USER MOD reduce.3.24.130724 H: found=0, std=0, add=278, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 279 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 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 32 SER OG : rot -179:sc= -1.19 USER MOD Single : A 35 THR OG1 : rot 77:sc= 1.15 USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 SER OG : rot 90:sc= 0.316 USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 THR OG1 : rot 82:sc= 0.391 USER MOD ----------------------------------------------------------------- ATOM 355 N ILE A 28 0.973 -7.358 -1.316 1.00 0.00 N ATOM 356 CA ILE A 28 0.350 -6.047 -1.251 1.00 0.00 C ATOM 357 C ILE A 28 1.248 -5.099 -0.455 1.00 0.00 C ATOM 358 O ILE A 28 1.220 -5.098 0.775 1.00 0.00 O ATOM 359 CB ILE A 28 -1.072 -6.157 -0.697 1.00 0.00 C ATOM 360 CG1 ILE A 28 -1.941 -7.045 -1.590 1.00 0.00 C ATOM 361 CG2 ILE A 28 -1.689 -4.772 -0.492 1.00 0.00 C ATOM 362 CD1 ILE A 28 -2.835 -7.960 -0.750 1.00 0.00 C ATOM 0 HA ILE A 28 0.247 -5.624 -2.250 1.00 0.00 H new ATOM 0 HB ILE A 28 -1.022 -6.635 0.281 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -2.558 -6.422 -2.238 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -1.305 -7.648 -2.239 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -2.700 -4.879 -0.098 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -1.082 -4.204 0.213 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -1.725 -4.245 -1.446 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -3.442 -8.580 -1.409 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -2.214 -8.598 -0.121 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -3.486 -7.354 -0.120 1.00 0.00 H new ATOM 374 N ASP A 29 2.024 -4.315 -1.189 1.00 0.00 N ATOM 375 CA ASP A 29 2.930 -3.364 -0.566 1.00 0.00 C ATOM 376 C ASP A 29 2.124 -2.386 0.293 1.00 0.00 C ATOM 377 O ASP A 29 1.135 -1.819 -0.169 1.00 0.00 O ATOM 378 CB ASP A 29 3.687 -2.554 -1.620 1.00 0.00 C ATOM 379 CG ASP A 29 4.179 -3.359 -2.824 1.00 0.00 C ATOM 380 OD1 ASP A 29 5.256 -3.979 -2.691 1.00 0.00 O ATOM 381 OD2 ASP A 29 3.467 -3.336 -3.851 1.00 0.00 O ATOM 0 H ASP A 29 2.044 -4.319 -2.209 1.00 0.00 H new ATOM 0 HA ASP A 29 3.643 -3.924 0.040 1.00 0.00 H new ATOM 0 HB2 ASP A 29 3.038 -1.755 -1.977 1.00 0.00 H new ATOM 0 HB3 ASP A 29 4.545 -2.079 -1.144 1.00 0.00 H new ATOM 386 N GLN A 30 2.578 -2.219 1.526 1.00 0.00 N ATOM 387 CA GLN A 30 1.912 -1.320 2.453 1.00 0.00 C ATOM 388 C GLN A 30 1.917 0.108 1.904 1.00 0.00 C ATOM 389 O GLN A 30 0.969 0.862 2.117 1.00 0.00 O ATOM 390 CB GLN A 30 2.564 -1.377 3.836 1.00 0.00 C ATOM 391 CG GLN A 30 1.807 -0.501 4.836 1.00 0.00 C ATOM 392 CD GLN A 30 0.667 -1.281 5.496 1.00 0.00 C ATOM 393 OE1 GLN A 30 0.861 -2.045 6.427 1.00 0.00 O ATOM 394 NE2 GLN A 30 -0.528 -1.047 4.962 1.00 0.00 N ATOM 0 H GLN A 30 3.399 -2.691 1.905 1.00 0.00 H new ATOM 0 HA GLN A 30 0.877 -1.643 2.561 1.00 0.00 H new ATOM 0 HB2 GLN A 30 2.582 -2.407 4.191 1.00 0.00 H new ATOM 0 HB3 GLN A 30 3.600 -1.045 3.768 1.00 0.00 H new ATOM 0 HG2 GLN A 30 2.494 -0.138 5.600 1.00 0.00 H new ATOM 0 HG3 GLN A 30 1.406 0.375 4.327 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -0.620 -0.395 4.183 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -1.353 -1.520 5.331 1.00 0.00 H new ATOM 403 N SER A 31 2.995 0.436 1.207 1.00 0.00 N ATOM 404 CA SER A 31 3.136 1.760 0.625 1.00 0.00 C ATOM 405 C SER A 31 2.081 1.968 -0.464 1.00 0.00 C ATOM 406 O SER A 31 1.570 3.074 -0.635 1.00 0.00 O ATOM 407 CB SER A 31 4.539 1.964 0.051 1.00 0.00 C ATOM 408 OG SER A 31 5.155 3.146 0.553 1.00 0.00 O ATOM 0 H SER A 31 3.779 -0.192 1.032 1.00 0.00 H new ATOM 0 HA SER A 31 2.986 2.497 1.413 1.00 0.00 H new ATOM 0 HB2 SER A 31 5.159 1.101 0.294 1.00 0.00 H new ATOM 0 HB3 SER A 31 4.481 2.019 -1.036 1.00 0.00 H new ATOM 0 HG SER A 31 6.050 3.239 0.164 1.00 0.00 H new ATOM 414 N SER A 32 1.786 0.888 -1.172 1.00 0.00 N ATOM 415 CA SER A 32 0.802 0.938 -2.239 1.00 0.00 C ATOM 416 C SER A 32 -0.575 1.275 -1.665 1.00 0.00 C ATOM 417 O SER A 32 -1.226 2.217 -2.116 1.00 0.00 O ATOM 418 CB SER A 32 0.749 -0.388 -3.002 1.00 0.00 C ATOM 419 OG SER A 32 1.999 -0.706 -3.607 1.00 0.00 O ATOM 