USER MOD reduce.3.24.130724 H: found=0, std=0, add=224, rem=0, adj=3 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 -81:sc= 1.06 USER MOD Single : A 38 SER OG : rot 180:sc= -0.17 USER MOD Single : A 39 HIS : no HD1:sc= -0.025 X(o=-0.025,f=-0.17) USER MOD Single : A 44 LYS NZ :NH3+ -147:sc= -0.19 (180deg=-1.11!) USER MOD Single : A 45 GLN : amide:sc= 0 X(o=0,f=-0.13) USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 360 N LEU A 24 -3.862 6.815 0.161 1.00 0.00 N ATOM 361 CA LEU A 24 -5.058 6.015 -0.075 1.00 0.00 C ATOM 362 C LEU A 24 -4.852 5.087 -1.267 1.00 0.00 C ATOM 363 O LEU A 24 -5.177 3.899 -1.207 1.00 0.00 O ATOM 364 CB LEU A 24 -6.255 6.930 -0.341 1.00 0.00 C ATOM 365 CG LEU A 24 -7.539 6.241 0.124 1.00 0.00 C ATOM 366 CD1 LEU A 24 -7.779 6.549 1.602 1.00 0.00 C ATOM 367 CD2 LEU A 24 -8.720 6.759 -0.701 1.00 0.00 C ATOM 0 HA LEU A 24 -5.251 5.413 0.813 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -6.127 7.876 0.185 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -6.319 7.162 -1.404 1.00 0.00 H new ATOM 0 HG LEU A 24 -7.442 5.164 -0.011 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -8.694 6.058 1.932 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -6.938 6.183 2.191 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -7.876 7.626 1.738 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -9.636 6.269 -0.372 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -8.815 7.836 -0.564 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -8.551 6.541 -1.755 1.00 0.00 H new ATOM 379 N VAL A 25 -4.308 5.633 -2.349 1.00 0.00 N ATOM 380 CA VAL A 25 -4.060 4.841 -3.548 1.00 0.00 C ATOM 381 C VAL A 25 -3.111 3.687 -3.243 1.00 0.00 C ATOM 382 O VAL A 25 -3.310 2.564 -3.708 1.00 0.00 O ATOM 383 CB VAL A 25 -3.456 5.725 -4.642 1.00 0.00 C ATOM 384 CG1 VAL A 25 -2.828 4.845 -5.726 1.00 0.00 C ATOM 385 CG2 VAL A 25 -4.555 6.591 -5.263 1.00 0.00 C ATOM 0 H VAL A 25 -4.032 6.612 -2.421 1.00 0.00 H new ATOM 0 HA VAL A 25 -5.010 4.433 -3.893 1.00 0.00 H new ATOM 0 HB VAL A 25 -2.689 6.365 -4.206 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -2.399 5.477 -6.504 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -2.044 4.229 -5.285 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -3.593 4.203 -6.162 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -4.125 7.221 -6.042 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -5.322 5.950 -5.697 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -5.001 7.220 -4.493 1.00 0.00 H new ATOM 395 N VAL A 26 -2.073 3.972 -2.462 1.00 0.00 N ATOM 396 CA VAL A 26 -1.096 2.950 -2.106 1.00 0.00 C ATOM 397 C VAL A 26 -1.762 1.817 -1.333 1.00 0.00 C ATOM 398 O VAL A 26 -1.473 0.641 -1.558 1.00 0.00 O ATOM 399 CB VAL A 26 0.016 3.567 -1.255 1.00 0.00 C ATOM 400 CG1 VAL A 26 0.854 2.453 -0.625 1.00 0.00 C ATOM 401 CG2 VAL A 26 0.912 4.436 -2.142 1.00 0.00 C ATOM 0 H VAL A 26 -1.888 4.894 -2.067 1.00 0.00 H new ATOM 0 HA VAL A 26 -0.670 2.545 -3.024 1.00 0.00 H new ATOM 0 HB VAL A 26 -0.425 4.180 -0.469 1.00 0.00 H new ATOM 0 HG11 VAL A 26 1.646 2.892 -0.019 1.00 0.00 H new ATOM 0 HG12 VAL A 26 