USER MOD reduce.3.24.130724 H: found=0, std=0, add=271, rem=0, adj=11 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 178:sc= -1.5 USER MOD Set 1.2: A 35 CYS SG : rot 180:sc= -0.398 USER MOD Set 2.1: A 18 CYS SG : rot 170:sc= 0.432 USER MOD Set 2.2: A 21 CYS SG : rot 61:sc= -0.242! USER MOD Set 2.3: A 40 HIS : no HD1:sc= -0.585 X(o=-2.6,f=-2.2) USER MOD Set 2.4: A 43 CYS SG : rot 80:sc= -2.2 USER MOD Single : A 17 MET CE :methyl 160:sc= -0.86 (180deg=-1.18) 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 160:sc= -3.79! (180deg=-6.11!) USER MOD Single : A 49 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 191 N GLU A 16 -7.732 -6.932 1.399 1.00 0.00 N ATOM 192 CA GLU A 16 -6.809 -5.817 1.223 1.00 0.00 C ATOM 193 C GLU A 16 -7.241 -4.616 2.060 1.00 0.00 C ATOM 194 O GLU A 16 -7.332 -3.497 1.556 1.00 0.00 O ATOM 195 CB GLU A 16 -6.729 -5.422 -0.253 1.00 0.00 C ATOM 196 CG GLU A 16 -5.741 -6.255 -1.053 1.00 0.00 C ATOM 197 CD GLU A 16 -5.388 -5.622 -2.386 1.00 0.00 C ATOM 198 OE1 GLU A 16 -6.272 -5.565 -3.266 1.00 0.00 O ATOM 199 OE2 GLU A 16 -4.231 -5.183 -2.546 1.00 0.00 O ATOM 0 HA GLU A 16 -5.823 -6.137 1.560 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -7.718 -5.518 -0.700 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -6.447 -4.371 -0.325 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -4.831 -6.393 -0.469 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -6.163 -7.245 -1.226 1.00 0.00 H new ATOM 206 N MET A 17 -7.506 -4.859 3.339 1.00 0.00 N ATOM 207 CA MET A 17 -7.927 -3.798 4.246 1.00 0.00 C ATOM 208 C MET A 17 -6.812 -3.445 5.226 1.00 0.00 C ATOM 209 O MET A 17 -6.269 -4.317 5.904 1.00 0.00 O ATOM 210 CB MET A 17 -9.180 -4.221 5.014 1.00 0.00 C ATOM 211 CG MET A 17 -10.354 -4.573 4.114 1.00 0.00 C ATOM 212 SD MET A 17 -10.750 -3.260 2.944 1.00 0.00 S ATOM 213 CE MET A 17 -12.421 -2.853 3.443 1.00 0.00 C ATOM 0 H MET A 17 -7.437 -5.781 3.771 1.00 0.00 H new ATOM 0 HA MET A 17 -8.156 -2.915 3.649 1.00 0.00 H new ATOM 0 HB2 MET A 17 -8.940 -5.082 5.638 1.00 0.00 H new ATOM 0 HB3 MET A 17 -9.476 -3.414 5.684 1.00 0.00 H new ATOM 0 HG2 MET A 17 -10.125 -5.486 3.565 1.00 0.00 H new ATOM 0 HG3 MET A 17 -11.229 -4.782 4.730 1.00 0.00 H new ATOM 0 HE1 MET A 17 -12.677 -1.858 3.080 1.00 0.00 H new ATOM 0 HE2 MET A 17 -13.114 -3.582 3.023 1.00 0.00 H new ATOM 0 HE3 MET A 17 -12.491 -2.871 4.531 1.00 0.00 H new ATOM 223 N CYS A 18 -6.475 -2.161 5.294 1.00 0.00 N ATOM 224 CA CYS A 18 -5.424 -1.693 6.189 1.00 0.00 C ATOM 225 C CYS A 18 -5.511 -2.391 7.543 1.00 0.00 C ATOM 226 O CYS A 18 -6.596 -2.763 7.993 1.00 0.00 O ATOM 227 CB CYS A 18 -5.522 -0.178 6.377 1.00 0.00 C ATOM 228 SG CYS A 18 -4.121 0.552 7.285 1.00 0.00 S ATOM 0 H CYS A 18 -6.915 -1.426 4.740 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.462 -1.935 5.736 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -5.592 0.295 5.397 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -6.445 0.052 6.909 1.00 0.00 H new ATOM 0 HG CYS A 18 -4.183 1.848 7.209 1.00 0.00 H new ATOM 233 N ASP A 19 -4.364 -2.565 8.188 1.00 0.00 N ATOM 234 CA ASP A 19 -4.310 -3.216 9.492 1.00 0.00 C ATOM 235 C ASP A 19 -4.555 -2.211 10.612 1.00 0.00 C ATOM 236 O ASP A 19 -4.564 -2.568 11.791 1.00 0.00 O ATOM 237 CB ASP A 19 -2.955 -3.898 9.690 1.00 0.00 C ATOM 238 CG ASP A 19 -2.899 -4.714 10.967 1.00 0.00 C ATOM 239 OD1 ASP A 19 -3.459 -5.829 10.984 1.00 0.00 O ATOM 240 OD2 ASP A 19 -2.295 -4.235 11.950 1.00 0.00 O ATOM 0 H ASP A 19 -3.458 -2.264 7.829 1.00 0.00 H new ATOM 0 HA ASP A 19 -5.096 -3.970 9.526 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -2.750 -4.547 8.838 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -2.170 -3.142 9.711 1.00 0.00 H new ATOM 245 N VAL A 20 -4.755 -0.951 10.237 1.00 0.00 N ATOM 246 CA VAL A 20 -5.001 0.107 11.210 1.00 0.00 C ATOM 247 C VAL A 20 -6.291 0.855 10.894 1.00 0.00 C ATOM 248 O VAL A 20 -6.827 1.574 11.739 1.00 0.00 O ATOM 249 CB VAL A 20 -3.834 1.112 11.254 1.00 