USER MOD reduce.3.24.130724 H: found=0, std=0, add=224, rem=0, adj=4 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 180:sc= -0.166 USER MOD Single : A 38 SER OG : rot 80:sc= 0.311 USER MOD Single : A 39 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 44 LYS NZ :NH3+ -149:sc=-0.00169 (180deg=-0.583) USER MOD Single : A 45 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 46 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0708) USER MOD ----------------------------------------------------------------- ATOM 360 N LEU A 24 -3.459 6.952 0.434 1.00 0.00 N ATOM 361 CA LEU A 24 -4.511 5.944 0.446 1.00 0.00 C ATOM 362 C LEU A 24 -4.314 4.954 -0.697 1.00 0.00 C ATOM 363 O LEU A 24 -4.529 3.753 -0.537 1.00 0.00 O ATOM 364 CB LEU A 24 -5.877 6.617 0.312 1.00 0.00 C ATOM 365 CG LEU A 24 -6.727 6.299 1.544 1.00 0.00 C ATOM 366 CD1 LEU A 24 -8.056 7.051 1.456 1.00 0.00 C ATOM 367 CD2 LEU A 24 -6.998 4.792 1.614 1.00 0.00 C ATOM 0 HA LEU A 24 -4.464 5.404 1.392 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -5.754 7.695 0.210 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -6.380 6.267 -0.590 1.00 0.00 H new ATOM 0 HG LEU A 24 -6.190 6.610 2.440 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -8.661 6.824 2.334 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -7.865 8.123 1.414 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -8.590 6.742 0.557 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -7.604 4.572 2.493 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -7.532 4.476 0.717 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -6.052 4.255 1.681 1.00 0.00 H new ATOM 379 N VAL A 25 -3.902 5.466 -1.852 1.00 0.00 N ATOM 380 CA VAL A 25 -3.679 4.617 -3.015 1.00 0.00 C ATOM 381 C VAL A 25 -2.597 3.581 -2.725 1.00 0.00 C ATOM 382 O VAL A 25 -2.746 2.407 -3.056 1.00 0.00 O ATOM 383 CB VAL A 25 -3.262 5.472 -4.213 1.00 0.00 C ATOM 384 CG1 VAL A 25 -2.889 4.565 -5.385 1.00 0.00 C ATOM 385 CG2 VAL A 25 -4.427 6.377 -4.620 1.00 0.00 C ATOM 0 H VAL A 25 -3.717 6.457 -2.007 1.00 0.00 H new ATOM 0 HA VAL A 25 -4.609 4.098 -3.245 1.00 0.00 H new ATOM 0 HB VAL A 25 -2.402 6.083 -3.941 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -2.592 5.176 -6.238 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -2.060 3.919 -5.096 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -3.748 3.953 -5.659 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -4.132 6.987 -5.474 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -5.286 5.764 -4.892 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -4.693 7.025 -3.785 1.00 0.00 H new ATOM 395 N VAL A 26 -1.507 4.029 -2.106 1.00 0.00 N ATOM 396 CA VAL A 26 -0.406 3.132 -1.775 1.00 0.00 C ATOM 397 C VAL A 26 -0.903 1.963 -0.930 1.00 0.00 C ATOM 398 O VAL A 26 -0.520 0.814 -1.155 1.00 0.00 O ATOM 399 CB VAL A 26 0.675 3.893 -1.010 1.00 0.00 C ATOM 400 CG1 VAL A 26 1.813 2.938 -0.644 1.00 0.00 C ATOM 401 CG2 VAL A 26 1.220 5.022 -1.887 1.00 0.00 C ATOM 0 H VAL A 26 -1.364 4.999 -1.826 1.00 0.00 H new ATOM 0 HA VAL A 26 0.012 2.743 -2.703 1.00 0.00 H new ATOM 0 HB VAL A 26 0.247 4.312 -0.099 1.00 0.00 H new