USER MOD reduce.3.24.130724 H: found=0, std=0, add=224, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 224 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 32 THR OG1 : rot -58:sc= -0.164! USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 39 HIS :FLIP no HD1:sc= -0.628 F(o=-2!,f=-0.63) USER MOD Single : A 44 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.00805) USER MOD Single : A 45 GLN :FLIP amide:sc= -0.781 F(o=-2,f=-0.78) USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 360 N LEU A 24 -3.803 6.926 0.203 1.00 0.00 N ATOM 361 CA LEU A 24 -4.918 5.992 0.119 1.00 0.00 C ATOM 362 C LEU A 24 -4.698 4.998 -1.017 1.00 0.00 C ATOM 363 O LEU A 24 -4.957 3.804 -0.869 1.00 0.00 O ATOM 364 CB LEU A 24 -6.224 6.757 -0.115 1.00 0.00 C ATOM 365 CG LEU A 24 -7.225 6.409 0.988 1.00 0.00 C ATOM 366 CD1 LEU A 24 -8.515 7.203 0.776 1.00 0.00 C ATOM 367 CD2 LEU A 24 -7.536 4.910 0.941 1.00 0.00 C ATOM 0 HA LEU A 24 -4.982 5.445 1.059 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -6.033 7.830 -0.122 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -6.638 6.501 -1.090 1.00 0.00 H new ATOM 0 HG LEU A 24 -6.798 6.662 1.958 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -9.228 6.955 1.562 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -8.295 8.270 0.809 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -8.942 6.951 -0.194 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -8.249 4.662 1.727 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -7.963 4.657 -0.030 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -6.617 4.343 1.092 1.00 0.00 H new ATOM 379 N VAL A 25 -4.214 5.499 -2.148 1.00 0.00 N ATOM 380 CA VAL A 25 -3.962 4.646 -3.304 1.00 0.00 C ATOM 381 C VAL A 25 -2.901 3.603 -2.974 1.00 0.00 C ATOM 382 O VAL A 25 -3.109 2.408 -3.172 1.00 0.00 O ATOM 383 CB VAL A 25 -3.498 5.494 -4.489 1.00 0.00 C ATOM 384 CG1 VAL A 25 -3.236 4.588 -5.694 1.00 0.00 C ATOM 385 CG2 VAL A 25 -4.586 6.510 -4.845 1.00 0.00 C ATOM 0 H VAL A 25 -3.990 6.484 -2.289 1.00 0.00 H new ATOM 0 HA VAL A 25 -4.889 4.136 -3.567 1.00 0.00 H new ATOM 0 HB VAL A 25 -2.581 6.019 -4.222 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -2.905 5.192 -6.539 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -2.463 3.862 -5.442 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -4.153 4.063 -5.961 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -4.256 7.115 -5.690 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -5.502 5.983 -5.112 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -4.775 7.156 -3.988 1.00 0.00 H new ATOM 395 N VAL A 26 -1.763 4.064 -2.461 1.00 0.00 N ATOM 396 CA VAL A 26 -0.676 3.160 -2.103 1.00 0.00 C ATOM 397 C VAL A 26 -1.192 2.029 -1.216 1.00 0.00 C ATOM 398 O VAL A 26 -0.905 0.857 -1.459 1.00 0.00 O ATOM 399 CB VAL A 26 0.418 3.930 -1.363 1.00 0.00 C ATOM 400 CG1 VAL A 26 1.387 2.943 -0.711 1.00 0.00 C ATOM 401 CG2 VAL A 26 1.182 4.810 -2.356 1.00 0.00 C ATOM 0 H VAL A 26 -1.571 5.050 -2.285 1.00 0.00 H new ATOM 0 HA VAL A 26 -0.266 2.732 -3.018 1.00 0.00 H new ATOM 0 HB VAL A 26 -0.036 4.555 -0.594 1.00 0.00 H new ATOM 0 HG11 VAL A 