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= -0.0669 X(o=-0.067,f=-0.06) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 32 SER OG : rot 155:sc= -0.419 USER MOD Single : A 35 THR OG1 : rot 93:sc= 1.1 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 139:sc= -0.758 USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 355 N ILE A 28 0.682 -7.551 -0.771 1.00 0.00 N ATOM 356 CA ILE A 28 0.131 -6.210 -0.875 1.00 0.00 C ATOM 357 C ILE A 28 1.053 -5.226 -0.153 1.00 0.00 C ATOM 358 O ILE A 28 1.067 -5.171 1.076 1.00 0.00 O ATOM 359 CB ILE A 28 -1.313 -6.184 -0.370 1.00 0.00 C ATOM 360 CG1 ILE A 28 -2.228 -7.007 -1.280 1.00 0.00 C ATOM 361 CG2 ILE A 28 -1.811 -4.747 -0.206 1.00 0.00 C ATOM 362 CD1 ILE A 28 -3.143 -7.918 -0.459 1.00 0.00 C ATOM 0 HA ILE A 28 0.086 -5.897 -1.918 1.00 0.00 H new ATOM 0 HB ILE A 28 -1.338 -6.648 0.616 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -2.831 -6.339 -1.895 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -1.625 -7.609 -1.960 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -2.840 -4.757 0.154 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -1.180 -4.223 0.512 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -1.768 -4.235 -1.167 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -3.783 -8.491 -1.130 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -2.537 -8.601 0.137 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -3.762 -7.312 0.202 1.00 0.00 H new ATOM 374 N ASP A 29 1.800 -4.474 -0.946 1.00 0.00 N ATOM 375 CA ASP A 29 2.723 -3.495 -0.398 1.00 0.00 C ATOM 376 C ASP A 29 1.943 -2.474 0.433 1.00 0.00 C ATOM 377 O ASP A 29 0.823 -2.107 0.080 1.00 0.00 O ATOM 378 CB ASP A 29 3.452 -2.740 -1.512 1.00 0.00 C ATOM 379 CG ASP A 29 3.784 -3.576 -2.749 1.00 0.00 C ATOM 380 OD1 ASP A 29 4.246 -4.721 -2.553 1.00 0.00 O ATOM 381 OD2 ASP A 29 3.569 -3.052 -3.863 1.00 0.00 O ATOM 0 H ASP A 29 1.785 -4.523 -1.965 1.00 0.00 H new ATOM 0 HA ASP A 29 3.452 -4.026 0.215 1.00 0.00 H new ATOM 0 HB2 ASP A 29 2.838 -1.893 -1.818 1.00 0.00 H new ATOM 0 HB3 ASP A 29 4.379 -2.332 -1.108 1.00 0.00 H new ATOM 386 N GLN A 30 2.565 -2.043 1.520 1.00 0.00 N ATOM 387 CA GLN A 30 1.943 -1.072 2.403 1.00 0.00 C ATOM 388 C GLN A 30 1.912 0.306 1.739 1.00 0.00 C ATOM 389 O GLN A 30 0.881 0.977 1.742 1.00 0.00 O ATOM 390 CB GLN A 30 2.665 -1.014 3.751 1.00 0.00 C ATOM 391 CG GLN A 30 1.886 -0.163 4.755 1.00 0.00 C ATOM 392 CD GLN A 30 0.668 -0.921 5.288 1.00 0.00 C ATOM 393 OE1 GLN A 30 0.776 -1.980 5.884 1.00 0.00 O ATOM 394 NE2 GLN A 30 -0.493 -0.322 5.041 1.00 0.00 N ATOM 0 H GLN A 30 3.494 -2.349 1.809 1.00 0.00 H new ATOM 0 HA GLN A 30 0.917 -1.387 2.591 1.00 0.00 H new ATOM 0 HB2 GLN A 30 2.790 -2.023 4.144 1.00 0.00 H new ATOM 0 HB3 GLN A 30 3.664 -0.599 3.615 1.00 0.00 H new ATOM 0 HG2 GLN A 30 2.537 0.115 5.584 1.00 0.00 H new ATOM 0 HG3 GLN A 30 1.563 0.763 4.279 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -0.512 0.564 4.536 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -1.364 -0.749 5.356 1.00 0.00 H new ATOM 403 N SER A 31 3.053 0.687 1.185 1.00 0.00 N ATOM 404 CA SER A 31 3.170 1.973 0.519 1.00 0.00 C ATOM 405 C SER A 31 2.102 2.096 -0.570 1.00 0.00 C ATOM 406 O SER A 31 1.573 3.182 -0.806 1.00 0.00 O ATOM 407 CB SER A 31 4.564 2.158 -0.083 1.00 0.00 C ATOM 408 OG SER A 31 5.178 3.367 0.355 1.00 0.00 O ATOM 0 H SER A 31 3.906 0.127 1.184 1.00 0.00 H new ATOM 0 HA SER A 31 3.018 2.757 1.261 1.00 0.00 H new ATOM 0 HB2 SER A 31 5.193 1.311 0.192 1.00 0.00 H new ATOM 0 HB3 SER A 31 4.492 2.161 -1.171 1.00 0.00 H new ATOM 0 HG SER A 31 6.067 3.448 -0.050 1.00 0.00 H new ATOM 414 N SER A 32 1.817 0.969 -1.205 1.00 0.00 N ATOM 415 CA SER A 32 0.821 0.937 -2.263 1.00 0.00 C ATOM 416 C SER A 32 -0.571 1.183 -1.679 1.00 0.00 C ATOM 417 O SER A 32 -1.303 2.051 -2.153 1.00 0.00 O ATOM 418 CB SER A 32 0.855 -0.397 -3.011 1.00 0.00 C ATOM 419 OG SER A 32 2.148 -0.680 -3.540 1.00 0.00 O ATOM 0 H SER A 32 2.258 0.071 -1.007 1.00 0.00 H new ATOM 0 HA SER A 32 1.054 1.728 -2.976 1.00 0.00 H new ATOM 0 HB2 SER A 32 0.556 -1.199 -2.336 1.00 0.00 H new ATOM 0 HB3 SER A 32 0.128 -0.376 -3.823 1.00 0.00 H new ATOM 0 HG SER A 32 2.256 -1.649 -3.640 1.00 0.00 H new ATOM 425 N VAL A 33 -0.896 0.402 -0.659 1.00 0.00 N ATOM 426 CA VAL A 33 -2.188 0.524 -0.006 1.00 0.00 C ATOM 427 C VAL A 33 -2.453 1.996 0.321 1.00 0.00 C ATOM 428 O VAL A 33 -3.583 2.468 0.200 1.00 0.00 O ATOM 429 CB VAL A 33 -2.238 -0.380 1.228 1.00 0.00 C ATOM 430 CG1 VAL A 33 -3.556 -0.202 1.985 1.00 0.00 C ATOM 431 CG2 VAL A 33 -2.020 -1.844 0.843 1.00 0.00 C ATOM 0 H VAL A 33 -0.287 -0.317 -0.269 1.00 0.00 H new ATOM 0 HA VAL A 33 -2.985 0.190 -0.671 1.00 0.00 H new ATOM 0 HB VAL A 33 -1.427 -0.084 1.894 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -3.566 -0.856 2.857 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -3.653 0.835 2.307 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -4.389 -0.458 1.330 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -2.060 -2.465 1.738 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -2.799 -2.157 0.148 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -1.045 -1.954 0.368 1.00 0.00 H new ATOM 441 N ASP A 34 -1.393 2.679 0.727 1.00 0.00 N ATOM 442 CA ASP A 34 -1.497 4.086 1.071 1.00 0.00 C ATOM 443 C ASP A 34 -1.618 4.913 -0.211 1.00 0.00 C ATOM 444 O ASP A 34 -2.351 5.901 -0.250 1.00 0.00 O ATOM 445 CB ASP A 34 -0.254 4.562 1.825 1.00 0.00 C ATOM 446 CG ASP A 34 -0.355 5.970 2.416 1.00 0.00 C ATOM 447 OD1 ASP A 34 -0.122 6.927 1.647 1.00 0.00 O ATOM 448 OD2 ASP A 34 -0.664 6.057 3.624 1.00 0.00 O ATOM 0 H ASP A 34 -0.458 2.284 0.825 1.00 0.00 H new ATOM 0 HA ASP A 34 -2.374 4.214 1.705 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -0.046 3.860 2.632 1.00 0.00 H new ATOM 0 HB3 ASP A 34 0.599 4.529 1.147 1.00 0.00 H new ATOM 453 N THR A 35 -0.890 4.478 -1.228 1.00 0.00 N ATOM 454 CA THR A 35 -0.906 5.166 -2.508 1.00 0.00 C ATOM 455 C THR A 35 -2.339 5.284 -3.031 1.00 0.00 C ATOM 456 O THR A 35 -2.644 6.178 -3.820 1.00 0.00 O ATOM 457 CB THR A 35 0.028 4.416 -3.460 1.00 0.00 C ATOM 458 OG1 THR A 35 1.311 4.536 -2.853 1.00 0.00 O ATOM 459 CG2 THR A 35 0.185 5.125 -4.806 1.00 0.00 C ATOM 0 H THR A 35 -0.285 3.658 -1.192 1.00 0.00 H new ATOM 0 HA THR A 35 -0.542 6.189 -2.412 1.00 0.00 H new ATOM 0 HB THR A 35 -0.354 3.408 -3.623 1.00 0.00 H new ATOM 0 HG1 THR A 35 1.473 3.762 -2.275 1.00 0.00 H new ATOM 0 HG21 THR A 35 0.858 4.551 -5.443 1.00 0.00 H new ATOM 0 HG22 THR A 35 -0.789 5.209 -5.289 1.00 0.00 H new ATOM 0 HG23 THR A 35 0.598 6.121 -4.647 1.00 0.00 H new ATOM 467 N LEU A 36 -3.181 4.370 -2.571 1.00 0.00 N ATOM 468 CA LEU A 36 -4.574 4.361 -2.982 1.00 0.00 C ATOM 469 C LEU A 36 -5.411 5.120 -1.951 1.00 0.00 C ATOM 470 O LEU A 36 -6.514 5.572 -2.253 1.00 0.00 O ATOM 471 CB LEU A 36 -5.051 2.928 -3.227 1.00 0.00 C ATOM 472 CG LEU A 36 -4.597 2.285 -4.539 1.00 0.00 C ATOM 473 CD1 LEU A 36 -4.552 0.761 -4.416 1.00 0.00 C ATOM 474 CD2 LEU A 36 -5.477 2.739 -5.705 1.00 0.00 C ATOM 0 H LEU A 36 -2.925 3.630 -1.917 1.00 0.00 H new ATOM 0 HA LEU A 36 -4.694 4.879 -3.933 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -4.706 2.305 -2.402 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -6.141 2.919 -3.199 1.00 0.00 H new ATOM 0 HG LEU A 36 -3.582 2.621 -4.751 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -4.226 0.329 -5.362 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -3.852 0.480 -3.629 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -5.545 0.386 -4.169 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -5.133 2.268 -6.626 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -6.511 2.451 -5.514 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -5.415 3.822 -5.807 1.00 0.00 H new ATOM 486 N LEU A 37 -4.854 5.236 -0.754 1.00 0.00 N ATOM 487 CA LEU A 37 -5.536 5.933 0.324 1.00 0.00 C ATOM 488 C LEU A 37 -5.709 7.405 -0.055 1.00 0.00 C ATOM 489 O LEU A 37 -6.767 7.988 0.175 1.00 0.00 O ATOM 490 CB LEU A 37 -4.799 5.721 1.648 1.00 0.00 C ATOM 491 CG LEU A 37 -5.057 4.387 2.353 1.00 0.00 C ATOM 492 CD1 LEU A 37 -4.031 4.147 3.462 1.00 0.00 C ATOM 493 CD2 LEU A 37 -6.493 4.311 2.874 1.00 0.00 C ATOM 0 H LEU A 37 -3.939 4.859 -0.507 1.00 0.00 H new ATOM 0 HA