0.00 C ATOM 250 CG1 VAL A 20 -4.124 2.223 12.252 1.00 0.00 C ATOM 251 CG2 VAL A 20 -2.533 0.403 11.594 1.00 0.00 C ATOM 0 H VAL A 20 -4.751 -0.638 9.266 1.00 0.00 H new ATOM 0 HA VAL A 20 -5.093 -0.374 12.184 1.00 0.00 H new ATOM 0 HB VAL A 20 -3.727 1.562 10.267 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -3.289 2.923 12.270 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -5.032 2.749 11.958 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -4.259 1.794 13.245 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -1.720 1.128 11.621 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -2.624 -0.076 12.569 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -2.321 -0.352 10.837 1.00 0.00 H new ATOM 261 N CYS A 21 -6.786 0.680 9.674 1.00 0.00 N ATOM 262 CA CYS A 21 -8.014 1.339 9.245 1.00 0.00 C ATOM 263 C CYS A 21 -9.043 0.315 8.772 1.00 0.00 C ATOM 264 O CYS A 21 -10.248 0.539 8.878 1.00 0.00 O ATOM 265 CB CYS A 21 -7.718 2.337 8.124 1.00 0.00 C ATOM 266 SG CYS A 21 -6.450 3.574 8.546 1.00 0.00 S ATOM 0 H CYS A 21 -6.356 0.087 8.964 1.00 0.00 H new ATOM 0 HA CYS A 21 -8.427 1.876 10.099 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -7.395 1.788 7.239 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -8.640 2.854 7.859 1.00 0.00 H new ATOM 0 HG CYS A 21 -5.326 2.973 8.801 1.00 0.00 H new ATOM 271 N GLU A 22 -8.556 -0.806 8.251 1.00 0.00 N ATOM 272 CA GLU A 22 -9.433 -1.863 7.760 1.00 0.00 C ATOM 273 C GLU A 22 -10.271 -1.373 6.584 1.00 0.00 C ATOM 274 O GLU A 22 -11.466 -1.658 6.495 1.00 0.00 O ATOM 275 CB GLU A 22 -10.351 -2.356 8.883 1.00 0.00 C ATOM 276 CG GLU A 22 -9.600 -2.839 10.112 1.00 0.00 C ATOM 277 CD GLU A 22 -10.522 -3.427 11.164 1.00 0.00 C ATOM 278 OE1 GLU A 22 -11.075 -4.521 10.923 1.00 0.00 O ATOM 279 OE2 GLU A 22 -10.690 -2.794 12.227 1.00 0.00 O ATOM 0 H GLU A 22 -7.560 -1.006 8.158 1.00 0.00 H new ATOM 0 HA GLU A 22 -8.809 -2.689 7.420 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -11.024 -1.549 9.172 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -10.972 -3.168 8.504 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -8.868 -3.590 9.814 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -9.045 -2.007 10.545 1.00 0.00 H new ATOM 286 N VAL A 23 -9.636 -0.633 5.680 1.00 0.00 N ATOM 287 CA VAL A 23 -10.322 -0.103 4.507 1.00 0.00 C ATOM 288 C VAL A 23 -9.383 -0.032 3.307 1.00 0.00 C ATOM 289 O VAL A 23 -8.202 0.284 3.448 1.00 0.00 O ATOM 290 CB VAL A 23 -10.896 1.300 4.779 1.00 0.00 C ATOM 291 CG1 VAL A 23 -12.015 1.229 5.807 1.00 0.00 C ATOM 292 CG2 VAL A 23 -9.796 2.245 5.241 1.00 0.00 C ATOM 0 H VAL A 23 -8.648 -0.387 5.738 1.00 0.00 H new ATOM 0 HA VAL A 23 -11.142 -0.786 4.284 1.00 0.00 H new ATOM 0 HB VAL A 23 -11.312 1.690 3.850 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -12.408 2.230 5.986 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -12.813 0.587 5.433 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -11.627 0.819 6.739 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -10.219 3.232 5.429 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -9.348 1.862 6.158 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -9.031 2.319 4.468 1.00 0.00 H new ATOM 302 N TRP A 24 -9.916 -0.329 2.129 1.00 0.00 N ATOM 303 CA TRP A 24 -9.126 -0.299 0.903 1.00 0.00 C ATOM 304 C TRP A 24 -9.602 0.813 -0.025 1.00 0.00 C ATOM 305 O TRP A 24 -10.575 1.510 0.271 1.00 0.00 O ATOM 306 CB TRP A 24 -9.208 -1.647 0.186 1.00 0.00 C ATOM 307 CG TRP A 24 -10.376 -1.755 -0.747 1.00 0.00 C ATOM 308 CD1 TRP A 24 -11.669 -2.039 -0.411 1.00 0.00 C ATOM 309 CD2 TRP A 24 -10.357 -1.581 -2.168 1.00 0.00 C ATOM 310 NE1 TRP A 24 -12.455 -2.053 -1.538 1.00 0.00 N ATOM 311 CE2 TRP A 24 -11.675 -1.774 -2.629 1.00 0.00 C ATOM 312 CE3 TRP A 24 -9.356 -1.280 -3.096 1.00 0.00 C ATOM 313 CZ2 TRP A 24 -12.013 -1.675 -3.976 1.00 0.00 C ATOM 314 CZ3 TRP A 24 -9.695 -1.183 -4.432 1.00 0.00 C ATOM 315 CH2 TRP A 24 -11.013 -1.380 -4.862 1.00 0.00 C ATOM 