USER MOD reduce.3.24.130724 H: found=0, std=0, add=224, rem=0, adj=2 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 76:sc= 0.614 USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 39 HIS : no HD1:sc= 0 X(o=0,f=-0.13) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 GLN : amide:sc= -0.592 K(o=-0.59,f=-1.7!) USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 360 N LEU A 24 -4.360 6.995 0.111 1.00 0.00 N ATOM 361 CA LEU A 24 -5.618 6.342 -0.229 1.00 0.00 C ATOM 362 C LEU A 24 -5.407 5.315 -1.337 1.00 0.00 C ATOM 363 O LEU A 24 -5.964 4.217 -1.293 1.00 0.00 O ATOM 364 CB LEU A 24 -6.644 7.383 -0.681 1.00 0.00 C ATOM 365 CG LEU A 24 -7.927 7.231 0.138 1.00 0.00 C ATOM 366 CD1 LEU A 24 -8.959 8.257 -0.335 1.00 0.00 C ATOM 367 CD2 LEU A 24 -8.491 5.820 -0.050 1.00 0.00 C ATOM 0 HA LEU A 24 -5.990 5.830 0.658 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -6.238 8.387 -0.556 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -6.861 7.257 -1.742 1.00 0.00 H new ATOM 0 HG LEU A 24 -7.705 7.396 1.192 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -9.873 8.149 0.248 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -8.560 9.263 -0.201 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -9.180 8.091 -1.389 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -9.405 5.713 0.534 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -8.712 5.654 -1.104 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -7.758 5.087 0.286 1.00 0.00 H new ATOM 379 N VAL A 25 -4.602 5.682 -2.329 1.00 0.00 N ATOM 380 CA VAL A 25 -4.324 4.787 -3.446 1.00 0.00 C ATOM 381 C VAL A 25 -3.454 3.619 -2.992 1.00 0.00 C ATOM 382 O VAL A 25 -3.625 2.490 -3.452 1.00 0.00 O ATOM 383 CB VAL A 25 -3.615 5.551 -4.565 1.00 0.00 C ATOM 384 CG1 VAL A 25 -3.196 4.573 -5.665 1.00 0.00 C ATOM 385 CG2 VAL A 25 -4.569 6.595 -5.150 1.00 0.00 C ATOM 0 H VAL A 25 -4.134 6.587 -2.382 1.00 0.00 H new ATOM 0 HA VAL A 25 -5.271 4.396 -3.819 1.00 0.00 H new ATOM 0 HB VAL A 25 -2.731 6.047 -4.164 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -2.691 5.117 -6.463 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -2.519 3.827 -5.250 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -4.080 4.077 -6.067 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -4.066 7.141 -5.948 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -5.451 6.097 -5.552 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -4.870 7.292 -4.368 1.00 0.00 H new ATOM 395 N VAL A 26 -2.523 3.899 -2.085 1.00 0.00 N ATOM 396 CA VAL A 26 -1.632 2.864 -1.573 1.00 0.00 C ATOM 397 C VAL A 26 -2.422 1.822 -0.789 1.00 0.00 C ATOM 398 O VAL A 26 -2.131 0.629 -0.862 1.00 0.00 O ATOM 399 CB VAL A 26 -0.570 3.490 -0.668 1.00 0.00 C ATOM 400 CG1 VAL A 26 0.228 2.384 0.025 1.00 0.00 C ATOM 401 CG2 VAL A 26 0.376 4.347 -1.512 1.00 0.00 C ATOM 0 H VAL A 26 -2.367 4.827 -1.692 1.00 0.00 H new ATOM 0 HA VAL A 26 -1.146 2.377 -2.418 1.00 0.00 H new ATOM 0 HB VAL A 26 -1.055 4.113 0.084 1.00 0.00 H new ATOM 0 HG11 VAL A 26 0.985 2.831 0.670 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -0.445 1.772 0.625 1.00 0.00 H new ATOM 0 