ATOM 0 HG11 VAL A 26 2.584 3.482 -0.098 1.00 0.00 H new ATOM 0 HG12 VAL A 26 1.426 2.133 -0.019 1.00 0.00 H new ATOM 0 HG13 VAL A 26 2.241 2.517 -1.554 1.00 0.00 H new ATOM 0 HG21 VAL A 26 1.992 5.566 -1.342 1.00 0.00 H new ATOM 0 HG22 VAL A 26 1.647 4.602 -2.798 1.00 0.00 H new ATOM 0 HG23 VAL A 26 0.410 5.704 -2.147 1.00 0.00 H new ATOM 411 N ILE A 27 -1.757 2.264 0.040 1.00 0.00 N ATOM 412 CA ILE A 27 -2.300 1.228 0.912 1.00 0.00 C ATOM 413 C ILE A 27 -3.274 0.342 0.144 1.00 0.00 C ATOM 414 O ILE A 27 -3.241 -0.882 0.262 1.00 0.00 O ATOM 415 CB ILE A 27 -3.017 1.871 2.106 1.00 0.00 C ATOM 416 CG1 ILE A 27 -2.004 2.153 3.218 1.00 0.00 C ATOM 417 CG2 ILE A 27 -4.099 0.923 2.639 1.00 0.00 C ATOM 418 CD1 ILE A 27 -0.879 3.036 2.677 1.00 0.00 C ATOM 0 H ILE A 27 -2.087 3.208 0.243 1.00 0.00 H new ATOM 0 HA ILE A 27 -1.476 0.613 1.275 1.00 0.00 H new ATOM 0 HB ILE A 27 -3.480 2.803 1.783 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -2.497 2.647 4.055 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -1.595 1.216 3.596 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -4.604 1.387 3.487 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -4.825 0.720 1.852 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -3.638 -0.012 2.958 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -0.159 3.235 3.471 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -0.379 2.525 1.854 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -1.295 3.978 2.320 1.00 0.00 H new ATOM 430 N LEU A 28 -4.144 0.968 -0.638 1.00 0.00 N ATOM 431 CA LEU A 28 -5.127 0.224 -1.414 1.00 0.00 C ATOM 432 C LEU A 28 -4.441 -0.825 -2.286 1.00 0.00 C ATOM 433 O LEU A 28 -4.915 -1.955 -2.405 1.00 0.00 O ATOM 434 CB LEU A 28 -5.929 1.180 -2.299 1.00 0.00 C ATOM 435 CG LEU A 28 -7.027 0.406 -3.032 1.00 0.00 C ATOM 436 CD1 LEU A 28 -8.376 1.085 -2.795 1.00 0.00 C ATOM 437 CD2 LEU A 28 -6.722 0.389 -4.531 1.00 0.00 C ATOM 0 H LEU A 28 -4.189 1.981 -0.751 1.00 0.00 H new ATOM 0 HA LEU A 28 -5.801 -0.280 -0.721 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -6.371 1.969 -1.691 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.269 1.664 -3.019 1.00 0.00 H new ATOM 0 HG LEU A 28 -7.064 -0.616 -2.655 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -9.158 0.533 -3.317 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -8.594 1.099 -1.727 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -8.340 2.107 -3.172 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -7.503 -0.162 -5.055 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -6.685 1.412 -4.906 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -5.760 -0.095 -4.701 1.00 0.00 H new ATOM 449 N VAL A 29 -3.323 -0.443 -2.891 1.00 0.00 N ATOM 450 CA VAL A 29 -2.581 -1.357 -3.749 1.00 0.00 C ATOM 451 C VAL A 29 -2.008 -2.511 -2.934 1.00 0.00 C ATOM 452 O VAL A 29 -2.189 -3.679 -3.278 1.00 0.00 O ATOM 453 CB VAL A 29 -1.445 -0.611 -4.450 1.00 0.00 C ATOM 454 CG1 VAL A 29 -0.622 -1.593 -5.287 1.00 0.00 C ATOM 455 CG2 VAL A 29 -2.033 0.466 -5.365 1.00 0.00 C ATOM 0 H VAL A 29 -2.913 0.487 -2.804 1.00 0.00 H new ATOM 0 HA VAL A 29 -3.265 -1.759 -4.496 1.00 0.00 H new ATOM 0 HB VAL A 29 -0.803 -0.147 -3.702 1.00 0.00 H new ATOM 0 HG11 VAL A 29 0.187 -1.058 -5.785 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -0.203 -2.362 -4.638 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -1.263 -2.060 -6.035 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -1.225 0.999 -5.866 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -2.676 -0.001 -6.111 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -2.618 1.169 -4.771 1.00 0.00 H new ATOM 465 N LEU A 30 -1.313 -2.176 -1.853 1.00 0.00 N ATOM 466 CA LEU A 30 -0.716 -3.193 -0.997 1.00 0.00 C ATOM 467 C LEU A 30 -1.783 -4.150 -0.483 1.00 0.00 C ATOM 468 O LEU A 30 -1.524 -5.337 -0.283 1.00 0.00 O ATOM 469 CB LEU A 30 -0.007 -2.526 0.185 1.00 0.00 C ATOM 470 CG LEU A 30 1.499 -2.801 0.106 1.00 0.00 C ATOM 471 CD1 LEU A 30 2.230 -1.937 1.131 1.00 0.00 C ATOM 472 CD2 LEU A 30 1.769 -4.282 0.398 1.00 0.00 C ATOM 0 H LEU A 30 -1.150 -1.216 -1.550 1.00 0.00 H new ATOM 0 HA LEU A 30 0.009 -3.759 -1.582 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -0.191 -1.452 0.173 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -0.407 -2.908 1.124 1.00 0.00 H new ATOM 0 HG LEU A 30 1.858 -2.559 -0.894 1.00 0.00 H new ATOM 0 HD11 LEU A 30 3.301 -2.133 1.074 1.00 0.00 H new ATOM 0 HD12 LEU A 30 2.042 -0.884 0.920 1.00 0.00 H new ATOM 0 HD13 LEU A 30 1.870 -2.176 2.132 1.00 0.00 H new ATOM 0 HD21 LEU A 30 2.840 -4.475 0.341 1.00 0.00 H new ATOM 0 HD22 LEU A 30 1.409 -4.527 1.397 1.00 0.00 H new ATOM 0 HD23 LEU A 30 1.250 -4.898 -0.336 1.00 0.00 H new ATOM 484 N LEU A 31 -2.986 -3.629 -0.274 1.00 0.00 N ATOM 485 CA LEU A 31 -4.085 -4.449 0.215 1.00 0.00 C ATOM 486 C LEU A 31 -4.462 -5.511 -0.813 1.00 0.00 C ATOM 487 O LEU A 31 -4.643 -6.680 -0.475 1.00 0.00 O ATOM 488 CB LEU A 31 -5.303 -3.570 0.514 1.00 0.00 C ATOM 489 CG LEU A 31 -5.909 -3.969 1.862 1.00 0.00 C ATOM 490 CD1 LEU A 31 -7.165 -3.136 2.122 1.00 0.00 C ATOM 491 CD2 LEU A 31 -6.284 -5.454 1.839 1.00 0.00 C ATOM 0 H LEU A 31 -3.223 -2.650 -0.434 1.00 0.00 H new ATOM 0 HA LEU A 31 -3.762 -4.945 1.130 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -5.010 -2.520 0.533 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -6.046 -3.680 -0.276 1.00 0.00 H new ATOM 0 HG LEU A 31 -5.179 -3.790 2.652 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -7.597 -3.419 3.082 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -6.903 -2.078 2.140 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -7.891 -3.316 1.330 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -6.715 -5.735 2.800 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -7.012 -5.633 1.048 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -5.392 -6.052 1.653 1.00 0.00 H new ATOM 503 N THR A 32 -4.578 -5.098 -2.069 1.00 0.00 N ATOM 504 CA THR A 32 -4.935 -6.026 -3.134 1.00 0.00 C ATOM 505 C THR A 32 -3.840 -7.071 -3.326 1.00 0.00 C ATOM 506 O THR A 32 -4.125 -8.243 -3.572 1.00 0.00 O ATOM 507 CB THR A 32 -5.144 -5.263 -4.441 1.00 0.00 C ATOM 508 OG1 THR A 32 -5.008 -3.869 -4.200 1.00 0.00 O ATOM 509 CG2 THR A 32 -6.541 -5.554 -4.990 1.00 0.00 C