USER MOD reduce.3.24.130724 H: found=0, std=0, add=381, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 383 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 22 LYS NZ :NH3+ 169:sc= 1.01 (180deg=0.575) USER MOD Single : A 25 CYS SG : rot 180:sc= -0.0537 USER MOD Single : A 35 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 GLN : amide:sc= -0.0523 X(o=-0.052,f=-0.17) USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD Single : A 44 GLN : amide:sc=-0.00656 X(o=-0.0066,f=-0.049) USER MOD Single : A 48 ASN : amide:sc= 0 K(o=0,f=-0.83) USER MOD Single : A 68 CYS SG : rot 180:sc= 0 USER MOD Single : A 72 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 73 THR OG1 : rot 73:sc= 0.231 USER MOD Single : A 75 ASN : amide:sc= -0.0274 K(o=-0.027,f=-2.4!) USER MOD Single : A 76 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 77 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 274 N ILE A 19 8.607 7.641 7.699 1.00 0.00 N ATOM 275 CA ILE A 19 9.246 6.401 8.159 1.00 0.00 C ATOM 276 C ILE A 19 8.291 5.218 7.942 1.00 0.00 C ATOM 277 O ILE A 19 8.659 4.232 7.305 1.00 0.00 O ATOM 278 CB ILE A 19 9.727 6.533 9.627 1.00 0.00 C ATOM 279 CG1 ILE A 19 10.755 7.681 9.794 1.00 0.00 C ATOM 280 CG2 ILE A 19 10.388 5.222 10.093 1.00 0.00 C ATOM 281 CD1 ILE A 19 10.144 9.031 10.197 1.00 0.00 C ATOM 0 HA ILE A 19 10.142 6.210 7.568 1.00 0.00 H new ATOM 0 HB ILE A 19 8.847 6.753 10.231 1.00 0.00 H new ATOM 0 HG12 ILE A 19 11.487 7.389 10.547 1.00 0.00 H new ATOM 0 HG13 ILE A 19 11.295 7.807 8.856 1.00 0.00 H new ATOM 0 HG21 ILE A 19 10.721 5.329 11.125 1.00 0.00 H new ATOM 0 HG22 ILE A 19 9.667 4.407 10.027 1.00 0.00 H new ATOM 0 HG23 ILE A 19 11.245 5.000 9.457 1.00 0.00 H new ATOM 0 HD11 ILE A 19 10.935 9.775 10.291 1.00 0.00 H new ATOM 0 HD12 ILE A 19 9.434 9.351 9.435 1.00 0.00 H new ATOM 0 HD13 ILE A 19 9.629 8.927 11.152 1.00 0.00 H new ATOM 293 N GLU A 20 7.043 5.347 8.400 1.00 0.00 N ATOM 294 CA GLU A 20 5.948 4.397 8.160 1.00 0.00 C ATOM 295 C GLU A 20 5.724 4.120 6.658 1.00 0.00 C ATOM 296 O GLU A 20 5.655 2.961 6.247 1.00 0.00 O ATOM 297 CB GLU A 20 4.664 4.938 8.812 1.00 0.00 C ATOM 298 CG GLU A 20 4.654 4.857 10.347 1.00 0.00 C ATOM 299 CD GLU A 20 4.666 3.407 10.882 1.00 0.00 C ATOM 300 OE1 GLU A 20 3.907 2.547 10.374 1.00 0.00 O ATOM 301 OE2 GLU A 20 5.426 3.117 11.840 1.00 0.00 O ATOM 0 H GLU A 20 6.755 6.143 8.969 1.00 0.00 H new ATOM 0 HA GLU A 20 6.221 3.443 8.610 1.00 0.00 H new ATOM 0 HB2 GLU A 20 4.529 5.978 8.513 1.00 0.00 H new ATOM 0 HB3 GLU A 20 3.811 4.381 8.424 1.00 0.00 H new ATOM 0 HG2 GLU A 20 5.522 5.388 10.738 1.00 0.00 H new ATOM 0 HG3 GLU A 20 3.769 5.369 10.725 1.00 0.00 H new ATOM 308 N ALA A 21 5.661 5.165 5.825 1.00 0.00 N ATOM 309 CA ALA A 21 5.562 5.072 4.366 1.00 0.00 C ATOM 310 C ALA A 21 6.734 4.298 3.729 1.00 0.00 C ATOM 311 O ALA A 21 6.515 3.402 2.907 1.00 0.00 O ATOM 312 CB ALA A 21 5.476 6.497 3.801 1.00 0.00 C ATOM 0 H ALA A 21 5.678 6.128 6.159 1.00 0.00 H new ATOM 0 HA ALA A 21 4.666 4.503 4.117 1.00 0.00 H new ATOM 0 HB1 ALA A 21 5.401 6.454 2.714 1.00 0.00 H new ATOM 0 HB2 ALA A 21 4.596 6.996 4.206 1.00 0.00 H new ATOM 0 HB3 ALA A 21 6.370 7.054 4.081 1.00 0.00 H new ATOM 318 N LYS A 22 7.977 4.627 4.112 1.00 0.00 N ATOM 319 CA LYS A 22 9.199 3.956 3.637 1.00 0.00 C ATOM 320 C LYS A 22 9.183 2.471 3.992 1.00 0.00 C ATOM 321 O LYS A 22 9.385 1.635 3.114 1.00 0.00 O ATOM 322 CB LYS A 22 10.440 4.701 4.174 1.00 0.00 C ATOM 323 CG LYS A 22 11.741 4.407 3.401 1.00 0.00 C ATOM 324 CD LYS A 22 12.546 3.151 3.783 1.00 0.00 C ATOM 325 CE LYS A 22 13.474 3.356 4.989 1.00 0.00 C ATOM 326 NZ LYS A 22 12.773 3.169 6.283 1.00 0.00 N ATOM 0 H LYS A 22 8.166 5.381 4.773 1.00 0.00 H new ATOM 0 HA LYS A 22 9.243 3.997 2.549 1.00 0.00 H new ATOM 0 HB2 LYS A 22 10.247 5.773 4.143 1.00 0.00 H new ATOM 0 HB3 LYS A 22 10.585 4.434 5.221 1.00 0.00 H new ATOM 0 HG2 LYS A 22 11.490 4.333 2.343 1.00 0.00 H new ATOM 0 HG3 LYS A 22 12.397 5.270 3.513 1.00 0.00 H new ATOM 0 HD2 LYS A 22 11.853 2.339 4.003 1.00 0.00 H new ATOM 0 HD3 LYS A 22 13.142 2.838 2.926 1.00 0.00 H new ATOM 0 HE2 LYS A 22 14.307 2.655 4.926 1.00 0.00 H new ATOM 0 HE3 LYS A 22 13.898 4.359 4.951 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 13.470 3.133 7.054 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 12.121 3.964 6.443 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 12.235 2.279 6.261 1.00 0.00 H new ATOM 340 N GLU A 23 8.890 2.131 5.250 1.00 0.00 N ATOM 341 CA GLU A 23 8.753 0.737 5.692 1.00 0.00 C ATOM 342 C GLU A 23 7.625 -0.015 4.976 1.00 0.00 C ATOM 343 O GLU A 23 7.802 -1.187 4.656 1.00 0.00 O ATOM 344 CB GLU A 23 8.544 0.641 7.215 1.00 0.00 C ATOM 345 CG GLU A 23 9.778 1.036 8.039 1.00 0.00 C ATOM 346 CD GLU A 23 10.990 0.159 7.679 1.00 0.00 C ATOM 347 OE1 GLU A 23 11.051 -1.021 8.103 1.00 0.00 O ATOM 348 OE2 GLU A 23 11.881 0.653 6.948 1.00 0.00 O ATOM 0 H GLU A 23 8.741 2.814 5.993 1.00 0.00 H new ATOM 0 HA GLU A 23 9.695 0.257 5.425 1.00 0.00 H new ATOM 0 HB2 GLU A 23 7.710 1.283 7.498 1.00 0.00 H new ATOM 0 HB3 GLU A 23 8.261 -0.381 7.469 1.00 0.00 H new ATOM 0 HG2 GLU A 23 10.018 2.084 7.860 1.00 0.00 H new ATOM 0 HG3 GLU A 23 9.556 0.937 9.102 1.00 0.00 H new ATOM 355 N ALA A 24 6.485 0.624 4.691 1.00 0.00 N ATOM 356 CA ALA A 24 5.405 0.018 3.908 1.00 0.00 C ATOM 357 C ALA A 24 5.862 -0.381 2.494 1.00 0.00 C ATOM 358 O ALA A 24 5.685 -1.531 2.089 