HG13 VAL A 26 0.713 1.760 -0.726 1.00 0.00 H new ATOM 0 HG21 VAL A 26 1.134 4.794 -0.868 1.00 0.00 H new ATOM 0 HG22 VAL A 26 0.860 3.723 -2.263 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -0.191 5.136 -2.007 1.00 0.00 H new ATOM 411 N ILE A 27 -3.423 2.281 -0.043 1.00 0.00 N ATOM 412 CA ILE A 27 -4.250 1.377 0.747 1.00 0.00 C ATOM 413 C ILE A 27 -5.048 0.449 -0.163 1.00 0.00 C ATOM 414 O ILE A 27 -5.074 -0.764 0.041 1.00 0.00 O ATOM 415 CB ILE A 27 -5.209 2.181 1.628 1.00 0.00 C ATOM 416 CG1 ILE A 27 -4.465 2.678 2.869 1.00 0.00 C ATOM 417 CG2 ILE A 27 -6.380 1.294 2.058 1.00 0.00 C ATOM 418 CD1 ILE A 27 -5.159 3.927 3.416 1.00 0.00 C ATOM 0 H ILE A 27 -3.679 3.266 0.030 1.00 0.00 H new ATOM 0 HA ILE A 27 -3.597 0.775 1.378 1.00 0.00 H new ATOM 0 HB ILE A 27 -5.589 3.033 1.064 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -4.445 1.898 3.630 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -3.429 2.906 2.618 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -7.061 1.869 2.685 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -6.912 0.940 1.175 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -6.002 0.440 2.621 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -4.628 4.280 4.300 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -5.156 4.707 2.655 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -6.188 3.684 3.683 1.00 0.00 H new ATOM 430 N LEU A 28 -5.699 1.027 -1.167 1.00 0.00 N ATOM 431 CA LEU A 28 -6.497 0.239 -2.098 1.00 0.00 C ATOM 432 C LEU A 28 -5.638 -0.824 -2.773 1.00 0.00 C ATOM 433 O LEU A 28 -6.005 -2.000 -2.812 1.00 0.00 O ATOM 434 CB LEU A 28 -7.112 1.152 -3.161 1.00 0.00 C ATOM 435 CG LEU A 28 -8.572 0.756 -3.393 1.00 0.00 C ATOM 436 CD1 LEU A 28 -9.435 1.273 -2.240 1.00 0.00 C ATOM 437 CD2 LEU A 28 -9.060 1.366 -4.709 1.00 0.00 C ATOM 0 H LEU A 28 -5.690 2.029 -1.356 1.00 0.00 H new ATOM 0 HA LEU A 28 -7.292 -0.254 -1.539 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -7.053 2.192 -2.840 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -6.551 1.073 -4.092 1.00 0.00 H new ATOM 0 HG LEU A 28 -8.650 -0.330 -3.442 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -10.474 0.990 -2.408 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -9.087 0.839 -1.302 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -9.359 2.359 -2.187 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -10.100 1.085 -4.877 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -8.981 2.452 -4.658 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -8.447 0.996 -5.531 1.00 0.00 H new ATOM 449 N VAL A 29 -4.495 -0.403 -3.306 1.00 0.00 N ATOM 450 CA VAL A 29 -3.592 -1.326 -3.978 1.00 0.00 C ATOM 451 C VAL A 29 -3.093 -2.388 -3.004 1.00 0.00 C ATOM 452 O VAL A 29 -3.040 -3.573 -3.335 1.00 0.00 O ATOM 453 CB VAL A 29 -2.401 -0.562 -4.562 1.00 0.00 C ATOM 454 CG1 VAL A 29 -1.214 -1.513 -4.735 1.00 0.00 C ATOM 455 CG2 VAL A 29 -2.788 0.020 -5.923 1.00 0.00 C ATOM 0 H VAL A 29 -4.175 0.565 -3.285 1.00 0.00 H new ATOM 0 HA VAL A 29 -4.136 -1.816 -4.785 1.00 0.00 H new ATOM 0 HB VAL A 29 -2.122 0.245 -3.885 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -0.368 -0.967 -5.151 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -0.937 -1.929 -3.766 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -1.491 -2.322 -5.411 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -1.941 0.564 -6.340 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -3.068 -0.789 -6.598 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -3.632 0.699 -5.802 1.00 0.00 H new ATOM 465 N LEU A 30 -2.720 -1.957 -1.803 1.00 0.00 N ATOM 466 CA LEU A 30 -2.220 -2.879 -0.794 1.00 0.00 C ATOM 467 C LEU A 30 -3.251 -3.964 -0.502 1.00 0.00 C ATOM 468 O LEU A 30 -2.905 -5.135 -0.340 1.00 0.00 O ATOM 469 CB LEU A 30 -1.898 -2.118 0.494 1.00 0.00 C ATOM 470 CG LEU A 30 -1.195 -3.054 1.480 1.00 0.00 C ATOM 471 CD1 LEU A 30 0.218 -2.538 1.759 1.00 0.00 C ATOM 472 CD2 LEU A 30 -1.989 -3.100 2.789 1.00 0.00 C ATOM 0 H LEU A 30 -2.755 -0.981 -1.508 1.00 0.00 H new ATOM 0 HA LEU A 30 -1.313 -3.349 -1.175 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -1.261 -1.261 0.273 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -2.814 -1.728 0.937 1.00 0.00 H new ATOM 0 HG LEU A 30 -1.136 -4.055 1.052 1.00 0.00 H new ATOM 0 HD11 LEU A 30 0.717 -3.206 2.461 1.00 0.00 H new ATOM 0 HD12 LEU A 30 0.783 -2.503 0.828 1.00 0.00 H new ATOM 0 HD13 LEU A 30 0.162 -1.537 2.187 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -1.491 -3.766 3.494 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -2.046 -2.098 3.215 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -2.996 -3.468 2.591 1.00 0.00 H new ATOM 484 N LEU A 31 -4.516 -3.567 -0.435 1.00 0.00 N ATOM 485 CA LEU A 31 -5.591 -4.514 -0.164 1.00 0.00 C ATOM 486 C LEU A 31 -5.678 -5.557 -1.269 1.00 0.00 C ATOM 487 O LEU A 31 -5.750 -6.756 -1.002 1.00 0.00 O ATOM 488 CB LEU A 31 -6.926 -3.771 -0.050 1.00 0.00 C ATOM 489 CG LEU A 31 -7.455 -3.873 1.382 1.00 0.00 C ATOM 490 CD1 LEU A 31 -6.429 -3.284 2.353 1.00 0.00 C ATOM 491 CD2 LEU A 31 -8.767 -3.093 1.497 1.00 0.00 C ATOM 0 H LEU A 31 -4.822 -2.602 -0.564 1.00 0.00 H new ATOM 0 HA LEU A 31 -5.376 -5.019 0.778 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -6.795 -2.725 -0.325 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -7.650 -4.196 -0.746 1.00 0.00 H new ATOM 0 HG LEU A 31 -7.628 -4.920 1.629 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -6.808 -3.358 3.372 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -5.493 -3.837 2.273 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -6.254 -2.237 2.106 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -9.145 -3.165 2.517 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -8.591 -2.046 1.248 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -9.501 -3.511 0.808 1.00 0.00 H new ATOM 503 N THR A 32 -5.672 -5.095 -2.512 1.00 0.00 N ATOM 504 CA THR A 32 -5.752 -6.002 -3.649 1.00 0.00 C ATOM 505 C THR A 32 -4.634 -7.039 -3.588 1.00 0.00 C ATOM 506 O THR A 32 -4.847 -8.215 -3.888 1.00 0.00 O ATOM 507 CB THR A 32 -5.646 -5.215 -4.955 1.00 0.00 C ATOM 508 OG1 THR A 32 -5.232 -3.885 -4.672 1.00 0.00 O ATOM 509 CG2 THR A 32 -7.007 -5.188 -5.655 1.00 0.00 C ATOM 0 H THR