USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 208 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 453 THR OG1 : rot 80:sc= 1.14 USER MOD Single : A 463 CYS SG : rot 77:sc= 0.612 USER MOD ----------------------------------------------------------------- ATOM 209 N TRP A 443 28.819 13.109 3.243 1.00 1.00 N ATOM 210 CA TRP A 443 28.441 12.377 2.033 1.00 1.00 C ATOM 211 C TRP A 443 29.612 12.246 1.059 1.00 1.00 C ATOM 212 O TRP A 443 29.895 11.154 0.568 1.00 1.00 O ATOM 213 CB TRP A 443 27.271 13.068 1.329 1.00 1.00 C ATOM 214 CG TRP A 443 27.643 14.472 0.993 1.00 1.00 C ATOM 215 CD1 TRP A 443 27.443 15.539 1.796 1.00 1.00 C ATOM 216 CD2 TRP A 443 28.269 14.982 -0.220 1.00 1.00 C ATOM 217 NE1 TRP A 443 27.904 16.672 1.156 1.00 1.00 N ATOM 218 CE2 TRP A 443 28.423 16.382 -0.090 1.00 1.00 C ATOM 219 CE3 TRP A 443 28.713 14.373 -1.407 1.00 1.00 C ATOM 220 CZ2 TRP A 443 28.997 17.152 -1.100 1.00 1.00 C ATOM 221 CZ3 TRP A 443 29.292 15.146 -2.428 1.00 1.00 C ATOM 222 CH2 TRP A 443 29.432 16.532 -2.274 1.00 1.00 C ATOM 0 HA TRP A 443 28.141 11.377 2.346 1.00 1.00 H new ATOM 0 HB2 TRP A 443 27.008 12.524 0.421 1.00 1.00 H new ATOM 0 HB3 TRP A 443 26.391 13.059 1.972 1.00 1.00 H new ATOM 0 HD1 TRP A 443 26.995 15.511 2.779 1.00 1.00 H new ATOM 0 HE1 TRP A 443 27.866 17.610 1.555 1.00 1.00 H new ATOM 0 HE3 TRP A 443 28.609 13.306 -1.535 1.00 1.00 H new ATOM 0 HZ2 TRP A 443 29.105 18.219 -0.976 1.00 1.00 H new ATOM 0 HZ3 TRP A 443 29.631 14.669 -3.336 1.00 1.00 H new ATOM 0 HH2 TRP A 443 29.876 17.121 -3.063 1.00 1.00 H new ATOM 233 N VAL A 444 30.294 13.354 0.777 1.00 1.00 N ATOM 234 CA VAL A 444 31.427 13.312 -0.144 1.00 1.00 C ATOM 235 C VAL A 444 32.567 12.482 0.444 1.00 1.00 C ATOM 236 O VAL A 444 33.251 11.751 -0.271 1.00 1.00 O ATOM 237 CB VAL A 444 31.912 14.728 -0.480 1.00 1.00 C ATOM 238 CG1 VAL A 444 32.918 15.210 0.568 1.00 1.00 C ATOM 239 CG2 VAL A 444 32.582 14.723 -1.855 1.00 1.00 C ATOM 0 H VAL A 444 30.088 14.275 1.164 1.00 1.00 H new ATOM 0 HA VAL A 444 31.095 12.838 -1.068 1.00 1.00 H new ATOM 0 HB VAL A 444 31.055 15.401 -0.485 1.00 1.00 H new ATOM 0 HG11 VAL A 444 33.253 16.216 0.315 1.00 1.00 H new ATOM 0 HG12 VAL A 444 32.444 15.221 1.549 1.00 1.00 H new ATOM 0 HG13 VAL A 444 33.775 14.537 0.587 1.00 1.00 H new ATOM 0 HG21 VAL A 444 32.927 15.729 -2.095 1.00 1.00 H new ATOM 0 HG22 VAL A 444 33.432 14.041 -1.843 1.00 1.00 H new ATOM 0 HG23 VAL A 444 31.865 14.396 -2.608 1.00 1.00 H new ATOM 249 N LEU A 445 32.766 12.607 1.753 1.00 1.00 N ATOM 250 CA LEU A 445 33.827 11.874 2.433 1.00 1.00 C ATOM 251 C LEU A 445 33.602 10.368 2.323 1.00 1.00 C ATOM 252 O LEU A 445 34.542 9.601 2.107 1.00 1.00 O ATOM 253 CB LEU A 445 33.873 12.283 3.909 1.00 1.00 C ATOM 254 CG LEU A 445 34.972 11.505 