0 H SER A 32 2.212 -0.028 -1.027 1.00 0.00 H new ATOM 0 HA SER A 32 1.097 1.718 -2.940 1.00 0.00 H new ATOM 0 HB2 SER A 32 0.463 -1.188 -2.319 1.00 0.00 H new ATOM 0 HB3 SER A 32 -0.022 -0.334 -3.770 1.00 0.00 H new ATOM 0 HG SER A 32 1.920 -1.552 -4.096 1.00 0.00 H new ATOM 425 N VAL A 33 -0.980 0.488 -0.679 1.00 0.00 N ATOM 426 CA VAL A 33 -2.268 0.692 -0.039 1.00 0.00 C ATOM 427 C VAL A 33 -2.441 2.177 0.287 1.00 0.00 C ATOM 428 O VAL A 33 -3.540 2.717 0.170 1.00 0.00 O ATOM 429 CB VAL A 33 -2.389 -0.209 1.191 1.00 0.00 C ATOM 430 CG1 VAL A 33 -3.672 0.094 1.968 1.00 0.00 C ATOM 431 CG2 VAL A 33 -2.322 -1.686 0.799 1.00 0.00 C ATOM 0 H VAL A 33 -0.438 -0.292 -0.308 1.00 0.00 H new ATOM 0 HA VAL A 33 -3.078 0.411 -0.712 1.00 0.00 H new ATOM 0 HB VAL A 33 -1.543 0.002 1.845 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -3.734 -0.560 2.838 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -3.662 1.133 2.296 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -4.536 -0.075 1.325 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -2.410 -2.304 1.693 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -3.138 -1.918 0.115 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -1.369 -1.890 0.310 1.00 0.00 H new ATOM 441 N ASP A 34 -1.340 2.794 0.689 1.00 0.00 N ATOM 442 CA ASP A 34 -1.357 4.205 1.034 1.00 0.00 C ATOM 443 C ASP A 34 -1.469 5.036 -0.246 1.00 0.00 C ATOM 444 O ASP A 34 -2.137 6.069 -0.263 1.00 0.00 O ATOM 445 CB ASP A 34 -0.068 4.613 1.750 1.00 0.00 C ATOM 446 CG ASP A 34 -0.047 6.049 2.278 1.00 0.00 C ATOM 447 OD1 ASP A 34 -1.085 6.727 2.119 1.00 0.00 O ATOM 448 OD2 ASP A 34 1.006 6.436 2.828 1.00 0.00 O ATOM 0 H ASP A 34 -0.430 2.343 0.784 1.00 0.00 H new ATOM 0 HA ASP A 34 -2.207 4.381 1.693 1.00 0.00 H new ATOM 0 HB2 ASP A 34 0.097 3.932 2.585 1.00 0.00 H new ATOM 0 HB3 ASP A 34 0.768 4.482 1.063 1.00 0.00 H new ATOM 453 N THR A 35 -0.806 4.555 -1.287 1.00 0.00 N ATOM 454 CA THR A 35 -0.823 5.240 -2.568 1.00 0.00 C ATOM 455 C THR A 35 -2.259 5.388 -3.074 1.00 0.00 C ATOM 456 O THR A 35 -2.556 6.292 -3.854 1.00 0.00 O ATOM 457 CB THR A 35 0.084 4.470 -3.529 1.00 0.00 C ATOM 458 OG1 THR A 35 1.375 4.553 -2.930 1.00 0.00 O ATOM 459 CG2 THR A 35 0.251 5.180 -4.874 1.00 0.00 C ATOM 0 H THR A 35 -0.253 3.698 -1.269 1.00 0.00 H new ATOM 0 HA THR A 35 -0.437 6.255 -2.479 1.00 0.00 H new ATOM 0 HB THR A 35 -0.326 3.473 -3.694 1.00 0.00 H new ATOM 0 HG1 THR A 35 1.428 3.925 -2.179 1.00 0.00 H new ATOM 0 HG21 THR A 35 0.904 4.591 -5.518 1.00 0.00 H new ATOM 0 HG22 THR A 35 -0.723 5.292 -5.350 1.00 0.00 H new ATOM 0 HG23 THR A 35 0.691 6.164 -4.714 1.00 0.00 H new ATOM 467 N LEU A 36 -3.112 4.486 -2.611 1.00 0.00 N ATOM 468 CA LEU A 36 -4.509 4.505 -3.007 1.00 0.00 C ATOM 469 C LEU A 36 -5.326 5.248 -1.948 1.00 0.00 C ATOM 470 O LEU A 36 -6.438 5.698 -2.219 1.00 0.00 O ATOM 471 CB LEU A 36 -5.007 3.084 -3.282 1.00 0.00 C ATOM 472 CG LEU A 36 -4.615 2.487 -4.635 1.00 0.00 C ATOM 473 CD1 LEU A 36 -4.570 0.959 -4.567 1.00 0.00 C ATOM 474 CD2 LEU A 36 -5.545 2.984 -5.744 1.00 0.00 C ATOM 0 H LEU A 36 -2.862 3.737 -1.965 1.00 0.00 H new ATOM 0 HA LEU A 36 -4.631 5.049 -3.944 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -4.631 2.430 -2.496 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -6.094 3.080 -3.207 1.00 0.00 H new ATOM 0 HG LEU A 36 -3.610 2.829 -4.881 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -4.289 0.560 -5.541 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -3.836 0.649 -3.823 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -5.553 0.578 -4.288 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -5.244 2.545 -6.695 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -6.570 2.692 -5.517 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -5.484 4.070 -5.811 1.00 0.00 H new ATOM 486 N LEU A 37 -4.742 5.354 -0.763 1.00 0.00 N ATOM 487 CA LEU A 37 -5.401 6.035 0.338 1.00 0.00 C ATOM 488 C LEU A 37 -5.615 7.504 -0.031 1.00 0.00 C ATOM 489 O LEU A 37 -6.656 8.080 0.280 1.00 0.00 O ATOM 490 CB LEU A 37 -4.618 5.835 1.637 1.00 0.00 C ATOM 491 CG LEU A 37 -4.883 4.527 2.386 1.00 0.00 C ATOM 492 CD1 LEU A 37 -3.828 