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 180:sc= -0.0188 USER MOD Set 1.2: A 35 CYS SG : rot -112:sc= -1.09 USER MOD Set 2.1: A 18 CYS SG : rot -1:sc= 0.941 USER MOD Set 2.2: A 21 CYS SG : rot 71:sc= -0.154 USER MOD Set 2.3: A 40 HIS : no HD1:sc= -0.0242 X(o=0.07,f=-0.26) USER MOD Set 2.4: A 43 CYS SG : rot 123:sc= -0.693 USER MOD Single : A 17 MET CE :methyl 163:sc= -0.333 (180deg=-0.832) 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 -7.453 -6.711 0.808 1.00 0.00 N ATOM 192 CA GLU A 16 -6.470 -5.689 1.150 1.00 0.00 C ATOM 193 C GLU A 16 -7.088 -4.618 2.045 1.00 0.00 C ATOM 194 O GLU A 16 -7.771 -3.714 1.566 1.00 0.00 O ATOM 195 CB GLU A 16 -5.907 -5.047 -0.120 1.00 0.00 C ATOM 196 CG GLU A 16 -5.183 -6.025 -1.028 1.00 0.00 C ATOM 197 CD GLU A 16 -3.957 -6.632 -0.373 1.00 0.00 C ATOM 198 OE1 GLU A 16 -4.124 -7.489 0.520 1.00 0.00 O ATOM 199 OE2 GLU A 16 -2.830 -6.248 -0.753 1.00 0.00 O ATOM 0 HA GLU A 16 -5.658 -6.169 1.696 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -6.723 -4.585 -0.675 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -5.220 -4.249 0.161 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -5.868 -6.822 -1.317 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -4.885 -5.513 -1.943 1.00 0.00 H new ATOM 206 N MET A 17 -6.842 -4.729 3.346 1.00 0.00 N ATOM 207 CA MET A 17 -7.373 -3.770 4.308 1.00 0.00 C ATOM 208 C MET A 17 -6.294 -3.337 5.295 1.00 0.00 C ATOM 209 O MET A 17 -5.700 -4.166 5.985 1.00 0.00 O ATOM 210 CB MET A 17 -8.558 -4.375 5.062 1.00 0.00 C ATOM 211 CG MET A 17 -9.718 -4.763 4.160 1.00 0.00 C ATOM 212 SD MET A 17 -10.350 -3.373 3.203 1.00 0.00 S ATOM 213 CE MET A 17 -11.979 -3.179 3.923 1.00 0.00 C ATOM 0 H MET A 17 -6.279 -5.473 3.758 1.00 0.00 H new ATOM 0 HA MET A 17 -7.712 -2.891 3.759 1.00 0.00 H new ATOM 0 HB2 MET A 17 -8.220 -5.257 5.605 1.00 0.00 H new ATOM 0 HB3 MET A 17 -8.910 -3.659 5.805 1.00 0.00 H new ATOM 0 HG2 MET A 17 -9.396 -5.551 3.479 1.00 0.00 H new ATOM 0 HG3 MET A 17 -10.523 -5.176 4.768 1.00 0.00 H new ATOM 0 HE1 MET A 17 -12.376 -2.197 3.665 1.00 0.00 H new ATOM 0 HE2 MET A 17 -12.642 -3.952 3.536 1.00 0.00 H new ATOM 0 HE3 MET A 17 -11.911 -3.269 5.007 1.00 0.00 H new ATOM 223 N CYS A 18 -6.044 -2.033 5.358 1.00 0.00 N ATOM 224 CA CYS A 18 -5.037 -1.489 6.260 1.00 0.00 C ATOM 225 C CYS A 18 -5.128 -2.144 7.635 1.00 0.00 C ATOM 226 O CYS A 18 -6.213 -2.271 8.204 1.00 0.00 O ATOM 227 CB CYS A 18 -5.205 0.026 6.392 1.00 0.00 C ATOM 228 SG CYS A 18 -3.881 0.841 7.343 1.00 0.00 S ATOM 0 H CYS A 18 -6.526 -1.333 4.794 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.055 -1.703 5.839 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -5.244 0.465 5.395 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -6.162 0.234 6.870 1.00 0.00 H new ATOM 0 HG CYS A 18 -3.033 -0.052 7.759 1.00 0.00 H new ATOM 233 N ASP A 19 -3.981 -2.558 8.164 1.00 0.00 N ATOM 234 CA ASP A 19 -3.930 -3.198 9.473 1.00 0.00 C ATOM 235 C ASP A 19 -4.180 -2.184 10.584 1.00 0.00 C ATOM 236 O ASP A 19 -4.196 -2.532 11.765 1.00 0.00 O ATOM 237 CB ASP A 19 -2.576 -3.878 9.680 1.00 0.00 C ATOM 238 CG ASP A 19 -2.669 -5.094 10.580 1.00 0.00 C ATOM 239 OD1 ASP A 19 -2.959 -4.921 11.782 1.00 0.00 O ATOM 240 OD2 ASP A 19 -2.453 -6.218 10.081 1.00 0.00 O ATOM 0 H ASP A 19 -3.075 -2.462 7.706 1.00 0.00 H new ATOM 0 HA ASP A 19 -4.716 -3.953 9.512 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -2.171 -4.176 8.713 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -1.876 -3.163 10.112 1.00 0.00 H new ATOM 245 N VAL A 20 -4.373 -0.927 10.199 1.00 0.00 N ATOM 246 CA VAL A 20 -4.621 0.139 11.162 1.00 0.00 C ATOM 247 C VAL A 20 -5.978 0.792 10.923 1.00 0.00 C ATOM 248 O VAL A 20 -6.641 1.234 11.861 1.00 0.00 O ATOM 249 CB VAL A 20 -3.526 1.220 11.099 1.00 0.00 C ATOM 250 CG1 VAL A 20 -3.786 2.305 12.133 1.00 0.00 C ATOM 251 CG2 VAL A 20 -2.152 0.598 11.301 1.00 0.00 C ATOM 0 H VAL A 20 -4.362 -0.622 9.226 1.00 0.00 