USER MOD reduce.3.24.130724 H: found=0, std=0, add=140, rem=0, adj=5 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= 0.00323 USER MOD Single : A 29 GLN :FLIP amide:sc= 0 F(o=-0.73,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 -11.132 5.123 -2.462 1.00 0.00 N ATOM 228 CA THR A 18 -11.373 5.158 -1.024 1.00 0.00 C ATOM 229 C THR A 18 -11.972 3.841 -0.539 1.00 0.00 C ATOM 230 O THR A 18 -12.079 2.879 -1.299 1.00 0.00 O ATOM 231 CB THR A 18 -12.307 6.316 -0.670 1.00 0.00 C ATOM 232 OG1 THR A 18 -13.610 6.083 -1.173 1.00 0.00 O ATOM 233 CG2 THR A 18 -11.837 7.650 -1.210 1.00 0.00 C ATOM 0 HA THR A 18 -10.415 5.306 -0.525 1.00 0.00 H new ATOM 0 HB THR A 18 -12.308 6.363 0.419 1.00 0.00 H new ATOM 0 HG1 THR A 18 -14.192 6.835 -0.934 1.00 0.00 H new ATOM 0 HG21 THR A 18 -12.544 8.428 -0.923 1.00 0.00 H new ATOM 0 HG22 THR A 18 -10.855 7.883 -0.799 1.00 0.00 H new ATOM 0 HG23 THR A 18 -11.773 7.600 -2.297 1.00 0.00 H new ATOM 241 N GLU A 19 -12.359 3.806 0.731 1.00 0.00 N ATOM 242 CA GLU A 19 -12.947 2.607 1.318 1.00 0.00 C ATOM 243 C GLU A 19 -14.228 2.215 0.588 1.00 0.00 C ATOM 244 O GLU A 19 -14.417 1.055 0.225 1.00 0.00 O ATOM 245 CB GLU A 19 -13.237 2.833 2.804 1.00 0.00 C ATOM 246 CG GLU A 19 -12.709 1.726 3.701 1.00 0.00 C ATOM 247 CD GLU A 19 -12.182 2.249 5.023 1.00 0.00 C ATOM 248 OE1 GLU A 19 -12.925 2.983 5.709 1.00 0.00 O ATOM 249 OE2 GLU A 19 -11.027 1.925 5.371 1.00 0.00 O ATOM 0 H GLU A 19 -12.276 4.594 1.374 1.00 0.00 H new ATOM 0 HA GLU A 19 -12.231 1.792 1.215 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -12.795 3.781 3.112 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -14.314 2.922 2.946 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -13.505 1.006 3.891 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -11.913 1.192 3.182 1.00 0.00 H new ATOM 256 N GLU A 20 -15.105 3.192 0.377 1.00 0.00 N ATOM 257 CA GLU A 20 -16.369 2.949 -0.310 1.00 0.00 C ATOM 258 C GLU A 20 -16.131 2.407 -1.716 1.00 0.00 C ATOM 259 O GLU A 20 -16.639 1.345 -2.076 1.00 0.00 O ATOM 260 CB GLU A 20 -17.189 4.238 -0.381 1.00 0.00 C ATOM 261 CG GLU A 20 -17.460 4.862 0.979 1.00 0.00 C ATOM 262 CD GLU A 20 -17.547 6.375 0.918 1.00 0.00 C ATOM 263 OE1 GLU A 20 -16.494 7.024 0.750 1.00 0.00 O ATOM 264 OE2 GLU A 20 -18.670 6.910 1.040 1.00 0.00 O ATOM 0 H GLU A 20 -14.964 4.158 0.672 1.00 0.00 H new ATOM 0 HA GLU A 20 -16.924 2.202 0.258 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -16.662 4.960 -1.004 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -18.140 4.028 -0.871 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -18.393 4.464 1.378 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -16.668 4.575 1.671 1.00 0.00 H new ATOM 271 N GLU A 21 -15.353 3.141 -2.504 1.00 0.00 N ATOM 272 CA GLU A 21 -15.048 2.732 -3.870 1.00 0.00 C ATOM 273 C GLU A 21 -14.334 1.384 -3.886 1.00 0.00 C ATOM 274 O GLU A 21 -14.496 0.595 -4.816 1.00 0.00 O ATOM 275 CB GLU A 21 -14.184 3.791 -4.561 1.00 0.00 C ATOM 276 CG GLU A 21 -14.937 4.602 -5.604 1.00 0.00 C ATOM 