USER MOD reduce.3.24.130724 H: found=0, std=0, add=271, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 266 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 18 CYS SG : rot -8:sc= 0.387 USER MOD Set 1.2: A 21 CYS SG : rot 73:sc= 0.202 USER MOD Set 1.3: A 40 HIS : no HE2:sc= -2.62 X(o=-5.1,f=-5.6!) USER MOD Set 1.4: A 43 CYS SG : rot 80:sc= -3.08 USER MOD Set 2.1: A 32 CYS SG : rot 180:sc= 0 USER MOD Set 2.2: A 35 CYS SG : rot 180:sc= 0 USER MOD Single : A 17 MET CE :methyl -129:sc= -0.223 (180deg=-2.04!) USER MOD Single : A 25 THR OG1 : rot 180:sc= -0.475 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 47 MET CE :methyl -142:sc= 0 (180deg=-0.0929) USER MOD Single : A 49 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 191 N GLU A 16 -7.022 -7.340 1.669 1.00 0.00 N ATOM 192 CA GLU A 16 -6.140 -6.194 1.494 1.00 0.00 C ATOM 193 C GLU A 16 -6.702 -4.961 2.195 1.00 0.00 C ATOM 194 O GLU A 16 -6.870 -3.907 1.583 1.00 0.00 O ATOM 195 CB GLU A 16 -5.939 -5.900 0.006 1.00 0.00 C ATOM 196 CG GLU A 16 -4.956 -6.839 -0.674 1.00 0.00 C ATOM 197 CD GLU A 16 -5.570 -8.185 -1.006 1.00 0.00 C ATOM 198 OE1 GLU A 16 -6.788 -8.231 -1.274 1.00 0.00 O ATOM 199 OE2 GLU A 16 -4.830 -9.191 -0.998 1.00 0.00 O ATOM 0 HA GLU A 16 -5.177 -6.438 1.943 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -6.901 -5.966 -0.502 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -5.587 -4.875 -0.109 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -4.590 -6.375 -1.590 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -4.093 -6.988 -0.025 1.00 0.00 H new ATOM 206 N MET A 17 -6.993 -5.103 3.485 1.00 0.00 N ATOM 207 CA MET A 17 -7.537 -4.001 4.270 1.00 0.00 C ATOM 208 C MET A 17 -6.546 -3.557 5.342 1.00 0.00 C ATOM 209 O MET A 17 -6.164 -4.341 6.212 1.00 0.00 O ATOM 210 CB MET A 17 -8.858 -4.414 4.921 1.00 0.00 C ATOM 211 CG MET A 17 -10.065 -4.229 4.015 1.00 0.00 C ATOM 212 SD MET A 17 -11.627 -4.337 4.909 1.00 0.00 S ATOM 213 CE MET A 17 -12.602 -3.113 4.037 1.00 0.00 C ATOM 0 H MET A 17 -6.861 -5.969 4.008 1.00 0.00 H new ATOM 0 HA MET A 17 -7.718 -3.163 3.597 1.00 0.00 H new ATOM 0 HB2 MET A 17 -8.795 -5.460 5.220 1.00 0.00 H new ATOM 0 HB3 MET A 17 -9.004 -3.831 5.830 1.00 0.00 H new ATOM 0 HG2 MET A 17 -9.999 -3.259 3.522 1.00 0.00 H new ATOM 0 HG3 MET A 17 -10.046 -4.987 3.232 1.00 0.00 H new ATOM 0 HE1 MET A 17 -13.051 -2.427 4.755 1.00 0.00 H new ATOM 0 HE2 MET A 17 -11.960 -2.556 3.354 1.00 0.00 H new ATOM 0 HE3 MET A 17 -13.389 -3.611 3.470 1.00 0.00 H new ATOM 223 N CYS A 18 -6.134 -2.296 5.274 1.00 0.00 N ATOM 224 CA CYS A 18 -5.188 -1.748 6.238 1.00 0.00 C ATOM 225 C CYS A 18 -5.406 -2.355 7.621 1.00 0.00 C ATOM 226 O CYS A 18 -6.542 -2.561 8.047 1.00 0.00 O ATOM 227 CB CYS A 18 -5.324 -0.226 6.309 1.00 0.00 C ATOM 228 SG CYS A 18 -3.997 0.597 7.248 1.00 0.00 S ATOM 0 H CYS A 18 -6.441 -1.634 4.561 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.181 -2.001 5.905 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -5.339 0.174 5.295 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -6.283 0.021 6.764 1.00 0.00 H new ATOM 0 HG CYS A 18 -3.260 -0.299 7.834 1.00 0.00 H new ATOM 233 N ASP A 19 -4.310 -2.636 8.317 1.00 0.00 N ATOM 234 CA ASP A 19 -4.381 -3.218 9.652 1.00 0.00 C ATOM 235 C ASP A 19 -4.627 -2.140 10.704 1.00 0.00 C ATOM 236 O ASP A 19 -4.789 -2.436 11.887 1.00 0.00 O ATOM 237 CB ASP A 19 -3.090 -3.974 9.973 1.00 0.00 C ATOM 238 CG ASP A 19 -1.858 -3.261 9.451 1.00 0.00 C ATOM 239 OD1 ASP A 19 -1.927 -2.032 9.245 1.00 0.00 O ATOM 240 OD2 ASP A 19 -0.825 -3.933 9.249 1.00 0.00 O ATOM 0 H ASP A 19 -3.362 -2.470 7.979 1.00 0.00 H new ATOM 0 HA ASP A 19 -5.217 -3.917 9.671 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -3.004 -4.099 11.052 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -3.140 -4.973 9.539 1.00 0.00 H new ATOM 245 N VAL A 20 -4.652 -0.885 10.262 1.00 0.00 N ATOM 246 CA VAL A 20 -4.878 0.238 11.163 1.00 0.00 C ATOM 247 C VAL A 20 -6.141 1.003 10.782 1.00 0.00 C ATOM 248 O VAL