LEU A 37 -6.535 5.523 0.472 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -3.728 5.811 1.464 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -5.074 6.528 2.327 1.00 0.00 H new ATOM 0 HG LEU A 37 -4.937 3.586 1.624 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -4.236 3.193 3.947 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -3.029 4.128 3.033 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -4.095 4.949 4.197 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -6.650 3.353 3.370 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -6.666 5.120 3.584 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -7.188 4.405 2.040 1.00 0.00 H new ATOM 505 N SER A 38 -4.653 7.963 -0.629 1.00 0.00 N ATOM 506 CA SER A 38 -4.675 9.356 -1.042 1.00 0.00 C ATOM 507 C SER A 38 -5.586 9.527 -2.259 1.00 0.00 C ATOM 508 O SER A 38 -6.447 10.406 -2.276 1.00 0.00 O ATOM 509 CB SER A 38 -3.265 9.858 -1.360 1.00 0.00 C ATOM 510 OG SER A 38 -2.892 10.959 -0.536 1.00 0.00 O ATOM 0 H SER A 38 -3.777 7.476 -0.818 1.00 0.00 H new ATOM 0 HA SER A 38 -5.066 9.951 -0.217 1.00 0.00 H new ATOM 0 HB2 SER A 38 -2.552 9.045 -1.224 1.00 0.00 H new ATOM 0 HB3 SER A 38 -3.214 10.155 -2.407 1.00 0.00 H new ATOM 0 HG SER A 38 -1.985 11.249 -0.769 1.00 0.00 H new ATOM 516 N PHE A 39 -5.367 8.672 -3.247 1.00 0.00 N ATOM 517 CA PHE A 39 -6.158 8.718 -4.465 1.00 0.00 C ATOM 518 C PHE A 39 -7.624 9.025 -4.156 1.00 0.00 C ATOM 519 O PHE A 39 -8.191 9.974 -4.695 1.00 0.00 O ATOM 520 CB PHE A 39 -6.064 7.334 -5.111 1.00 0.00 C ATOM 521 CG PHE A 39 -4.910 7.188 -6.105 1.00 0.00 C ATOM 522 CD1 PHE A 39 -3.663 7.611 -5.765 1.00 0.00 C ATOM 523 CD2 PHE A 39 -5.131 6.635 -7.328 1.00 0.00 C ATOM 524 CE1 PHE A 39 -2.592 7.475 -6.688 1.00 0.00 C ATOM 525 CE2 PHE A 39 -4.060 6.500 -8.250 1.00 0.00 C ATOM 526 CZ PHE A 39 -2.813 6.923 -7.910 1.00 0.00 C ATOM 0 H PHE A 39 -4.653 7.943 -3.229 1.00 0.00 H new ATOM 0 HA PHE A 39 -5.782 9.501 -5.123 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -5.951 6.585 -4.327 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -7.001 7.120 -5.624 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -3.487 8.050 -4.794 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -6.121 6.299 -7.598 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -1.601 7.810 -6.419 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -4.235 6.061 -9.221 1.00 0.00 H new ATOM 0 HZ PHE A 39 -1.998 6.820 -8.611 1.00 0.00 H new ATOM 536 N GLY A 40 -8.197 8.203 -3.288 1.00 0.00 N ATOM 537 CA GLY A 40 -9.587 8.375 -2.900 1.00 0.00 C ATOM 538 C GLY A 40 -10.270 7.022 -2.693 1.00 0.00 C ATOM 539 O GLY A 40 -11.309 6.748 -3.291 1.00 0.00 O ATOM 0 H GLY A 40 -7.724 7.417 -2.843 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -9.642 8.959 -1.981 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -10.116 8.939 -3.668 1.00 0.00 H new ATOM 543 N PHE A 41 -9.658 6.210 -1.843 1.00 0.00 N ATOM 544 CA PHE A 41 -10.193 4.892 -1.549 1.00 0.00 C ATOM 545 C PHE A 41 -9.966 4.522 -0.082 1.00 0.00 C ATOM 546 O PHE A 41 -9.202 5.185 0.618 1.00 0.00 O ATOM 547 CB PHE A 41 -9.444 3.896 -2.436 1.00 0.00 C ATOM 548 CG PHE A 41 -9.391 4.296 -3.912 1.00 0.00 C ATOM 549 CD1 PHE A 41 -10.543 4.438 -4.620 1.00 0.00 C ATOM 550 CD2 PHE A 41 -8.191 4.508 -4.517 1.00 0.00 C ATOM 551 CE1 PHE A 41 -10.494 4.808 -5.990 1.00 0.00 C ATOM 552 CE2 PHE A 41 -8.142 4.878 -5.887 1.00 0.00 C ATOM 553 CZ PHE A 41 -9.295 5.020 -6.594 1.00 0.00 C ATOM 0 H PHE A 41 -8.796 6.440 -1.348 1.00 0.00 H new ATOM 0 HA PHE A 41 -11.266 4.877 -1.737 1.00 0.00 H new ATOM 0 HB2 PHE A 41 -8.426 3.787 -2.063 1.00 0.00 H new ATOM 0 HB3 PHE A 41 -9.921 2.920 -2.351 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -11.496 4.269 -4.140 1.00 0.00 H new ATOM 0 HD2 PHE A 41 -7.276 4.395 -3.955 1.00 0.00 H new ATOM 0 HE1 PHE A 41 -11.409 4.921 -6.552 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -7.189 5.047 -6.367 1.00 0.00 H new ATOM 0 HZ PHE A 41 -9.258 5.301 -7.636 1.00 0.00 H new ATOM 563 N ALA A 42 -10.642 3.464 0.340 1.00 0.00 N ATOM 564 CA ALA A 42 -10.523 2.997 1.711 1.00 0.00 C ATOM 565 C ALA A 42 -9.257 2.149 1.849 1.00 0.00 C ATOM 566 O ALA A 42 -8.685 1.714 0.850 1.00 0.00 O ATOM 567 CB ALA A 42 -11.786 2.226 2.100 1.00 0.00 C ATOM 0 H ALA A 42 -11.274 2.916 -0.244 1.00 0.00 H new ATOM 0 HA ALA A 42 -10.432 3.840 2.396 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -11.696 1.876 3.128 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -12.653 2.881 2.014 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -11.910 1.371 1.435 1.00 0.00 H new ATOM 573 N GLU A 43 -8.855 1.940 3.094 1.00 0.00 N ATOM 574 CA GLU A 43 -7.667 1.152 3.375 1.00 0.00 C ATOM 575 C GLU A 43 -7.923 -0.324 3.062 1.00 0.00 C ATOM 576 O GLU A 43 -7.004 -1.052 2.692 1.00 0.00 O ATOM 577 CB GLU A 43 -7.219 1.335 4.826 1.00 0.00 C ATOM 578 CG GLU A 43 -5.707 1.138 4.962 1.00 0.00 C ATOM 579 CD GLU A 43 -5.385 0.095 6.034 1.00 0.00 C ATOM 580 OE1 GLU A 43 -5.820 0.312 7.185 1.00 0.00 O ATOM 581 OE2 GLU A 43 -4.709 -0.895 5.678 1.00 0.00 O ATOM 0 H GLU A 43 -9.331 2.303 3.920 1.00 0.00 H new ATOM 0 HA GLU A 43 -6.860 1.505 2.733 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -7.492 2.332 5.172 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -7.741 0.622 5.464 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -5.290 0.822 4.006 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -5.235 2.086 5.218 1.00 0.00 H new ATOM 588 N ASP A 44 -9.177 -0.721 3.222 1.00 0.00 N ATOM 589 CA ASP A 44 -9.565 -2.096 2.962 1.00 0.00 C ATOM 590 C ASP A 44 -9.549 -2.349 1.453 1.00 0.00 C ATOM 591 O ASP A 44 -8.899 -3.283 0.983 1.00 0.00 O ATOM 592 CB ASP A 44 -10.980 -2.376 3.472 1.00 0.00 C ATOM 593 CG ASP A 44 -11.148 -2.295 4.991 1.00 0.00 C ATOM 594 OD1 ASP A 44 -10.126 -2.489 5.685 1.00 0.00 O ATOM 595 OD2 ASP A 44 -12.293 -2.042 5.423 1.00 0.00 O ATOM 0 H ASP A 44 -9.937 -0.114 3.529 1.00 0.00 H new ATOM 0 HA ASP A 44 -8.860 -2.748 3.478 1.00 0.00 H new ATOM 0 HB2 ASP A 44 -11.664 -1.666 3.008 1.00 0.00 H new ATOM 0 HB3 ASP A 44 -11.279 -3.371 3.141 1.00 0.00 H new ATOM 600 N VAL A 45 -10.270 -1.501 0.735 1.00 0.00 N ATOM 601 CA VAL A 45 -10.346 -1.621 -0.711 1.00 0.00 C ATOM 602 C VAL A 45 -8.940 -1.511 -1.303 1.00 0.00 C ATOM 603 O VAL A 45 -8.611 -2.202 -2.266 1.00 0.00 O ATOM 604 CB VAL A 45 -11.315 -0.578 -1.273 1.00 0.00 C ATOM 605 CG1 VAL A 45 -10.997 -0.267 -2.737 1.00 0.00 C ATOM 606 CG2 VAL A 45 -12.766 -1.034 -1.112 1.00 0.00 C ATOM 0 H VAL A 45 -10.807 -0.728 1.128 1.00 0.00 H new ATOM 0 HA VAL A 45 -10.741 -2.597 -0.992 1.00 0.00 H new ATOM 0 HB VAL A 45 -11.188 0.340 -0.700 1.00 0.00 H new ATOM 0 HG11 VAL A 45 -11.700 0.477 -3.112 1.00 0.00 H new ATOM 0 HG12 VAL A 45 -9.982 0.122 -2.814 1.00 0.00 H new ATOM 0 HG13 VAL A 45 -11.082 -1.178 -3.329 1.00 0.00 H new ATOM 0 HG21 VAL A 45 -13.433 -0.275 -1.519 1.00 0.00 H new ATOM 0 HG22 VAL A 45 -12.914 -1.972 -1.647 1.00 0.00 H new ATOM 0 HG23 VAL A 45 -12.986 -1.181 -0.055 1.00 0.00 H new ATOM 616 N ALA A 46 -8.147 -0.636 -0.702 1.00 0.00 N ATOM 617 CA ALA A 46 -6.783 -0.426 -1.157 1.00 0.00 C ATOM 618 C ALA A 46 -6.022 -1.753 -1.103 1.00 0.00 C ATOM 619 O ALA A 46 -5.125 -1.991 -1.910 1.00 0.00 O ATOM 620 CB ALA A 46 -6.122 0.660 -0.306 1.00 0.00 C ATOM 0 H ALA A 46 -8.423 -0.064 0.096 1.00 0.00 H new ATOM 0 HA ALA A 46 -6.772 -0.081 -2.191 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -5.099 0.817 -0.647 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -6.683 1.589 -0.402 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -6.112 0.348 0.738 1.00 0.00 H new ATOM 626 N ARG A 47 -6.409 -2.581 -0.144 1.00 0.00 N ATOM 627 CA ARG A 47 -5.774 -3.877 0.025 1.00 0.00 C ATOM 628 C ARG A 47 -6.474 -4.928 -0.839 1.00 0.00 C ATOM 629 O ARG A 47 -5.872 -5.936 -1.206 1.00 0.00 O ATOM 630 CB ARG A 47 -5.813 -4.322 1.489 1.00 0.00 C ATOM 631 CG ARG A 47 -4.554 -3.874 2.232 1.00 0.00 C ATOM 632 CD ARG A 47 -4.717 -4.050 3.743 1.00 0.00 C ATOM 633 NE ARG A 47 -3.415 -4.397 4.356 1.00 0.00 N ATOM 634 CZ ARG A 47 -2.797 -5.575 4.191 1.00 0.00 C ATOM 635 NH1 ARG A 47 -3.359 -6.526 3.432 1.00 0.00 N ATOM 636 NH2 ARG A 47 -1.618 -5.802 4.785 1.00 0.00 N ATOM 0 H ARG A 47 -7.154 -2.380 0.523 1.00 0.00 H new