4.648 1.00 1.00 C ATOM 255 CD1 LEU A 445 36.327 11.747 3.980 1.00 1.00 C ATOM 256 CD2 LEU A 445 35.032 11.982 6.097 1.00 1.00 C ATOM 0 H LEU A 445 32.208 13.207 2.361 1.00 1.00 H new ATOM 0 HA LEU A 445 34.776 12.117 1.956 1.00 1.00 H new ATOM 0 HB2 LEU A 445 34.060 13.354 3.990 1.00 1.00 H new ATOM 0 HB3 LEU A 445 32.907 12.092 4.376 1.00 1.00 H new ATOM 0 HG LEU A 445 34.744 10.440 4.614 1.00 1.00 H new ATOM 0 HD11 LEU A 445 37.099 11.191 4.512 1.00 1.00 H new ATOM 0 HD12 LEU A 445 36.287 11.412 2.944 1.00 1.00 H new ATOM 0 HD13 LEU A 445 36.562 12.811 4.008 1.00 1.00 H new ATOM 0 HD21 LEU A 445 35.810 11.434 6.628 1.00 1.00 H new ATOM 0 HD22 LEU A 445 35.258 13.048 6.120 1.00 1.00 H new ATOM 0 HD23 LEU A 445 34.070 11.805 6.578 1.00 1.00 H new ATOM 268 N ALA A 446 32.351 9.953 2.499 1.00 1.00 N ATOM 269 CA ALA A 446 32.003 8.538 2.443 1.00 1.00 C ATOM 270 C ALA A 446 32.294 7.945 1.064 1.00 1.00 C ATOM 271 O ALA A 446 32.773 6.819 0.939 1.00 1.00 O ATOM 272 CB ALA A 446 30.520 8.355 2.774 1.00 1.00 C ATOM 0 H ALA A 446 31.563 10.575 2.681 1.00 1.00 H new ATOM 0 HA ALA A 446 32.615 8.013 3.177 1.00 1.00 H new ATOM 0 HB1 ALA A 446 30.266 7.296 2.731 1.00 1.00 H new ATOM 0 HB2 ALA A 446 30.321 8.735 3.776 1.00 1.00 H new ATOM 0 HB3 ALA A 446 29.916 8.903 2.051 1.00 1.00 H new ATOM 278 N LEU A 447 31.982 8.733 0.033 1.00 1.00 N ATOM 279 CA LEU A 447 32.185 8.318 -1.355 1.00 1.00 C ATOM 280 C LEU A 447 33.660 8.096 -1.660 1.00 1.00 C ATOM 281 O LEU A 447 34.023 7.158 -2.374 1.00 1.00 O ATOM 282 CB LEU A 447 31.623 9.378 -2.306 1.00 1.00 C ATOM 283 CG LEU A 447 30.096 9.394 -2.208 1.00 1.00 C ATOM 284 CD1 LEU A 447 29.561 10.588 -2.991 1.00 1.00 C ATOM 285 CD2 LEU A 447 29.506 8.101 -2.788 1.00 1.00 C ATOM 0 H LEU A 447 31.586 9.667 0.135 1.00 1.00 H new ATOM 0 HA LEU A 447 31.659 7.374 -1.500 1.00 1.00 H new ATOM 0 HB2 LEU A 447 32.025 10.359 -2.052 1.00 1.00 H new ATOM 0 HB3 LEU A 447 31.930 9.163 -3.330 1.00 1.00 H new ATOM 0 HG LEU A 447 29.808 9.471 -1.160 1.00 1.00 H new ATOM 0 HD11 LEU A 447 28.473 10.607 -2.927 1.00 1.00 H new ATOM 0 HD12 LEU A 447 29.966 11.509 -2.572 1.00 1.00 H new ATOM 0 HD13 LEU A 447 29.861 10.502 -4.035 1.00 1.00 H new ATOM 0 HD21 LEU A 447 28.419 8.130 -2.710 1.00 1.00 H new ATOM 0 HD22 LEU A 447 29.792 8.008 -3.836 1.00 1.00 H new ATOM 0 HD23 LEU A 447 29.887 7.245 -2.231 1.00 1.00 H new ATOM 297 N ILE A 448 34.501 8.980 -1.130 1.00 1.00 N ATOM 298 CA ILE A 448 35.939 8.894 -1.361 1.00 1.00 C ATOM 299 C ILE A 448 36.494 7.596 -0.791 1.00 1.00 C ATOM 300 O ILE A 448 37.305 6.925 -1.429 1.00 1.00 O ATOM 301 CB ILE A 448 36.648 10.084 -0.706 1.00 1.00 C ATOM 302 CG1 ILE A 448 36.265 11.368 -1.448 1.00 1.00 C ATOM 303 CG2 ILE A 448 38.165 9.886 -0.782 1.00 1.00 C ATOM 304 CD1 