A 20 -6.659 1.798 11.567 1.00 0.00 O ATOM 249 CB VAL A 20 -3.682 1.209 11.161 1.00 0.00 C ATOM 250 CG1 VAL A 20 -4.035 2.492 11.898 1.00 0.00 C ATOM 251 CG2 VAL A 20 -2.459 0.549 11.778 1.00 0.00 C ATOM 0 H VAL A 20 -4.518 -0.622 9.286 1.00 0.00 H new ATOM 0 HA VAL A 20 -4.997 -0.178 12.164 1.00 0.00 H new ATOM 0 HB VAL A 20 -3.446 1.465 10.128 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -3.178 3.166 11.886 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -4.881 2.973 11.407 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -4.299 2.258 12.929 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -1.624 1.249 11.768 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -2.680 0.262 12.806 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -2.195 -0.338 11.203 1.00 0.00 H new ATOM 261 N CYS A 21 -6.633 0.755 9.573 1.00 0.00 N ATOM 262 CA CYS A 21 -7.836 1.421 9.087 1.00 0.00 C ATOM 263 C CYS A 21 -8.866 0.400 8.610 1.00 0.00 C ATOM 264 O CYS A 21 -10.068 0.666 8.621 1.00 0.00 O ATOM 265 CB CYS A 21 -7.488 2.381 7.947 1.00 0.00 C ATOM 266 SG CYS A 21 -6.281 3.667 8.402 1.00 0.00 S ATOM 0 H CYS A 21 -6.218 0.098 8.912 1.00 0.00 H new ATOM 0 HA CYS A 21 -8.266 1.989 9.912 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -7.092 1.806 7.110 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -8.402 2.862 7.599 1.00 0.00 H new ATOM 0 HG CYS A 21 -5.099 3.135 8.508 1.00 0.00 H new ATOM 271 N GLU A 22 -8.386 -0.767 8.192 1.00 0.00 N ATOM 272 CA GLU A 22 -9.266 -1.826 7.712 1.00 0.00 C ATOM 273 C GLU A 22 -10.111 -1.340 6.538 1.00 0.00 C ATOM 274 O GLU A 22 -11.285 -1.690 6.417 1.00 0.00 O ATOM 275 CB GLU A 22 -10.175 -2.316 8.841 1.00 0.00 C ATOM 276 CG GLU A 22 -9.419 -2.759 10.082 1.00 0.00 C ATOM 277 CD GLU A 22 -9.073 -4.235 10.059 1.00 0.00 C ATOM 278 OE1 GLU A 22 -9.966 -5.050 9.746 1.00 0.00 O ATOM 279 OE2 GLU A 22 -7.908 -4.575 10.355 1.00 0.00 O ATOM 0 H GLU A 22 -7.394 -1.003 8.176 1.00 0.00 H new ATOM 0 HA GLU A 22 -8.644 -2.654 7.372 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -10.866 -1.518 9.112 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -10.777 -3.148 8.476 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -8.502 -2.176 10.172 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -10.021 -2.545 10.965 1.00 0.00 H new ATOM 286 N VAL A 23 -9.504 -0.531 5.675 1.00 0.00 N ATOM 287 CA VAL A 23 -10.200 0.002 4.509 1.00 0.00 C ATOM 288 C VAL A 23 -9.285 0.033 3.290 1.00 0.00 C ATOM 289 O VAL A 23 -8.073 0.205 3.415 1.00 0.00 O ATOM 290 CB VAL A 23 -10.731 1.424 4.775 1.00 0.00 C ATOM 291 CG1 VAL A 23 -11.770 1.407 5.885 1.00 0.00 C ATOM 292 CG2 VAL A 23 -9.585 2.363 5.120 1.00 0.00 C ATOM 0 H VAL A 23 -8.533 -0.231 5.761 1.00 0.00 H new ATOM 0 HA VAL A 23 -11.042 -0.662 4.311 1.00 0.00 H new ATOM 0 HB VAL A 23 -11.211 1.790 3.867 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -12.133 2.420 6.059 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -12.603 0.767 5.594 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -11.319 1.021 6.799 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -9.977 3.363 5.305 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -9.075 2.002 6.013 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -8.880 2.398 4.289 1.00 0.00 H new ATOM 302 N TRP A 24 -9.875 -0.135 2.112 1.00 0.00 N ATOM 303 CA TRP A 24 -9.112 -0.126 0.868 1.00 0.00 C ATOM 304 C TRP A 24 -9.573 1.005 -0.044 1.00 0.00 C ATOM 305 O TRP A 24 -10.424 1.812 0.331 1.00 0.00 O ATOM 306 CB TRP A 24 -9.255 -1.469 0.149 1.00 0.00 C ATOM 307 CG TRP A 24 -10.475 -1.552 -0.717 1.00 0.00 C ATOM 308 CD1 TRP A 24 -11.755 -1.797 -0.307 1.00 0.00 C ATOM 309 CD2 TRP A 24 -10.530 -1.393 -2.138 1.00 0.00 C ATOM 310 NE1 TRP A 24 -12.601 -1.800 -1.390 1.00 0.00 N ATOM 311 CE2 TRP A 24 -11.875 -1.553 -2.524 1.00 0.00 C ATOM 312 CE3 TRP A 24 -9.573 -1.128 -3.123 1.00 0.00 C ATOM 313 CZ2 TRP A 24 -12.284 -1.459 -3.851 1.00 0.00 C ATOM 314 CZ3 TRP A 24 -9.981 -1.035 -4.439 1.00 0.00 C ATOM 315 CH2 TRP