ATOM 0 H THR A 32 -4.432 -4.135 -2.373 1.00 0.00 H new ATOM 0 HA THR A 32 -5.859 -6.531 -2.854 1.00 0.00 H new ATOM 0 HB THR A 32 -4.399 -5.582 -5.170 1.00 0.00 H new ATOM 0 HG1 THR A 32 -5.140 -3.378 -5.038 1.00 0.00 H new ATOM 0 HG21 THR A 32 -6.687 -5.008 -5.922 1.00 0.00 H new ATOM 0 HG22 THR A 32 -6.644 -6.623 -5.176 1.00 0.00 H new ATOM 0 HG23 THR A 32 -7.290 -5.238 -4.264 1.00 0.00 H new ATOM 517 N VAL A 33 -2.590 -6.639 -3.211 1.00 0.00 N ATOM 518 CA VAL A 33 -1.461 -7.547 -3.374 1.00 0.00 C ATOM 519 C VAL A 33 -1.535 -8.673 -2.348 1.00 0.00 C ATOM 520 O VAL A 33 -1.356 -9.845 -2.684 1.00 0.00 O ATOM 521 CB VAL A 33 -0.144 -6.782 -3.208 1.00 0.00 C ATOM 522 CG1 VAL A 33 1.037 -7.741 -3.388 1.00 0.00 C ATOM 523 CG2 VAL A 33 -0.064 -5.678 -4.265 1.00 0.00 C ATOM 0 H VAL A 33 -2.333 -5.673 -3.007 1.00 0.00 H new ATOM 0 HA VAL A 33 -1.502 -7.977 -4.375 1.00 0.00 H new ATOM 0 HB VAL A 33 -0.104 -6.343 -2.211 1.00 0.00 H new ATOM 0 HG11 VAL A 33 1.972 -7.193 -3.269 1.00 0.00 H new ATOM 0 HG12 VAL A 33 0.982 -8.531 -2.639 1.00 0.00 H new ATOM 0 HG13 VAL A 33 0.999 -8.182 -4.384 1.00 0.00 H new ATOM 0 HG21 VAL A 33 0.872 -5.131 -4.150 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -0.105 -6.123 -5.259 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -0.902 -4.993 -4.139 1.00 0.00 H new ATOM 533 N LEU A 34 -1.800 -8.311 -1.097 1.00 0.00 N ATOM 534 CA LEU A 34 -1.893 -9.299 -0.030 1.00 0.00 C ATOM 535 C LEU A 34 -3.066 -10.238 -0.276 1.00 0.00 C ATOM 536 O LEU A 34 -3.022 -11.411 0.096 1.00 0.00 O ATOM 537 CB LEU A 34 -2.069 -8.597 1.318 1.00 0.00 C ATOM 538 CG LEU A 34 -0.745 -8.618 2.084 1.00 0.00 C ATOM 539 CD1 LEU A 34 0.355 -7.986 1.229 1.00 0.00 C ATOM 540 CD2 LEU A 34 -0.897 -7.825 3.385 1.00 0.00 C ATOM 0 H LEU A 34 -1.953 -7.348 -0.799 1.00 0.00 H new ATOM 0 HA LEU A 34 -0.972 -9.882 -0.016 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -2.395 -7.568 1.164 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -2.845 -9.094 1.900 1.00 0.00 H new ATOM 0 HG LEU A 34 -0.477 -9.649 2.313 1.00 0.00 H new ATOM 0 HD11 LEU A 34 1.297 -8.002 1.777 1.00 0.00 H new ATOM 0 HD12 LEU A 34 0.465 -8.550 0.303 1.00 0.00 H new ATOM 0 HD13 LEU A 34 0.088 -6.955 0.997 1.00 0.00 H new ATOM 0 HD21 LEU A 34 0.046 -7.839 3.932 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -1.167 -6.795 3.154 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -1.678 -8.276 3.997 1.00 0.00 H new ATOM 552 N ALA A 35 -4.115 -9.717 -0.907 1.00 0.00 N ATOM 553 CA ALA A 35 -5.294 -10.521 -1.196 1.00 0.00 C ATOM 554 C ALA A 35 -5.000 -11.531 -2.300 1.00 0.00 C ATOM 555 O ALA A 35 -5.372 -12.700 -2.200 1.00 0.00 O ATOM 556 CB ALA A 35 -6.450 -9.616 -1.626 1.00 0.00 C ATOM 0 H ALA A 35 -4.171 -8.749 -1.225 1.00 0.00 H new ATOM 0 HA ALA A 35 -5.571 -11.061 -0.291 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -7.328 -10.225 -1.840 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -6.681 -8.915 -0.824 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -6.165 -9.062 -2.521 1.00 0.00 H new ATOM 562 N LEU A 36 -4.331 -11.072 -3.351 1.00 0.00 N ATOM 563 CA LEU A 36 -3.993 -11.944 -4.466 1.00 