4.292 3.469 1.00 0.00 C ATOM 493 CD2 LEU A 37 -6.304 4.498 2.953 1.00 0.00 C ATOM 0 H LEU A 37 -3.819 4.979 -0.542 1.00 0.00 H new ATOM 0 HA LEU A 37 -6.386 5.604 0.517 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -3.554 5.890 1.408 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -4.844 6.666 2.306 1.00 0.00 H new ATOM 0 HG LEU A 37 -4.803 3.704 1.676 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -4.040 3.356 3.986 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -2.841 4.238 3.010 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -3.851 5.115 4.184 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -6.466 3.558 3.480 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -6.437 5.330 3.645 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -7.023 4.586 2.138 1.00 0.00 H new ATOM 505 N SER A 38 -4.613 8.067 -0.689 1.00 0.00 N ATOM 506 CA SER A 38 -4.678 9.458 -1.104 1.00 0.00 C ATOM 507 C SER A 38 -5.607 9.601 -2.312 1.00 0.00 C ATOM 508 O SER A 38 -6.452 10.494 -2.347 1.00 0.00 O ATOM 509 CB SER A 38 -3.287 10.000 -1.438 1.00 0.00 C ATOM 510 OG SER A 38 -3.115 11.343 -0.994 1.00 0.00 O ATOM 0 H SER A 38 -3.751 7.585 -0.945 1.00 0.00 H new ATOM 0 HA SER A 38 -5.076 10.043 -0.275 1.00 0.00 H new ATOM 0 HB2 SER A 38 -2.531 9.366 -0.976 1.00 0.00 H new ATOM 0 HB3 SER A 38 -3.128 9.952 -2.515 1.00 0.00 H new ATOM 0 HG SER A 38 -2.214 11.651 -1.225 1.00 0.00 H new ATOM 516 N PHE A 39 -5.419 8.708 -3.272 1.00 0.00 N ATOM 517 CA PHE A 39 -6.229 8.723 -4.478 1.00 0.00 C ATOM 518 C PHE A 39 -7.700 8.982 -4.146 1.00 0.00 C ATOM 519 O PHE A 39 -8.326 9.864 -4.732 1.00 0.00 O ATOM 520 CB PHE A 39 -6.099 7.341 -5.121 1.00 0.00 C ATOM 521 CG PHE A 39 -4.943 7.224 -6.116 1.00 0.00 C ATOM 522 CD1 PHE A 39 -3.702 7.662 -5.771 1.00 0.00 C ATOM 523 CD2 PHE A 39 -5.155 6.683 -7.346 1.00 0.00 C ATOM 524 CE1 PHE A 39 -2.629 7.553 -6.695 1.00 0.00 C ATOM 525 CE2 PHE A 39 -4.082 6.574 -8.269 1.00 0.00 C ATOM 526 CZ PHE A 39 -2.841 7.012 -7.924 1.00 0.00 C ATOM 0 H PHE A 39 -4.717 7.969 -3.239 1.00 0.00 H new ATOM 0 HA PHE A 39 -5.890 9.515 -5.145 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -5.965 6.597 -4.335 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -7.031 7.100 -5.633 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -3.533 8.092 -4.795 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -6.140 6.336 -7.620 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -1.644 7.900 -6.421 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -4.251 6.143 -9.245 1.00 0.00 H new ATOM 0 HZ PHE A 39 -2.025 6.930 -8.626 1.00 0.00 H new ATOM 536 N GLY A 40 -8.209 8.197 -3.208 1.00 0.00 N ATOM 537 CA GLY A 40 -9.595 8.331 -2.792 1.00 0.00 C ATOM 538 C GLY A 40 -10.257 6.959 -2.642 1.00 0.00 C ATOM 539 O GLY A 40 -11.248 6.668 -3.310 1.00 0.00 O ATOM 0 H GLY A 40 -7.687 7.466 -2.724 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -9.644 8.868 -1.845 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -10.142 8.925 -3.524 1.00 0.00 H new ATOM 543 N PHE A 41 -9.682 6.153 -1.762 1.00 0.00 N ATOM 544 CA PHE A 41 -10.204 4.820 -1.516 1.00 0.00 C ATOM 545 C PHE A 41 -9.955 4.392 -0.068 1.00 0.00 C ATOM 546 O PHE A 41 -9.123 4.979 0.622 1.00 0.00 O ATOM 547 CB PHE A 41 -9.457 3.868 -2.452 1.00 0.00 C ATOM 548 CG PHE A 41 -9.423 4.328 -3.910 1.00 0.00 C ATOM 549 CD1 PHE A 41 -10.583 4.467 -4.607 1.00 0.00 C ATOM 550 CD2 PHE A 41 -8.233 4.599 -4.510 1.00 0.00 C ATOM 551 CE1 PHE A 41 -10.552 4.895 -5.960 1.00 0.00 C ATOM 552 CE2 PHE A 41 -8.202 5.027 -5.864 1.00 0.00 C ATOM 553 CZ PHE A 41 -9.361 5.166 -6.560 1.00 0.00 C ATOM 0 H PHE A 41 -8.860 6.398 -1.210 1.00 0.00 H new ATOM 0 HA PHE A 41 -11.280 4.803 -1.692 1.00 0.00 H new ATOM 0 HB2 PHE A 41 -8.434 3.752 -2.094 1.00 0.00 H new ATOM 0 HB3 PHE A 41 -9.925 2.885 -2.403 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -11.528 4.252 -4.131 1.00 0.00 H new ATOM 0 HD2 PHE A 41 -7.312 4.489 -3.957 1.00 0.00 H new ATOM 0 HE1 PHE A 41 -11.473 5.006 -6.513 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -7.257 5.242 -6.341 1.00 0.00 H new ATOM 0 HZ PHE A 41 -9.337 5.492 -7.589 1.00 0.00 H new ATOM 