ATOM 0 HA ARG A 47 -4.734 -3.780 -0.286 1.00 0.00 H new ATOM 0 HB2 ARG A 47 -6.695 -3.905 1.976 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -5.903 -5.407 1.541 1.00 0.00 H new ATOM 0 HG2 ARG A 47 -3.698 -4.452 1.885 1.00 0.00 H new ATOM 0 HG3 ARG A 47 -4.346 -2.829 2.004 1.00 0.00 H new ATOM 0 HD2 ARG A 47 -5.103 -3.131 4.185 1.00 0.00 H new ATOM 0 HD3 ARG A 47 -5.446 -4.834 3.950 1.00 0.00 H new ATOM 0 HE ARG A 47 -2.960 -3.696 4.940 1.00 0.00 H new ATOM 0 HH11 ARG A 47 -4.257 -6.353 2.980 1.00 0.00 H new ATOM 0 HH12 ARG A 47 -2.889 -7.422 3.306 1.00 0.00 H new ATOM 0 HH21 ARG A 47 -1.190 -5.078 5.363 1.00 0.00 H new ATOM 0 HH22 ARG A 47 -1.148 -6.698 4.659 1.00 0.00 H new ATOM 650 N LYS A 48 -7.735 -4.656 -1.140 1.00 0.00 N ATOM 651 CA LYS A 48 -8.523 -5.565 -1.955 1.00 0.00 C ATOM 652 C LYS A 48 -8.124 -5.404 -3.423 1.00 0.00 C ATOM 653 O LYS A 48 -8.008 -6.389 -4.150 1.00 0.00 O ATOM 654 CB LYS A 48 -10.017 -5.358 -1.697 1.00 0.00 C ATOM 655 CG LYS A 48 -10.375 -5.689 -0.247 1.00 0.00 C ATOM 656 CD LYS A 48 -11.742 -6.371 -0.161 1.00 0.00 C ATOM 657 CE LYS A 48 -12.864 -5.337 -0.048 1.00 0.00 C ATOM 658 NZ LYS A 48 -14.124 -5.878 -0.604 1.00 0.00 N ATOM 0 H LYS A 48 -8.231 -3.819 -0.834 1.00 0.00 H new ATOM 0 HA LYS A 48 -8.316 -6.599 -1.680 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -10.287 -4.325 -1.915 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -10.597 -5.988 -2.371 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -9.612 -6.340 0.180 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -10.383 -4.775 0.347 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -11.900 -6.989 -1.045 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -11.767 -7.036 0.702 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -13.009 -5.062 0.997 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -12.585 -4.428 -0.581 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -14.875 -5.164 -0.520 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -13.986 -6.119 -1.606 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -14.397 -6.732 -0.077 1.00 0.00 H new ATOM 672 N ALA A 49 -7.926 -4.154 -3.815 1.00 0.00 N ATOM 673 CA ALA A 49 -7.542 -3.851 -5.183 1.00 0.00 C ATOM 674 C ALA A 49 -6.116 -4.347 -5.430 1.00 0.00 C ATOM 675 O ALA A 49 -5.817 -4.882 -6.496 1.00 0.00 O ATOM 676 CB ALA A 49 -7.690 -2.349 -5.434 1.00 0.00 C ATOM 0 H ALA A 49 -8.024 -3.339 -3.209 1.00 0.00 H new ATOM 0 HA ALA A 49 -8.196 -4.365 -5.888 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -7.402 -2.121 -6.460 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -8.727 -2.054 -5.274 1.00 0.00 H new ATOM 0 HB3 ALA A 49 -7.047 -1.800 -4.746 1.00 0.00 H new ATOM 682 N LEU A 50 -5.273 -4.150 -4.427 1.00 0.00 N ATOM 683 CA LEU A 50 -3.886 -4.570 -4.522 1.00 0.00 C ATOM 684 C LEU A 50 -3.781 -6.054 -4.167 1.00 0.00 C ATOM 685 O LEU A 50 -2.682 -6.601 -4.085 1.00 0.00 O ATOM 686 CB LEU A 50 -2.993 -3.669 -3.666 1.00 0.00 C ATOM 687 CG LEU A 50 -2.991 -2.184 -4.033 1.00 0.00 C ATOM 688 CD1 LEU A 50 -2.494 -1.331 -2.864 1.00 0.00 C ATOM 689 CD2 LEU A 50 -2.182 -1.935 -5.308 1.00 0.00 C ATOM 0 H LEU A 50 -5.524 -3.705 -3.544 1.00 0.00 H new ATOM 0 HA LEU A 50 -3.525 -4.460 -5.544 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -3.304 -3.765 -2.626 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -1.970 -4.040 -3.729 1.00 0.00 H new ATOM 0 HG LEU A 50 -4.018 -1.882 -4.239 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -2.502 -0.280 -3.151 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -3.147 -1.477 -2.003 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -1.478 -1.628 -2.603 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -2.197 -0.872 -5.546 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -1.152 -2.258 -5.155 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -2.620 -2.498 -6.132 1.00 0.00 H new ATOM 701 N LYS A 51 -4.940 -6.665 -3.966 1.00 0.00 N ATOM 702 CA LYS A 51 -4.993 -8.076 -3.622 1.00 0.00 C ATOM 703 C LYS A 51 -5.163 -8.901 -4.899 1.00 0.00 C ATOM 704 O LYS A 51 -4.603 -9.990 -5.018 1.00 0.00 O ATOM 705 CB LYS A 