0 H TRP A 24 -10.892 -0.594 1.996 1.00 0.00 H new ATOM 0 HA TRP A 24 -8.089 -0.102 1.174 1.00 0.00 H new ATOM 0 HB2 TRP A 24 -8.288 -1.808 -0.376 1.00 0.00 H new ATOM 0 HB3 TRP A 24 -9.271 -2.442 0.929 1.00 0.00 H new ATOM 0 HD1 TRP A 24 -12.022 -2.225 0.593 1.00 0.00 H new ATOM 0 HE1 TRP A 24 -13.457 -2.241 -1.559 1.00 0.00 H new ATOM 0 HE3 TRP A 24 -8.336 -1.126 -2.775 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 -13.029 -1.826 -4.310 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 -8.930 -0.951 -5.158 1.00 0.00 H new ATOM 0 HH2 TRP A 24 -11.245 -1.297 -5.914 1.00 0.00 H new ATOM 326 N THR A 25 -8.912 0.977 -1.150 1.00 0.00 N ATOM 327 CA THR A 25 -9.264 2.006 -2.120 1.00 0.00 C ATOM 328 C THR A 25 -8.914 1.568 -3.537 1.00 0.00 C ATOM 329 O THR A 25 -7.968 0.810 -3.747 1.00 0.00 O ATOM 330 CB THR A 25 -8.548 3.334 -1.814 1.00 0.00 C ATOM 331 OG1 THR A 25 -7.154 3.100 -1.588 1.00 0.00 O ATOM 332 CG2 THR A 25 -9.157 4.010 -0.595 1.00 0.00 C ATOM 0 H THR A 25 -8.106 0.410 -1.411 1.00 0.00 H new ATOM 0 HA THR A 25 -10.341 2.157 -2.045 1.00 0.00 H new ATOM 0 HB THR A 25 -8.671 3.992 -2.674 1.00 0.00 H new ATOM 0 HG1 THR A 25 -6.706 3.950 -1.396 1.00 0.00 H new ATOM 0 HG21 THR A 25 -8.634 4.946 -0.399 1.00 0.00 H new ATOM 0 HG22 THR A 25 -10.211 4.215 -0.781 1.00 0.00 H new ATOM 0 HG23 THR A 25 -9.063 3.354 0.270 1.00 0.00 H new ATOM 340 N ALA A 26 -9.684 2.050 -4.508 1.00 0.00 N ATOM 341 CA ALA A 26 -9.454 1.710 -5.906 1.00 0.00 C ATOM 342 C ALA A 26 -7.992 1.915 -6.286 1.00 0.00 C ATOM 343 O ALA A 26 -7.413 1.110 -7.016 1.00 0.00 O ATOM 344 CB ALA A 26 -10.358 2.539 -6.806 1.00 0.00 C ATOM 0 H ALA A 26 -10.473 2.677 -4.351 1.00 0.00 H new ATOM 0 HA ALA A 26 -9.693 0.655 -6.043 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -10.176 2.275 -7.848 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -11.400 2.339 -6.558 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -10.147 3.598 -6.658 1.00 0.00 H new ATOM 350 N GLU A 27 -7.401 2.997 -5.788 1.00 0.00 N ATOM 351 CA GLU A 27 -6.006 3.306 -6.079 1.00 0.00 C ATOM 352 C GLU A 27 -5.073 2.325 -5.377 1.00 0.00 C ATOM 353 O GLU A 27 -5.517 1.470 -4.610 1.00 0.00 O ATOM 354 CB GLU A 27 -5.678 4.738 -5.647 1.00 0.00 C ATOM 355 CG GLU A 27 -5.753 4.952 -4.145 1.00 0.00 C ATOM 356 CD GLU A 27 -5.878 6.416 -3.770 1.00 0.00 C ATOM 357 OE1 GLU A 27 -6.868 7.054 -4.187 1.00 0.00 O ATOM 358 OE2 GLU A 27 -4.986 6.924 -3.058 1.00 0.00 O ATOM 0 H GLU A 27 -7.866 3.673 -5.182 1.00 0.00 H new ATOM 0 HA GLU A 27 -5.857 3.215 -7.155 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -4.676 4.992 -5.992 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -6.368 5.424 -6.138 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -6.607 4.404 -3.746 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -4.861 4.536 -3.677 1.00 0.00 H new ATOM 365 N SER A 28 -3.777 2.455 -5.644 1.00 0.00 N ATOM 366 CA SER A 28 -2.781 1.577 -5.041 1.00 0.00 C ATOM 367 C SER A 28 -2.705 1.796 -3.534 1.00 0.00 C ATOM 368 O SER A 28 -2.658 2.933 -3.061 1.00 0.00 O ATOM 369 CB SER A 28 -1.409 1.819 -5.674 1.00 0.00 C ATOM 370 OG SER A 28 -1.248 1.049 -6.853 1.00 0.00 O ATOM 0 H SER A 28 -3.393 3.159 -6.274 1.00 0.00 H new ATOM 0 HA SER A 28 -3.082 0.546 -5.225 1.00 0.00 H new ATOM 0 HB2 SER A 28 -1.295 2.877 -5.909 1.00 0.00 H new ATOM 0 HB3 SER A 28 -0.626 1.565 -4.960 1.00 0.00 H new ATOM 0 HG SER A 28 -0.364 1.223 -7.239 1.00 0.00 H new ATOM 376 N LEU A 29 -2.691 0.701 -2.783 1.00 0.00 N ATOM 377 CA LEU A 29 -2.621 0.771 -1.328 1.00 0.00 C ATOM 378 C LEU A 29 -1.193 0.545 -0.840 1.00 0.00 C ATOM 379 O LEU A 29 -0.520 -0.393 -1.270 1.00 0.00 O ATOM 380 CB LEU A 29 -3.556 -0.265 -0.701 1.00 0.00 C ATOM 381 CG LEU A 29 -4.202 0.131 0.627 1.00 0.00 C ATOM 382 CD1 LEU A 29 -5.393 -0.766 0.929 1.00 0.00 C ATOM 383 CD2 LEU A 29 -3.184 0.068 1.756 1.00 0.00 C ATOM 0 H LEU A 29 -2.727 -0.247 -3.158 1.00 0.00 H new ATOM 0 HA LEU A 29 -2.937 1.768 -1.022 