USER MOD reduce.3.24.130724 H: found=0, std=0, add=278, rem=0, adj=7 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= -0.122 X(o=-0.12,f=-0.42) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 32 SER OG : rot 150:sc= -0.706 USER MOD Single : A 35 THR OG1 : rot 83:sc= 1.01 USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 48 LYS NZ :NH3+ 149:sc= 0 (180deg=-0.156) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 SER OG : rot 64:sc= -0.393 USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 THR OG1 : rot 78:sc= 0.937 USER MOD ----------------------------------------------------------------- ATOM 355 N ILE A 28 1.213 -7.197 -1.002 1.00 0.00 N ATOM 356 CA ILE A 28 0.637 -5.868 -1.113 1.00 0.00 C ATOM 357 C ILE A 28 1.521 -4.868 -0.364 1.00 0.00 C ATOM 358 O ILE A 28 1.510 -4.825 0.865 1.00 0.00 O ATOM 359 CB ILE A 28 -0.819 -5.874 -0.642 1.00 0.00 C ATOM 360 CG1 ILE A 28 -1.670 -6.809 -1.504 1.00 0.00 C ATOM 361 CG2 ILE A 28 -1.389 -4.455 -0.602 1.00 0.00 C ATOM 362 CD1 ILE A 28 -3.069 -6.981 -0.910 1.00 0.00 C ATOM 0 HA ILE A 28 0.610 -5.551 -2.156 1.00 0.00 H new ATOM 0 HB ILE A 28 -0.846 -6.260 0.377 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -1.747 -6.408 -2.515 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -1.183 -7.781 -1.583 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -2.425 -4.488 -0.264 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -0.802 -3.846 0.086 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -1.347 -4.018 -1.600 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -3.653 -7.650 -1.542 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -2.990 -7.405 0.091 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -3.563 -6.011 -0.855 1.00 0.00 H new ATOM 374 N ASP A 29 2.264 -4.090 -1.137 1.00 0.00 N ATOM 375 CA ASP A 29 3.153 -3.094 -0.562 1.00 0.00 C ATOM 376 C ASP A 29 2.343 -2.147 0.326 1.00 0.00 C ATOM 377 O ASP A 29 1.248 -1.727 -0.046 1.00 0.00 O ATOM 378 CB ASP A 29 3.825 -2.260 -1.654 1.00 0.00 C ATOM 379 CG ASP A 29 4.299 -3.053 -2.874 1.00 0.00 C ATOM 380 OD1 ASP A 29 5.300 -3.786 -2.720 1.00 0.00 O ATOM 381 OD2 ASP A 29 3.650 -2.908 -3.932 1.00 0.00 O ATOM 0 H ASP A 29 2.269 -4.129 -2.156 1.00 0.00 H new ATOM 0 HA ASP A 29 3.917 -3.616 0.014 1.00 0.00 H new ATOM 0 HB2 ASP A 29 3.125 -1.494 -1.987 1.00 0.00 H new ATOM 0 HB3 ASP A 29 4.681 -1.743 -1.220 1.00 0.00 H new ATOM 386 N GLN A 30 2.913 -1.838 1.481 1.00 0.00 N ATOM 387 CA GLN A 30 2.258 -0.948 2.424 1.00 0.00 C ATOM 388 C GLN A 30 2.113 0.450 1.822 1.00 0.00 C ATOM 389 O GLN A 30 1.121 1.136 2.066 1.00 0.00 O ATOM 390 CB GLN A 30 3.020 -0.898 3.750 1.00 0.00 C ATOM 391 CG GLN A 30 2.250 -0.088 4.795 1.00 0.00 C ATOM 392 CD GLN A 30 1.221 -0.961 5.517 1.00 0.00 C ATOM 393 OE1 GLN A 30 1.493 -2.080 5.920 1.00 0.00 O ATOM 394 NE2 GLN A 30 0.029 -0.389 5.656 1.00 0.00 N ATOM 0 H GLN A 30 3.821 -2.188 1.785 1.00 0.00 H new ATOM 0 HA GLN A 30 1.261 -1.338 2.630 1.00 0.00 H new ATOM 0 HB2 GLN A 30 3.183 -1.911 4.118 1.00 0.00 H new ATOM 0 HB3 GLN A 30 4.003 -0.454 3.592 1.00 0.00 H new ATOM 0 HG2 GLN A 30 2.947 0.333 5.519 1.00 0.00 H new ATOM 0 HG3 GLN A 30 1.747 0.750 4.312 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -0.131 0.551 5.295 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -0.726 -0.891 6.124 1.00 0.00 H new ATOM 403 N SER A 31 3.116 0.832 1.045 1.00 0.00 N ATOM 404 CA SER A 31 3.113 2.137 0.405 1.00 0.00 C ATOM 405 C SER A 31 2.005 2.200 -0.648 1.00 0.00 C ATOM 406 O SER A 31 1.388 3.247 -0.843 1.00 0.00 O ATOM 407 CB SER A 31 4.470 2.441 -0.233 1.00 0.00 C ATOM 408 OG SER A 31 4.994 3.694 0.199 1.00 0.00 O ATOM 0 H SER A 31 3.937 0.261 0.844 1.00 0.00 H new ATOM 0 HA SER A 31 2.924 2.892 1.168 1.00 0.00 H new ATOM 0 HB2 SER A 31 5.174 1.648 0.017 1.00 0.00 H new ATOM 0 HB3 SER A 31 4.368 2.445 -1.318 1.00 0.00 H new ATOM 0 HG SER A 31 5.862 3.851 -0.229 1.00 0.00 H new ATOM 414 N SER A 32 1.785 1.067 -1.299 1.00 0.00 N ATOM 415 CA SER A 32 0.762 0.981 -2.327 1.00 0.00 C ATOM 416 C SER A 32 -0.619 1.210 -1.711 1.00 0.00 C ATOM 417 O SER A 32 -1.380 2.056 -2.180 1.00 0.00 O ATOM 418 CB SER A 32 0.809 -0.373 -3.038 1.00 