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 USER MOD Single : A 29 GLN : amide:sc= -1.52 X(o=-1.5,f=-1.1) 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 -11.606 5.050 -2.357 1.00 0.00 N ATOM 228 CA THR A 18 -11.949 5.070 -0.940 1.00 0.00 C ATOM 229 C THR A 18 -12.602 3.758 -0.520 1.00 0.00 C ATOM 230 O THR A 18 -12.676 2.811 -1.303 1.00 0.00 O ATOM 231 CB THR A 18 -12.889 6.239 -0.640 1.00 0.00 C ATOM 232 OG1 THR A 18 -14.141 6.052 -1.274 1.00 0.00 O ATOM 233 CG2 THR A 18 -12.341 7.578 -1.089 1.00 0.00 C ATOM 0 HA THR A 18 -11.029 5.196 -0.370 1.00 0.00 H new ATOM 0 HB THR A 18 -12.995 6.253 0.445 1.00 0.00 H new ATOM 0 HG1 THR A 18 -14.728 6.809 -1.069 1.00 0.00 H new ATOM 0 HG21 THR A 18 -13.056 8.364 -0.847 1.00 0.00 H new ATOM 0 HG22 THR A 18 -11.399 7.775 -0.578 1.00 0.00 H new ATOM 0 HG23 THR A 18 -12.173 7.560 -2.166 1.00 0.00 H new ATOM 241 N GLU A 19 -13.074 3.707 0.722 1.00 0.00 N ATOM 242 CA GLU A 19 -13.721 2.510 1.247 1.00 0.00 C ATOM 243 C GLU A 19 -14.927 2.125 0.395 1.00 0.00 C ATOM 244 O GLU A 19 -15.085 0.966 0.014 1.00 0.00 O ATOM 245 CB GLU A 19 -14.156 2.735 2.696 1.00 0.00 C ATOM 246 CG GLU A 19 -14.020 1.499 3.570 1.00 0.00 C ATOM 247 CD GLU A 19 -13.482 1.819 4.952 1.00 0.00 C ATOM 248 OE1 GLU A 19 -14.219 2.443 5.745 1.00 0.00 O ATOM 249 OE2 GLU A 19 -12.326 1.445 5.240 1.00 0.00 O ATOM 0 H GLU A 19 -13.020 4.481 1.384 1.00 0.00 H new ATOM 0 HA GLU A 19 -13.000 1.693 1.214 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -13.560 3.541 3.125 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -15.195 3.066 2.708 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -14.993 1.017 3.665 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -13.357 0.785 3.082 1.00 0.00 H new ATOM 256 N GLU A 20 -15.774 3.106 0.101 1.00 0.00 N ATOM 257 CA GLU A 20 -16.966 2.870 -0.706 1.00 0.00 C ATOM 258 C GLU A 20 -16.590 2.387 -2.103 1.00 0.00 C ATOM 259 O GLU A 20 -17.092 1.367 -2.574 1.00 0.00 O ATOM 260 CB GLU A 20 -17.802 4.148 -0.801 1.00 0.00 C ATOM 261 CG GLU A 20 -18.881 4.251 0.264 1.00 0.00 C ATOM 262 CD GLU A 20 -20.275 4.043 -0.295 1.00 0.00 C ATOM 263 OE1 GLU A 20 -20.483 3.044 -1.015 1.00 0.00 O ATOM 264 OE2 GLU A 20 -21.159 4.880 -0.014 1.00 0.00 O ATOM 0 H GLU A 20 -15.657 4.071 0.409 1.00 0.00 H new ATOM 0 HA GLU A 20 -17.557 2.093 -0.221 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -17.141 5.011 -0.721 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -18.269 4.194 -1.785 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -18.691 3.510 1.041 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -18.826 5.231 0.738 1.00 0.00 H new ATOM 271 N GLU A 21 -15.704 3.127 -2.760 1.00 0.00 N ATOM 272 CA GLU A 21 -15.260 2.775 -4.104 1.00 0.00 C ATOM 273 C GLU A 21 -14.550 1.425 -4.107 1.00 0.00 C ATOM 274 O GLU A 21 -14.635 0.670 -5.074 1.00 0.00 O ATOM 275 CB GLU A 21 -14.331 3.859 -4.657 1.00 0.00 C ATOM 276 CG GLU A 21 -14.945 4.665 -5.791 1.00 0.00 C ATOM 277 CD GLU A 21 -13.904 5.391 -6.620 1.00 0.00 C ATOM 