H new ATOM 0 HA VAL A 20 -4.611 -0.320 12.150 1.00 0.00 H new ATOM 0 HB VAL A 20 -3.550 1.680 10.111 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -3.002 3.060 12.073 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -4.753 2.770 11.938 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -3.790 1.864 13.130 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -1.390 1.376 11.253 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -2.113 0.111 12.275 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -1.968 -0.139 10.519 1.00 0.00 H new ATOM 261 N CYS A 21 -6.386 0.848 9.660 1.00 0.00 N ATOM 262 CA CYS A 21 -7.665 1.446 9.294 1.00 0.00 C ATOM 263 C CYS A 21 -8.650 0.379 8.825 1.00 0.00 C ATOM 264 O CYS A 21 -9.862 0.527 8.984 1.00 0.00 O ATOM 265 CB CYS A 21 -7.466 2.491 8.195 1.00 0.00 C ATOM 266 SG CYS A 21 -6.265 3.795 8.616 1.00 0.00 S ATOM 0 H CYS A 21 -5.849 0.486 8.872 1.00 0.00 H new ATOM 0 HA CYS A 21 -8.077 1.932 10.178 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -7.136 1.988 7.286 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -8.427 2.955 7.972 1.00 0.00 H new ATOM 0 HG CYS A 21 -5.064 3.297 8.611 1.00 0.00 H new ATOM 271 N GLU A 22 -8.121 -0.694 8.248 1.00 0.00 N ATOM 272 CA GLU A 22 -8.954 -1.785 7.755 1.00 0.00 C ATOM 273 C GLU A 22 -9.903 -1.295 6.666 1.00 0.00 C ATOM 274 O GLU A 22 -11.091 -1.619 6.670 1.00 0.00 O ATOM 275 CB GLU A 22 -9.754 -2.403 8.904 1.00 0.00 C ATOM 276 CG GLU A 22 -8.890 -3.095 9.945 1.00 0.00 C ATOM 277 CD GLU A 22 -9.709 -3.778 11.023 1.00 0.00 C ATOM 278 OE1 GLU A 22 -10.287 -3.065 11.870 1.00 0.00 O ATOM 279 OE2 GLU A 22 -9.773 -5.025 11.019 1.00 0.00 O ATOM 0 H GLU A 22 -7.120 -0.832 8.110 1.00 0.00 H new ATOM 0 HA GLU A 22 -8.299 -2.544 7.327 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -10.338 -1.622 9.390 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -10.463 -3.123 8.496 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -8.256 -3.833 9.453 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -8.227 -2.363 10.407 1.00 0.00 H new ATOM 286 N VAL A 23 -9.370 -0.513 5.732 1.00 0.00 N ATOM 287 CA VAL A 23 -10.168 0.021 4.636 1.00 0.00 C ATOM 288 C VAL A 23 -9.341 0.140 3.360 1.00 0.00 C ATOM 289 O VAL A 23 -8.246 0.701 3.369 1.00 0.00 O ATOM 290 CB VAL A 23 -10.750 1.403 4.987 1.00 0.00 C ATOM 291 CG1 VAL A 23 -11.738 1.290 6.137 1.00 0.00 C ATOM 292 CG2 VAL A 23 -9.635 2.380 5.325 1.00 0.00 C ATOM 0 H VAL A 23 -8.389 -0.236 5.713 1.00 0.00 H new ATOM 0 HA VAL A 23 -10.987 -0.679 4.471 1.00 0.00 H new ATOM 0 HB VAL A 23 -11.285 1.784 4.117 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -12.139 2.276 6.371 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -12.554 0.625 5.852 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -11.231 0.887 7.014 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -10.064 3.351 5.570 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -9.070 2.006 6.179 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -8.970 2.484 4.468 1.00 0.00 H new ATOM 302 N TRP A 24 -9.872 -0.393 2.266 1.00 0.00 N ATOM 303 CA TRP A 24 -9.182 -0.347 0.982 1.00 0.00 C ATOM 304 C TRP A 24 -9.688 0.814 0.134 1.00 0.00 C ATOM 305 O TRP A 24 -10.647 1.494 0.502 1.00 0.00 O ATOM 306 CB TRP A 24 -9.372 -1.665 0.229 1.00 0.00 C ATOM 307 CG TRP A 24 -10.585 -1.676 -0.652 1.00 0.00 C ATOM 308 CD1 TRP A 24 -11.877 -1.890 -0.265 1.00 0.00 C ATOM 309 CD2 TRP A 24 -10.617 -1.467 -2.068 1.00 0.00 C ATOM 310 NE1 TRP A 24 -12.711 -1.825 -1.356 1.00 0.00 N ATOM 311 CE2 TRP A 24 -11.962 -1.567 -2.474 1.00 0.00 C ATOM 312 CE3 TRP A 24 -9.640 -1.204 -3.032 1.00 0.00 C ATOM 313 CZ2 TRP A 24 -12.352 -1.413 -3.801 1.00 0.00 C ATOM 314 CZ3 TRP A 24 -10.029 -1.052 -4.349 1.00 0.00 C ATOM 315 CH2 TRP A 24 -11.375 -1.156 -4.724 1.00 0.00 C ATOM 0 H TRP A 24 -10.778 -0.862 2.242 1.00 0.00 H new ATOM 0 HA TRP A 24 -8.120 -0.197 1.174 1.00 0.00 H new ATOM 0 HB2 TRP A 24 -8.488 -1.858 -0.379 