0.218 1.831 0.005 1.00 0.00 H new ATOM 0 HG13 VAL A 26 1.296 1.841 -1.411 1.00 0.00 H new ATOM 0 HG21 VAL A 26 1.705 4.877 -1.538 1.00 0.00 H new ATOM 0 HG22 VAL A 26 1.353 3.821 -2.927 1.00 0.00 H new ATOM 0 HG23 VAL A 26 0.317 5.230 -2.594 1.00 0.00 H new ATOM 411 N ILE A 27 -2.655 2.175 -0.418 1.00 0.00 N ATOM 412 CA ILE A 27 -3.355 1.179 0.384 1.00 0.00 C ATOM 413 C ILE A 27 -4.265 0.329 -0.496 1.00 0.00 C ATOM 414 O ILE A 27 -4.347 -0.889 -0.329 1.00 0.00 O ATOM 415 CB ILE A 27 -4.185 1.868 1.465 1.00 0.00 C ATOM 416 CG1 ILE A 27 -3.271 2.276 2.624 1.00 0.00 C ATOM 417 CG2 ILE A 27 -5.257 0.907 1.979 1.00 0.00 C ATOM 418 CD1 ILE A 27 -3.952 3.370 3.450 1.00 0.00 C ATOM 0 H ILE A 27 -2.910 3.141 -0.214 1.00 0.00 H new ATOM 0 HA ILE A 27 -2.615 0.532 0.854 1.00 0.00 H new ATOM 0 HB ILE A 27 -4.663 2.753 1.046 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -3.055 1.412 3.253 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -2.317 2.637 2.239 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -5.848 1.400 2.750 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -5.908 0.613 1.155 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -4.780 0.021 2.398 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -3.302 3.661 4.275 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -4.145 4.236 2.817 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -4.895 2.993 3.846 1.00 0.00 H new ATOM 430 N LEU A 28 -4.951 0.978 -1.432 1.00 0.00 N ATOM 431 CA LEU A 28 -5.853 0.270 -2.330 1.00 0.00 C ATOM 432 C LEU A 28 -5.095 -0.780 -3.138 1.00 0.00 C ATOM 433 O LEU A 28 -5.608 -1.874 -3.403 1.00 0.00 O ATOM 434 CB LEU A 28 -6.528 1.264 -3.284 1.00 0.00 C ATOM 435 CG LEU A 28 -8.021 1.351 -2.960 1.00 0.00 C ATOM 436 CD1 LEU A 28 -8.667 2.434 -3.823 1.00 0.00 C ATOM 437 CD2 LEU A 28 -8.688 0.003 -3.251 1.00 0.00 C ATOM 0 H LEU A 28 -4.900 1.985 -1.587 1.00 0.00 H new ATOM 0 HA LEU A 28 -6.612 -0.231 -1.730 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -6.067 2.247 -3.188 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -6.387 0.945 -4.317 1.00 0.00 H new ATOM 0 HG LEU A 28 -8.149 1.600 -1.906 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -9.731 2.496 -3.593 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -8.194 3.394 -3.617 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -8.538 2.185 -4.876 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -9.751 0.066 -3.020 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -8.560 -0.247 -4.304 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -8.228 -0.771 -2.636 1.00 0.00 H new ATOM 449 N VAL A 29 -3.867 -0.445 -3.521 1.00 0.00 N ATOM 450 CA VAL A 29 -3.042 -1.365 -4.295 1.00 0.00 C ATOM 451 C VAL A 29 -2.539 -2.505 -3.416 1.00 0.00 C ATOM 452 O VAL A 29 -2.433 -3.646 -3.867 1.00 0.00 O ATOM 453 CB VAL A 29 -1.852 -0.618 -4.899 1.00 0.00 C ATOM 454 CG1 VAL A 29 -0.861 -1.626 -5.485 1.00 0.00 C ATOM 455 CG2 VAL A 29 -2.344 0.315 -6.006 1.00 0.00 C ATOM 0 H VAL A 29 -3.424 0.449 -3.310 1.00 0.00 H new ATOM 0 HA VAL A 29 -3.652 -1.783 -5.096 1.00 0.00 H new ATOM 0 HB VAL A 29 -1.359 -0.033 -4.123 