0.00 C ATOM 564 C LEU A 36 -3.144 -13.116 -3.990 1.00 0.00 C ATOM 565 O LEU A 36 -3.343 -14.255 -4.410 1.00 0.00 O ATOM 566 CB LEU A 36 -3.230 -11.155 -5.534 1.00 0.00 C ATOM 567 CG LEU A 36 -3.841 -11.431 -6.911 1.00 0.00 C ATOM 568 CD1 LEU A 36 -3.082 -10.636 -7.977 1.00 0.00 C ATOM 569 CD2 LEU A 36 -3.740 -12.927 -7.228 1.00 0.00 C ATOM 0 H LEU A 36 -4.014 -10.108 -3.453 1.00 0.00 H new ATOM 0 HA LEU A 36 -4.917 -12.332 -4.894 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -3.273 -10.089 -5.313 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -2.178 -11.439 -5.528 1.00 0.00 H new ATOM 0 HG LEU A 36 -4.888 -11.129 -6.907 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -3.517 -10.833 -8.957 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -3.153 -9.571 -7.756 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -2.034 -10.937 -7.978 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -4.175 -13.121 -8.208 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -2.693 -13.229 -7.230 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -4.280 -13.496 -6.472 1.00 0.00 H new ATOM 581 N LEU A 37 -2.192 -12.830 -3.107 1.00 0.00 N ATOM 582 CA LEU A 37 -1.317 -13.872 -2.584 1.00 0.00 C ATOM 583 C LEU A 37 -2.123 -14.915 -1.821 1.00 0.00 C ATOM 584 O LEU A 37 -1.923 -16.117 -1.995 1.00 0.00 O ATOM 585 CB LEU A 37 -0.266 -13.254 -1.658 1.00 0.00 C ATOM 586 CG LEU A 37 1.125 -13.378 -2.288 1.00 0.00 C ATOM 587 CD1 LEU A 37 1.208 -12.487 -3.530 1.00 0.00 C ATOM 588 CD2 LEU A 37 2.183 -12.932 -1.275 1.00 0.00 C ATOM 0 H LEU A 37 -2.008 -11.895 -2.742 1.00 0.00 H new ATOM 0 HA LEU A 37 -0.820 -14.359 -3.423 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -0.500 -12.205 -1.477 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -0.282 -13.755 -0.690 1.00 0.00 H new ATOM 0 HG LEU A 37 1.302 -14.415 -2.572 1.00 0.00 H new ATOM 0 HD11 LEU A 37 2.198 -12.577 -3.977 1.00 0.00 H new ATOM 0 HD12 LEU A 37 0.454 -12.799 -4.253 1.00 0.00 H new ATOM 0 HD13 LEU A 37 1.031 -11.450 -3.246 1.00 0.00 H new ATOM 0 HD21 LEU A 37 3.174 -13.019 -1.721 1.00 0.00 H new ATOM 0 HD22 LEU A 37 2.002 -11.895 -0.993 1.00 0.00 H new ATOM 0 HD23 LEU A 37 2.127 -13.564 -0.389 1.00 0.00 H new ATOM 600 N SER A 38 -3.031 -14.448 -0.971 1.00 0.00 N ATOM 601 CA SER A 38 -3.860 -15.352 -0.184 1.00 0.00 C ATOM 602 C SER A 38 -4.678 -16.257 -1.099 1.00 0.00 C ATOM 603 O SER A 38 -4.764 -17.465 -0.878 1.00 0.00 O ATOM 604 CB SER A 38 -4.801 -14.547 0.712 1.00 0.00 C ATOM 605 OG SER A 38 -4.035 -13.835 1.676 1.00 0.00 O ATOM 0 H SER A 38 -3.211 -13.457 -0.810 1.00 0.00 H new ATOM 0 HA SER A 38 -3.209 -15.970 0.434 1.00 0.00 H new ATOM 0 HB2 SER A 38 -5.388 -13.852 0.112 1.00 0.00 H new ATOM 0 HB3 SER A 38 -5.506 -15.213 1.210 1.00 0.00 H new ATOM 0 HG SER A 38 -3.659 -13.029 1.264 1.00 0.00 H new ATOM 611 N HIS A 39 -5.278 -15.665 -2.126 1.00 0.00 N ATOM 612 CA HIS A 39 -6.088 -16.428 -3.068 1.00 0.00 C ATOM 613 C HIS A 39 -5.252 -17.517 -3.733 1.00 0.00 C ATOM 614 O HIS A 39 -5.734 -18.623 -3.974 1.00 0.00 O ATOM 615 CB HIS A 39 -6.664 -15.497 -4.138 1.00 0.00 C ATOM 616 CG HIS A 39 -7.972 -14.932 -3.658 