A 32 -5.613 -4.107 -2.758 1.00 0.00 H new ATOM 0 HA THR A 32 -6.713 -6.516 -3.611 1.00 0.00 H new ATOM 0 HB THR A 32 -4.916 -5.695 -5.607 1.00 0.00 H new ATOM 0 HG1 THR A 32 -4.272 -3.876 -4.475 1.00 0.00 H new ATOM 0 HG21 THR A 32 -6.927 -4.626 -6.585 1.00 0.00 H new ATOM 0 HG22 THR A 32 -7.324 -6.208 -5.873 1.00 0.00 H new ATOM 0 HG23 THR A 32 -7.741 -4.711 -5.005 1.00 0.00 H new ATOM 517 N VAL A 33 -3.443 -6.594 -3.201 1.00 0.00 N ATOM 518 CA VAL A 33 -2.297 -7.492 -3.105 1.00 0.00 C ATOM 519 C VAL A 33 -2.583 -8.621 -2.121 1.00 0.00 C ATOM 520 O VAL A 33 -2.396 -9.797 -2.439 1.00 0.00 O ATOM 521 CB VAL A 33 -1.062 -6.715 -2.645 1.00 0.00 C ATOM 522 CG1 VAL A 33 0.052 -7.696 -2.277 1.00 0.00 C ATOM 523 CG2 VAL A 33 -0.582 -5.804 -3.777 1.00 0.00 C ATOM 0 H VAL A 33 -3.246 -5.625 -2.950 1.00 0.00 H new ATOM 0 HA VAL A 33 -2.112 -7.920 -4.090 1.00 0.00 H new ATOM 0 HB VAL A 33 -1.318 -6.112 -1.774 1.00 0.00 H new ATOM 0 HG11 VAL A 33 0.931 -7.142 -1.949 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -0.288 -8.347 -1.471 1.00 0.00 H new ATOM 0 HG13 VAL A 33 0.307 -8.300 -3.148 1.00 0.00 H new ATOM 0 HG21 VAL A 33 0.298 -5.250 -3.450 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -0.327 -6.409 -4.647 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -1.374 -5.104 -4.041 1.00 0.00 H new ATOM 533 N LEU A 34 -3.036 -8.258 -0.926 1.00 0.00 N ATOM 534 CA LEU A 34 -3.343 -9.252 0.097 1.00 0.00 C ATOM 535 C LEU A 34 -4.450 -10.186 -0.379 1.00 0.00 C ATOM 536 O LEU A 34 -4.498 -11.354 0.009 1.00 0.00 O ATOM 537 CB LEU A 34 -3.779 -8.555 1.388 1.00 0.00 C ATOM 538 CG LEU A 34 -2.542 -8.153 2.193 1.00 0.00 C ATOM 539 CD1 LEU A 34 -2.865 -6.928 3.050 1.00 0.00 C ATOM 540 CD2 LEU A 34 -2.122 -9.312 3.101 1.00 0.00 C ATOM 0 H LEU A 34 -3.198 -7.292 -0.643 1.00 0.00 H new ATOM 0 HA LEU A 34 -2.445 -9.840 0.288 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -4.376 -7.674 1.154 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -4.410 -9.220 1.978 1.00 0.00 H new ATOM 0 HG LEU A 34 -1.728 -7.914 1.508 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -1.983 -6.642 3.623 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -3.162 -6.101 2.405 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -3.680 -7.167 3.733 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -1.241 -9.024 3.674 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -2.936 -9.552 3.784 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -1.890 -10.186 2.492 1.00 0.00 H new ATOM 552 N ALA A 35 -5.336 -9.664 -1.221 1.00 0.00 N ATOM 553 CA ALA A 35 -6.439 -10.464 -1.744 1.00 0.00 C ATOM 554 C ALA A 35 -5.916 -11.587 -2.632 1.00 0.00 C ATOM 555 O ALA A 35 -6.258 -12.756 -2.442 1.00 0.00 O ATOM 556 CB ALA A 35 -7.391 -9.578 -2.546 1.00 0.00 C ATOM 0 H ALA A 35 -5.313 -8.700 -1.554 1.00 0.00 H new ATOM 0 HA ALA A 35 -6.974 -10.904 -0.902 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -8.211 -10.182 -2.933 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -7.790 -8.795 -1.901 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -6.852 -9.124 -3.377 1.00 0.00 H new ATOM 562 N LEU A 36 -5.086 -11.226 -3.606 1.00 0.00 N ATOM 563 CA LEU A 36 -4.523 -12.212 -4.519 1.00 0.00 C ATOM 564 C LEU A 36 -3.615 -13.180 -3.770 1.00 0.00 C ATOM 565 O LEU A 36 -3.607 -14.379 -4.050 1.00 0.00 O ATOM 566 CB LEU A 36 -3.725 -11.509 -5.617 1.00 0.00 C ATOM 567 CG LEU A 36 -4.679 -11.044 -6.724 1.00 0.00 C ATOM 568 CD1 LEU A 36 -4.107 -9.798 -7.401 1.00 0.00 C ATOM 569 CD2 LEU A 36 -4.851 -12.156 -7.764 1.00 0.00 C ATOM 0 H LEU A 36 -4.791 -10.266 -3.782 1.00 0.00 H new ATOM 0 HA LEU A 36 -5.343 -12.774 -4.967 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -3.189 -10.656 -5.202 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -2.977 -12.186 -6.028 1.00 0.00 H new ATOM 0 HG LEU A 36 -5.649 -10.809 -6.285 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -4.785 -9.468 -8.188 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -3.992 -9.004 -6.664 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -3.135 -10.033 -7.835 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -5.530 -11.819 -8.548 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -3.883 -12.398 -8.202 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -5.263 -13.043 -7.283 1.00 0.00 H new ATOM 581 N LEU A 37 -2.852 -12.651 -2.821 1.00 0.00 N ATOM 582 CA LEU A 37 -1.942 -13.477 -2.038 1.00 0.00 C ATOM 583 C LEU A 37 -2.692 -14.639 -1.395 1.00 0.00 C ATOM 584 O LEU A 37 -2.233 -15.781 -1.426 1.00 0.00 O ATOM 585 CB LEU A 37 -1.274 -12.632 -0.950 1.00 0.00 C ATOM 586 CG LEU A 37 0.239 -12.858 -0.983 1.00 0.00 C ATOM 587 CD1 LEU A 37 0.907 -12.012 0.102 1.00 0.00 C ATOM 588 CD2 LEU A 37 0.542 -14.339 -0.732 1.00 0.00 C ATOM 0 H LEU A 37 -2.845 -11.661 -2.576 1.00 0.00 H new ATOM 0 HA LEU A 37 -1.179 -13.877 -2.706 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -1.498 -11.577 -1.106 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -1.671 -12.901 0.029 1.00 0.00 H new ATOM 0 HG LEU A 37 0.626 -12.568 -1.960 1.00 0.00 H new ATOM 0 HD11 LEU A 37 1.985 -12.174 0.078 1.00 0.00 H new ATOM 0 HD12 LEU A 37 0.694 -10.958 -0.076 1.00 0.00 H new ATOM 0 HD13 LEU A 37 0.519 -12.301 1.079 1.00 0.00 H new ATOM 0 HD21 LEU A 37 1.620 -14.499 -0.756 1.00 0.00 H new ATOM 0 HD22 LEU A 37 0.153 -14.630 0.244 1.00 0.00 H new ATOM 0 HD23 LEU A 37 0.068 -14.943 -1.506 1.00 0.00 H new ATOM 600 N SER A 38 -3.849 -14.340 -0.813 1.00 0.00 N ATOM 601 CA SER A 38 -4.655 -15.369 -0.166 1.00 0.00 C ATOM 602 C SER A 38 -5.231 -16.328 -1.202 1.00 0.00 C ATOM 603 O SER A 38 -5.190 -17.547 -1.026 1.00 0.00 O ATOM 604 CB SER A 38 -5.793 -14.721 0.620 1.00 0.00 C ATOM 605 OG SER A 38 -6.263 -15.633 1.604 1.00 0.00 O ATOM 0 H SER A 38 -4.247 -13.402 -0.776 1.00 0.00 H new ATOM 0 HA SER A 38 -4.016 -15.930 0.516 1.00 0.00 H new ATOM 0 HB2 SER A 38 -5.446 -13.803 1.095 1.00 0.00 H new ATOM 0 HB3 SER A 38 -6.604 -14.445 -0.053 1.00 0.00 H new ATOM 0 HG SER A 38 -6.992 -15.220 2.111 1.00 0.00 H new ATOM 611 N HIS A 39 -5.767 -15.772 -2.282 1.00 0.00 N ATOM 612 CA HIS A 39 -6.349 -16.588 -3.341 1.00 0.00 C ATOM 613 C HIS A 39 -5.339 -17.617 -3.841 1.00 0.00 C ATOM 614 O HIS A 39 -5.683 -18.774 -4.080 1.00 0.00 O ATOM 615 CB