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -0.013 -1.094 -5.916 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -0.510 -2.291 -4.696 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -1.354 -2.212 -6.261 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -1.496 0.848 -6.437 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -2.837 -0.270 -6.782 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -3.050 1.033 -5.589 1.00 0.00 H new ATOM 465 N LEU A 30 -2.231 -2.187 -2.164 1.00 0.00 N ATOM 466 CA LEU A 30 -1.740 -3.193 -1.230 1.00 0.00 C ATOM 467 C LEU A 30 -2.830 -4.212 -0.915 1.00 0.00 C ATOM 468 O LEU A 30 -2.572 -5.415 -0.867 1.00 0.00 O ATOM 469 CB LEU A 30 -1.276 -2.523 0.066 1.00 0.00 C ATOM 470 CG LEU A 30 0.252 -2.532 0.128 1.00 0.00 C ATOM 471 CD1 LEU A 30 0.817 -1.786 -1.081 1.00 0.00 C ATOM 472 CD2 LEU A 30 0.712 -1.839 1.413 1.00 0.00 C ATOM 0 H LEU A 30 -2.312 -1.248 -1.774 1.00 0.00 H new ATOM 0 HA LEU A 30 -0.899 -3.709 -1.693 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -1.646 -1.499 0.111 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -1.688 -3.049 0.927 1.00 0.00 H new ATOM 0 HG LEU A 30 0.610 -3.562 0.119 1.00 0.00 H new ATOM 0 HD11 LEU A 30 1.906 -1.793 -1.036 1.00 0.00 H new ATOM 0 HD12 LEU A 30 0.488 -2.276 -1.997 1.00 0.00 H new ATOM 0 HD13 LEU A 30 0.460 -0.756 -1.073 1.00 0.00 H new ATOM 0 HD21 LEU A 30 1.801 -1.844 1.459 1.00 0.00 H new ATOM 0 HD22 LEU A 30 0.353 -0.810 1.420 1.00 0.00 H new ATOM 0 HD23 LEU A 30 0.310 -2.369 2.276 1.00 0.00 H new ATOM 484 N LEU A 31 -4.046 -3.723 -0.700 1.00 0.00 N ATOM 485 CA LEU A 31 -5.167 -4.602 -0.390 1.00 0.00 C ATOM 486 C LEU A 31 -5.415 -5.578 -1.534 1.00 0.00 C ATOM 487 O LEU A 31 -5.628 -6.771 -1.311 1.00 0.00 O ATOM 488 CB LEU A 31 -6.428 -3.771 -0.140 1.00 0.00 C ATOM 489 CG LEU A 31 -6.998 -4.107 1.239 1.00 0.00 C ATOM 490 CD1 LEU A 31 -8.254 -3.271 1.489 1.00 0.00 C ATOM 491 CD2 LEU A 31 -7.357 -5.594 1.295 1.00 0.00 C ATOM 0 H LEU A 31 -4.280 -2.731 -0.734 1.00 0.00 H new ATOM 0 HA LEU A 31 -4.923 -5.169 0.508 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -6.193 -2.708 -0.199 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -7.170 -3.976 -0.911 1.00 0.00 H new ATOM 0 HG LEU A 31 -6.254 -3.884 2.003 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -8.661 -3.510 2.472 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -8.000 -2.212 1.449 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -8.998 -3.494 0.724 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -7.763 -5.833 2.278 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -8.101 -5.818 0.530 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -6.463 -6.191 1.117 1.00 0.00 H new ATOM 503 N THR A 32 -5.387 -5.065 -2.760 1.00 0.00 N ATOM 504 CA THR A 32 -5.608 -5.908 -3.930 1.00 0.00 C ATOM 505 C THR A 32 -4.529 -6.984 -4.029 1.00 0.00 C ATOM 506 O THR A 32 -4.829 -8.165 -4.205 1.00 0.00 O ATOM 507 CB THR A 32 -5.595 -5.054 -5.195 1.00 0.00 C ATOM 508 OG1 THR A 32 -5.019 -3.786 -4.904 1.00 0.00 O ATOM 509 CG2 THR A 32 -7.025 -4.861 -5.701 1.00 0.00 C ATOM 0 H THR A 32 -5.216 -4.081 -2.968 1.00 0.00 H new ATOM 0 HA THR A 32 -6.579 -6.393 -3.827 1.00 0.00 H new ATOM 0 HB THR A 32 -5.006 -5.555 -5.963 1.00 0.00 H new ATOM 0 HG1 THR A 32 -5.695 -3.205 -4.496 1.00 0.00 H new ATOM 0 HG21 THR A 32 -7.012 -4.251 -6.604 1.00 0.00 H new ATOM 0 HG22 THR A 32 -7.466 -5.832 -5.925 1.00 0.00 H new ATOM 0 HG23 THR A 32 -7.618 -4.362 -4.934 1.00 0.00 H new ATOM 517 N VAL A 33 -3.272 -6.566 -3.915 1.00 0.00 N ATOM 518 CA VAL A 33 -2.156 -7.502 -3.993 1.00 0.00 C ATOM 519 C VAL A 33 -2.315 -8.609 -2.954 1.00 0.00 C ATOM 520 O VAL A 33 -2.082 -9.781 -3.241 1.00 0.00 O ATOM 521 CB VAL A 33 -0.837 -6.763 -3.756 1.00 0.00 C ATOM 522 CG1 VAL A 33 0.316 -7.768 -3.747 1.00 0.00 C ATOM 523 CG2 VAL A 33 -0.617 -5.746 -4.877 1.00 0.00 C ATOM 0 H VAL A 33 -3.002 -5.593 -3.769 1.00 0.00 H new ATOM 0 HA VAL A 33 -2.148 -7.949 -4.987 1.00 0.00 H new ATOM 0 HB VAL A 33 -0.876 -6.246 -2.797 1.00 0.00 H new ATOM 0 HG11 VAL A 33 1.256 -7.242 -3.578 1.00 0.00 H new ATOM 0 HG12 VAL A 33 0.159 -8.495 -2.950 1.00 0.00 H new ATOM 0 HG13 VAL A 33 0.356 -8.284 -4.706 1.00 0.00 H new ATOM 0 HG21 VAL A 33 0.322 -5.218 -4.710 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -0.577 -6.264 -5.835 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -1.439 -5.030 -4.885 1.00 0.00 H new ATOM 533 N LEU A 34 -2.716 -8.227 -1.746 1.00 0.00 N ATOM 534 CA LEU A 34 -2.903 -9.195 -0.674 1.00 0.00 C ATOM 535 C LEU A 34 -4.052 -10.144 -1.004 1.00 0.00 C ATOM 536 O LEU A 34 -4.005 -11.328 -0.671 1.00 0.00 O ATOM 537 CB LEU A 34 -3.200 -8.470 0.640 1.00 0.00 C ATOM 538 CG LEU A 34 -2.239 -8.960 1.725 1.00 0.00 C ATOM 539 CD1 LEU A 34 -0.827 -8.453 1.424 1.00 0.00 C ATOM 540 CD2 LEU A 34 -2.692 -8.426 3.086 1.00 0.00 C ATOM 0 H LEU A 34 -2.916 -7.261 -1.487 1.00 0.00 H new ATOM 0 HA LEU A 34 -1.986 -9.774 -0.569 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -3.094 -7.394 0.505 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -4.231 -8.653 0.943 1.00 0.00 H new ATOM 0 HG LEU A 34 -2.238 -10.050 1.743 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -0.143 -8.802 2.197 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -0.503 -8.832 0.455 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -0.828 -7.363 1.406 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -2.008 -8.775 3.860 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -2.693 -7.336 3.067 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -3.698 -8.786 3.302 1.00 0.00 H new ATOM 552 N ALA A 35 -5.080 -9.614 -1.659 1.00 0.00 N ATOM 553 CA ALA A 35 -6.236 -10.425 -2.027 1.00 0.00 C ATOM 554 C ALA A 35 -5.837 -11.502 -3.031 1.00 0.00 C ATOM 555 O ALA A 35 -6.200 -12.670 -2.879 1.00 0.00 O ATOM 556 CB ALA A 35 -7.324 -9.536 -2.633 1.00 0.00 C ATOM 0 H ALA A 35 -5.137 -8.636 -1.944 1.00 0.00 H new ATOM 0 HA ALA A 35 -6.620 -10.908 -1.128 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -8.184 -10.148 -2.905 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -7.629 -8.786 -1.903 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -6.935 -9.040 -3.522 1.00 0.00 H new ATOM 562 N LEU A 36 -5.088 -11.103 -4.052 