278 OE1 GLU A 21 -13.161 6.218 -6.049 1.00 0.00 O ATOM 279 OE2 GLU A 21 -13.833 5.134 -7.840 1.00 0.00 O ATOM 0 H GLU A 21 -15.279 3.974 -2.384 1.00 0.00 H new ATOM 0 HA GLU A 21 -16.140 2.701 -4.744 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -14.055 4.536 -3.849 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -13.411 3.392 -5.010 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -15.518 3.999 -6.436 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -15.646 5.390 -5.378 1.00 0.00 H new ATOM 286 N TRP A 22 -13.850 1.126 -3.017 1.00 0.00 N ATOM 287 CA TRP A 22 -13.123 -0.134 -2.892 1.00 0.00 C ATOM 288 C TRP A 22 -14.048 -1.325 -3.123 1.00 0.00 C ATOM 289 O TRP A 22 -13.615 -2.381 -3.584 1.00 0.00 O ATOM 290 CB TRP A 22 -12.475 -0.237 -1.510 1.00 0.00 C ATOM 291 CG TRP A 22 -11.480 -1.351 -1.402 1.00 0.00 C ATOM 292 CD1 TRP A 22 -11.652 -2.541 -0.756 1.00 0.00 C ATOM 293 CD2 TRP A 22 -10.157 -1.379 -1.950 1.00 0.00 C ATOM 294 NE1 TRP A 22 -10.518 -3.308 -0.871 1.00 0.00 N ATOM 295 CE2 TRP A 22 -9.587 -2.616 -1.599 1.00 0.00 C ATOM 296 CE3 TRP A 22 -9.401 -0.477 -2.705 1.00 0.00 C ATOM 297 CZ2 TRP A 22 -8.295 -2.974 -1.977 1.00 0.00 C ATOM 298 CZ3 TRP A 22 -8.119 -0.834 -3.080 1.00 0.00 C ATOM 299 CH2 TRP A 22 -7.578 -2.074 -2.716 1.00 0.00 C ATOM 0 H TRP A 22 -13.770 1.740 -2.206 1.00 0.00 H new ATOM 0 HA TRP A 22 -12.344 -0.151 -3.654 1.00 0.00 H new ATOM 0 HB2 TRP A 22 -11.980 0.706 -1.277 1.00 0.00 H new ATOM 0 HB3 TRP A 22 -13.254 -0.381 -0.761 1.00 0.00 H new ATOM 0 HD1 TRP A 22 -12.548 -2.836 -0.231 1.00 0.00 H new ATOM 0 HE1 TRP A 22 -10.390 -4.241 -0.478 1.00 0.00 H new ATOM 0 HE3 TRP A 22 -9.811 0.481 -2.990 1.00 0.00 H new ATOM 0 HZ2 TRP A 22 -7.874 -3.928 -1.696 1.00 0.00 H new ATOM 0 HZ3 TRP A 22 -7.525 -0.146 -3.663 1.00 0.00 H new ATOM 0 HH2 TRP A 22 -6.574 -2.324 -3.025 1.00 0.00 H new ATOM 310 N ASP A 23 -15.325 -1.149 -2.798 1.00 0.00 N ATOM 311 CA ASP A 23 -16.312 -2.210 -2.969 1.00 0.00 C ATOM 312 C ASP A 23 -16.881 -2.210 -4.387 1.00 0.00 C ATOM 313 O ASP A 23 -17.419 -3.218 -4.846 1.00 0.00 O ATOM 314 CB ASP A 23 -17.445 -2.046 -1.955 1.00 0.00 C ATOM 315 CG ASP A 23 -17.034 -2.466 -0.557 1.00 0.00 C ATOM 316 OD1 ASP A 23 -16.119 -3.307 -0.435 1.00 0.00 O ATOM 317 OD2 ASP A 23 -17.627 -1.954 0.415 1.00 0.00 O ATOM 0 H ASP A 23 -15.701 -0.282 -2.415 1.00 0.00 H new ATOM 0 HA ASP A 23 -15.813 -3.164 -2.800 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -17.767 -1.005 -1.939 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -18.302 -2.640 -2.273 1.00 0.00 H new ATOM 322 N LEU A 24 -16.761 -1.078 -5.075 1.00 0.00 N ATOM 323 CA LEU A 24 -17.267 -0.956 -6.437 1.00 0.00 C ATOM 324 C LEU A 24 -16.173 -1.241 -7.463 1.00 0.00 C ATOM 325 O LEU A 24 -16.281 -0.846 -8.624 1.00 0.00 O ATOM 326 CB LEU A 24 -17.840 0.444 -6.666 1.00 0.00 C ATOM 327 CG LEU A 24 -18.626 1.023 -5.488 1.00 0.00 C ATOM 328 CD1 LEU A 24 -18.555 2.542 -5.492 1.00 0.00 C ATOM 329 CD2 LEU A 24 -20.072 0.556 -5.531 1.00 0.00 C ATOM 0 H LEU A 24 -16.318 -0.234 -4.712 1.00 0.00 H new ATOM 0 HA LEU A 24 -18.057 -1.695 -6.566 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -17.020 1.121 -6.904 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -18.492 0.415 -7.539 1.00 0.00 H new ATOM 0 HG LEU A 24 -18.175 0.662 -4.564 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -19.120 2.935 -4.647 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -17.515 2.858 -5.411 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -18.979 2.924 -6.421 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -20.616 0.978 -4.686 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -20.534 0.887 -6.461 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -20.105 -0.532 -5.477 1.00 0.00 H new ATOM 341 N LEU A 25 -15.119 -1.930 -7.032 1.00 0.00 N ATOM 342 CA LEU A 25 -14.011 -2.264 -7.920 1.00 0.00 C ATOM 343 C LEU A 25 -13.909 -3.773 -8.120 1.00 0.00 C ATOM 344 O LEU A 25 -14.479 -4.551 -7.355 1.00 0.00 O ATOM 345 CB LEU A 25 -12.696 -1.722 -7.357 1.00 0.00 C ATOM 346 CG LEU A 25 -12.587 -0.197 -7.318 1.00 0.00 C ATOM 347 CD1 LEU A 25 -11.456 0.234 -6.397 1.00 0.00 C ATOM 348 CD2 LEU A 25 -12.377 0.357 -8.720 1.00 0.00 C ATOM 0 H LEU A 25 -15.010 -2.267 -6.075 1.00 0.00 H new ATOM 0 HA LEU A 25 -14.202 -1.800 -8.888 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -12.566 -2.106 -6.345 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -11.873 -2.114 -7.955 1.00 0.00 H new ATOM 0 HG LEU A 25 -13.520 0.206 -6.925 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -11.394 1.322 -6.382 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -11.648 -0.132 -5.389 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -10.514 -0.178 -6.759 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -12.302 1.443 -8.674 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -11.458 -0.053 -9.140 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -13.220 0.078 -9.352 1.00 0.00 H new ATOM 360 N ASP A 26 -13.178 -4.179 -9.154 1.00 0.00 N ATOM 361 CA ASP A 26 -13.001 -5.595 -9.456 1.00 0.00 C ATOM 362 C ASP A 26 -11.760 -6.151 -8.767 1.00 0.00 C ATOM 363 O ASP A 26 -10.985 -5.406 -8.166 1.00 0.00 O ATOM 364 CB ASP A 26 -12.896 -5.805 -10.968 1.00 0.00 C ATOM 365 CG ASP A 26 -14.247 -5.753 -11.654 1.00 0.00 C ATOM 366 OD1 ASP A 26 -15.192 -6.399 -11.155 1.00 0.00 O ATOM 367 OD2 ASP A 26 -14.360 -5.067 -12.692 1.00 0.00 O ATOM 0 H ASP A 26 -12.699 -3.548 -9.796 1.00 0.00 H new ATOM 0 HA ASP A 26 -13.872 -6.131 -9.079 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -12.246 -5.041 -11.394 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -12.428 -6.769 -11.167 1.00 0.00 H new ATOM 372 N SER A 27 -11.577 -7.465 -8.858 1.00 0.00 N ATOM 373 CA SER A 27 -10.429 -8.121 -8.243 1.00 0.00 C ATOM 374 C SER A 27 -9.122 -7.572 -8.805 1.00 0.00 C ATOM 375 O SER A 27 -8.162 -7.351 -8.068 1.00 0.00 O ATOM 376 CB SER A 27 -10.499 -9.633 -8.468 1.00 0.00 C ATOM 377 OG SER A 27 -9.329 -10.275 -7.992 1.00 0.00 O ATOM 0 H SER A 27 -12.209 -8.096 -9.351 