USER MOD reduce.3.24.130724 H: found=0, std=0, add=271, rem=0, adj=10 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 32 CYS SG : rot 67:sc= 0.0189 USER MOD Set 1.2: A 35 CYS SG : rot 3:sc= 0.553 USER MOD Set 2.1: A 18 CYS SG : rot 170:sc= 0.883 USER MOD Set 2.2: A 21 CYS SG : rot 69:sc= -0.791 USER MOD Set 2.3: A 40 HIS : no HE2:sc= -4.46! C(o=-5.7!,f=-9.1!) USER MOD Set 2.4: A 43 CYS SG : rot -90:sc= -1.35 USER MOD Single : A 17 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 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 180:sc= 0 (180deg=0) USER MOD Single : A 49 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 191 N GLU A 16 -7.509 -6.430 0.357 1.00 0.00 N ATOM 192 CA GLU A 16 -6.505 -5.607 1.020 1.00 0.00 C ATOM 193 C GLU A 16 -7.154 -4.667 2.032 1.00 0.00 C ATOM 194 O GLU A 16 -7.898 -3.758 1.663 1.00 0.00 O ATOM 195 CB GLU A 16 -5.716 -4.798 -0.011 1.00 0.00 C ATOM 196 CG GLU A 16 -4.678 -5.616 -0.761 1.00 0.00 C ATOM 197 CD GLU A 16 -5.272 -6.380 -1.929 1.00 0.00 C ATOM 198 OE1 GLU A 16 -5.790 -5.732 -2.861 1.00 0.00 O ATOM 199 OE2 GLU A 16 -5.217 -7.627 -1.910 1.00 0.00 O ATOM 0 HA GLU A 16 -5.822 -6.269 1.552 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -6.412 -4.363 -0.729 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -5.219 -3.969 0.493 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -3.893 -4.954 -1.126 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -4.208 -6.319 -0.073 1.00 0.00 H new ATOM 206 N MET A 17 -6.866 -4.893 3.310 1.00 0.00 N ATOM 207 CA MET A 17 -7.421 -4.066 4.376 1.00 0.00 C ATOM 208 C MET A 17 -6.332 -3.637 5.354 1.00 0.00 C ATOM 209 O MET A 17 -5.690 -4.473 5.989 1.00 0.00 O ATOM 210 CB MET A 17 -8.522 -4.826 5.120 1.00 0.00 C ATOM 211 CG MET A 17 -9.731 -5.144 4.256 1.00 0.00 C ATOM 212 SD MET A 17 -10.350 -3.701 3.369 1.00 0.00 S ATOM 213 CE MET A 17 -12.118 -3.949 3.507 1.00 0.00 C ATOM 0 H MET A 17 -6.252 -5.641 3.632 1.00 0.00 H new ATOM 0 HA MET A 17 -7.850 -3.172 3.923 1.00 0.00 H new ATOM 0 HB2 MET A 17 -8.110 -5.757 5.510 1.00 0.00 H new ATOM 0 HB3 MET A 17 -8.844 -4.235 5.978 1.00 0.00 H new ATOM 0 HG2 MET A 17 -9.466 -5.920 3.538 1.00 0.00 H new ATOM 0 HG3 MET A 17 -10.525 -5.548 4.884 1.00 0.00 H new ATOM 0 HE1 MET A 17 -12.640 -3.134 3.005 1.00 0.00 H new ATOM 0 HE2 MET A 17 -12.390 -4.896 3.041 1.00 0.00 H new ATOM 0 HE3 MET A 17 -12.402 -3.968 4.559 1.00 0.00 H new ATOM 223 N CYS A 18 -6.129 -2.328 5.470 1.00 0.00 N ATOM 224 CA CYS A 18 -5.118 -1.788 6.369 1.00 0.00 C ATOM 225 C CYS A 18 -5.273 -2.367 7.773 1.00 0.00 C ATOM 226 O CYS A 18 -6.389 -2.603 8.238 1.00 0.00 O ATOM 227 CB CYS A 18 -5.215 -0.263 6.421 1.00 0.00 C ATOM 228 SG CYS A 18 -3.851 0.539 7.324 1.00 0.00 S ATOM 0 H CYS A 18 -6.652 -1.622 4.952 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.138 -2.070 5.985 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -5.239 0.124 5.402 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -6.159 0.014 6.889 1.00 0.00 H new ATOM 0 HG CYS A 18 -3.901 1.824 7.134 1.00 0.00 H new ATOM 233 N ASP A 19 -4.149 -2.591 8.442 1.00 0.00 N ATOM 234 CA ASP A 19 -4.159 -3.141 9.793 1.00 0.00 C ATOM 235 C ASP A 19 -4.532 -2.069 10.813 1.00 0.00 C ATOM 236 O ASP A 19 -4.679 -2.352 12.002 1.00 0.00 O ATOM 237 CB ASP A 19 -2.791 -3.733 10.136 1.00 0.00 C ATOM 238 CG ASP A 19 -2.402 -4.866 9.206 1.00 0.00 C ATOM 239 OD1 ASP A 19 -3.296 -5.642 8.807 1.00 0.00 O ATOM 240 OD2 ASP A 19 -1.203 -4.976 8.876 1.00 0.00 O ATOM 0 H ASP A 19 -3.218 -2.400 8.071 1.00 0.00 H new ATOM 0 HA ASP A 19 -4.909 -3.931 9.831 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -2.036 -2.949 10.085 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -2.803 -4.097 11.163 1.00 0.00 H new ATOM 245 N VAL A 20 -4.684 -0.836 10.339 1.00 0.00 N ATOM 246 CA VAL A 20 -5.040 0.279 11.209 1.00 0.00 C ATOM 247 C VAL A 20 -6.355 0.916 10.775 1.00 0.00 C ATOM 248 O VAL A 20 -7.067 1.509 11.586 1.00 0.00 O ATOM 249 CB VAL A 20 -3.939 1.356 11.220 