51 -6.078 -8.331 -2.575 1.00 0.00 C ATOM 706 CG LYS A 51 -6.634 -9.752 -2.697 1.00 0.00 C ATOM 707 CD LYS A 51 -7.264 -10.209 -1.380 1.00 0.00 C ATOM 708 CE LYS A 51 -6.213 -10.825 -0.454 1.00 0.00 C ATOM 709 NZ LYS A 51 -6.497 -10.479 0.956 1.00 0.00 N ATOM 0 H LYS A 51 -5.850 -6.208 -4.035 1.00 0.00 H new ATOM 0 HA LYS A 51 -4.057 -8.392 -3.161 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -5.667 -8.182 -1.576 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -6.885 -7.609 -2.699 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -7.379 -9.788 -3.492 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -5.834 -10.437 -2.978 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -7.737 -9.361 -0.885 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -8.048 -10.938 -1.582 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -6.204 -11.908 -0.574 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -5.222 -10.466 -0.730 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -5.774 -10.905 1.570 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -6.482 -9.445 1.070 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -7.435 -10.843 1.221 1.00 0.00 H new ATOM 723 N ALA A 52 -5.940 -8.352 -5.821 1.00 0.00 N ATOM 724 CA ALA A 52 -6.191 -9.025 -7.085 1.00 0.00 C ATOM 725 C ALA A 52 -5.214 -8.502 -8.139 1.00 0.00 C ATOM 726 O ALA A 52 -4.714 -9.268 -8.962 1.00 0.00 O ATOM 727 CB ALA A 52 -7.652 -8.819 -7.491 1.00 0.00 C ATOM 0 H ALA A 52 -6.404 -7.449 -5.719 1.00 0.00 H new ATOM 0 HA ALA A 52 -6.027 -10.098 -6.988 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -7.841 -9.323 -8.439 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -8.305 -9.233 -6.723 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -7.852 -7.753 -7.601 1.00 0.00 H new ATOM 733 N SER A 53 -4.970 -7.201 -8.080 1.00 0.00 N ATOM 734 CA SER A 53 -4.061 -6.567 -9.020 1.00 0.00 C ATOM 735 C SER A 53 -2.631 -7.052 -8.774 1.00 0.00 C ATOM 736 O SER A 53 -1.991 -7.591 -9.675 1.00 0.00 O ATOM 737 CB SER A 53 -4.130 -5.042 -8.910 1.00 0.00 C ATOM 738 OG SER A 53 -3.454 -4.559 -7.753 1.00 0.00 O ATOM 0 H SER A 53 -5.386 -6.569 -7.396 1.00 0.00 H new ATOM 0 HA SER A 53 -4.364 -6.846 -10.029 1.00 0.00 H new ATOM 0 HB2 SER A 53 -3.689 -4.594 -9.801 1.00 0.00 H new ATOM 0 HB3 SER A 53 -5.173 -4.728 -8.878 1.00 0.00 H new ATOM 0 HG SER A 53 -2.958 -3.745 -7.980 1.00 0.00 H new ATOM 744 N GLY A 54 -2.172 -6.842 -7.549 1.00 0.00 N ATOM 745 CA GLY A 54 -0.829 -7.252 -7.172 1.00 0.00 C ATOM 746 C GLY A 54 0.155 -6.088 -7.301 1.00 0.00 C ATOM 747 O GLY A 54 0.885 -5.993 -8.286 1.00 0.00 O ATOM 0 H GLY A 54 -2.706 -6.393 -6.805 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -0.831 -7.619 -6.146 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -0.506 -8.078 -7.805 1.00 0.00 H new ATOM 751 N GLY A 55 0.143 -5.230 -6.291 1.00 0.00 N ATOM 752 CA GLY A 55 1.026 -4.076 -6.278 1.00 0.00 C ATOM 753 C GLY A 55 0.562 -3.020 -7.284 1.00 0.00 C ATOM 754 O GLY A 55 0.311 -1.874 -6.914 1.00 0.00 O ATOM 0 H GLY A 55 -0.465 -5.311 -5.476 1.00 0.00 H new ATOM 0 HA2 GLY A 55 1.051 -3.644 -5.278 1.00 0.00 H new ATOM 0 HA3 GLY A 55 2.043 -4.389 -6.516 1.00 0.00 H new ATOM 758 N ASP A 56 0.462 -3.444 -8.535 1.00 0.00 N ATOM 759 CA ASP A 56 0.033 -2.549 -9.596 1.00 0.00 C ATOM 760 C ASP A 56 -1.106 -1.665 -9.083 1.00 0.00 C ATOM 761 O ASP A 56 -2.114 -2.170 -8.589 1.00 0.00 O ATOM 762 CB ASP A 56 -0.485 -3.334 -10.803 1.00 0.00 C ATOM 763 CG ASP A 56 0.559 -4.204 -11.505 1.00 0.00 C ATOM 764 OD1 ASP A 56 1.359 -4.830 -10.776 1.00 0.00 O ATOM 765 OD2 ASP A 56 0.534 -4.224 -12.754 1.00 0.00 O ATOM 0 H ASP A 56 0.671 -4.395 -8.838 1.00 0.00 H new ATOM 0 HA ASP A 56 0.891 -1.948 -9.897 1.00 0.00 H new ATOM 0 HB2 ASP A 56 -1.307 -3.971 -10.477 1.00 0.00 H new ATOM 0 HB3 ASP A 56 -0.895 -2.630 -11.527 1.00 0.00 H new ATOM 770 N ILE A 57 -0.907 -0.362 -9.216 1.00 0.00 N ATOM 771 CA ILE A 57 -1.905 0.596 -8.772 1.00 0.00 C ATOM 772 C ILE A 57 -2.955 0.778 -9.869 1.00 0.00 C ATOM 773 O ILE A 57 -4.148 0.595 -9.628 1.00 0.00 O ATOM 774 CB ILE A 57 -1.237 1.902 -8.337 1.00 0.00 C ATOM 775 CG1 ILE A 