1.00 0.00 H new ATOM 0 HB3 TRP A 24 -9.448 -2.479 0.950 1.00 0.00 H new ATOM 0 HD1 TRP A 24 -12.197 -2.082 0.749 1.00 0.00 H new ATOM 0 HE1 TRP A 24 -13.723 -1.949 -1.336 1.00 0.00 H new ATOM 0 HE3 TRP A 24 -8.600 -1.121 -2.753 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 -13.389 -1.493 -4.092 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 -9.282 -0.849 -5.103 1.00 0.00 H new ATOM 0 HH2 TRP A 24 -11.647 -1.031 -5.762 1.00 0.00 H new ATOM 326 N THR A 25 -9.038 1.038 -1.005 1.00 0.00 N ATOM 327 CA THR A 25 -9.423 2.117 -1.905 1.00 0.00 C ATOM 328 C THR A 25 -9.119 1.759 -3.355 1.00 0.00 C ATOM 329 O THR A 25 -8.139 1.073 -3.643 1.00 0.00 O ATOM 330 CB THR A 25 -8.697 3.429 -1.550 1.00 0.00 C ATOM 331 OG1 THR A 25 -7.299 3.182 -1.367 1.00 0.00 O ATOM 332 CG2 THR A 25 -9.278 4.043 -0.285 1.00 0.00 C ATOM 0 H THR A 25 -8.242 0.486 -1.325 1.00 0.00 H new ATOM 0 HA THR A 25 -10.497 2.260 -1.786 1.00 0.00 H new ATOM 0 HB THR A 25 -8.837 4.130 -2.373 1.00 0.00 H new ATOM 0 HG1 THR A 25 -6.845 4.021 -1.143 1.00 0.00 H new ATOM 0 HG21 THR A 25 -8.750 4.968 -0.054 1.00 0.00 H new ATOM 0 HG22 THR A 25 -10.336 4.257 -0.437 1.00 0.00 H new ATOM 0 HG23 THR A 25 -9.165 3.344 0.544 1.00 0.00 H new ATOM 340 N ALA A 26 -9.966 2.228 -4.265 1.00 0.00 N ATOM 341 CA ALA A 26 -9.786 1.959 -5.686 1.00 0.00 C ATOM 342 C ALA A 26 -8.336 2.170 -6.107 1.00 0.00 C ATOM 343 O ALA A 26 -7.794 1.407 -6.904 1.00 0.00 O ATOM 344 CB ALA A 26 -10.711 2.841 -6.512 1.00 0.00 C ATOM 0 H ALA A 26 -10.784 2.796 -4.043 1.00 0.00 H new ATOM 0 HA ALA A 26 -10.040 0.915 -5.867 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -10.566 2.629 -7.571 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -11.747 2.637 -6.240 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -10.484 3.889 -6.317 1.00 0.00 H new ATOM 350 N GLU A 27 -7.714 3.213 -5.565 1.00 0.00 N ATOM 351 CA GLU A 27 -6.326 3.525 -5.885 1.00 0.00 C ATOM 352 C GLU A 27 -5.382 2.488 -5.281 1.00 0.00 C ATOM 353 O GLU A 27 -5.806 1.609 -4.532 1.00 0.00 O ATOM 354 CB GLU A 27 -5.963 4.920 -5.374 1.00 0.00 C ATOM 355 CG GLU A 27 -5.914 5.020 -3.858 1.00 0.00 C ATOM 356 CD GLU A 27 -5.739 6.446 -3.372 1.00 0.00 C ATOM 357 OE1 GLU A 27 -6.748 7.180 -3.313 1.00 0.00 O ATOM 358 OE2 GLU A 27 -4.595 6.828 -3.051 1.00 0.00 O ATOM 0 H GLU A 27 -8.149 3.855 -4.903 1.00 0.00 H new ATOM 0 HA GLU A 27 -6.216 3.503 -6.969 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -4.992 5.205 -5.780 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -6.691 5.637 -5.754 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -6.833 4.608 -3.441 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -5.092 4.409 -3.484 1.00 0.00 H new ATOM 365 N SER A 28 -4.100 2.599 -5.615 1.00 0.00 N ATOM 366 CA SER A 28 -3.096 1.670 -5.110 1.00 0.00 C ATOM 367 C SER A 28 -3.014 1.732 -3.588 1.00 0.00 C ATOM 368 O SER A 28 -2.995 2.814 -2.999 1.00 0.00 O ATOM 369 CB SER A 28 -1.728 1.985 -5.719 1.00 0.00 C ATOM 370 OG SER A 28 -0.790 0.966 -5.419 1.00 0.00 O ATOM 0 H SER A 28 -3.732 3.323 -6.233 1.00 0.00 H new ATOM 0 HA SER A 28 -3.392 0.662 -5.399 1.00 0.00 H new ATOM 0 HB2 SER A 28 -1.823 2.090 -6.800 1.00 0.00 H new ATOM 0 HB3 SER A 28 -1.367 2.940 -5.337 1.00 0.00 H new ATOM 0 HG SER A 28 0.076 1.190 -5.821 1.00 0.00 H new ATOM 376 N LEU A 29 -2.967 0.564 -2.957 1.00 0.00 N ATOM 377 CA LEU A 29 -2.888 0.483 -1.503 1.00 0.00 C ATOM 378 C LEU A 29 -1.451 0.246 -1.048 1.00 0.00 C ATOM 379 O LEU A 29 -0.788 -0.682 -1.512 1.00 0.00 O ATOM 380 CB LEU A 29 -3.791 -0.637 -0.985 1.00 0.00 C ATOM 381 CG LEU A 29 -4.376 -0.435 0.413 1.00 0.00 C ATOM 382 CD1 LEU A 29 -5.293 -1.591 0.780 1.00 0.00 C ATOM 383 CD2 LEU A 29 -3.264 -0.288 1.442 1.00 0.00 C ATOM 0 H LEU A 29 -2.982 -0.340 -3.429 1.00 0.00 H new ATOM 0 HA LEU A 29 -3.227 1.434 -1.092 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -4.615 -0.766 -1.687 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -3.221 -1.566 -0.988 1.00 0.00 H new ATOM 0 HG LEU A 29 -4.964 0.483 0.410 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -5.700 -1.430 1.778 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -6.110 -1.650 0.060 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -4.728 -2.523 0.765 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -3.700 -0.145 2.431 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -2.648 -1.187 1.443 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -2.646 0.574 1.190 1.00 0.00 H new ATOM 395 N PHE A 30 -0.977 1.089 -0.137 1.00 0.00 N ATOM 396 CA PHE A 30 0.382 0.971 0.381 1.00 0.00 C ATOM 397 C PHE A 30 0.444 -0.053 1.511 1.00 0.00 C ATOM 398 O PHE A 30 -0.539 -0.310 2.205 1.00 0.00 O ATOM 399 CB PHE A 30 0.880 2.328 0.879 1.00 0.00 C ATOM 400 CG PHE A 30 1.176 3.301 -0.227 1.00 0.00 C ATOM 401 CD1 PHE A 30 0.235 3.559 -1.210 1.00 0.00 C ATOM 402 CD2 PHE A 30 2.394 3.957 -0.281 1.00 0.00 C ATOM 403 CE1 PHE A 30 0.505 4.453 -2.229 1.00 0.00 C ATOM 404 CE2 PHE A 30 2.670 4.853 -1.298 1.00 0.00 C ATOM 405 CZ PHE A 30 1.723 5.101 -2.272 1.00 0.00 C ATOM 0 H PHE A 30 -1.513 1.861 0.258 1.00 0.00 H new ATOM 0 HA PHE A 30 1.026 0.632 -0.430 1.00 0.00 H new ATOM 0 HB2 PHE A 30 0.130 2.760 1.541 1.00 0.00 H new ATOM 0 HB3 PHE A 30 1.782 2.179 1.473 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -0.720 3.056 -1.180 1.00 0.00 H new ATOM 0 HD2 PHE A 30 3.137 3.767 0.479 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -0.236 4.644 -2.991 1.00 0.00 H new ATOM 0 HE2 PHE A 30 3.624 5.358 -1.330 1.00 0.00 H new ATOM 0 HZ PHE A 30 1.935 5.801 -3.066 1.00 0.00 H new ATOM 415 N PRO A 31 1.629 -0.654 1.700 1.00 0.00 N ATOM 416 CA PRO A 31 2.806 -0.355 0.879 1.00 0.00 C ATOM 417 C PRO A 31 2.663 -0.870 -0.549 1.00 0.00 C ATOM 418 O PRO A 31 2.863 -0.128 -1.511 1.00 0.00 O ATOM 419 CB PRO A 31 3.938 -1.091 1.602 1.00 0.00 C ATOM 420 CG PRO A 31 3.262 -2.197 2.337 1.00 0.00 C ATOM 421 CD PRO A 31 1.911 -1.668 2.729 1.00 0.00 C ATOM 0 HA PRO A 31 2.971 0.718 0.779 1.00 0.00 H new ATOM 0 HB2 PRO A 31 4.674 -1.476 0.896 1.00 0.00 H new ATOM 0 HB3 PRO A 31 4.469 -0.428 2.285 1.00 0.00 H new ATOM 0 HG2 PRO A 31 3.167 -3.082 1.708 1.00 0.00 H new ATOM 0 HG3 PRO A 31 3.836 -2.490 3.216 1.00 0.00 H new ATOM 0 HD2 PRO A 31 1.157 -2.455 2.734 1.00 0.00 H new ATOM 0 HD3 PRO A 31 1.924 -1.233 3.728 1.00 0.00 H new ATOM 429 N CYS A 32 2.317 -2.147 -0.680 1.00 0.00 N ATOM 430 CA CYS A 32 2.146 -2.762 -1.991 1.00 0.00 C ATOM 431 C CYS A 32 0.838 -3.545 -2.058 1.00 0.00 C ATOM 432 O CYS A 32 0.058 -3.554 -1.105 1.00 0.00 O ATOM 433 CB CYS A 32 3.324 -3.689 -2.299 1.00 0.00 C ATOM 434 SG CYS A 32 4.872 -3.229 -1.457 1.00 0.00 S ATOM 0 H CYS A 32 2.150 -2.776 0.106 1.00 0.00 H new ATOM 0 HA CYS A 32 2.112 -1.967 -2.736 1.00 0.00 H new ATOM 0 HB2 CYS A 32 3.056 -4.706 -2.014 1.00 0.00 H new ATOM 0 HB3 CYS A 32 3.496 -3.695 -3.375 1.00 0.00 H new ATOM 0 HG CYS A 32 5.808 -4.072 -1.778 1.00 0.00 H new ATOM 439 N ARG A 33 0.604 -4.200 -3.191 1.00 0.00 N ATOM 440 CA ARG A 33 -0.610 -4.984 -3.383 1.00 0.00 C ATOM 441 C ARG A 33 -0.310 -6.478 -3.300 1.00 0.00 C ATOM 442 O ARG A 33 -1.130 -7.260 -2.817 1.00 0.00 O ATOM 443 CB ARG A 33 -1.246 -4.656 -4.736 1.00 0.00 C ATOM 444 CG ARG A 33 -0.548 -5.316 -5.914 1.00 0.00 C ATOM 445 CD ARG A 33 0.729 -4.582 -6.289 1.00 0.00 C ATOM 446 NE ARG A 33 1.077 -4.774 -7.694 1.00 0.00 N ATOM 447 CZ ARG A 33 0.479 -4.136 -8.694 1.00 0.00 C ATOM 448 NH1 ARG A 33 -0.493 -3.270 -8.444 1.00 0.00 N ATOM 449 NH2 ARG A 33 0.852 -4.364 -9.946 1.00 0.00 N ATOM 0 H ARG A 33 1.239 -4.203 -3.989 1.00 0.00 H new ATOM 0 HA ARG A 33 -1.309 -4.725 -2.588 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -2.290 -4.968 -4.722 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -1.238 -3.575 -4.879 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -0.314 -6.351 -5.666 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -1.221 -5.338 -6.771 1.00 0.00 H new