563 N ALA A 42 -10.692 3.373 0.349 1.00 0.00 N ATOM 564 CA ALA A 42 -10.561 2.860 1.703 1.00 0.00 C ATOM 565 C ALA A 42 -9.344 1.936 1.778 1.00 0.00 C ATOM 566 O ALA A 42 -9.094 1.156 0.860 1.00 0.00 O ATOM 567 CB ALA A 42 -11.856 2.153 2.108 1.00 0.00 C ATOM 0 H ALA A 42 -11.381 2.889 -0.226 1.00 0.00 H new ATOM 0 HA ALA A 42 -10.400 3.675 2.409 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -11.758 1.768 3.123 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -12.685 2.860 2.066 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -12.049 1.327 1.424 1.00 0.00 H new ATOM 573 N GLU A 43 -8.619 2.054 2.881 1.00 0.00 N ATOM 574 CA GLU A 43 -7.434 1.238 3.088 1.00 0.00 C ATOM 575 C GLU A 43 -7.751 -0.235 2.826 1.00 0.00 C ATOM 576 O GLU A 43 -6.908 -0.976 2.322 1.00 0.00 O ATOM 577 CB GLU A 43 -6.872 1.437 4.497 1.00 0.00 C ATOM 578 CG GLU A 43 -5.631 0.570 4.719 1.00 0.00 C ATOM 579 CD GLU A 43 -5.798 -0.323 5.950 1.00 0.00 C ATOM 580 OE1 GLU A 43 -6.902 -0.892 6.092 1.00 0.00 O ATOM 581 OE2 GLU A 43 -4.819 -0.415 6.721 1.00 0.00 O ATOM 0 H GLU A 43 -8.829 2.702 3.640 1.00 0.00 H new ATOM 0 HA GLU A 43 -6.669 1.555 2.379 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -6.618 2.487 4.647 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -7.633 1.185 5.235 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -5.453 -0.048 3.839 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -4.756 1.207 4.844 1.00 0.00 H new ATOM 588 N ASP A 44 -8.970 -0.617 3.181 1.00 0.00 N ATOM 589 CA ASP A 44 -9.409 -1.989 2.991 1.00 0.00 C ATOM 590 C ASP A 44 -9.442 -2.307 1.494 1.00 0.00 C ATOM 591 O ASP A 44 -8.835 -3.280 1.049 1.00 0.00 O ATOM 592 CB ASP A 44 -10.817 -2.200 3.550 1.00 0.00 C ATOM 593 CG ASP A 44 -11.777 -1.027 3.341 1.00 0.00 C ATOM 594 OD1 ASP A 44 -12.224 -0.858 2.186 1.00 0.00 O ATOM 595 OD2 ASP A 44 -12.043 -0.326 4.341 1.00 0.00 O ATOM 0 H ASP A 44 -9.667 -0.000 3.599 1.00 0.00 H new ATOM 0 HA ASP A 44 -8.711 -2.641 3.516 1.00 0.00 H new ATOM 0 HB2 ASP A 44 -11.246 -3.089 3.087 1.00 0.00 H new ATOM 0 HB3 ASP A 44 -10.741 -2.402 4.618 1.00 0.00 H new ATOM 600 N VAL A 45 -10.158 -1.468 0.760 1.00 0.00 N ATOM 601 CA VAL A 45 -10.278 -1.647 -0.677 1.00 0.00 C ATOM 602 C VAL A 45 -8.898 -1.507 -1.322 1.00 0.00 C ATOM 603 O VAL A 45 -8.593 -2.189 -2.299 1.00 0.00 O ATOM 604 CB VAL A 45 -11.305 -0.664 -1.243 1.00 0.00 C ATOM 605 CG1 VAL A 45 -11.053 -0.403 -2.729 1.00 0.00 C ATOM 606 CG2 VAL A 45 -12.731 -1.165 -1.008 1.00 0.00 C ATOM 0 H VAL A 45 -10.661 -0.663 1.133 1.00 0.00 H new ATOM 0 HA VAL A 45 -10.644 -2.648 -0.907 1.00 0.00 H new ATOM 0 HB VAL A 45 -11.191 0.282 -0.713 1.00 0.00 H new ATOM 0 HG11 VAL A 45 -11.797 0.299 -3.106 1.00 0.00 H new ATOM 0 HG12 VAL A 45 -10.057 0.019 -2.860 1.00 0.00 H new ATOM 0 HG13 VAL A 45 -11.126 -1.340 -3.281 1.00 0.00 H new ATOM 0 HG21 VAL A 45 -13.441 -0.448 -1.420 1.00 0.00 H new ATOM 0 HG22 VAL A 45 -12.863 -2.129 -1.499 1.00 0.00 H new ATOM 0 HG23 VAL A 45 -12.906 -1.275 0.062 1.00 0.00 H new ATOM 616 N ALA A 46 -8.100 -0.618 -0.749 1.00 0.00 N ATOM 617 CA ALA A 46 -6.759 -0.379 -1.256 1.00 0.00 C ATOM 618 C ALA A 46 -5.969 -1.689 -1.231 1.00 0.00 C ATOM 619 O ALA A 46 -5.106 -1.913 -2.079 1.00 0.00 O ATOM 620 CB ALA A 46 -6.089 0.721 -0.430 1.00 0.00 C ATOM 0 H ALA A 46 -8.356 -0.054 0.062 1.00 0.00 H new ATOM 0 HA ALA A 46 -6.795 -0.034 -2.289 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -5.083 0.900 -0.810 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -6.673 1.638 -0.503 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -6.032 0.409 0.613 1.00 0.00 H new ATOM 626 N ARG A 47 -6.292 -2.520 -0.251 1.00 0.00 N ATOM 627 CA ARG A 47 -5.623 -3.802 -0.106 1.00 0.00 C ATOM 628 C ARG A 47 -6.327 -4.866 -0.950 1.00 0.00 C ATOM 629 O ARG A 47 -5.690 -5.802 -1.432 1.00 0.00 O ATOM 630 CB ARG A 47 -5.605 -4.250 1.357 1.00 0.00 C ATOM 631 CG ARG A 47 -4.175 -4.517 1.831 1.00 0.00 C ATOM 632 CD ARG A 47 -4.131 -4.738 3.344 1.00 0.00 C ATOM 633 NE ARG A 47 -2.968 -5.581 3.699 1.00 0.00 N ATOM 634 CZ ARG A 47 -2.864 -6.883 3.398 1.00 0.00 C ATOM 635 NH1 ARG A 47 -3.853 -7.498 2.735 1.00 0.00 N ATOM 636 