57 -0.421 1.702 -7.058 1.00 0.00 C ATOM 776 CG2 ILE A 57 -2.268 3.023 -8.190 1.00 0.00 C ATOM 777 CD1 ILE A 57 -1.337 1.532 -5.845 1.00 0.00 C ATOM 0 H ILE A 57 -0.070 0.053 -9.625 1.00 0.00 H new ATOM 0 HA ILE A 57 -2.426 0.222 -7.891 1.00 0.00 H new ATOM 0 HB ILE A 57 -0.540 2.206 -9.119 1.00 0.00 H new ATOM 0 HG12 ILE A 57 0.217 0.824 -7.163 1.00 0.00 H new ATOM 0 HG13 ILE A 57 0.237 2.557 -6.904 1.00 0.00 H new ATOM 0 HG21 ILE A 57 -1.767 3.940 -7.880 1.00 0.00 H new ATOM 0 HG22 ILE A 57 -2.766 3.187 -9.146 1.00 0.00 H new ATOM 0 HG23 ILE A 57 -3.007 2.742 -7.439 1.00 0.00 H new ATOM 0 HD11 ILE A 57 -0.732 1.392 -4.949 1.00 0.00 H new ATOM 0 HD12 ILE A 57 -1.956 2.422 -5.729 1.00 0.00 H new ATOM 0 HD13 ILE A 57 -1.977 0.662 -5.991 1.00 0.00 H new ATOM 789 N GLU A 58 -2.475 1.135 -11.051 1.00 0.00 N ATOM 790 CA GLU A 58 -3.357 1.344 -12.186 1.00 0.00 C ATOM 791 C GLU A 58 -4.423 0.248 -12.238 1.00 0.00 C ATOM 792 O GLU A 58 -5.581 0.517 -12.556 1.00 0.00 O ATOM 793 CB GLU A 58 -2.565 1.401 -13.493 1.00 0.00 C ATOM 794 CG GLU A 58 -1.996 2.801 -13.729 1.00 0.00 C ATOM 795 CD GLU A 58 -0.504 2.738 -14.062 1.00 0.00 C ATOM 796 OE1 GLU A 58 0.286 2.601 -13.103 1.00 0.00 O ATOM 797 OE2 GLU A 58 -0.187 2.826 -15.268 1.00 0.00 O ATOM 0 H GLU A 58 -1.485 1.285 -11.247 1.00 0.00 H new ATOM 0 HA GLU A 58 -3.857 2.305 -12.061 1.00 0.00 H new ATOM 0 HB2 GLU A 58 -1.753 0.675 -13.462 1.00 0.00 H new ATOM 0 HB3 GLU A 58 -3.210 1.122 -14.326 1.00 0.00 H new ATOM 0 HG2 GLU A 58 -2.534 3.283 -14.545 1.00 0.00 H new ATOM 0 HG3 GLU A 58 -2.148 3.414 -12.841 1.00 0.00 H new ATOM 804 N LYS A 59 -3.995 -0.965 -11.921 1.00 0.00 N ATOM 805 CA LYS A 59 -4.898 -2.103 -11.927 1.00 0.00 C ATOM 806 C LYS A 59 -5.793 -2.046 -10.687 1.00 0.00 C ATOM 807 O LYS A 59 -6.988 -2.327 -10.766 1.00 0.00 O ATOM 808 CB LYS A 59 -4.113 -3.410 -12.059 1.00 0.00 C ATOM 809 CG LYS A 59 -3.929 -3.793 -13.529 1.00 0.00 C ATOM 810 CD LYS A 59 -2.565 -4.446 -13.759 1.00 0.00 C ATOM 811 CE LYS A 59 -2.660 -5.563 -14.800 1.00 0.00 C ATOM 812 NZ LYS A 59 -1.500 -6.475 -14.690 1.00 0.00 N ATOM 0 H LYS A 59 -3.034 -1.185 -11.658 1.00 0.00 H new ATOM 0 HA LYS A 59 -5.554 -2.063 -12.796 1.00 0.00 H new ATOM 0 HB2 LYS A 59 -3.138 -3.303 -11.583 1.00 0.00 H new ATOM 0 HB3 LYS A 59 -4.638 -4.208 -11.534 1.00 0.00 H new ATOM 0 HG2 LYS A 59 -4.720 -4.479 -13.831 1.00 0.00 H new ATOM 0 HG3 LYS A 59 -4.021 -2.905 -14.154 1.00 0.00 H new ATOM 0 HD2 LYS A 59 -1.849 -3.694 -14.092 1.00 0.00 H new ATOM 0 HD3 LYS A 59 -2.189 -4.851 -12.820 1.00 0.00 H new ATOM 0 HE2 LYS A 59 -3.585 -6.123 -14.658 1.00 0.00 H new ATOM 0 HE3 LYS A 59 -2.698 -5.133 -15.801 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 -1.581 -7.227 -15.404 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 -0.622 -5.940 -14.848 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 -1.481 -6.899 -13.741 1.00 0.00 H new ATOM 826 N ALA A 60 -5.180 -1.680 -9.571 1.00 0.00 N ATOM 827 CA ALA A 60 -5.906 -1.582 -8.316 1.00 0.00 C ATOM 828 C ALA A 60 -7.001 -0.521 -8.447 1.00 0.00 C ATOM 829 O ALA A 60 -8.115 -0.711 -7.961 1.00 0.00 O ATOM 830 CB ALA A 60 -4.927 -1.273 -7.182 1.00 0.00 C ATOM 0 H ALA A 60 -4.189 -1.448 -9.510 1.00 0.00 H new ATOM 0 HA ALA A 60 -6.391 -2.529 -8.078 1.00 0.00 H new ATOM 0 HB1 ALA A 60 -5.472 -1.200 -6.241 1.00 0.00 H new ATOM 0 HB2 ALA A 60 -4.188 -2.071 -7.112 1.00 0.00 H new ATOM 0 HB3 ALA A 60 -4.423 -0.328 -7.384 1.00 0.00 H new ATOM 836 N THR A 61 -6.645 0.572 -9.105 1.00 0.00 N ATOM 837 CA THR A 61 -7.583 1.663 -9.305 1.00 0.00 C ATOM 838 C THR A 61 -8.788 1.188 -10.121 1.00 0.00 C ATOM 839 O THR A 61 -9.911 1.636 -9.895 1.00 0.00 O ATOM 840 CB THR A 61 -6.828 2.823 -9.957 1.00 0.00 C ATOM 841 OG1 THR A 61 -5.800 3.138 -9.021 1.00 0.00 O ATOM 842 CG2 THR A 61 -7.667 4.100 -10.032 1.00 0.00 C ATOM 0 H THR A 61 -5.720 0.726 -9.506 1.00 0.00 H new ATOM 0 HA THR A 61 -7.990 2.013 -8.356 1.00 0.00 H new ATOM 0 HB THR A 61 -6.517 2.534 -10.961 1.00 0.00 H new ATOM 0 HG1 THR A 61 -5.260 3.880 -9.365 1.00 0.00 H new ATOM 0 HG21 THR A 61 -7.084 4.891 -10.503 1.00 0.00 H new ATOM 0 HG22 THR A 61 -8.565 3.911 -10.621 1.00 0.00 H new ATOM 0 HG23 THR A 61 -7.951 4.408 -9.026 1.00 0.00 H new ATOM 850 N ASP A 62 -8.512 0.287 -11.052 1.00 0.00 N ATOM 851 CA ASP A 62 -9.559 -0.253 -11.903 1.00 0.00 C ATOM 852 C ASP A 62 -10.384 -1.266 -11.107 1.00 0.00 C ATOM 853 O ASP A 62 -11.611 -1.282 -11.198 1.00 0.00 O ATOM 854 CB ASP A 62 -8.967 -0.974 -13.115 1.00 0.00 C ATOM 855 CG ASP A 62 -9.956 -1.255 -14.248 1.00 0.00 C ATOM 856 OD1 ASP A 62 -10.707 -0.317 -14.591 1.00 0.00 O ATOM 857 OD2 ASP A 62 -9.939 -2.402 -14.744 1.00 0.00 O ATOM 0 H ASP A 62 -7.579 -0.083 -11.236 1.00 0.00 H new ATOM 0 HA ASP A 62 -10.178 0.577 -12.244 1.00 0.00 H new ATOM 0 HB2 ASP A 62 -8.146 -0.375 -13.510 1.00 0.00 H new ATOM 0 HB3 ASP A 62 -8.540 -1.920 -12.783 1.00 0.00 H new ATOM 862 N TRP A 63 -9.678 -2.088 -10.345 1.00 0.00 N ATOM 863 CA TRP A 63 -10.330 -3.102 -9.534 1.00 0.00 C ATOM 864 C TRP A 63 -11.391 -2.411 -8.675 1.00 0.00 C ATOM 865 O TRP A 63 -12.546 -2.833 -8.651 1.00 0.00 O ATOM 866 CB TRP A 63 -9.307 -3.883 -8.706 1.00 0.00 C ATOM 867 CG TRP A 63 -9.897 -5.078 -7.954 1.00 0.00 C ATOM 868 CD1 TRP A 63 -9.908 -6.365 -8.328 1.00 0.00 C ATOM 869 CD2 TRP A 63 -10.566 -5.044 -6.676 1.00 0.00 C ATOM 870 NE1 TRP A 63 -10.532 -7.160 -7.389 1.00 0.00 N ATOM 871 CE2 TRP A 63 -10.945 -6.331 -6.352 1.00 0.00 C ATOM 872 CE3 TRP A 63 -10.842 -3.962 -5.821 1.00 0.00 C ATOM 873 CZ2 TRP A 63 -11.621 -6.657 -5.170 1.00 0.00 C ATOM 874 CZ3 TRP A 63 -11.518 -4.304 -4.644 1.00 0.00 C ATOM 875 CH2 TRP A 63 -11.907 -5.595 -4.303 1.00 0.00 C ATOM 0 H TRP A 63 -8.661 -2.073 -10.272 1.00 0.00 H new ATOM 0 HA TRP A 63 -10.821 -3.843 -10.165 1.00 0.00 H new ATOM 0 HB2 TRP A 63 -8.515 -4.237 -9.366 1.00 0.00 H new ATOM 0 HB3 TRP A 63 -8.844 -3.207 -7.987 1.00 0.00 H new ATOM 0 HD1 TRP A 63 -9.482 -6.734 -9.249 1.00 0.00 H new ATOM 0 HE1 TRP A 63 -10.666 -8.170 -7.445 1.00 0.00 H new ATOM 0 HE3 TRP A 63 -10.555 -2.947 -6.054 1.00 0.00 H new ATOM 0 HZ2 TRP A 63 -11.906 -7.673 -4.939 1.00 0.00 H new ATOM 0 HZ3 TRP A 63 -11.754 -3.509 -3.952 1.00 0.00 H new ATOM 0 HH2 TRP A 63 -12.427 -5.778 -3.374 1.00 0.00 H new ATOM 886 N VAL A 64 -10.961 -1.360 -7.992 1.00 0.00 N ATOM 887 CA VAL A 64 -11.860 -0.606 -7.135 1.00 0.00 C ATOM 888 C VAL A 64 -13.212 -0.448 -7.834 1.00 0.00 C ATOM 889 O VAL A 64 -14.258 -0.687 -7.232 1.00 0.00 O ATOM 890 CB VAL A 64 -11.223 0.732 -6.757 1.00 0.00 C ATOM 891 CG1 VAL A 64 -12.204 1.605 -5.972 1.00 0.00 C ATOM 892 CG2 VAL A 64 -9.928 0.520 -5.970 1.00 0.00 C ATOM 0 H VAL A 64 -10.002 -1.013 -8.015 1.00 0.00 H new ATOM 0 HA VAL A 64 -12.037 -1.142 -6.202 1.00 0.00 H new ATOM 0 HB VAL A 64 -10.973 1.256 -7.680 1.00 0.00 H new ATOM 0 HG11 VAL A 64 -11.725 2.550 -5.716 1.00 0.00 H new ATOM 0 HG12 VAL A 64 -13.087 1.799 -6.581 1.00 0.00 H new ATOM 0 HG13 VAL A 64 -12.500 1.089 -5.059 1.00 0.00 H new ATOM 0 HG21 VAL A 64 -9.495 1.487 -5.714 1.00 0.00 H new ATOM 0 HG22 VAL A 64 -10.144 -0.034 -5.057 1.00 0.00 H new ATOM 0 HG23 VAL A 64 -9.221 -0.044 -6.578 1.00 0.00 H new ATOM 902 N PHE A 65 -13.147 -0.047 -9.095 1.00 0.00 N ATOM 903 CA PHE A 65 -14.353 0.146 -9.882 1.00 0.00 C ATOM 904 C PHE A 65 -14.897 -1.191 -10.388 1.00 0.00 C ATOM 905 O PHE A 65 -16.071 -1.501 -10.195 1.00 0.00 O ATOM 906 CB PHE A 65 -13.969 1.014 -11.082 1.00 0.00 C ATOM 907 CG PHE A 65 -12.949 2.107 -10.758 1.00 0.00 C ATOM 908 CD1 PHE A 65 -13.027 2.785 -9.582 1.00 0.00 C ATOM 909 CD2 PHE A 65 -11.963 2.401 -11.648 1.00 0.00 C ATOM 910 CE1 PHE A 65 -12.080 3.799 -9.282 1.00 0.00 C ATOM 911 CE2 PHE A 65 -11.015 3.416 -11.348 1.00 0.00 C ATOM 912 CZ PHE A 65 -11.094 4.093 -10.171 1.00 0.00 C ATOM 0 H PHE A 65 -12.278 0.150 -9.591 1.00 0.00 H new ATOM 0 HA PHE A 65 -15.125 0.614 -9.271 1.00 0.00 H new ATOM 0 HB2 PHE A 65 -13.564 0.374 -11.866 1.00 0.00 H new ATOM 0 HB3 PHE A 65 -14.869 1.479 -11.484 1.00 0.00 H new ATOM 0 HD1 PHE A 65 -13.810 2.552 -8.876 1.00 0.00 H new ATOM 0 HD2 PHE A 65 -11.901 1.863 -12.582 1.00 0.00 H new ATOM 0 HE1 PHE A 65 -12.143 4.337 -8.348 1.00 0.00 H new ATOM 0 HE2 PHE A 65 -10.232 3.650 -12.054 1.00 0.00 H new ATOM 0 HZ PHE A 65 -10.373 4.864 -9.942 1.00 0.00 H new