0.00 C ATOM 419 OG SER A 32 2.059 -0.592 -3.687 1.00 0.00 O ATOM 0 H SER A 32 2.298 0.201 -1.134 1.00 0.00 H new ATOM 0 HA SER A 32 0.955 1.757 -3.068 1.00 0.00 H new ATOM 0 HB2 SER A 32 0.632 -1.169 -2.314 1.00 0.00 H new ATOM 0 HB3 SER A 32 0.005 -0.425 -3.772 1.00 0.00 H new ATOM 0 HG SER A 32 2.251 -1.553 -3.711 1.00 0.00 H new ATOM 425 N VAL A 33 -0.902 0.441 -0.670 1.00 0.00 N ATOM 426 CA VAL A 33 -2.179 0.549 0.015 1.00 0.00 C ATOM 427 C VAL A 33 -2.477 2.022 0.301 1.00 0.00 C ATOM 428 O VAL A 33 -3.627 2.452 0.229 1.00 0.00 O ATOM 429 CB VAL A 33 -2.171 -0.316 1.277 1.00 0.00 C ATOM 430 CG1 VAL A 33 -3.453 -0.116 2.087 1.00 0.00 C ATOM 431 CG2 VAL A 33 -1.966 -1.792 0.929 1.00 0.00 C ATOM 0 H VAL A 33 -0.269 -0.259 -0.284 1.00 0.00 H new ATOM 0 HA VAL A 33 -2.984 0.172 -0.616 1.00 0.00 H new ATOM 0 HB VAL A 33 -1.332 0.002 1.896 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -3.422 -0.742 2.979 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -3.538 0.930 2.381 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -4.314 -0.393 1.479 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -1.964 -2.385 1.844 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -2.775 -2.129 0.280 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -1.013 -1.916 0.415 1.00 0.00 H new ATOM 441 N ASP A 34 -1.420 2.755 0.619 1.00 0.00 N ATOM 442 CA ASP A 34 -1.553 4.171 0.917 1.00 0.00 C ATOM 443 C ASP A 34 -1.702 4.950 -0.391 1.00 0.00 C ATOM 444 O ASP A 34 -2.406 5.958 -0.441 1.00 0.00 O ATOM 445 CB ASP A 34 -0.315 4.700 1.644 1.00 0.00 C ATOM 446 CG ASP A 34 -0.473 6.091 2.261 1.00 0.00 C ATOM 447 OD1 ASP A 34 -0.891 7.000 1.512 1.00 0.00 O ATOM 448 OD2 ASP A 34 -0.171 6.214 3.468 1.00 0.00 O ATOM 0 H ASP A 34 -0.467 2.395 0.677 1.00 0.00 H new ATOM 0 HA ASP A 34 -2.428 4.301 1.554 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -0.047 3.997 2.433 1.00 0.00 H new ATOM 0 HB3 ASP A 34 0.518 4.723 0.942 1.00 0.00 H new ATOM 453 N THR A 35 -1.027 4.455 -1.418 1.00 0.00 N ATOM 454 CA THR A 35 -1.076 5.092 -2.723 1.00 0.00 C ATOM 455 C THR A 35 -2.522 5.196 -3.213 1.00 0.00 C ATOM 456 O THR A 35 -2.842 6.052 -4.036 1.00 0.00 O ATOM 457 CB THR A 35 -0.169 4.303 -3.669 1.00 0.00 C ATOM 458 OG1 THR A 35 1.119 4.386 -3.065 1.00 0.00 O ATOM 459 CG2 THR A 35 0.009 4.994 -5.023 1.00 0.00 C ATOM 0 H THR A 35 -0.443 3.620 -1.373 1.00 0.00 H new ATOM 0 HA THR A 35 -0.708 6.117 -2.676 1.00 0.00 H new ATOM 0 HB THR A 35 -0.584 3.307 -3.822 1.00 0.00 H new ATOM 0 HG1 THR A 35 1.196 3.706 -2.364 1.00 0.00 H new ATOM 0 HG21 THR A 35 0.661 4.392 -5.656 1.00 0.00 H new ATOM 0 HG22 THR A 35 -0.962 5.105 -5.505 1.00 0.00 H new ATOM 0 HG23 THR A 35 0.455 5.977 -4.874 1.00 0.00 H new ATOM 467 N LEU A 36 -3.356 4.312 -2.686 1.00 0.00 N ATOM 468 CA LEU A 36 -4.760 4.293 -3.059 1.00 0.00 C ATOM 469 C LEU A 36 -5.567 5.093 -2.034 1.00 0.00 C ATOM 470 O LEU A 36 -6.696 5.497 -2.306 1.00 0.00 O ATOM 471 CB LEU A 36 -5.248 2.854 -3.236 1.00 0.00 C ATOM 472 CG LEU A 36 -4.834 2.161 -4.536 1.00 0.00 C ATOM 473 CD1 LEU A 36 -4.554 0.675 -4.300 1.00 0.00 C ATOM 474 CD2 LEU A 36 -5.880 2.380 -5.631 1.00 0.00 C ATOM 0 H LEU A 36 -3.086 3.604 -2.004 1.00 0.00 H new ATOM 0 HA LEU A 36 -4.903 4.776 -4.026 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -4.881 2.261 -2.398 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -6.336 2.850 -3.176 1.00 0.00 H new ATOM 0 HG LEU A 36 -3.905 2.613 -4.883 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -4.262 0.206 -5.240 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -3.748 0.567 -3.575 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -5.453 0.192 -3.917 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -5.561 1.877 -6.544 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -6.837 1.971 -5.307 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -5.988 3.448 -5.823 1.00 0.00 H new ATOM 486 N LEU A 37 -4.955 5.299 -0.877 1.00 0.00 N ATOM 487 CA LEU A 37 -5.601 6.045 0.190 1.00 0.00 C ATOM 488 C LEU A 37 -5.729 7.512 -0.224 1.00 0.00 C ATOM 489 O LEU A 37 -6.822 8.076 -0.194 1.00 0.00 O ATOM 490 CB LEU A 37 -4.859 5.841 1.512 1.00 0.00 C ATOM 491 