1.00 0.00 C ATOM 250 CG1 VAL A 20 -4.319 2.499 12.149 1.00 0.00 C ATOM 251 CG2 VAL A 20 -2.604 0.749 11.626 1.00 0.00 C ATOM 0 H VAL A 20 -4.566 -0.584 9.358 1.00 0.00 H new ATOM 0 HA VAL A 20 -5.151 -0.127 12.215 1.00 0.00 H new ATOM 0 HB VAL A 20 -3.838 1.758 10.212 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -3.529 3.250 12.144 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -5.251 2.950 11.809 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -4.449 2.117 13.161 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -1.838 1.524 11.628 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -2.688 0.319 12.624 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -2.328 -0.031 10.917 1.00 0.00 H new ATOM 261 N CYS A 21 -6.672 0.789 9.491 1.00 0.00 N ATOM 262 CA CYS A 21 -7.903 1.352 8.948 1.00 0.00 C ATOM 263 C CYS A 21 -8.831 0.249 8.449 1.00 0.00 C ATOM 264 O CYS A 21 -10.050 0.419 8.414 1.00 0.00 O ATOM 265 CB CYS A 21 -7.584 2.320 7.806 1.00 0.00 C ATOM 266 SG CYS A 21 -6.318 3.563 8.217 1.00 0.00 S ATOM 0 H CYS A 21 -6.094 0.301 8.807 1.00 0.00 H new ATOM 0 HA CYS A 21 -8.409 1.895 9.746 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -7.248 1.747 6.942 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -8.500 2.833 7.512 1.00 0.00 H new ATOM 0 HG CYS A 21 -5.162 2.981 8.340 1.00 0.00 H new ATOM 271 N GLU A 22 -8.247 -0.881 8.065 1.00 0.00 N ATOM 272 CA GLU A 22 -9.023 -2.011 7.568 1.00 0.00 C ATOM 273 C GLU A 22 -9.976 -1.572 6.461 1.00 0.00 C ATOM 274 O GLU A 22 -11.163 -1.899 6.482 1.00 0.00 O ATOM 275 CB GLU A 22 -9.811 -2.658 8.708 1.00 0.00 C ATOM 276 CG GLU A 22 -8.942 -3.107 9.871 1.00 0.00 C ATOM 277 CD GLU A 22 -8.419 -4.520 9.696 1.00 0.00 C ATOM 278 OE1 GLU A 22 -8.275 -4.959 8.536 1.00 0.00 O ATOM 279 OE2 GLU A 22 -8.155 -5.186 10.719 1.00 0.00 O ATOM 0 H GLU A 22 -7.240 -1.039 8.088 1.00 0.00 H new ATOM 0 HA GLU A 22 -8.328 -2.743 7.156 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -10.554 -1.949 9.073 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -10.356 -3.518 8.319 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -8.100 -2.422 9.977 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -9.518 -3.048 10.794 1.00 0.00 H new ATOM 286 N VAL A 23 -9.448 -0.828 5.494 1.00 0.00 N ATOM 287 CA VAL A 23 -10.251 -0.343 4.377 1.00 0.00 C ATOM 288 C VAL A 23 -9.403 -0.180 3.121 1.00 0.00 C ATOM 289 O VAL A 23 -8.293 0.350 3.174 1.00 0.00 O ATOM 290 CB VAL A 23 -10.921 1.003 4.711 1.00 0.00 C ATOM 291 CG1 VAL A 23 -12.047 0.806 5.716 1.00 0.00 C ATOM 292 CG2 VAL A 23 -9.894 1.994 5.236 1.00 0.00 C ATOM 0 H VAL A 23 -8.468 -0.548 5.461 1.00 0.00 H new ATOM 0 HA VAL A 23 -11.024 -1.089 4.194 1.00 0.00 H new ATOM 0 HB VAL A 23 -11.351 1.411 3.796 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -12.508 1.768 5.939 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -12.795 0.134 5.297 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -11.645 0.375 6.633 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -10.385 2.939 5.467 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -9.432 1.595 6.139 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -9.127 2.159 4.479 1.00 0.00 H new ATOM 302 N TRP A 24 -9.934 -0.636 1.993 1.00 0.00 N ATOM 303 CA TRP A 24 -9.225 -0.540 0.721 1.00 0.00 C ATOM 304 C TRP A 24 -9.731 0.645 -0.095 1.00 0.00 C ATOM 305 O TRP A 24 -10.762 1.237 0.223 1.00 0.00 O ATOM 306 CB TRP A 24 -9.392 -1.834 -0.078 1.00 0.00 C ATOM 307 CG TRP A 24 -10.589 -1.826 -0.979 1.00 0.00 C ATOM 308 CD1 TRP A 24 -11.878 -2.106 -0.630 1.00 0.00 C ATOM 309 CD2 TRP A 24 -10.606 -1.523 -2.379 1.00 0.00 C ATOM 310 NE1 TRP A 24 -12.698 -1.996 -1.729 1.00 0.00 N ATOM 311 CE2 TRP A 24 -11.941 -1.640 -2.814 1.00 0.00 C ATOM 312 CE3 TRP A 24 -9.625 -1.165 -3.306 1.00 0.00 C ATOM 313 CZ2 TRP A 24 -12.316 -1.411 -4.135 1.00 0.00 C ATOM 314 CZ3 TRP A 24 -9.997 -0.938 -4.617 1.00 0.00 C ATOM 315 CH2 TRP A 24 -11.333 -1.061 -5.022 1.00 0.00 C ATOM 0 H TRP A 