1.00 0.00 O ATOM 359 CB ALA A 24 4.201 0.970 3.888 1.00 0.00 C ATOM 0 H ALA A 24 6.286 1.576 4.997 1.00 0.00 H new ATOM 0 HA ALA A 24 5.104 -0.914 4.387 1.00 0.00 H new ATOM 0 HB1 ALA A 24 3.394 0.524 3.307 1.00 0.00 H new ATOM 0 HB2 ALA A 24 3.859 1.146 4.908 1.00 0.00 H new ATOM 0 HB3 ALA A 24 4.494 1.917 3.435 1.00 0.00 H new ATOM 365 N CYS A 25 6.482 0.549 1.759 1.00 0.00 N ATOM 366 CA CYS A 25 7.038 0.305 0.428 1.00 0.00 C ATOM 367 C CYS A 25 8.132 -0.785 0.441 1.00 0.00 C ATOM 368 O CYS A 25 8.051 -1.755 -0.316 1.00 0.00 O ATOM 369 CB CYS A 25 7.553 1.642 -0.126 1.00 0.00 C ATOM 370 SG CYS A 25 8.077 1.443 -1.853 1.00 0.00 S ATOM 0 H CYS A 25 6.612 1.508 2.080 1.00 0.00 H new ATOM 0 HA CYS A 25 6.259 -0.084 -0.227 1.00 0.00 H new ATOM 0 HB2 CYS A 25 6.770 2.397 -0.060 1.00 0.00 H new ATOM 0 HB3 CYS A 25 8.389 1.996 0.477 1.00 0.00 H new ATOM 0 HG CYS A 25 8.508 2.581 -2.310 1.00 0.00 H new ATOM 376 N ASP A 26 9.145 -0.650 1.304 1.00 0.00 N ATOM 377 CA ASP A 26 10.296 -1.562 1.374 1.00 0.00 C ATOM 378 C ASP A 26 9.920 -2.976 1.852 1.00 0.00 C ATOM 379 O ASP A 26 10.420 -3.959 1.301 1.00 0.00 O ATOM 380 CB ASP A 26 11.394 -0.980 2.281 1.00 0.00 C ATOM 381 CG ASP A 26 12.298 0.062 1.590 1.00 0.00 C ATOM 382 OD1 ASP A 26 11.883 0.724 0.609 1.00 0.00 O ATOM 383 OD2 ASP A 26 13.465 0.209 2.028 1.00 0.00 O ATOM 0 H ASP A 26 9.190 0.108 1.985 1.00 0.00 H new ATOM 0 HA ASP A 26 10.671 -1.658 0.355 1.00 0.00 H new ATOM 0 HB2 ASP A 26 10.925 -0.518 3.150 1.00 0.00 H new ATOM 0 HB3 ASP A 26 12.015 -1.796 2.650 1.00 0.00 H new ATOM 388 N TRP A 27 9.034 -3.109 2.850 1.00 0.00 N ATOM 389 CA TRP A 27 8.600 -4.418 3.354 1.00 0.00 C ATOM 390 C TRP A 27 7.900 -5.250 2.274 1.00 0.00 C ATOM 391 O TRP A 27 8.192 -6.437 2.133 1.00 0.00 O ATOM 392 CB TRP A 27 7.699 -4.264 4.587 1.00 0.00 C ATOM 393 CG TRP A 27 7.228 -5.576 5.138 1.00 0.00 C ATOM 394 CD1 TRP A 27 7.895 -6.332 6.040 1.00 0.00 C ATOM 395 CD2 TRP A 27 6.061 -6.359 4.739 1.00 0.00 C ATOM 396 NE1 TRP A 27 7.236 -7.536 6.207 1.00 0.00 N ATOM 397 CE2 TRP A 27 6.133 -7.627 5.386 1.00 0.00 C ATOM 398 CE3 TRP A 27 4.980 -6.147 3.853 1.00 0.00 C ATOM 399 CZ2 TRP A 27 5.215 -8.654 5.122 1.00 0.00 C ATOM 400 CZ3 TRP A 27 4.034 -7.159 3.604 1.00 0.00 C ATOM 401 CH2 TRP A 27 4.164 -8.418 4.214 1.00 0.00 C ATOM 0 H TRP A 27 8.601 -2.318 3.327 1.00 0.00 H new ATOM 0 HA TRP A 27 9.500 -4.958 3.648 1.00 0.00 H new ATOM 0 HB2 TRP A 27 8.243 -3.725 5.363 1.00 0.00 H new ATOM 0 HB3 TRP A 27 6.834 -3.656 4.324 1.00 0.00 H new ATOM 0 HD1 TRP A 27 8.801 -6.041 6.550 1.00 0.00 H new ATOM 0 HE1 TRP A 27 7.530 -8.266 6.857 1.00 0.00 H new ATOM 0 HE3 TRP A 27 4.878 -5.192 3.359 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 5.313 -9.613 5.608 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 3.204 -6.967 2.941 1.00 0.00 H new ATOM 0 HH2 TRP A 27 3.459 -9.204 3.987 1.00 0.00 H new ATOM 412 N LEU A 28 7.021 -4.636 1.471 1.00 0.00 N ATOM 413 CA LEU A 28 6.309 -5.307 0.372 1.00 0.00 C ATOM 414 C LEU A 28 7.256 -5.955 -0.657 1.00 0.00 C ATOM 415 O LEU A 28 6.911 -6.988 -1.238 1.00 0.00 O ATOM 416 CB LEU A 28 5.358 -4.296 -0.298 1.00 0.00 C ATOM 417 CG LEU A 28 4.040 -4.051 0.464 1.00 0.00 C ATOM 418 CD1 LEU A 28 3.320 -2.826 -0.105 1.00 0.00 C ATOM 419 CD2 LEU A 28 3.091 -5.247 0.353 1.00 0.00 C ATOM 0 H LEU A 28 6.781 -3.649 1.566 1.00 0.00 H new ATOM 0 HA LEU A 28 5.735 -6.131 0.796 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.880 -3.346 -0.410 1.00 0.00 H new ATOM 0 HB3 LEU A 28 5.122 -4.650 -1.302 1.00 0.00 H new ATOM 0 HG LEU A 28 4.303 -3.895 1.510 1.00 0.00 H new ATOM 0 HD11 LEU A 28 2.391 -2.664 0.441 1.00 0.00 H new ATOM 0 HD12 LEU A 28 3.959 -1.949 -0.003 1.00 0.00 H new ATOM 0 HD13 LEU A 28 3.097 -2.992 -1.159 1.00 0.00 H new ATOM 0 HD21 LEU A 28 2.174 -5.036 0.903 1.00 0.00 H new ATOM 0 HD22 LEU A 28 2.853 -5.426 -0.695 1.00 0.00 H new ATOM 0 HD23 LEU A 28 3.570 -6.132 0.772 1.00 0.00 H new ATOM 431 N ARG A 29 8.468 -5.408 -0.847 1.00 0.00 N ATOM 432 CA ARG A 29 9.535 -6.032 -1.654 1.00 0.00 C ATOM 433 C ARG A 29 10.001 -7.350 -1.021 1.00 0.00 C ATOM 434 O ARG A 29 9.892 -8.409 -1.641 1.00 0.00 O ATOM 435 CB ARG A 29 10.736 -5.083 -1.865 1.00 0.00 C ATOM 436 CG ARG A 29 10.420 -3.626 -2.231 1.00 0.00 C ATOM 437 CD ARG A 29 9.474 -3.464 -3.425 1.00 0.00 C ATOM 438 NE ARG A 29 9.445 -2.059 -3.880 1.00 0.00 N ATOM 439 CZ ARG A 29 10.240 -1.491 -4.769 1.00 0.00 C ATOM 440 NH1 ARG A 29 11.158 -2.160 -5.409 1.00 0.00 N ATOM 441 NH2 ARG A 29 10.131 -0.223 -5.039 1.00 0.00 N ATOM 0 H ARG A 29 8.739 -4.512 -0.442 1.00 0.00 H new ATOM 0 HA ARG A 29 9.108 -6.244 -2.634 1.00 0.00 H new ATOM 0 HB2 ARG A 29 11.330 -5.081 -0.951 1.00 0.00 H new ATOM 0 HB3 ARG A 29 11.363 -5.501 -2.652 1.00 0.00 H new ATOM 0 HG2 ARG A 29 9.979 -3.134 -1.364 1.00 0.00 H new ATOM 0 HG3 ARG A 29 11.354 -3.109 -2.450 1.00 0.00 H new ATOM 0 HD2 ARG A 29 9.797 -4.110 -4.242 1.00 0.00 H new ATOM 0 HD3 ARG A 29 8.470 -3.782 -3.146 1.00 0.00 H new ATOM 0 HE ARG A 29 8.732 -1.461 -3.461 1.00 0.00 H new ATOM 0 HH11 ARG A 29 11.281 -3.157 -5.230 1.00 0.00 H new ATOM 0 HH12 ARG A 29 11.753 -1.687 -6.089 1.00 0.00 H new ATOM 0 HH21 ARG A 29 9.427 0.341 -4.563 1.00 0.00 H new ATOM 0 HH22 ARG A 29 10.749 0.207 -5.727 1.00 0.00 H new ATOM 455 N ALA A 30 10.485 -7.287 0.222 1.00 0.00 N ATOM 456 CA ALA A 30 10.994 -8.427 0.990 1.00 0.00 C ATOM 457 C ALA A 30 9.936 -9.525 1.243 1.00 0.00 C