26 2.167 3.493 -0.184 1.00 0.00 H new ATOM 0 HG12 VAL A 26 0.845 2.314 -0.004 1.00 0.00 H new ATOM 0 HG13 VAL A 26 1.841 2.317 -1.479 1.00 0.00 H new ATOM 0 HG21 VAL A 26 1.962 5.360 -1.830 1.00 0.00 H new ATOM 0 HG22 VAL A 26 1.635 4.183 -3.124 1.00 0.00 H new ATOM 0 HG23 VAL A 26 0.493 5.515 -2.822 1.00 0.00 H new ATOM 411 N ILE A 27 -1.955 2.391 -0.188 1.00 0.00 N ATOM 412 CA ILE A 27 -2.505 1.397 0.727 1.00 0.00 C ATOM 413 C ILE A 27 -3.406 0.421 -0.022 1.00 0.00 C ATOM 414 O ILE A 27 -3.336 -0.791 0.186 1.00 0.00 O ATOM 415 CB ILE A 27 -3.304 2.089 1.831 1.00 0.00 C ATOM 416 CG1 ILE A 27 -2.349 2.872 2.735 1.00 0.00 C ATOM 417 CG2 ILE A 27 -4.046 1.040 2.660 1.00 0.00 C ATOM 418 CD1 ILE A 27 -3.145 3.857 3.594 1.00 0.00 C ATOM 0 H ILE A 27 -2.204 3.356 0.031 1.00 0.00 H new ATOM 0 HA ILE A 27 -1.679 0.843 1.171 1.00 0.00 H new ATOM 0 HB ILE A 27 -4.025 2.773 1.383 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -1.792 2.186 3.373 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -1.619 3.409 2.130 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -4.615 1.534 3.447 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -4.726 0.482 2.016 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -3.326 0.355 3.108 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -2.463 4.413 4.237 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -3.682 4.551 2.948 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -3.858 3.309 4.210 1.00 0.00 H new ATOM 430 N LEU A 28 -4.248 0.956 -0.901 1.00 0.00 N ATOM 431 CA LEU A 28 -5.154 0.121 -1.680 1.00 0.00 C ATOM 432 C LEU A 28 -4.371 -0.927 -2.464 1.00 0.00 C ATOM 433 O LEU A 28 -4.784 -2.082 -2.556 1.00 0.00 O ATOM 434 CB LEU A 28 -5.959 0.990 -2.651 1.00 0.00 C ATOM 435 CG LEU A 28 -7.447 0.879 -2.325 1.00 0.00 C ATOM 436 CD1 LEU A 28 -7.710 1.463 -0.934 1.00 0.00 C ATOM 437 CD2 LEU A 28 -8.257 1.658 -3.364 1.00 0.00 C ATOM 0 H LEU A 28 -4.321 1.956 -1.090 1.00 0.00 H new ATOM 0 HA LEU A 28 -5.834 -0.385 -0.995 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.637 2.029 -2.578 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.776 0.671 -3.677 1.00 0.00 H new ATOM 0 HG LEU A 28 -7.745 -0.169 -2.342 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -8.772 1.384 -0.701 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -7.134 0.910 -0.192 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -7.412 2.511 -0.917 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -9.319 1.579 -3.131 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -7.959 2.706 -3.346 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -8.071 1.244 -4.355 1.00 0.00 H new ATOM 449 N VAL A 29 -3.241 -0.515 -3.026 1.00 0.00 N ATOM 450 CA VAL A 29 -2.409 -1.429 -3.802 1.00 0.00 C ATOM 451 C VAL A 29 -1.903 -2.570 -2.926 1.00 0.00 C ATOM 452 O VAL A 29 -1.986 -3.739 -3.303 1.00 0.00 O ATOM 453 CB VAL A 29 -1.219 -0.674 -4.399 1.00 0.00 C ATOM 454 CG1 VAL A 29 -0.388 -1.626 -5.265 1.00 0.00 C ATOM 455 CG2 VAL A 29 -1.728 0.483 -5.261 1.00 0.00 C ATOM 0 H VAL A 29 -2.881 0.437 -2.961 1.00 0.00 H new ATOM 0 HA VAL A 29 -3.015 -1.846 -4.606 1.00 0.00 H new