1.00 0.00 N ATOM 563 CA LEU A 36 -4.643 -12.044 -5.075 1.00 0.00 C ATOM 564 C LEU A 36 -3.748 -13.115 -4.464 1.00 0.00 C ATOM 565 O LEU A 36 -3.800 -14.279 -4.862 1.00 0.00 O ATOM 566 CB LEU A 36 -3.878 -11.300 -6.172 1.00 0.00 C ATOM 567 CG LEU A 36 -4.633 -11.421 -7.497 1.00 0.00 C ATOM 568 CD1 LEU A 36 -6.016 -10.784 -7.359 1.00 0.00 C ATOM 569 CD2 LEU A 36 -3.849 -10.702 -8.597 1.00 0.00 C ATOM 0 H LEU A 36 -4.777 -10.142 -4.194 1.00 0.00 H new ATOM 0 HA LEU A 36 -5.521 -12.524 -5.507 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -3.764 -10.250 -5.902 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -2.875 -11.714 -6.274 1.00 0.00 H new ATOM 0 HG LEU A 36 -4.743 -12.474 -7.756 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -6.553 -10.871 -8.304 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -6.575 -11.295 -6.576 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -5.907 -9.731 -7.099 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -4.386 -10.788 -9.542 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -3.739 -9.649 -8.336 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -2.863 -11.156 -8.698 1.00 0.00 H new ATOM 581 N LEU A 37 -2.933 -12.715 -3.496 1.00 0.00 N ATOM 582 CA LEU A 37 -2.031 -13.651 -2.836 1.00 0.00 C ATOM 583 C LEU A 37 -2.820 -14.701 -2.060 1.00 0.00 C ATOM 584 O LEU A 37 -2.495 -15.887 -2.099 1.00 0.00 O ATOM 585 CB LEU A 37 -1.105 -12.897 -1.879 1.00 0.00 C ATOM 586 CG LEU A 37 0.353 -13.156 -2.266 1.00 0.00 C ATOM 587 CD1 LEU A 37 1.276 -12.334 -1.364 1.00 0.00 C ATOM 588 CD2 LEU A 37 0.668 -14.644 -2.095 1.00 0.00 C ATOM 0 H LEU A 37 -2.878 -11.756 -3.152 1.00 0.00 H new ATOM 0 HA LEU A 37 -1.436 -14.152 -3.600 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -1.318 -11.829 -1.917 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -1.283 -13.221 -0.854 1.00 0.00 H new ATOM 0 HG LEU A 37 0.509 -12.867 -3.305 1.00 0.00 H new ATOM 0 HD11 LEU A 37 2.314 -12.519 -1.640 1.00 0.00 H new ATOM 0 HD12 LEU A 37 1.052 -11.274 -1.484 1.00 0.00 H new ATOM 0 HD13 LEU A 37 1.120 -12.623 -0.324 1.00 0.00 H new ATOM 0 HD21 LEU A 37 1.706 -14.830 -2.370 1.00 0.00 H new ATOM 0 HD22 LEU A 37 0.511 -14.932 -1.056 1.00 0.00 H new ATOM 0 HD23 LEU A 37 0.012 -15.231 -2.737 1.00 0.00 H new ATOM 600 N SER A 38 -3.855 -14.256 -1.354 1.00 0.00 N ATOM 601 CA SER A 38 -4.681 -15.167 -0.573 1.00 0.00 C ATOM 602 C SER A 38 -5.354 -16.194 -1.477 1.00 0.00 C ATOM 603 O SER A 38 -5.363 -17.389 -1.176 1.00 0.00 O ATOM 604 CB SER A 38 -5.747 -14.380 0.190 1.00 0.00 C ATOM 605 OG SER A 38 -7.014 -14.599 -0.415 1.00 0.00 O ATOM 0 H SER A 38 -4.139 -13.278 -1.307 1.00 0.00 H new ATOM 0 HA SER A 38 -4.039 -15.691 0.135 1.00 0.00 H new ATOM 0 HB2 SER A 38 -5.770 -14.694 1.234 1.00 0.00 H new ATOM 0 HB3 SER A 38 -5.506 -13.317 0.182 1.00 0.00 H new ATOM 0 HG SER A 38 -7.700 -14.097 0.072 1.00 0.00 H new ATOM 611 N HIS A 39 -5.914 -15.722 -2.585 1.00 0.00 N ATOM 612 CA HIS A 39 -6.586 -16.611 -3.526 1.00 0.00 C ATOM 613 C HIS A 39 -5.611 -17.652 -4.068 1.00 0.00 C ATOM 614 O HIS A 39 -5.907 -18.848 -4.076 1.00 0.00 O ATOM 615 CB HIS A 39 -7.166 -15.800 -4.687 1.00 0.00 C ATOM 616 CG HIS A 39 -8.435 -15.127 -4.243 1.00 0.00 C ATOM 617 ND1 HIS A 39 -9.556 -15.845 -3.855 1.00 0.00 N ATOM 618 CD2 HIS A 39 -8.777 -13.803 -4.119 1.00 0.00 C ATOM 619 CE1 HIS A 39 -10.510 -14.957 -3.521 1.00 0.00 C ATOM 620 NE2 HIS A 39 -10.088 -13.698 -3.662 1.00 0.00 N ATOM 0 H HIS A 39 -5.917 -14.738 -2.853 1.00 0.00 H new ATOM 0 HA HIS A 39 -7.393 -17.123 -3.001 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -6.444 -15.055 -5.021 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -7.366 -16.453 -5.537 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -8.128 -12.969 -4.342 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -11.498 -15.230 -3.180 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -10.613 -12.844 -3.475 1.00 0.00 H new ATOM 628 N ARG A 40 -4.450 -17.191 -4.518 1.00 0.00 N ATOM 629 CA ARG A 40 -3.439 -18.092 -5.059 1.00 0.00 C ATOM 630 C ARG A 40 -3.034 -19.129 -4.016 1.00 0.00 C ATOM 631 O ARG A 40 -2.888 -20.313 -4.328 1.00 0.00 O ATOM 632 CB ARG A 40 -2.206 -17.294 -5.492 1.00 0.00 C ATOM 633 CG ARG A 40 -2.354 -16.877 -6.956 1.00 0.00 C ATOM 634 CD ARG A 40 -1.424 -15.700 -7.249 1.00 0.00 C ATOM 635 NE ARG A 40 -1.023 -15.710 -8.651 1.00 0.00 N ATOM 636 CZ ARG A 40 -0.105 -16.562 -9.096 1.00 0.00 C ATOM 637 NH1 ARG A 40 0.454 -17.408 -8.275 1.00 0.00 N ATOM 638 NH2 ARG A 40 0.238 -16.552 -10.355 1.00 0.00 N ATOM 0 H ARG A 40 -4.186 -16.206 -4.519 1.00 0.00 H new ATOM 0 HA ARG A 40 -3.861 -18.606 -5.923 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -2.091 -16.412 -4.862 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -1.307 -17.897 -5.364 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -2.114 -17.715 -7.610 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -3.387 -16.598 -7.163 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -1.928 -14.762 -7.014 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -0.542 -15.757 -6.611 1.00 0.00 H new ATOM 0 HE ARG A 40 -1.454 -15.052 -9.301 1.00 0.00 H new ATOM 0 HH11 ARG A 40 0.187 -17.416 -7.291 1.00 0.00 H new ATOM 0 HH12 ARG A 40 1.158 -18.061 -8.617 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -0.198 -15.890 -10.997 1.00 0.00 H new ATOM 0 HH22 ARG A 40 0.942 -17.206 -10.697 1.00 0.00 H new ATOM 652 N ARG A 41 -2.855 -18.679 -2.780 1.00 0.00 N ATOM 653 CA ARG A 41 -2.467 -19.579 -1.699 1.00 0.00 C ATOM 654 C ARG A 41 -3.529 -20.655 -1.488 1.00 0.00 C ATOM 655 O ARG A 41 -3.208 -21.820 -1.265 1.00 0.00 O ATOM 656 CB ARG A 41 -2.274 -18.788 -0.405 1.00 0.00 C ATOM 657 CG ARG A 41 -0.854 -18.218 -0.360 1.00 0.00 C ATOM 658 CD ARG A 41 -0.785 -17.102 0.681 1.00 0.00 C ATOM 659 NE ARG A 41 0.586 -16.619 0.815 1.00 0.00 N ATOM 660 CZ ARG A 41 1.019 -16.086 1.953 1.00 0.00 C ATOM 661 NH1 ARG A 41 0.214 -15.986 2.975 1.00 0.00 N ATOM 662 NH2 ARG A 41 2.250 -15.663 2.047 1.00 0.00 N ATOM 0 H ARG A 41 -2.971 -17.705 -2.502 1.00 0.00 H new ATOM 0 HA ARG A 41 -1.529 -20.061 -1.973 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -3.003 -17.980 -0.348 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -2.446 -19.433 0.457 