ATOM 458 O ALA A 30 10.271 -10.710 1.315 1.00 0.00 O ATOM 459 CB ALA A 30 11.564 -7.891 2.311 1.00 0.00 C ATOM 0 H ALA A 30 10.535 -6.410 0.740 1.00 0.00 H new ATOM 0 HA ALA A 30 11.770 -8.917 0.402 1.00 0.00 H new ATOM 0 HB1 ALA A 30 11.951 -8.720 2.904 1.00 0.00 H new ATOM 0 HB2 ALA A 30 12.370 -7.188 2.101 1.00 0.00 H new ATOM 0 HB3 ALA A 30 10.776 -7.383 2.868 1.00 0.00 H new ATOM 465 N ALA A 31 8.658 -9.144 1.329 1.00 0.00 N ATOM 466 CA ALA A 31 7.502 -10.031 1.458 1.00 0.00 C ATOM 467 C ALA A 31 7.228 -10.914 0.222 1.00 0.00 C ATOM 468 O ALA A 31 6.457 -11.874 0.313 1.00 0.00 O ATOM 469 CB ALA A 31 6.287 -9.148 1.744 1.00 0.00 C ATOM 0 H ALA A 31 8.390 -8.160 1.309 1.00 0.00 H new ATOM 0 HA ALA A 31 7.711 -10.734 2.264 1.00 0.00 H new ATOM 0 HB1 ALA A 31 5.400 -9.773 1.848 1.00 0.00 H new ATOM 0 HB2 ALA A 31 6.450 -8.593 2.668 1.00 0.00 H new ATOM 0 HB3 ALA A 31 6.144 -8.448 0.921 1.00 0.00 H new ATOM 475 N GLY A 32 7.833 -10.603 -0.931 1.00 0.00 N ATOM 476 CA GLY A 32 7.623 -11.314 -2.197 1.00 0.00 C ATOM 477 C GLY A 32 6.468 -10.769 -3.051 1.00 0.00 C ATOM 478 O GLY A 32 6.083 -11.421 -4.025 1.00 0.00 O ATOM 0 H GLY A 32 8.497 -9.833 -1.011 1.00 0.00 H new ATOM 0 HA2 GLY A 32 8.542 -11.269 -2.781 1.00 0.00 H new ATOM 0 HA3 GLY A 32 7.434 -12.366 -1.981 1.00 0.00 H new ATOM 482 N PHE A 33 5.922 -9.589 -2.720 1.00 0.00 N ATOM 483 CA PHE A 33 4.831 -8.932 -3.455 1.00 0.00 C ATOM 484 C PHE A 33 5.167 -7.463 -3.816 1.00 0.00 C ATOM 485 O PHE A 33 4.459 -6.537 -3.400 1.00 0.00 O ATOM 486 CB PHE A 33 3.517 -9.069 -2.662 1.00 0.00 C ATOM 487 CG PHE A 33 3.114 -10.484 -2.284 1.00 0.00 C ATOM 488 CD1 PHE A 33 2.647 -11.371 -3.274 1.00 0.00 C ATOM 489 CD2 PHE A 33 3.180 -10.908 -0.942 1.00 0.00 C ATOM 490 CE1 PHE A 33 2.252 -12.674 -2.923 1.00 0.00 C ATOM 491 CE2 PHE A 33 2.783 -12.213 -0.593 1.00 0.00 C ATOM 492 CZ PHE A 33 2.318 -13.096 -1.584 1.00 0.00 C ATOM 0 H PHE A 33 6.236 -9.051 -1.912 1.00 0.00 H new ATOM 0 HA PHE A 33 4.701 -9.437 -4.412 1.00 0.00 H new ATOM 0 HB2 PHE A 33 3.604 -8.480 -1.749 1.00 0.00 H new ATOM 0 HB3 PHE A 33 2.713 -8.628 -3.250 1.00 0.00 H new ATOM 0 HD1 PHE A 33 2.592 -11.050 -4.304 1.00 0.00 H new ATOM 0 HD2 PHE A 33 3.536 -10.231 -0.180 1.00 0.00 H new ATOM 0 HE1 PHE A 33 1.897 -13.353 -3.685 1.00 0.00 H new ATOM 0 HE2 PHE A 33 2.836 -12.536 0.436 1.00 0.00 H new ATOM 0 HZ PHE A 33 2.012 -14.097 -1.317 1.00 0.00 H new ATOM 502 N PRO A 34 6.226 -7.215 -4.621 1.00 0.00 N ATOM 503 CA PRO A 34 6.678 -5.862 -4.969 1.00 0.00 C ATOM 504 C PRO A 34 5.702 -5.092 -5.876 1.00 0.00 C ATOM 505 O PRO A 34 5.781 -3.866 -5.956 1.00 0.00 O ATOM 506 CB PRO A 34 8.036 -6.061 -5.656 1.00 0.00 C ATOM 507 CG PRO A 34 7.914 -7.445 -6.289 1.00 0.00 C ATOM 508 CD PRO A 34 7.086 -8.206 -5.256 1.00 0.00 C ATOM 0 HA PRO A 34 6.742 -5.245 -4.073 1.00 0.00 H new ATOM 0 HB2 PRO A 34 8.224 -5.292 -6.405 1.00 0.00 H new ATOM 0 HB3 PRO A 34 8.858 -6.017 -4.941 1.00 0.00 H new ATOM 0 HG2 PRO A 34 7.418 -7.406 -7.259 1.00 0.00 H new ATOM 0 HG3 PRO A 34 8.889 -7.906 -6.448 1.00 0.00 H new ATOM 0 HD2 PRO A 34 6.495 -8.989 -5.730 1.00 0.00 H new ATOM 0 HD3 PRO A 34 7.729 -8.692 -4.522 1.00 0.00 H new ATOM 516 N GLN A 35 4.757 -5.784 -6.527 1.00 0.00 N ATOM 517 CA GLN A 35 3.697 -5.192 -7.350 1.00 0.00 C ATOM 518 C GLN A 35 2.897 -4.133 -6.577 1.00 0.00 C ATOM 519 O GLN A 35 2.727 -3.015 -7.063 1.00 0.00 O ATOM 520 CB GLN A 35 2.784 -6.314 -7.881 1.00 0.00 C ATOM 521 CG GLN A 35 1.697 -5.791 -8.834 1.00 0.00 C ATOM 522 CD GLN A 35 0.795 -6.921 -9.328 1.00 0.00 C ATOM 523 OE1 GLN A 35 1.060 -7.577 -10.328 1.00 0.00 O ATOM 524 NE2 GLN A 35 -0.296 -7.202 -8.647 1.00 0.00 N ATOM 0 H GLN A 35 4.709 -6.802 -6.493 1.00 0.00 H new ATOM 0 HA GLN A 35 4.155 -4.674 -8.193 1.00 0.00 H new ATOM 0 HB2 GLN A 35 3.391 -7.056 -8.400 1.00 0.00 H new ATOM 0 HB3 GLN A 35 2.311 -6.821 -7.040 1.00 0.00 H new ATOM 0 HG2 GLN A 35 1.094 -5.040 -8.323 1.00 0.00 H new ATOM 0 HG3 GLN A 35 2.165 -5.299 -9.686 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -0.529 -6.664 -7.812 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -0.908 -7.958 -8.954 1.00 0.00 H new ATOM 533 N TYR A 36 2.436 -4.453 -5.362 1.00 0.00 N ATOM 534 CA TYR A 36 1.687 -3.514 -4.521 1.00 0.00 C ATOM 535 C TYR A 36 2.468 -2.213 -4.294 1.00 0.00 C ATOM 536 O TYR A 36 1.933 -1.135 -4.538 1.00 0.00 O ATOM 537 CB TYR A 36 1.306 -4.175 -3.192 1.00 0.00 C ATOM 538 CG TYR A 36 0.328 -5.330 -3.315 1.00 0.00 C ATOM 539 CD1 TYR A 36 -0.983 -5.109 -3.780 1.00 0.00 C ATOM 540 CD2 TYR A 36 0.731 -6.630 -2.954 1.00 0.00 C ATOM 541 CE1 TYR A 36 -1.884 -6.187 -3.897 1.00 0.00 C ATOM 542 CE2 TYR A 36 -0.161 -7.714 -3.077 1.00 0.00 C ATOM 543 CZ TYR A 36 -1.475 -7.493 -3.549 1.00 0.00 C ATOM 544 OH TYR A 36 -2.352 -8.529 -3.665 1.00 0.00 O ATOM 0 H TYR A 36 2.572 -5.369 -4.935 1.00 0.00 H new ATOM 0 HA TYR A 36 0.770 -3.248 -5.046 1.00 0.00 H new ATOM 0 HB2 TYR A 36 2.214 -4.535 -2.708 1.00 0.00 H new ATOM 0 HB3 TYR A 36 0.874 -3.419 -2.537 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -1.299 -4.111 -4.048 1.00 0.00 H new ATOM 0 HD2 TYR A 36 1.730 -6.797 -2.580 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -2.889 -6.014 -4.253 1.00 0.00 H new ATOM 0 HE2 TYR A 36 0.158 -8.711 -2.811 1.00 0.00 H new ATOM 0 HH TYR A 36 -1.915 -9.361 -3.387 1.00 0.00 H new ATOM 554 N ALA A 37 3.746 -2.298 -3.907 1.00 0.00 N ATOM 555 CA ALA A 37 4.629 -1.141 -3.735 1.00 