CG LEU A 37 -5.104 4.507 2.220 1.00 0.00 C ATOM 492 CD1 LEU A 37 -4.097 4.294 3.352 1.00 0.00 C ATOM 493 CD2 LEU A 37 -6.549 4.404 2.711 1.00 0.00 C ATOM 0 H LEU A 37 -4.018 4.962 -0.655 1.00 0.00 H new ATOM 0 HA LEU A 37 -6.611 5.672 0.358 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -3.790 5.939 1.324 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -5.139 6.647 2.191 1.00 0.00 H new ATOM 0 HG LEU A 37 -4.952 3.704 1.498 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -4.293 3.339 3.839 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -3.086 4.293 2.944 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -4.193 5.099 4.081 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -6.696 3.446 3.210 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -6.754 5.214 3.411 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -7.228 4.478 1.862 1.00 0.00 H new ATOM 505 N SER A 38 -4.597 8.088 -0.601 1.00 0.00 N ATOM 506 CA SER A 38 -4.569 9.479 -1.020 1.00 0.00 C ATOM 507 C SER A 38 -5.537 9.695 -2.184 1.00 0.00 C ATOM 508 O SER A 38 -6.318 10.646 -2.179 1.00 0.00 O ATOM 509 CB SER A 38 -3.155 9.905 -1.420 1.00 0.00 C ATOM 510 OG SER A 38 -2.831 11.205 -0.934 1.00 0.00 O ATOM 0 H SER A 38 -3.693 7.617 -0.625 1.00 0.00 H new ATOM 0 HA SER A 38 -4.881 10.096 -0.177 1.00 0.00 H new ATOM 0 HB2 SER A 38 -2.436 9.183 -1.032 1.00 0.00 H new ATOM 0 HB3 SER A 38 -3.066 9.892 -2.506 1.00 0.00 H new ATOM 0 HG SER A 38 -1.920 11.439 -1.209 1.00 0.00 H new ATOM 516 N PHE A 39 -5.456 8.796 -3.154 1.00 0.00 N ATOM 517 CA PHE A 39 -6.316 8.876 -4.323 1.00 0.00 C ATOM 518 C PHE A 39 -7.771 9.118 -3.917 1.00 0.00 C ATOM 519 O PHE A 39 -8.440 9.983 -4.480 1.00 0.00 O ATOM 520 CB PHE A 39 -6.217 7.530 -5.044 1.00 0.00 C ATOM 521 CG PHE A 39 -5.065 7.445 -6.047 1.00 0.00 C ATOM 522 CD1 PHE A 39 -3.821 7.864 -5.691 1.00 0.00 C ATOM 523 CD2 PHE A 39 -5.284 6.950 -7.294 1.00 0.00 C ATOM 524 CE1 PHE A 39 -2.751 7.784 -6.622 1.00 0.00 C ATOM 525 CE2 PHE A 39 -4.215 6.871 -8.225 1.00 0.00 C ATOM 526 CZ PHE A 39 -2.971 7.290 -7.869 1.00 0.00 C ATOM 0 H PHE A 39 -4.808 8.008 -3.154 1.00 0.00 H new ATOM 0 HA PHE A 39 -6.002 9.703 -4.960 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -6.099 6.740 -4.302 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -7.155 7.339 -5.566 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -3.647 8.258 -4.700 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -6.272 6.617 -7.577 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -1.763 8.116 -6.339 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -4.390 6.478 -9.216 1.00 0.00 H new ATOM 0 HZ PHE A 39 -2.158 7.230 -8.577 1.00 0.00 H new ATOM 536 N GLY A 40 -8.218 8.338 -2.944 1.00 0.00 N ATOM 537 CA GLY A 40 -9.582 8.457 -2.456 1.00 0.00 C ATOM 538 C GLY A 40 -10.271 7.091 -2.416 1.00 0.00 C ATOM 539 O GLY A 40 -11.336 6.912 -3.004 1.00 0.00 O ATOM 0 H GLY A 40 -7.660 7.621 -2.480 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -9.578 8.896 -1.458 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -10.145 9.133 -3.099 1.00 0.00 H new ATOM 543 N PHE A 41 -9.634 6.163 -1.717 1.00 0.00 N ATOM 544 CA PHE A 41 -10.172 4.819 -1.593 1.00 0.00 C ATOM 545 C PHE A 41 -10.016 4.296 -0.163 1.00 0.00 C ATOM 546 O PHE A 41 -9.151 4.757 0.579 1.00 0.00 O ATOM 547 CB PHE A 41 -9.369 3.926 -2.540 1.00 0.00 C ATOM 548 CG PHE A 41 -9.379 4.396 -3.996 1.00 0.00 C ATOM 549 CD1 PHE A 41 -10.559 4.677 -4.612 1.00 0.00 C ATOM 550 CD2 PHE A 41 -8.209 4.533 -4.675 1.00 0.00 C ATOM 551 CE1 PHE A 41 -10.569 5.112 -5.963 1.00 0.00 C ATOM 552 CE2 PHE A 41 -8.219 4.969 -6.026 1.00 0.00 C ATOM 553 CZ PHE A 41 -9.399 5.250 -6.642 1.00 0.00 C ATOM 0 H PHE A 41 -8.750 6.315 -1.231 1.00 0.00 H new ATOM 0 HA PHE A 41 -11.234 4.820 -1.838 1.00 0.00 H new ATOM 0 HB2 PHE A 41 -8.337 3.879 -2.191 1.00 0.00 H new ATOM 0 HB3 PHE A 41 -9.768 2.913 -2.493 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -11.489 4.569 -4.073 1.00 0.00 H new ATOM 0 HD2 PHE A 41 -7.272 4.310 -4.186 1.00 0.00 H new ATOM 0 HE1 PHE A 41 -11.506 5.333 -6.452 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -7.289 5.078 -6.565 1.00 0.00 H new