ATOM 0 HB VAL A 29 -0.599 -0.283 -3.592 1.00 0.00 H new ATOM 0 HG11 VAL A 29 0.459 -1.086 -5.689 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -0.023 -2.450 -4.652 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -1.008 -2.020 -6.071 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -0.880 1.020 -5.686 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -2.350 0.091 -6.066 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -2.317 1.163 -4.646 1.00 0.00 H new ATOM 465 N LEU A 30 -1.377 -2.221 -1.757 1.00 0.00 N ATOM 466 CA LEU A 30 -0.863 -3.225 -0.833 1.00 0.00 C ATOM 467 C LEU A 30 -1.949 -4.233 -0.477 1.00 0.00 C ATOM 468 O LEU A 30 -1.710 -5.442 -0.463 1.00 0.00 O ATOM 469 CB LEU A 30 -0.354 -2.550 0.443 1.00 0.00 C ATOM 470 CG LEU A 30 1.154 -2.772 0.572 1.00 0.00 C ATOM 471 CD1 LEU A 30 1.873 -2.126 -0.614 1.00 0.00 C ATOM 472 CD2 LEU A 30 1.653 -2.141 1.874 1.00 0.00 C ATOM 0 H LEU A 30 -1.296 -1.259 -1.429 1.00 0.00 H new ATOM 0 HA LEU A 30 -0.041 -3.750 -1.319 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -0.574 -1.483 0.415 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -0.868 -2.959 1.313 1.00 0.00 H new ATOM 0 HG LEU A 30 1.361 -3.842 0.582 1.00 0.00 H new ATOM 0 HD11 LEU A 30 2.947 -2.286 -0.519 1.00 0.00 H new ATOM 0 HD12 LEU A 30 1.520 -2.575 -1.542 1.00 0.00 H new ATOM 0 HD13 LEU A 30 1.665 -1.056 -0.627 1.00 0.00 H new ATOM 0 HD21 LEU A 30 2.728 -2.299 1.966 1.00 0.00 H new ATOM 0 HD22 LEU A 30 1.443 -1.071 1.864 1.00 0.00 H new ATOM 0 HD23 LEU A 30 1.144 -2.603 2.720 1.00 0.00 H new ATOM 484 N LEU A 31 -3.145 -3.729 -0.188 1.00 0.00 N ATOM 485 CA LEU A 31 -4.263 -4.595 0.169 1.00 0.00 C ATOM 486 C LEU A 31 -4.574 -5.564 -0.967 1.00 0.00 C ATOM 487 O LEU A 31 -4.825 -6.746 -0.738 1.00 0.00 O ATOM 488 CB LEU A 31 -5.501 -3.750 0.476 1.00 0.00 C ATOM 489 CG LEU A 31 -5.665 -3.614 1.990 1.00 0.00 C ATOM 490 CD1 LEU A 31 -4.389 -3.024 2.591 1.00 0.00 C ATOM 491 CD2 LEU A 31 -6.846 -2.690 2.294 1.00 0.00 C ATOM 0 H LEU A 31 -3.364 -2.733 -0.194 1.00 0.00 H new ATOM 0 HA LEU A 31 -3.986 -5.168 1.054 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -5.404 -2.765 0.020 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -6.387 -4.215 0.044 1.00 0.00 H new ATOM 0 HG LEU A 31 -5.850 -4.596 2.424 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -4.506 -2.927 3.670 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -3.547 -3.682 2.375 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -4.203 -2.042 2.157 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -6.963 -2.593 3.373 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -6.661 -1.708 1.859 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -7.756 -3.110 1.866 1.00 0.00 H new ATOM 503 N THR A 32 -4.554 -5.055 -2.194 1.00 0.00 N ATOM 504 CA THR A 32 -4.837 -5.885 -3.358 1.00 0.00 C ATOM 505 C THR A 32 -3.825 -7.023 -3.464 1.00 0.00 C ATOM 506 O THR A 32 -4.201 -8.186 -3.627 1.00 0.00 O ATOM 507 CB THR A 32 -4.784 -5.037 -4.631 1.00 0.00 C ATOM 508 OG1 THR A 32 -4.570 -3.676 -4.284 1.00 0.00 O ATOM 509 CG2 THR A 32 -6.105 -5.169 -5.391 1.00 0.00 C ATOM 0 H THR A 32 -4.346 -4.079 -2.407 1.00 0.00 H new ATOM 0 HA THR A 32 -5.835 -6.308 -3.243 1.00 0.00 H new ATOM 0 HB THR A 32 -3.967 -5.384 -5.264 1.00 0.00 H new ATOM 0 HG1 THR A 32 -5.284 -3.375 -3.684 1.00 0.00 H new ATOM 0 HG21 THR A 32 -6.065 -4.564 -6.297 1.00 0.00 H new ATOM 0 HG22 THR A 32 -6.268 -6.213 -5.658 1.00 0.00 H new ATOM 0 HG23 THR A 32 -6.924 -4.824 -4.760 1.00 0.00 H new ATOM 517 N VAL A 33 -2.544 -6.681 -3.370 1.00 0.00 N ATOM 518 CA VAL A 33 -1.488 -7.683 -3.455 1.00 0.00 C ATOM 519 C VAL A 33 -1.688 -8.762 -2.395 1.00 0.00 C ATOM 520 O VAL A 33 -1.594 -9.955 -2.685 1.00 0.00 O ATOM 521 CB VAL A 33 -0.123 -7.021 -3.260 1.00 0.00 C ATOM 522 CG1 VAL A 33 0.972 -8.089 -3.293 1.00 0.00 C ATOM 523 CG2 VAL A 33 0.117 -6.011 -4.384 1.00 0.00 C ATOM 0 H VAL A 33 -2.214 -5.725 -3.236 1.00 0.00 H new ATOM 0 HA VAL A 33 -1.530 -8.145 -4.441 1.00 0.00 H new ATOM 0 HB VAL A 33 -0.101 -6.509 -2.298 1.00 0.00 H new ATOM 0 HG11 VAL A 33 1.945 -7.617 -3.154 1.00 0.00 H new ATOM 0 HG12 VAL A 33 0.801 -8.810 -2.494 1.00 0.00 H new ATOM 0 HG13 VAL A 33 0.951 -8.602 -4.255 1.00 0.00 H new ATOM 0 HG21 VAL A 33 1.089 -5.538 -4.247 1.00 0.00 H new ATOM 0 HG22 VAL A 33 0.096 -6.524 -5.345 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -0.663 -5.250 -4.362 1.00 0.00 H new ATOM 533 N LEU A 34 -1.967 -8.335 -1.168 1.00 0.00 N ATOM 534 CA LEU A 34 -2.180 -9.273 -0.073 1.00 0.00 C ATOM 535 C LEU A 34 -3.384 -10.162 -0.356 1.00 0.00 C ATOM 536 O LEU A 34 -3.439 -11.311 0.087 1.00 0.00 O ATOM 537 CB LEU A 34 -2.402 -8.510 1.234 1.00 0.00 C ATOM 538 CG LEU A 34 -1.936 -9.367 2.413 1.00 0.00 C ATOM 539 CD1 LEU A 34 -0.454 -9.102 2.683 1.00 0.00 C ATOM 540 CD2 LEU A 34 -2.751 -9.007 3.659 1.00 0.00 C ATOM 0 H LEU A 34 -2.050 -7.352 -0.908 1.00 0.00 H new ATOM 0 HA LEU A 34 -1.294 -9.900 0.020 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -1.852 -7.569 1.216 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -3.457 -8.261 1.347 1.00 0.00 H new ATOM 0 HG LEU A 34 -2.080 -10.421 2.174 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -0.122 -9.713 3.523 1.00 0.00 H new ATOM 0 HD12 LEU A 34 0.128 -9.356 1.797 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -0.310 -8.048 2.922 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -2.420 -9.617 4.499 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -2.606 -7.953 3.896 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -3.808 -9.194 3.469 1.00 0.00 H new ATOM 552 N ALA A 35 -4.349 -9.626 -1.098 1.00 0.00 N ATOM 553 CA ALA A 35 -5.551 -10.382 -1.432 1.00 0.00 C ATOM 554 C ALA A 35 -5.232 -11.476 -2.444 1.00 0.00 C ATOM 555 O ALA A 35 -5.530 -12.650 -2.219 1.00 0.00 O ATOM 556 CB ALA A 35 -6.611 -9.444 -2.010 1.00 0.00 C ATOM 0 H ALA A 35 -4.323 -8.679 -1.476 1.00 0.00 H new ATOM 0 HA ALA A 35 -5.932 -10.845 -0.522 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -7.506 -10.015 -2.257 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -6.860 -8.679 -1.274 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -6.224 -8.968 -2.911 1.00 0.00 H new ATOM 562 N LEU A 36 -4.630 -11.084 -3.563 1.00 0.00 N ATOM 563 CA LEU A 36 -4.280 -12.042 -4.605 