0.00 C ATOM 556 C ALA A 37 4.827 -0.325 -5.029 1.00 0.00 C ATOM 557 O ALA A 37 4.752 0.903 -4.997 1.00 0.00 O ATOM 558 CB ALA A 37 5.967 -1.628 -3.173 1.00 0.00 C ATOM 0 H ALA A 37 4.202 -3.187 -3.702 1.00 0.00 H new ATOM 0 HA ALA A 37 4.154 -0.454 -3.035 1.00 0.00 H new ATOM 0 HB1 ALA A 37 6.636 -0.778 -3.039 1.00 0.00 H new ATOM 0 HB2 ALA A 37 5.802 -2.115 -2.212 1.00 0.00 H new ATOM 0 HB3 ALA A 37 6.417 -2.338 -3.867 1.00 0.00 H new ATOM 564 N GLN A 38 5.037 -0.981 -6.177 1.00 0.00 N ATOM 565 CA GLN A 38 5.130 -0.321 -7.492 1.00 0.00 C ATOM 566 C GLN A 38 3.870 0.493 -7.853 1.00 0.00 C ATOM 567 O GLN A 38 3.970 1.540 -8.498 1.00 0.00 O ATOM 568 CB GLN A 38 5.423 -1.372 -8.577 1.00 0.00 C ATOM 569 CG GLN A 38 6.911 -1.747 -8.652 1.00 0.00 C ATOM 570 CD GLN A 38 7.774 -0.633 -9.253 1.00 0.00 C ATOM 571 OE1 GLN A 38 7.457 -0.029 -10.271 1.00 0.00 O ATOM 572 NE2 GLN A 38 8.900 -0.306 -8.656 1.00 0.00 N ATOM 0 H GLN A 38 5.149 -1.994 -6.223 1.00 0.00 H new ATOM 0 HA GLN A 38 5.949 0.396 -7.436 1.00 0.00 H new ATOM 0 HB2 GLN A 38 4.836 -2.268 -8.377 1.00 0.00 H new ATOM 0 HB3 GLN A 38 5.100 -0.989 -9.545 1.00 0.00 H new ATOM 0 HG2 GLN A 38 7.273 -1.981 -7.651 1.00 0.00 H new ATOM 0 HG3 GLN A 38 7.024 -2.651 -9.251 1.00 0.00 H new ATOM 0 HE21 GLN A 38 9.187 -0.793 -7.807 1.00 0.00 H new ATOM 0 HE22 GLN A 38 9.486 0.435 -9.042 1.00 0.00 H new ATOM 581 N LEU A 39 2.690 0.057 -7.402 1.00 0.00 N ATOM 582 CA LEU A 39 1.400 0.737 -7.582 1.00 0.00 C ATOM 583 C LEU A 39 1.197 1.976 -6.671 1.00 0.00 C ATOM 584 O LEU A 39 0.174 2.654 -6.801 1.00 0.00 O ATOM 585 CB LEU A 39 0.277 -0.319 -7.436 1.00 0.00 C ATOM 586 CG LEU A 39 -0.184 -0.938 -8.774 1.00 0.00 C ATOM 587 CD1 LEU A 39 0.914 -1.657 -9.562 1.00 0.00 C ATOM 588 CD2 LEU A 39 -1.294 -1.960 -8.509 1.00 0.00 C ATOM 0 H LEU A 39 2.602 -0.815 -6.880 1.00 0.00 H new ATOM 0 HA LEU A 39 1.373 1.168 -8.583 1.00 0.00 H new ATOM 0 HB2 LEU A 39 0.626 -1.117 -6.780 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -0.581 0.143 -6.947 1.00 0.00 H new ATOM 0 HG LEU A 39 -0.518 -0.093 -9.376 1.00 0.00 H new ATOM 0 HD11 LEU A 39 0.496 -2.058 -10.485 1.00 0.00 H new ATOM 0 HD12 LEU A 39 1.711 -0.953 -9.801 1.00 0.00 H new ATOM 0 HD13 LEU A 39 1.318 -2.473 -8.962 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -1.619 -2.397 -9.453 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -0.916 -2.747 -7.856 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -2.138 -1.464 -8.029 1.00 0.00 H new ATOM 600 N TYR A 40 2.148 2.319 -5.785 1.00 0.00 N ATOM 601 CA TYR A 40 2.090 3.507 -4.915 1.00 0.00 C ATOM 602 C TYR A 40 2.020 4.824 -5.703 1.00 0.00 C ATOM 603 O TYR A 40 1.063 5.583 -5.560 1.00 0.00 O ATOM 604 CB TYR A 40 3.284 3.535 -3.940 1.00 0.00 C ATOM 605 CG TYR A 40 3.336 4.742 -3.012 1.00 0.00 C ATOM 606 CD1 TYR A 40 2.166 5.230 -2.389 1.00 0.00 C ATOM 607 CD2 TYR A 40 4.569 5.383 -2.774 1.00 0.00 C ATOM 608 CE1 TYR A 40 2.221 6.374 -1.569 1.00 0.00 C ATOM 609 CE2 TYR A 40 4.631 6.514 -1.935 1.00 0.00 C ATOM 610 CZ TYR A 40 3.456 7.019 -1.338 1.00 0.00 C ATOM 611 OH TYR A 40 3.524 8.124 -0.544 1.00 0.00 O ATOM 0 H TYR A 40 2.995 1.767 -5.651 1.00 0.00 H new ATOM 0 HA TYR A 40 1.163 3.424 -4.347 1.00 0.00 H new ATOM 0 HB2 TYR A 40 3.257 2.631 -3.332 1.00 0.00 H new ATOM 0 HB3 TYR A 40 4.207 3.503 -4.520 1.00 0.00 H new ATOM 0 HD1 TYR A 40 1.225 4.723 -2.542 1.00 0.00 H new ATOM 0 HD2 TYR A 40 5.469 5.006 -3.236 1.00 0.00 H new ATOM 0 HE1 TYR A 40 1.319 6.758 -1.117 1.00 0.00 H new ATOM 0 HE2 TYR A 40 5.580 6.995 -1.749 1.00 0.00 H new ATOM 0 HH TYR A 40 4.452 8.435 -0.496 1.00 0.00 H new ATOM 621 N GLU A 41 3.019 5.099 -6.551 1.00 0.00 N ATOM 622 CA GLU A 41 3.089 6.340 -7.345 1.00 0.00 C ATOM 623 C GLU A 41 1.950 6.459 -8.377 1.00 0.00 C ATOM 624 O GLU A 41 1.592 7.565 -8.784 1.00 0.00 O ATOM 625 CB GLU A 41 4.448 6.444 -8.055 1.00 0.00 C ATOM 626 CG GLU A 41 5.613 6.623 -7.073 1.00 0.00 C ATOM 627 CD GLU A 41 6.933 6.878 -7.830 1.00 0.00 C ATOM 628 OE1 GLU A 41 7.640 5.901 -8.177 1.00 0.00 O ATOM 629 OE2 GLU A 41 7.275 8.060 -8.081 1.00 0.00 O ATOM 0 H GLU A 41 3.805 4.468 -6.709 1.00 0.00 H new ATOM 0 HA GLU A 41 2.973 7.165 -6.642 1.00 0.00 H new ATOM 0 HB2 GLU A 41 4.613 5.545 -8.649 1.00 0.00 H new ATOM 0 HB3 GLU A 41 4.429 7.285 -8.748 1.00 0.00 H new ATOM 0 HG2 GLU A 41 5.405 7.458 -6.404 1.00 0.00 H new ATOM 0 HG3 GLU A 41 5.711 5.733 -6.452 1.00 0.00 H new ATOM 636 N ASP A 42 1.343 5.334 -8.770 1.00 0.00 N ATOM 637 CA ASP A 42 0.157 5.278 -9.635 1.00 0.00 C ATOM 638 C ASP A 42 -1.167 5.547 -8.878 1.00 0.00 C ATOM 639 O ASP A 42 -2.235 5.608 -9.489 1.00 0.00 O ATOM 640 CB ASP A 42 0.127 3.917 -10.352 1.00 0.00 C ATOM 641 CG ASP A 42 -0.513 4.020 -11.750 1.00 0.00 C ATOM 642 OD1 ASP A 42 0.052 4.729 -12.619 1.00 0.00 O ATOM 643 OD2 ASP A 42 -1.551 3.367 -12.007 1.00 0.00 O ATOM 0 H ASP A 42 1.672 4.411 -8.488 1.00 0.00 H new ATOM 0 HA ASP A 42 0.237 6.082 -10.366 1.00 0.00 H new ATOM 0 HB2 ASP A 42 1.143 3.533 -10.445 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -0.431 3.201 -9.749 1.00 0.00 H new ATOM 648 N SER A 43 -1.110 5.720 -7.548 1.00 0.00 N ATOM 649 CA SER A 43 -2.242 5.891 -6.620 1.00 0.00 C ATOM 650 C SER A 43 -3.244 4.716 -6.640 1.00 0.00 C ATOM 651 O SER A 43 -4.445 4.878 -6.418 1.00 0.00 O ATOM 652 CB SER A 43 -2.890 7.271 -6.831 1.00 0.00 C ATOM 653 OG SER A 43 -3.528 7.733 -5.649 1.00 0.00 O ATOM 0 H SER A 43 -0.215 5.746 -7.060 