USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 206 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 29 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot -19:sc= 0.715 USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 HIS : no HE2:sc= 0.195 K(o=0.19,f=-0.81) USER MOD Single : A 44 SER OG : rot 17:sc= 0.786 USER MOD Single : A 48 ASN : amide:sc= 0 K(o=0,f=-0.6) USER MOD ----------------------------------------------------------------- ATOM 350 N PRO A 26 39.326 -1.205 5.168 1.00 1.00 N ATOM 351 CA PRO A 26 40.040 -2.033 4.148 1.00 1.00 C ATOM 352 C PRO A 26 40.549 -1.194 2.974 1.00 1.00 C ATOM 353 O PRO A 26 41.701 -1.323 2.559 1.00 1.00 O ATOM 354 CB PRO A 26 38.976 -3.025 3.672 1.00 1.00 C ATOM 355 CG PRO A 26 37.964 -3.089 4.768 1.00 1.00 C ATOM 356 CD PRO A 26 37.977 -1.722 5.449 1.00 1.00 C ATOM 0 HA PRO A 26 40.926 -2.512 4.566 1.00 1.00 H new ATOM 0 HB2 PRO A 26 38.522 -2.694 2.738 1.00 1.00 H new ATOM 0 HB3 PRO A 26 39.412 -4.006 3.484 1.00 1.00 H new ATOM 0 HG2 PRO A 26 36.975 -3.315 4.370 1.00 1.00 H new ATOM 0 HG3 PRO A 26 38.210 -3.879 5.478 1.00 1.00 H new ATOM 0 HD2 PRO A 26 37.205 -1.067 5.046 1.00 1.00 H new ATOM 0 HD3 PRO A 26 37.796 -1.807 6.520 1.00 1.00 H new ATOM 364 N VAL A 27 39.696 -0.305 2.474 1.00 1.00 N ATOM 365 CA VAL A 27 40.081 0.584 1.380 1.00 1.00 C ATOM 366 C VAL A 27 41.152 1.558 1.860 1.00 1.00 C ATOM 367 O VAL A 27 42.131 1.821 1.158 1.00 1.00 O ATOM 368 CB VAL A 27 38.860 1.367 0.885 1.00 1.00 C ATOM 369 CG1 VAL A 27 39.310 2.427 -0.123 1.00 1.00 C ATOM 370 CG2 VAL A 27 37.884 0.400 0.211 1.00 1.00 C ATOM 0 H VAL A 27 38.739 -0.180 2.805 1.00 1.00 H new ATOM 0 HA VAL A 27 40.477 -0.015 0.560 1.00 1.00 H new ATOM 0 HB VAL A 27 38.369 1.855 1.727 1.00 1.00 H new ATOM 0 HG11 VAL A 27 38.443 2.985 -0.476 1.00 1.00 H new ATOM 0 HG12 VAL A 27 40.011 3.111 0.356 1.00 1.00 H new ATOM 0 HG13 VAL A 27 39.798 1.941 -0.968 1.00 1.00 H new ATOM 0 HG21 VAL A 27 37.013 0.951 -0.144 1.00 1.00 H new ATOM 0 HG22 VAL A 27 38.376 -0.084 -0.633 1.00 1.00 H new ATOM 0 HG23 VAL A 27 37.567 -0.357 0.929 1.00 1.00 H new ATOM 380 N LEU A 28 40.943 2.099 3.052 1.00 1.00 N ATOM 381 CA LEU A 28 41.884 3.060 3.617 1.00 1.00 C ATOM 382 C LEU A 28 43.251 2.420 3.834 1.00 1.00 C ATOM 383 O LEU A 28 44.280 3.039 3.570 1.00 1.00 O ATOM 384 CB LEU A 28 41.355 3.599 4.945 1.00 1.00 C ATOM 385 CG LEU A 28 40.130 4.488 4.693 1.00 1.00 C ATOM 386 CD1 LEU A 28 39.476 4.840 6.031 1.00 1.00 C ATOM 387 CD2 LEU A 28 40.544 5.781 3.972 1.00 1.00 C ATOM 0 H LEU A 28 40.138 1.892 3.643 1.00 1.00 H new ATOM 0 HA LEU A 28 41.991 3.882 2.910 1.00 1.00 H new ATOM 0 HB2 LEU A 28 41.087 2.772 5.603 1.00 1.00 H new ATOM 0 HB3 LEU A 28 42.133 4.170 5.452 1.00 1.00 H new ATOM 0 HG LEU A 28 39.424 3.945 4.065 1.00 1.00 H new ATOM 0 HD11 LEU A 28 