A 24 -11.327 -1.199 -4.794 1.00 0.00 C ATOM 0 H TRP A 24 -10.878 -0.279 1.992 1.00 0.00 H new ATOM 0 HA TRP A 24 -8.063 0.036 1.114 1.00 0.00 H new ATOM 0 HB2 TRP A 24 -8.370 -1.641 -0.464 1.00 0.00 H new ATOM 0 HB3 TRP A 24 -9.289 -2.268 0.890 1.00 0.00 H new ATOM 0 HD1 TRP A 24 -12.057 -1.964 0.716 1.00 0.00 H new ATOM 0 HE1 TRP A 24 -13.608 -1.960 -1.355 1.00 0.00 H new ATOM 0 HE3 TRP A 24 -8.534 -0.998 -2.859 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 -13.320 -1.587 -4.127 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 -9.250 -0.832 -5.208 1.00 0.00 H new ATOM 0 HH2 TRP A 24 -11.614 -1.119 -5.832 1.00 0.00 H new ATOM 326 N THR A 25 -9.006 1.058 -1.246 1.00 0.00 N ATOM 327 CA THR A 25 -9.358 2.090 -2.212 1.00 0.00 C ATOM 328 C THR A 25 -9.025 1.651 -3.634 1.00 0.00 C ATOM 329 O THR A 25 -8.067 0.911 -3.855 1.00 0.00 O ATOM 330 CB THR A 25 -8.628 3.413 -1.912 1.00 0.00 C ATOM 331 OG1 THR A 25 -8.673 3.690 -0.508 1.00 0.00 O ATOM 332 CG2 THR A 25 -9.257 4.565 -2.681 1.00 0.00 C ATOM 0 H THR A 25 -8.301 0.397 -1.573 1.00 0.00 H new ATOM 0 HA THR A 25 -10.433 2.248 -2.126 1.00 0.00 H new ATOM 0 HB THR A 25 -7.590 3.309 -2.229 1.00 0.00 H new ATOM 0 HG1 THR A 25 -8.205 4.532 -0.325 1.00 0.00 H new ATOM 0 HG21 THR A 25 -8.725 5.488 -2.453 1.00 0.00 H new ATOM 0 HG22 THR A 25 -9.195 4.365 -3.751 1.00 0.00 H new ATOM 0 HG23 THR A 25 -10.303 4.668 -2.391 1.00 0.00 H new ATOM 340 N ALA A 26 -9.822 2.111 -4.592 1.00 0.00 N ATOM 341 CA ALA A 26 -9.610 1.766 -5.992 1.00 0.00 C ATOM 342 C ALA A 26 -8.124 1.759 -6.337 1.00 0.00 C ATOM 343 O ALA A 26 -7.577 0.732 -6.737 1.00 0.00 O ATOM 344 CB ALA A 26 -10.357 2.738 -6.895 1.00 0.00 C ATOM 0 H ALA A 26 -10.620 2.723 -4.424 1.00 0.00 H new ATOM 0 HA ALA A 26 -10.000 0.761 -6.155 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -10.189 2.468 -7.938 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -11.424 2.692 -6.675 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -9.993 3.750 -6.719 1.00 0.00 H new ATOM 350 N GLU A 27 -7.479 2.910 -6.178 1.00 0.00 N ATOM 351 CA GLU A 27 -6.056 3.034 -6.474 1.00 0.00 C ATOM 352 C GLU A 27 -5.250 1.981 -5.721 1.00 0.00 C ATOM 353 O GLU A 27 -5.798 1.213 -4.930 1.00 0.00 O ATOM 354 CB GLU A 27 -5.557 4.433 -6.108 1.00 0.00 C ATOM 355 CG GLU A 27 -5.623 4.733 -4.619 1.00 0.00 C ATOM 356 CD GLU A 27 -5.587 6.220 -4.321 1.00 0.00 C ATOM 357 OE1 GLU A 27 -6.667 6.844 -4.281 1.00 0.00 O ATOM 358 OE2 GLU A 27 -4.477 6.759 -4.128 1.00 0.00 O ATOM 0 H GLU A 27 -7.918 3.769 -5.846 1.00 0.00 H new ATOM 0 HA GLU A 27 -5.918 2.875 -7.543 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -4.527 4.542 -6.447 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -6.150 5.173 -6.646 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -6.537 4.306 -4.206 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -4.788 4.245 -4.117 1.00 0.00 H new ATOM 365 N SER A 28 -3.945 1.952 -5.972 1.00 0.00 N ATOM 366 CA SER A 28 -3.062 0.990 -5.321 1.00 0.00 C ATOM 367 C SER A 28 -2.946 1.282 -3.828 1.00 0.00 C ATOM 368 O SER A 28 -2.847 2.439 -3.416 1.00 0.00 O ATOM 369 CB SER A 28 -1.676 1.020 -5.967 1.00 0.00 C ATOM 370 OG SER A 28 -1.609 0.137 -7.073 1.00 0.00 O ATOM 0 H SER A 28 -3.475 2.583 -6.621 1.00 0.00 H new ATOM 0 HA SER A 28 -3.492 -0.004 -5.447 1.00 0.00 H new ATOM 0 HB2 SER A 28 -1.445 2.034 -6.293 1.00 0.00 H new ATOM 0 HB3 SER A 28 -0.922 0.743 -5.230 1.00 0.00 H new ATOM 0 HG SER A 28 -0.713 0.176 -7.469 1.00 0.00 H new ATOM 376 N LEU A 29 -2.960 0.227 -3.022 1.00 0.00 N ATOM 377 CA LEU A 29 -2.856 0.368 -1.574 1.00 0.00 C ATOM 378 C LEU A 29 -1.409 0.223 -1.115 1.00 0.00 C ATOM 379 O LEU A 29 -0.649 -0.572 -1.668 1.00 0.00 O ATOM 380 CB LEU A 29 -3.733 -0.674 -0.876 1.00 0.00 C ATOM 381 CG LEU A 29 -3.762 -0.612 0.651 1.00 0.00 C ATOM 382 CD1 LEU A 29 -4.055 0.804 1.123 1.00 0.00 C ATOM 383 CD2 LEU A 29 -4.793 -1.584 1.204 1.00 0.00 C ATOM 0 H LEU A 29 -3.042 -0.736 -3.347 1.00 0.00 H new ATOM 0 HA LEU A 29 -3.204 1.365 -1.305 