1.00 0.00 C ATOM 617 ND1 HIS A 39 -9.168 -15.176 -4.314 1.00 0.00 N ATOM 618 CD2 HIS A 39 -8.289 -14.133 -2.588 1.00 0.00 C ATOM 619 CE1 HIS A 39 -10.140 -14.534 -3.640 1.00 0.00 C ATOM 620 NE2 HIS A 39 -9.657 -13.882 -2.577 1.00 0.00 N ATOM 0 H HIS A 39 -5.220 -14.667 -2.326 1.00 0.00 H new ATOM 0 HA HIS A 39 -6.905 -16.897 -2.519 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -5.962 -14.690 -4.349 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -6.811 -16.043 -5.070 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -7.582 -13.756 -1.863 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -11.182 -14.544 -3.923 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -10.179 -13.322 -1.903 1.00 0.00 H new ATOM 628 N ARG A 40 -3.996 -17.196 -4.026 1.00 0.00 N ATOM 629 CA ARG A 40 -3.102 -18.155 -4.664 1.00 0.00 C ATOM 630 C ARG A 40 -2.870 -19.356 -3.755 1.00 0.00 C ATOM 631 O ARG A 40 -3.069 -20.502 -4.160 1.00 0.00 O ATOM 632 CB ARG A 40 -1.763 -17.486 -4.985 1.00 0.00 C ATOM 633 CG ARG A 40 -1.575 -17.419 -6.502 1.00 0.00 C ATOM 634 CD ARG A 40 -1.452 -18.834 -7.071 1.00 0.00 C ATOM 635 NE ARG A 40 -2.539 -19.096 -8.007 1.00 0.00 N ATOM 636 CZ ARG A 40 -2.487 -18.654 -9.259 1.00 0.00 C ATOM 637 NH1 ARG A 40 -1.454 -17.971 -9.669 1.00 0.00 N ATOM 638 NH2 ARG A 40 -3.471 -18.903 -10.079 1.00 0.00 N ATOM 0 H ARG A 40 -3.577 -16.286 -3.834 1.00 0.00 H new ATOM 0 HA ARG A 40 -3.566 -18.499 -5.588 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -1.735 -16.483 -4.560 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -0.946 -18.047 -4.531 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -2.420 -16.905 -6.960 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -0.682 -16.842 -6.742 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -0.492 -18.949 -7.575 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -1.476 -19.563 -6.261 1.00 0.00 H new ATOM 0 HE ARG A 40 -3.352 -19.627 -7.696 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -0.685 -17.776 -9.028 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -1.415 -17.632 -10.630 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -4.279 -19.436 -9.759 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -3.432 -18.564 -11.040 1.00 0.00 H new ATOM 652 N ARG A 41 -2.447 -19.088 -2.523 1.00 0.00 N ATOM 653 CA ARG A 41 -2.189 -20.156 -1.565 1.00 0.00 C ATOM 654 C ARG A 41 -3.431 -21.023 -1.386 1.00 0.00 C ATOM 655 O ARG A 41 -3.338 -22.249 -1.312 1.00 0.00 O ATOM 656 CB ARG A 41 -1.783 -19.560 -0.216 1.00 0.00 C ATOM 657 CG ARG A 41 -0.497 -18.749 -0.382 1.00 0.00 C ATOM 658 CD ARG A 41 -0.329 -17.807 0.812 1.00 0.00 C ATOM 659 NE ARG A 41 -0.375 -18.560 2.060 1.00 0.00 N ATOM 660 CZ ARG A 41 -0.634 -17.958 3.216 1.00 0.00 C ATOM 661 NH1 ARG A 41 -0.852 -16.671 3.248 1.00 0.00 N ATOM 662 NH2 ARG A 41 -0.670 -18.653 4.320 1.00 0.00 N ATOM 0 H ARG A 41 -2.277 -18.147 -2.167 1.00 0.00 H new ATOM 0 HA ARG A 41 -1.378 -20.775 -1.947 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -2.580 -18.923 0.167 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -1.632 -20.355 0.514 1.00 0.00 H new ATOM 0 HG2 