ATOM 0 HD2 ARG A 33 0.608 -3.518 -6.088 1.00 0.00 H new ATOM 0 HD3 ARG A 33 1.547 -4.934 -5.661 1.00 0.00 H new ATOM 0 HE ARG A 33 1.820 -5.435 -7.920 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -0.783 -3.092 -7.482 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -0.951 -2.781 -9.213 1.00 0.00 H new ATOM 0 HH21 ARG A 33 1.599 -5.030 -10.142 1.00 0.00 H new ATOM 0 HH22 ARG A 33 0.392 -3.873 -10.713 1.00 0.00 H new ATOM 463 N VAL A 34 0.869 -6.868 -3.773 1.00 0.00 N ATOM 464 CA VAL A 34 1.277 -8.267 -3.750 1.00 0.00 C ATOM 465 C VAL A 34 1.305 -8.810 -2.326 1.00 0.00 C ATOM 466 O VAL A 34 0.890 -9.941 -2.073 1.00 0.00 O ATOM 467 CB VAL A 34 2.667 -8.457 -4.387 1.00 0.00 C ATOM 468 CG1 VAL A 34 2.617 -8.158 -5.878 1.00 0.00 C ATOM 469 CG2 VAL A 34 3.695 -7.576 -3.694 1.00 0.00 C ATOM 0 H VAL A 34 1.559 -6.234 -4.177 1.00 0.00 H new ATOM 0 HA VAL A 34 0.539 -8.820 -4.331 1.00 0.00 H new ATOM 0 HB VAL A 34 2.967 -9.497 -4.259 1.00 0.00 H new ATOM 0 HG11 VAL A 34 3.608 -8.298 -6.310 1.00 0.00 H new ATOM 0 HG12 VAL A 34 1.912 -8.834 -6.361 1.00 0.00 H new ATOM 0 HG13 VAL A 34 2.296 -7.128 -6.032 1.00 0.00 H new ATOM 0 HG21 VAL A 34 4.671 -7.723 -4.157 1.00 0.00 H new ATOM 0 HG22 VAL A 34 3.402 -6.531 -3.790 1.00 0.00 H new ATOM 0 HG23 VAL A 34 3.750 -7.842 -2.638 1.00 0.00 H new ATOM 479 N CYS A 35 1.796 -7.995 -1.399 1.00 0.00 N ATOM 480 CA CYS A 35 1.878 -8.391 0.002 1.00 0.00 C ATOM 481 C CYS A 35 0.525 -8.239 0.691 1.00 0.00 C ATOM 482 O CYS A 35 0.133 -7.138 1.078 1.00 0.00 O ATOM 483 CB CYS A 35 2.931 -7.552 0.730 1.00 0.00 C ATOM 484 SG CYS A 35 2.859 -5.773 0.347 1.00 0.00 S ATOM 0 H CYS A 35 2.143 -7.056 -1.593 1.00 0.00 H new ATOM 0 HA CYS A 35 2.169 -9.441 0.040 1.00 0.00 H new ATOM 0 HB2 CYS A 35 2.808 -7.687 1.805 1.00 0.00 H new ATOM 0 HB3 CYS A 35 3.921 -7.928 0.473 1.00 0.00 H new ATOM 0 HG CYS A 35 3.924 -5.428 -0.315 1.00 0.00 H new ATOM 489 N THR A 36 -0.184 -9.353 0.841 1.00 0.00 N ATOM 490 CA THR A 36 -1.494 -9.344 1.482 1.00 0.00 C ATOM 491 C THR A 36 -1.561 -8.290 2.582 1.00 0.00 C ATOM 492 O THR A 36 -2.429 -7.416 2.564 1.00 0.00 O ATOM 493 CB THR A 36 -1.833 -10.720 2.085 1.00 0.00 C ATOM 494 OG1 THR A 36 -1.741 -11.734 1.077 1.00 0.00 O ATOM 495 CG2 THR A 36 -3.231 -10.719 2.684 1.00 0.00 C ATOM 0 H THR A 36 0.126 -10.273 0.528 1.00 0.00 H new ATOM 0 HA THR A 36 -2.223 -9.104 0.708 1.00 0.00 H new ATOM 0 HB THR A 36 -1.115 -10.931 2.878 1.00 0.00 H new ATOM 0 HG1 THR A 36 -1.956 -12.606 1.469 1.00 0.00 H new ATOM 0 HG21 THR A 36 -3.448 -11.701 3.104 1.00 0.00 H new ATOM 0 HG22 THR A 36 -3.289 -9.967 3.471 1.00 0.00 H new ATOM 0 HG23 THR A 36 -3.960 -10.488 1.907 1.00 0.00 H new ATOM 503 N ARG A 37 -0.640 -8.377 3.535 1.00 0.00 N ATOM 504 CA ARG A 37 -0.596 -7.430 4.643 1.00 0.00 C ATOM 505 C ARG A 37 -0.449 -6.000 4.130 1.00 0.00 C ATOM 506 O ARG A 37 0.635 -5.585 3.719 1.00 0.00 O ATOM 507 CB ARG A 37 0.563 -7.767 5.584 1.00 0.00 C ATOM 508 CG ARG A 37 0.489 -7.049 6.921 1.00 0.00 C ATOM 509 CD ARG A 37 -0.389 -7.800 7.910 1.00 0.00 C ATOM 510 NE ARG A 37 0.314 -8.926 8.521 1.00 0.00 N ATOM 511 CZ ARG A 37 1.102 -8.809 9.585 1.00 0.00 C ATOM 512 NH1 ARG A 37 1.288 -7.623 10.150 1.00 0.00 N ATOM 513 NH2 ARG A 37 1.708 -9.879 10.083 1.00 0.00 N ATOM 0 H ARG A 37 0.086 -9.093 3.563 1.00 0.00 H new ATOM 0 HA ARG A 37 -1.535 -7.507 5.192 1.00 0.00 H new ATOM 0 HB2 ARG A 37 0.577 -8.843 5.759 1.00 0.00 H new ATOM 0 HB3 ARG A 37 1.503 -7.511 5.095 1.00 0.00 H new ATOM 0 HG2 ARG A 37 1.492 -6.941 7.333 1.00 0.00 H new ATOM 0 HG3 ARG A 37 0.095 -6.043 6.774 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -0.724 -7.116 8.690 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -1.281 -8.163 7.400 1.00 0.00 H new ATOM 0 HE ARG A 37 0.194 -9.851 8.109 1.00 0.00 H new ATOM 0 HH11 ARG A 37 0.826 -6.798 9.768 1.00 0.00 H new ATOM 0 HH12 ARG A 37 1.893 -7.536 10.966 1.00 0.00 H new ATOM 0 HH21 ARG A 37 1.569 -10.792 9.649 1.00 0.00 H new ATOM 0 