HIS A 39 -6.791 -15.698 -4.505 1.00 0.00 C ATOM 616 CG HIS A 39 -7.958 -16.335 -5.209 1.00 0.00 C ATOM 617 ND1 HIS A 39 -7.820 -17.470 -5.991 1.00 0.00 N ATOM 618 CD2 HIS A 39 -9.290 -16.006 -5.258 1.00 0.00 C ATOM 619 CE1 HIS A 39 -9.037 -17.781 -6.473 1.00 0.00 C ATOM 620 NE2 HIS A 39 -9.970 -16.921 -6.057 1.00 0.00 N ATOM 0 H HIS A 39 -5.811 -14.766 -2.447 1.00 0.00 H new ATOM 0 HA HIS A 39 -7.215 -17.111 -2.935 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -7.070 -14.711 -4.136 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -5.965 -15.556 -5.202 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -9.742 -15.165 -4.753 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -9.235 -18.624 -7.118 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -10.966 -16.932 -6.277 1.00 0.00 H new ATOM 628 N ARG A 40 -4.091 -17.187 -3.995 1.00 0.00 N ATOM 629 CA ARG A 40 -3.039 -18.080 -4.466 1.00 0.00 C ATOM 630 C ARG A 40 -2.746 -19.158 -3.429 1.00 0.00 C ATOM 631 O ARG A 40 -2.601 -20.334 -3.764 1.00 0.00 O ATOM 632 CB ARG A 40 -1.766 -17.282 -4.751 1.00 0.00 C ATOM 633 CG ARG A 40 -1.200 -17.690 -6.113 1.00 0.00 C ATOM 634 CD ARG A 40 0.106 -16.936 -6.369 1.00 0.00 C ATOM 635 NE ARG A 40 0.021 -16.192 -7.622 1.00 0.00 N ATOM 636 CZ ARG A 40 -0.042 -16.820 -8.791 1.00 0.00 C ATOM 637 NH1 ARG A 40 -0.029 -18.124 -8.833 1.00 0.00 N ATOM 638 NH2 ARG A 40 -0.117 -16.132 -9.898 1.00 0.00 N ATOM 0 H ARG A 40 -3.785 -16.233 -3.802 1.00 0.00 H new ATOM 0 HA ARG A 40 -3.380 -18.560 -5.384 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -1.984 -16.214 -4.741 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -1.028 -17.464 -3.970 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -1.022 -18.765 -6.138 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -1.921 -17.468 -6.900 1.00 0.00 H new ATOM 0 HD2 ARG A 40 0.307 -16.252 -5.544 1.00 0.00 H new ATOM 0 HD3 ARG A 40 0.938 -17.639 -6.411 1.00 0.00 H new ATOM 0 HE ARG A 40 0.010 -15.172 -7.600 1.00 0.00 H new ATOM 0 HH11 ARG A 40 0.030 -18.662 -7.968 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -0.077 -18.606 -9.731 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -0.127 -15.113 -9.865 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -0.165 -16.614 -10.796 1.00 0.00 H new ATOM 652 N ARG A 41 -2.659 -18.750 -2.167 1.00 0.00 N ATOM 653 CA ARG A 41 -2.382 -19.691 -1.089 1.00 0.00 C ATOM 654 C ARG A 41 -3.425 -20.803 -1.064 1.00 0.00 C ATOM 655 O ARG A 41 -3.096 -21.969 -0.849 1.00 0.00 O ATOM 656 CB ARG A 41 -2.379 -18.959 0.256 1.00 0.00 C ATOM 657 CG ARG A 41 -1.037 -18.250 0.453 1.00 0.00 C ATOM 658 CD ARG A 41 -1.018 -17.563 1.818 1.00 0.00 C ATOM 659 NE ARG A 41 0.028 -18.134 2.656 1.00 0.00 N ATOM 660 CZ ARG A 41 0.248 -17.682 3.885 1.00 0.00 C ATOM 661 NH1 ARG A 41 -0.479 -16.709 4.363 1.00 0.00 N ATOM 662 NH2 ARG A 41 1.192 -18.210 4.617 1.00 0.00 N ATOM 0 H ARG A 41 -2.775 -17.782 -1.868 1.00 0.00 H new ATOM 0 HA ARG A 41 -1.402 -20.134 -1.263 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -3.193 -18.234 0.289 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -2.550 -19.667 1.067 