277 CD GLU A 21 -14.017 5.200 -6.651 1.00 0.00 C ATOM 278 OE1 GLU A 21 -13.081 5.935 -6.269 1.00 0.00 O ATOM 279 OE2 GLU A 21 -14.233 4.933 -7.852 1.00 0.00 O ATOM 0 H GLU A 21 -14.923 4.021 -2.221 1.00 0.00 H new ATOM 0 HA GLU A 21 -15.988 2.631 -4.413 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -13.781 4.468 -3.808 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -13.334 3.301 -5.037 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -15.673 3.964 -6.094 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -15.488 5.402 -5.109 1.00 0.00 H new ATOM 286 N TRP A 22 -13.543 1.127 -2.848 1.00 0.00 N ATOM 287 CA TRP A 22 -12.804 -0.126 -2.739 1.00 0.00 C ATOM 288 C TRP A 22 -13.743 -1.325 -2.818 1.00 0.00 C ATOM 289 O TRP A 22 -13.363 -2.393 -3.298 1.00 0.00 O ATOM 290 CB TRP A 22 -12.019 -0.165 -1.427 1.00 0.00 C ATOM 291 CG TRP A 22 -11.099 -1.342 -1.320 1.00 0.00 C ATOM 292 CD1 TRP A 22 -11.231 -2.413 -0.481 1.00 0.00 C ATOM 293 CD2 TRP A 22 -9.904 -1.569 -2.075 1.00 0.00 C ATOM 294 NE1 TRP A 22 -10.192 -3.291 -0.671 1.00 0.00 N ATOM 295 CE2 TRP A 22 -9.364 -2.795 -1.643 1.00 0.00 C ATOM 296 CE3 TRP A 22 -9.239 -0.855 -3.075 1.00 0.00 C ATOM 297 CZ2 TRP A 22 -8.190 -3.322 -2.178 1.00 0.00 C ATOM 298 CZ3 TRP A 22 -8.075 -1.378 -3.605 1.00 0.00 C ATOM 299 CH2 TRP A 22 -7.560 -2.601 -3.156 1.00 0.00 C ATOM 0 H TRP A 22 -13.398 1.771 -2.070 1.00 0.00 H new ATOM 0 HA TRP A 22 -12.107 -0.180 -3.576 1.00 0.00 H new ATOM 0 HB2 TRP A 22 -11.437 0.752 -1.333 1.00 0.00 H new ATOM 0 HB3 TRP A 22 -12.720 -0.184 -0.593 1.00 0.00 H new ATOM 0 HD1 TRP A 22 -12.035 -2.549 0.228 1.00 0.00 H new ATOM 0 HE1 TRP A 22 -10.059 -4.169 -0.170 1.00 0.00 H new ATOM 0 HE3 TRP A 22 -9.628 0.089 -3.427 1.00 0.00 H new ATOM 0 HZ2 TRP A 22 -7.792 -4.265 -1.833 1.00 0.00 H new ATOM 0 HZ3 TRP A 22 -7.553 -0.835 -4.379 1.00 0.00 H new ATOM 0 HH2 TRP A 22 -6.648 -2.982 -3.590 1.00 0.00 H new ATOM 310 N ASP A 23 -14.970 -1.141 -2.343 1.00 0.00 N ATOM 311 CA ASP A 23 -15.964 -2.206 -2.359 1.00 0.00 C ATOM 312 C ASP A 23 -16.608 -2.335 -3.736 1.00 0.00 C ATOM 313 O ASP A 23 -17.113 -3.400 -4.098 1.00 0.00 O ATOM 314 CB ASP A 23 -17.040 -1.943 -1.304 1.00 0.00 C ATOM 315 CG ASP A 23 -17.887 -3.168 -1.022 1.00 0.00 C ATOM 316 OD1 ASP A 23 -17.310 -4.229 -0.703 1.00 0.00 O ATOM 317 OD2 ASP A 23 -19.129 -3.067 -1.121 1.00 0.00 O ATOM 0 H ASP A 23 -15.300 -0.263 -1.942 1.00 0.00 H new ATOM 0 HA ASP A 23 -15.457 -3.143 -2.128 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -16.565 -1.613 -0.380 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -17.683 -1.130 -1.640 1.00 0.00 H new ATOM 322 N LEU A 24 -16.592 -1.248 -4.500 1.00 0.00 N ATOM 323 CA LEU A 24 -17.178 -1.243 -5.837 1.00 0.00 C ATOM 324 C LEU A 24 -16.112 -1.454 -6.910 1.00 0.00 C ATOM 325 O LEU A 24 -16.323 -1.127 -8.077 1.00 0.00 O ATOM 326 CB LEU A 24 -17.914 0.075 -6.088 1.00 0.00 C ATOM 327 CG LEU A 24 -18.696 0.619 -4.892 1.00 0.00 C ATOM 328 CD1 LEU A 24 -18.799 2.134 -4.967 1.00 0.00 C ATOM 329 CD2 LEU A 24 -20.080 -0.010 -4.831 1.00 0.00 C ATOM 0 H LEU A 24 -16.180 -0.359 -4.217 1.00 0.00 H new ATOM 0 HA LEU A 24 -17.887 -2.069 -5.893 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -17.187 0.826 -6.399 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -18.604 -0.065 -6.920 1.00 0.00 H new ATOM 0 HG LEU A 24 -18.159 0.357 -3.980 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -19.359 2.504 -4.108 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -17.799 2.567 -4.962 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -19.313 2.419 -5.885 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -20.623 0.388 -3.974 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -20.626 0.222 -5.746 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -19.984 -1.091 -4.729 1.00 0.00 H new ATOM 341 N LEU A 25 -14.968 -2.003 -6.510 1.00 0.00 N ATOM 342 CA LEU A 25 -13.876 -2.255 -7.445 1.00 0.00 C ATOM 343 C LEU A 25 -13.931 -3.687 -7.970 1.00 0.00 C ATOM 344 O LEU A 25 -14.817 -4.459 -7.606 1.00 0.00 O ATOM 345 CB LEU A 25 -12.527 -1.999 -6.771 1.00 0.00 C ATOM 346 CG LEU A 25 -12.088 -0.533 -6.734 1.00 0.00 C ATOM 347 CD1 LEU A 25 -10.700 -0.407 -6.125 1.00 0.00 C ATOM 348 CD2 LEU A 25 -12.113 0.065 -8.133 1.00 0.00 C ATOM 0 H LEU A 25 -14.774 -2.281 -5.548 1.00 0.00 H new ATOM 0 HA LEU A 25 -13.988 -1.572 -8.287 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -12.572 -2.375 -5.749 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -11.763 -2.578 -7.290 1.00 0.00 H new ATOM 0 HG LEU A 25 -12.789 0.021 -6.109 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -10.404 0.642 -6.107 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -10.712 -0.798 -5.108 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -9.987 -0.974 -6.723 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -11.798 1.108 -8.089 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -11.434 -0.492 -8.779 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -13.125 0.008 -8.535 1.00 0.00 H new ATOM 360 N ASP A 26 -12.977 -4.032 -8.829 1.00 0.00 N ATOM 361 CA ASP A 26 -12.915 -5.370 -9.405 1.00 0.00 C ATOM 362 C ASP A 26 -11.692 -6.126 -8.898 1.00 0.00 C ATOM 363 O ASP A 26 -10.902 -5.593 -8.117 1.00 0.00 O ATOM 364 CB ASP A 26 -12.880 -5.289 -10.933 1.00 0.00 C ATOM 365 CG ASP A 26 -14.259 -5.097 -11.534 1.00 0.00 C ATOM 366 OD1 ASP A 26 -15.016 -6.087 -11.609 1.00 0.00 O ATOM 367 OD2 ASP A 26 -14.582 -3.957 -11.928 1.00 0.00 O ATOM 0 H ASP A 26 -12.237 -3.404 -9.141 1.00 0.00 H new ATOM 0 HA ASP A 26 -13.809 -5.912 -9.096 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -12.237 -4.463 -11.236 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -12.436 -6.201 -11.332 1.00 0.00 H new ATOM 372 N SER A 27 -11.542 -7.368 -9.344 1.00 0.00 N ATOM 373 CA SER A 27 -10.414 -8.196 -8.934 1.00 0.00 C ATOM 374 C SER A 27 -9.099 -7.622 -9.453 1.00 0.00 C ATOM 375 O SER A 27 -8.053 -7.771 -8.820 1.00 0.00 O ATOM 376 CB SER A 27 -10.595 -9.627 -9.444 1.00 0.00 C ATOM 377 OG SER A 27 -11.685 -10.264 -8.800 1.00 0.00 O ATOM 0 