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -4.348 -0.489 -1.415 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -2.994 -1.187 -0.548 1.00 0.00 H new ATOM 0 HG LEU A 29 -4.558 1.158 0.544 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -5.840 -0.470 1.878 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -6.132 -0.670 0.134 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -5.061 -1.802 0.992 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -3.662 0.353 2.693 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -2.797 -0.947 1.840 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -2.363 0.753 1.544 1.00 0.00 H new ATOM 395 N PHE A 30 -0.737 1.408 0.061 1.00 0.00 N ATOM 396 CA PHE A 30 0.611 1.302 0.608 1.00 0.00 C ATOM 397 C PHE A 30 0.652 0.304 1.761 1.00 0.00 C ATOM 398 O PHE A 30 -0.336 0.085 2.462 1.00 0.00 O ATOM 399 CB PHE A 30 1.099 2.671 1.085 1.00 0.00 C ATOM 400 CG PHE A 30 0.693 3.801 0.183 1.00 0.00 C ATOM 401 CD1 PHE A 30 0.955 3.748 -1.176 1.00 0.00 C ATOM 402 CD2 PHE A 30 0.047 4.916 0.695 1.00 0.00 C ATOM 403 CE1 PHE A 30 0.581 4.787 -2.009 1.00 0.00 C ATOM 404 CE2 PHE A 30 -0.328 5.956 -0.133 1.00 0.00 C ATOM 405 CZ PHE A 30 -0.060 5.892 -1.487 1.00 0.00 C ATOM 0 H PHE A 30 -1.281 2.189 0.428 1.00 0.00 H new ATOM 0 HA PHE A 30 1.271 0.944 -0.182 1.00 0.00 H new ATOM 0 HB2 PHE A 30 0.710 2.858 2.086 1.00 0.00 H new ATOM 0 HB3 PHE A 30 2.186 2.653 1.164 1.00 0.00 H new ATOM 0 HD1 PHE A 30 1.457 2.886 -1.590 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -0.165 4.972 1.752 1.00 0.00 H new ATOM 0 HE1 PHE A 30 0.790 4.733 -3.067 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -0.831 6.819 0.278 1.00 0.00 H new ATOM 0 HZ PHE A 30 -0.352 6.705 -2.135 1.00 0.00 H new ATOM 415 N PRO A 31 1.823 -0.317 1.964 1.00 0.00 N ATOM 416 CA PRO A 31 3.007 -0.065 1.135 1.00 0.00 C ATOM 417 C PRO A 31 2.850 -0.611 -0.281 1.00 0.00 C ATOM 418 O PRO A 31 3.078 0.100 -1.259 1.00 0.00 O ATOM 419 CB PRO A 31 4.122 -0.809 1.875 1.00 0.00 C ATOM 420 CG PRO A 31 3.422 -1.881 2.635 1.00 0.00 C ATOM 421 CD PRO A 31 2.083 -1.313 3.016 1.00 0.00 C ATOM 0 HA PRO A 31 3.198 1.001 1.009 1.00 0.00 H new ATOM 0 HB2 PRO A 31 4.849 -1.227 1.179 1.00 0.00 H new ATOM 0 HB3 PRO A 31 4.668 -0.142 2.543 1.00 0.00 H new ATOM 0 HG2 PRO A 31 3.306 -2.778 2.027 1.00 0.00 H new ATOM 0 HG3 PRO A 31 3.991 -2.167 3.520 1.00 0.00 H new ATOM 0 HD2 PRO A 31 1.312 -2.083 3.040 1.00 0.00 H new ATOM 0 HD3 PRO A 31 2.107 -0.856 4.005 1.00 0.00 H new ATOM 429 N CYS A 32 2.460 -1.876 -0.382 1.00 0.00 N ATOM 430 CA CYS A 32 2.272 -2.518 -1.677 1.00 0.00 C ATOM 431 C CYS A 32 0.962 -3.300 -1.713 1.00 0.00 C ATOM 432 O CYS A 32 0.202 -3.302 -0.745 1.00 0.00 O ATOM 433 CB CYS A 32 3.445 -3.452 -1.981 1.00 0.00 C ATOM 434 SG CYS A 32 3.525 -4.920 -0.904 1.00 0.00 S ATOM 0 H CYS A 32 2.268 -2.478 0.419 1.00 0.00 H new ATOM 0 HA CYS A 32 2.229 -1.739 -2.438 1.00 0.00 H new ATOM 0 HB2 CYS A 32 3.376 -3.779 -3.018 1.00 0.00 H new ATOM 0 HB3 CYS A 32 4.376 -2.893 -1.885 1.00 0.00 H new ATOM 0 HG CYS A 32 4.516 -5.676 -1.273 1.00 0.00 H new ATOM 439 N ARG A 33 0.706 -3.962 -2.836 1.00 0.00 N ATOM 440 CA ARG A 33 -0.512 -4.746 -2.999 1.00 0.00 C ATOM 441 C ARG A 33 -0.191 -6.235 -3.097 1.00 0.00 C ATOM 442 O ARG A 33 -1.018 -7.083 -2.760 1.00 0.00 O ATOM 443 CB ARG A 33 -1.273 -4.295 -4.247 1.00 0.00 C ATOM 444 CG ARG A 33 -0.471 -4.432 -5.532 1.00 0.00 C ATOM 445 CD ARG A 33 -1.379 -4.617 -6.737 1.00 0.00 C ATOM 446 NE ARG A 33 -0.642 -4.532 -7.995 1.00 0.00 N ATOM 447 CZ ARG A 33 -1.096 -5.014 -9.147 1.00 0.00 C ATOM 448 NH1 ARG A 33 -2.279 -5.611 -9.199 1.00 0.00 N ATOM 449 NH2 ARG A 33 -0.367 -4.898 -10.249 1.00 0.00 N ATOM 0 H ARG A 33 1.325 -3.971 -3.646 1.00 0.00 H new ATOM 0 HA ARG A 33 -1.138 -4.583 -2.122 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -2.188 -4.880 -4.336 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -1.571 -3.254 -4.124 1.00 0.00 H new ATOM 0 HG2 ARG A 33 0.147 -3.545 -5.673 1.00 0.00 