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -0.221 -18.969 0.385 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -0.882 -17.516 -0.338 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -0.850 -16.493 1.692 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -1.987 -17.678 2.304 1.00 0.00 H new ATOM 0 HE ARG A 41 0.602 -18.895 2.292 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -1.216 -16.296 3.792 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -0.310 -16.362 5.307 1.00 0.00 H new ATOM 0 HH21 ARG A 41 1.761 -18.970 4.245 1.00 0.00 H new ATOM 0 HH22 ARG A 41 1.360 -17.862 5.561 1.00 0.00 H new ATOM 676 N ALA A 42 -4.682 -20.432 -1.285 1.00 0.00 N ATOM 677 CA ALA A 42 -5.767 -21.407 -1.286 1.00 0.00 C ATOM 678 C ALA A 42 -5.675 -22.309 -2.514 1.00 0.00 C ATOM 679 O ALA A 42 -5.873 -23.520 -2.423 1.00 0.00 O ATOM 680 CB ALA A 42 -7.116 -20.686 -1.280 1.00 0.00 C ATOM 0 H ALA A 42 -4.973 -19.471 -1.464 1.00 0.00 H new ATOM 0 HA ALA A 42 -5.680 -22.022 -0.390 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -7.921 -21.421 -1.281 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -7.193 -20.065 -0.388 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -7.197 -20.058 -2.167 1.00 0.00 H new ATOM 686 N LEU A 43 -5.374 -21.712 -3.660 1.00 0.00 N ATOM 687 CA LEU A 43 -5.260 -22.474 -4.897 1.00 0.00 C ATOM 688 C LEU A 43 -4.168 -23.533 -4.778 1.00 0.00 C ATOM 689 O LEU A 43 -4.317 -24.651 -5.273 1.00 0.00 O ATOM 690 CB LEU A 43 -4.939 -21.531 -6.061 1.00 0.00 C ATOM 691 CG LEU A 43 -5.919 -21.780 -7.211 1.00 0.00 C ATOM 692 CD1 LEU A 43 -5.641 -20.792 -8.343 1.00 0.00 C ATOM 693 CD2 LEU A 43 -5.748 -23.211 -7.729 1.00 0.00 C ATOM 0 H LEU A 43 -5.206 -20.711 -3.759 1.00 0.00 H new ATOM 0 HA LEU A 43 -6.211 -22.973 -5.085 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -5.006 -20.494 -5.731 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -3.916 -21.692 -6.401 1.00 0.00 H new ATOM 0 HG LEU A 43 -6.939 -21.643 -6.852 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -6.339 -20.970 -9.161 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -5.765 -19.773 -7.975 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -4.620 -20.927 -8.701 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -6.446 -23.387 -8.547 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -4.727 -23.349 -8.086 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -5.949 -23.916 -6.923 1.00 0.00 H new ATOM 705 N LYS A 44 -3.074 -23.175 -4.118 1.00 0.00 N ATOM 706 CA LYS A 44 -1.964 -24.104 -3.943 1.00 0.00 C ATOM 707 C LYS A 44 -2.346 -25.228 -2.986 1.00 0.00 C ATOM 708 O LYS A 44 -2.261 -26.405 -3.331 1.00 0.00 O ATOM 709 CB LYS A 44 -0.744 -23.360 -3.399 1.00 0.00 C ATOM 710 CG LYS A 44 0.297 -24.372 -2.913 1.00 0.00 C ATOM 711 CD LYS A 44 1.671 -23.704 -2.852 1.00 0.00 C ATOM 712 CE LYS A 44 2.615 -24.553 -2.001 1.00 0.00 C ATOM 713 NZ LYS A 44 2.404 -24.237 -0.560 1.00 0.00 N ATOM 0 H LYS A 44 -2.931 -22.256 -3.698 1.00 0.00 H new ATOM 0 HA LYS A 44 -1.724 -24.539 -4.913 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -0.316 -22.726 -4.175 