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -4.753 -0.566 -1.244 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -3.391 -1.665 -1.173 1.00 0.00 H new ATOM 0 HG LEU A 29 -2.780 -0.902 1.026 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -4.072 0.828 2.213 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -3.280 1.477 0.757 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -5.024 1.123 0.738 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -4.800 -1.527 2.292 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -5.780 -1.325 0.821 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -4.539 -2.598 0.896 1.00 0.00 H new ATOM 395 N PHE A 30 -1.037 0.992 -0.097 1.00 0.00 N ATOM 396 CA PHE A 30 0.319 0.948 0.437 1.00 0.00 C ATOM 397 C PHE A 30 0.423 -0.068 1.571 1.00 0.00 C ATOM 398 O PHE A 30 -0.555 -0.378 2.253 1.00 0.00 O ATOM 399 CB PHE A 30 0.739 2.332 0.937 1.00 0.00 C ATOM 400 CG PHE A 30 1.103 3.283 -0.167 1.00 0.00 C ATOM 401 CD1 PHE A 30 0.283 3.426 -1.275 1.00 0.00 C ATOM 402 CD2 PHE A 30 2.266 4.033 -0.097 1.00 0.00 C ATOM 403 CE1 PHE A 30 0.617 4.300 -2.292 1.00 0.00 C ATOM 404 CE2 PHE A 30 2.605 4.908 -1.111 1.00 0.00 C ATOM 405 CZ PHE A 30 1.779 5.043 -2.210 1.00 0.00 C ATOM 0 H PHE A 30 -1.655 1.653 0.374 1.00 0.00 H new ATOM 0 HA PHE A 30 0.989 0.641 -0.366 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -0.075 2.761 1.521 1.00 0.00 H new ATOM 0 HB3 PHE A 30 1.591 2.224 1.608 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -0.627 2.848 -1.344 1.00 0.00 H new ATOM 0 HD2 PHE A 30 2.915 3.932 0.760 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -0.030 4.402 -3.151 1.00 0.00 H new ATOM 0 HE2 PHE A 30 3.515 5.486 -1.045 1.00 0.00 H new ATOM 0 HZ PHE A 30 2.041 5.728 -3.003 1.00 0.00 H new ATOM 415 N PRO A 31 1.637 -0.600 1.779 1.00 0.00 N ATOM 416 CA PRO A 31 2.808 -0.239 0.974 1.00 0.00 C ATOM 417 C PRO A 31 2.713 -0.766 -0.454 1.00 0.00 C ATOM 418 O PRO A 31 2.932 -0.026 -1.415 1.00 0.00 O ATOM 419 CB PRO A 31 3.967 -0.909 1.716 1.00 0.00 C ATOM 420 CG PRO A 31 3.344 -2.049 2.444 1.00 0.00 C ATOM 421 CD PRO A 31 1.959 -1.595 2.816 1.00 0.00 C ATOM 0 HA PRO A 31 2.917 0.841 0.872 1.00 0.00 H new ATOM 0 HB2 PRO A 31 4.734 -1.254 1.023 1.00 0.00 H new ATOM 0 HB3 PRO A 31 4.449 -0.216 2.405 1.00 0.00 H new ATOM 0 HG2 PRO A 31 3.307 -2.940 1.817 1.00 0.00 H new ATOM 0 HG3 PRO A 31 3.922 -2.308 3.331 1.00 0.00 H new ATOM 0 HD2 PRO A 31 1.250 -2.423 2.813 1.00 0.00 H new ATOM 0 HD3 PRO A 31 1.934 -1.158 3.814 1.00 0.00 H new ATOM 429 N CYS A 32 2.387 -2.047 -0.587 1.00 0.00 N ATOM 430 CA CYS A 32 2.264 -2.673 -1.898 1.00 0.00 C ATOM 431 C CYS A 32 0.849 -3.200 -2.119 1.00 0.00 C ATOM 432 O CYS A 32 0.005 -3.135 -1.225 1.00 0.00 O ATOM 433 CB CYS A 32 3.272 -3.814 -2.039 1.00 0.00 C ATOM 434 SG CYS A 32 4.846 -3.526 -1.168 1.00 0.00 S ATOM 0 H CYS A 32 2.203 -2.672 0.198 1.00 0.00 H new ATOM 0 HA CYS A 32 2.474 -1.917 -2.654 1.00 0.00 H new ATOM 0 HB2 CYS A 32 2.822 -4.731 -1.660 1.00 0.00 H new ATOM 0 HB3 CYS A 32 3.478 -3.974 -3.097 1.00 0.00 H new ATOM 0 HG CYS A 32 5.632 -4.546 -1.344 1.00 0.00 H new ATOM 439 N ARG A 33 0.596 -3.722 -3.314 1.00 0.00 N ATOM 440 CA ARG A 33 -0.716 -4.258 -3.653 1.00 0.00 C ATOM 441 C ARG A 33 -0.764 -5.766 -3.415 1.00 0.00 C ATOM 442 O ARG A 33 -1.654 -6.268 -2.729 1.00 0.00 O ATOM 443 CB ARG A 33 -1.056 -3.951 -5.113 1.00 0.00 C ATOM 444 CG ARG A 33 -2.242 -4.741 -5.641 1.00 0.00 C ATOM 445 CD ARG A 33 -3.540 -4.305 -4.981 1.00 0.00 C ATOM 446 NE ARG A 33 -4.040 -3.048 -5.532 1.00 0.00 N ATOM 447 CZ ARG A 33 -5.303 -2.650 -5.428 1.00 0.00 C ATOM 448 NH1 ARG A 33 -6.190 -3.406 -4.796 1.00 0.00 N ATOM 449 NH2 ARG A 33 -5.681 -1.493 -5.956 1.00 0.00 N ATOM 0 H ARG A 33 1.284 -3.785 -4.065 1.00 0.00 H new ATOM 0 HA ARG A 33 -1.453 -3.780 -3.008 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -1.266 -2.886 -5.212 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -0.184 -4.163 -5.732 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -2.318 -4.607 -6.720 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -2.081 -5.804 -5.462 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -4.292 -5.083 -5.112 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -3.381 -4.193 -3.908 1.00 0.00 H new ATOM 0 HE ARG A 33 -3.383 -2.442 -6.024 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -5.903 -4.296 -4.388 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -7.159 -3.098 -4.718 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -5.001 -0.908 -6.442 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -6.651 -1.188 -5.876 1.00 0.00 H new ATOM 463 N VAL A 34 0.199 -6.481 -3.987 1.00 0.00 N ATOM 464 CA VAL A 34 0.267 -7.930 -3.837 1.00 0.00 C ATOM 465 C VAL A 34 0.439 -8.323 -2.375 1.00 0.00 C ATOM 466 O VAL A 34 -0.314 -9.143 -1.847 1.00 0.00 O ATOM 467 CB VAL A 34 1.427 -8.525 -4.658 1.00 0.00 C ATOM 468 CG1 VAL A 34 1.500 -10.032 -4.462 1.00 0.00 C ATOM 469 CG2 VAL A 34 1.270 -8.177 -6.130 1.00 0.00 C ATOM 0 H VAL A 34 0.943 -6.081 -4.559 1.00 0.00 H new ATOM 0 HA VAL A 34 -0.675 -8.332 -4.209 1.00 0.00 H new ATOM 0 HB VAL A 34 2.362 -8.091 -4.304 1.00 0.00 H new ATOM 0 HG11 VAL A 34 2.325 -10.436 -5.049 1.00 0.00 H new ATOM 0 HG12 VAL A 34 1.662 -10.254 -3.407 1.00 0.00 H new ATOM 0 HG13 VAL A 34 0.565 -10.487 -4.789 1.00 0.00 H new ATOM 0 HG21 VAL A 34 2.098 -8.605 -6.695 1.00 0.00 H new ATOM 0 HG22 VAL A 34 0.329 -8.583 -6.501 1.00 0.00 H new ATOM 0 HG23 VAL A 34 1.271 -7.094 -6.250 1.00 0.00 H new ATOM 479 N CYS A 35 1.435 -7.734 -1.722 1.00 0.00 N ATOM 480 CA CYS A 35 1.709 -8.021 -0.320 1.00 0.00 C ATOM 481 C CYS A 35 0.422 -8.002 0.500 1.00 0.00 C ATOM 482 O CYS A 35 -0.026 -6.948 0.951 1.00 0.00 O ATOM 483 CB CYS A 35 2.702 -7.005 0.248 1.00 0.00 C ATOM 484 SG CYS A 35 4.436 -7.324 -0.212 1.00 0.00 S ATOM 0 H CYS A 35 2.067 -7.053 -2.143 1.00 0.00 H new ATOM 0 HA CYS A 35 2.145 -9.018 -0.259 1.00 0.00 H new ATOM 0 HB2 CYS A 35 2.423 -6.009 -0.096 1.00 0.00 H new ATOM 0 HB3 CYS A 35 2.620 -7.001 1.335 1.00 0.00 H new ATOM 0 HG CYS A 35 5.199 -6.412 0.313 1.00 0.00 H new ATOM 489 N THR A 36 -0.168 -9.178 0.691 1.00 0.00 N ATOM 490 CA THR A 36 -1.404 -9.298 1.455 1.00 0.00 C ATOM 491 C THR A 36 -1.459 -8.267 2.577 1.00 0.00 C ATOM 492 O THR A 36 -2.385 -7.460 2.647 1.00 0.00 O ATOM 493 CB THR A 36 -1.556 -10.706 2.060 1.00 0.00 C ATOM 494 OG1 THR A 36 -1.482 -11.694 1.026 1.00 0.00 O ATOM 495 CG2 THR A 36 -2.880 -10.838 2.799 1.00 0.00 C ATOM 0 H THR A 36 0.190 -10.061 0.327 1.00 0.00 H new ATOM 0 HA THR A 36 -2.224 -9.119 0.760 1.00 0.00 H new ATOM 0 HB THR A 36 -0.744 -10.861 2.770 1.00 0.00 H new ATOM 0 HG1 THR A 36 -1.578 -12.587 1.419 1.00 0.00 H new ATOM 0 HG21 THR A 36 -2.965 -11.841 3.218 1.00 0.00 H new ATOM 0 HG22 THR A 36 -2.922 -10.104 3.604 1.00 0.00 H new ATOM 0 HG23 THR A 36 -3.703 -10.664 2.106 1.00 0.00 H new ATOM 503 N ARG A 37 -0.460 -8.300 3.454 1.00 0.00 N ATOM 504 CA ARG A 37 -0.395 -7.369 4.573 1.00 0.00 C ATOM 505 C ARG A 37 -0.261 -5.932 4.078 1.00 0.00 C ATOM 506 O ARG A 37 0.814 -5.510 3.649 1.00 0.00 O ATOM 507 CB ARG A 37 0.781 -7.717 5.486 1.00 0.00 C ATOM 508 CG ARG A 37 0.689 -7.086 6.867 1.00 0.00 C ATOM 509 CD ARG A 37 -0.267 -7.852 7.767 1.00 0.00 C ATOM 510 NE ARG A 37 -0.196 -7.399 9.153 1.00 0.00 N ATOM 511 CZ ARG A 37 -1.166 -7.591 10.040 1.00 0.00 C ATOM 512 NH1 ARG A 37 -2.274 -8.227 9.687 1.00 0.00 N ATOM 513 NH2 ARG A 37 -1.027 -7.148 11.283 1.00 0.00 N ATOM 0 H ARG A 37 0.315 -8.962 3.410 1.00 0.00 H new ATOM 0 HA ARG A 37 -1.323 -7.455 5.139 1.00 0.00 H new ATOM 0 HB2 ARG A 37 0.838 -8.800 5.594 1.00 0.00 H new ATOM 0 HB3 ARG A 37 1.707 -7.395 5.010 1.00 0.00 H new ATOM 0 HG2 ARG A 37 1.679 -7.061 7.323 1.00 0.00 H new ATOM 0 HG3 ARG A 37 0.354 -6.053 6.775 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -1.286 -7.733 7.398 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -0.034 -8.916 7.721 1.00 0.00 H new ATOM 0 HE ARG A 37 0.645 -6.908 9.457 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -2.383 -8.570 