1.00 0.00 C ATOM 564 C LEU A 36 -3.374 -13.136 -4.046 1.00 0.00 C ATOM 565 O LEU A 36 -3.491 -14.303 -4.419 1.00 0.00 O ATOM 566 CB LEU A 36 -3.567 -11.327 -5.754 1.00 0.00 C ATOM 567 CG LEU A 36 -4.577 -10.482 -6.534 1.00 0.00 C ATOM 568 CD1 LEU A 36 -3.877 -9.250 -7.110 1.00 0.00 C ATOM 569 CD2 LEU A 36 -5.162 -11.315 -7.676 1.00 0.00 C ATOM 0 H LEU A 36 -4.376 -10.118 -3.770 1.00 0.00 H new ATOM 0 HA LEU A 36 -5.198 -12.499 -4.974 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -2.771 -10.693 -5.364 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -3.099 -12.056 -6.415 1.00 0.00 H new ATOM 0 HG LEU A 36 -5.378 -10.165 -5.866 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -4.597 -8.649 -7.665 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -3.458 -8.656 -6.297 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -3.076 -9.566 -7.778 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -5.882 -10.715 -8.233 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -4.360 -11.631 -8.343 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -5.662 -12.193 -7.267 1.00 0.00 H new ATOM 581 N LEU A 37 -2.470 -12.749 -3.151 1.00 0.00 N ATOM 582 CA LEU A 37 -1.548 -13.704 -2.550 1.00 0.00 C ATOM 583 C LEU A 37 -2.310 -14.766 -1.766 1.00 0.00 C ATOM 584 O LEU A 37 -2.045 -15.960 -1.900 1.00 0.00 O ATOM 585 CB LEU A 37 -0.578 -12.976 -1.617 1.00 0.00 C ATOM 586 CG LEU A 37 0.805 -13.624 -1.711 1.00 0.00 C ATOM 587 CD1 LEU A 37 1.772 -12.903 -0.770 1.00 0.00 C ATOM 588 CD2 LEU A 37 0.706 -15.096 -1.309 1.00 0.00 C ATOM 0 H LEU A 37 -2.357 -11.788 -2.828 1.00 0.00 H new ATOM 0 HA LEU A 37 -0.988 -14.191 -3.348 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -0.517 -11.922 -1.889 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -0.942 -13.019 -0.591 1.00 0.00 H new ATOM 0 HG LEU A 37 1.172 -13.550 -2.735 1.00 0.00 H new ATOM 0 HD11 LEU A 37 2.757 -13.365 -0.837 1.00 0.00 H new ATOM 0 HD12 LEU A 37 1.843 -11.853 -1.056 1.00 0.00 H new ATOM 0 HD13 LEU A 37 1.406 -12.976 0.254 1.00 0.00 H new ATOM 0 HD21 LEU A 37 1.691 -15.558 -1.376 1.00 0.00 H new ATOM 0 HD22 LEU A 37 0.339 -15.170 -0.285 1.00 0.00 H new ATOM 0 HD23 LEU A 37 0.017 -15.611 -1.979 1.00 0.00 H new ATOM 600 N SER A 38 -3.258 -14.324 -0.946 1.00 0.00 N ATOM 601 CA SER A 38 -4.051 -15.247 -0.143 1.00 0.00 C ATOM 602 C SER A 38 -4.867 -16.174 -1.039 1.00 0.00 C ATOM 603 O SER A 38 -4.912 -17.384 -0.816 1.00 0.00 O ATOM 604 CB SER A 38 -4.991 -14.465 0.773 1.00 0.00 C ATOM 605 OG SER A 38 -5.287 -15.249 1.922 1.00 0.00 O ATOM 0 H SER A 38 -3.495 -13.340 -0.821 1.00 0.00 H new ATOM 0 HA SER A 38 -3.372 -15.849 0.460 1.00 0.00 H new ATOM 0 HB2 SER A 38 -4.528 -13.524 1.070 1.00 0.00 H new ATOM 0 HB3 SER A 38 -5.910 -14.215 0.242 1.00 0.00 H new ATOM 0 HG SER A 38 -5.889 -14.749 2.513 1.00 0.00 H new ATOM 611 N HIS A 39 -5.506 -15.599 -2.051 1.00 0.00 N ATOM 612 CA HIS A 39 -6.317 -16.384 -2.974 1.00 0.00 C ATOM 613 C HIS A 39 -5.467 -17.450 -3.659 1.00 0.00 C ATOM 614 O HIS A 39 -5.887 -18.600 -3.796 1.00 0.00 O ATOM 615 CB HIS A 39 -6.941 -15.470 -4.030 1.00 0.00 C ATOM 616 CG HIS A 39 -6.798 -16.101 -5.386 