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 69:sc= 0.294 USER MOD Single : A 38 SER OG : rot 86:sc= 0.11 USER MOD Single : A 39 HIS : no HD1:sc= -0.0184 X(o=-0.018,f=-0.38) USER MOD Single : A 44 LYS NZ :NH3+ -153:sc= -0.0363 (180deg=-0.406) USER MOD Single : A 45 GLN : amide:sc= -0.355 X(o=-0.35,f=-0.16) USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 360 N LEU A 24 -4.042 6.770 0.388 1.00 0.00 N ATOM 361 CA LEU A 24 -5.178 5.865 0.276 1.00 0.00 C ATOM 362 C LEU A 24 -5.017 4.957 -0.937 1.00 0.00 C ATOM 363 O LEU A 24 -5.318 3.764 -0.876 1.00 0.00 O ATOM 364 CB LEU A 24 -6.475 6.666 0.152 1.00 0.00 C ATOM 365 CG LEU A 24 -7.511 6.124 1.142 1.00 0.00 C ATOM 366 CD1 LEU A 24 -8.812 6.916 1.003 1.00 0.00 C ATOM 367 CD2 LEU A 24 -7.782 4.646 0.846 1.00 0.00 C ATOM 0 HA LEU A 24 -5.220 5.249 1.174 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -6.283 7.720 0.351 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -6.860 6.599 -0.866 1.00 0.00 H new ATOM 0 HG LEU A 24 -7.128 6.226 2.157 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -9.549 6.531 1.707 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -8.622 7.968 1.216 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -9.193 6.814 -0.013 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -8.519 4.263 1.552 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -8.164 4.542 -0.170 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -6.856 4.079 0.945 1.00 0.00 H new ATOM 379 N VAL A 25 -4.544 5.529 -2.039 1.00 0.00 N ATOM 380 CA VAL A 25 -4.348 4.762 -3.264 1.00 0.00 C ATOM 381 C VAL A 25 -3.256 3.713 -3.071 1.00 0.00 C ATOM 382 O VAL A 25 -3.431 2.548 -3.429 1.00 0.00 O ATOM 383 CB VAL A 25 -3.966 5.699 -4.414 1.00 0.00 C ATOM 384 CG1 VAL A 25 -3.483 4.879 -5.615 1.00 0.00 C ATOM 385 CG2 VAL A 25 -5.186 6.521 -4.828 1.00 0.00 C ATOM 0 H VAL A 25 -4.291 6.515 -2.110 1.00 0.00 H new ATOM 0 HA VAL A 25 -5.282 4.255 -3.507 1.00 0.00 H new ATOM 0 HB VAL A 25 -3.167 6.363 -4.083 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -3.213 5.551 -6.429 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -2.612 4.290 -5.327 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -4.280 4.212 -5.944 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -4.915 7.188 -5.646 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -5.982 5.852 -5.154 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -5.533 7.110 -3.979 1.00 0.00 H new ATOM 395 N VAL A 26 -2.131 4.135 -2.505 1.00 0.00 N ATOM 396 CA VAL A 26 -1.017 3.222 -2.272 1.00 0.00 C ATOM 397 C VAL A 26 -1.468 2.037 -1.423 1.00 0.00 C ATOM 398 O VAL A 26 -1.139 0.888 -1.717 1.00 0.00 O ATOM 399 CB VAL A 26 0.122 3.956 -1.561 1.00 0.00 C ATOM 400 CG1 VAL A 26 1.223 2.960 -1.195 1.00 0.00 C ATOM 401 CG2 VAL A 26 0.694 5.028 -2.491 1.00 0.00 C ATOM 0 H VAL A 26 -1.966 5.095 -2.201 1.00 0.00 H new ATOM 0 HA VAL A 26 -0.665 2.854 -3.236 1.00 0.00 H new ATOM 0 HB VAL A 26 -0.259 4.425 -0.654 1.00 0.00 H new ATOM 0 HG11 VAL A 26 2.034 3.484 -0.689 1.00 0.00 H new ATOM 0 HG12 VAL A 26 0.816 2.195 -0.534 1.00 0.00 H new ATOM 0 