24 -10.852 -1.076 1.932 1.00 0.00 H new ATOM 0 HA TRP A 24 -8.167 -0.386 0.933 1.00 0.00 H new ATOM 0 HB2 TRP A 24 -8.497 -2.001 -0.677 1.00 0.00 H new ATOM 0 HB3 TRP A 24 -9.473 -2.672 0.614 1.00 0.00 H new ATOM 0 HD1 TRP A 24 -12.206 -2.375 0.363 1.00 0.00 H new ATOM 0 HE1 TRP A 24 -13.706 -2.154 -1.735 1.00 0.00 H new ATOM 0 HE3 TRP A 24 -8.593 -1.067 -3.003 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 -13.345 -1.506 -4.449 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 -9.246 -0.661 -5.342 1.00 0.00 H new ATOM 0 HH2 TRP A 24 -11.592 -0.876 -6.054 1.00 0.00 H new ATOM 326 N THR A 25 -8.998 0.987 -1.150 1.00 0.00 N ATOM 327 CA THR A 25 -9.372 2.101 -2.011 1.00 0.00 C ATOM 328 C THR A 25 -9.134 1.765 -3.479 1.00 0.00 C ATOM 329 O THR A 25 -8.217 1.017 -3.814 1.00 0.00 O ATOM 330 CB THR A 25 -8.584 3.376 -1.654 1.00 0.00 C ATOM 331 OG1 THR A 25 -7.188 3.076 -1.548 1.00 0.00 O ATOM 332 CG2 THR A 25 -9.082 3.970 -0.345 1.00 0.00 C ATOM 0 H THR A 25 -8.142 0.508 -1.428 1.00 0.00 H new ATOM 0 HA THR A 25 -10.435 2.282 -1.850 1.00 0.00 H new ATOM 0 HB THR A 25 -8.738 4.107 -2.448 1.00 0.00 H new ATOM 0 HG1 THR A 25 -6.694 3.892 -1.323 1.00 0.00 H new ATOM 0 HG21 THR A 25 -8.511 4.869 -0.113 1.00 0.00 H new ATOM 0 HG22 THR A 25 -10.138 4.225 -0.439 1.00 0.00 H new ATOM 0 HG23 THR A 25 -8.954 3.242 0.457 1.00 0.00 H new ATOM 340 N ALA A 26 -9.966 2.326 -4.352 1.00 0.00 N ATOM 341 CA ALA A 26 -9.844 2.088 -5.785 1.00 0.00 C ATOM 342 C ALA A 26 -8.401 2.260 -6.249 1.00 0.00 C ATOM 343 O ALA A 26 -7.918 1.507 -7.094 1.00 0.00 O ATOM 344 CB ALA A 26 -10.764 3.023 -6.555 1.00 0.00 C ATOM 0 H ALA A 26 -10.731 2.948 -4.091 1.00 0.00 H new ATOM 0 HA ALA A 26 -10.141 1.059 -5.985 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -10.663 2.834 -7.624 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -11.796 2.849 -6.252 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -10.493 4.057 -6.342 1.00 0.00 H new ATOM 350 N GLU A 27 -7.719 3.256 -5.691 1.00 0.00 N ATOM 351 CA GLU A 27 -6.333 3.527 -6.050 1.00 0.00 C ATOM 352 C GLU A 27 -5.401 2.475 -5.456 1.00 0.00 C ATOM 353 O GLU A 27 -5.845 1.554 -4.768 1.00 0.00 O ATOM 354 CB GLU A 27 -5.920 4.920 -5.570 1.00 0.00 C ATOM 355 CG GLU A 27 -6.177 6.017 -6.590 1.00 0.00 C ATOM 356 CD GLU A 27 -5.195 5.980 -7.745 1.00 0.00 C ATOM 357 OE1 GLU A 27 -4.633 4.898 -8.012 1.00 0.00 O ATOM 358 OE2 GLU A 27 -4.988 7.035 -8.380 1.00 0.00 O ATOM 0 H GLU A 27 -8.104 3.888 -4.989 1.00 0.00 H new ATOM 0 HA GLU A 27 -6.252 3.487 -7.136 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -6.461 5.154 -4.653 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -4.859 4.909 -5.320 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -7.191 5.918 -6.977 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -6.117 6.988 -6.097 1.00 0.00 H new ATOM 365 N SER A 28 -4.108 2.619 -5.724 1.00 0.00 N ATOM 366 CA SER A 28 -3.113 1.680 -5.218 1.00 0.00 C ATOM 367 C SER A 28 -2.802 1.955 -3.750 1.00 0.00 C ATOM 368 O SER A 28 -2.536 3.093 -3.362 1.00 0.00 O ATOM 369 CB SER A 28 -1.830 1.768 -6.048 1.00 0.00 C ATOM 370 OG SER A 28 -1.153 0.523 -6.074 1.00 0.00 O ATOM 0 H SER A 28 -3.724 3.377 -6.289 1.00 0.00 H new ATOM 0 HA SER A 28 -3.524 0.674 -5.301 1.00 0.00 H new ATOM 0 HB2 SER A 28 -2.072 2.075 -7.065 1.00 0.00 H new ATOM 0 HB3 SER A 28 -1.175 2.533 -5.631 1.00 0.00 H new ATOM 0 HG SER A 28 -0.338 0.605 -6.612 1.00 0.00 H new ATOM 376 N LEU A 29 -2.838 0.904 -2.938 1.00 0.00 N ATOM 377 CA LEU A 29 -2.562 1.030 -1.512 1.00 0.00 C ATOM 378 C LEU A 29 -1.060 0.998 -1.243 1.00 0.00 C ATOM 379 O LEU A 29 -0.279 0.543 -2.080 1.00 0.00 O ATOM 380 CB LEU A 29 -3.254 -0.092 -0.736 1.00 0.00 C ATOM 381 CG LEU A 29 -3.589 0.209 0.724 1.00 0.00 C ATOM 382 CD1 LEU A 29 -4.850 1.054 0.820 1.00 0.00 C ATOM 383 CD2 LEU A 29 -3.750 -1.083 1.512 1.00 0.00 C ATOM 0 H LEU A 29 -3.056 -0.045 -3.243 1.00 0.00 H new ATOM 0 HA LEU A 29 -2.953 1.990 -1.176 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -4.178 -0.349 -1.254 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -2.616 -0.975 -0.767 1.00 0.00 H new ATOM 0 HG LEU A 29 -2.764 0.775 1.156 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -5.072 1.258 1.867 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -4.699 1.995 0.291 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -5.684 0.515 0.370 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -3.988 -0.849 2.550 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -4.556 -1.675 1.079 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -2.821 -1.651 1.472 1.00 0.00 H new ATOM 395 N PHE A 30 -0.664 1.481 -0.071 1.00 0.00 N ATOM 396 CA PHE A 30 0.745 1.506 0.308 1.00 0.00 C ATOM 397 C PHE A 30 0.984 0.677 1.566 1.00 0.00 C ATOM 398 O PHE A 30 0.093 0.487 2.394 1.00 0.00 O ATOM 399 CB PHE A 30 1.208 2.947 0.537 1.00 0.00 C ATOM 400 CG PHE A 30 1.724 3.616 -0.704 1.00 0.00 C ATOM 401 CD1 PHE A 30 0.995 3.576 -1.882 1.00 0.00 C ATOM 402 CD2 PHE A 30 2.938 4.284 -0.693 1.00 0.00 C ATOM 403 CE1 PHE A 30 1.470 4.190 -3.026 1.00 0.00 C ATOM 404 CE2 PHE A 30 3.416 4.900 -1.834 1.00 0.00 C ATOM 405 CZ PHE A 30 2.681 4.854 -3.001 1.00 0.00 C ATOM 0 H PHE A 30 -1.297 1.860 0.633 1.00 0.00 H new ATOM 0 HA PHE A 30 1.323 1.071 -0.508 1.00 0.00 H new ATOM 0 HB2 PHE A 30 0.376 3.528 0.934 1.00 0.00 H new ATOM 0 HB3 PHE A 30 1.991 2.952 1.295 1.00 0.00 H new ATOM 0 HD1 PHE A 30 0.047 3.060 -1.907 1.00 0.00 H new ATOM 0 HD2 PHE A 30 3.517 4.324 0.218 1.00 0.00 H new ATOM 0 HE1 PHE A 30 0.894 4.151 -3.939 1.00 0.00 H new ATOM 0 HE2 PHE A 30 4.364 5.417 -1.812 1.00 0.00 H new ATOM 0 HZ PHE A 30 3.052 5.336 -3.893 1.00 0.00 H new ATOM 415 N PRO A 31 2.217 0.170 1.714 1.00 0.00 N ATOM 416 CA PRO A 31 3.287 0.390 0.736 1.00 0.00 C ATOM 417 C PRO A 31 3.033 -0.350 -0.574 1.00 0.00 C ATOM 418 O PRO A 31 3.316 0.167 -1.655 1.00 0.00 O ATOM 419 CB PRO A 31 4.527 -0.171 1.434 1.00 0.00 C ATOM 420 CG PRO A 31 3.999 -1.178 2.397 1.00 0.00 C ATOM 421 CD PRO A 31 2.662 -0.657 2.848 1.00 0.00 C ATOM 0 HA PRO A 31 3.377 1.440 0.458 1.00 0.00 H new ATOM 0 HB2 PRO A 31 5.211 -0.628 0.719 1.00 0.00 H new ATOM 0 HB3 PRO A 31 5.081 0.615 1.947 1.00 0.00 H new ATOM 0 HG2 PRO A 31 3.898 -2.155 1.924 1.00 0.00 H new ATOM 0 HG3 PRO A 31 4.675 -1.302 3.243 1.00 0.00 H new ATOM 0 HD2 PRO A 31 1.963 -1.468 3.052 1.00 0.00 H new ATOM 0 HD3 PRO A 31 2.747 -0.071 3.763 1.00 0.00 H new ATOM 429 N CYS A 32 2.498 -1.563 -0.470 1.00 0.00 N ATOM 430 CA CYS A 32 2.207 -2.373 -1.646 1.00 0.00 C ATOM 431 C CYS A 32 1.143 -3.421 -1.334 1.00 0.00 C ATOM 432 O CYS A 32 1.144 -4.020 -0.258 1.00 0.00 O ATOM 433 CB CYS A 32 3.480 -3.057 -2.148 1.00 0.00 C ATOM 434 SG CYS A 32 4.737 -3.328 -0.857 1.00 0.00 S ATOM 0 H CYS A 32 2.258 -2.006 0.417 1.00 0.00 H new ATOM 0 HA CYS A 32 1.826 -1.713 -2.425 1.00 0.00 H new ATOM 0 HB2 CYS A 32 3.214 -4.018 -2.588 1.00 0.00 H new ATOM 0 HB3 CYS A 32 3.916 -2.452 -2.943 1.00 0.00 H new ATOM 0 HG CYS A 32 4.298 -4.202 -0.001 1.00 0.00 H new ATOM 439 N ARG A 33 0.237 -3.637 -2.283 1.00 0.00 N ATOM 440 CA ARG A 33 -0.834 -4.612 -2.109 1.00 0.00 C ATOM 441 C ARG A 33 -0.315 -6.032 -2.319 1.00 0.00 C ATOM 442 O ARG A 33 -0.812 -6.981 -1.714 1.00 0.00 O ATOM 443 CB ARG A 33 -1.976 -4.325 -3.083 1.00 0.00 C ATOM 444 CG ARG A 33 -1.631 -4.627 -4.533 1.00 0.00 C ATOM 445 CD ARG A 33 -1.980 -6.061 -4.901 1.00 0.00 C ATOM 446 NE ARG A 33 -1.248 -6.516 -6.080 1.00 0.00 N ATOM 447 CZ ARG A 33 -1.013 -7.795 -6.351 1.00 0.00 C ATOM 448 NH1 ARG A 33 -1.451 -8.741 -5.531 1.00 0.00 N ATOM 449 NH2 ARG A 33 -0.341 -8.130 -7.445 1.00 0.00 N ATOM 0 H ARG A 33 0.223 -3.150 -3.179 1.00 0.00 H new ATOM 0 HA ARG A 33 -1.207 -4.527 -1.088 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -2.845 -4.916 -2.795 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -2.261 -3.276 -2.997 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -2.169 -3.941 -5.187 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -0.567 -4.456 -4.698 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -1.755 -6.716 -4.059 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -3.051 -6.137 -5.087 1.00 0.00 H new ATOM 0 HE ARG A 33 -0.898 -5.813 -6.731 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -1.970 -8.487 -4.690 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -1.269 -9.722 -5.741 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -0.004 -7.405 -8.079 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -0.161 -9.112 -7.652 1.00 0.00 H new ATOM 463 N VAL A 34 0.687 -6.169 -3.182 1.00 0.00 N ATOM 464 CA VAL A 34 1.272 -7.471 -3.472 1.00 0.00 C ATOM 465 C VAL A 34 1.300 -8.351 -2.227 1.00 0.00 C ATOM 466 O VAL A 34 1.052 -9.555 -2.299 1.00 0.00 O ATOM 467 CB VAL A 34 2.705 -7.333 -4.021 1.00 0.00 C ATOM 468 CG1 VAL A 34 2.707 -6.525 -5.310 1.00 0.00 C ATOM 469 CG2 VAL A 34 3.615 -6.697 -2.981 1.00 0.00 C ATOM 0 H VAL A 34 1.110 -5.393 -3.692 1.00 0.00 H new ATOM 0 HA VAL A 34 0.643 -7.938 -4.230 1.00 0.00 H new ATOM 0 HB VAL A 34 3.088 -8.329 -4.244 1.00 0.00 H new ATOM 0 HG11 VAL A 34 3.727 -6.438 -5.683 1.00 0.00 H new ATOM 0 HG12 VAL A 34 2.090 -7.027 -6.055 1.00 0.00 H new ATOM 0 HG13 VAL A 34 2.305 -5.530 -5.117 1.00 0.00 H new ATOM 0 HG21 VAL A 34 4.623 -6.607 -3.386 1.00 0.00 H new ATOM 0 HG22 VAL A 34 3.238 -5.707 -2.724 1.00 0.00 H new ATOM 0 HG23 VAL A 34 3.637 -7.320 -2.087 1.00 0.00 H new ATOM 479 N CYS A 35 1.604 -7.742 -1.086 1.00 0.00 N ATOM 480 CA CYS A 35 1.664 -8.469 0.177 1.00 0.00 C ATOM 481 C CYS A 35 0.288 -8.535 0.833 1.00 0.00 C ATOM 482 O CYS A 35 -0.336 -7.507 1.098 1.00 0.00 O ATOM 483 CB CYS A 35 2.663 -7.803 1.125 1.00 0.00 C ATOM 484 SG CYS A 35 2.585 -5.983 1.127 1.00 0.00 S ATOM 0 H CYS A 35 1.813 -6.747 -1.010 1.00 0.00 H new ATOM 0 HA CYS A 35 1.995 -9.486 -0.033 1.00 0.00 H new ATOM 0 HB2 CYS A 35 2.484 -8.165 2.137 1.00 0.00 H new ATOM 0 HB3 CYS A 35 3.671 -8.113 0.850 1.00 0.00 H new ATOM 0 HG CYS A 35 1.625 -5.589 0.344 1.00 0.00 H new ATOM 489 N THR A 36 -0.180 -9.752 1.094 1.00 0.00 N ATOM 490 CA THR A 36 -1.481 -9.953 1.718 1.00 0.00 C ATOM 491 C THR A 36 -1.772 -8.864 2.744 1.00 0.00 C ATOM 492 O THR A 36 -2.725 -8.099 2.597 1.00 0.00 O ATOM 493 CB THR A 36 -1.567 -11.328 2.407 1.00 0.00 C ATOM 494 OG1 THR A 36 -1.304 -12.368 1.458 1.00 0.00 O ATOM 495 CG2 THR A 36 -2.939 -11.537 3.028 1.00 0.00 C ATOM 0 H THR A 36 0.324 -10.613 0.882 1.00 0.00 H new ATOM 0 HA THR A 36 -2.224 -9.907 0.922 1.00 0.00 H new ATOM 0 HB THR A 36 -0.819 -11.361 3.199 1.00 0.00 H new ATOM 0 HG1 THR A 36 -1.359 -13.239 1.904 1.00 0.00 H new ATOM 0 HG21 THR A 36 -2.976 -12.515 3.509 1.00 0.00 H new ATOM 0 HG22 THR A 36 -3.125 -10.761 3.770 1.00 0.00 H new ATOM 0 HG23 THR A 36 -3.702 -11.486 2.251 1.00 0.00 H new ATOM 503 N ARG A 37 -0.946 -8.800 3.783 1.00 0.00 N ATOM 504 CA ARG A 37 -1.117 -7.804 4.835 1.00 0.00 C ATOM 505 C ARG A 37 -0.719 -6.417 4.338 1.00 0.00 C ATOM 506 O ARG A 37 0.424 -6.193 3.940 1.00 0.00 O ATOM 507 CB ARG A 37 -0.282 -8.178 6.061 1.00 0.00 C ATOM 508 CG ARG A 37 -0.822 -7.607 7.362 1.00 0.00 C ATOM 509 CD ARG A 37 -0.214 -8.302 8.570 1.00 0.00 C ATOM 510 NE ARG A 37 -0.522 -7.605 9.815 1.00 0.00 N ATOM 511 CZ ARG A 37 0.213 -6.613 10.305 1.00 0.00 C ATOM 512 NH1 ARG A 37 1.296 -6.204 9.656 1.00 0.00 N ATOM 513 NH2 ARG A 37 -0.132 -6.028 11.444 1.00 0.00 N ATOM 0 H ARG A 37 -0.152 -9.426 3.919 1.00 0.00 H new ATOM 0 HA ARG A 37 -2.170 -7.783 5.115 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -0.237 -9.264 6.142 1.00 0.00 H new ATOM 0 HB3 ARG A 37 0.739 -7.826 5.916 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -0.607 -6.539 7.409 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -1.906 -7.716 7.386 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -0.587 -9.325 8.625 1.00 0.00 H new ATOM 0 HD3 ARG A 37 0.867 -8.363 8.447 1.00 0.00 H new ATOM 0 HE ARG A 37 -1.348 -7.896 10.338 1.00 0.00 H new ATOM 0 HH11 ARG A 37 1.565 -6.652 8.780 1.00 0.00 H new ATOM 0 