1.00 0.00 H new ATOM 0 HA SER A 43 -1.849 5.865 -5.604 1.00 0.00 H new ATOM 0 HB2 SER A 43 -2.129 7.988 -7.139 1.00 0.00 H new ATOM 0 HB3 SER A 43 -3.618 7.212 -7.640 1.00 0.00 H new ATOM 0 HG SER A 43 -3.928 8.612 -5.815 1.00 0.00 H new ATOM 659 N GLN A 44 -2.746 3.504 -6.910 1.00 0.00 N ATOM 660 CA GLN A 44 -3.516 2.255 -7.035 1.00 0.00 C ATOM 661 C GLN A 44 -3.490 1.390 -5.753 1.00 0.00 C ATOM 662 O GLN A 44 -3.828 0.209 -5.800 1.00 0.00 O ATOM 663 CB GLN A 44 -3.016 1.487 -8.275 1.00 0.00 C ATOM 664 CG GLN A 44 -3.466 2.100 -9.610 1.00 0.00 C ATOM 665 CD GLN A 44 -4.947 1.882 -9.921 1.00 0.00 C ATOM 666 OE1 GLN A 44 -5.483 0.783 -9.836 1.00 0.00 O ATOM 667 NE2 GLN A 44 -5.674 2.908 -10.310 1.00 0.00 N ATOM 0 H GLN A 44 -1.747 3.357 -7.055 1.00 0.00 H new ATOM 0 HA GLN A 44 -4.567 2.510 -7.168 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -1.927 1.450 -8.252 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -3.371 0.458 -8.221 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -3.261 3.170 -9.595 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -2.868 1.672 -10.415 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -5.251 3.833 -10.388 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -6.661 2.778 -10.533 1.00 0.00 H new ATOM 676 N PHE A 45 -3.099 1.945 -4.599 1.00 0.00 N ATOM 677 CA PHE A 45 -3.219 1.289 -3.284 1.00 0.00 C ATOM 678 C PHE A 45 -4.676 0.926 -2.899 1.00 0.00 C ATOM 679 O PHE A 45 -4.933 -0.250 -2.627 1.00 0.00 O ATOM 680 CB PHE A 45 -2.520 2.126 -2.195 1.00 0.00 C ATOM 681 CG PHE A 45 -1.111 1.664 -1.870 1.00 0.00 C ATOM 682 CD1 PHE A 45 -0.152 1.521 -2.888 1.00 0.00 C ATOM 683 CD2 PHE A 45 -0.762 1.346 -0.544 1.00 0.00 C ATOM 684 CE1 PHE A 45 1.138 1.062 -2.578 1.00 0.00 C ATOM 685 CE2 PHE A 45 0.528 0.870 -0.241 1.00 0.00 C ATOM 686 CZ PHE A 45 1.481 0.725 -1.260 1.00 0.00 C ATOM 0 H PHE A 45 -2.684 2.875 -4.548 1.00 0.00 H new ATOM 0 HA PHE A 45 -2.705 0.331 -3.364 1.00 0.00 H new ATOM 0 HB2 PHE A 45 -2.485 3.167 -2.518 1.00 0.00 H new ATOM 0 HB3 PHE A 45 -3.120 2.095 -1.286 1.00 0.00 H new ATOM 0 HD1 PHE A 45 -0.408 1.764 -3.909 1.00 0.00 H new ATOM 0 HD2 PHE A 45 -1.488 1.468 0.246 1.00 0.00 H new ATOM 0 HE1 PHE A 45 1.874 0.967 -3.362 1.00 0.00 H new ATOM 0 HE2 PHE A 45 0.784 0.616 0.777 1.00 0.00 H new ATOM 0 HZ PHE A 45 2.470 0.357 -1.032 1.00 0.00 H new ATOM 696 N PRO A 46 -5.639 1.875 -2.855 1.00 0.00 N ATOM 697 CA PRO A 46 -7.039 1.581 -2.526 1.00 0.00 C ATOM 698 C PRO A 46 -7.782 0.866 -3.674 1.00 0.00 C ATOM 699 O PRO A 46 -8.489 1.494 -4.467 1.00 0.00 O ATOM 700 CB PRO A 46 -7.666 2.932 -2.155 1.00 0.00 C ATOM 701 CG PRO A 46 -6.839 3.946 -2.943 1.00 0.00 C ATOM 702 CD PRO A 46 -5.448 3.318 -2.974 1.00 0.00 C ATOM 0 HA PRO A 46 -7.112 0.877 -1.697 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -8.719 2.974 -2.432 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -7.611 3.118 -1.082 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -7.236 4.095 -3.947 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -6.829 4.921 -2.457 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -4.932 3.565 -3.902 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -4.834 3.696 -2.157 1.00 0.00 H new ATOM 710 N ILE A 47 -7.644 -0.464 -3.748 1.00 0.00 N ATOM 711 CA ILE A 47 -8.328 -1.345 -4.716 1.00 0.00 C ATOM 712 C ILE A 47 -8.993 -2.551 -4.029 1.00 0.00 C ATOM 713 O ILE A 47 -8.604 -3.703 -4.220 1.00 0.00 O ATOM 714 CB ILE A 47 -7.396 -1.757 -5.882 1.00 0.00 C ATOM 715 CG1 ILE A 47 -6.075 -2.420 -5.415 1.00 0.00 C ATOM 716 CG2 ILE A 47 -7.108 -0.544 -6.784 1.00 0.00 C ATOM 717 CD1 ILE A 47 -5.476 -3.344 -6.480 1.00 0.00 C ATOM 0 H ILE A 47 -7.032 -0.979 -3.115 1.00 0.00 H new ATOM 0 HA ILE A 47 -9.137 -0.766 -5.162 1.00 0.00 H new ATOM 0 HB ILE A 47 -7.928 -2.519 -6.451 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -5.352 -1.644 -5.163 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -6.260 -2.991 -4.505 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -6.452 -0.845 -7.600 1.00 0.00 H new ATOM 0 HG22 ILE A 47 -8.044 -0.164 -7.192 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -6.624 0.238 -6.199 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -4.552 -3.783 -6.103 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -6.186 -4.137 -6.714 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -5.263 -2.770 -7.382 1.00 0.00 H new ATOM 729 N ASN A 48 -10.025 -2.279 -3.221 1.00 0.00 N ATOM 730 CA ASN A 48 -10.765 -3.270 -2.425 1.00 0.00 C ATOM 731 C ASN A 48 -9.822 -4.187 -1.610 1.00 0.00 C ATOM 732 O ASN A 48 -9.789 -5.409 -1.780 1.00 0.00 O ATOM 733 CB ASN A 48 -11.747 -4.015 -3.355 1.00 0.00 C ATOM 734 CG ASN A 48 -12.759 -4.885 -2.625 1.00 0.00 C ATOM 735 OD1 ASN A 48 -12.829 -4.947 -1.403 1.00 0.00 O ATOM 736 ND2 ASN A 48 -13.593 -5.579 -3.364 1.00 0.00 N ATOM 0 H ASN A 48 -10.381 -1.331 -3.098 1.00 0.00 H new ATOM 0 HA ASN A 48 -11.358 -2.771 -1.658 1.00 0.00 H new ATOM 0 HB2 ASN A 48 -12.283 -3.283 -3.960 1.00 0.00 H new ATOM 0 HB3 ASN A 48 -11.176 -4.640 -4.042 1.00 0.00 H new ATOM 0 HD21 ASN A 48 -14.298 -6.169 -2.921 1.00 0.00 H new ATOM 0 HD22 ASN A 48 -13.536 -5.529 -4.381 1.00 0.00 H new ATOM 743 N ILE A 49 -9.034 -3.575 -0.715 1.00 0.00 N ATOM 744 CA ILE A 49 -8.015 -4.251 0.114 1.00 0.00 C ATOM 745 C ILE A 49 -8.631 -5.414 0.916 1.00 0.00 C ATOM 746 O ILE A 49 -8.021 -6.475 1.049 1.00 0.00 O ATOM 747 CB