HG13 VAL A 26 1.605 2.490 -2.102 1.00 0.00 H new ATOM 0 HG21 VAL A 26 1.506 5.552 -1.986 1.00 0.00 H new ATOM 0 HG22 VAL A 26 1.074 4.558 -3.398 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -0.090 5.739 -2.752 1.00 0.00 H new ATOM 411 N ILE A 27 -2.221 2.327 -0.368 1.00 0.00 N ATOM 412 CA ILE A 27 -2.711 1.278 0.518 1.00 0.00 C ATOM 413 C ILE A 27 -3.597 0.301 -0.248 1.00 0.00 C ATOM 414 O ILE A 27 -3.429 -0.914 -0.144 1.00 0.00 O ATOM 415 CB ILE A 27 -3.508 1.896 1.668 1.00 0.00 C ATOM 416 CG1 ILE A 27 -2.557 2.648 2.601 1.00 0.00 C ATOM 417 CG2 ILE A 27 -4.219 0.789 2.449 1.00 0.00 C ATOM 418 CD1 ILE A 27 -3.367 3.541 3.542 1.00 0.00 C ATOM 0 H ILE A 27 -2.504 3.272 -0.107 1.00 0.00 H new ATOM 0 HA ILE A 27 -1.854 0.737 0.919 1.00 0.00 H new ATOM 0 HB ILE A 27 -4.247 2.589 1.266 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -1.961 1.941 3.177 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -1.861 3.252 2.019 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -4.787 1.229 3.269 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -4.897 0.253 1.785 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -3.480 0.095 2.851 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -2.690 4.077 4.207 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -3.944 4.257 2.957 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -4.045 2.926 4.133 1.00 0.00 H new ATOM 430 N LEU A 28 -4.540 0.839 -1.013 1.00 0.00 N ATOM 431 CA LEU A 28 -5.448 0.005 -1.790 1.00 0.00 C ATOM 432 C LEU A 28 -4.666 -0.968 -2.666 1.00 0.00 C ATOM 433 O LEU A 28 -4.985 -2.155 -2.730 1.00 0.00 O ATOM 434 CB LEU A 28 -6.339 0.882 -2.672 1.00 0.00 C ATOM 435 CG LEU A 28 -7.792 0.412 -2.559 1.00 0.00 C ATOM 436 CD1 LEU A 28 -8.341 0.752 -1.170 1.00 0.00 C ATOM 437 CD2 LEU A 28 -8.636 1.110 -3.625 1.00 0.00 C ATOM 0 H LEU A 28 -4.695 1.842 -1.111 1.00 0.00 H new ATOM 0 HA LEU A 28 -6.068 -0.564 -1.098 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -6.258 1.925 -2.365 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -6.008 0.828 -3.709 1.00 0.00 H new ATOM 0 HG LEU A 28 -7.834 -0.667 -2.707 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -9.375 0.415 -1.095 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -7.741 0.253 -0.409 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -8.298 1.830 -1.016 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -9.671 0.776 -3.546 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -8.590 2.189 -3.477 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -8.250 0.863 -4.614 1.00 0.00 H new ATOM 449 N VAL A 29 -3.639 -0.458 -3.338 1.00 0.00 N ATOM 450 CA VAL A 29 -2.819 -1.292 -4.209 1.00 0.00 C ATOM 451 C VAL A 29 -2.102 -2.368 -3.401 1.00 0.00 C ATOM 452 O VAL A 29 -2.058 -3.531 -3.800 1.00 0.00 O ATOM 453 CB VAL A 29 -1.789 -0.427 -4.939 1.00 0.00 C ATOM 454 CG1 VAL A 29 -0.829 -1.325 -5.724 1.00 0.00 C ATOM 455 CG2 VAL A 29 -2.511 0.512 -5.907 1.00 0.00 C ATOM 0 H VAL A 29 -3.356 0.521 -3.297 1.00 0.00 H new ATOM 0 HA VAL A 29 -3.470 -1.775 -4.938 1.00 0.00 H new ATOM 0 HB VAL A 29 -1.226 0.158 -4.212 