ILE A 448 36.727 12.595 -0.653 1.00 1.00 C ATOM 0 H ILE A 448 34.213 9.761 -0.540 1.00 1.00 H new ATOM 0 HA ILE A 448 36.116 8.913 -2.436 1.00 1.00 H new ATOM 0 HB ILE A 448 36.346 10.157 0.339 1.00 1.00 H new ATOM 0 HG12 ILE A 448 36.720 11.374 -2.438 1.00 1.00 H new ATOM 0 HG13 ILE A 448 35.185 11.405 -1.593 1.00 1.00 H new ATOM 0 HG21 ILE A 448 38.666 10.734 -0.315 1.00 1.00 H new ATOM 0 HG22 ILE A 448 38.439 8.970 -0.259 1.00 1.00 H new ATOM 0 HG23 ILE A 448 38.471 9.813 -1.826 1.00 1.00 H new ATOM 0 HD11 ILE A 448 36.449 13.502 -1.190 1.00 1.00 H new ATOM 0 HD12 ILE A 448 36.251 12.594 0.328 1.00 1.00 H new ATOM 0 HD13 ILE A 448 37.810 12.563 -0.531 1.00 1.00 H new ATOM 316 N VAL A 449 36.054 7.246 0.416 1.00 1.00 N ATOM 317 CA VAL A 449 36.516 6.029 1.071 1.00 1.00 C ATOM 318 C VAL A 449 36.139 4.801 0.248 1.00 1.00 C ATOM 319 O VAL A 449 36.949 3.896 0.053 1.00 1.00 O ATOM 320 CB VAL A 449 35.908 5.924 2.477 1.00 1.00 C ATOM 321 CG1 VAL A 449 36.230 4.552 3.074 1.00 1.00 C ATOM 322 CG2 VAL A 449 36.489 7.026 3.375 1.00 1.00 C ATOM 0 H VAL A 449 35.380 7.788 0.957 1.00 1.00 H new ATOM 0 HA VAL A 449 37.602 6.072 1.154 1.00 1.00 H new ATOM 0 HB VAL A 449 34.827 6.045 2.412 1.00 1.00 H new ATOM 0 HG11 VAL A 449 35.798 4.479 4.072 1.00 1.00 H new ATOM 0 HG12 VAL A 449 35.811 3.771 2.439 1.00 1.00 H new ATOM 0 HG13 VAL A 449 37.311 4.427 3.137 1.00 1.00 H new ATOM 0 HG21 VAL A 449 36.056 6.949 4.372 1.00 1.00 H new ATOM 0 HG22 VAL A 449 37.571 6.910 3.440 1.00 1.00 H new ATOM 0 HG23 VAL A 449 36.253 8.002 2.951 1.00 1.00 H new ATOM 332 N ILE A 450 34.908 4.779 -0.242 1.00 1.00 N ATOM 333 CA ILE A 450 34.432 3.656 -1.035 1.00 1.00 C ATOM 334 C ILE A 450 35.244 3.491 -2.327 1.00 1.00 C ATOM 335 O ILE A 450 35.577 2.361 -2.684 1.00 1.00 O ATOM 336 CB ILE A 450 32.960 3.859 -1.395 1.00 1.00 C ATOM 337 CG1 ILE A 450 32.079 3.769 -0.131 1.00 1.00 C ATOM 338 CG2 ILE A 450 32.532 2.811 -2.429 1.00 1.00 C ATOM 339 CD1 ILE A 450 32.218 2.402 0.549 1.00 1.00 C ATOM 0 H ILE A 450 34.224 5.523 -0.105 1.00 1.00 H new ATOM 0 HA ILE A 450 34.552 2.755 -0.434 1.00 1.00 H new ATOM 0 HB ILE A 450 32.832 4.852 -1.826 1.00 1.00 H new ATOM 0 HG12 ILE A 450 32.361 4.556 0.568 1.00 1.00 H new ATOM 0 HG13 ILE A 450 31.036 3.940 -0.399 1.00 1.00 H new ATOM 0 HG21 ILE A 450 31.482 2.958 -2.683 1.00 1.00 H new ATOM 0 HG22 ILE A 450 33.141 2.916 -3.327 1.00 1.00 H new ATOM 0 HG23 ILE A 450 32.668 1.813 -2.013 1.00 1.00 H new ATOM 0 HD11 ILE A 450 31.585 2.371 1.436 1.00 1.00 H new ATOM 0 HD12 ILE A 450 31.911 1.618 -0.144 1.00 1.00 H new ATOM 0 HD13 ILE A 450 33.257 2.244 0.839 1.00 1.00 H new ATOM 351 N PHE A 451 35.569 4.575 -3.034 1.00 1.00 N ATOM 352 CA PHE A 451 36.347 4.430 -4.273 1.00 1.00 C ATOM 353 C PHE A 451 37.700 3.788 -3.962 1.00 1.00 C ATOM 354 O PHE A 451 38.171 2.879 -4.654 1.00 1.00 O ATOM 355 CB PHE A 451 36.580 5.792 -4.943 1.00 1.00 C ATOM 356 CG PHE A 451 35.304 6.281 -5.596 1.00 1.00 C ATOM 357 CD1 PHE A 451 34.762 5.575 -6.672 1.00 1.00 C ATOM 358 CD2 PHE A 451 34.657 7.432 -5.119 1.00 1.00 C ATOM 359 CE1 PHE A 451 33.578 6.010 -7.276 1.00 1.00 C ATOM 360 CE2 PHE A 451 33.467 7.865 -5.719 1.00 1.00 C ATOM 361 CZ PHE A 451 32.927 7.153 -6.798 1.00 1.00 C ATOM 0 H PHE A 451 35.318 5.532 -2.785 1.00 1.00 H new ATOM 0 HA PHE A 451 35.780 3.797 -4.955 1.00 1.00 H new ATOM 0 HB2 PHE A 451 36.918 6.516 -4.202 1.00 1.00 H new ATOM 0 HB3 PHE A 451 37.370 5.707 -5.690 1.00 1.00 H new ATOM 0 HD1 PHE A 451 35.259 4.689 -7.039 1.00 1.00 H new ATOM 0 HD2 PHE A 451 35.076 7.983 -4.290 1.00 1.00 H new ATOM 0 HE1 PHE A 451 33.166 5.464 -8.112 1.00 1.00 H new ATOM 0 HE2 PHE A 451 32.966 8.748 -5.350 1.00 1.00 H new ATOM 0 HZ PHE A 451 32.009 7.486 -7.260 1.00 1.00 H new ATOM 371 N LEU A 452 38.301 4.286 -2.889 1.00 1.00 N ATOM 372 CA LEU A 452 39.593 3.783 -2.415 1.00 1.00 C ATOM 373 C LEU A 452 39.429 2.334 -1.930 1.00 1.00 C ATOM 374 O LEU A 452 40.335 1.503 -2.075 1.00 1.00 O ATOM 375 CB LEU A 452 40.124 4.666 -1.270 1.00 1.00 C ATOM 376 CG LEU A 452 40.504 6.068 -1.791 1.00 1.00 C ATOM 377 CD1 LEU A 452 40.795 6.984 -0.595 1.00 1.00 C ATOM 378 CD2 LEU A 452 41.738 5.993 -2.696 1.00 1.00 C ATOM 0 H LEU A 452 37.915 5.043 -2.324 1.00 1.00 H new ATOM 0 HA LEU A 452 40.311 3.812 -3.235 1.00 1.00 H new ATOM 0 HB2 LEU A 452 39.366 4.755 -0.492 1.00 1.00 H new ATOM 0 HB3 LEU A 452 40.994 4.194 -0.814 1.00 1.00 H new ATOM 0 HG LEU A 452 39.674 6.467 -2.374 1.00 1.00 H new ATOM 0 HD11 LEU A 452 41.064 7.977 -0.954 1.00 1.00 H new ATOM 0 HD12 LEU A 452 39.908 7.054 0.034 1.00 1.00 H new ATOM 0 HD13 LEU A 452 41.620 6.572 -0.014 1.00 1.00 H new ATOM 0 HD21 LEU A 452 41.989 6.992 -3.053 1.00 1.00 H new ATOM 0 HD22 LEU A 452 42.578 5.587 -2.133 1.00 1.00 H new ATOM 0 HD23 LEU A 452 41.526 5.347 -3.548 1.00 1.00 H new ATOM 390 N THR A 453 38.271 2.031 -1.357 1.00 1.00 N ATOM 391 CA THR A 453 38.003 0.676 -0.873 1.00 1.00 C ATOM 392 C THR A 453 38.040 -0.292 -2.048 1.00 1.00 C ATOM 393 O THR A 453 38.571 -1.398 -1.972 1.00 1.00 O ATOM 394 CB THR A 453 36.646 0.621 -0.182 1.00 1.00 C ATOM 395 OG1 THR A 453 36.659 1.546 0.889 1.00 1.00 O ATOM 396 CG2 THR A 453 36.420 -0.791 0.377 1.00 1.00 C ATOM 0 H THR A 453 37.509 2.694 -1.216 1.00 1.00 H new ATOM 0 HA THR A 453 38.766 0.392 -0.148 1.00 1.00 H new ATOM 0 HB THR A 453 35.851 0.864 -0.887 1.00 1.00 H new ATOM 0 HG1 THR A 453 36.502 2.449 0.543 1.00 1.00 H new ATOM 0 HG21 THR A 453 35.450 -0.835 0.872 1.00 1.00 H new ATOM 0 HG22 THR A 453 36.444 -1.513 -0.439 1.00 1.00 H new ATOM 0 HG23 