1.00 0.00 H new ATOM 0 HA SER A 27 -10.456 -7.917 -7.173 1.00 0.00 H new ATOM 0 HB2 SER A 27 -11.373 -10.039 -7.959 1.00 0.00 H new ATOM 0 HB3 SER A 27 -10.624 -9.840 -9.531 1.00 0.00 H new ATOM 0 HG SER A 27 -9.400 -11.240 -8.146 1.00 0.00 H new ATOM 383 N SER A 28 -9.094 -7.352 -10.116 1.00 0.00 N ATOM 384 CA SER A 28 -7.906 -6.826 -10.777 1.00 0.00 C ATOM 385 C SER A 28 -7.544 -5.450 -10.227 1.00 0.00 C ATOM 386 O SER A 28 -6.376 -5.067 -10.202 1.00 0.00 O ATOM 387 CB SER A 28 -8.129 -6.743 -12.288 1.00 0.00 C ATOM 388 OG SER A 28 -6.934 -6.389 -12.962 1.00 0.00 O ATOM 0 H SER A 28 -9.880 -7.530 -10.741 1.00 0.00 H new ATOM 0 HA SER A 28 -7.079 -7.507 -10.578 1.00 0.00 H new ATOM 0 HB2 SER A 28 -8.488 -7.703 -12.659 1.00 0.00 H new ATOM 0 HB3 SER A 28 -8.904 -6.007 -12.504 1.00 0.00 H new ATOM 0 HG SER A 28 -7.103 -6.344 -13.926 1.00 0.00 H new ATOM 394 N GLN A 29 -8.558 -4.711 -9.787 1.00 0.00 N ATOM 395 CA GLN A 29 -8.350 -3.378 -9.235 1.00 0.00 C ATOM 396 C GLN A 29 -7.894 -3.458 -7.782 1.00 0.00 C ATOM 397 O GLN A 29 -6.979 -2.746 -7.368 1.00 0.00 O ATOM 398 CB GLN A 29 -9.638 -2.560 -9.332 1.00 0.00 C ATOM 399 CG GLN A 29 -10.145 -2.387 -10.756 1.00 0.00 C ATOM 400 CD GLN A 29 -10.234 -0.931 -11.173 1.00 0.00 C ATOM 401 OE1 GLN A 29 -11.201 -0.515 -11.812 1.00 0.00 O ATOM 402 NE2 GLN A 29 -9.223 -0.149 -10.814 1.00 0.00 N ATOM 0 H GLN A 29 -9.532 -5.014 -9.802 1.00 0.00 H new ATOM 0 HA GLN A 29 -7.569 -2.887 -9.816 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -10.412 -3.044 -8.736 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -9.468 -1.576 -8.894 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -9.482 -2.917 -11.440 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -11.129 -2.847 -10.845 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -8.442 -0.536 -10.285 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -9.228 0.839 -11.067 1.00 0.00 H new ATOM 411 N LYS A 30 -8.539 -4.330 -7.013 1.00 0.00 N ATOM 412 CA LYS A 30 -8.201 -4.507 -5.606 1.00 0.00 C ATOM 413 C LYS A 30 -6.730 -4.876 -5.438 1.00 0.00 C ATOM 414 O LYS A 30 -6.060 -4.395 -4.524 1.00 0.00 O ATOM 415 CB LYS A 30 -9.088 -5.587 -4.980 1.00 0.00 C ATOM 416 CG LYS A 30 -9.911 -5.090 -3.804 1.00 0.00 C ATOM 417 CD LYS A 30 -11.089 -6.008 -3.520 1.00 0.00 C ATOM 418 CE LYS A 30 -12.315 -5.223 -3.079 1.00 0.00 C ATOM 419 NZ LYS A 30 -12.892 -5.761 -1.815 1.00 0.00 N ATOM 0 H LYS A 30 -9.299 -4.925 -7.342 1.00 0.00 H new ATOM 0 HA LYS A 30 -8.376 -3.561 -5.094 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -9.760 -5.981 -5.743 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -8.460 -6.415 -4.650 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -9.279 -5.023 -2.919 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -10.275 -4.084 -4.013 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -11.327 -6.584 -4.415 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -10.815 -6.723 -2.744 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -12.045 -4.176 -2.939 