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -0.142 -19.006 -0.112 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -0.574 -17.833 -1.341 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -1.440 -16.281 0.388 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -1.144 -17.469 1.642 1.00 0.00 H new ATOM 0 HE ARG A 41 1.223 -16.692 0.022 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -0.748 -16.317 2.901 1.00 0.00 H new ATOM 0 HH12 ARG A 41 0.547 -15.577 3.848 1.00 0.00 H new ATOM 0 HH21 ARG A 41 2.879 -15.742 1.248 1.00 0.00 H new ATOM 0 HH22 ARG A 41 2.583 -15.254 2.920 1.00 0.00 H new ATOM 676 N ALA A 42 -4.793 -20.253 -1.561 1.00 0.00 N ATOM 677 CA ALA A 42 -5.894 -21.190 -1.377 1.00 0.00 C ATOM 678 C ALA A 42 -5.863 -22.271 -2.453 1.00 0.00 C ATOM 679 O ALA A 42 -5.987 -23.459 -2.156 1.00 0.00 O ATOM 680 CB ALA A 42 -7.229 -20.447 -1.434 1.00 0.00 C ATOM 0 H ALA A 42 -5.079 -19.291 -1.745 1.00 0.00 H new ATOM 0 HA ALA A 42 -5.785 -21.662 -0.401 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -8.046 -21.155 -1.296 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -7.262 -19.696 -0.644 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -7.333 -19.959 -2.403 1.00 0.00 H new ATOM 686 N LEU A 43 -5.698 -21.850 -3.702 1.00 0.00 N ATOM 687 CA LEU A 43 -5.652 -22.791 -4.815 1.00 0.00 C ATOM 688 C LEU A 43 -4.562 -23.834 -4.591 1.00 0.00 C ATOM 689 O LEU A 43 -4.746 -25.013 -4.897 1.00 0.00 O ATOM 690 CB LEU A 43 -5.383 -22.042 -6.123 1.00 0.00 C ATOM 691 CG LEU A 43 -5.932 -22.853 -7.297 1.00 0.00 C ATOM 692 CD1 LEU A 43 -7.384 -22.456 -7.560 1.00 0.00 C ATOM 693 CD2 LEU A 43 -5.092 -22.569 -8.546 1.00 0.00 C ATOM 0 H LEU A 43 -5.595 -20.871 -3.968 1.00 0.00 H new ATOM 0 HA LEU A 43 -6.616 -23.297 -4.878 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -5.853 -21.059 -6.095 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -4.312 -21.880 -6.248 1.00 0.00 H new ATOM 0 HG LEU A 43 -5.885 -23.915 -7.058 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -7.774 -23.035 -8.397 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -7.982 -22.655 -6.671 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -7.433 -21.394 -7.800 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -5.481 -23.146 -9.385 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -5.140 -21.506 -8.783 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -4.056 -22.853 -8.360 1.00 0.00 H new ATOM 705 N LYS A 44 -3.428 -23.391 -4.057 1.00 0.00 N ATOM 706 CA LYS A 44 -2.315 -24.295 -3.796 1.00 0.00 C ATOM 707 C LYS A 44 -2.643 -25.232 -2.638 1.00 0.00 C ATOM 708 O LYS A 44 -2.383 -26.434 -2.706 1.00 0.00 O ATOM 709 CB LYS A 44 -1.055 -23.491 -3.466 1.00 0.00 C ATOM 710 CG LYS A 44 0.181 -24.379 -3.630 1.00 0.00 C ATOM 711 CD LYS A 44 1.444 -23.533 -3.465 1.00 0.00 C ATOM 712 CE LYS A 44 2.591 -24.420 -2.979 1.00 0.00 C ATOM 713 NZ LYS A 44 2.271 -24.944 -1.620 1.00 0.00 N ATOM 0 H LYS A 44 -3.257 -22.419 -3.799 1.00 0.00 H new ATOM 0 HA LYS A 44 -2.140 -24.892 -4.691 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -0.982 -22.625 -4.123 