H new ATOM 0 HG3 ARG A 33 0.206 -5.282 -5.451 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -1.875 -5.585 -6.672 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -2.160 -3.857 -6.722 1.00 0.00 H new ATOM 0 HE ARG A 33 0.271 -4.078 -7.989 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -2.842 -5.701 -8.354 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -2.625 -5.980 -10.084 1.00 0.00 H new ATOM 0 HH21 ARG A 33 0.543 -4.439 -10.213 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -0.716 -5.268 -11.133 1.00 0.00 H new ATOM 463 N VAL A 34 1.015 -6.546 -3.561 1.00 0.00 N ATOM 464 CA VAL A 34 1.446 -7.931 -3.704 1.00 0.00 C ATOM 465 C VAL A 34 1.476 -8.639 -2.353 1.00 0.00 C ATOM 466 O VAL A 34 1.185 -9.831 -2.258 1.00 0.00 O ATOM 467 CB VAL A 34 2.841 -8.022 -4.349 1.00 0.00 C ATOM 468 CG1 VAL A 34 2.786 -7.582 -5.804 1.00 0.00 C ATOM 469 CG2 VAL A 34 3.845 -7.186 -3.568 1.00 0.00 C ATOM 0 H VAL A 34 1.711 -5.857 -3.844 1.00 0.00 H new ATOM 0 HA VAL A 34 0.721 -8.422 -4.353 1.00 0.00 H new ATOM 0 HB VAL A 34 3.168 -9.061 -4.321 1.00 0.00 H new ATOM 0 HG11 VAL A 34 3.781 -7.653 -6.243 1.00 0.00 H new ATOM 0 HG12 VAL A 34 2.100 -8.227 -6.353 1.00 0.00 H new ATOM 0 HG13 VAL A 34 2.438 -6.551 -5.859 1.00 0.00 H new ATOM 0 HG21 VAL A 34 4.826 -7.262 -4.038 1.00 0.00 H new ATOM 0 HG22 VAL A 34 3.525 -6.144 -3.563 1.00 0.00 H new ATOM 0 HG23 VAL A 34 3.905 -7.552 -2.543 1.00 0.00 H new ATOM 479 N CYS A 35 1.830 -7.896 -1.310 1.00 0.00 N ATOM 480 CA CYS A 35 1.899 -8.451 0.036 1.00 0.00 C ATOM 481 C CYS A 35 0.542 -8.364 0.730 1.00 0.00 C ATOM 482 O CYS A 35 0.110 -7.287 1.143 1.00 0.00 O ATOM 483 CB CYS A 35 2.954 -7.712 0.861 1.00 0.00 C ATOM 484 SG CYS A 35 4.659 -7.934 0.259 1.00 0.00 S ATOM 0 H CYS A 35 2.074 -6.907 -1.371 1.00 0.00 H new ATOM 0 HA CYS A 35 2.180 -9.501 -0.044 1.00 0.00 H new ATOM 0 HB2 CYS A 35 2.717 -6.648 0.865 1.00 0.00 H new ATOM 0 HB3 CYS A 35 2.897 -8.055 1.894 1.00 0.00 H new ATOM 0 HG CYS A 35 5.478 -7.270 1.019 1.00 0.00 H new ATOM 489 N THR A 36 -0.127 -9.506 0.854 1.00 0.00 N ATOM 490 CA THR A 36 -1.434 -9.561 1.497 1.00 0.00 C ATOM 491 C THR A 36 -1.548 -8.515 2.601 1.00 0.00 C ATOM 492 O THR A 36 -2.557 -7.818 2.705 1.00 0.00 O ATOM 493 CB THR A 36 -1.708 -10.954 2.095 1.00 0.00 C ATOM 494 OG1 THR A 36 -1.540 -11.960 1.090 1.00 0.00 O ATOM 495 CG2 THR A 36 -3.117 -11.030 2.664 1.00 0.00 C ATOM 0 H THR A 36 0.215 -10.406 0.517 1.00 0.00 H new ATOM 0 HA THR A 36 -2.175 -9.353 0.725 1.00 0.00 H new ATOM 0 HB THR A 36 -0.996 -11.125 2.903 1.00 0.00 H new ATOM 0 HG1 THR A 36 -1.714 -12.843 1.478 1.00 0.00 H new ATOM 0 HG21 THR A 36 -3.288 -12.023 3.081 1.00 0.00 H new ATOM 0 HG22 THR A 36 -3.233 -10.282 3.448 1.00 0.00 H new ATOM 0 HG23 THR A 36 -3.840 -10.840 1.871 1.00 0.00 H new ATOM 503 N ARG A 37 -0.508 -8.412 3.421 1.00 0.00 N ATOM 504 CA ARG A 37 -0.492 -7.451 4.518 1.00 0.00 C ATOM 505 C ARG A 37 -0.446 -6.020 3.987 1.00 0.00 C ATOM 506 O ARG A 37 0.609 -5.531 3.584 1.00 0.00 O ATOM 507 CB ARG A 37 0.708 -7.706 5.430 1.00 0.00 C ATOM 508 CG ARG A 37 0.543 -7.133 6.828 1.00 0.00 C ATOM 509 CD ARG A 37 1.599 -7.673 7.781 1.00 0.00 C ATOM 510 NE ARG A 37 1.405 -7.189 9.145 1.00 0.00 N ATOM 511 CZ ARG A 37 1.833 -7.838 10.222 1.00 0.00 C ATOM 512 NH1 ARG A 37 2.474 -8.991 10.095 1.00 0.00 N ATOM 513 NH2 ARG A 37 1.617 -7.333 11.431 1.00 0.00 N ATOM 0 H ARG A 37 0.335 -8.982 3.347 1.00 0.00 H new ATOM 0 HA ARG A 37 -1.410 -7.578 5.092 1.00 0.00 H new ATOM 0 HB2 ARG A 37 0.875 -8.781 5.504 1.00 0.00 H new ATOM 0 HB3 ARG A 37 1.599 -7.276 4.973 1.00 0.00 H new ATOM 0 HG2 ARG A 37 0.611 -6.046 6.787 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -0.449 -7.377 7.207 1.00 0.00 H new ATOM 0 HD2 ARG A 37 1.569 -8.763 7.775 1.00 0.00 H new ATOM 0 HD3 ARG A 37 2.588 -7.380 7.430 1.00 0.00 H new ATOM 0 HE ARG A 37 0.914 -6.305 9.278 1.00 0.00 H new ATOM 0 HH11 ARG A 37 2.640 -9.383 9.168 1.00 0.00 H new ATOM 0 HH12 ARG A 37 2.801 -9.487 10.924 