8.733 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -3.018 -8.373 10.370 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -0.175 -6.660 11.558 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -1.772 -7.296 11.963 1.00 0.00 H new ATOM 527 N VAL A 38 -1.358 -5.184 4.140 1.00 0.00 N ATOM 528 CA VAL A 38 -1.363 -3.796 3.698 1.00 0.00 C ATOM 529 C VAL A 38 -1.456 -2.842 4.884 1.00 0.00 C ATOM 530 O VAL A 38 -2.266 -3.039 5.790 1.00 0.00 O ATOM 531 CB VAL A 38 -2.534 -3.516 2.736 1.00 0.00 C ATOM 532 CG1 VAL A 38 -2.425 -4.388 1.495 1.00 0.00 C ATOM 533 CG2 VAL A 38 -3.865 -3.739 3.439 1.00 0.00 C ATOM 0 H VAL A 38 -2.255 -5.517 4.493 1.00 0.00 H new ATOM 0 HA VAL A 38 -0.423 -3.629 3.172 1.00 0.00 H new ATOM 0 HB VAL A 38 -2.484 -2.473 2.424 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -3.260 -4.177 0.827 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -1.487 -4.175 0.982 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -2.449 -5.438 1.785 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -4.681 -3.537 2.745 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -3.927 -4.772 3.781 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -3.941 -3.068 4.295 1.00 0.00 H new ATOM 543 N PHE A 39 -0.622 -1.808 4.871 1.00 0.00 N ATOM 544 CA PHE A 39 -0.609 -0.823 5.947 1.00 0.00 C ATOM 545 C PHE A 39 -0.162 0.541 5.429 1.00 0.00 C ATOM 546 O PHE A 39 0.906 0.671 4.831 1.00 0.00 O ATOM 547 CB PHE A 39 0.317 -1.281 7.075 1.00 0.00 C ATOM 548 CG PHE A 39 1.465 -2.127 6.604 1.00 0.00 C ATOM 549 CD1 PHE A 39 2.650 -1.540 6.190 1.00 0.00 C ATOM 550 CD2 PHE A 39 1.360 -3.507 6.575 1.00 0.00 C ATOM 551 CE1 PHE A 39 3.707 -2.315 5.754 1.00 0.00 C ATOM 552 CE2 PHE A 39 2.415 -4.289 6.141 1.00 0.00 C ATOM 553 CZ PHE A 39 3.590 -3.691 5.731 1.00 0.00 C ATOM 0 H PHE A 39 0.054 -1.630 4.128 1.00 0.00 H new ATOM 0 HA PHE A 39 -1.624 -0.731 6.334 1.00 0.00 H new ATOM 0 HB2 PHE A 39 0.710 -0.404 7.590 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -0.264 -1.845 7.804 1.00 0.00 H new ATOM 0 HD1 PHE A 39 2.748 -0.465 6.208 1.00 0.00 H new ATOM 0 HD2 PHE A 39 0.443 -3.979 6.895 1.00 0.00 H new ATOM 0 HE1 PHE A 39 4.624 -1.845 5.431 1.00 0.00 H new ATOM 0 HE2 PHE A 39 2.320 -5.365 6.123 1.00 0.00 H new ATOM 0 HZ PHE A 39 4.416 -4.298 5.393 1.00 0.00 H new ATOM 563 N HIS A 40 -0.987 1.557 5.665 1.00 0.00 N ATOM 564 CA HIS A 40 -0.678 2.912 5.222 1.00 0.00 C ATOM 565 C HIS A 40 0.607 3.415 5.875 1.00 0.00 C ATOM 566 O HIS A 40 0.762 3.350 7.094 1.00 0.00 O ATOM 567 CB HIS A 40 -1.835 3.855 5.552 1.00 0.00 C ATOM 568 CG HIS A 40 -3.169 3.346 5.104 1.00 0.00 C ATOM 569 ND1 HIS A 40 -4.359 3.967 5.422 1.00 0.00 N ATOM 570 CD2 HIS A 40 -3.500 2.266 4.357 1.00 0.00 C ATOM 571 CE1 HIS A 40 -5.361 3.292 4.891 1.00 0.00 C ATOM 572 NE2 HIS A 40 -4.868 2.255 4.239 1.00 0.00 N ATOM 0 H HIS A 40 -1.874 1.467 6.160 1.00 0.00 H new ATOM 0 HA HIS A 40 -0.533 2.892 4.142 1.00 0.00 H new ATOM 0 HB2 HIS A 40 -1.862 4.021 6.629 1.00 0.00 H new ATOM 0 HB3 HIS A 40 -1.649 4.822 5.085 1.00 0.00 H new ATOM 0 HD1 HIS A 40 -4.450 4.816 5.980 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -2.815 1.547 3.933 1.00 0.00 H new ATOM 0 HE1 HIS A 40 -6.408 3.545 4.975 1.00 0.00 H new ATOM 580 N ASP A 41 1.525 3.916 5.054 1.00 0.00 N ATOM 581 CA ASP A 41 2.795 4.430 5.551 1.00 0.00 C ATOM 582 C ASP A 41 2.574 5.390 6.716 1.00 0.00 C ATOM 583 O ASP A 41 3.328 5.386 7.688 1.00 0.00 O ATOM 584 CB ASP A 41 3.557 5.138 4.429 1.00 0.00 C ATOM 585 CG ASP A 41 2.936 6.470 4.057 1.00 0.00 C ATOM 586 OD1 ASP A 41 1.691 6.546 3.986 1.00 0.00 O ATOM 587 OD2 ASP A 41 3.695 7.437 3.839 1.00 0.00 O ATOM 0 H ASP A 41 1.412 3.977 4.042 1.00 0.00 H new ATOM 0 HA ASP A 41 3.387 3.586 5.906 1.00 0.00 H new ATOM 0 HB2 ASP A 41 4.590 5.296 4.739 1.00 0.00 H new ATOM 0 HB3 ASP A 41 3.583 4.495 3.550 1.00 0.00 H new ATOM 592 N GLY A 42 1.535 6.214 6.609 1.00 0.00 N ATOM 593 CA GLY A 42 1.235 7.169 7.660 1.00 0.00 C ATOM 594 C GLY A 42 0.747 6.500 8.929 1.00 0.00 C ATOM 595 