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -13.069 -5.255 -3.865 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -13.726 -5.200 -1.547 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -13.173 -6.752 -1.956 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -12.181 -5.707 -1.058 1.00 0.00 H new ATOM 433 N ARG A 31 -6.234 -5.731 -6.325 1.00 0.00 N ATOM 434 CA ARG A 31 -4.842 -6.162 -6.273 1.00 0.00 C ATOM 435 C ARG A 31 -3.920 -5.090 -6.845 1.00 0.00 C ATOM 436 O ARG A 31 -2.790 -4.920 -6.386 1.00 0.00 O ATOM 437 CB ARG A 31 -4.659 -7.472 -7.042 1.00 0.00 C ATOM 438 CG ARG A 31 -5.290 -7.456 -8.424 1.00 0.00 C ATOM 439 CD ARG A 31 -4.286 -7.831 -9.503 1.00 0.00 C ATOM 440 NE ARG A 31 -4.111 -9.278 -9.608 1.00 0.00 N ATOM 441 CZ ARG A 31 -3.064 -9.858 -10.190 1.00 0.00 C ATOM 442 NH1 ARG A 31 -2.096 -9.120 -10.720 1.00 0.00 N ATOM 443 NH2 ARG A 31 -2.983 -11.181 -10.241 1.00 0.00 N ATOM 0 H ARG A 31 -6.774 -6.139 -7.088 1.00 0.00 H new ATOM 0 HA ARG A 31 -4.578 -6.325 -5.228 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -3.594 -7.681 -7.140 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -5.092 -8.288 -6.463 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -6.129 -8.151 -8.449 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -5.692 -6.464 -8.629 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -4.620 -7.436 -10.462 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -3.326 -7.365 -9.283 1.00 0.00 H new ATOM 0 HE ARG A 31 -4.834 -9.879 -9.212 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -2.152 -8.102 -10.683 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -1.296 -9.571 -11.165 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -3.723 -11.753 -9.834 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -2.181 -11.626 -10.687 1.00 0.00 H new ATOM 457 N LEU A 32 -4.410 -4.367 -7.848 1.00 0.00 N ATOM 458 CA LEU A 32 -3.628 -3.310 -8.478 1.00 0.00 C ATOM 459 C LEU A 32 -3.276 -2.223 -7.470 1.00 0.00 C ATOM 460 O LEU A 32 -2.148 -1.730 -7.438 1.00 0.00 O ATOM 461 CB LEU A 32 -4.400 -2.704 -9.652 1.00 0.00 C ATOM 462 CG LEU A 32 -4.189 -3.405 -10.993 1.00 0.00 C ATOM 463 CD1 LEU A 32 -5.380 -3.174 -11.910 1.00 0.00 C ATOM 464 CD2 LEU A 32 -2.906 -2.923 -11.651 1.00 0.00 C ATOM 0 H LEU A 32 -5.343 -4.494 -8.241 1.00 0.00 H new ATOM 0 HA LEU A 32 -2.703 -3.749 -8.851 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -5.464 -2.719 -9.414 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -4.111 -1.658 -9.756 1.00 0.00 H new ATOM 0 HG LEU A 32 -4.100 -4.476 -10.811 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -5.211 -3.681 -12.860 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -6.281 -3.570 -11.442 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -5.502 -2.105 -12.086 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -2.772 -3.433 -12.605 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -2.965 -1.848 -11.820 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -2.059 -3.142 -11.001 1.00 