ILE A 49 -7.282 -3.231 1.025 1.00 0.00 C ATOM 748 CG1 ILE A 49 -6.560 -2.149 0.180 1.00 0.00 C ATOM 749 CG2 ILE A 49 -6.261 -3.937 1.942 1.00 0.00 C ATOM 750 CD1 ILE A 49 -6.150 -0.906 0.982 1.00 0.00 C ATOM 0 H ILE A 49 -9.085 -2.571 -0.540 1.00 0.00 H new ATOM 0 HA ILE A 49 -7.267 -4.688 -0.548 1.00 0.00 H new ATOM 0 HB ILE A 49 -8.038 -2.749 1.646 1.00 0.00 H new ATOM 0 HG12 ILE A 49 -5.670 -2.588 -0.271 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -7.214 -1.843 -0.637 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -5.763 -3.198 2.569 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -6.778 -4.659 2.574 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -5.520 -4.454 1.332 1.00 0.00 H new ATOM 0 HD11 ILE A 49 -5.651 -0.196 0.323 1.00 0.00 H new ATOM 0 HD12 ILE A 49 -7.037 -0.441 1.411 1.00 0.00 H new ATOM 0 HD13 ILE A 49 -5.470 -1.197 1.782 1.00 0.00 H new ATOM 762 N VAL A 50 -9.872 -5.243 1.391 1.00 0.00 N ATOM 763 CA VAL A 50 -10.655 -6.244 2.137 1.00 0.00 C ATOM 764 C VAL A 50 -10.875 -7.542 1.340 1.00 0.00 C ATOM 765 O VAL A 50 -10.840 -8.628 1.919 1.00 0.00 O ATOM 766 CB VAL A 50 -11.996 -5.652 2.622 1.00 0.00 C ATOM 767 CG1 VAL A 50 -12.742 -6.615 3.555 1.00 0.00 C ATOM 768 CG2 VAL A 50 -11.782 -4.346 3.407 1.00 0.00 C ATOM 0 H VAL A 50 -10.381 -4.368 1.262 1.00 0.00 H new ATOM 0 HA VAL A 50 -10.063 -6.514 3.012 1.00 0.00 H new ATOM 0 HB VAL A 50 -12.581 -5.470 1.720 1.00 0.00 H new ATOM 0 HG11 VAL A 50 -13.680 -6.160 3.873 1.00 0.00 H new ATOM 0 HG12 VAL A 50 -12.951 -7.545 3.026 1.00 0.00 H new ATOM 0 HG13 VAL A 50 -12.126 -6.825 4.429 1.00 0.00 H new ATOM 0 HG21 VAL A 50 -12.746 -3.956 3.734 1.00 0.00 H new ATOM 0 HG22 VAL A 50 -11.156 -4.543 4.277 1.00 0.00 H new ATOM 0 HG23 VAL A 50 -11.292 -3.613 2.767 1.00 0.00 H new ATOM 969 N LEU A 63 1.310 -13.792 6.135 1.00 0.00 N ATOM 970 CA LEU A 63 1.653 -12.676 5.233 1.00 0.00 C ATOM 971 C LEU A 63 0.474 -11.712 4.981 1.00 0.00 C ATOM 972 O LEU A 63 0.689 -10.568 4.577 1.00 0.00 O ATOM 973 CB LEU A 63 2.172 -13.253 3.893 1.00 0.00 C ATOM 974 CG LEU A 63 3.699 -13.401 3.757 1.00 0.00 C ATOM 975 CD1 LEU A 63 4.379 -12.042 3.588 1.00 0.00 C ATOM 976 CD2 LEU A 63 4.351 -14.129 4.934 1.00 0.00 C ATOM 0 HA LEU A 63 2.427 -12.085 5.722 1.00 0.00 H new ATOM 0 HB2 LEU A 63 1.719 -14.233 3.745 1.00 0.00 H new ATOM 0 HB3 LEU A 63 1.817 -12.613 3.085 1.00 0.00 H new ATOM 0 HG LEU A 63 3.843 -14.009 2.864 1.00 0.00 H new ATOM 0 HD11 LEU A 63 5.456 -12.183 3.495 1.00 0.00 H new ATOM 0 HD12 LEU A 63 3.998 -11.554 2.691 1.00 0.00 H new ATOM 0 HD13 LEU A 63 4.168 -11.419 4.457 1.00 0.00 H new ATOM 0 HD21 LEU A 63 5.426 -14.196 4.770 1.00 0.00 H new ATOM 0 HD22 LEU A 63 4.158 -13.578 5.854 1.00 0.00 H new ATOM 0 HD23 LEU A 63 3.933 -15.132 5.018 1.00 0.00 H new ATOM 988 N VAL A 64 -0.768 -12.146 5.220 1.00 0.00 N ATOM 989 CA VAL A 64 -1.996 -11.374 4.947 1.00 0.00 C ATOM 990 C VAL A 64 -2.209 -10.235 5.958 1.00 0.00 C ATOM 991 O VAL A 64 -2.686 -9.159 5.593 1.00 0.00 O ATOM 992 CB VAL A 64 -3.213 -12.320 4.896 1.00 0.00 C ATOM 993 CG1 VAL A 64 -4.516 -11.573 4.650 1.00 0.00 C ATOM 994 CG2 VAL A 64 -3.058 -13.353 3.765 1.00 0.00 C ATOM 0 H VAL A 64 -0.957 -13.066 5.618 1.00 0.00 H new ATOM 0 HA VAL A 64 -1.881 -10.898 3.973 1.00 0.00 H new ATOM 0 HB VAL A 64 -3.251 -12.809 5.870 1.00 0.00 H new ATOM 0 HG11 VAL A 64 -5.343 -12.283 4.623 1.00 0.00 H new ATOM 0 HG12 VAL A 64 -4.681 -10.855 5.453 1.00 0.00 H new ATOM 0 HG13 VAL A 64 -4.459 -11.046 3.698 1.00 0.00 H new ATOM 0 HG21 VAL A 64 -3.929 -14.009 3.749 1.00 0.00 H new ATOM 0 HG22 VAL A 64 -2.976 -12.836 2.809 1.00 0.00 H new ATOM 0 HG23 VAL A 64 -2.160 -13.947 3.935 1.00 0.00 H new ATOM 1004 N GLU A 65 -1.800 -10.427 7.215 1.00 0.00 N ATOM 1005 CA GLU A 65 -1.759 -9.383 8.254 1.00 0.00 C ATOM 1006 C GLU A 65 -0.925 -8.153 7.822 1.00 0.00 C ATOM 1007 O GLU A 65 -1.500 -7.067 7.683 1.00 0.00 O ATOM 1008 CB GLU A 65 -1.268 -9.976 9.592 1.00 0.00 C ATOM 1009 CG GLU A 65 -2.390 -10.545 10.469 1.00 0.00 C ATOM 1010 CD GLU A 65 -3.314 -9.452 11.049 1.00 0.00 C ATOM 1011 OE1 GLU A 65 -2.811 -8.441 11.600 1.00 0.00 O ATOM 1012 OE2 GLU A 65 -4.557 -9.606 10.978 1.00 0.00 O ATOM 0 H GLU A 65 -1.479 -11.335 7.551 1.00 0.00 H new ATOM 0 HA GLU A 65 -2.776 -9.018 8.398 1.00 0.00 H new ATOM 0 HB2 GLU A 65 -0.546 -10.766 9.385 1.00 0.00 H new ATOM 0 HB3 GLU A 65 -0.742 -9.202 10.150 1.00 0.00 H new ATOM 0 HG2 GLU A 65 -2.986 -11.242 9.880 1.00 0.00 H new ATOM 0 HG3 GLU A 65 -1.951 -11.114 11.288 1.00 0.00 H new ATOM 1019 N PRO A 66 0.397 -8.276 7.573 1.00 0.00 N ATOM 1020 CA PRO A 66 1.226 -7.154 7.139 1.00 0.00 C ATOM 1021 C PRO A 66 0.881 -6.641 5.731 1.00 0.00 C ATOM 1022 O PRO A 66 1.025 -5.441 5.502 1.00 0.00 O ATOM 1023 CB PRO A 66 2.675 -7.622 7.266 1.00 0.00 C ATOM 1024 CG PRO A 66 2.573 -9.137 7.122 1.00 0.00 C ATOM 1025 CD PRO A 66 1.232 -9.451 7.769 1.00 0.00 C ATOM 0 HA PRO A 66 1.042 -6.283 7.768 1.00 0.00 H new ATOM 0 HB2 PRO A 66 3.307 -7.187 6.492 1.00 0.00 H new ATOM 0 HB3 PRO A 66 3.106 -7.338 8.226 1.00 0.00 H new ATOM 0 HG2 PRO A 66 2.600 -9.446 6.077 1.00 0.00 H new ATOM 0 HG3 PRO A 66 3.394 -9.647 7.626 1.00 0.00 H new ATOM 0 HD2 PRO A 66 0.778 -10.331 7.314 1.00 0.00 H new ATOM 0 HD3 PRO A 66 1.354 -9.668 8.830 1.00 0.00 H new ATOM 1033 N LEU A 67 0.354 -7.475 4.819 1.00 0.00 N ATOM 1034 CA LEU A 67 -0.224 -7.020 3.541 1.00 0.00 C ATOM 1035 C LEU A 67 -1.292 -5.940 