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -0.096 -0.708 -6.243 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -0.315 -1.997 -5.037 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -1.391 -1.910 -6.452 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -1.780 1.129 -6.428 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -3.073 -0.076 -6.633 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -3.195 1.152 -5.350 1.00 0.00 H new ATOM 465 N LEU A 30 -1.539 -1.970 -2.264 1.00 0.00 N ATOM 466 CA LEU A 30 -0.825 -2.910 -1.409 1.00 0.00 C ATOM 467 C LEU A 30 -1.765 -4.007 -0.921 1.00 0.00 C ATOM 468 O LEU A 30 -1.399 -5.182 -0.887 1.00 0.00 O ATOM 469 CB LEU A 30 -0.232 -2.173 -0.205 1.00 0.00 C ATOM 470 CG LEU A 30 0.883 -3.018 0.414 1.00 0.00 C ATOM 471 CD1 LEU A 30 2.219 -2.665 -0.241 1.00 0.00 C ATOM 472 CD2 LEU A 30 0.964 -2.732 1.916 1.00 0.00 C ATOM 0 H LEU A 30 -1.563 -1.011 -1.916 1.00 0.00 H new ATOM 0 HA LEU A 30 -0.022 -3.364 -1.989 1.00 0.00 H new ATOM 0 HB2 LEU A 30 0.161 -1.205 -0.516 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -1.009 -1.979 0.535 1.00 0.00 H new ATOM 0 HG LEU A 30 0.668 -4.074 0.253 1.00 0.00 H new ATOM 0 HD11 LEU A 30 3.012 -3.268 0.202 1.00 0.00 H new ATOM 0 HD12 LEU A 30 2.164 -2.866 -1.311 1.00 0.00 H new ATOM 0 HD13 LEU A 30 2.435 -1.609 -0.081 1.00 0.00 H new ATOM 0 HD21 LEU A 30 1.758 -3.333 2.359 1.00 0.00 H new ATOM 0 HD22 LEU A 30 1.178 -1.675 2.074 1.00 0.00 H new ATOM 0 HD23 LEU A 30 0.013 -2.984 2.386 1.00 0.00 H new ATOM 484 N LEU A 31 -2.975 -3.616 -0.541 1.00 0.00 N ATOM 485 CA LEU A 31 -3.954 -4.577 -0.052 1.00 0.00 C ATOM 486 C LEU A 31 -4.275 -5.604 -1.130 1.00 0.00 C ATOM 487 O LEU A 31 -4.368 -6.800 -0.855 1.00 0.00 O ATOM 488 CB LEU A 31 -5.239 -3.851 0.363 1.00 0.00 C ATOM 489 CG LEU A 31 -5.569 -4.149 1.830 1.00 0.00 C ATOM 490 CD1 LEU A 31 -5.739 -5.659 2.023 1.00 0.00 C ATOM 491 CD2 LEU A 31 -4.438 -3.637 2.726 1.00 0.00 C ATOM 0 H LEU A 31 -3.299 -2.649 -0.562 1.00 0.00 H new ATOM 0 HA LEU A 31 -3.533 -5.090 0.812 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -5.120 -2.777 0.221 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -6.065 -4.167 -0.274 1.00 0.00 H new ATOM 0 HG LEU A 31 -6.497 -3.646 2.101 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -5.974 -5.868 3.067 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -6.550 -6.018 1.390 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -4.814 -6.167 1.750 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -4.675 -3.850 3.768 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -3.507 -4.135 2.456 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -4.326 -2.561 2.592 1.00 0.00 H new ATOM 503 N THR A 32 -4.446 -5.136 -2.357 1.00 0.00 N ATOM 504 CA THR A 32 -4.755 -6.032 -3.460 1.00 0.00 C ATOM 505 C THR A 32 -3.668 -7.092 -3.609 1.00 0.00 C ATOM 506 O THR A 32 -3.961 -8.278 -3.759 1.00 0.00 O ATOM 507 CB THR A 32 -4.871 -5.239 -4.757 1.00 0.00 C ATOM 508 OG1 THR A 32 -4.244 -3.975 -4.594 1.00 0.00 O ATOM 509 CG2 THR A 32 -6.345 -5.039 -5.108 1.00 0.00 C ATOM 0 H THR A 32 -4.377 -4.151 -2.612 1.00 0.00 H new ATOM 0 HA THR A 32 -5.704 -6.525 -3.248 1.00 0.00 H new ATOM 0 HB THR A 32 -4.382 -5.787 -5.562 1.00 0.00 H new ATOM 0 HG1 THR A 32 -3.275 -4.099 -4.511 1.00 0.00 H new ATOM 0 HG21 THR A 32 -6.424 -4.472 -6.035 1.00 0.00 H new ATOM 0 HG22 THR A 32 -6.824 -6.010 -5.234 1.00 0.00 H new ATOM 0 HG23 THR A 32 -6.839 -4.492 -4.305 1.00 0.00 H new ATOM 517 N VAL A 33 -2.412 -6.655 -3.570 1.00 0.00 N ATOM 518 CA VAL A 33 -1.290 -7.577 -3.705 1.00 0.00 C ATOM 519 C VAL A 33 -1.367 -8.664 -2.639 1.00 0.00 C ATOM 520 O VAL A 33 -1.121 -9.838 -2.918 1.00 0.00 O ATOM 521 CB VAL A 33 0.029 -6.817 -3.573 1.00 0.00 C ATOM 522 CG1 VAL A 33 1.196 -7.807 -3.579 1.00 0.00 C ATOM 523 CG2 VAL A 33 0.179 -5.850 -4.751 1.00 0.00 C ATOM 0 H VAL A 33 -2.148 -5.677 -3.447 1.00 0.00 H new ATOM 0 HA VAL A 33 -1.339 -8.044 -4.689 1.00 0.00 H new ATOM 0 HB VAL A 33 0.032 -6.258 -2.637 1.00 0.00 H new ATOM 0 HG11 VAL A 33 2.136 -7.262 -3.485 1.00 0.00 H new ATOM 0 HG12 VAL A 33 1.091 -8.498 -2.742 1.00 0.00 H new ATOM 0 HG13 VAL A 33 1.193 -8.367 -4.514 1.00 0.00 H new ATOM 0 HG21 VAL A 33 1.120 -5.307 -4.658 1.00 0.00 H new ATOM 0 HG22 VAL A 33 0.175 -6.411 -5.685 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -0.650 -5.143 -4.749 1.00 0.00 H new ATOM 533 N LEU A 34 -1.713 -8.265 -1.421 1.00 0.00 N ATOM 534 CA LEU A 34 -1.824 -9.213 -0.320 1.00 0.00 C ATOM 535 C LEU A 34 -3.000 -10.158 -0.543 1.00 0.00 C ATOM 536 O LEU A 34 -2.918 -11.347 -0.241 1.00 0.00 O ATOM 537 CB LEU A 34 -2.015 -8.461 1.001 1.00 0.00 C ATOM 538 CG LEU A 34 -0.674 -8.352 1.728 1.00 0.00 C ATOM 539 CD1 LEU A 34 0.336 -7.634 0.833 1.00 0.00 C ATOM 540 CD2 LEU A 34 -0.859 -7.559 3.024 1.00 0.00 C ATOM 0 H LEU A 34 -1.920 -7.298 -1.172 1.00 0.00 H new ATOM 0 HA LEU A 34 -0.905 -9.798 -0.276 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -2.418 -7.467 0.810 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -2.738 -8.983 1.627 1.00 0.00 H new ATOM 0 HG LEU A 34 -0.307 -9.351 1.961 1.00 0.00 H new ATOM 0 HD11 LEU A 34 1.291 -7.557 1.352 1.00 0.00 H new ATOM 0 HD12 LEU A 34 0.469 -8.198 -0.090 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -0.031 -6.635 0.598 1.00 0.00 H new ATOM 0 HD21 LEU A 34 0.097 -7.481 3.542 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -1.227 -6.560 2.790 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -1.578 -8.070 3.664 1.00 0.00 H new ATOM 552 N ALA A 35 -4.095 -9.620 -1.074 1.00 0.00 N ATOM 553 CA ALA A 35 -5.281 -10.429 -1.330 1.00 0.00 C ATOM 554 C ALA A 35 -4.992 -11.486 -2.389 1.00 0.00 C ATOM 555 O ALA A 35 -5.429 -12.632 -2.275 1.00 0.00 O ATOM 556 CB ALA A 35 -6.432 -9.535 -1.794 1.00 0.00 C ATOM 0 H ALA A 35 -4.185 -8.637 -1.333 1.00 0.00 H new ATOM 0 HA ALA A 35 -5.563 -10.930 -0.404 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -7.314 -10.147 -1.983 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -6.658 -8.802 -1.020 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -6.145 -9.019 -2.710 1.00 0.00 H new ATOM 562 N LEU A 36 -4.254 -11.097 -3.420 1.00 0.00 N ATOM 563 CA LEU A 36 -3.916 -12.022 -4.494 1.00 0.00 C ATOM 564 C LEU A 36 -3.034 -13.150 -3.970 1.00 0.00 C ATOM 565 O LEU A 36 -3.275 -14.324 -4.256 1.00 0.00 O ATOM 566 CB LEU A 36 -3.185 -11.273 -5.611 1.00 0.00 C ATOM 567 CG LEU A 36 -3.935 -11.461 -6.932 1.00 0.00 C ATOM 568 CD1 LEU A 36 -3.255 -10.637 -8.026 1.00 0.00 C ATOM 569 CD2 LEU A 36 -3.921 -12.942 -7.326 1.00 0.00 C ATOM 0 H LEU A 36 -3.880 -10.155 -3.536 1.00 0.00 H new ATOM 0 HA LEU A 36 -4.838 -12.452 -4.887 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -3.117 -10.213 -5.368 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -2.165 -11.645 -5.704 1.00 0.00 H new ATOM 0 HG LEU A 36 -4.966 -11.128 -6.812 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -3.789 -10.771 -8.967 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -3.267 -9.583 -7.748 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -2.224 -10.969 -8.144 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -4.456 -13.073 -8.267 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -2.891 -13.277 -7.444 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -4.407 -13.530 -6.548 1.00 0.00 H new ATOM 581 N LEU A 37 -2.013 -12.789 -3.202 1.00 0.00 N ATOM 582 CA LEU A 37 -1.102 -13.783 -2.645 1.00 0.00 C ATOM 583 C LEU A 37 -1.874 -14.823 -1.841 1.00 0.00 C ATOM 584 O LEU A 37 -1.585 -16.018 -1.918 1.00 0.00 O ATOM 585 CB LEU A 37 -0.072 -13.095 -1.748 1.00 0.00 C ATOM 586 CG LEU A 37 1.340 -13.519 -2.165 1.00 0.00 C ATOM 587 CD1 LEU A 37 2.367 -12.791 -1.298 1.00 0.00 C ATOM 588 CD2 LEU A 37 1.503 -15.033 -1.984 1.00 0.00 C ATOM 0 H LEU A 37 -1.796 -11.824 -2.952 1.00 0.00 H new ATOM 0 HA LEU A 37 -0.590 -14.286 -3.465 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -0.175 -12.012 -1.824 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -0.249 -13.360 -0.705 1.00 0.00 H new ATOM 0 HG LEU A 37 1.497 -13.263 -3.213 1.00 0.00 H new ATOM 0 HD11 LEU A 37 3.372 -13.092 -1.594 1.00 0.00 H new ATOM 0 HD12 LEU A 37 2.257 -11.715 -1.430 1.00 0.00 H new ATOM 0 HD13 LEU A 37 2.205 -13.046 -0.251 1.00 0.00 H new ATOM 0 HD21 LEU A 37 2.509 -15.329 -2.282 1.00 0.00 H new ATOM 0 HD22 LEU A 37 1.343 -15.294 -0.938 1.00 0.00 H new ATOM 0 HD23 LEU A 37 0.773 -15.554 -2.603 1.00 0.00 H new ATOM 600 N SER A 38 -2.853 -14.361 -1.069 1.00 0.00 N ATOM 601 CA SER A 38 -3.658 -15.261 -0.254 1.00 0.00 C ATOM 602 C SER A 38 -4.515 -16.161 -1.140 1.00 0.00 C ATOM 603 O SER A 38 -4.679 -17.349 -0.863 1.00 0.00 O ATOM 604 CB SER A 38 -4.558 -14.453 0.680 1.00 0.00 C ATOM 605 OG SER A 38 -3.967 -13.181 0.915 1.00 0.00 O ATOM 0 H SER A 38 -3.106 -13.376 -0.991 1.00 0.00 H new ATOM 0 HA SER A 38 -2.988 -15.885 0.338 1.00 0.00 H new ATOM 0 HB2 SER A 38 -5.546 -14.332 0.237 1.00 0.00 H new ATOM 0 HB3 SER A 38 -4.694 -14.984 1.622 1.00 0.00 H new ATOM 0 HG SER A 38 -4.234 -12.560 0.205 1.00 0.00 H new ATOM 611 N HIS A 39 -5.058 -15.588 -2.209 1.00 0.00 N ATOM 612 CA HIS A 39 -5.896 -16.349 -3.129 1.00 0.00 C ATOM 613 C HIS A 39 -5.091 -17.462 -3.795 1.00 0.00 C ATOM 614 O HIS A 39 -5.604 -18.555 -4.034 1.00 0.00 O ATOM 615 CB HIS A 39 -6.474 -15.421 -4.198 1.00 0.00 