HH12 ARG A 37 1.859 -5.442 10.033 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -0.963 -6.340 11.946 1.00 0.00 H new ATOM 0 HH22 ARG A 37 0.434 -5.266 11.818 1.00 0.00 H new ATOM 527 N VAL A 38 -1.670 -5.488 4.366 1.00 0.00 N ATOM 528 CA VAL A 38 -1.419 -4.123 3.921 1.00 0.00 C ATOM 529 C VAL A 38 -1.427 -3.152 5.095 1.00 0.00 C ATOM 530 O VAL A 38 -2.185 -3.322 6.051 1.00 0.00 O ATOM 531 CB VAL A 38 -2.466 -3.669 2.886 1.00 0.00 C ATOM 532 CG1 VAL A 38 -2.427 -4.565 1.658 1.00 0.00 C ATOM 533 CG2 VAL A 38 -3.856 -3.659 3.505 1.00 0.00 C ATOM 0 H VAL A 38 -2.622 -5.657 4.692 1.00 0.00 H new ATOM 0 HA VAL A 38 -0.433 -4.118 3.456 1.00 0.00 H new ATOM 0 HB VAL A 38 -2.225 -2.653 2.572 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -3.173 -4.229 0.938 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -1.437 -4.517 1.204 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -2.642 -5.593 1.950 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -4.584 -3.336 2.760 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -4.109 -4.662 3.848 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -3.873 -2.972 4.351 1.00 0.00 H new ATOM 543 N PHE A 39 -0.578 -2.132 5.019 1.00 0.00 N ATOM 544 CA PHE A 39 -0.486 -1.132 6.076 1.00 0.00 C ATOM 545 C PHE A 39 -0.057 0.219 5.512 1.00 0.00 C ATOM 546 O PHE A 39 1.079 0.387 5.068 1.00 0.00 O ATOM 547 CB PHE A 39 0.504 -1.586 7.151 1.00 0.00 C ATOM 548 CG PHE A 39 1.651 -2.391 6.610 1.00 0.00 C ATOM 549 CD1 PHE A 39 2.746 -1.763 6.038 1.00 0.00 C ATOM 550 CD2 PHE A 39 1.634 -3.775 6.672 1.00 0.00 C ATOM 551 CE1 PHE A 39 3.801 -2.502 5.537 1.00 0.00 C ATOM 552 CE2 PHE A 39 2.687 -4.518 6.174 1.00 0.00 C ATOM 553 CZ PHE A 39 3.773 -3.880 5.607 1.00 0.00 C ATOM 0 H PHE A 39 0.056 -1.976 4.236 1.00 0.00 H new ATOM 0 HA PHE A 39 -1.474 -1.021 6.524 1.00 0.00 H new ATOM 0 HB2 PHE A 39 0.897 -0.709 7.665 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -0.027 -2.180 7.895 1.00 0.00 H new ATOM 0 HD1 PHE A 39 2.775 -0.685 5.983 1.00 0.00 H new ATOM 0 HD2 PHE A 39 0.788 -4.279 7.115 1.00 0.00 H new ATOM 0 HE1 PHE A 39 4.647 -2.001 5.091 1.00 0.00 H new ATOM 0 HE2 PHE A 39 2.661 -5.596 6.228 1.00 0.00 H new ATOM 0 HZ PHE A 39 4.599 -4.458 5.219 1.00 0.00 H new ATOM 563 N HIS A 40 -0.976 1.179 5.530 1.00 0.00 N ATOM 564 CA HIS A 40 -0.694 2.517 5.021 1.00 0.00 C ATOM 565 C HIS A 40 0.595 3.067 5.622 1.00 0.00 C ATOM 566 O HIS A 40 0.853 2.906 6.816 1.00 0.00 O ATOM 567 CB HIS A 40 -1.858 3.459 5.329 1.00 0.00 C ATOM 568 CG HIS A 40 -3.169 2.993 4.775 1.00 0.00 C ATOM 569 ND1 HIS A 40 -4.378 3.551 5.131 1.00 0.00 N ATOM 570 CD2 HIS A 40 -3.456 2.018 3.881 1.00 0.00 C ATOM 571 CE1 HIS A 40 -5.352 2.937 4.484 1.00 0.00 C ATOM 572 NE2 HIS A 40 -4.819 2.003 3.718 1.00 0.00 N ATOM 0 H HIS A 40 -1.922 1.056 5.891 1.00 0.00 H new ATOM 0 HA HIS A 40 -0.569 2.449 3.940 1.00 0.00 H new ATOM 0 HB2 HIS A 40 -1.949 3.570 6.410 1.00 0.00 H new ATOM 0 HB3 HIS A 40 -1.633 4.446 4.925 1.00 0.00 H new ATOM 0 HD1 HIS A 40 -4.501 4.319 5.791 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -2.745 1.372 3.388 1.00 0.00 H new ATOM 0 HE1 HIS A 40 -6.405 3.161 4.567 1.00 0.00 H new ATOM 580 N ASP A 41 1.402 3.715 4.790 1.00 0.00 N ATOM 581 CA ASP A 41 2.664 4.290 5.240 1.00 0.00 C ATOM 582 C ASP A 41 2.425 5.380 6.279 1.00 0.00 C ATOM 583 O ASP A 41 3.210 5.545 7.213 1.00 0.00 O ATOM 584 CB ASP A 41 3.441 4.862 4.053 1.00 0.00 C ATOM 585 CG ASP A 41 4.363 3.839 3.418 1.00 0.00 C ATOM 586 OD1 ASP A 41 3.960 2.663 3.311 1.00 0.00 O ATOM 587 OD2 ASP A 41 5.489 4.216 3.030 1.00 0.00 O ATOM 0 H ASP A 41 1.205 3.855 3.799 1.00 0.00 H new ATOM 0 HA ASP A 41 3.252 3.496 5.701 1.00 0.00 H new ATOM 0 HB2 ASP A 41 2.738 5.228 3.304 1.00 0.00 H new ATOM 0 HB3 ASP A 41 4.027 5.719 4.385 1.00 0.00 H new ATOM 592 N GLY A 42 1.335 6.123 6.111 1.00 0.00 N ATOM 593 CA GLY A 42 1.013 7.189 7.042 1.00 0.00 C ATOM 594 C GLY A 42 0.562 6.665 8.391 1.00 0.00 C ATOM 595 O GLY A 42 0.841 7.271 9.426 1.00 0.00 