THR A 453 37.205 -1.028 1.095 1.00 1.00 H new ATOM 404 N ILE A 454 37.444 0.151 -3.140 1.00 1.00 N ATOM 405 CA ILE A 454 37.401 -0.649 -4.365 1.00 1.00 C ATOM 406 C ILE A 454 38.817 -0.841 -4.914 1.00 1.00 C ATOM 407 O ILE A 454 39.174 -1.939 -5.339 1.00 1.00 O ATOM 408 CB ILE A 454 36.521 0.031 -5.417 1.00 1.00 C ATOM 409 CG1 ILE A 454 35.066 0.012 -4.937 1.00 1.00 C ATOM 410 CG2 ILE A 454 36.676 -0.696 -6.774 1.00 1.00 C ATOM 411 CD1 ILE A 454 34.249 0.958 -5.819 1.00 1.00 C ATOM 0 H ILE A 454 36.982 1.058 -3.211 1.00 1.00 H new ATOM 0 HA ILE A 454 36.973 -1.624 -4.130 1.00 1.00 H new ATOM 0 HB ILE A 454 36.828 1.068 -5.555 1.00 1.00 H new ATOM 0 HG12 ILE A 454 34.663 -0.999 -4.992 1.00 1.00 H new ATOM 0 HG13 ILE A 454 35.008 0.322 -3.894 1.00 1.00 H new ATOM 0 HG21 ILE A 454 36.048 -0.210 -7.521 1.00 1.00 H new ATOM 0 HG22 ILE A 454 37.718 -0.654 -7.092 1.00 1.00 H new ATOM 0 HG23 ILE A 454 36.371 -1.737 -6.666 1.00 1.00 H new ATOM 0 HD11 ILE A 454 33.210 0.956 -5.490 1.00 1.00 H new ATOM 0 HD12 ILE A 454 34.652 1.968 -5.741 1.00 1.00 H new ATOM 0 HD13 ILE A 454 34.302 0.626 -6.856 1.00 1.00 H new ATOM 423 N ALA A 455 39.620 0.224 -4.913 1.00 1.00 N ATOM 424 CA ALA A 455 40.988 0.129 -5.428 1.00 1.00 C ATOM 425 C ALA A 455 41.747 -0.977 -4.685 1.00 1.00 C ATOM 426 O ALA A 455 42.466 -1.776 -5.291 1.00 1.00 O ATOM 427 CB ALA A 455 41.706 1.473 -5.254 1.00 1.00 C ATOM 0 H ALA A 455 39.354 1.147 -4.568 1.00 1.00 H new ATOM 0 HA ALA A 455 40.955 -0.117 -6.489 1.00 1.00 H new ATOM 0 HB1 ALA A 455 42.723 1.395 -5.639 1.00 1.00 H new ATOM 0 HB2 ALA A 455 41.169 2.246 -5.803 1.00 1.00 H new ATOM 0 HB3 ALA A 455 41.738 1.734 -4.196 1.00 1.00 H new ATOM 433 N VAL A 456 41.544 -1.033 -3.370 1.00 1.00 N ATOM 434 CA VAL A 456 42.179 -2.052 -2.531 1.00 1.00 C ATOM 435 C VAL A 456 41.710 -3.447 -2.927 1.00 1.00 C ATOM 436 O VAL A 456 42.525 -4.362 -3.024 1.00 1.00 O ATOM 437 CB VAL A 456 41.846 -1.791 -1.062 1.00 1.00 C ATOM 438 CG1 VAL A 456 42.368 -2.942 -0.200 1.00 1.00 C ATOM 439 CG2 VAL A 456 42.506 -0.482 -0.624 1.00 1.00 C ATOM 0 H VAL A 456 40.944 -0.384 -2.860 1.00 1.00 H new ATOM 0 HA VAL A 456 43.258 -1.997 -2.675 1.00 1.00 H new ATOM 0 HB VAL A 456 40.765 -1.717 -0.941 1.00 1.00 H new ATOM 0 HG11 VAL A 456 42.128 -2.751 0.846 1.00 1.00 H new ATOM 0 HG12 VAL A 456 41.899 -3.874 -0.515 1.00 1.00 H new ATOM 0 HG13 VAL A 456 43.449 -3.022 -0.316 1.00 1.00 H new ATOM 0 HG21 VAL A 456 42.273 -0.289 0.423 1.00 1.00 H new ATOM 0 HG22 VAL A 456 43.586 -0.560 -0.747 1.00 1.00 H new ATOM 0 HG23 VAL A 456 42.130 0.338 -1.236 1.00 1.00 H new ATOM 449 N LEU A 457 40.416 -3.618 -3.163 1.00 1.00 N ATOM 450 CA LEU A 457 39.891 -4.929 -3.545 1.00 1.00 C ATOM 451 C LEU A 457 40.526 -5.378 -4.856 1.00 1.00 C ATOM 452 O LEU