ATOM 0 HZ PHE A 41 -9.406 5.582 -7.670 1.00 0.00 H new ATOM 563 N ALA A 42 -10.868 3.341 0.179 1.00 0.00 N ATOM 564 CA ALA A 42 -10.836 2.750 1.506 1.00 0.00 C ATOM 565 C ALA A 42 -9.520 1.991 1.690 1.00 0.00 C ATOM 566 O ALA A 42 -9.003 1.399 0.744 1.00 0.00 O ATOM 567 CB ALA A 42 -12.059 1.851 1.695 1.00 0.00 C ATOM 0 H ALA A 42 -11.585 2.962 -0.440 1.00 0.00 H new ATOM 0 HA ALA A 42 -10.880 3.524 2.272 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -12.034 1.408 2.691 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -12.967 2.444 1.584 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -12.048 1.060 0.945 1.00 0.00 H new ATOM 573 N GLU A 43 -9.016 2.033 2.915 1.00 0.00 N ATOM 574 CA GLU A 43 -7.770 1.356 3.234 1.00 0.00 C ATOM 575 C GLU A 43 -7.895 -0.144 2.960 1.00 0.00 C ATOM 576 O GLU A 43 -6.903 -0.811 2.672 1.00 0.00 O ATOM 577 CB GLU A 43 -7.362 1.616 4.686 1.00 0.00 C ATOM 578 CG GLU A 43 -5.923 1.165 4.940 1.00 0.00 C ATOM 579 CD GLU A 43 -5.855 0.177 6.106 1.00 0.00 C ATOM 580 OE1 GLU A 43 -5.820 0.660 7.258 1.00 0.00 O ATOM 581 OE2 GLU A 43 -5.839 -1.040 5.818 1.00 0.00 O ATOM 0 H GLU A 43 -9.447 2.525 3.698 1.00 0.00 H new ATOM 0 HA GLU A 43 -6.986 1.758 2.592 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -7.459 2.678 4.910 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -8.037 1.086 5.358 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -5.520 0.700 4.041 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -5.299 2.032 5.157 1.00 0.00 H new ATOM 588 N ASP A 44 -9.124 -0.631 3.059 1.00 0.00 N ATOM 589 CA ASP A 44 -9.391 -2.040 2.825 1.00 0.00 C ATOM 590 C ASP A 44 -9.378 -2.313 1.319 1.00 0.00 C ATOM 591 O ASP A 44 -8.654 -3.191 0.851 1.00 0.00 O ATOM 592 CB ASP A 44 -10.767 -2.436 3.365 1.00 0.00 C ATOM 593 CG ASP A 44 -10.822 -3.802 4.053 1.00 0.00 C ATOM 594 OD1 ASP A 44 -9.926 -4.622 3.758 1.00 0.00 O ATOM 595 OD2 ASP A 44 -11.758 -3.994 4.858 1.00 0.00 O ATOM 0 H ASP A 44 -9.945 -0.075 3.298 1.00 0.00 H new ATOM 0 HA ASP A 44 -8.622 -2.619 3.336 1.00 0.00 H new ATOM 0 HB2 ASP A 44 -11.096 -1.675 4.073 1.00 0.00 H new ATOM 0 HB3 ASP A 44 -11.479 -2.432 2.540 1.00 0.00 H new ATOM 600 N VAL A 45 -10.186 -1.546 0.603 1.00 0.00 N ATOM 601 CA VAL A 45 -10.277 -1.695 -0.839 1.00 0.00 C ATOM 602 C VAL A 45 -8.877 -1.584 -1.448 1.00 0.00 C ATOM 603 O VAL A 45 -8.561 -2.274 -2.415 1.00 0.00 O ATOM 604 CB VAL A 45 -11.260 -0.672 -1.410 1.00 0.00 C ATOM 605 CG1 VAL A 45 -10.940 -0.361 -2.874 1.00 0.00 C ATOM 606 CG2 VAL A 45 -12.704 -1.153 -1.255 1.00 0.00 C ATOM 0 H VAL A 45 -10.784 -0.819 0.995 1.00 0.00 H new ATOM 0 HA VAL A 45 -10.667 -2.679 -1.097 1.00 0.00 H new ATOM 0 HB VAL A 45 -11.151 0.251 -0.840 1.00 0.00 H new ATOM 0 HG11 VAL A 45 -11.654 0.369 -3.255 1.00 0.00 H new ATOM 0 HG12 VAL A 45 -9.931 0.045 -2.948 1.00 0.00 H new ATOM 0 HG13 VAL A 45 -11.007 -1.276 -3.463 1.00 0.00 H new ATOM 0 HG21 VAL A 45 -13.382 -0.407 -1.669 1.00 0.00 H new ATOM 0 HG22 VAL A 45 -12.833 -2.096 -1.787 1.00 0.00 H new ATOM 0 HG23 VAL A 45 -12.927 -1.300 -0.198 1.00 0.00 H new ATOM 616 N ALA A 46 -8.077 -0.709 -0.856 1.00 0.00 N ATOM 617 CA ALA A 46 -6.719 -0.499 -1.327 1.00 0.00 C ATOM 618 C ALA A 46 -5.954 -1.823 -1.273 1.00 0.00 C ATOM 619 O ALA A 46 -5.126 -2.101 -2.139 1.00 0.00 O ATOM 620 CB ALA A 46 -6.052 0.595 -0.491 1.00 0.00 C ATOM 0 H ALA A 46 -8.344 -0.137 -0.054 1.00 0.00 H new ATOM 0 HA ALA A 46 -6.720 -0.162 -2.364 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -5.033 0.753 -0.844 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -6.617 1.522 -0.588 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -6.030 0.291 0.555 1.00 0.00 H new ATOM 626 N ARG A 47 -6.259 -2.604 -0.248 1.00 0.00 N ATOM 627 CA ARG A 47 -5.610 -3.892 -0.069 1.00 0.00 C ATOM 628 C ARG A 47 -6.319 -4.963 -0.901 1.00 0.00 C ATOM 629 O ARG A 47 -5.705 -5.951 -1.301 1.00 0.00 O ATOM 630 CB ARG A 47 -5.616 -4.313 1.402 1.00 0.00 C ATOM 631 CG ARG A 47 -4.325 -3.880 2.100 1.00 0.00 C ATOM 632 CD ARG A 47 -4.412 -4.117 3.609 1.00 0.00 C ATOM 633 NE ARG A 47 -3.113 -4.607 4.120 1.00 0.00 N ATOM 634 CZ ARG A 47 -2.049 -3.823 4.342 1.00 0.00 C ATOM 635 NH1 ARG A 