1.00 0.00 H new ATOM 0 HH21 ARG A 37 1.122 -6.447 11.533 1.00 0.00 H new ATOM 0 HH22 ARG A 37 1.946 -7.831 12.258 1.00 0.00 H new ATOM 527 N VAL A 38 -1.598 -5.357 3.989 1.00 0.00 N ATOM 528 CA VAL A 38 -1.689 -3.984 3.509 1.00 0.00 C ATOM 529 C VAL A 38 -1.843 -3.005 4.668 1.00 0.00 C ATOM 530 O VAL A 38 -2.703 -3.179 5.531 1.00 0.00 O ATOM 531 CB VAL A 38 -2.874 -3.805 2.540 1.00 0.00 C ATOM 532 CG1 VAL A 38 -2.661 -4.629 1.280 1.00 0.00 C ATOM 533 CG2 VAL A 38 -4.180 -4.184 3.221 1.00 0.00 C ATOM 0 H VAL A 38 -2.481 -5.749 4.318 1.00 0.00 H new ATOM 0 HA VAL A 38 -0.760 -3.772 2.979 1.00 0.00 H new ATOM 0 HB VAL A 38 -2.932 -2.755 2.253 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -3.507 -4.490 0.607 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -1.746 -4.305 0.784 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -2.577 -5.683 1.545 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -5.006 -4.052 2.523 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -4.136 -5.226 3.538 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -4.335 -3.546 4.091 1.00 0.00 H new ATOM 543 N PHE A 39 -1.003 -1.975 4.680 1.00 0.00 N ATOM 544 CA PHE A 39 -1.045 -0.967 5.734 1.00 0.00 C ATOM 545 C PHE A 39 -0.555 0.381 5.216 1.00 0.00 C ATOM 546 O PHE A 39 0.558 0.496 4.701 1.00 0.00 O ATOM 547 CB PHE A 39 -0.192 -1.409 6.925 1.00 0.00 C ATOM 548 CG PHE A 39 1.045 -2.163 6.530 1.00 0.00 C ATOM 549 CD1 PHE A 39 0.981 -3.514 6.224 1.00 0.00 C ATOM 550 CD2 PHE A 39 2.272 -1.524 6.465 1.00 0.00 C ATOM 551 CE1 PHE A 39 2.117 -4.211 5.859 1.00 0.00 C ATOM 552 CE2 PHE A 39 3.411 -2.216 6.101 1.00 0.00 C ATOM 553 CZ PHE A 39 3.334 -3.561 5.799 1.00 0.00 C ATOM 0 H PHE A 39 -0.286 -1.816 3.973 1.00 0.00 H new ATOM 0 HA PHE A 39 -2.080 -0.858 6.058 1.00 0.00 H new ATOM 0 HB2 PHE A 39 0.097 -0.530 7.501 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -0.796 -2.036 7.581 1.00 0.00 H new ATOM 0 HD1 PHE A 39 0.032 -4.028 6.272 1.00 0.00 H new ATOM 0 HD2 PHE A 39 2.339 -0.472 6.702 1.00 0.00 H new ATOM 0 HE1 PHE A 39 2.053 -5.263 5.621 1.00 0.00 H new ATOM 0 HE2 PHE A 39 4.361 -1.705 6.053 1.00 0.00 H new ATOM 0 HZ PHE A 39 4.224 -4.104 5.516 1.00 0.00 H new ATOM 563 N HIS A 40 -1.395 1.403 5.355 1.00 0.00 N ATOM 564 CA HIS A 40 -1.048 2.745 4.902 1.00 0.00 C ATOM 565 C HIS A 40 0.325 3.158 5.424 1.00 0.00 C ATOM 566 O HIS A 40 0.770 2.684 6.469 1.00 0.00 O ATOM 567 CB HIS A 40 -2.105 3.750 5.361 1.00 0.00 C ATOM 568 CG HIS A 40 -3.481 3.447 4.854 1.00 0.00 C ATOM 569 ND1 HIS A 40 -4.629 3.837 5.512 1.00 0.00 N ATOM 570 CD2 HIS A 40 -3.890 2.790 3.744 1.00 0.00 C ATOM 571 CE1 HIS A 40 -5.684 3.430 4.829 1.00 0.00 C ATOM 572 NE2 HIS A 40 -5.263 2.792 3.751 1.00 0.00 N ATOM 0 H HIS A 40 -2.320 1.327 5.778 1.00 0.00 H new ATOM 0 HA HIS A 40 -1.014 2.736 3.813 1.00 0.00 H new ATOM 0 HB2 HIS A 40 -2.125 3.771 6.451 1.00 0.00 H new ATOM 0 HB3 HIS A 40 -1.815 4.747 5.028 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -3.254 2.346 2.992 1.00 0.00 H new ATOM 0 HE1 HIS A 40 -6.716 3.591 5.105 1.00 0.00 H new ATOM 0 HE2 HIS A 40 -5.861 2.370 3.040 1.00 0.00 H new ATOM 580 N ASP A 41 0.990 4.042 4.690 1.00 0.00 N ATOM 581 CA ASP A 41 2.312 4.518 5.079 1.00 0.00 C ATOM 582 C ASP A 41 2.223 5.441 6.290 1.00 0.00 C ATOM 583 O ASP A 41 3.081 5.412 7.170 1.00 0.00 O ATOM 584 CB ASP A 41 2.978 5.250 3.913 1.00 0.00 C ATOM 585 CG ASP A 41 3.801 4.322 3.039 1.00 0.00 C ATOM 586 OD1 ASP A 41 3.521 3.106 3.041 1.00 0.00 O ATOM 587 OD2 ASP A 41 4.724 4.813 2.357 1.00 0.00 O ATOM 0 H ASP A 41 0.636 4.444 3.822 1.00 0.00 H new ATOM 0 HA ASP A 41 2.917 3.652 5.348 1.00 0.00 H new ATOM 0 HB2 ASP A 41 2.212 5.732 3.305 1.00 0.00 H new ATOM 0 HB3 ASP A 41 3.619 6.040 4.303 1.00 0.00 H new ATOM 592 N GLY A 42 1.177 6.262 6.326 1.00 0.00 N ATOM 593 CA GLY A 42 0.994 7.183 7.433 1.00 0.00 C ATOM 594 C GLY A 42 0.654 6.473 8.729 1.00 0.00 C ATOM 595 O GLY A 42 1.276 6.719 9.762 1.00 0.00 O ATOM 0 H GLY A 42 0.453 6.306 5.608 