 1.00 0.00 H new ATOM 0 HA ASP A 26 -13.927 -6.078 -9.119 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -12.233 -4.931 -11.370 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -12.723 -6.612 -11.320 1.00 0.00 H new ATOM 372 N SER A 27 -11.611 -7.498 -9.271 1.00 0.00 N ATOM 373 CA SER A 27 -10.470 -8.268 -8.790 1.00 0.00 C ATOM 374 C SER A 27 -9.163 -7.701 -9.335 1.00 0.00 C ATOM 375 O SER A 27 -8.123 -7.773 -8.681 1.00 0.00 O ATOM 376 CB SER A 27 -10.611 -9.736 -9.195 1.00 0.00 C ATOM 377 OG SER A 27 -9.686 -10.550 -8.495 1.00 0.00 O ATOM 0 H SER A 27 -12.226 -8.007 -9.906 1.00 0.00 H new ATOM 0 HA SER A 27 -10.450 -8.199 -7.702 1.00 0.00 H new ATOM 0 HB2 SER A 27 -11.626 -10.077 -8.992 1.00 0.00 H new ATOM 0 HB3 SER A 27 -10.450 -9.837 -10.268 1.00 0.00 H new ATOM 0 HG SER A 27 -9.798 -11.484 -8.771 1.00 0.00 H new ATOM 383 N SER A 28 -9.224 -7.139 -10.537 1.00 0.00 N ATOM 384 CA SER A 28 -8.046 -6.560 -11.172 1.00 0.00 C ATOM 385 C SER A 28 -7.595 -5.303 -10.434 1.00 0.00 C ATOM 386 O SER A 28 -6.399 -5.077 -10.244 1.00 0.00 O ATOM 387 CB SER A 28 -8.339 -6.227 -12.635 1.00 0.00 C ATOM 388 OG SER A 28 -9.049 -5.006 -12.749 1.00 0.00 O ATOM 0 H SER A 28 -10.077 -7.072 -11.092 1.00 0.00 H new ATOM 0 HA SER A 28 -7.243 -7.296 -11.129 1.00 0.00 H new ATOM 0 HB2 SER A 28 -7.403 -6.160 -13.190 1.00 0.00 H new ATOM 0 HB3 SER A 28 -8.920 -7.032 -13.085 1.00 0.00 H new ATOM 0 HG SER A 28 -9.222 -4.815 -13.695 1.00 0.00 H new ATOM 394 N GLN A 29 -8.560 -4.487 -10.022 1.00 0.00 N ATOM 395 CA GLN A 29 -8.263 -3.252 -9.305 1.00 0.00 C ATOM 396 C GLN A 29 -7.846 -3.544 -7.867 1.00 0.00 C ATOM 397 O GLN A 29 -6.862 -2.996 -7.372 1.00 0.00 O ATOM 398 CB GLN A 29 -9.481 -2.326 -9.315 1.00 0.00 C ATOM 399 CG GLN A 29 -10.128 -2.181 -10.684 1.00 0.00 C ATOM 400 CD GLN A 29 -9.544 -1.035 -11.486 1.00 0.00 C ATOM 401 OE1 GLN A 29 -8.660 -1.232 -12.320 1.00 0.00 O ATOM 402 NE2 GLN A 29 -10.036 0.173 -11.237 1.00 0.00 N ATOM 0 H GLN A 29 -9.554 -4.659 -10.172 1.00 0.00 H new ATOM 0 HA GLN A 29 -7.434 -2.758 -9.812 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -10.221 -2.707 -8.612 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -9.180 -1.341 -8.959 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -10.004 -3.110 -11.241 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -11.200 -2.024 -10.561 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -10.769 0.291 -10.537 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -9.681 0.983 -11.746 1.00 0.00 H new ATOM 411 N LYS A 30 -8.604 -4.409 -7.202 1.00 0.00 N ATOM 412 CA LYS A 30 -8.317 -4.776 -5.821 1.00 0.00 C ATOM 413 C LYS A 30 -6.926 -5.391 -5.695 1.00 0.00 C ATOM 414 O LYS A 30 -6.302 -5.324 -4.636 1.00 0.00 O ATOM 415 CB LYS A 30 -9.374 -5.758 -5.313 1.00 0.00 C ATOM 416 CG LYS A 30 -10.454 -5.105 -4.465 1.00 0.00 C ATOM 417 CD LYS A 30 -11.483 -6.120 -3.995 1.00 0.00 C ATOM 418 CE LYS A 30 -12.697 -5.439 -3.384 1.00 0.00 C ATOM 419 NZ LYS A 30 -13.644 -6.423 -2.789 1.00 0.00 N ATOM 0 H LYS A 30 -9.423 -4.870 -7.598 1.00 0.00 H new ATOM 0 HA LYS A 30 -8.344 -3.871 -5.213 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -9.841 -6.249 -6.166 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -8.884 -6.535 -4.727 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -9.997 -4.622 -3.601 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -10.949 -4.324 -5.042 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -11.796 -6.739 -4.836 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -11.030 -6.786 -3.261 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -12.372 -4.738 -2.616 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -13.211 -4.857 -4.149 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -14.458 -5.919 -2.383 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -13.974 -7.077 -3.527 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -13.161 -6.961 -2.041 1.00 0.00 H new ATOM 433 N ARG A 31 -6.447 -5.991 -6.780 1.00 0.00 N ATOM 434 CA ARG A 31 -5.132 -6.620 -6.788 1.00 0.00 C ATOM 435 C ARG A 31 -4.051 -5.628 -7.208 1.00 0.00 C ATOM 436 O ARG A 31 -2.907 -5.718 -6.764 1.00 0.00 O ATOM 437 CB ARG A 31 -5.127 -7.825 -7.730 1.00 0.00 C ATOM 438 CG ARG A 31 -3.889 -8.697 -7.597 1.00 0.00 C ATOM 439 CD ARG A 31 -3.614 -9.474 -8.875 1.00 0.00 C ATOM 440 NE ARG A 31 -2.575 -10.482 -8.688 1.00 0.00 N ATOM 441 CZ ARG A 31 -2.088 -11.237 -9.671 1.00 0.00 C ATOM 442 NH1 ARG A 31 -2.545 -11.100 -10.910 1.00 0.00 N ATOM 443 NH2 ARG A 31 -1.144 -12.131 -9.414 1.00 0.00 N ATOM 0 H ARG A 31 -6.950 -6.055 -7.665 1.00 0.00 H new ATOM 0 HA ARG A 31 -4.914 -6.956 -5.774 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -6.011 -8.432 -7.535 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -5.204 -7.472 -8.758 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -3.028 -8.074 -7.357 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -4.020 -9.393 -6.768 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -4.532 -9.957 -9.210 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -3.312 -8.783 -9.662 1.00 0.00 H new ATOM 0 HE ARG A 31 -2.200 -10.616 -7.749 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -3.272 -10.414 -11.112 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -2.169 -11.681 -11.659 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -0.791 -12.241 -8.463 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -0.771 -12.709 -10.167 1.00 0.00 H new ATOM 457 N LEU A 32 -4.421 -4.685 -8.068 1.00 0.00 N ATOM 458 CA LEU A 32 -3.481 -3.679 -8.549 1.00 0.00 C ATOM 459 C LEU A 32 -3.174 -2.654 -7.465 1.00 0.00 C ATOM 460 O LEU A 32 -2.029 -2.231 -7.299 1.00 0.00 O ATOM 461 CB LEU A 32 -4.045 -2.977 -9.786 1.00 0.00 C ATOM 462 CG LEU A 32 -3.797 -3.703 -11.108 1.00 0.00 C ATOM 463 CD1 LEU A 32 -4.824 -3.285 -12.148 1.00 0.00 C ATOM 464 CD2 LEU A 32 -2.387 -3.431 -11.608 1.00 0.00 C ATOM 0 H LEU A 32 -5.364 -4.596 -8.446 1.00 0.00 H new ATOM 0 HA LEU A 32 -2.553 -4.184 -8.816 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -5.119 -2.849 -9.655 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -3.611 -1.979 -9.849 1.00 0.00 H new ATOM 0 HG LEU A 32 -3.900 -4.775 -10.937 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -4.631 -3.812 -13.082 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -5.824 -3.532 -11.792 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -4.754 -2.210 -12.317 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -2.228 -3.956 -12.550 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -2.256 -2.360 -11.762 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -1.665 -3.782 -10.870 1.00 0.00 H new ATOM 476 N TYR A 33 -4.204 -2.257 -6.728 1.00 0.00 N ATOM 477 CA TYR A 33 -4.049 -1.282 -5.657 1.00 0.00 C ATOM 478 C TYR A 33 -3.210 -1.854 -4.518 1.00 0.00 C ATOM 479 O TYR A 33 -2.583 -1.111 -3.762 1.00 0.00 O ATOM 480 CB TYR A 33 -5.418 -0.851 -5.130 1.00 0.00 C ATOM 481 CG TYR A 33 -5.364 0.342 -4.203 1.00 0.00 C ATOM 482 CD1 TYR A 33 -4.953 0.203 -2.883 1.00 0.00 C ATOM 483 CD2 TYR A 33 -5.724 1.608 -4.648 1.00 0.00 C ATOM 484 CE1 TYR A 33 -4.903 1.292 -2.033 1.00 0.00 C ATOM 485 CE2 TYR A 33 -5.677 2.701 -3.804 1.00 0.00 C ATOM 486 CZ TYR A 33 -5.266 2.538 -2.498 1.00 0.00 C ATOM 487 OH TYR A 33 -5.217 3.624 -1.656 1.00 0.00 O ATOM 0 H TYR A 33 -5.158 -2.597 -6.853 1.00 0.00 H new ATOM 0 HA TYR A 33 -3.533 -0.412 -6.063 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -6.065 -0.614 -5.975 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -5.875 -1.689 -4.603 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -4.668 -0.772 -2.515 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -6.046 1.740 -5.670 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -4.581 1.167 -1.010 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -5.961 3.678 -4.166 1.00 0.00 H new ATOM 0 HH TYR A 33 -5.504 4.426 -2.140 1.00 0.00 H new ATOM 497 N GLU A 34 -3.204 -3.178 -4.400 1.00 0.00 N ATOM 498 CA GLU A 34 -2.441 -3.848 -3.353 1.00 0.00 C ATOM 499 C GLU A 34 -0.984 -4.029 -3.770 1.00 0.00 C ATOM 500 O GLU A 34 -0.085 -4.036 -2.930 1.00 0.00 O ATOM 501 CB GLU A 34 -3.067 -5.207 -3.030 1.00 0.00 C ATOM 502 CG GLU A 34 -3.917 -5.199 -1.770 1.00 0.00 C ATOM 503 CD GLU A 34 -3.794 -6.486 -0.977 1.00 0.00 C ATOM 504 OE1 GLU A 34 -2.650 -6.912 -0.710 1.00 0.00 O ATOM 505 OE2 GLU A 34 -4.841 -7.069 -0.624 1.00 0.00 O ATOM 0 H GLU A 34 -3.718 -3.808 -5.016 1.00 0.00 H new ATOM 0 HA GLU A 34 -2.467 -3.222 -2.461 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -3.683 -5.524 -3.872 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -2.274 -5.946 -2.919 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -3.621 -4.359 -1.141 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -4.961 -5.042 -2.041 1.00 0.00 H new ATOM 512 N GLU A 35 -0.761 -4.174 -5.072 1.00 0.00 N ATOM 513 CA GLU A 35 0.587 -4.355 -5.600 1.00 0.00 C ATOM 514 C GLU A 35 1.475 -3.164 -5.252 1.00 0.00 C ATOM 515 O GLU A 35 2.681 -3.312 -5.058 1.00 0.00 O ATOM 516 CB GLU A 35 0.542 -4.545 -7.118 1.00 0.00 C ATOM 517 CG GLU A 35 0.015 -5.905 -7.544 1.00 0.00 C ATOM 518 CD GLU A 35 1.121 -6.851 -7.968 1.00 0.00 C ATOM 519 OE1 GLU A 35 2.263 -6.680 -7.493 1.00 0.00 O ATOM 520 OE2 GLU A 35 0.845 -7.764 -8.775 1.00 0.00 O ATOM 0 H GLU A 35 -1.495 -4.170 -5.780 1.00 0.00 H new ATOM 0 HA GLU A 35 1.012 -5.248 -5.140 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -0.085 -3.768 -7.555 1.00 0.00 H new ATOM 0 HB3 GLU A 35 1.545 -4.410 -7.523 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -0.542 -6.349 -6.719 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -0.685 -5.777 -8.369 1.00 0.00 H new