HH22 ARG A 37 2.313 -9.789 10.899 1.00 0.00 H new ATOM 527 N VAL A 38 -1.547 -5.252 4.158 1.00 0.00 N ATOM 528 CA VAL A 38 -1.541 -3.869 3.696 1.00 0.00 C ATOM 529 C VAL A 38 -1.558 -2.898 4.872 1.00 0.00 C ATOM 530 O VAL A 38 -2.346 -3.048 5.805 1.00 0.00 O ATOM 531 CB VAL A 38 -2.748 -3.576 2.786 1.00 0.00 C ATOM 532 CG1 VAL A 38 -2.649 -4.375 1.495 1.00 0.00 C ATOM 533 CG2 VAL A 38 -4.050 -3.878 3.512 1.00 0.00 C ATOM 0 H VAL A 38 -2.452 -5.580 4.496 1.00 0.00 H new ATOM 0 HA VAL A 38 -0.623 -3.729 3.125 1.00 0.00 H new ATOM 0 HB VAL A 38 -2.740 -2.516 2.531 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -3.510 -4.155 0.864 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -1.734 -4.103 0.968 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -2.631 -5.440 1.727 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -4.892 -3.665 2.853 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -4.071 -4.929 3.799 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -4.121 -3.257 4.405 1.00 0.00 H new ATOM 543 N PHE A 39 -0.682 -1.899 4.820 1.00 0.00 N ATOM 544 CA PHE A 39 -0.595 -0.902 5.880 1.00 0.00 C ATOM 545 C PHE A 39 -0.113 0.437 5.330 1.00 0.00 C ATOM 546 O PHE A 39 0.978 0.533 4.768 1.00 0.00 O ATOM 547 CB PHE A 39 0.349 -1.382 6.985 1.00 0.00 C ATOM 548 CG PHE A 39 1.447 -2.279 6.487 1.00 0.00 C ATOM 549 CD1 PHE A 39 1.256 -3.648 6.401 1.00 0.00 C ATOM 550 CD2 PHE A 39 2.670 -1.751 6.105 1.00 0.00 C ATOM 551 CE1 PHE A 39 2.264 -4.475 5.943 1.00 0.00 C ATOM 552 CE2 PHE A 39 3.681 -2.573 5.646 1.00 0.00 C ATOM 553 CZ PHE A 39 3.479 -3.938 5.566 1.00 0.00 C ATOM 0 H PHE A 39 -0.022 -1.759 4.055 1.00 0.00 H new ATOM 0 HA PHE A 39 -1.592 -0.765 6.298 1.00 0.00 H new ATOM 0 HB2 PHE A 39 0.793 -0.515 7.475 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -0.229 -1.914 7.741 1.00 0.00 H new ATOM 0 HD1 PHE A 39 0.308 -4.074 6.695 1.00 0.00 H new ATOM 0 HD2 PHE A 39 2.835 -0.685 6.167 1.00 0.00 H new ATOM 0 HE1 PHE A 39 2.102 -5.541 5.880 1.00 0.00 H new ATOM 0 HE2 PHE A 39 4.629 -2.149 5.350 1.00 0.00 H new ATOM 0 HZ PHE A 39 4.269 -4.583 5.210 1.00 0.00 H new ATOM 563 N HIS A 40 -0.936 1.468 5.495 1.00 0.00 N ATOM 564 CA HIS A 40 -0.594 2.803 5.016 1.00 0.00 C ATOM 565 C HIS A 40 0.697 3.299 5.661 1.00 0.00 C ATOM 566 O HIS A 40 0.798 3.383 6.884 1.00 0.00 O ATOM 567 CB HIS A 40 -1.733 3.780 5.309 1.00 0.00 C ATOM 568 CG HIS A 40 -3.049 3.356 4.734 1.00 0.00 C ATOM 569 ND1 HIS A 40 -4.262 3.752 5.259 1.00 0.00 N ATOM 570 CD2 HIS A 40 -3.340 2.568 3.673 1.00 0.00 C ATOM 571 CE1 HIS A 40 -5.240 3.223 4.546 1.00 0.00 C ATOM 572 NE2 HIS A 40 -4.707 2.502 3.577 1.00 0.00 N ATOM 0 H HIS A 40 -1.844 1.405 5.956 1.00 0.00 H new ATOM 0 HA HIS A 40 -0.441 2.747 3.938 1.00 0.00 H new ATOM 0 HB2 HIS A 40 -1.836 3.891 6.388 1.00 0.00 H new ATOM 0 HB3 HIS A 40 -1.471 4.760 4.911 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -2.628 2.081 3.023 1.00 0.00 H new ATOM 0 HE1 HIS A 40 -6.296 3.357 4.725 1.00 0.00 H new ATOM 0 HE2 HIS A 40 -5.227 1.980 2.871 1.00 0.00 H new ATOM 580 N ASP A 41 1.680 3.623 4.830 1.00 0.00 N ATOM 581 CA ASP A 41 2.965 4.110 5.318 1.00 0.00 C ATOM 582 C ASP A 41 2.772 5.080 6.480 1.00 0.00 C ATOM 583 O ASP A 41 3.380 4.926 7.538 1.00 0.00 O ATOM 584 CB ASP A 41 3.738 4.795 4.190 1.00 0.00 C ATOM 585 CG ASP A 41 5.059 5.371 4.660 1.00 0.00 C ATOM 586 OD1 ASP A 41 5.038 6.363 5.418 1.00 0.00 O ATOM 587 OD2 ASP A 41 6.115 4.830 4.269 1.00 0.00 O ATOM 0 H ASP A 41 1.612 3.557 3.814 1.00 0.00 H new ATOM 0 HA ASP A 41 3.539 3.254 5.673 1.00 0.00 H new ATOM 0 HB2 ASP A 41 3.922 4.077 3.391 1.00 0.00 H new ATOM 0 HB3 ASP A 41 3.127 5.593 3.767 1.00 0.00 H new ATOM 592 N GLY A 42 1.922 6.081 6.273 1.00 0.00 N ATOM 593 CA GLY A 42 1.664 7.062 7.312 1.00 0.00 C ATOM 594 C GLY A 42 1.182 6.428 8.601 1.00 0.00 C ATOM 595 O GLY A 42 1.793 6.607 9.655 1.00 0.00 O ATOM 0 H GLY A 42 1.408 6.230 5.405 1.00 0.00 H new ATOM 0 HA2 GLY A 42 2.575 7.628 7.507 1.00 