0.00 H new ATOM 476 N TYR A 33 -4.248 -1.860 -6.644 1.00 0.00 N ATOM 477 CA TYR A 33 -4.046 -0.836 -5.626 1.00 0.00 C ATOM 478 C TYR A 33 -3.173 -1.363 -4.492 1.00 0.00 C ATOM 479 O TYR A 33 -2.547 -0.591 -3.767 1.00 0.00 O ATOM 480 CB TYR A 33 -5.392 -0.365 -5.073 1.00 0.00 C ATOM 481 CG TYR A 33 -5.305 0.916 -4.273 1.00 0.00 C ATOM 482 CD1 TYR A 33 -4.788 0.918 -2.984 1.00 0.00 C ATOM 483 CD2 TYR A 33 -5.738 2.122 -4.809 1.00 0.00 C ATOM 484 CE1 TYR A 33 -4.707 2.087 -2.249 1.00 0.00 C ATOM 485 CE2 TYR A 33 -5.659 3.294 -4.082 1.00 0.00 C ATOM 486 CZ TYR A 33 -5.143 3.271 -2.803 1.00 0.00 C ATOM 487 OH TYR A 33 -5.064 4.437 -2.076 1.00 0.00 O ATOM 0 H TYR A 33 -5.186 -2.260 -6.659 1.00 0.00 H new ATOM 0 HA TYR A 33 -3.537 0.009 -6.090 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -6.085 -0.219 -5.902 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -5.810 -1.149 -4.442 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -4.444 -0.008 -2.548 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -6.143 2.144 -5.810 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -4.304 2.072 -1.247 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -6.000 4.224 -4.513 1.00 0.00 H new ATOM 0 HH TYR A 33 -5.412 5.181 -2.611 1.00 0.00 H new ATOM 497 N GLU A 34 -3.135 -2.685 -4.344 1.00 0.00 N ATOM 498 CA GLU A 34 -2.338 -3.315 -3.299 1.00 0.00 C ATOM 499 C GLU A 34 -0.907 -3.553 -3.772 1.00 0.00 C ATOM 500 O GLU A 34 0.024 -3.593 -2.967 1.00 0.00 O ATOM 501 CB GLU A 34 -2.974 -4.639 -2.874 1.00 0.00 C ATOM 502 CG GLU A 34 -3.940 -4.503 -1.708 1.00 0.00 C ATOM 503 CD GLU A 34 -4.293 -5.839 -1.083 1.00 0.00 C ATOM 504 OE1 GLU A 34 -4.426 -6.828 -1.835 1.00 0.00 O ATOM 505 OE2 GLU A 34 -4.436 -5.896 0.156 1.00 0.00 O ATOM 0 H GLU A 34 -3.647 -3.339 -4.935 1.00 0.00 H new ATOM 0 HA GLU A 34 -2.310 -2.641 -2.443 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -3.503 -5.068 -3.725 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -2.185 -5.341 -2.602 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -3.499 -3.857 -0.949 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -4.852 -4.015 -2.052 1.00 0.00 H new ATOM 512 N GLU A 35 -0.738 -3.712 -5.081 1.00 0.00 N ATOM 513 CA GLU A 35 0.581 -3.946 -5.659 1.00 0.00 C ATOM 514 C GLU A 35 1.544 -2.818 -5.300 1.00 0.00 C ATOM 515 O GLU A 35 2.677 -3.064 -4.887 1.00 0.00 O ATOM 516 CB GLU A 35 0.479 -4.078 -7.180 1.00 0.00 C ATOM 517 CG GLU A 35 0.122 -5.480 -7.646 1.00 0.00 C ATOM 518 CD GLU A 35 1.343 -6.299 -8.015 1.00 0.00 C ATOM 519 OE1 GLU A 35 2.254 -6.420 -7.170 1.00 0.00 O ATOM 520 OE2 GLU A 35 1.386 -6.822 -9.149 1.00 0.00 O ATOM 0 H GLU A 35 -1.497 -3.683 -5.761 1.00 0.00 H new ATOM 0 HA GLU A 35 0.969 -4.876 -5.244 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -0.273 -3.379 -7.547 1.00 0.00 H new ATOM 0 HB3 GLU A 35 1.430 -3.787 -7.626 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -0.430 -5.992 -6.857 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -0.541 -5.415 -8.508 1.00 0.00 H new