47 -2.124 -2.508 4.100 1.00 0.00 N ATOM 636 NH2 ARG A 47 -0.910 -4.355 4.807 1.00 0.00 N ATOM 0 H ARG A 47 -6.947 -2.370 0.468 1.00 0.00 H new ATOM 0 HA ARG A 47 -4.577 -3.792 -0.402 1.00 0.00 H new ATOM 0 HB2 ARG A 47 -6.474 -3.869 1.908 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -5.728 -5.395 1.474 1.00 0.00 H new ATOM 0 HG2 ARG A 47 -3.481 -4.435 1.689 1.00 0.00 H new ATOM 0 HG3 ARG A 47 -4.138 -2.824 1.904 1.00 0.00 H new ATOM 0 HD2 ARG A 47 -4.686 -3.191 4.116 1.00 0.00 H new ATOM 0 HD3 ARG A 47 -5.195 -4.843 3.827 1.00 0.00 H new ATOM 0 HE ARG A 47 -3.021 -5.604 4.316 1.00 0.00 H new ATOM 0 HH11 ARG A 47 -2.991 -2.103 3.747 1.00 0.00 H new ATOM 0 HH12 ARG A 47 -1.314 -1.911 4.269 1.00 0.00 H new ATOM 0 HH21 ARG A 47 -0.853 -5.356 4.992 1.00 0.00 H new ATOM 0 HH22 ARG A 47 -0.100 -3.758 4.976 1.00 0.00 H new ATOM 650 N LYS A 48 -7.602 -4.731 -1.137 1.00 0.00 N ATOM 651 CA LYS A 48 -8.401 -5.663 -1.914 1.00 0.00 C ATOM 652 C LYS A 48 -8.058 -5.509 -3.397 1.00 0.00 C ATOM 653 O LYS A 48 -7.955 -6.499 -4.120 1.00 0.00 O ATOM 654 CB LYS A 48 -9.888 -5.481 -1.605 1.00 0.00 C ATOM 655 CG LYS A 48 -10.173 -5.721 -0.121 1.00 0.00 C ATOM 656 CD LYS A 48 -11.557 -6.343 0.078 1.00 0.00 C ATOM 657 CE LYS A 48 -12.617 -5.263 0.300 1.00 0.00 C ATOM 658 NZ LYS A 48 -13.882 -5.632 -0.372 1.00 0.00 N ATOM 0 H LYS A 48 -8.108 -3.911 -0.804 1.00 0.00 H new ATOM 0 HA LYS A 48 -8.165 -6.690 -1.637 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -10.200 -4.474 -1.881 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -10.476 -6.173 -2.208 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -9.411 -6.379 0.298 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -10.113 -4.778 0.422 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -11.820 -6.941 -0.795 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -11.536 -7.019 0.933 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -12.791 -5.130 1.368 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -12.258 -4.309 -0.086 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -14.685 -5.243 0.162 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -13.888 -5.245 -1.337 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -13.963 -6.668 -0.414 1.00 0.00 H new ATOM 672 N ALA A 49 -7.889 -4.260 -3.807 1.00 0.00 N ATOM 673 CA ALA A 49 -7.560 -3.964 -5.190 1.00 0.00 C ATOM 674 C ALA A 49 -6.140 -4.450 -5.487 1.00 0.00 C ATOM 675 O ALA A 49 -5.884 -5.022 -6.545 1.00 0.00 O ATOM 676 CB ALA A 49 -7.729 -2.465 -5.446 1.00 0.00 C ATOM 0 H ALA A 49 -7.974 -3.441 -3.205 1.00 0.00 H new ATOM 0 HA ALA A 49 -8.236 -4.488 -5.866 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -7.482 -2.243 -6.484 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -8.761 -2.176 -5.249 1.00 0.00 H new ATOM 0 HB3 ALA A 49 -7.064 -1.906 -4.787 1.00 0.00 H new ATOM 682 N LEU A 50 -5.253 -4.204 -4.534 1.00 0.00 N ATOM 683 CA LEU A 50 -3.865 -4.608 -4.679 1.00 0.00 C ATOM 684 C LEU A 50 -3.744 -6.107 -4.398 1.00 0.00 C ATOM 685 O LEU A 50 -2.658 -6.676 -4.501 1.00 0.00 O ATOM 686 CB LEU A 50 -2.959 -3.743 -3.802 1.00 0.00 C ATOM 687 CG LEU A 50 -2.754 -2.300 -4.268 1.00 0.00 C ATOM 688 CD1 LEU A 50 -2.114 -1.453 -3.166 1.00 0.00 C ATOM 689 CD2 LEU A 50 -1.947 -2.254 -5.567 1.00 0.00 C ATOM 0 H LEU A 50 -5.469 -3.729 -3.657 1.00 0.00 H new ATOM 0 HA LEU A 50 -3.526 -4.446 -5.702 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -3.374 -3.723 -2.794 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -1.983 -4.225 -3.736 1.00 0.00 H new ATOM 0 HG LEU A 50 -3.732 -1.867 -4.480 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -1.979 -0.432 -3.524 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -2.761 -1.448 -2.289 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -1.145 -1.875 -2.899 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -1.815 -1.217 -5.877 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -0.971 -2.711 -5.405 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -2.479 -2.801 -6.346 1.00 0.00 H new ATOM 701 N LYS A 51 -4.873 -6.705 -4.048 1.00 0.00 N ATOM 702 CA LYS A 51 -4.907 -8.127 -3.751 1.00 0.00 C ATOM 703 C LYS A 51 -5.140 -8.909 -5.046 1.00 0.00 C ATOM 704 O LYS A 51 -4.598 -9.999 -5.223 1.00 0.00 O ATOM 705 CB LYS A 51 -5.939 -8.422 -2.661 1.00 0.00 C ATOM 706 CG LYS A 51 -6.486 -9.845 -2.794 1.00 0.00 C ATOM 707 CD LYS A 51 -6.969 -10.375 -1.443 1.00 0.00 C ATOM 708 CE LYS A 51 -5.819 -11.012 -0.660 1.00 0.00 C ATOM 709 NZ LYS A 51 -6.049 -10.882 0.796 1.00 0.00 N ATOM 0 H LYS A 51 -5.772 -6.230 -3.963 1.00 0.00 H new ATOM 0 HA LYS A 51 -3.949 -8.455 -3.348 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -5.483 -8.294 -1.679 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -6.758 -7.706 -2.727 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -7.309 -9.857 -3.509 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -5.711 -10.501 -3.190 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -7.401 -9.560 -0.862 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -7.759 -11.110 -1.598 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -5.728 -12.065 -0.927 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -4.878 -10.533 -0.930 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -5.259 -11.319 1.313 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -6.113 -9.875 1.049 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -6.937 -11.360 1.051 1.00 0.00 H new ATOM 723 N ALA A 52 -5.947 -8.321 -5.917 1.00 0.00 N ATOM 724 CA ALA A 52 -6.258 -8.949 -7.190 1.00 0.00 C ATOM 725 C ALA A 52 -5.308 -8.413 -8.264 1.00 0.00 C ATOM 726 O ALA A 52 -4.920 -9.143 -9.175 1.00 0.00 O ATOM 727 CB ALA A 52 -7.727 -8.701 -7.536 1.00 0.00 C ATOM 0 H ALA A 52 -6.395 -7.417 -5.766 1.00 0.00 H new ATOM 0 HA ALA A 52 -6.114 -10.028 -7.131 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -7.960 -9.172 -8.491 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -8.361 -9.125 -6.757 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -7.908 -7.628 -7.607 1.00 0.00 H new ATOM 733 N SER A 53 -4.960 -7.143 -8.121 1.00 0.00 N ATOM 734 CA SER A 53 -4.063 -6.501 -9.066 1.00 0.00 C ATOM 735 C SER A 53 -2.625 -6.963 -8.820 1.00 0.00 C ATOM 736 O SER A 53 -1.963 -7.456 -9.732 1.00 0.00 O ATOM 737 CB SER A 53 -4.155 -4.977 -8.967 1.00 0.00 C ATOM 738 OG SER A 53 -5.507 -4.526 -8.927 1.00 0.00 O ATOM 0 H SER A 53 -5.284 -6.541 -7.364 1.00 0.00 H new ATOM 0 HA SER A 53 -4.364 -6.791 -10.073 1.00 0.00 H new ATOM 0 HB2 SER A 53 -3.633 -4.640 -8.071 1.00 0.00 H new ATOM 0 HB3 SER A 53 -3.647 -4.527 -9.820 1.00 0.00 H new ATOM 0 HG SER A 53 -5.938 -4.855 -8.111 1.00 0.00 H new ATOM 744 N GLY A 54 -2.185 -6.787 -7.583 1.00 0.00 N ATOM 745 CA GLY A 54 -0.838 -7.179 -7.205 1.00 0.00 C ATOM 746 C GLY A 54 0.139 -6.013 -7.367 1.00 0.00 C ATOM 747 O GLY A 54 0.662 -5.783 -8.456 1.00 0.00 O ATOM 0 H GLY A 54 -2.738 -6.378 -6.829 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -0.832 -7.522 -6.170 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -0.514 -8.018 -7.821 1.00 0.00 H new ATOM 751 N GLY A 55 0.355 -5.307 -6.267 1.00 0.00 N ATOM 752 CA GLY A 55 1.260 -4.170 -6.273 1.00 0.00 C ATOM 753 C GLY A 55 1.136 -3.378 -7.577 1.00 0.00 C ATOM 754 O GLY A 55 2.104 -2.771 -8.032 1.00 0.00 O ATOM 0 H GLY A 55 -0.081 -5.500 -5.365 1.00 0.00 H new ATOM 0 HA2 GLY A 55 1.039 -3.520 -5.426 1.00 0.00 H new ATOM 0 HA3 GLY A 55 2.286 -4.517 -6.150 1.00 0.00 H new ATOM 758 N ASP A 56 -0.062 -3.411 -8.140 1.00 0.00 N ATOM 759 CA ASP A 56 -0.325 -2.704 -9.383 1.00 0.00 C ATOM 760 C ASP A 56 -1.406 -1.648 -9.145 1.00 0.00 C ATOM 761 O ASP A 56 -2.560 -1.840 -9.523 1.00 0.00 O ATOM 762 CB ASP A 56 -0.828 -3.661 -10.465 1.00 0.00 C ATOM 763 CG ASP A 56 0.204 -4.675 -10.963 1.00 0.00 C ATOM 764 OD1 ASP A 56 1.402 -4.322 -10.940 1.00 0.00 O ATOM 765 OD2 ASP A 56 -0.230 -5.780 -11.356 1.00 0.00 O ATOM 0 H ASP A 56 -0.862 -3.916 -7.759 1.00 0.00 H new ATOM 0 HA ASP A 56 0.607 -2.244 -9.713 1.00 0.00 H new ATOM 0 HB2 ASP A 56 -1.690 -4.204 -10.077 1.00 0.00 H new ATOM 0 HB3 ASP A 56 -1.177 -3.074 -11.314 1.00 0.00 H new ATOM 770 N ILE A 57 -0.993 -0.555 -8.519 1.00 0.00 N ATOM 771 CA ILE A 57 -1.912 0.532 -8.227 1.00 0.00 C ATOM 772 C ILE A 57 -2.844 0.741 -9.421 1.00 0.00 C ATOM 773 O ILE A 57 -4.065 0.724 -9.271 1.00 0.00 O