3.779 1.00 0.00 C ATOM 1036 O LEU A 67 -1.154 -4.816 3.294 1.00 0.00 O ATOM 1037 CB LEU A 67 -0.787 -8.228 2.761 1.00 0.00 C ATOM 1038 CG LEU A 67 -1.535 -7.880 1.456 1.00 0.00 C ATOM 1039 CD1 LEU A 67 -0.612 -7.267 0.407 1.00 0.00 C ATOM 1040 CD2 LEU A 67 -2.176 -9.140 0.872 1.00 0.00 C ATOM 0 H LEU A 67 0.316 -8.486 4.947 1.00 0.00 H new ATOM 0 HA LEU A 67 0.559 -6.564 2.935 1.00 0.00 H new ATOM 0 HB2 LEU A 67 0.037 -8.900 2.520 1.00 0.00 H new ATOM 0 HB3 LEU A 67 -1.466 -8.777 3.414 1.00 0.00 H new ATOM 0 HG LEU A 67 -2.297 -7.144 1.711 1.00 0.00 H new ATOM 0 HD11 LEU A 67 -1.184 -7.039 -0.493 1.00 0.00 H new ATOM 0 HD12 LEU A 67 -0.173 -6.350 0.800 1.00 0.00 H new ATOM 0 HD13 LEU A 67 0.182 -7.973 0.163 1.00 0.00 H new ATOM 0 HD21 LEU A 67 -2.702 -8.887 -0.049 1.00 0.00 H new ATOM 0 HD22 LEU A 67 -1.401 -9.876 0.657 1.00 0.00 H new ATOM 0 HD23 LEU A 67 -2.882 -9.556 1.591 1.00 0.00 H new ATOM 1052 N CYS A 68 -2.335 -6.262 4.553 1.00 0.00 N ATOM 1053 CA CYS A 68 -3.388 -5.309 4.909 1.00 0.00 C ATOM 1054 C CYS A 68 -2.829 -4.080 5.649 1.00 0.00 C ATOM 1055 O CYS A 68 -3.166 -2.952 5.290 1.00 0.00 O ATOM 1056 CB CYS A 68 -4.462 -6.022 5.740 1.00 0.00 C ATOM 1057 SG CYS A 68 -5.866 -4.893 5.997 1.00 0.00 S ATOM 0 H CYS A 68 -2.471 -7.192 4.950 1.00 0.00 H new ATOM 0 HA CYS A 68 -3.839 -4.934 3.990 1.00 0.00 H new ATOM 0 HB2 CYS A 68 -4.795 -6.925 5.228 1.00 0.00 H new ATOM 0 HB3 CYS A 68 -4.049 -6.333 6.700 1.00 0.00 H new ATOM 0 HG CYS A 68 -6.781 -5.492 6.699 1.00 0.00 H new ATOM 1063 N ARG A 69 -1.968 -4.277 6.661 1.00 0.00 N ATOM 1064 CA ARG A 69 -1.345 -3.188 7.437 1.00 0.00 C ATOM 1065 C ARG A 69 -0.580 -2.200 6.553 1.00 0.00 C ATOM 1066 O ARG A 69 -0.923 -1.019 6.546 1.00 0.00 O ATOM 1067 CB ARG A 69 -0.459 -3.741 8.576 1.00 0.00 C ATOM 1068 CG ARG A 69 -1.107 -3.626 9.963 1.00 0.00 C ATOM 1069 CD ARG A 69 -2.304 -4.567 10.158 1.00 0.00 C ATOM 1070 NE ARG A 69 -2.997 -4.279 11.432 1.00 0.00 N ATOM 1071 CZ ARG A 69 -3.992 -3.433 11.638 1.00 0.00 C ATOM 1072 NH1 ARG A 69 -4.550 -2.765 10.666 1.00 0.00 N ATOM 1073 NH2 ARG A 69 -4.453 -3.232 12.839 1.00 0.00 N ATOM 0 H ARG A 69 -1.681 -5.206 6.968 1.00 0.00 H new ATOM 0 HA ARG A 69 -2.158 -2.625 7.895 1.00 0.00 H new ATOM 0 HB2 ARG A 69 -0.233 -4.788 8.375 1.00 0.00 H new ATOM 0 HB3 ARG A 69 0.490 -3.205 8.581 1.00 0.00 H new ATOM 0 HG2 ARG A 69 -0.358 -3.841 10.725 1.00 0.00 H new ATOM 0 HG3 ARG A 69 -1.434 -2.598 10.119 1.00 0.00 H new ATOM 0 HD2 ARG A 69 -3.000 -4.454 9.327 1.00 0.00 H new ATOM 0 HD3 ARG A 69 -1.963 -5.602 10.150 1.00 0.00 H new ATOM 0 HE ARG A 69 -2.669 -4.794 12.249 1.00 0.00 H new ATOM 0 HH11 ARG A 69 -4.220 -2.887 9.708 1.00 0.00 H new ATOM 0 HH12 ARG A 69 -5.316 -2.121 10.864 1.00 0.00 H new ATOM 0 HH21 ARG A 69 -4.046 -3.729 13.631 1.00 0.00 H new ATOM 0 HH22 ARG A 69 -5.221 -2.577 12.988 1.00 0.00 H new ATOM 1087 N ARG A 70 0.429 -2.650 5.793 1.00 0.00 N ATOM 1088 CA ARG A 70 1.258 -1.774 4.940 1.00 0.00 C ATOM 1089 C ARG A 70 0.446 -1.051 3.862 1.00 0.00 C ATOM 1090 O ARG A 70 0.682 0.138 3.636 1.00 0.00 O ATOM 1091 CB ARG A 70 2.428 -2.549 4.305 1.00 0.00 C ATOM 1092 CG ARG A 70 3.474 -3.132 5.276 1.00 0.00 C ATOM 1093 CD ARG A 70 3.862 -2.223 6.455 1.00 0.00 C ATOM 1094 NE ARG A 70 5.190 -2.576 6.997 1.00 0.00 N ATOM 1095 CZ ARG A 70 5.509 -3.588 7.785 1.00 0.00 C ATOM 1096 NH1 ARG A 70 4.629 -4.454 8.201 1.00 0.00 N ATOM 1097 NH2 ARG A 70 6.738 -3.751 8.181 1.00 0.00 N ATOM 0 H ARG A 70 0.697 -3.633 5.750 1.00 0.00 H new ATOM 0 HA ARG A 70 1.665 -1.009 5.601 1.00 0.00 H new ATOM 0 HB2 ARG A 70 2.015 -3.368 3.716 1.00 0.00 H new ATOM 0 HB3 ARG A 70 2.941 -1.884 3.610 1.00 0.00 H new ATOM 0 HG2 ARG A 70 3.090 -4.071 5.675 1.00 0.00 H new ATOM 0 HG3 ARG A 70 4.375 -3.370 4.711 1.00 0.00 H new ATOM 0 HD2 ARG A 70 3.866 -1.183 6.128 1.00 0.00 H new ATOM 0 HD3 ARG A 70 3.113 -2.307 7.242 1.00 0.00 H new ATOM 0 HE ARG A 70 5.958 -1.961 6.729 1.00 0.00 H new ATOM 0 HH11 ARG A 70 3.653 -4.365 7.919 1.00 0.00 H new ATOM 0 HH12 ARG A 70 4.916 -5.221 8.809 1.00 0.00 H new ATOM 0 HH21 ARG A 70 7.461 -3.096 7.883 1.00 0.00 H new ATOM 0 HH22 ARG A 70 6.978 -4.534 8.789 1.00 0.00 H new ATOM 1111 N LEU A 71 -0.533 -1.721 3.244 1.00 0.00 N ATOM 1112 CA LEU A 71 -1.495 -1.075 2.344 1.00 0.00 C ATOM 1113 C LEU A 71 -2.268 0.046 3.069 1.00 0.00 C ATOM 1114 O LEU A 71 -2.225 1.196 2.636 1.00 0.00 O ATOM 1115 CB LEU A 71 -2.429 -2.120 1.698 1.00 0.00 C ATOM 1116 CG LEU A 71 -1.758 -3.011 0.630 1.00 0.00 C ATOM 1117 CD1 LEU A 71 -2.709 -4.125 0.192 1.00 0.00 C ATOM 1118 CD2 LEU A 71 -1.370 -2.221 -0.623 1.00 0.00 C ATOM 0 H LEU A 71 -0.681 -2.724 3.353 1.00 0.00 H new ATOM 0 HA LEU A 71 -0.945 -0.598 1.533 1.00 0.00 H new ATOM 0 HB2 LEU A 71 -2.835 -2.759 2.482 1.00 0.00 H new ATOM 0 HB3 LEU A 71 -3.272 -1.601 1.242 1.00 0.00 H new ATOM 0 HG LEU A 71 -0.859 -3.419 1.092 1.00 0.00 H new ATOM 0 HD11 LEU A 71 -2.222 -4.744 -0.561 1.00 0.00 H new ATOM 0 HD12 LEU A 71 -2.971 -4.740 1.053 1.00 0.00 H new ATOM 0 HD13 LEU A 71 -3.614 -3.686 -0.229 1.00 0.00 H new ATOM 0 HD21 LEU A 71 -0.902 -2.890 -1.345 1.00 0.00 H new ATOM 0 HD22 LEU A 71 -2.263 -1.778 -1.065 1.00 0.00 H new ATOM 0 HD23 LEU A 71 -0.669 -1.431 -0.353 1.00 0.00 H new ATOM 1130 N ASN A 72 -2.917 -0.251 4.201 1.00 0.00 N ATOM 1131 CA ASN A 72 -3.663 0.720 5.011 1.00 0.00 C ATOM 1132 C ASN A 72 -2.822 1.937 5.462 1.00 0.00 C ATOM 1133 O ASN A 72 -3.313 3.065 5.419 1.00 