NH2 ARG A 47 -1.772 -7.569 3.760 1.00 0.00 N ATOM 0 H ARG A 47 -7.008 -2.331 0.450 1.00 0.00 H new ATOM 0 HA ARG A 47 -4.596 -3.682 -0.450 1.00 0.00 H new ATOM 0 HB2 ARG A 47 -6.062 -3.482 1.982 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -6.205 -5.153 1.472 1.00 0.00 H new ATOM 0 HG2 ARG A 47 -3.777 -5.394 1.320 1.00 0.00 H new ATOM 0 HG3 ARG A 47 -3.536 -3.675 1.564 1.00 0.00 H new ATOM 0 HD2 ARG A 47 -4.066 -3.779 3.858 1.00 0.00 H new ATOM 0 HD3 ARG A 47 -5.052 -5.216 3.677 1.00 0.00 H new ATOM 0 HE ARG A 47 -2.197 -5.144 4.204 1.00 0.00 H new ATOM 0 HH11 ARG A 47 -4.684 -6.975 2.460 1.00 0.00 H new ATOM 0 HH12 ARG A 47 -3.774 -8.489 2.506 1.00 0.00 H new ATOM 0 HH21 ARG A 47 -1.020 -7.101 4.265 1.00 0.00 H new ATOM 0 HH22 ARG A 47 -1.693 -8.560 3.531 1.00 0.00 H new ATOM 650 N LYS A 48 -7.630 -4.688 -1.104 1.00 0.00 N ATOM 651 CA LYS A 48 -8.427 -5.621 -1.882 1.00 0.00 C ATOM 652 C LYS A 48 -8.049 -5.500 -3.359 1.00 0.00 C ATOM 653 O LYS A 48 -7.901 -6.506 -4.051 1.00 0.00 O ATOM 654 CB LYS A 48 -9.918 -5.411 -1.609 1.00 0.00 C ATOM 655 CG LYS A 48 -10.260 -5.736 -0.153 1.00 0.00 C ATOM 656 CD LYS A 48 -11.613 -6.443 -0.052 1.00 0.00 C ATOM 657 CE LYS A 48 -12.757 -5.430 0.008 1.00 0.00 C ATOM 658 NZ LYS A 48 -13.363 -5.411 1.358 1.00 0.00 N ATOM 0 H LYS A 48 -8.155 -3.911 -0.703 1.00 0.00 H new ATOM 0 HA LYS A 48 -8.214 -6.647 -1.581 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -10.190 -4.378 -1.828 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -10.506 -6.043 -2.274 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -9.482 -6.369 0.274 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -10.281 -4.817 0.433 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -11.749 -7.100 -0.911 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -11.633 -7.073 0.838 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -12.385 -4.437 -0.244 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -13.515 -5.684 -0.733 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -14.138 -4.718 1.381 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -13.736 -6.355 1.584 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -12.641 -5.147 2.059 1.00 0.00 H new ATOM 672 N ALA A 49 -7.905 -4.258 -3.800 1.00 0.00 N ATOM 673 CA ALA A 49 -7.547 -3.992 -5.183 1.00 0.00 C ATOM 674 C ALA A 49 -6.115 -4.468 -5.436 1.00 0.00 C ATOM 675 O ALA A 49 -5.830 -5.064 -6.473 1.00 0.00 O ATOM 676 CB ALA A 49 -7.727 -2.502 -5.479 1.00 0.00 C ATOM 0 H ALA A 49 -8.030 -3.426 -3.224 1.00 0.00 H new ATOM 0 HA ALA A 49 -8.201 -4.541 -5.861 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -7.459 -2.302 -6.516 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -8.767 -2.221 -5.313 1.00 0.00 H new ATOM 0 HB3 ALA A 49 -7.084 -1.920 -4.819 1.00 0.00 H new ATOM 682 N LEU A 50 -5.253 -4.187 -4.470 1.00 0.00 N ATOM 683 CA LEU A 50 -3.858 -4.578 -4.575 1.00 0.00 C ATOM 684 C LEU A 50 -3.733 -6.080 -4.308 1.00 0.00 C ATOM 685 O LEU A 50 -2.648 -6.647 -4.428 1.00 0.00 O ATOM 686 CB LEU A 50 -2.988 -3.716 -3.658 1.00 0.00 C ATOM 687 CG LEU A 50 -3.056 -2.206 -3.895 1.00 0.00 C ATOM 688 CD1 LEU A 50 -2.616 -1.435 -2.649 1.00 0.00 C ATOM 689 CD2 LEU A 50 -2.245 -1.808 -5.131 1.00 0.00 C ATOM 0 H LEU A 50 -5.494 -3.693 -3.611 1.00 0.00 H new ATOM 0 HA LEU A 50 -3.488 -4.401 -5.585 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -3.275 -3.915 -2.625 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -1.952 -4.035 -3.768 1.00 0.00 H new ATOM 0 HG LEU A 50 -4.094 -1.937 -4.090 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -2.674 -0.364 -2.844 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -3.271 -1.687 -1.815 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -1.590 -1.703 -2.399 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -2.310 -0.730 -5.277 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -1.202 -2.093 -4.989 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -2.644 -2.318 -6.008 1.00 0.00 H new ATOM 701 N LYS A 51 -4.858 -6.680 -3.950 1.00 0.00 N ATOM 702 CA LYS A 51 -4.888 -8.105 -3.664 1.00 0.00 C ATOM 703 C LYS A 51 -5.146 -8.875 -4.961 1.00 0.00 C