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -1.040 -22.705 -2.580 1.00 0.00 H new ATOM 0 HG2 LYS A 44 0.021 -24.749 -1.928 1.00 0.00 H new ATOM 0 HG3 LYS A 44 0.328 -25.229 -3.586 1.00 0.00 H new ATOM 0 HD2 LYS A 44 2.076 -23.589 -3.857 1.00 0.00 H new ATOM 0 HD3 LYS A 44 1.582 -22.704 -2.427 1.00 0.00 H new ATOM 0 HE2 LYS A 44 2.432 -25.612 -2.183 1.00 0.00 H new ATOM 0 HE3 LYS A 44 3.650 -24.356 -2.280 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 3.046 -24.814 0.020 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 2.599 -23.229 -0.393 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 1.419 -24.447 -0.299 1.00 0.00 H new ATOM 727 N GLN A 45 -2.761 -24.857 -1.781 1.00 0.00 N ATOM 728 CA GLN A 45 -3.146 -25.845 -0.780 1.00 0.00 C ATOM 729 C GLN A 45 -4.387 -26.611 -1.229 1.00 0.00 C ATOM 730 O GLN A 45 -4.799 -27.579 -0.587 1.00 0.00 O ATOM 731 CB GLN A 45 -3.422 -25.150 0.556 1.00 0.00 C ATOM 732 CG GLN A 45 -4.887 -24.710 0.618 1.00 0.00 C ATOM 733 CD GLN A 45 -5.058 -23.602 1.648 1.00 0.00 C ATOM 734 OE1 GLN A 45 -4.184 -22.747 1.791 1.00 0.00 O ATOM 735 NE2 GLN A 45 -6.139 -23.562 2.377 1.00 0.00 N ATOM 0 H GLN A 45 -2.839 -23.887 -1.474 1.00 0.00 H new ATOM 0 HA GLN A 45 -2.326 -26.553 -0.658 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -3.201 -25.827 1.381 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -2.768 -24.285 0.669 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -5.211 -24.359 -0.362 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -5.519 -25.559 0.878 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -6.862 -24.272 2.257 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -6.261 -22.821 3.067 1.00 0.00 H new ATOM 744 N LYS A 46 -4.981 -26.169 -2.333 1.00 0.00 N ATOM 745 CA LYS A 46 -6.177 -26.816 -2.856 1.00 0.00 C ATOM 746 C LYS A 46 -5.801 -27.890 -3.871 1.00 0.00 C ATOM 747 O LYS A 46 -6.314 -29.007 -3.824 1.00 0.00 O ATOM 748 CB LYS A 46 -7.086 -25.780 -3.520 1.00 0.00 C ATOM 749 CG LYS A 46 -8.136 -26.494 -4.373 1.00 0.00 C ATOM 750 CD LYS A 46 -9.312 -25.550 -4.635 1.00 0.00 C ATOM 751 CE LYS A 46 -10.399 -26.292 -5.413 1.00 0.00 C ATOM 752 NZ LYS A 46 -11.278 -27.027 -4.461 1.00 0.00 N ATOM 0 H LYS A 46 -4.656 -25.371 -2.879 1.00 0.00 H new ATOM 0 HA LYS A 46 -6.707 -27.283 -2.026 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -7.574 -25.169 -2.761 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -6.495 -25.106 -4.140 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -7.696 -26.814 -5.317 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -8.484 -27.392 -3.863 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -9.713 -25.181 -3.691 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -8.975 -24.681 -5.200 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -10.989 -25.586 -5.998 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -9.945 -26.989 -6.118 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -12.017 -27.532 -4.990 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -10.710 -27.711 -3.922 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -11.721 -26.352 -3.806 1.00 0.00 H new