1.00 0.00 C ATOM 617 ND1 HIS A 39 -7.285 -17.274 -5.911 1.00 0.00 N flip ATOM 618 CD2 HIS A 39 -6.069 -15.506 -6.406 1.00 0.00 C flip ATOM 619 CE1 HIS A 39 -6.866 -17.407 -7.231 1.00 0.00 C flip ATOM 620 NE2 HIS A 39 -6.138 -16.314 -7.478 1.00 0.00 N flip ATOM 0 H HIS A 39 -5.479 -14.599 -2.253 1.00 0.00 H new ATOM 0 HA HIS A 39 -7.108 -16.874 -2.406 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -7.994 -15.302 -3.805 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -6.453 -14.495 -4.017 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -5.542 -14.565 -6.349 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -7.082 -18.219 -7.910 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -5.689 -16.117 -8.372 1.00 0.00 H new ATOM 628 N ARG A 40 -4.271 -17.060 -4.088 1.00 0.00 N ATOM 629 CA ARG A 40 -3.371 -17.991 -4.757 1.00 0.00 C ATOM 630 C ARG A 40 -3.006 -19.146 -3.830 1.00 0.00 C ATOM 631 O ARG A 40 -2.942 -20.299 -4.255 1.00 0.00 O ATOM 632 CB ARG A 40 -2.097 -17.263 -5.191 1.00 0.00 C ATOM 633 CG ARG A 40 -2.381 -16.440 -6.450 1.00 0.00 C ATOM 634 CD ARG A 40 -1.949 -17.227 -7.690 1.00 0.00 C ATOM 635 NE ARG A 40 -2.136 -16.423 -8.890 1.00 0.00 N ATOM 636 CZ ARG A 40 -1.996 -16.954 -10.100 1.00 0.00 C ATOM 637 NH1 ARG A 40 -1.689 -18.216 -10.228 1.00 0.00 N ATOM 638 NH2 ARG A 40 -2.168 -16.213 -11.160 1.00 0.00 N ATOM 0 H ARG A 40 -3.905 -16.113 -3.985 1.00 0.00 H new ATOM 0 HA ARG A 40 -3.880 -18.391 -5.634 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -1.747 -16.612 -4.390 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -1.303 -17.983 -5.386 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -3.443 -16.204 -6.509 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -1.845 -15.492 -6.405 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -0.902 -17.518 -7.598 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -2.530 -18.146 -7.766 1.00 0.00 H new ATOM 0 HE ARG A 40 -2.378 -15.436 -8.800 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -1.556 -18.795 -9.399 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -1.582 -18.623 -11.157 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -2.410 -15.227 -11.059 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -2.061 -16.620 -12.089 1.00 0.00 H new ATOM 652 N ARG A 41 -2.771 -18.828 -2.562 1.00 0.00 N ATOM 653 CA ARG A 41 -2.415 -19.849 -1.583 1.00 0.00 C ATOM 654 C ARG A 41 -3.576 -20.816 -1.372 1.00 0.00 C ATOM 655 O ARG A 41 -3.378 -22.028 -1.286 1.00 0.00 O ATOM 656 CB ARG A 41 -2.049 -19.190 -0.252 1.00 0.00 C ATOM 657 CG ARG A 41 -0.755 -19.805 0.283 1.00 0.00 C ATOM 658 CD ARG A 41 -0.436 -19.215 1.657 1.00 0.00 C ATOM 659 NE ARG A 41 0.538 -20.049 2.352 1.00 0.00 N ATOM 660 CZ ARG A 41 0.163 -21.140 3.009 1.00 0.00 C ATOM 661 NH1 ARG A 41 -1.096 -21.482 3.042 1.00 0.00 N ATOM 662 NH2 ARG A 41 1.053 -21.871 3.624 1.00 0.00 N ATOM 0 H ARG A 41 -2.820 -17.880 -2.190 1.00 0.00 H new ATOM 0 HA ARG A 41 -1.557 -20.406 -1.961 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -1.924 -18.116 -0.388 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -2.855 -19.329 0.468 