A 457 40.903 -6.541 -5.012 1.00 1.00 O ATOM 453 CB LEU A 457 38.369 -4.859 -3.712 1.00 1.00 C ATOM 454 CG LEU A 457 37.713 -4.649 -2.344 1.00 1.00 C ATOM 455 CD1 LEU A 457 36.219 -4.373 -2.528 1.00 1.00 C ATOM 456 CD2 LEU A 457 37.892 -5.897 -1.465 1.00 1.00 C ATOM 0 H LEU A 457 39.716 -2.879 -3.099 1.00 1.00 H new ATOM 0 HA LEU A 457 40.132 -5.646 -2.760 1.00 1.00 H new ATOM 0 HB2 LEU A 457 38.104 -4.042 -4.383 1.00 1.00 H new ATOM 0 HB3 LEU A 457 38.000 -5.778 -4.167 1.00 1.00 H new ATOM 0 HG LEU A 457 38.190 -3.799 -1.856 1.00 1.00 H new ATOM 0 HD11 LEU A 457 35.754 -4.224 -1.554 1.00 1.00 H new ATOM 0 HD12 LEU A 457 36.087 -3.477 -3.134 1.00 1.00 H new ATOM 0 HD13 LEU A 457 35.751 -5.221 -3.027 1.00 1.00 H new ATOM 0 HD21 LEU A 457 37.420 -5.731 -0.497 1.00 1.00 H new ATOM 0 HD22 LEU A 457 37.428 -6.755 -1.952 1.00 1.00 H new ATOM 0 HD23 LEU A 457 38.955 -6.092 -1.322 1.00 1.00 H new ATOM 468 N LEU A 458 40.663 -4.446 -5.786 1.00 1.00 N ATOM 469 CA LEU A 458 41.285 -4.747 -7.066 1.00 1.00 C ATOM 470 C LEU A 458 42.737 -5.155 -6.832 1.00 1.00 C ATOM 471 O LEU A 458 43.256 -6.073 -7.469 1.00 1.00 O ATOM 472 CB LEU A 458 41.226 -3.525 -7.988 1.00 1.00 C ATOM 473 CG LEU A 458 39.775 -3.263 -8.420 1.00 1.00 C ATOM 474 CD1 LEU A 458 39.700 -1.934 -9.174 1.00 1.00 C ATOM 475 CD2 LEU A 458 39.279 -4.391 -9.335 1.00 1.00 C ATOM 0 H LEU A 458 40.354 -3.480 -5.680 1.00 1.00 H new ATOM 0 HA LEU A 458 40.747 -5.565 -7.545 1.00 1.00 H new ATOM 0 HB2 LEU A 458 41.624 -2.651 -7.473 1.00 1.00 H new ATOM 0 HB3 LEU A 458 41.851 -3.690 -8.865 1.00 1.00 H new ATOM 0 HG LEU A 458 39.145 -3.223 -7.531 1.00 1.00 H new ATOM 0 HD11 LEU A 458 38.671 -1.747 -9.481 1.00 1.00 H new ATOM 0 HD12 LEU A 458 40.037 -1.127 -8.523 1.00 1.00 H new ATOM 0 HD13 LEU A 458 40.339 -1.979 -10.056 1.00 1.00 H new ATOM 0 HD21 LEU A 458 38.250 -4.192 -9.633 1.00 1.00 H new ATOM 0 HD22 LEU A 458 39.910 -4.444 -10.222 1.00 1.00 H new ATOM 0 HD23 LEU A 458 39.325 -5.340 -8.800 1.00 1.00 H new ATOM 487 N ALA A 459 43.383 -4.448 -5.908 1.00 1.00 N ATOM 488 CA ALA A 459 44.780 -4.727 -5.590 1.00 1.00 C ATOM 489 C ALA A 459 44.958 -6.184 -5.161 1.00 1.00 C ATOM 490 O ALA A 459 45.931 -6.838 -5.536 1.00 1.00 O ATOM 491 CB ALA A 459 45.260 -3.800 -4.472 1.00 1.00 C ATOM 0 H ALA A 459 42.967 -3.686 -5.372 1.00 1.00 H new ATOM 0 HA ALA A 459 45.375 -4.551 -6.486 1.00 1.00 H new ATOM 0 HB1 ALA A 459 46.303 -4.017 -4.243 1.00 1.00 H new ATOM 0 HB2 ALA A 459 45.167 -2.763 -4.794 1.00 1.00 H new ATOM 0 HB3 ALA A 459 44.652 -3.959 -3.581 1.00 1.00 H new ATOM 497 N LEU A 460 44.014 -6.686 -4.367 1.00 1.00 N ATOM 498 CA LEU A 460 44.078 -8.067 -3.888 1.00 1.00 C ATOM 499 C LEU A 460 44.022 -9.048 -5.052 1.00 1.00 C ATOM 500 O LEU A 460 44.717 -10.063 -5.069 1.00 