0.00 O ATOM 1134 CB ASN A 72 -4.284 -0.013 6.213 1.00 0.00 C ATOM 1135 CG ASN A 72 -5.107 0.923 7.081 1.00 0.00 C ATOM 1136 OD1 ASN A 72 -6.211 1.321 6.735 1.00 0.00 O ATOM 1137 ND2 ASN A 72 -4.599 1.319 8.228 1.00 0.00 N ATOM 0 H ASN A 72 -2.939 -1.194 4.588 1.00 0.00 H new ATOM 0 HA ASN A 72 -4.446 1.144 4.382 1.00 0.00 H new ATOM 0 HB2 ASN A 72 -4.915 -0.827 5.856 1.00 0.00 H new ATOM 0 HB3 ASN A 72 -3.493 -0.463 6.813 1.00 0.00 H new ATOM 0 HD21 ASN A 72 -5.125 1.956 8.826 1.00 0.00 H new ATOM 0 HD22 ASN A 72 -3.679 0.989 8.519 1.00 0.00 H new ATOM 1144 N THR A 73 -1.561 1.732 5.859 1.00 0.00 N ATOM 1145 CA THR A 73 -0.625 2.796 6.273 1.00 0.00 C ATOM 1146 C THR A 73 -0.484 3.889 5.209 1.00 0.00 C ATOM 1147 O THR A 73 -0.707 5.066 5.499 1.00 0.00 O ATOM 1148 CB THR A 73 0.751 2.206 6.627 1.00 0.00 C ATOM 1149 OG1 THR A 73 0.618 1.380 7.765 1.00 0.00 O ATOM 1150 CG2 THR A 73 1.799 3.262 6.973 1.00 0.00 C ATOM 0 H THR A 73 -1.148 0.800 5.904 1.00 0.00 H new ATOM 0 HA THR A 73 -1.046 3.263 7.163 1.00 0.00 H new ATOM 0 HB THR A 73 1.085 1.665 5.742 1.00 0.00 H new ATOM 0 HG1 THR A 73 0.163 0.549 7.515 1.00 0.00 H new ATOM 0 HG21 THR A 73 2.743 2.773 7.212 1.00 0.00 H new ATOM 0 HG22 THR A 73 1.940 3.927 6.121 1.00 0.00 H new ATOM 0 HG23 THR A 73 1.462 3.840 7.833 1.00 0.00 H new ATOM 1158 N LEU A 74 -0.137 3.518 3.973 1.00 0.00 N ATOM 1159 CA LEU A 74 -0.040 4.463 2.852 1.00 0.00 C ATOM 1160 C LEU A 74 -1.411 4.956 2.357 1.00 0.00 C ATOM 1161 O LEU A 74 -1.508 6.076 1.847 1.00 0.00 O ATOM 1162 CB LEU A 74 0.767 3.809 1.718 1.00 0.00 C ATOM 1163 CG LEU A 74 2.291 3.858 1.940 1.00 0.00 C ATOM 1164 CD1 LEU A 74 3.023 3.061 0.863 1.00 0.00 C ATOM 1165 CD2 LEU A 74 2.806 5.298 1.903 1.00 0.00 C ATOM 0 H LEU A 74 0.085 2.555 3.720 1.00 0.00 H new ATOM 0 HA LEU A 74 0.476 5.356 3.206 1.00 0.00 H new ATOM 0 HB2 LEU A 74 0.456 2.769 1.615 1.00 0.00 H new ATOM 0 HB3 LEU A 74 0.529 4.308 0.779 1.00 0.00 H new ATOM 0 HG LEU A 74 2.485 3.423 2.920 1.00 0.00 H new ATOM 0 HD11 LEU A 74 4.097 3.110 1.041 1.00 0.00 H new ATOM 0 HD12 LEU A 74 2.697 2.021 0.895 1.00 0.00 H new ATOM 0 HD13 LEU A 74 2.798 3.482 -0.117 1.00 0.00 H new ATOM 0 HD21 LEU A 74 3.884 5.303 2.062 1.00 0.00 H new ATOM 0 HD22 LEU A 74 2.581 5.740 0.933 1.00 0.00 H new ATOM 0 HD23 LEU A 74 2.321 5.878 2.688 1.00 0.00 H new ATOM 1177 N ASN A 75 -2.484 4.181 2.553 1.00 0.00 N ATOM 1178 CA ASN A 75 -3.846 4.565 2.168 1.00 0.00 C ATOM 1179 C ASN A 75 -4.326 5.870 2.844 1.00 0.00 C ATOM 1180 O ASN A 75 -5.041 6.659 2.222 1.00 0.00 O ATOM 1181 CB ASN A 75 -4.804 3.387 2.428 1.00 0.00 C ATOM 1182 CG ASN A 75 -6.079 3.447 1.608 1.00 0.00 C ATOM 1183 OD1 ASN A 75 -6.247 4.261 0.713 1.00 0.00 O ATOM 1184 ND2 ASN A 75 -7.006 2.549 1.855 1.00 0.00 N ATOM 0 H ASN A 75 -2.430 3.260 2.988 1.00 0.00 H new ATOM 0 HA ASN A 75 -3.842 4.789 1.101 1.00 0.00 H new ATOM 0 HB2 ASN A 75 -4.286 2.453 2.210 1.00 0.00 H new ATOM 0 HB3 ASN A 75 -5.064 3.368 3.486 1.00 0.00 H new ATOM 0 HD21 ASN A 75 -7.862 2.534 1.300 1.00 0.00 H new ATOM 0 HD22 ASN A 75 -6.870 1.867 2.601 1.00 0.00 H new ATOM 1191 N LYS A 76 -3.865 6.160 4.071 1.00 0.00 N ATOM 1192 CA LYS A 76 -4.112 7.429 4.791 1.00 0.00 C ATOM 1193 C LYS A 76 -3.750 8.661 3.947 1.00 0.00 C ATOM 1194 O LYS A 76 -4.512 9.627 3.913 1.00 0.00 O ATOM 1195 CB LYS A 76 -3.344 7.402 6.128 1.00 0.00 C ATOM 1196 CG LYS A 76 -3.456 8.650 7.028 1.00 0.00 C ATOM 1197 CD LYS A 76 -4.823 8.900 7.692 1.00 0.00 C ATOM 1198 CE LYS A 76 -5.847 9.571 6.765 1.00 0.00 C ATOM 1199 NZ LYS A 76 -7.066 9.992 7.507 1.00 0.00 N ATOM 0 H LYS A 76 -3.296 5.505 4.607 1.00 0.00 H new ATOM 0 HA LYS A 76 -5.180 7.516 4.991 1.00 0.00 H new ATOM 0 HB2 LYS A 76 -3.690 6.541 6.699 1.00 0.00 H new ATOM 0 HB3 LYS A 76 -2.289 7.236 5.909 1.00 0.00 H new ATOM 0 HG2 LYS A 76 -2.705 8.572 7.814 1.00 0.00 H new ATOM 0 HG3 LYS A 76 -3.202 9.525 6.430 1.00 0.00 H new ATOM 0 HD2 LYS A 76 -5.228 7.949 8.038 1.00 0.00 H new ATOM 0 HD3 LYS A 76 -4.680 9.525 8.573 1.00 0.00 H new ATOM 0 HE2 LYS A 76 -5.393 10.440 6.288 1.00 0.00 H new ATOM 0 HE3 LYS A 76 -6.125 8.880 5.969 1.00 0.00 H new ATOM 0 HZ1 LYS A 76 -7.735 10.441 6.849 1.00 0.00 H new ATOM 0 HZ2 LYS A 76 -7.513 9.159 7.941 1.00 0.00 H new ATOM 0 HZ3 LYS A 76 -6.803 10.670 8.250 1.00 0.00 H new ATOM 1213 N CYS A 77 -2.613 8.614 3.248 1.00 0.00 N ATOM 1214 CA CYS A 77 -2.181 9.652 2.308 1.00 0.00 C ATOM 1215 C CYS A 77 -2.796 9.480 0.904 1.00 0.00 C ATOM 1216 O CYS A 77 -3.152 10.475 0.276 1.00 0.00 O ATOM 1217 CB CYS A 77 -0.647 9.656 2.244 1.00 0.00 C ATOM 1218 SG CYS A 77 0.033 10.186 3.847 1.00 0.00 S ATOM 0 H CYS A 77 -1.954 7.839 3.321 1.00 0.00 H new ATOM 0 HA CYS A 77 -2.541 10.614 2.673 1.00 0.00 H new ATOM 0 HB2 CYS A 77 -0.281 8.660 1.994 1.00 0.00 H new ATOM 0 HB3 CYS A 77 -0.308 10.327 1.455 1.00 0.00 H new ATOM 0 HG CYS A 77 1.332 10.186 3.789 1.00 0.00 H new ATOM 1224 N ALA A 78 -2.947 8.247 0.404 1.00 0.00 N ATOM 1225 CA ALA A 78 -3.452 7.978 -0.950 1.00 0.00 C ATOM 1226 C ALA A 78 -4.936 8.363 -1.166 1.00 0.00 C ATOM 1227 O ALA A 78 -5.300 8.790 -2.265 1.00 0.00 O ATOM 1228 CB ALA A 78 -3.209 6.503 -1.294 1.00 0.00 C ATOM 0 H ALA A 78 -2.721 7.403 0.930 1.00 0.00 H new ATOM 0 HA ALA A 78 -2.896 8.624 -1.629 1.00 0.00 H new ATOM 0 HB1 ALA A 78 -3.582 6.297 -2.297 1.00 0.00 H new ATOM 0 HB2 ALA A 78 -2.141 6.291 -1.253 1.00 0.00 H new ATOM 0 HB3 ALA A 78 -3.732 5.871 -0.576 1.00 0.00 H new