O ATOM 0 H GLY A 42 0.669 6.006 5.347 1.00 0.00 H new ATOM 0 HA2 GLY A 42 1.887 7.826 7.177 1.00 0.00 H new ATOM 0 HA3 GLY A 42 0.227 7.813 6.617 1.00 0.00 H new ATOM 599 N CYS A 43 -0.137 5.535 8.381 1.00 0.00 N ATOM 600 CA CYS A 43 -0.630 4.930 9.612 1.00 0.00 C ATOM 601 C CYS A 43 0.528 4.493 10.505 1.00 0.00 C ATOM 602 O CYS A 43 0.566 4.815 11.693 1.00 0.00 O ATOM 603 CB CYS A 43 -1.523 3.729 9.293 1.00 0.00 C ATOM 604 SG CYS A 43 -3.251 4.166 8.917 1.00 0.00 S ATOM 0 H CYS A 43 -0.375 5.020 7.533 1.00 0.00 H new ATOM 0 HA CYS A 43 -1.216 5.678 10.146 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -1.102 3.192 8.443 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -1.509 3.044 10.141 1.00 0.00 H new ATOM 0 HG CYS A 43 -3.948 4.164 10.015 1.00 0.00 H new ATOM 609 N LEU A 44 1.471 3.758 9.924 1.00 0.00 N ATOM 610 CA LEU A 44 2.631 3.278 10.666 1.00 0.00 C ATOM 611 C LEU A 44 3.371 4.435 11.329 1.00 0.00 C ATOM 612 O LEU A 44 3.548 4.455 12.547 1.00 0.00 O ATOM 613 CB LEU A 44 3.577 2.517 9.735 1.00 0.00 C ATOM 614 CG LEU A 44 2.954 1.376 8.931 1.00 0.00 C ATOM 615 CD1 LEU A 44 3.830 1.023 7.739 1.00 0.00 C ATOM 616 CD2 LEU A 44 2.738 0.156 9.816 1.00 0.00 C ATOM 0 H LEU A 44 1.454 3.482 8.942 1.00 0.00 H new ATOM 0 HA LEU A 44 2.279 2.603 11.446 1.00 0.00 H new ATOM 0 HB2 LEU A 44 4.017 3.229 9.037 1.00 0.00 H new ATOM 0 HB3 LEU A 44 4.393 2.110 10.332 1.00 0.00 H new ATOM 0 HG LEU A 44 1.984 1.706 8.558 1.00 0.00 H new ATOM 0 HD11 LEU A 44 3.371 0.209 7.178 1.00 0.00 H new ATOM 0 HD12 LEU A 44 3.934 1.895 7.093 1.00 0.00 H new ATOM 0 HD13 LEU A 44 4.814 0.712 8.090 1.00 0.00 H new ATOM 0 HD21 LEU A 44 2.294 -0.647 9.227 1.00 0.00 H new ATOM 0 HD22 LEU A 44 3.695 -0.176 10.218 1.00 0.00 H new ATOM 0 HD23 LEU A 44 2.070 0.416 10.637 1.00 0.00 H new ATOM 628 N ARG A 45 3.800 5.396 10.519 1.00 0.00 N ATOM 629 CA ARG A 45 4.521 6.558 11.027 1.00 0.00 C ATOM 630 C ARG A 45 3.741 7.232 12.153 1.00 0.00 C ATOM 631 O ARG A 45 4.328 7.746 13.106 1.00 0.00 O ATOM 632 CB ARG A 45 4.777 7.560 9.900 1.00 0.00 C ATOM 633 CG ARG A 45 3.547 8.361 9.506 1.00 0.00 C ATOM 634 CD ARG A 45 3.924 9.616 8.733 1.00 0.00 C ATOM 635 NE ARG A 45 2.757 10.261 8.136 1.00 0.00 N ATOM 636 CZ ARG A 45 2.834 11.305 7.319 1.00 0.00 C ATOM 637 NH1 ARG A 45 4.014 11.819 7.003 1.00 0.00 N ATOM 638 NH2 ARG A 45 1.727 11.838 6.816 1.00 0.00 N ATOM 0 H ARG A 45 3.661 5.394 9.508 1.00 0.00 H new ATOM 0 HA ARG A 45 5.477 6.216 11.423 1.00 0.00 H new ATOM 0 HB2 ARG A 45 5.564 8.248 10.209 1.00 0.00 H new ATOM 0 HB3 ARG A 45 5.146 7.024 9.026 1.00 0.00 H new ATOM 0 HG2 ARG A 45 2.888 7.742 8.898 1.00 0.00 H new ATOM 0 HG3 ARG A 45 2.989 8.637 10.401 1.00 0.00 H new ATOM 0 HD2 ARG A 45 4.424 10.317 9.401 1.00 0.00 H new ATOM 0 HD3 ARG A 45 4.637 9.359 7.950 1.00 0.00 H new ATOM 0 HE ARG A 45 1.834 9.889 8.359 1.00 0.00 H new ATOM 0 HH11 ARG A 45 4.867 11.413 7.388 1.00 0.00 H new ATOM 0 HH12 ARG A 45 4.069 12.621 6.375 1.00 0.00 H new ATOM 0 HH21 ARG A 45 0.817 11.446 7.057 1.00 0.00 H new ATOM 0 HH22 ARG A 45 1.787 12.640 6.189 1.00 0.00 H new ATOM 652 N ARG A 46 2.417 7.224 12.036 1.00 0.00 N ATOM 653 CA ARG A 46 1.558 7.836 13.043 1.00 0.00 C ATOM 654 C ARG A 46 1.547 7.007 14.324 1.00 0.00 C ATOM 655 O ARG A 46 2.099 7.416 15.344 1.00 0.00 O ATOM 656 CB ARG A 46 0.133 7.984 12.506 1.00 0.00 C ATOM 657 CG ARG A 46 -0.703 8.994 13.272 1.00 0.00 C ATOM 658 CD ARG A 46 -1.088 8.472 14.647 1.00 0.00 C ATOM 659 NE ARG A 46 -1.848 7.228 14.566 1.00 0.00 N ATOM 660 CZ ARG A 46 -3.158 7.179 14.352 1.00 0.00 C ATOM 661 NH1 ARG A 46 -3.850 8.299 14.196 1.00 0.00 N ATOM 662 NH2 ARG A 46 -3.780 6.008 14.291 1.00 0.00 N ATOM 0 H ARG A 46 1.916 6.801 11.255 1.00 0.00 H new ATOM 0 HA ARG A 46 1.957 8.824 13.273 1.00 0.00 H new ATOM 0 HB2 ARG A 46 0.177 8.282 11.458 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -0.362 7.014 12.541 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -0.144 9.924 13.378 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -1.604 