O GLY A 42 1.069 6.939 10.034 1.00 0.00 O ATOM 0 H GLY A 42 0.897 6.237 5.814 1.00 0.00 H new ATOM 0 HA2 GLY A 42 2.128 7.753 7.881 1.00 0.00 H new ATOM 0 HA3 GLY A 42 0.477 7.867 7.306 1.00 0.00 H new ATOM 599 N CYS A 43 -0.032 5.435 8.774 1.00 0.00 N ATOM 600 CA CYS A 43 -0.567 4.703 9.916 1.00 0.00 C ATOM 601 C CYS A 43 0.559 4.179 10.802 1.00 0.00 C ATOM 602 O CYS A 43 0.381 3.993 12.007 1.00 0.00 O ATOM 603 CB CYS A 43 -1.441 3.542 9.441 1.00 0.00 C ATOM 604 SG CYS A 43 -3.203 3.965 9.252 1.00 0.00 S ATOM 0 H CYS A 43 -0.307 5.059 7.867 1.00 0.00 H new ATOM 0 HA CYS A 43 -1.177 5.390 10.503 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -1.060 3.182 8.485 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -1.350 2.719 10.150 1.00 0.00 H new ATOM 0 HG CYS A 43 -3.382 4.586 8.124 1.00 0.00 H new ATOM 609 N LEU A 44 1.718 3.942 10.197 1.00 0.00 N ATOM 610 CA LEU A 44 2.874 3.438 10.930 1.00 0.00 C ATOM 611 C LEU A 44 3.571 4.564 11.687 1.00 0.00 C ATOM 612 O LEU A 44 3.693 4.520 12.912 1.00 0.00 O ATOM 613 CB LEU A 44 3.858 2.766 9.971 1.00 0.00 C ATOM 614 CG LEU A 44 3.298 1.621 9.127 1.00 0.00 C ATOM 615 CD1 LEU A 44 4.200 1.346 7.934 1.00 0.00 C ATOM 616 CD2 LEU A 44 3.131 0.367 9.973 1.00 0.00 C ATOM 0 H LEU A 44 1.882 4.091 9.201 1.00 0.00 H new ATOM 0 HA LEU A 44 2.523 2.702 11.653 1.00 0.00 H new ATOM 0 HB2 LEU A 44 4.255 3.526 9.298 1.00 0.00 H new ATOM 0 HB3 LEU A 44 4.698 2.385 10.552 1.00 0.00 H new ATOM 0 HG LEU A 44 2.317 1.916 8.754 1.00 0.00 H new ATOM 0 HD11 LEU A 44 3.785 0.528 7.345 1.00 0.00 H new ATOM 0 HD12 LEU A 44 4.268 2.241 7.315 1.00 0.00 H new ATOM 0 HD13 LEU A 44 5.195 1.072 8.285 1.00 0.00 H new ATOM 0 HD21 LEU A 44 2.731 -0.438 9.356 1.00 0.00 H new ATOM 0 HD22 LEU A 44 4.099 0.069 10.376 1.00 0.00 H new ATOM 0 HD23 LEU A 44 2.443 0.571 10.794 1.00 0.00 H new ATOM 628 N ARG A 45 4.027 5.572 10.950 1.00 0.00 N ATOM 629 CA ARG A 45 4.711 6.710 11.551 1.00 0.00 C ATOM 630 C ARG A 45 3.848 7.355 12.632 1.00 0.00 C ATOM 631 O ARG A 45 4.341 7.720 13.699 1.00 0.00 O ATOM 632 CB ARG A 45 5.063 7.744 10.481 1.00 0.00 C ATOM 633 CG ARG A 45 3.902 8.652 10.105 1.00 0.00 C ATOM 634 CD ARG A 45 4.252 9.542 8.923 1.00 0.00 C ATOM 635 NE ARG A 45 3.113 10.349 8.490 1.00 0.00 N ATOM 636 CZ ARG A 45 3.223 11.409 7.698 1.00 0.00 C ATOM 637 NH1 ARG A 45 4.413 11.788 7.253 1.00 0.00 N ATOM 638 NH2 ARG A 45 2.141 12.092 7.349 1.00 0.00 N ATOM 0 H ARG A 45 3.935 5.623 9.935 1.00 0.00 H new ATOM 0 HA ARG A 45 5.630 6.347 12.012 1.00 0.00 H new ATOM 0 HB2 ARG A 45 5.891 8.356 10.838 1.00 0.00 H new ATOM 0 HB3 ARG A 45 5.412 7.226 9.588 1.00 0.00 H new ATOM 0 HG2 ARG A 45 3.029 8.046 9.860 1.00 0.00 H new ATOM 0 HG3 ARG A 45 3.631 9.271 10.960 1.00 0.00 H new ATOM 0 HD2 ARG A 45 5.079 10.198 9.195 1.00 0.00 H new ATOM 0 HD3 ARG A 45 4.595 8.924 8.093 1.00 0.00 H new ATOM 0 HE ARG A 45 2.183 10.083 8.814 1.00 0.00 H new ATOM 0 HH11 ARG A 45 5.247 11.265 7.519 1.00 0.00 H new ATOM 0 HH12 ARG A 45 4.494 12.603 6.645 1.00 0.00 H new ATOM 0 HH21 ARG A 45 1.224 11.803 7.689 1.00 0.00 H new ATOM 0 HH22 ARG A 45 2.226 12.906 6.741 1.00 0.00 H new ATOM 652 N ARG A 46 2.557 7.490 12.348 1.00 0.00 N ATOM 653 CA ARG A 46 1.625 8.092 13.295 1.00 0.00 C ATOM 654 C ARG A 46 1.518 7.249 14.562 1.00 0.00 C ATOM 655 O ARG A 46 2.001 7.642 15.623 1.00 0.00 O ATOM 656 CB ARG A 46 0.244 8.248 12.655 1.00 0.00 C ATOM 657 CG ARG A 46 -0.690 9.159 13.436 1.00 0.00 C ATOM 658 CD ARG A 46 -1.328 8.431 14.608 1.00 0.00 C ATOM 659 NE ARG A 46 -2.589 9.045 15.013 1.00 0.00 N ATOM 660 CZ ARG A 46 -3.722 8.916 14.331 1.00 0.00 C ATOM 661 NH1 ARG A 46 -3.751 8.198 13.217 1.00 0.00 N ATOM 662 NH2 ARG A 46 -4.829 9.506 14.764 1.00 0.00 N ATOM 0 H ARG A 46 2.132 7.191 11.470 1.00 0.00 H new ATOM 0 HA ARG A 46 2.006 9.077 13.565 1.00 0.00 H new ATOM 0 HB2 ARG A 46 0.363 8.643 11.646 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -0.216 7.265 12.560 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -0.135 10.023 13.802 