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -0.858 -20.888 0.356 1.00 0.00 H new ATOM 0 HG3 ARG A 41 0.065 -19.609 -0.407 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -0.045 -18.204 1.544 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -1.348 -19.139 2.249 1.00 0.00 H new ATOM 0 HE ARG A 41 1.524 -19.790 2.333 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -1.792 -20.911 2.563 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -1.384 -22.320 3.547 1.00 0.00 H new ATOM 0 HH21 ARG A 41 2.037 -21.604 3.600 1.00 0.00 H new ATOM 0 HH22 ARG A 41 0.764 -22.709 4.129 1.00 0.00 H new ATOM 676 N ALA A 42 -4.785 -20.271 -1.288 1.00 0.00 N ATOM 677 CA ALA A 42 -5.972 -21.096 -1.088 1.00 0.00 C ATOM 678 C ALA A 42 -6.118 -22.103 -2.223 1.00 0.00 C ATOM 679 O ALA A 42 -6.308 -23.296 -1.989 1.00 0.00 O ATOM 680 CB ALA A 42 -7.218 -20.211 -1.025 1.00 0.00 C ATOM 0 H ALA A 42 -4.969 -19.270 -1.355 1.00 0.00 H new ATOM 0 HA ALA A 42 -5.864 -21.637 -0.148 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -8.100 -20.834 -0.876 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -7.125 -19.510 -0.196 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -7.319 -19.658 -1.959 1.00 0.00 H new ATOM 686 N LEU A 43 -6.026 -21.616 -3.455 1.00 0.00 N ATOM 687 CA LEU A 43 -6.150 -22.487 -4.615 1.00 0.00 C ATOM 688 C LEU A 43 -5.090 -23.581 -4.586 1.00 0.00 C ATOM 689 O LEU A 43 -5.368 -24.736 -4.912 1.00 0.00 O ATOM 690 CB LEU A 43 -6.006 -21.666 -5.902 1.00 0.00 C ATOM 691 CG LEU A 43 -7.375 -21.488 -6.562 1.00 0.00 C ATOM 692 CD1 LEU A 43 -7.901 -22.849 -7.030 1.00 0.00 C ATOM 693 CD2 LEU A 43 -8.350 -20.882 -5.548 1.00 0.00 C ATOM 0 H LEU A 43 -5.868 -20.633 -3.674 1.00 0.00 H new ATOM 0 HA LEU A 43 -7.134 -22.955 -4.589 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -5.572 -20.692 -5.676 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -5.324 -22.167 -6.589 1.00 0.00 H new ATOM 0 HG LEU A 43 -7.282 -20.824 -7.421 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -8.876 -22.720 -7.500 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -7.205 -23.280 -7.750 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -7.996 -23.516 -6.173 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -9.327 -20.754 -6.014 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -8.442 -21.547 -4.690 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -7.976 -19.913 -5.217 1.00 0.00 H new ATOM 705 N LYS A 44 -3.877 -23.209 -4.198 1.00 0.00 N ATOM 706 CA LYS A 44 -2.781 -24.169 -4.131 1.00 0.00 C ATOM 707 C LYS A 44 -3.132 -25.320 -3.194 1.00 0.00 C ATOM 708 O LYS A 44 -2.993 -26.490 -3.552 1.00 0.00 O ATOM 709 CB LYS A 44 -1.510 -23.475 -3.635 1.00 0.00 C ATOM 710 CG LYS A 44 -0.319 -24.423 -3.787 1.00 0.00 C ATOM 711 CD LYS A 44 0.976 -23.670 -3.476 1.00 0.00 C ATOM 712 CE LYS A 44 2.162 -24.634 -3.566 1.00 0.00 C ATOM 713 NZ LYS A 44 2.243 -25.438 -2.315 1.00 0.00 N ATOM 0 H LYS A 44 -3.627 -22.258 -3.927 1.00 0.00 H new ATOM 0 HA LYS A 44 -2.612 -24.569 -5.131 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -1.336 -22.561 -4.204 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -1.626 -23.184 -2.591 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -0.429 -25.273 -3.113 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -0.286 -24.822 -4.801 1.00 0.00 H new ATOM 0 HD2 LYS A 44 1.108 -22.847 -4.179 1.00 0.00 H new ATOM 0 HD3 LYS A 44 0.924 -23.232 -2.479 1.00 0.00 H new ATOM 0 HE2 LYS A 44 2.045 -25.292 -4.427 1.00 0.00 H new ATOM 0 HE3 LYS A 44 3.087 -24.077 -3.714 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 3.087 -26.045 -2.346 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 2.305 -24.800 -1.496 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 1.393 -26.031 -2.228 1.00 0.00 H new ATOM 727 N GLN A 45 -3.584 -24.980 -1.991 1.00 0.00 N ATOM 728 CA GLN A 45 -3.950 -25.995 -1.009 1.00 0.00 C ATOM 729 C GLN A 45 -5.147 -26.803 -1.493 1.00 0.00 C ATOM 730 O GLN A 45 -5.281 -27.984 -1.173 1.00 0.00 O ATOM 731 CB GLN A 45 -4.286 -25.328 0.327 1.00 0.00 C ATOM 732 CG GLN A 45 -3.068 -24.554 0.837 1.00 0.00 C ATOM 733 CD GLN A 45 -3.521 -23.356 1.663 1.00 0.00 C ATOM 734 OE1 GLN A 45 -3.224 -22.149 1.263 1.00 0.00 O flip ATOM 735 NE2 GLN A 45 -4.161 -23.523 2.701 1.00 0.00 N flip ATOM 0 H GLN A 45 -3.705 -24.018 -1.674 1.00 0.00 H new ATOM 0 HA GLN A 45 -3.104 -26.669 -0.877 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -5.133 -24.653 0.205 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -4.582 -26.082 1.057 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -2.439 -25.207 1.442 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -2.462 -24.218 -0.004 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -4.392 -24.467 3.012 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -4.461 -22.718 3.251 1.00 0.00 H new ATOM 744 N LYS A 46 -6.020 -26.158 -2.259 1.00 0.00 N ATOM 745 CA LYS A 46 -7.207 -26.826 -2.779 1.00 0.00 C ATOM 746 C LYS A 46 -6.818 -27.930 -3.757 1.00 0.00 C ATOM 747 O LYS A 46 -7.405 -29.011 -3.753 1.00 0.00 O ATOM 748 CB LYS A 46 -8.113 -25.813 -3.481 1.00 0.00 C ATOM 749 CG LYS A 46 -9.413 -26.498 -3.906 1.00 0.00 C ATOM 750 CD LYS A 46 -10.353 -25.466 -4.533 1.00 0.00 C ATOM 751 CE LYS A 46 -11.679 -26.136 -4.896 1.00 0.00 C ATOM 752 NZ LYS A 46 -12.635 -25.108 -5.397 1.00 0.00 N ATOM 0 H LYS A 46 -5.929 -25.179 -2.532 1.00 0.00 H new ATOM 0 HA LYS A 46 -7.744 -27.273 -1.942 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -8.330 -24.980 -2.813 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -7.606 -25.399 -4.353 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -9.201 -27.293 -4.620 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -9.890 -26.963 -3.043 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -10.527 -24.646 -3.836 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -9.895 -25.036 -5.424 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -11.517 -26.899 -5.658 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -12.095 -26.640 -4.024 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -13.537 -25.564 -5.644 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -12.798 -24.396 -4.657 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -12.238 -24.646 -6.240 1.00 0.00 H new