1.00 O ATOM 501 CB LEU A 460 42.931 -8.381 -2.913 1.00 1.00 C ATOM 502 CG LEU A 460 43.281 -7.943 -1.480 1.00 1.00 C ATOM 503 CD1 LEU A 460 43.279 -6.419 -1.360 1.00 1.00 C ATOM 504 CD2 LEU A 460 42.245 -8.531 -0.516 1.00 1.00 C ATOM 0 H LEU A 460 43.201 -6.162 -4.043 1.00 1.00 H new ATOM 0 HA LEU A 460 45.027 -8.177 -3.363 1.00 1.00 H new ATOM 0 HB2 LEU A 460 42.024 -7.873 -3.240 1.00 1.00 H new ATOM 0 HB3 LEU A 460 42.721 -9.450 -2.928 1.00 1.00 H new ATOM 0 HG LEU A 460 44.279 -8.305 -1.233 1.00 1.00 H new ATOM 0 HD11 LEU A 460 43.529 -6.134 -0.338 1.00 1.00 H new ATOM 0 HD12 LEU A 460 44.016 -5.999 -2.044 1.00 1.00 H new ATOM 0 HD13 LEU A 460 42.290 -6.036 -1.612 1.00 1.00 H new ATOM 0 HD21 LEU A 460 42.483 -8.227 0.503 1.00 1.00 H new ATOM 0 HD22 LEU A 460 41.253 -8.166 -0.781 1.00 1.00 H new ATOM 0 HD23 LEU A 460 42.261 -9.619 -0.584 1.00 1.00 H new ATOM 516 N ARG A 461 43.172 -8.729 -6.023 1.00 1.00 N ATOM 517 CA ARG A 461 43.007 -9.585 -7.193 1.00 1.00 C ATOM 518 C ARG A 461 44.359 -9.736 -7.890 1.00 1.00 C ATOM 519 O ARG A 461 44.768 -10.842 -8.239 1.00 1.00 O ATOM 520 CB ARG A 461 41.983 -8.944 -8.151 1.00 1.00 C ATOM 521 CG ARG A 461 41.202 -10.008 -8.948 1.00 1.00 C ATOM 522 CD ARG A 461 42.095 -10.652 -10.012 1.00 1.00 C ATOM 523 NE ARG A 461 41.329 -11.620 -10.793 1.00 1.00 N ATOM 524 CZ ARG A 461 41.337 -12.920 -10.502 1.00 1.00 C ATOM 525 NH1 ARG A 461 42.005 -13.364 -9.470 1.00 1.00 N ATOM 526 NH2 ARG A 461 40.663 -13.754 -11.246 1.00 1.00 N ATOM 0 H ARG A 461 42.591 -7.891 -6.024 1.00 1.00 H new ATOM 0 HA ARG A 461 42.644 -10.568 -6.893 1.00 1.00 H new ATOM 0 HB2 ARG A 461 41.285 -8.332 -7.580 1.00 1.00 H new ATOM 0 HB3 ARG A 461 42.499 -8.278 -8.842 1.00 1.00 H new ATOM 0 HG2 ARG A 461 40.826 -10.774 -8.270 1.00 1.00 H new ATOM 0 HG3 ARG A 461 40.335 -9.549 -9.423 1.00 1.00 H new ATOM 0 HD2 ARG A 461 42.502 -9.884 -10.669 1.00 1.00 H new ATOM 0 HD3 ARG A 461 42.942 -11.146 -9.536 1.00 1.00 H new ATOM 0 HE ARG A 461 40.773 -11.292 -11.583 1.00 1.00 H new ATOM 0 HH11 ARG A 461 42.525 -12.714 -8.881 1.00 1.00 H new ATOM 0 HH12 ARG A 461 42.006 -14.361 -9.254 1.00 1.00 H new ATOM 0 HH21 ARG A 461 40.133 -13.410 -12.047 1.00 1.00 H new ATOM 0 HH22 ARG A 461 40.666 -14.750 -11.027 1.00 1.00 H new ATOM 540 N PHE A 462 45.074 -8.626 -8.051 1.00 1.00 N ATOM 541 CA PHE A 462 46.395 -8.639 -8.669 1.00 1.00 C ATOM 542 C PHE A 462 47.329 -9.526 -7.858 1.00 1.00 C ATOM 543 O PHE A 462 48.056 -10.359 -8.399 1.00 1.00 O ATOM 544 CB PHE A 462 46.958 -7.216 -8.731 1.00 1.00 C ATOM 545 CG PHE A 462 48.320 -7.237 -9.384 1.00 1.00 C ATOM 546 CD1 PHE A 462 48.433 -7.451 -10.762 1.00 1.00 C ATOM 547 CD2 PHE A 462 49.471 -7.038 -8.610 1.00 1.00 C ATOM 548 CE1 PHE A 462 49.694 -7.466 -11.368 1.00 1.00 C ATOM 