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -1.469 9.537 12.774 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -1.503 7.390 14.336 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -0.638 8.429 15.452 1.00 0.00 H new ATOM 0 HE ARG A 46 -2.601 9.604 15.866 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -2.902 7.743 12.881 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -4.622 8.101 12.696 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -4.810 10.059 15.621 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -5.698 9.407 14.240 1.00 0.00 H new ATOM 676 N MET A 47 0.882 6.089 14.443 1.00 0.00 N ATOM 677 CA MET A 47 0.711 5.190 15.579 1.00 0.00 C ATOM 678 C MET A 47 1.983 5.131 16.420 1.00 0.00 C ATOM 679 O MET A 47 1.954 5.380 17.624 1.00 0.00 O ATOM 680 CB MET A 47 0.340 3.787 15.096 1.00 0.00 C ATOM 681 CG MET A 47 -1.087 3.680 14.582 1.00 0.00 C ATOM 682 SD MET A 47 -2.262 3.251 15.880 1.00 0.00 S ATOM 683 CE MET A 47 -1.924 1.503 16.080 1.00 0.00 C ATOM 0 H MET A 47 0.476 5.749 13.571 1.00 0.00 H new ATOM 0 HA MET A 47 -0.097 5.578 16.199 1.00 0.00 H new ATOM 0 HB2 MET A 47 1.027 3.491 14.303 1.00 0.00 H new ATOM 0 HB3 MET A 47 0.476 3.081 15.915 1.00 0.00 H new ATOM 0 HG2 MET A 47 -1.379 4.629 14.132 1.00 0.00 H new ATOM 0 HG3 MET A 47 -1.130 2.927 13.795 1.00 0.00 H new ATOM 0 HE1 MET A 47 -2.858 0.970 16.258 1.00 0.00 H new ATOM 0 HE2 MET A 47 -1.453 1.118 15.176 1.00 0.00 H new ATOM 0 HE3 MET A 47 -1.255 1.356 16.928 1.00 0.00 H new ATOM 693 N GLY A 48 3.098 4.799 15.776 1.00 0.00 N ATOM 694 CA GLY A 48 4.364 4.713 16.481 1.00 0.00 C ATOM 695 C GLY A 48 5.159 3.481 16.097 1.00 0.00 C ATOM 696 O GLY A 48 5.679 2.774 16.960 1.00 0.00 O ATOM 0 H GLY A 48 3.147 4.588 14.779 1.00 0.00 H new ATOM 0 HA2 GLY A 48 4.955 5.604 16.269 1.00 0.00 H new ATOM 0 HA3 GLY A 48 4.178 4.702 17.555 1.00 0.00 H new ATOM 700 N TYR A 49 5.252 3.222 14.797 1.00 0.00 N ATOM 701 CA TYR A 49 5.987 2.065 14.300 1.00 0.00 C ATOM 702 C TYR A 49 7.315 2.487 13.678 1.00 0.00 C ATOM 703 O TYR A 49 8.329 1.807 13.832 1.00 0.00 O ATOM 704 CB TYR A 49 5.148 1.307 13.270 1.00 0.00 C ATOM 705 CG TYR A 49 4.177 0.323 13.886 1.00 0.00 C ATOM 706 CD1 TYR A 49 4.625 -0.867 14.444 1.00 0.00 C ATOM 707 CD2 TYR A 49 2.813 0.585 13.907 1.00 0.00 C ATOM 708 CE1 TYR A 49 3.741 -1.769 15.007 1.00 0.00 C ATOM 709 CE2 TYR A 49 1.923 -0.309 14.469 1.00 0.00 C ATOM 710 CZ TYR A 49 2.392 -1.485 15.017 1.00 0.00 C ATOM 711 OH TYR A 49 1.509 -2.379 15.577 1.00 0.00 O ATOM 0 H TYR A 49 4.828 3.797 14.069 1.00 0.00 H new ATOM 0 HA TYR A 49 6.195 1.409 15.145 1.00 0.00 H new ATOM 0 HB2 TYR A 49 4.592 2.025 12.668 1.00 0.00 H new ATOM 0 HB3 TYR A 49 5.815 0.772 12.594 1.00 0.00 H new ATOM 0 HD1 TYR A 49 5.681 -1.092 14.438 1.00 0.00 H new ATOM 0 HD2 TYR A 49 2.442 1.503 13.476 1.00 0.00 H new ATOM 0 HE1 TYR A 49 4.105 -2.691 15.436 1.00 0.00 H new ATOM 0 HE2 TYR A 49 0.866 -0.089 14.479 1.00 0.00 H new ATOM 0 HH TYR A 49 0.597 -2.028 15.503 1.00 0.00 H new ATOM 721 N ILE A 50 7.299 3.616 12.977 1.00 0.00 N ATOM 722 CA ILE A 50 8.501 4.131 12.334 1.00 0.00 C ATOM 723 C ILE A 50 9.132 5.248 13.159 1.00 0.00 C ATOM 724 O ILE A 50 10.198 5.069 13.748 1.00 0.00 O ATOM 725 CB ILE A 50 8.199 4.663 10.919 1.00 0.00 C ATOM 726 CG1 ILE A 50 7.024 3.900 10.304 1.00 0.00 C ATOM 727 CG2 ILE A 50 9.433 4.549 10.036 1.00 0.00 C ATOM 728 CD1 ILE A 50 6.755 4.266 8.861 1.00 0.00 C ATOM 0 H ILE A 50 6.468 4.191 12.840 1.00 0.00 H new ATOM 0 HA ILE A 50 9.200 3.298 12.260 1.00 0.00 H new ATOM 0 HB ILE A 50 7.925 5.715 10.993 1.00 0.00 H new ATOM 0 HG12 ILE A 50 7.223 2.830 10.368 1.00 0.00 H new ATOM 0 HG13 ILE A 50 6.127 4.094 10.893 1.00 0.00 H new ATOM 0 HG21 ILE A 50 9.204 4.928 9.040 1.00 0.00 H new ATOM 0 HG22 ILE A 50 10.245 5.133 10.469 1.00 0.00 H new ATOM 0 HG23 ILE A 50 9.735 3.504 9.966 1.00 0.00 H new ATOM 0 HD11 ILE A 50 5.909 3.687 8.490 1.00 0.00 H new ATOM 0 HD12 ILE A 50 6.525 5.329 8.792 1.00 0.00 H new ATOM 0 HD13 ILE A 50 7.637 4.046 8.259 1.00 0.00 H new