0.00 H new ATOM 0 HA3 GLY A 42 0.917 7.773 6.959 1.00 0.00 H new ATOM 599 N CYS A 43 0.082 5.687 8.519 1.00 0.00 N ATOM 600 CA CYS A 43 -0.484 5.026 9.689 1.00 0.00 C ATOM 601 C CYS A 43 0.619 4.488 10.597 1.00 0.00 C ATOM 602 O CYS A 43 0.465 4.439 11.818 1.00 0.00 O ATOM 603 CB CYS A 43 -1.408 3.885 9.260 1.00 0.00 C ATOM 604 SG CYS A 43 -3.148 4.379 9.043 1.00 0.00 S ATOM 0 H CYS A 43 -0.435 5.529 7.654 1.00 0.00 H new ATOM 0 HA CYS A 43 -1.063 5.763 10.246 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -1.041 3.467 8.323 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -1.357 3.091 10.005 1.00 0.00 H new ATOM 0 HG CYS A 43 -3.533 4.092 7.835 1.00 0.00 H new ATOM 609 N LEU A 44 1.731 4.086 9.992 1.00 0.00 N ATOM 610 CA LEU A 44 2.860 3.551 10.744 1.00 0.00 C ATOM 611 C LEU A 44 3.448 4.610 11.672 1.00 0.00 C ATOM 612 O LEU A 44 3.677 4.356 12.854 1.00 0.00 O ATOM 613 CB LEU A 44 3.939 3.039 9.788 1.00 0.00 C ATOM 614 CG LEU A 44 3.491 1.989 8.771 1.00 0.00 C ATOM 615 CD1 LEU A 44 4.438 1.959 7.582 1.00 0.00 C ATOM 616 CD2 LEU A 44 3.409 0.616 9.424 1.00 0.00 C ATOM 0 H LEU A 44 1.875 4.120 8.983 1.00 0.00 H new ATOM 0 HA LEU A 44 2.499 2.722 11.352 1.00 0.00 H new ATOM 0 HB2 LEU A 44 4.349 3.891 9.245 1.00 0.00 H new ATOM 0 HB3 LEU A 44 4.751 2.618 10.381 1.00 0.00 H new ATOM 0 HG LEU A 44 2.498 2.259 8.412 1.00 0.00 H new ATOM 0 HD11 LEU A 44 4.103 1.206 6.869 1.00 0.00 H new ATOM 0 HD12 LEU A 44 4.448 2.936 7.100 1.00 0.00 H new ATOM 0 HD13 LEU A 44 5.443 1.713 7.924 1.00 0.00 H new ATOM 0 HD21 LEU A 44 3.089 -0.119 8.686 1.00 0.00 H new ATOM 0 HD22 LEU A 44 4.389 0.338 9.811 1.00 0.00 H new ATOM 0 HD23 LEU A 44 2.690 0.645 10.243 1.00 0.00 H new ATOM 628 N ARG A 45 3.686 5.799 11.127 1.00 0.00 N ATOM 629 CA ARG A 45 4.245 6.898 11.905 1.00 0.00 C ATOM 630 C ARG A 45 3.172 7.551 12.771 1.00 0.00 C ATOM 631 O ARG A 45 3.451 8.013 13.878 1.00 0.00 O ATOM 632 CB ARG A 45 4.872 7.940 10.978 1.00 0.00 C ATOM 633 CG ARG A 45 3.871 8.933 10.412 1.00 0.00 C ATOM 634 CD ARG A 45 4.509 9.835 9.367 1.00 0.00 C ATOM 635 NE ARG A 45 3.556 10.241 8.338 1.00 0.00 N ATOM 636 CZ ARG A 45 2.573 11.110 8.548 1.00 0.00 C ATOM 637 NH1 ARG A 45 2.416 11.661 9.744 1.00 0.00 N ATOM 638 NH2 ARG A 45 1.746 11.429 7.562 1.00 0.00 N ATOM 0 H ARG A 45 3.500 6.026 10.150 1.00 0.00 H new ATOM 0 HA ARG A 45 5.017 6.492 12.558 1.00 0.00 H new ATOM 0 HB2 ARG A 45 5.641 8.485 11.525 1.00 0.00 H new ATOM 0 HB3 ARG A 45 5.369 7.428 10.154 1.00 0.00 H new ATOM 0 HG2 ARG A 45 3.035 8.394 9.967 1.00 0.00 H new ATOM 0 HG3 ARG A 45 3.464 9.542 11.220 1.00 0.00 H new ATOM 0 HD2 ARG A 45 4.916 10.721 9.853 1.00 0.00 H new ATOM 0 HD3 ARG A 45 5.345 9.314 8.901 1.00 0.00 H new ATOM 0 HE ARG A 45 3.650 9.835 7.407 1.00 0.00 H new ATOM 0 HH11 ARG A 45 3.050 11.418 10.505 1.00 0.00 H new ATOM 0 HH12 ARG A 45 1.661 12.328 9.903 1.00 0.00 H new ATOM 0 HH21 ARG A 45 1.864 11.007 6.641 1.00 0.00 H new ATOM 0 HH22 ARG A 45 0.992 12.096 7.725 1.00 0.00 H new ATOM 652 N ARG A 46 1.947 7.587 12.259 1.00 0.00 N ATOM 653 CA ARG A 46 0.832 8.186 12.985 1.00 0.00 C ATOM 654 C ARG A 46 0.568 7.437 14.288 1.00 0.00 C ATOM 655 O ARG A 46 0.278 8.047 15.317 1.00 0.00 O ATOM 656 CB ARG A 46 -0.428 8.184 12.119 1.00 0.00 C ATOM 657 CG ARG A 46 -1.452 9.229 12.531 1.00 0.00 C ATOM 658 CD ARG A 46 -2.292 8.751 13.705 1.00 0.00 C ATOM 659 NE ARG A 46 -3.550 9.486 13.811 1.00 0.00 N ATOM 660 CZ ARG A 46 -4.378 9.380 14.845 1.00 0.00 C ATOM 661 NH1 ARG A 46 -4.081 8.576 15.856 1.00 0.00 N ATOM 662 NH2 ARG A 46 -5.505 10.082 14.869 1.00 0.00 N ATOM 0 H ARG A 46 1.700 7.209 11.344 1.00 0.00 H new ATOM 0 HA ARG A 46 1.098 9.216 13.225 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -0.145 8.355 11.080 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -0.889 7.197 12.166 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -0.942 10.154 12.800 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -2.102 9.457 11.686 