ATOM 774 CB ILE A 57 -1.142 1.789 -7.819 1.00 0.00 C ATOM 775 CG1 ILE A 57 -0.415 1.581 -6.489 1.00 0.00 C ATOM 776 CG2 ILE A 57 -2.064 3.009 -7.783 1.00 0.00 C ATOM 777 CD1 ILE A 57 -1.403 1.559 -5.322 1.00 0.00 C ATOM 0 H ILE A 57 -0.035 -0.399 -8.206 1.00 0.00 H new ATOM 0 HA ILE A 57 -2.541 0.281 -7.373 1.00 0.00 H new ATOM 0 HB ILE A 57 -0.381 1.982 -8.575 1.00 0.00 H new ATOM 0 HG12 ILE A 57 0.141 0.644 -6.517 1.00 0.00 H new ATOM 0 HG13 ILE A 57 0.312 2.379 -6.339 1.00 0.00 H new ATOM 0 HG21 ILE A 57 -1.492 3.889 -7.490 1.00 0.00 H new ATOM 0 HG22 ILE A 57 -2.495 3.169 -8.771 1.00 0.00 H new ATOM 0 HG23 ILE A 57 -2.864 2.840 -7.062 1.00 0.00 H new ATOM 0 HD11 ILE A 57 -0.860 1.410 -4.389 1.00 0.00 H new ATOM 0 HD12 ILE A 57 -1.940 2.507 -5.282 1.00 0.00 H new ATOM 0 HD13 ILE A 57 -2.114 0.745 -5.462 1.00 0.00 H new ATOM 789 N GLU A 58 -2.233 0.934 -10.581 1.00 0.00 N ATOM 790 CA GLU A 58 -2.993 1.147 -11.801 1.00 0.00 C ATOM 791 C GLU A 58 -4.141 0.140 -11.894 1.00 0.00 C ATOM 792 O GLU A 58 -5.297 0.525 -12.062 1.00 0.00 O ATOM 793 CB GLU A 58 -2.089 1.063 -13.032 1.00 0.00 C ATOM 794 CG GLU A 58 -1.353 2.384 -13.264 1.00 0.00 C ATOM 795 CD GLU A 58 0.145 2.149 -13.465 1.00 0.00 C ATOM 796 OE1 GLU A 58 0.478 1.326 -14.346 1.00 0.00 O ATOM 797 OE2 GLU A 58 0.925 2.797 -12.734 1.00 0.00 O ATOM 0 H GLU A 58 -1.220 0.947 -10.702 1.00 0.00 H new ATOM 0 HA GLU A 58 -3.417 2.150 -11.771 1.00 0.00 H new ATOM 0 HB2 GLU A 58 -1.366 0.258 -12.902 1.00 0.00 H new ATOM 0 HB3 GLU A 58 -2.686 0.816 -13.910 1.00 0.00 H new ATOM 0 HG2 GLU A 58 -1.767 2.886 -14.139 1.00 0.00 H new ATOM 0 HG3 GLU A 58 -1.510 3.046 -12.413 1.00 0.00 H new ATOM 804 N LYS A 59 -3.782 -1.131 -11.780 1.00 0.00 N ATOM 805 CA LYS A 59 -4.768 -2.196 -11.849 1.00 0.00 C ATOM 806 C LYS A 59 -5.671 -2.130 -10.616 1.00 0.00 C ATOM 807 O LYS A 59 -6.872 -2.377 -10.708 1.00 0.00 O ATOM 808 CB LYS A 59 -4.081 -3.550 -12.036 1.00 0.00 C ATOM 809 CG LYS A 59 -3.904 -3.875 -13.521 1.00 0.00 C ATOM 810 CD LYS A 59 -2.837 -4.952 -13.723 1.00 0.00 C ATOM 811 CE LYS A 59 -2.230 -4.865 -15.125 1.00 0.00 C ATOM 812 NZ LYS A 59 -2.819 -5.895 -16.010 1.00 0.00 N ATOM 0 H LYS A 59 -2.822 -1.447 -11.640 1.00 0.00 H new ATOM 0 HA LYS A 59 -5.409 -2.066 -12.721 1.00 0.00 H new ATOM 0 HB2 LYS A 59 -3.108 -3.539 -11.544 1.00 0.00 H new ATOM 0 HB3 LYS A 59 -4.672 -4.331 -11.557 1.00 0.00 H new ATOM 0 HG2 LYS A 59 -4.852 -4.215 -13.938 1.00 0.00 H new ATOM 0 HG3 LYS A 59 -3.622 -2.973 -14.063 1.00 0.00 H new ATOM 0 HD2 LYS A 59 -2.052 -4.837 -12.975 1.00 0.00 H new ATOM 0 HD3 LYS A 59 -3.277 -5.938 -13.574 1.00 0.00 H new ATOM 0 HE2 LYS A 59 -2.406 -3.874 -15.543 1.00 0.00 H new ATOM 0 HE3 LYS A 59 -1.150 -5.000 -15.069 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 -2.396 -5.822 -16.957 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 -2.629 -6.839 -15.618 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 -3.846 -5.748 -16.077 1.00 0.00 H new ATOM 826 N ALA A 60 -5.058 -1.795 -9.490 1.00 0.00 N ATOM 827 CA ALA A 60 -5.791 -1.693 -8.240 1.00 0.00 C ATOM 828 C ALA A 60 -6.872 -0.619 -8.374 1.00 0.00 C ATOM 829 O ALA A 60 -7.947 -0.737 -7.787 1.00 0.00 O ATOM 830 CB ALA A 60 -4.816 -1.399 -7.098 1.00 0.00 C ATOM 0 H ALA A 60 -4.061 -1.591 -9.418 1.00 0.00 H new ATOM 0 HA ALA A 60 -6.288 -2.635 -8.009 1.00 0.00 H new ATOM 0 HB1 ALA A 60 -5.366 -1.323 -6.160 1.00 0.00 H new ATOM 0 HB2 ALA A 60 -4.086 -2.206 -7.026 1.00 0.00 H new ATOM 0 HB3 ALA A 60 -4.300 -0.459 -7.293 1.00 0.00 H new ATOM 836 N THR A 61 -6.550 0.406 -9.150 1.00 0.00 N ATOM 837 CA THR A 61 -7.480 1.501 -9.368 1.00 0.00 C ATOM 838 C THR A 61 -8.640 1.046 -10.256 1.00 0.00 C ATOM 839 O THR A 61 -9.641 1.749 -10.385 1.00 0.00 O ATOM 840 CB THR A 61 -6.696 2.679 -9.949 1.00 0.00 C ATOM 841 OG1 THR A 61 -5.716 2.968 -8.956 1.00 0.00 O ATOM 842 CG2 THR A 61 -7.533 3.957 -10.030 1.00 0.00 C ATOM 0 H THR A 61 -5.658 0.501 -9.635 1.00 0.00 H new ATOM 0 HA THR A 61 -7.936 1.825 -8.432 1.00 0.00 H new ATOM 0 HB THR A 61 -6.335 2.418 -10.944 1.00 0.00 H new ATOM 0 HG1 THR A 61 -4.988 2.314 -9.014 1.00 0.00 H new ATOM 0 HG21 THR A 61 -6.929 4.762 -10.449 1.00 0.00 H