549 CE2 PHE A 462 50.733 -7.053 -9.215 1.00 1.00 C ATOM 550 CZ PHE A 462 50.844 -7.266 -10.595 1.00 1.00 C ATOM 0 H PHE A 462 44.758 -7.701 -7.760 1.00 1.00 H new ATOM 0 HA PHE A 462 46.312 -9.032 -9.682 1.00 1.00 H new ATOM 0 HB2 PHE A 462 46.283 -6.572 -9.295 1.00 1.00 H new ATOM 0 HB3 PHE A 462 47.032 -6.799 -7.726 1.00 1.00 H new ATOM 0 HD1 PHE A 462 47.546 -7.605 -11.359 1.00 1.00 H new ATOM 0 HD2 PHE A 462 49.384 -6.873 -7.546 1.00 1.00 H new ATOM 0 HE1 PHE A 462 49.780 -7.632 -12.432 1.00 1.00 H new ATOM 0 HE2 PHE A 462 51.620 -6.901 -8.618 1.00 1.00 H new ATOM 0 HZ PHE A 462 51.817 -7.276 -11.063 1.00 1.00 H new ATOM 560 N CYS A 463 47.260 -9.357 -6.543 1.00 1.00 N ATOM 561 CA CYS A 463 48.052 -10.157 -5.620 1.00 1.00 C ATOM 562 C CYS A 463 47.520 -11.582 -5.626 1.00 1.00 C ATOM 563 O CYS A 463 48.217 -12.521 -5.240 1.00 1.00 O ATOM 564 CB CYS A 463 47.965 -9.576 -4.207 1.00 1.00 C ATOM 565 SG CYS A 463 48.601 -7.882 -4.213 1.00 1.00 S ATOM 0 H CYS A 463 46.659 -8.668 -6.091 1.00 1.00 H new ATOM 0 HA CYS A 463 49.096 -10.149 -5.933 1.00 1.00 H new ATOM 0 HB2 CYS A 463 46.932 -9.587 -3.861 1.00 1.00 H new ATOM 0 HB3 CYS A 463 48.540 -10.190 -3.514 1.00 1.00 H new ATOM 0 HG CYS A 463 47.712 -7.087 -4.730 1.00 1.00 H new ATOM 571 N GLY A 464 46.284 -11.740 -6.088 1.00 1.00 N ATOM 572 CA GLY A 464 45.684 -13.064 -6.159 1.00 1.00 C ATOM 573 C GLY A 464 46.541 -13.943 -7.059 1.00 1.00 C ATOM 574 O GLY A 464 46.703 -15.138 -6.810 1.00 1.00 O ATOM 0 H GLY A 464 45.687 -10.980 -6.414 1.00 1.00 H new ATOM 0 HA2 GLY A 464 45.613 -13.500 -5.163 1.00 1.00 H new ATOM 0 HA3 GLY A 464 44.669 -12.998 -6.551 1.00 1.00 H new ATOM 578 N ILE A 465 47.120 -13.326 -8.086 1.00 1.00 N ATOM 579 CA ILE A 465 48.004 -14.034 -9.007 1.00 1.00 C ATOM 580 C ILE A 465 49.244 -14.507 -8.256 1.00 1.00 C ATOM 581 O ILE A 465 49.715 -15.629 -8.443 1.00 1.00 O ATOM 582 CB ILE A 465 48.421 -13.111 -10.157 1.00 1.00 C ATOM 583 CG1 ILE A 465 47.203 -12.776 -11.038 1.00 1.00 C ATOM 584 CG2 ILE A 465 49.515 -13.779 -10.995 1.00 1.00 C ATOM 585 CD1 ILE A 465 46.588 -14.044 -11.654 1.00 1.00 C ATOM 0 H ILE A 465 46.993 -12.337 -8.301 1.00 1.00 H new ATOM 0 HA ILE A 465 47.474 -14.893 -9.419 1.00 1.00 H new ATOM 0 HB ILE A 465 48.815 -12.184 -9.741 1.00 1.00 H new ATOM 0 HG12 ILE A 465 46.452 -12.259 -10.441 1.00 1.00 H new ATOM 0 HG13 ILE A 465 47.504 -12.093 -11.833 1.00 1.00 H new ATOM 0 HG21 ILE A 465 49.805 -13.116 -11.810 1.00 1.00 H new ATOM 0 HG22 ILE A 465 50.382 -13.982 -10.366 1.00 1.00 H new ATOM 0 HG23 ILE A 465 49.138 -14.715 -11.406 1.00 1.00 H new ATOM 0 HD11 ILE A 465 45.731 -13.771 -12.269 1.00 1.00 H new ATOM 0 HD12 ILE A 465 47.333 -14.547 -12.271 1.00 1.00 H new ATOM 0 HD13 ILE A 465 46.264 -14.715 -10.858 1.00 1.00 H new