ARG A 41 0.360 -19.418 -0.454 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -0.533 -18.176 -1.308 1.00 0.00 H new ATOM 0 HD2 ARG A 41 0.620 -17.276 0.734 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -1.117 -17.054 0.804 1.00 0.00 H new ATOM 0 HE ARG A 41 -0.206 -19.566 2.045 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -0.824 -16.127 2.385 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -1.051 -16.209 4.136 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -0.499 -19.658 4.296 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -0.869 -18.191 5.207 1.00 0.00 H new ATOM 676 N ALA A 42 -4.592 -20.379 -1.320 1.00 0.00 N ATOM 677 CA ALA A 42 -5.846 -21.102 -1.152 1.00 0.00 C ATOM 678 C ALA A 42 -6.103 -22.019 -2.344 1.00 0.00 C ATOM 679 O ALA A 42 -6.437 -23.191 -2.178 1.00 0.00 O ATOM 680 CB ALA A 42 -7.004 -20.113 -1.007 1.00 0.00 C ATOM 0 H ALA A 42 -4.690 -19.365 -1.380 1.00 0.00 H new ATOM 0 HA ALA A 42 -5.773 -21.711 -0.251 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -7.938 -20.662 -0.882 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -6.835 -19.480 -0.136 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -7.065 -19.491 -1.900 1.00 0.00 H new ATOM 686 N LEU A 43 -5.946 -21.476 -3.546 1.00 0.00 N ATOM 687 CA LEU A 43 -6.163 -22.255 -4.758 1.00 0.00 C ATOM 688 C LEU A 43 -5.272 -23.493 -4.770 1.00 0.00 C ATOM 689 O LEU A 43 -5.717 -24.589 -5.111 1.00 0.00 O ATOM 690 CB LEU A 43 -5.863 -21.397 -5.989 1.00 0.00 C ATOM 691 CG LEU A 43 -7.062 -21.432 -6.939 1.00 0.00 C ATOM 692 CD1 LEU A 43 -6.769 -20.563 -8.165 1.00 0.00 C ATOM 693 CD2 LEU A 43 -7.320 -22.872 -7.387 1.00 0.00 C ATOM 0 H LEU A 43 -5.671 -20.507 -3.706 1.00 0.00 H new ATOM 0 HA LEU A 43 -7.205 -22.573 -4.780 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -5.654 -20.371 -5.688 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -4.972 -21.768 -6.496 1.00 0.00 H new ATOM 0 HG LEU A 43 -7.942 -21.049 -6.423 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -7.623 -20.588 -8.841 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -6.587 -19.536 -7.848 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -5.887 -20.945 -8.680 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -8.174 -22.895 -8.064 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -6.439 -23.256 -7.901 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -7.531 -23.492 -6.516 1.00 0.00 H new ATOM 705 N LYS A 44 -4.012 -23.310 -4.391 1.00 0.00 N ATOM 706 CA LYS A 44 -3.066 -24.420 -4.362 1.00 0.00 C ATOM 707 C LYS A 44 -3.498 -25.466 -3.337 1.00 0.00 C ATOM 708 O LYS A 44 -3.460 -26.665 -3.605 1.00 0.00 O ATOM 709 CB LYS A 44 -1.668 -23.908 -4.014 1.00 0.00 C ATOM 710 CG LYS A 44 -1.015 -23.316 -5.265 1.00 0.00 C ATOM 711 CD LYS A 44 0.343 -22.715 -4.896 1.00 0.00 C ATOM 712 CE LYS A 44 1.026 -22.183 -6.158 1.00 0.00 C ATOM 713 NZ LYS A 44 1.223 -20.712 -6.033 1.00 0.00 N ATOM 0 H LYS A 44 -3.624 -22.412 -4.102 1.00 0.00 H new ATOM 0 HA LYS A 44 -3.047 -24.881 -5.349 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -1.730 -23.152 -3.231 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -1.058 -24.722 -3.623 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -0.889 -24.089 -6.023 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -1.659 -22.549 -5.696 1.00 0.00 H new ATOM 0 HD2 LYS A 44 0.212 -21.909 -4.174 1.00 0.00 H new ATOM 0 HD3 LYS A 44 0.970 -23.470 -4.421 1.00 0.00 H new ATOM 0 HE2 LYS A 44 1.986 -22.678 -6.301 1.00 0.00 H new ATOM 0 HE3 LYS A 44 0.418 -22.406 -7.035 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 1.176 -20.274 -6.975 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 0.478 -20.312 -5.427 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 2.153 -20.521 -5.609 1.00 0.00 H new ATOM 727 N GLN A 45 -3.905 -24.999 -2.161 1.00 0.00 N ATOM 728 CA GLN A 45 -4.341 -25.902 -1.103 1.00 0.00 C ATOM 729 C GLN A 45 -5.542 -26.725 -1.560 1.00 0.00 C ATOM 730 O GLN A 45 -5.669 -27.900 -1.216 1.00 0.00 O ATOM 731 CB GLN A 45 -4.714 -25.102 0.147 1.00 0.00 C ATOM 732 CG GLN A 45 -4.816 -26.044 1.346 1.00 0.00 C ATOM 733 CD GLN A 45 -5.866 -25.530 2.325 1.00 0.00 C ATOM 734 OE1 GLN A 45 -7.006 -25.993 2.313 1.00 0.00 O ATOM 735 NE2 GLN A 45 -5.546 -24.596 3.178 1.00 0.00 N ATOM 0 H GLN A 45 -3.942 -24.009 -1.918 1.00 0.00 H new ATOM 0 HA GLN A 45 -3.519 -26.579 -0.869 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -3.964 -24.334 0.337 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -5.663 -24.589 -0.007 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -5.080 -27.047 1.010 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -3.849 -26.119 1.843 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -4.600 -24.214 3.185 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -6.242 -24.248 3.838 1.00 0.00 H new ATOM 744 N LYS A 46 -6.420 -26.099 -2.336 1.00 0.00 N ATOM 745 CA LYS A 46 -7.608 -26.784 -2.835 1.00 0.00 C ATOM 746 C LYS A 46 -7.226 -27.838 -3.870 1.00 0.00 C ATOM 747 O LYS A 46 -7.789 -28.931 -3.893 1.00 0.00 O ATOM 748 CB LYS A 46 -8.567 -25.772 -3.466 1.00 0.00 C ATOM 749 CG LYS A 46 -9.246 -24.956 -2.364 1.00 0.00 C ATOM 750 CD LYS A 46 -10.004 -23.785 -2.988 1.00 0.00 C ATOM 751 CE LYS A 46 -10.748 -23.015 -1.895 1.00 0.00 C ATOM 752 NZ LYS A 46 -10.537 -21.553 -2.087 1.00 0.00 N ATOM 0 H LYS A 46 -6.334 -25.127 -2.632 1.00 0.00 H new ATOM 0 HA LYS A 46 -8.099 -27.277 -1.996 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -8.023 -25.111 -4.140 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -9.317 -26.290 -4.064 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -9.932 -25.588 -1.800 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -8.501 -24.586 -1.659 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -9.309 -23.123 -3.505 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -10.710 -24.151 -3.734 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -11.812 -23.248 -1.931 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -10.389 -23.319 -0.912 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -10.926 -21.036 -1.273 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -9.519 -21.357 -2.167 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -11.019 -21.244 -2.955 1.00 0.00 H new