C ATOM 616 CG HIS A 39 -7.564 -16.136 -4.948 1.00 0.00 C ATOM 617 ND1 HIS A 39 -7.301 -16.957 -6.034 1.00 0.00 N ATOM 618 CD2 HIS A 39 -8.927 -16.165 -4.779 1.00 0.00 C ATOM 619 CE1 HIS A 39 -8.477 -17.440 -6.473 1.00 0.00 C ATOM 620 NE2 HIS A 39 -9.501 -16.989 -5.743 1.00 0.00 N ATOM 0 H HIS A 39 -4.934 -14.607 -2.459 1.00 0.00 H new ATOM 0 HA HIS A 39 -6.711 -16.799 -2.561 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -6.870 -14.517 -3.735 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -5.689 -15.109 -4.887 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -9.471 -15.630 -4.014 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -8.581 -18.111 -7.313 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -10.491 -17.203 -5.866 1.00 0.00 H new ATOM 628 N ARG A 40 -3.828 -17.176 -4.092 1.00 0.00 N ATOM 629 CA ARG A 40 -2.963 -18.162 -4.730 1.00 0.00 C ATOM 630 C ARG A 40 -2.693 -19.329 -3.785 1.00 0.00 C ATOM 631 O ARG A 40 -2.822 -20.493 -4.167 1.00 0.00 O ATOM 632 CB ARG A 40 -1.637 -17.511 -5.133 1.00 0.00 C ATOM 633 CG ARG A 40 -0.636 -18.593 -5.552 1.00 0.00 C ATOM 634 CD ARG A 40 0.539 -17.946 -6.287 1.00 0.00 C ATOM 635 NE ARG A 40 1.535 -18.958 -6.625 1.00 0.00 N ATOM 636 CZ ARG A 40 2.495 -19.296 -5.773 1.00 0.00 C ATOM 637 NH1 ARG A 40 2.562 -18.722 -4.603 1.00 0.00 N ATOM 638 NH2 ARG A 40 3.373 -20.204 -6.106 1.00 0.00 N ATOM 0 H ARG A 40 -3.383 -16.278 -3.903 1.00 0.00 H new ATOM 0 HA ARG A 40 -3.467 -18.539 -5.620 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -1.798 -16.814 -5.955 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -1.236 -16.934 -4.300 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -0.278 -19.131 -4.674 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -1.124 -19.324 -6.197 1.00 0.00 H new ATOM 0 HD2 ARG A 40 0.185 -17.455 -7.194 1.00 0.00 H new ATOM 0 HD3 ARG A 40 0.990 -17.175 -5.662 1.00 0.00 H new ATOM 0 HE ARG A 40 1.492 -19.415 -7.536 1.00 0.00 H new ATOM 0 HH11 ARG A 40 1.876 -18.013 -4.343 1.00 0.00 H new ATOM 0 HH12 ARG A 40 3.300 -18.982 -3.949 1.00 0.00 H new ATOM 0 HH21 ARG A 40 3.321 -20.653 -7.020 1.00 0.00 H new ATOM 0 HH22 ARG A 40 4.111 -20.464 -5.452 1.00 0.00 H new ATOM 652 N ARG A 41 -2.313 -19.008 -2.552 1.00 0.00 N ATOM 653 CA ARG A 41 -2.023 -20.037 -1.561 1.00 0.00 C ATOM 654 C ARG A 41 -3.248 -20.914 -1.326 1.00 0.00 C ATOM 655 O ARG A 41 -3.124 -22.107 -1.047 1.00 0.00 O ATOM 656 CB ARG A 41 -1.592 -19.388 -0.244 1.00 0.00 C ATOM 657 CG ARG A 41 -0.277 -18.634 -0.453 1.00 0.00 C ATOM 658 CD ARG A 41 0.875 -19.423 0.173 1.00 0.00 C ATOM 659 NE ARG A 41 0.834 -19.314 1.628 1.00 0.00 N ATOM 660 CZ ARG A 41 1.113 -18.168 2.240 1.00 0.00 C ATOM 661 NH1 ARG A 41 1.433 -17.115 1.539 1.00 0.00 N ATOM 662 NH2 ARG A 41 1.068 -18.096 3.542 1.00 0.00 N ATOM 0 H ARG A 41 -2.200 -18.051 -2.218 1.00 0.00 H new ATOM 0 HA ARG A 41 -1.213 -20.661 -1.938 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -2.364 -18.703 0.106 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -1.468 -20.150 0.526 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -0.095 -18.489 -1.518 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -0.339 -17.643 -0.003 1.00 0.00 H new ATOM 0 HD2 ARG A 41 0.809 -20.470 -0.122 1.00 0.00 H new ATOM 0 HD3 ARG A 41 1.827 -19.046 -0.200 1.00 0.00 H new ATOM 0 HE ARG A 41 0.587 -20.132 2.185 1.00 0.00 H new ATOM 0 HH11 ARG A 41 1.469 -17.172 0.521 1.00 0.00 H new ATOM 0 HH12 ARG A 41 1.647 -16.235 2.009 1.00 0.00 H new ATOM 0 HH21 ARG A 41 0.819 -18.919 4.090 1.00 0.00 H new ATOM 0 HH22 ARG A 41 1.282 -17.216 4.012 1.00 0.00 H new ATOM 676 N ALA A 42 -4.427 -20.313 -1.444 1.00 0.00 N ATOM 677 CA ALA A 42 -5.670 -21.048 -1.244 1.00 0.00 C ATOM 678 C ALA A 42 -5.922 -22.001 -2.408 1.00 0.00 C ATOM 679 O ALA A 42 -6.319 -23.149 -2.208 1.00 0.00 O ATOM 680 CB ALA A 42 -6.839 -20.069 -1.120 1.00 0.00 C ATOM 0 H ALA A 42 -4.548 -19.327 -1.675 1.00 0.00 H new ATOM 0 HA ALA A 42 -5.584 -21.630 -0.326 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -7.765 -20.625 -0.971 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -6.671 -19.408 -0.270 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -6.915 -19.476 -2.031 1.00 0.00 H new ATOM 686 N LEU A 43 -5.689 -21.518 -3.625 1.00 0.00 N ATOM 687 CA LEU A 43 -5.894 -22.339 -4.813 1.00 0.00 C ATOM 688 C LEU A 43 -5.090 -23.631 -4.713 1.00 0.00 C ATOM 689 O LEU A 43 -5.590 -24.710 -5.038 1.00 0.00 O ATOM 690 CB LEU A 43 -5.468 -21.565 -6.063 1.00 0.00 C ATOM 691 CG LEU A 43 -5.952 -22.304 -7.312 1.00 0.00 C ATOM 692 CD1 LEU A 43 -7.194 -21.605 -7.869 1.00 0.00 C ATOM 693 CD2 LEU A 43 -4.847 -22.296 -8.371 1.00 0.00 C ATOM 0 H LEU A 43 -5.361 -20.571 -3.813 1.00 0.00 H new ATOM 0 HA LEU A 43 -6.953 -22.587 -4.884 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -5.884 -20.558 -6.039 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -4.383 -21.461 -6.087 1.00 0.00 H new ATOM 0 HG LEU A 43 -6.199 -23.333 -7.051 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -7.539 -22.131 -8.759 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -7.982 -21.609 -7.116 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -6.946 -20.576 -8.129 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -5.192 -22.823 -9.261 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -4.600 -21.267 -8.631 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -3.961 -22.793 -7.976 1.00 0.00 H new ATOM 705 N LYS A 44 -3.846 -23.518 -4.263 1.00 0.00 N ATOM 706 CA LYS A 44 -2.987 -24.688 -4.125 1.00 0.00 C ATOM 707 C LYS A 44 -3.504 -25.600 -3.018 1.00 0.00 C ATOM 708 O LYS A 44 -3.633 -26.809 -3.206 1.00 0.00 O ATOM 709 CB LYS A 44 -1.557 -24.252 -3.808 1.00 0.00 C ATOM 710 CG LYS A 44 -0.935 -23.595 -5.044 1.00 0.00 C ATOM 711 CD LYS A 44 -0.256 -24.660 -5.910 1.00 0.00 C ATOM 712 CE LYS A 44 1.198 -24.825 -5.469 1.00 0.00 C ATOM 713 NZ LYS A 44 1.986 -23.636 -5.905 1.00 0.00 N ATOM 0 H LYS A 44 -3.412 -22.636 -3.990 1.00 0.00 H new ATOM 0 HA LYS A 44 -2.995 -25.237 -5.066 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -1.556 -23.552 -2.972 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -0.962 -25.113 -3.503 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -1.704 -23.081 -5.620 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -0.208 -22.842 -4.740 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -0.785 -25.609 -5.819 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -0.298 -24.371 -6.960 1.00 0.00 H new ATOM 0 HE2 LYS A 44 1.251 -24.933 -4.386 1.00 0.00 H new ATOM 0 HE3 LYS A 44 1.620 -25.733 -5.901 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 2.982 -23.908 -6.034 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 1.605 -23.278 -6.804 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 1.921 -22.892 -5.181 1.00 0.00 H new ATOM 727 N GLN A 45 -3.799 -25.013 -1.864 1.00 0.00 N ATOM 728 CA GLN A 45 -4.301 -25.783 -0.733 1.00 0.00 C ATOM 729 C GLN A 45 -5.622 -26.459 -1.090 1.00 0.00 C ATOM 730 O GLN A 45 -6.013 -27.445 -0.464 1.00 0.00 O ATOM 731 CB GLN A 45 -4.504 -24.866 0.473 1.00 0.00 C ATOM 732 CG GLN A 45 -3.934 -25.535 1.725 1.00 0.00 C ATOM 733 CD GLN A 45 -2.409 -25.501 1.685 1.00 0.00 C ATOM 734 OE1 GLN A 45 -1.802 -24.480 2.005 1.00 0.00 O ATOM 735 NE2 GLN A 45 -1.752 -26.563 1.310 1.00 0.00 N ATOM 0 H GLN A 45 -3.700 -24.013 -1.688 1.00 0.00 H new ATOM 0 HA GLN A 45 -3.568 -26.551 -0.485 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -4.011 -23.909 0.303 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -5.565 -24.658 0.610 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -4.294 -25.023 2.617 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -4.282 -26.566 1.787 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -2.258 -27.408 1.045 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -0.733 -26.548 1.282 1.00 0.00 H new ATOM 744 N LYS A 46 -6.304 -25.923 -2.096 1.00 0.00 N ATOM 745 CA LYS A 46 -7.580 -26.485 -2.525 1.00 0.00 C ATOM 746 C LYS A 46 -7.355 -27.691 -3.434 1.00 0.00 C ATOM 747 O LYS A 46 -7.976 -28.738 -3.254 1.00 0.00 O ATOM 748 CB LYS A 46 -8.392 -25.425 -3.271 1.00 0.00 C ATOM 749 CG LYS A 46 -9.874 -25.803 -3.242 1.00 0.00 C ATOM 750 CD LYS A 46 -10.682 -24.756 -4.013 1.00 0.00 C ATOM 751 CE LYS A 46 -10.943 -25.256 -5.435 1.00 0.00 C ATOM 752 NZ LYS A 46 -11.281 -24.101 -6.314 1.00 0.00 N ATOM 0 H LYS A 46 -5.998 -25.107 -2.626 1.00 0.00 H new ATOM 0 HA LYS A 46 -8.130 -26.808 -1.641 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -8.246 -24.448 -2.810 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -8.046 -25.346 -4.302 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -10.018 -26.788 -3.686 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -10.225 -25.863 -2.212 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -11.627 -24.564 -3.505 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -10.139 -23.812 -4.043 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -10.063 -25.772 -5.818 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -11.760 -25.977 -5.434 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -11.458 -24.441 -7.281 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -12.133 -23.627 -5.952 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -10.488 -23.428 -6.324 1.00 0.00 H new