9.227 12.705 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -0.187 8.309 15.238 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -1.679 9.225 15.168 1.00 0.00 H new ATOM 0 HE ARG A 46 -1.345 6.348 14.680 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -3.377 9.201 14.240 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -4.856 8.258 14.032 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -3.252 5.143 14.409 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -4.786 5.973 14.127 1.00 0.00 H new ATOM 676 N MET A 47 0.913 5.840 14.262 1.00 0.00 N ATOM 677 CA MET A 47 0.831 4.954 15.417 1.00 0.00 C ATOM 678 C MET A 47 2.199 4.780 16.068 1.00 0.00 C ATOM 679 O MET A 47 2.313 4.728 17.292 1.00 0.00 O ATOM 680 CB MET A 47 0.274 3.591 15.002 1.00 0.00 C ATOM 681 CG MET A 47 -1.221 3.604 14.723 1.00 0.00 C ATOM 682 SD MET A 47 -2.208 3.461 16.225 1.00 0.00 S ATOM 683 CE MET A 47 -2.473 1.691 16.289 1.00 0.00 C ATOM 0 H MET A 47 0.449 5.487 13.425 1.00 0.00 H new ATOM 0 HA MET A 47 0.158 5.408 16.144 1.00 0.00 H new ATOM 0 HB2 MET A 47 0.799 3.250 14.110 1.00 0.00 H new ATOM 0 HB3 MET A 47 0.482 2.867 15.790 1.00 0.00 H new ATOM 0 HG2 MET A 47 -1.483 4.528 14.207 1.00 0.00 H new ATOM 0 HG3 MET A 47 -1.468 2.783 14.050 1.00 0.00 H new ATOM 0 HE1 MET A 47 -3.070 1.444 17.167 1.00 0.00 H new ATOM 0 HE2 MET A 47 -2.999 1.369 15.390 1.00 0.00 H new ATOM 0 HE3 MET A 47 -1.512 1.181 16.349 1.00 0.00 H new ATOM 693 N GLY A 48 3.237 4.692 15.241 1.00 0.00 N ATOM 694 CA GLY A 48 4.583 4.524 15.755 1.00 0.00 C ATOM 695 C GLY A 48 5.088 3.102 15.610 1.00 0.00 C ATOM 696 O GLY A 48 5.252 2.389 16.600 1.00 0.00 O ATOM 0 H GLY A 48 3.169 4.734 14.224 1.00 0.00 H new ATOM 0 HA2 GLY A 48 5.256 5.200 15.228 1.00 0.00 H new ATOM 0 HA3 GLY A 48 4.604 4.808 16.807 1.00 0.00 H new ATOM 700 N TYR A 49 5.331 2.687 14.371 1.00 0.00 N ATOM 701 CA TYR A 49 5.815 1.339 14.099 1.00 0.00 C ATOM 702 C TYR A 49 7.137 1.378 13.338 1.00 0.00 C ATOM 703 O TYR A 49 8.086 0.674 13.684 1.00 0.00 O ATOM 704 CB TYR A 49 4.776 0.554 13.297 1.00 0.00 C ATOM 705 CG TYR A 49 3.621 0.051 14.133 1.00 0.00 C ATOM 706 CD1 TYR A 49 3.836 -0.806 15.206 1.00 0.00 C ATOM 707 CD2 TYR A 49 2.315 0.429 13.849 1.00 0.00 C ATOM 708 CE1 TYR A 49 2.784 -1.269 15.972 1.00 0.00 C ATOM 709 CE2 TYR A 49 1.257 -0.028 14.610 1.00 0.00 C ATOM 710 CZ TYR A 49 1.496 -0.877 15.670 1.00 0.00 C ATOM 711 OH TYR A 49 0.445 -1.336 16.430 1.00 0.00 O ATOM 0 H TYR A 49 5.201 3.264 13.540 1.00 0.00 H new ATOM 0 HA TYR A 49 5.981 0.840 15.054 1.00 0.00 H new ATOM 0 HB2 TYR A 49 4.388 1.189 12.501 1.00 0.00 H new ATOM 0 HB3 TYR A 49 5.264 -0.295 12.818 1.00 0.00 H new ATOM 0 HD1 TYR A 49 4.843 -1.115 15.445 1.00 0.00 H new ATOM 0 HD2 TYR A 49 2.123 1.092 13.018 1.00 0.00 H new ATOM 0 HE1 TYR A 49 2.969 -1.934 16.803 1.00 0.00 H new ATOM 0 HE2 TYR A 49 0.248 0.278 14.376 1.00 0.00 H new ATOM 0 HH TYR A 49 -0.394 -0.965 16.086 1.00 0.00 H new ATOM 721 N ILE A 50 7.191 2.207 12.300 1.00 0.00 N ATOM 722 CA ILE A 50 8.396 2.340 11.491 1.00 0.00 C ATOM 723 C ILE A 50 9.248 3.513 11.964 1.00 0.00 C ATOM 724 O ILE A 50 10.473 3.488 11.846 1.00 0.00 O ATOM 725 CB ILE A 50 8.055 2.535 10.002 1.00 0.00 C ATOM 726 CG1 ILE A 50 7.135 3.745 9.821 1.00 0.00 C ATOM 727 CG2 ILE A 50 7.406 1.279 9.438 1.00 0.00 C ATOM 728 CD1 ILE A 50 7.006 4.195 8.382 1.00 0.00 C ATOM 0 H ILE A 50 6.414 2.796 12.000 1.00 0.00 H new ATOM 0 HA ILE A 50 8.959 1.414 11.608 1.00 0.00 H new ATOM 0 HB ILE A 50 8.979 2.720 9.454 1.00 0.00 H new ATOM 0 HG12 ILE A 50 6.145 3.500 10.207 1.00 0.00 H new ATOM 0 HG13 ILE A 50 7.515 4.573 10.420 1.00 0.00 H new ATOM 0 HG21 ILE A 50 7.171 1.433 8.385 1.00 0.00 H new ATOM 0 HG22 ILE A 50 8.093 0.438 9.538 1.00 0.00 H new ATOM 0 HG23 ILE A 50 6.489 1.065 9.987 1.00 0.00 H new ATOM 0 HD11 ILE A 50 6.340 5.056 8.328 1.00 0.00 H new ATOM 0 HD12 ILE A 50 7.988 4.472 7.998 1.00 0.00 H new ATOM 0 HD13 ILE A 50 6.597 3.382 7.782 1.00 0.00 H new