1.00 0.00 H new ATOM 0 HA2 GLY A 42 1.904 7.767 7.570 1.00 0.00 H new ATOM 0 HA3 GLY A 42 0.198 7.887 7.188 1.00 0.00 H new ATOM 599 N CYS A 43 -0.337 5.589 8.674 1.00 0.00 N ATOM 600 CA CYS A 43 -0.761 4.843 9.852 1.00 0.00 C ATOM 601 C CYS A 43 0.442 4.406 10.682 1.00 0.00 C ATOM 602 O CYS A 43 0.425 4.488 11.911 1.00 0.00 O ATOM 603 CB CYS A 43 -1.581 3.619 9.438 1.00 0.00 C ATOM 604 SG CYS A 43 -3.372 3.930 9.311 1.00 0.00 S ATOM 0 H CYS A 43 -0.861 5.372 7.826 1.00 0.00 H new ATOM 0 HA CYS A 43 -1.382 5.499 10.462 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -1.217 3.260 8.476 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -1.412 2.821 10.161 1.00 0.00 H new ATOM 0 HG CYS A 43 -3.632 4.511 8.178 1.00 0.00 H new ATOM 609 N LEU A 44 1.484 3.940 10.003 1.00 0.00 N ATOM 610 CA LEU A 44 2.698 3.490 10.676 1.00 0.00 C ATOM 611 C LEU A 44 3.327 4.623 11.479 1.00 0.00 C ATOM 612 O LEU A 44 3.403 4.560 12.706 1.00 0.00 O ATOM 613 CB LEU A 44 3.702 2.954 9.655 1.00 0.00 C ATOM 614 CG LEU A 44 3.171 1.905 8.677 1.00 0.00 C ATOM 615 CD1 LEU A 44 4.147 1.704 7.527 1.00 0.00 C ATOM 616 CD2 LEU A 44 2.912 0.589 9.395 1.00 0.00 C ATOM 0 H LEU A 44 1.513 3.864 8.986 1.00 0.00 H new ATOM 0 HA LEU A 44 2.427 2.689 11.364 1.00 0.00 H new ATOM 0 HB2 LEU A 44 4.089 3.795 9.080 1.00 0.00 H new ATOM 0 HB3 LEU A 44 4.545 2.524 10.196 1.00 0.00 H new ATOM 0 HG LEU A 44 2.227 2.264 8.267 1.00 0.00 H new ATOM 0 HD11 LEU A 44 3.752 0.954 6.842 1.00 0.00 H new ATOM 0 HD12 LEU A 44 4.282 2.646 6.996 1.00 0.00 H new ATOM 0 HD13 LEU A 44 5.107 1.368 7.919 1.00 0.00 H new ATOM 0 HD21 LEU A 44 2.535 -0.146 8.684 1.00 0.00 H new ATOM 0 HD22 LEU A 44 3.841 0.225 9.834 1.00 0.00 H new ATOM 0 HD23 LEU A 44 2.175 0.743 10.183 1.00 0.00 H new ATOM 628 N ARG A 45 3.775 5.659 10.779 1.00 0.00 N ATOM 629 CA ARG A 45 4.397 6.808 11.427 1.00 0.00 C ATOM 630 C ARG A 45 3.493 7.372 12.518 1.00 0.00 C ATOM 631 O ARG A 45 3.968 7.833 13.557 1.00 0.00 O ATOM 632 CB ARG A 45 4.710 7.894 10.396 1.00 0.00 C ATOM 633 CG ARG A 45 3.490 8.688 9.958 1.00 0.00 C ATOM 634 CD ARG A 45 3.887 9.987 9.273 1.00 0.00 C ATOM 635 NE ARG A 45 2.727 10.817 8.961 1.00 0.00 N ATOM 636 CZ ARG A 45 2.172 11.660 9.825 1.00 0.00 C ATOM 637 NH1 ARG A 45 2.669 11.784 11.048 1.00 0.00 N ATOM 638 NH2 ARG A 45 1.118 12.381 9.466 1.00 0.00 N ATOM 0 H ARG A 45 3.719 5.727 9.763 1.00 0.00 H new ATOM 0 HA ARG A 45 5.327 6.475 11.887 1.00 0.00 H new ATOM 0 HB2 ARG A 45 5.448 8.579 10.815 1.00 0.00 H new ATOM 0 HB3 ARG A 45 5.165 7.431 9.520 1.00 0.00 H new ATOM 0 HG2 ARG A 45 2.888 8.086 9.278 1.00 0.00 H new ATOM 0 HG3 ARG A 45 2.867 8.908 10.825 1.00 0.00 H new ATOM 0 HD2 ARG A 45 4.568 10.543 9.917 1.00 0.00 H new ATOM 0 HD3 ARG A 45 4.429 9.762 8.355 1.00 0.00 H new ATOM 0 HE ARG A 45 2.320 10.746 8.028 1.00 0.00 H new ATOM 0 HH11 ARG A 45 3.479 11.231 11.328 1.00 0.00 H new ATOM 0 HH12 ARG A 45 2.241 12.432 11.709 1.00 0.00 H new ATOM 0 HH21 ARG A 45 0.733 12.288 8.526 1.00 0.00 H new ATOM 0 HH22 ARG A 45 0.693 13.028 10.130 1.00 0.00 H new ATOM 652 N ARG A 46 2.187 7.335 12.275 1.00 0.00 N ATOM 653 CA ARG A 46 1.215 7.844 13.236 1.00 0.00 C ATOM 654 C ARG A 46 1.414 7.197 14.603 1.00 0.00 C ATOM 655 O ARG A 46 1.473 7.885 15.623 1.00 0.00 O ATOM 656 CB ARG A 46 -0.208 7.587 12.739 1.00 0.00 C ATOM 657 CG ARG A 46 -1.280 8.239 13.598 1.00 0.00 C ATOM 658 CD ARG A 46 -1.742 7.313 14.712 1.00 0.00 C ATOM 659 NE ARG A 46 -2.680 7.971 15.617 1.00 0.00 N ATOM 660 CZ ARG A 46 -3.956 8.190 15.321 1.00 0.00 C ATOM 661 NH1 ARG A 46 -4.445 7.806 14.151 1.00 0.00 N ATOM 662 NH2 ARG A 46 -4.747 8.795 16.198 1.00 0.00 N ATOM 0 H ARG A 46 1.777 6.958 11.421 1.00 0.00 H new ATOM 0 HA ARG A 46 1.368 8.919 13.336 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -0.299 7.956 11.717 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -0.384 6.512 12.707 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -0.891 9.162 14.029 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -2.131 