ATOM 704 O LYS A 51 -4.561 -9.933 -5.186 1.00 0.00 O ATOM 705 CB LYS A 51 -5.899 -8.408 -2.557 1.00 0.00 C ATOM 706 CG LYS A 51 -6.469 -9.820 -2.707 1.00 0.00 C ATOM 707 CD LYS A 51 -6.943 -10.366 -1.358 1.00 0.00 C ATOM 708 CE LYS A 51 -5.789 -11.018 -0.595 1.00 0.00 C ATOM 709 NZ LYS A 51 -6.051 -10.992 0.862 1.00 0.00 N ATOM 0 H LYS A 51 -5.756 -6.206 -3.851 1.00 0.00 H new ATOM 0 HA LYS A 51 -3.923 -8.438 -3.282 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -5.419 -8.307 -1.584 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -6.709 -7.679 -2.590 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -7.301 -9.807 -3.411 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -5.709 -10.481 -3.124 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -7.366 -9.557 -0.763 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -7.738 -11.095 -1.516 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -5.660 -12.048 -0.929 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -4.859 -10.493 -0.813 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -5.258 -11.438 1.365 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -6.152 -10.007 1.179 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -6.928 -11.513 1.066 1.00 0.00 H new ATOM 723 N ALA A 52 -6.024 -8.314 -5.780 1.00 0.00 N ATOM 724 CA ALA A 52 -6.367 -8.935 -7.048 1.00 0.00 C ATOM 725 C ALA A 52 -5.389 -8.460 -8.125 1.00 0.00 C ATOM 726 O ALA A 52 -4.976 -9.240 -8.981 1.00 0.00 O ATOM 727 CB ALA A 52 -7.821 -8.613 -7.398 1.00 0.00 C ATOM 0 H ALA A 52 -6.508 -7.436 -5.590 1.00 0.00 H new ATOM 0 HA ALA A 52 -6.281 -10.019 -6.980 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -8.078 -9.079 -8.349 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -8.477 -8.997 -6.617 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -7.945 -7.533 -7.478 1.00 0.00 H new ATOM 733 N SER A 53 -5.048 -7.182 -8.046 1.00 0.00 N ATOM 734 CA SER A 53 -4.127 -6.593 -9.004 1.00 0.00 C ATOM 735 C SER A 53 -2.704 -7.084 -8.731 1.00 0.00 C ATOM 736 O SER A 53 -2.061 -7.654 -9.612 1.00 0.00 O ATOM 737 CB SER A 53 -4.180 -5.065 -8.950 1.00 0.00 C ATOM 738 OG SER A 53 -5.512 -4.581 -8.799 1.00 0.00 O ATOM 0 H SER A 53 -5.393 -6.538 -7.334 1.00 0.00 H new ATOM 0 HA SER A 53 -4.427 -6.905 -10.004 1.00 0.00 H new ATOM 0 HB2 SER A 53 -3.569 -4.710 -8.120 1.00 0.00 H new ATOM 0 HB3 SER A 53 -3.747 -4.655 -9.862 1.00 0.00 H new ATOM 0 HG SER A 53 -5.725 -4.501 -7.846 1.00 0.00 H new ATOM 744 N GLY A 54 -2.254 -6.846 -7.508 1.00 0.00 N ATOM 745 CA GLY A 54 -0.919 -7.258 -7.109 1.00 0.00 C ATOM 746 C GLY A 54 0.056 -6.079 -7.157 1.00 0.00 C ATOM 747 O GLY A 54 0.944 -6.038 -8.007 1.00 0.00 O ATOM 0 H GLY A 54 -2.790 -6.373 -6.780 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -0.948 -7.670 -6.100 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -0.568 -8.052 -7.768 1.00 0.00 H new ATOM 751 N GLY A 55 -0.144 -5.149 -6.235 1.00 0.00 N ATOM 752 CA GLY A 55 0.706 -3.973 -6.162 1.00 0.00 C ATOM 753 C GLY A 55 0.299 -2.936 -7.211 1.00 0.00 C ATOM 754 O GLY A 55 0.083 -1.770 -6.885 1.00 0.00 O ATOM 0 H GLY A 55 -0.882 -5.186 -5.532 1.00 0.00 H new ATOM 0 HA2 GLY A 55 0.640 -3.534 -5.167 1.00 0.00 H new ATOM 0 HA3 GLY A 55 1.746 -4.262 -6.315 1.00 0.00 H new ATOM 758 N ASP A 56 0.206 -3.399 -8.449 1.00 0.00 N ATOM 759 CA ASP A 56 -0.172 -2.526 -9.547 1.00 0.00 C ATOM 760 C ASP A 56 -1.280 -1.579 -9.083 1.00 0.00 C ATOM 761 O ASP A 56 -2.410 -2.007 -8.851 1.00 0.00 O ATOM 762 CB ASP A 56 -0.705 -3.332 -10.733 1.00 0.00 C ATOM 763 CG ASP A 56 0.323 -4.238 -11.414 1.00 0.00 C ATOM 764 OD1 ASP A 56 1.411 -3.716 -11.741 1.00 0.00 O ATOM 765 OD2 ASP A 56 -0.002 -5.431 -11.593 1.00 0.00 O ATOM 0 H ASP A 56 0.386 -4.367 -8.716 1.00 0.00 H new ATOM 0 HA ASP A 56 0.714 -1.971 -9.856 1.00 0.00 H new ATOM 0 HB2 ASP A 56 -1.538 -3.946 -10.391 1.00 0.00 H new ATOM 0 HB3 ASP A 56 -1.104 -2.639 -11.474 1.00 0.00 H new ATOM 770 N ILE A 57 -0.918 -0.310 -8.961 1.00 0.00 N ATOM 771 CA ILE A 57 -1.868 0.701 -8.528 1.00 0.00 C ATOM 772 C ILE A 57 -2.906 0.924 -9.630 1.00 0.00 C ATOM 773 O ILE A 57 -4.107 0.806 -9.389 1.00 0.00 O ATOM 774 CB ILE A 57 -1.137 1.976 -8.105 1.00 0.00 C ATOM 775 CG1 ILE A 57 -0.225 1.713 -6.905 1.00 0.00 C ATOM 776 CG2 ILE A 57 -2.127 3.111 -7.835 1.00 0.00 C ATOM 777 CD1 ILE A 57 -1.039 1.293 -5.679 1.00 0.00 C ATOM 0 H ILE A 57 0.020 0.041 -9.154 1.00 0.00 H new ATOM 0 HA ILE A 57 -2.408 0.363 -7.644 1.00 0.00 H new ATOM 0 HB ILE A 57 -0.499 2.294 -8.930 1.00 0.00 H new ATOM 0 HG12 ILE A 57 0.493 0.932 -7.154 1.00 0.00 H new ATOM 0 HG13 ILE A 57 0.348 2.611 -6.675 1.00 0.00 H new ATOM 0 HG21 ILE A 57 -1.582 4.006 -7.536 1.00 0.00 H new ATOM 0 HG22 ILE A 57 -2.698 3.319 -8.740 1.00 0.00 H new ATOM 0 HG23 ILE A 57 -2.808 2.817 -7.036 1.00 0.00 H new ATOM 0 HD11 ILE A 57 -0.367 1.112 -4.840 1.00 0.00 H new ATOM 0 HD12 ILE A 57 -1.739 2.086 -5.418 1.00 0.00 H new ATOM 0 HD13 ILE A 57 -1.592 0.381 -5.904 1.00 0.00 H new ATOM 789 N GLU A 58 -2.406 1.242 -10.815 1.00 0.00 N ATOM 790 CA GLU A 58 -3.275 1.482 -11.954 1.00 0.00 C ATOM 791 C GLU A 58 -4.350 0.398 -12.039 1.00 0.00 C ATOM 792 O GLU A 58 -5.520 0.695 -12.277 1.00 0.00 O ATOM 793 CB GLU A 58 -2.469 1.559 -13.252 1.00 0.00 C ATOM 794 CG GLU A 58 -1.772 2.914 -13.386 1.00 0.00 C ATOM 795 CD GLU A 58 -0.290 2.738 -13.726 1.00 0.00 C ATOM 796 OE1 GLU A 58 0.494 2.555 -12.770 1.00 0.00 O ATOM 797 OE2 GLU A 58 0.025 2.790 -14.934 1.00 0.00 O ATOM 0 H GLU A 58 -1.410 1.339 -11.011 1.00 0.00 H new ATOM 0 HA GLU A 58 -3.768 2.444 -11.814 1.00 0.00 H new ATOM 0 HB2 GLU A 58 -1.727 0.761 -13.271 1.00 0.00 H new ATOM 0 HB3 GLU A 58 -3.130 1.400 -14.104 1.00 0.00 H new ATOM 0 HG2 GLU A 58 -2.260 3.502 -14.163 1.00 0.00 H new ATOM 0 HG3 GLU A 58 -1.871 3.472 -12.455 1.00 0.00 H new ATOM 804 N LYS A 59 -3.916 -0.839 -11.841 1.00 0.00 N ATOM 805 CA LYS A 59 -4.827 -1.969 -11.893 1.00 0.00 C ATOM 806 C LYS A 59 -5.765 -1.918 -10.686 1.00 0.00 C ATOM 807 O LYS A 59 -6.976 -2.082 -10.829 1.00 0.00 O ATOM 808 CB LYS A 59 -4.048 -3.280 -12.011 1.00 0.00 C ATOM 809 CG LYS A 59 -3.743 -3.607 -13.475 1.00 0.00 C ATOM 810 CD LYS A 59 -2.584 -4.600 -13.585 1.00 0.00 C ATOM 811 CE LYS A 59 -2.881 -5.675 -14.632 1.00 0.00 C ATOM 812 NZ LYS A 59 -3.580 -6.823 -14.013 1.00 0.00 N ATOM 0 H LYS A 59 -2.945 -1.083 -11.644 1.00 0.00 H new ATOM 0 HA LYS A 59 -5.451 -1.914 -12.785 1.00 0.00 H new ATOM 0 HB2 LYS A 59 -3.117 -3.206 -11.450 1.00 0.00 H new ATOM 0 HB3 LYS A 59 -4.624 -4.091 -11.566 1.00 0.00 H new ATOM 0 HG2 LYS A 59 -4.631 -4.024 -13.951 1.00 0.00 H new ATOM 0 HG3 LYS A 59 -3.494 -2.691 -14.012 1.00 0.00 H new ATOM 0 HD2 LYS A 59 -1.670 -4.070 -13.852 1.00 0.00 H new ATOM 0 HD3 LYS A 59 -2.409 -5.069 -12.617 1.00 0.00 H new ATOM 0 HE2 LYS A 59 -3.495 -5.255 -15.429 1.00 0.00 H new ATOM 0 HE3 LYS A 59 -1.951 -6.012 -15.090 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 -3.774 -7.543 -14.738 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 -2.981 -7.234 -13.268 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 -4.477 -6.500 -13.597 1.00 0.00 H new ATOM 826 N ALA A 60 -5.171 -1.691 -9.524 1.00 0.00 N ATOM 827 CA ALA A 60 -5.938 -1.616 -8.292 1.00 0.00 C ATOM 828 C ALA A 60 -7.025 -0.549 -8.438 1.00 0.00 C ATOM 829 O ALA A 60 -8.158 -0.750 -8.003 1.00 0.00 O ATOM 830 CB ALA A 60 -4.997 -1.333 -7.120 1.00 0.00 C ATOM 0 H ALA A 60 -4.166 -1.556 -9.409 1.00 0.00 H new ATOM 0 HA ALA A 60 -6.433 -2.566 -8.090 1.00 0.00 H new ATOM 0 HB1 ALA A 60 -5.573 -1.277 -6.196 1.00 0.00 H new ATOM 0 HB2 ALA A 60 -4.262 -2.134 -7.041 1.00 0.00 H new ATOM 0 HB3 ALA A 60 -4.484 -0.386 -7.286 1.00 0.00 H new ATOM 836 N THR A 61 -6.642 0.561 -9.050 1.00 0.00 N ATOM 837 CA THR A 61 -7.570 1.660 -9.258 1.00 0.00 C ATOM 838 C THR A 61 -8.771 1.194 -10.083 1.00 0.00 C ATOM 839 O THR A 61 -9.873 1.720 -9.934 1.00 0.00 O ATOM 840 CB THR A 61 -6.799 2.813 -9.904 1.00 0.00 C ATOM 841 OG1 THR A 61 -5.766 3.108 -8.968 1.00 0.00 O ATOM 842 CG2 THR A 61 -7.621 4.102 -9.970 1.00 0.00 C ATOM 0 H THR A 61 -5.701 0.724 -9.409 1.00 0.00 H new ATOM 0 HA THR A 61 -7.982 2.015 -8.313 1.00 0.00 H new ATOM 0 HB THR A 61 -6.492 2.526 -10.910 1.00 0.00 H new ATOM 0 HG1 THR A 61 -5.021 2.485 -9.096 1.00 0.00 H new ATOM 0 HG21 THR A 61 -7.028 4.888 -10.437 1.00 0.00 H new ATOM 0 HG22 