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -1.110 -23.113 -2.445 1.00 0.00 H new ATOM 0 HG2 LYS A 44 0.168 -25.179 -2.890 1.00 0.00 H new ATOM 0 HG3 LYS A 44 0.174 -24.853 -4.612 1.00 0.00 H new ATOM 0 HD2 LYS A 44 1.708 -23.066 -4.414 1.00 0.00 H new ATOM 0 HD3 LYS A 44 1.265 -22.728 -2.752 1.00 0.00 H new ATOM 0 HE2 LYS A 44 2.745 -25.247 -3.673 1.00 0.00 H new ATOM 0 HE3 LYS A 44 3.520 -23.850 -2.952 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 3.149 -25.044 -1.071 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 1.632 -24.282 -1.134 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 1.809 -25.872 -1.706 1.00 0.00 H new ATOM 727 N GLN A 45 -3.216 -24.675 -1.577 1.00 0.00 N ATOM 728 CA GLN A 45 -3.577 -25.471 -0.410 1.00 0.00 C ATOM 729 C GLN A 45 -4.556 -26.575 -0.798 1.00 0.00 C ATOM 730 O GLN A 45 -4.475 -27.694 -0.291 1.00 0.00 O ATOM 731 CB GLN A 45 -4.210 -24.575 0.656 1.00 0.00 C ATOM 732 CG GLN A 45 -4.631 -25.429 1.855 1.00 0.00 C ATOM 733 CD GLN A 45 -4.249 -24.729 3.154 1.00 0.00 C ATOM 734 OE1 GLN A 45 -3.083 -24.393 3.361 1.00 0.00 O ATOM 735 NE2 GLN A 45 -5.169 -24.485 4.048 1.00 0.00 N ATOM 0 H GLN A 45 -3.439 -23.683 -1.501 1.00 0.00 H new ATOM 0 HA GLN A 45 -2.672 -25.928 -0.009 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -3.500 -23.810 0.972 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -5.075 -24.056 0.243 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -5.707 -25.602 1.829 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -4.149 -26.405 1.803 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -6.135 -24.764 3.875 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -4.922 -24.015 4.919 1.00 0.00 H new ATOM 744 N LYS A 46 -5.478 -26.253 -1.697 1.00 0.00 N ATOM 745 CA LYS A 46 -6.467 -27.225 -2.145 1.00 0.00 C ATOM 746 C LYS A 46 -5.790 -28.382 -2.874 1.00 0.00 C ATOM 747 O LYS A 46 -6.016 -29.548 -2.552 1.00 0.00 O ATOM 748 CB LYS A 46 -7.476 -26.553 -3.079 1.00 0.00 C ATOM 749 CG LYS A 46 -8.644 -26.004 -2.259 1.00 0.00 C ATOM 750 CD LYS A 46 -9.636 -25.302 -3.190 1.00 0.00 C ATOM 751 CE LYS A 46 -10.961 -26.067 -3.200 1.00 0.00 C ATOM 752 NZ LYS A 46 -11.841 -25.523 -4.271 1.00 0.00 N ATOM 0 H LYS A 46 -5.561 -25.332 -2.128 1.00 0.00 H new ATOM 0 HA LYS A 46 -6.986 -27.615 -1.270 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -6.995 -25.746 -3.631 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -7.840 -27.270 -3.815 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -9.141 -26.815 -1.726 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -8.278 -25.305 -1.507 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -9.799 -24.277 -2.858 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -9.228 -25.249 -4.199 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -10.779 -27.128 -3.368 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -11.452 -25.978 -2.231 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -12.742 -26.043 -4.278 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -12.024 -24.515 -4.091 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -11.372 -25.630 -5.193 1.00 0.00 H new