8.512 12.974 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -2.215 6.432 14.278 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -0.877 6.965 15.277 1.00 0.00 H new ATOM 0 HE ARG A 46 -2.336 8.279 16.527 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -3.841 7.340 13.474 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -5.426 7.976 13.927 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -4.375 9.092 17.100 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -5.727 8.963 15.970 1.00 0.00 H new ATOM 676 N MET A 47 1.516 5.873 14.617 1.00 0.00 N ATOM 677 CA MET A 47 1.707 5.134 15.859 1.00 0.00 C ATOM 678 C MET A 47 3.183 5.086 16.241 1.00 0.00 C ATOM 679 O MET A 47 3.562 5.479 17.344 1.00 0.00 O ATOM 680 CB MET A 47 1.158 3.713 15.722 1.00 0.00 C ATOM 681 CG MET A 47 -0.332 3.662 15.425 1.00 0.00 C ATOM 682 SD MET A 47 -0.889 2.018 14.941 1.00 0.00 S ATOM 683 CE MET A 47 -0.278 1.936 13.259 1.00 0.00 C ATOM 0 H MET A 47 1.470 5.289 13.782 1.00 0.00 H new ATOM 0 HA MET A 47 1.162 5.652 16.648 1.00 0.00 H new ATOM 0 HB2 MET A 47 1.696 3.200 14.925 1.00 0.00 H new ATOM 0 HB3 MET A 47 1.355 3.166 16.644 1.00 0.00 H new ATOM 0 HG2 MET A 47 -0.885 3.983 16.307 1.00 0.00 H new ATOM 0 HG3 MET A 47 -0.564 4.369 14.628 1.00 0.00 H new ATOM 0 HE1 MET A 47 -0.219 0.894 12.944 1.00 0.00 H new ATOM 0 HE2 MET A 47 -0.956 2.477 12.599 1.00 0.00 H new ATOM 0 HE3 MET A 47 0.713 2.387 13.210 1.00 0.00 H new ATOM 693 N GLY A 48 4.013 4.603 15.321 1.00 0.00 N ATOM 694 CA GLY A 48 5.438 4.513 15.581 1.00 0.00 C ATOM 695 C GLY A 48 6.003 3.146 15.251 1.00 0.00 C ATOM 696 O GLY A 48 6.570 2.476 16.113 1.00 0.00 O ATOM 0 H GLY A 48 3.724 4.273 14.400 1.00 0.00 H new ATOM 0 HA2 GLY A 48 5.960 5.269 14.994 1.00 0.00 H new ATOM 0 HA3 GLY A 48 5.627 4.737 16.631 1.00 0.00 H new ATOM 700 N TYR A 49 5.846 2.730 13.998 1.00 0.00 N ATOM 701 CA TYR A 49 6.340 1.431 13.557 1.00 0.00 C ATOM 702 C TYR A 49 7.511 1.594 12.593 1.00 0.00 C ATOM 703 O TYR A 49 8.478 0.832 12.638 1.00 0.00 O ATOM 704 CB TYR A 49 5.219 0.637 12.886 1.00 0.00 C ATOM 705 CG TYR A 49 4.263 -0.007 13.865 1.00 0.00 C ATOM 706 CD1 TYR A 49 4.710 -0.947 14.786 1.00 0.00 C ATOM 707 CD2 TYR A 49 2.914 0.323 13.868 1.00 0.00 C ATOM 708 CE1 TYR A 49 3.840 -1.538 15.682 1.00 0.00 C ATOM 709 CE2 TYR A 49 2.037 -0.262 14.761 1.00 0.00 C ATOM 710 CZ TYR A 49 2.505 -1.192 15.666 1.00 0.00 C ATOM 711 OH TYR A 49 1.635 -1.778 16.557 1.00 0.00 O ATOM 0 H TYR A 49 5.381 3.274 13.271 1.00 0.00 H new ATOM 0 HA TYR A 49 6.687 0.885 14.434 1.00 0.00 H new ATOM 0 HB2 TYR A 49 4.659 1.301 12.227 1.00 0.00 H new ATOM 0 HB3 TYR A 49 5.659 -0.138 12.258 1.00 0.00 H new ATOM 0 HD1 TYR A 49 5.755 -1.220 14.802 1.00 0.00 H new ATOM 0 HD2 TYR A 49 2.544 1.050 13.160 1.00 0.00 H new ATOM 0 HE1 TYR A 49 4.203 -2.267 16.391 1.00 0.00 H new ATOM 0 HE2 TYR A 49 0.991 0.007 14.751 1.00 0.00 H new ATOM 0 HH TYR A 49 0.733 -1.424 16.414 1.00 0.00 H new ATOM 721 N ILE A 50 7.418 2.593 11.721 1.00 0.00 N ATOM 722 CA ILE A 50 8.469 2.858 10.747 1.00 0.00 C ATOM 723 C ILE A 50 9.792 3.170 11.437 1.00 0.00 C ATOM 724 O ILE A 50 10.784 2.468 11.245 1.00 0.00 O ATOM 725 CB ILE A 50 8.095 4.030 9.821 1.00 0.00 C ATOM 726 CG1 ILE A 50 6.671 3.858 9.293 1.00 0.00 C ATOM 727 CG2 ILE A 50 9.084 4.131 8.668 1.00 0.00 C ATOM 728 CD1 ILE A 50 6.252 4.938 8.321 1.00 0.00 C ATOM 0 H ILE A 50 6.625 3.232 11.670 1.00 0.00 H new ATOM 0 HA ILE A 50 8.580 1.954 10.148 1.00 0.00 H new ATOM 0 HB ILE A 50 8.140 4.955 10.396 1.00 0.00 H new ATOM 0 HG12 ILE A 50 6.589 2.888 8.803 1.00 0.00 H new ATOM 0 HG13 ILE A 50 5.979 3.850 10.135 1.00 0.00 H new ATOM 0 HG21 ILE A 50 8.806 4.964 8.022 1.00 0.00 H new ATOM 0 HG22 ILE A 50 10.087 4.296 9.062 1.00 0.00 H new ATOM 0 HG23 ILE A 50 9.068 3.205 8.093 1.00 0.00 H new ATOM 0 HD11 ILE A 50 5.231 4.752 7.988 1.00 0.00 H new ATOM 0 HD12 ILE A 50 6.302 5.909 8.813 1.00 0.00 H new ATOM 0 HD13 ILE A 50 6.921 4.933 7.460 1.00 0.00 H new