H SER A 27 -12.187 -7.824 -9.989 1.00 0.00 H new ATOM 0 HA SER A 27 -10.380 -8.206 -7.845 1.00 0.00 H new ATOM 0 HB2 SER A 27 -10.762 -9.614 -10.521 1.00 0.00 H new ATOM 0 HB3 SER A 27 -9.682 -10.197 -9.270 1.00 0.00 H new ATOM 0 HG SER A 27 -11.781 -11.176 -9.145 1.00 0.00 H new ATOM 383 N SER A 28 -9.160 -6.966 -10.607 1.00 0.00 N ATOM 384 CA SER A 28 -7.973 -6.369 -11.210 1.00 0.00 C ATOM 385 C SER A 28 -7.546 -5.119 -10.448 1.00 0.00 C ATOM 386 O SER A 28 -6.355 -4.875 -10.255 1.00 0.00 O ATOM 387 CB SER A 28 -8.240 -6.022 -12.675 1.00 0.00 C ATOM 388 OG SER A 28 -9.074 -6.991 -13.286 1.00 0.00 O ATOM 0 H SER A 28 -10.018 -6.834 -11.143 1.00 0.00 H new ATOM 0 HA SER A 28 -7.164 -7.097 -11.158 1.00 0.00 H new ATOM 0 HB2 SER A 28 -8.710 -5.041 -12.739 1.00 0.00 H new ATOM 0 HB3 SER A 28 -7.295 -5.959 -13.215 1.00 0.00 H new ATOM 0 HG SER A 28 -9.231 -6.745 -14.222 1.00 0.00 H new ATOM 394 N GLN A 29 -8.526 -4.329 -10.019 1.00 0.00 N ATOM 395 CA GLN A 29 -8.250 -3.104 -9.279 1.00 0.00 C ATOM 396 C GLN A 29 -7.776 -3.418 -7.864 1.00 0.00 C ATOM 397 O GLN A 29 -6.804 -2.838 -7.380 1.00 0.00 O ATOM 398 CB GLN A 29 -9.501 -2.223 -9.225 1.00 0.00 C ATOM 399 CG GLN A 29 -10.175 -2.041 -10.575 1.00 0.00 C ATOM 400 CD GLN A 29 -9.622 -0.860 -11.348 1.00 0.00 C ATOM 401 OE1 GLN A 29 -10.094 0.337 -11.020 1.00 0.00 O flip ATOM 402 NE2 GLN A 29 -8.780 -1.022 -12.232 1.00 0.00 N flip ATOM 0 H GLN A 29 -9.517 -4.516 -10.171 1.00 0.00 H new ATOM 0 HA GLN A 29 -7.457 -2.567 -9.799 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -10.215 -2.662 -8.528 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -9.229 -1.245 -8.829 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -10.048 -2.948 -11.165 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -11.246 -1.904 -10.427 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -8.445 -1.960 -12.451 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -8.418 -0.218 -12.745 1.00 0.00 H new ATOM 411 N LYS A 30 -8.470 -4.340 -7.206 1.00 0.00 N ATOM 412 CA LYS A 30 -8.123 -4.735 -5.847 1.00 0.00 C ATOM 413 C LYS A 30 -6.707 -5.301 -5.787 1.00 0.00 C ATOM 414 O LYS A 30 -6.036 -5.213 -4.758 1.00 0.00 O ATOM 415 CB LYS A 30 -9.124 -5.769 -5.328 1.00 0.00 C ATOM 416 CG LYS A 30 -10.169 -5.186 -4.390 1.00 0.00 C ATOM 417 CD LYS A 30 -11.181 -6.236 -3.961 1.00 0.00 C ATOM 418 CE LYS A 30 -12.481 -5.599 -3.496 1.00 0.00 C ATOM 419 NZ LYS A 30 -13.216 -6.473 -2.540 1.00 0.00 N ATOM 0 H LYS A 30 -9.278 -4.828 -7.593 1.00 0.00 H new ATOM 0 HA LYS A 30 -8.163 -3.849 -5.214 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -9.627 -6.233 -6.176 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -8.582 -6.559 -4.808 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -9.678 -4.771 -3.510 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -10.685 -4.363 -4.885 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -11.382 -6.910 -4.793 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -10.762 -6.839 -3.156 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -12.267 -4.641 -3.022 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -13.113 -5.393 -4.359 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -14.096 -6.003 -2.247 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -13.443 -7.377 -3.001 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -12.623 -6.649 -1.704 1.00 0.00 H new ATOM 433 N ARG A 31 -6.259 -5.885 -6.894 1.00 0.00 N ATOM 434 CA ARG A 31 -4.924 -6.467 -6.963 1.00 0.00 C ATOM 435 C ARG A 31 -3.888 -5.421 -7.364 1.00 0.00 C ATOM 436 O ARG A 31 -2.822 -5.325 -6.756 1.00 0.00 O ATOM 437 CB ARG A 31 -4.903 -7.628 -7.960 1.00 0.00 C ATOM 438 CG ARG A 31 -3.635 -8.463 -7.895 1.00 0.00 C ATOM 439 CD ARG A 31 -3.436 -9.275 -9.165 1.00 0.00 C ATOM 440 NE ARG A 31 -2.919 -10.613 -8.885 1.00 0.00 N ATOM 441 CZ ARG A 31 -1.645 -10.870 -8.600 1.00 0.00 C ATOM 442 NH1 ARG A 31 -0.755 -9.886 -8.558 1.00 0.00 N ATOM 443 NH2 ARG A 31 -1.258 -12.116 -8.358 1.00 0.00 N ATOM 0 H ARG A 31 -6.801 -5.968 -7.754 1.00 0.00 H new ATOM 0 HA ARG A 31 -4.669 -6.840 -5.971 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -5.762 -8.272 -7.773 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -5.016 -7.231 -8.969 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -2.776 -7.810 -7.741 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -3.683 -9.134 -7.037 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -4.385 -9.357 -9.695 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -2.746 -8.751 -9.826 1.00 0.00 H new ATOM 0 HE ARG A 31 -3.573 -11.395 -8.909 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -1.046 -8.927 -8.745 1.00 0.00 H new ATOM 0 HH12 ARG A 31 0.220 -10.089 -8.339 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -1.937 -12.876 -8.391 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -0.281 -12.313 -8.140 1.00 0.00 H new ATOM 457 N LEU A 32 -4.209 -4.639 -8.390 1.00 0.00 N ATOM 458 CA LEU A 32 -3.306 -3.602 -8.872 1.00 0.00 C ATOM 459 C LEU A 32 -3.016 -2.581 -7.778 1.00 0.00 C ATOM 460 O LEU A 32 -1.893 -2.091 -7.652 1.00 0.00 O ATOM 461 CB LEU A 32 -3.907 -2.906 -10.092 1.00 0.00 C ATOM 462 CG LEU A 32 -3.709 -3.642 -11.417 1.00 0.00 C ATOM 463 CD1 LEU A 32 -4.892 -3.402 -12.343 1.00 0.00 C ATOM 464 CD2 LEU A 32 -2.411 -3.206 -12.079 1.00 0.00 C ATOM 0 H LEU A 32 -5.088 -4.705 -8.903 1.00 0.00 H new ATOM 0 HA LEU A 32 -2.366 -4.075 -9.157 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -4.976 -2.771 -9.925 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -3.469 -1.911 -10.177 1.00 0.00 H new ATOM 0 HG LEU A 32 -3.647 -4.711 -11.213 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -4.733 -3.934 -13.281 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -5.804 -3.765 -11.870 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -4.987 -2.335 -12.542 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -2.286 -3.740 -13.021 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -2.443 -2.134 -12.271 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -1.573 -3.432 -11.420 1.00 0.00 H new ATOM 476 N TYR A 33 -4.035 -2.267 -6.988 1.00 0.00 N ATOM 477 CA TYR A 33 -3.893 -1.307 -5.901 1.00 0.00 C ATOM 478 C TYR A 33 -3.041 -1.884 -4.777 1.00 0.00 C ATOM 479 O TYR A 33 -2.396 -1.147 -4.031 1.00 0.00 O ATOM 480 CB TYR A 33 -5.268 -0.912 -5.361 1.00 0.00 C ATOM 481 CG TYR A 33 -5.223 0.197 -4.334 1.00 0.00 C ATOM 482 CD1 TYR A 33 -4.802 -0.053 -3.034 1.00 0.00 C ATOM 483 CD2 TYR A 33 -5.600 1.492 -4.664 1.00 0.00 C ATOM 484 CE1 TYR A 33 -4.759 0.958 -2.091 1.00 0.00 C ATOM 485 CE2 TYR A 33 -5.560 2.508 -3.729 1.00 0.00 C ATOM 486 CZ TYR A 33 -5.139 2.236 -2.443 1.00 0.00 C ATOM 487 OH TYR A 33 -5.098 3.244 -1.509 1.00 0.00 O ATOM 0 H TYR A 33 -4.970 -2.664 -7.080 1.00 0.00 H new ATOM 0 HA TYR A 33 -3.395 -0.420 -6.293 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -5.899 -0.599 -6.193 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -5.739 -1.788 -4.916 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -4.503 -1.053 -2.755 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -5.930 1.709 -5.669 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -4.430 0.748 -1.084 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -5.857 3.510 -4.003 1.00 0.00 H new ATOM 0 HH TYR A 33 -5.396 4.082 -1.919 1.00 0.00 H new ATOM 497 N GLU A 34 -3.044 -3.208 -4.661 1.00 0.00 N ATOM 498 CA GLU A 34 -2.271 -3.887 -3.628 1.00 0.00 C ATOM 499 C GLU A 34 -0.825 -4.086 -4.071 1.00 0.00 C ATOM 500 O GLU A 34 0.089 -4.116 -3.245 1.00 0.00 O ATOM 501 CB GLU A 34 -2.907 -5.239 -3.293 1.00 0.00 C ATOM 502 CG GLU A 34 -3.851 -5.189 -2.104 1.00 0.00 C ATOM 503 CD GLU A 34 -3.672 -6.368 -1.168 1.00 0.00 C ATOM 504 OE1 GLU A 34 -3.272 -7.450 -1.645 1.00 0.00 O ATOM 505 OE2 GLU A 34 -3.932 -6.208 0.044 1.00 0.00 O ATOM 0 H GLU A 34 -3.573 -3.832 -5.270 1.00 0.00 H new ATOM 0 HA GLU A 34 -2.274 -3.261 -2.736 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -3.453 -5.600 -4.165 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -2.117 -5.962 -3.089 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -3.686 -4.263 -1.552 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -4.880 -5.167 -2.462 1.00 0.00 H new ATOM 512 N GLU A 35 -0.624 -4.224 -5.377 1.00 0.00 N ATOM 513 CA GLU A 35 0.711 -4.423 -5.928 1.00 0.00 C ATOM 514 C GLU A 35 1.626 -3.253 -5.578 1.00 0.00 C ATOM 515 O GLU A 35 2.717 -3.445 -5.042 1.00 0.00 O ATOM 516 CB GLU A 35 0.638 -4.590 -7.448 1.00 0.00 C ATOM 517 CG GLU A 35 0.110 -5.947 -7.884 1.00 0.00 C ATOM 518 CD GLU A 35 1.134 -7.051 -7.721 1.00 0.00 C ATOM 519 OE1 GLU A 35 2.133 -7.051 -8.471 1.00 0.00 O ATOM 520 OE2 GLU A 35 0.939 -7.918 -6.843 1.00 0.00 O ATOM 0 H GLU A 35 -1.369 -4.202 -6.074 1.00 0.00 H new ATOM 0 HA GLU A 35 1.126 -5.330 -5.488 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -0.002 -3.810 -7.861 1.00 0.00 H new ATOM 0 HB3 GLU A 35 1.632 -4.443 -7.870 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -0.778 -6.191 -7.301 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -0.199 -5.894 -8.928 1.00 0.00 H new