THR A 61 -8.522 3.929 -10.559 1.00 0.00 H new ATOM 0 HG23 THR A 61 -7.900 4.408 -8.962 1.00 0.00 H new ATOM 850 N ASP A 62 -8.518 0.212 -10.936 1.00 0.00 N ATOM 851 CA ASP A 62 -9.565 -0.330 -11.786 1.00 0.00 C ATOM 852 C ASP A 62 -10.387 -1.345 -10.989 1.00 0.00 C ATOM 853 O ASP A 62 -11.615 -1.272 -10.964 1.00 0.00 O ATOM 854 CB ASP A 62 -8.972 -1.050 -12.999 1.00 0.00 C ATOM 855 CG ASP A 62 -9.975 -1.388 -14.103 1.00 0.00 C ATOM 856 OD1 ASP A 62 -10.910 -0.579 -14.289 1.00 0.00 O ATOM 857 OD2 ASP A 62 -9.785 -2.448 -14.737 1.00 0.00 O ATOM 0 H ASP A 62 -7.603 -0.222 -11.057 1.00 0.00 H new ATOM 0 HA ASP A 62 -10.186 0.498 -12.127 1.00 0.00 H new ATOM 0 HB2 ASP A 62 -8.184 -0.428 -13.423 1.00 0.00 H new ATOM 0 HB3 ASP A 62 -8.502 -1.973 -12.661 1.00 0.00 H new ATOM 862 N TRP A 63 -9.677 -2.268 -10.356 1.00 0.00 N ATOM 863 CA TRP A 63 -10.326 -3.296 -9.561 1.00 0.00 C ATOM 864 C TRP A 63 -11.415 -2.626 -8.720 1.00 0.00 C ATOM 865 O TRP A 63 -12.556 -3.083 -8.698 1.00 0.00 O ATOM 866 CB TRP A 63 -9.305 -4.062 -8.717 1.00 0.00 C ATOM 867 CG TRP A 63 -9.893 -5.255 -7.961 1.00 0.00 C ATOM 868 CD1 TRP A 63 -9.950 -6.535 -8.354 1.00 0.00 C ATOM 869 CD2 TRP A 63 -10.509 -5.227 -6.656 1.00 0.00 C ATOM 870 NE1 TRP A 63 -10.555 -7.330 -7.403 1.00 0.00 N ATOM 871 CE2 TRP A 63 -10.906 -6.510 -6.337 1.00 0.00 C ATOM 872 CE3 TRP A 63 -10.724 -4.153 -5.774 1.00 0.00 C ATOM 873 CZ2 TRP A 63 -11.541 -6.839 -5.134 1.00 0.00 C ATOM 874 CZ3 TRP A 63 -11.361 -4.499 -4.576 1.00 0.00 C ATOM 875 CH2 TRP A 63 -11.766 -5.785 -4.240 1.00 0.00 C ATOM 0 H TRP A 63 -8.659 -2.325 -10.378 1.00 0.00 H new ATOM 0 HA TRP A 63 -10.792 -4.043 -10.203 1.00 0.00 H new ATOM 0 HB2 TRP A 63 -8.504 -4.415 -9.366 1.00 0.00 H new ATOM 0 HB3 TRP A 63 -8.854 -3.376 -7.999 1.00 0.00 H new ATOM 0 HD1 TRP A 63 -9.570 -6.898 -9.297 1.00 0.00 H new ATOM 0 HE1 TRP A 63 -10.715 -8.335 -7.470 1.00 0.00 H new ATOM 0 HE3 TRP A 63 -10.422 -3.142 -6.003 1.00 0.00 H new ATOM 0 HZ2 TRP A 63 -11.841 -7.851 -4.907 1.00 0.00 H new ATOM 0 HZ3 TRP A 63 -11.551 -3.711 -3.863 1.00 0.00 H new ATOM 0 HH2 TRP A 63 -12.252 -5.971 -3.294 1.00 0.00 H new ATOM 886 N VAL A 64 -11.023 -1.554 -8.048 1.00 0.00 N ATOM 887 CA VAL A 64 -11.951 -0.816 -7.208 1.00 0.00 C ATOM 888 C VAL A 64 -13.287 -0.668 -7.938 1.00 0.00 C ATOM 889 O VAL A 64 -14.340 -0.977 -7.383 1.00 0.00 O ATOM 890 CB VAL A 64 -11.338 0.527 -6.804 1.00 0.00 C ATOM 891 CG1 VAL A 64 -12.345 1.377 -6.028 1.00 0.00 C ATOM 892 CG2 VAL A 64 -10.054 0.323 -5.997 1.00 0.00 C ATOM 0 H VAL A 64 -10.075 -1.178 -8.068 1.00 0.00 H new ATOM 0 HA VAL A 64 -12.145 -1.361 -6.284 1.00 0.00 H new ATOM 0 HB VAL A 64 -11.078 1.065 -7.716 1.00 0.00 H new ATOM 0 HG11 VAL A 64 -11.885 2.326 -5.753 1.00 0.00 H new ATOM 0 HG12 VAL A 64 -13.219 1.565 -6.651 1.00 0.00 H new ATOM 0 HG13 VAL A 64 -12.650 0.847 -5.126 1.00 0.00 H new ATOM 0 HG21 VAL A 64 -9.639 1.293 -5.723 1.00 0.00 H new ATOM 0 HG22 VAL A 64 -10.278 -0.244 -5.094 1.00 0.00 H new ATOM 0 HG23 VAL A 64 -9.329 -0.225 -6.599 1.00 0.00 H new ATOM 902 N PHE A 65 -13.200 -0.196 -9.173 1.00 0.00 N ATOM 903 CA PHE A 65 -14.389 -0.004 -9.986 1.00 0.00 C ATOM 904 C PHE A 65 -14.881 -1.333 -10.562 1.00 0.00 C ATOM 905 O PHE A 65 -16.031 -1.717 -10.353 1.00 0.00 O ATOM 906 CB PHE A 65 -13.998 0.924 -11.138 1.00 0.00 C ATOM 907 CG PHE A 65 -13.037 2.044 -10.736 1.00 0.00 C ATOM 908 CD1 PHE A 65 -13.151 2.633 -9.515 1.00 0.00 C ATOM 909 CD2 PHE A 65 -12.068 2.451 -11.599 1.00 0.00 C ATOM 910 CE1 PHE A 65 -12.259 3.673 -9.142 1.00 0.00 C ATOM 911 CE2 PHE A 65 -11.176 3.491 -11.226 1.00 0.00 C ATOM 912 CZ PHE A 65 -11.290 4.080 -10.006 1.00 0.00 C ATOM 0 H PHE A 65 -12.325 0.059 -9.630 1.00 0.00 H new ATOM 0 HA PHE A 65 -15.191 0.416 -9.379 1.00 0.00 H new ATOM 0 HB2 PHE A 65 -13.538 0.331 -11.929 1.00 0.00 H new ATOM 0 HB3 PHE A 65 -14.902 1.367 -11.557 1.00 0.00 H new ATOM 0 HD1 PHE A 65 -13.920 2.310 -8.829 1.00 0.00 H new ATOM 0 HD2 PHE A 65 -11.977 1.983 -12.568 1.00 0.00 H new ATOM 0 HE1 PHE A 65 -12.350 4.141 -8.173 1.00 0.00 H new ATOM 0 HE2 PHE A 65 -10.407 3.814 -11.912 1.00 0.00 H new ATOM 0 HZ PHE A 65 -10.611 4.871 -9.723 1.00 0.00 H new