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -2.502 7.687 13.592 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -1.725 8.868 14.628 1.00 0.00 H new ATOM 0 HE ARG A 46 -3.807 10.115 13.050 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -3.215 8.037 15.842 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -4.718 8.496 16.648 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -5.736 10.703 14.093 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -6.140 10.000 15.663 1.00 0.00 H new ATOM 676 N MET A 47 0.669 6.113 14.236 1.00 0.00 N ATOM 677 CA MET A 47 0.441 5.282 15.412 1.00 0.00 C ATOM 678 C MET A 47 1.753 4.992 16.134 1.00 0.00 C ATOM 679 O MET A 47 1.906 5.310 17.313 1.00 0.00 O ATOM 680 CB MET A 47 -0.236 3.970 15.012 1.00 0.00 C ATOM 681 CG MET A 47 0.102 2.808 15.931 1.00 0.00 C ATOM 682 SD MET A 47 -0.807 2.865 17.487 1.00 0.00 S ATOM 683 CE MET A 47 -2.327 2.040 17.023 1.00 0.00 C ATOM 0 H MET A 47 0.907 5.593 13.392 1.00 0.00 H new ATOM 0 HA MET A 47 -0.214 5.828 16.091 1.00 0.00 H new ATOM 0 HB2 MET A 47 -1.316 4.115 15.005 1.00 0.00 H new ATOM 0 HB3 MET A 47 0.058 3.715 13.994 1.00 0.00 H new ATOM 0 HG2 MET A 47 -0.118 1.870 15.421 1.00 0.00 H new ATOM 0 HG3 MET A 47 1.172 2.814 16.139 1.00 0.00 H new ATOM 0 HE1 MET A 47 -2.995 1.997 17.883 1.00 0.00 H new ATOM 0 HE2 MET A 47 -2.809 2.592 16.217 1.00 0.00 H new ATOM 0 HE3 MET A 47 -2.103 1.028 16.686 1.00 0.00 H new ATOM 693 N GLY A 48 2.696 4.385 15.420 1.00 0.00 N ATOM 694 CA GLY A 48 3.982 4.062 16.010 1.00 0.00 C ATOM 695 C GLY A 48 4.455 2.671 15.642 1.00 0.00 C ATOM 696 O GLY A 48 4.423 1.758 16.467 1.00 0.00 O ATOM 0 H GLY A 48 2.592 4.111 14.443 1.00 0.00 H new ATOM 0 HA2 GLY A 48 4.722 4.792 15.683 1.00 0.00 H new ATOM 0 HA3 GLY A 48 3.911 4.143 17.095 1.00 0.00 H new ATOM 700 N TYR A 49 4.894 2.506 14.399 1.00 0.00 N ATOM 701 CA TYR A 49 5.373 1.215 13.922 1.00 0.00 C ATOM 702 C TYR A 49 6.833 1.301 13.487 1.00 0.00 C ATOM 703 O TYR A 49 7.626 0.400 13.759 1.00 0.00 O ATOM 704 CB TYR A 49 4.510 0.726 12.757 1.00 0.00 C ATOM 705 CG TYR A 49 3.289 -0.050 13.191 1.00 0.00 C ATOM 706 CD1 TYR A 49 2.093 0.599 13.473 1.00 0.00 C ATOM 707 CD2 TYR A 49 3.329 -1.432 13.320 1.00 0.00 C ATOM 708 CE1 TYR A 49 0.974 -0.107 13.871 1.00 0.00 C ATOM 709 CE2 TYR A 49 2.215 -2.147 13.717 1.00 0.00 C ATOM 710 CZ TYR A 49 1.040 -1.479 13.992 1.00 0.00 C ATOM 711 OH TYR A 49 -0.074 -2.185 14.387 1.00 0.00 O ATOM 0 H TYR A 49 4.928 3.251 13.703 1.00 0.00 H new ATOM 0 HA TYR A 49 5.300 0.503 14.744 1.00 0.00 H new ATOM 0 HB2 TYR A 49 4.193 1.585 12.166 1.00 0.00 H new ATOM 0 HB3 TYR A 49 5.117 0.097 12.106 1.00 0.00 H new ATOM 0 HD1 TYR A 49 2.037 1.673 13.379 1.00 0.00 H new ATOM 0 HD2 TYR A 49 4.248 -1.958 13.106 1.00 0.00 H new ATOM 0 HE1 TYR A 49 0.052 0.413 14.086 1.00 0.00 H new ATOM 0 HE2 TYR A 49 2.264 -3.222 13.811 1.00 0.00 H new ATOM 0 HH TYR A 49 0.140 -3.141 14.421 1.00 0.00 H new ATOM 721 N ILE A 50 7.179 2.392 12.812 1.00 0.00 N ATOM 722 CA ILE A 50 8.542 2.598 12.340 1.00 0.00 C ATOM 723 C ILE A 50 9.205 3.763 13.068 1.00 0.00 C ATOM 724 O ILE A 50 10.389 3.708 13.396 1.00 0.00 O ATOM 725 CB ILE A 50 8.581 2.865 10.824 1.00 0.00 C ATOM 726 CG1 ILE A 50 7.717 4.079 10.477 1.00 0.00 C ATOM 727 CG2 ILE A 50 8.111 1.637 10.058 1.00 0.00 C ATOM 728 CD1 ILE A 50 7.842 4.517 9.035 1.00 0.00 C ATOM 0 H ILE A 50 6.534 3.147 12.580 1.00 0.00 H new ATOM 0 HA ILE A 50 9.090 1.680 12.551 1.00 0.00 H new ATOM 0 HB ILE A 50 9.609 3.079 10.533 1.00 0.00 H new ATOM 0 HG12 ILE A 50 6.674 3.844 10.688 1.00 0.00 H new ATOM 0 HG13 ILE A 50 7.994 4.910 11.126 1.00 0.00 H new ATOM 0 HG21 ILE A 50 8.144 1.841 8.988 1.00 0.00 H new ATOM 0 HG22 ILE A 50 8.763 0.794 10.287 1.00 0.00 H new ATOM 0 HG23 ILE A 50 7.089 1.395 10.350 1.00 0.00 H new ATOM 0 HD11 ILE A 50 7.202 5.382 8.861 1.00 0.00 H new ATOM 0 HD12 ILE A 50 8.878 4.783 8.824 1.00 0.00 H new ATOM 0 HD13 ILE A 50 7.536 3.702 8.379 1.00 0.00 H new