new ATOM 0 HG22 THR A 61 -8.400 3.784 -10.668 1.00 0.00 H new ATOM 0 HG23 THR A 61 -7.867 4.237 -9.031 1.00 0.00 H new ATOM 850 N ASP A 62 -8.467 -0.128 -10.846 1.00 0.00 N ATOM 851 CA ASP A 62 -9.487 -0.685 -11.718 1.00 0.00 C ATOM 852 C ASP A 62 -10.345 -1.674 -10.926 1.00 0.00 C ATOM 853 O ASP A 62 -11.546 -1.789 -11.165 1.00 0.00 O ATOM 854 CB ASP A 62 -8.857 -1.440 -12.890 1.00 0.00 C ATOM 855 CG ASP A 62 -9.744 -1.566 -14.130 1.00 0.00 C ATOM 856 OD1 ASP A 62 -10.393 -0.553 -14.469 1.00 0.00 O ATOM 857 OD2 ASP A 62 -9.753 -2.673 -14.711 1.00 0.00 O ATOM 0 H ASP A 62 -7.636 -0.709 -10.737 1.00 0.00 H new ATOM 0 HA ASP A 62 -10.089 0.139 -12.101 1.00 0.00 H new ATOM 0 HB2 ASP A 62 -7.933 -0.936 -13.173 1.00 0.00 H new ATOM 0 HB3 ASP A 62 -8.584 -2.440 -12.554 1.00 0.00 H new ATOM 862 N TRP A 63 -9.694 -2.362 -9.999 1.00 0.00 N ATOM 863 CA TRP A 63 -10.383 -3.337 -9.170 1.00 0.00 C ATOM 864 C TRP A 63 -11.447 -2.598 -8.356 1.00 0.00 C ATOM 865 O TRP A 63 -12.524 -3.136 -8.102 1.00 0.00 O ATOM 866 CB TRP A 63 -9.393 -4.111 -8.297 1.00 0.00 C ATOM 867 CG TRP A 63 -10.037 -5.214 -7.454 1.00 0.00 C ATOM 868 CD1 TRP A 63 -10.079 -6.529 -7.709 1.00 0.00 C ATOM 869 CD2 TRP A 63 -10.732 -5.043 -6.201 1.00 0.00 C ATOM 870 NE1 TRP A 63 -10.749 -7.215 -6.717 1.00 0.00 N ATOM 871 CE2 TRP A 63 -11.159 -6.283 -5.771 1.00 0.00 C ATOM 872 CE3 TRP A 63 -10.993 -3.879 -5.457 1.00 0.00 C ATOM 873 CZ2 TRP A 63 -11.871 -6.478 -4.581 1.00 0.00 C ATOM 874 CZ3 TRP A 63 -11.706 -4.091 -4.271 1.00 0.00 C ATOM 875 CH2 TRP A 63 -12.142 -5.332 -3.823 1.00 0.00 C ATOM 0 H TRP A 63 -8.698 -2.264 -9.804 1.00 0.00 H new ATOM 0 HA TRP A 63 -10.876 -4.088 -9.787 1.00 0.00 H new ATOM 0 HB2 TRP A 63 -8.630 -4.555 -8.937 1.00 0.00 H new ATOM 0 HB3 TRP A 63 -8.885 -3.411 -7.634 1.00 0.00 H new ATOM 0 HD1 TRP A 63 -9.643 -6.993 -8.581 1.00 0.00 H new ATOM 0 HE1 TRP A 63 -10.913 -8.221 -6.684 1.00 0.00 H new ATOM 0 HE3 TRP A 63 -10.669 -2.899 -5.775 1.00 0.00 H new ATOM 0 HZ2 TRP A 63 -12.194 -7.459 -4.265 1.00 0.00 H new ATOM 0 HZ3 TRP A 63 -11.933 -3.229 -3.661 1.00 0.00 H new ATOM 0 HH2 TRP A 63 -12.687 -5.412 -2.894 1.00 0.00 H new ATOM 886 N VAL A 64 -11.108 -1.377 -7.968 1.00 0.00 N ATOM 887 CA VAL A 64 -12.021 -0.559 -7.188 1.00 0.00 C ATOM 888 C VAL A 64 -13.291 -0.302 -8.001 1.00 0.00 C ATOM 889 O VAL A 64 -14.390 -0.644 -7.567 1.00 0.00 O ATOM 890 CB VAL A 64 -11.322 0.729 -6.747 1.00 0.00 C ATOM 891 CG1 VAL A 64 -12.208 1.534 -5.794 1.00 0.00 C ATOM 892 CG2 VAL A 64 -9.965 0.426 -6.109 1.00 0.00 C ATOM 0 H VAL A 64 -10.214 -0.935 -8.179 1.00 0.00 H new ATOM 0 HA VAL A 64 -12.318 -1.080 -6.278 1.00 0.00 H new ATOM 0 HB VAL A 64 -11.146 1.336 -7.635 1.00 0.00 H new ATOM 0 HG11 VAL A 64 -11.688 2.444 -5.495 1.00 0.00 H new ATOM 0 HG12 VAL A 64 -13.139 1.796 -6.297 1.00 0.00 H new ATOM 0 HG13 VAL A 64 -12.429 0.936 -4.910 1.00 0.00 H new ATOM 0 HG21 VAL A 64 -9.490 1.359 -5.805 1.00 0.00 H new ATOM 0 HG22 VAL A 64 -10.108 -0.210 -5.236 1.00 0.00 H new ATOM 0 HG23 VAL A 64 -9.330 -0.086 -6.831 1.00 0.00 H new ATOM 902 N PHE A 65 -13.097 0.298 -9.166 1.00 0.00 N ATOM 903 CA PHE A 65 -14.214 0.605 -10.044 1.00 0.00 C ATOM 904 C PHE A 65 -14.868 -0.675 -10.568 1.00 0.00 C ATOM 905 O PHE A 65 -16.092 -0.762 -10.652 1.00 0.00 O ATOM 906 CB PHE A 65 -13.649 1.395 -11.226 1.00 0.00 C ATOM 907 CG PHE A 65 -12.616 2.452 -10.831 1.00 0.00 C ATOM 908 CD1 PHE A 65 -12.632 2.985 -9.581 1.00 0.00 C ATOM 909 CD2 PHE A 65 -11.680 2.858 -11.731 1.00 0.00 C ATOM 910 CE1 PHE A 65 -11.673 3.966 -9.214 1.00 0.00 C ATOM 911 CE2 PHE A 65 -10.721 3.839 -11.365 1.00 0.00 C ATOM 912 CZ PHE A 65 -10.737 4.372 -10.114 1.00 0.00 C ATOM 0 H PHE A 65 -12.184 0.580 -9.523 1.00 0.00 H new ATOM 0 HA PHE A 65 -14.970 1.171 -9.500 1.00 0.00 H new ATOM 0 HB2 PHE A 65 -13.191 0.699 -11.929 1.00 0.00 H new ATOM 0 HB3 PHE A 65 -14.471 1.883 -11.750 1.00 0.00 H new ATOM 0 HD1 PHE A 65 -13.375 2.662 -8.866 1.00 0.00 H new ATOM 0 HD2 PHE A 65 -11.666 2.434 -12.724 1.00 0.00 H new ATOM 0 HE1 PHE A 65 -11.687 4.390 -8.221 1.00 0.00 H new ATOM 0 HE2 PHE A 65 -9.979 4.162 -12.080 1.00 0.00 H new ATOM 0 HZ PHE A 65 -10.007 5.117 -9.835 1.00 0.00 H new