38.605 5.472 5.855 1.00 1.00 H new ATOM 0 HD12 LEU A 28 39.165 3.925 6.536 1.00 1.00 H new ATOM 0 HD13 LEU A 28 40.191 5.374 6.656 1.00 1.00 H new ATOM 0 HD21 LEU A 28 39.663 6.400 3.801 1.00 1.00 H new ATOM 0 HD22 LEU A 28 41.258 6.328 4.587 1.00 1.00 H new ATOM 0 HD23 LEU A 28 41.004 5.533 3.016 1.00 1.00 H new ATOM 399 N GLN A 29 43.256 1.186 4.330 1.00 1.00 N ATOM 400 CA GLN A 29 44.512 0.479 4.590 1.00 1.00 C ATOM 401 C GLN A 29 45.277 0.246 3.283 1.00 1.00 C ATOM 402 O GLN A 29 46.499 0.412 3.242 1.00 1.00 O ATOM 403 CB GLN A 29 44.213 -0.864 5.263 1.00 1.00 C ATOM 404 CG GLN A 29 45.528 -1.573 5.603 1.00 1.00 C ATOM 405 CD GLN A 29 45.243 -2.920 6.253 1.00 1.00 C ATOM 406 OE1 GLN A 29 44.630 -3.794 5.638 1.00 1.00 O ATOM 407 NE2 GLN A 29 45.657 -3.141 7.471 1.00 1.00 N ATOM 0 H GLN A 29 42.415 0.657 4.559 1.00 1.00 H new ATOM 0 HA GLN A 29 45.130 1.088 5.250 1.00 1.00 H new ATOM 0 HB2 GLN A 29 43.629 -0.706 6.169 1.00 1.00 H new ATOM 0 HB3 GLN A 29 43.612 -1.488 4.601 1.00 1.00 H new ATOM 0 HG2 GLN A 29 46.118 -1.715 4.698 1.00 1.00 H new ATOM 0 HG3 GLN A 29 46.121 -0.954 6.276 1.00 1.00 H new ATOM 0 HE21 GLN A 29 46.164 -2.415 7.977 1.00 1.00 H new ATOM 0 HE22 GLN A 29 45.473 -4.040 7.917 1.00 1.00 H new ATOM 416 N GLU A 30 44.559 -0.131 2.218 1.00 1.00 N ATOM 417 CA GLU A 30 45.193 -0.364 0.913 1.00 1.00 C ATOM 418 C GLU A 30 45.739 0.959 0.361 1.00 1.00 C ATOM 419 O GLU A 30 46.835 0.992 -0.205 1.00 1.00 O ATOM 420 CB GLU A 30 44.174 -0.969 -0.065 1.00 1.00 C ATOM 421 CG GLU A 30 44.866 -1.294 -1.389 1.00 1.00 C ATOM 422 CD GLU A 30 43.867 -1.940 -2.347 1.00 1.00 C ATOM 423 OE1 GLU A 30 42.685 -1.900 -2.050 1.00 1.00 O ATOM 424 OE2 GLU A 30 44.296 -2.463 -3.364 1.00 1.00 O ATOM 0 H GLU A 30 43.550 -0.280 2.232 1.00 1.00 H new ATOM 0 HA GLU A 30 46.019 -1.065 1.034 1.00 1.00 H new ATOM 0 HB2 GLU A 30 43.738 -1.873 0.361 1.00 1.00 H new ATOM 0 HB3 GLU A 30 43.356 -0.269 -0.233 1.00 1.00 H new ATOM 0 HG2 GLU A 30 45.272 -0.384 -1.831 1.00 1.00 H new ATOM 0 HG3 GLU A 30 45.706 -1.967 -1.216 1.00 1.00 H new ATOM 431 N ILE A 31 44.987 2.044 0.503 1.00 1.00 N ATOM 432 CA ILE A 31 45.453 3.335 -0.009 1.00 1.00 C ATOM 433 C ILE A 31 46.702 3.794 0.769 1.00 1.00 C ATOM 434 O ILE A 31 47.703 4.250 0.178 1.00 1.00 O ATOM 435 CB ILE A 31 44.325 4.377 0.087 1.00 1.00 C ATOM 436 CG1 ILE A 31 43.185 3.989 -0.887 1.00 1.00 C ATOM 437 CG2 ILE A 31 44.891 5.745 -0.287 1.00 1.00 C ATOM 438 CD1 ILE A 31 41.954 4.850 -0.588 1.00 1.00 C ATOM 0 H ILE A 31 44.073 2.062 0.956 1.00 1.00 H new ATOM 0 HA ILE A 31 45.729 3.228 -1.058 1.00 1.00 H new ATOM 0 HB ILE A 31 43.927 4.412 1.101 1.00 1.00 H new ATOM 0 HG12 ILE A 31 43.505 4.137 -1.918 1.00 1.00 H new ATOM 0 HG13 ILE A 31 42.940 2.932 -0.777 1.00 1.00 H new ATOM 0 HG21 ILE A 31 44.102 6.495 -0.224 1.00 1.00 H new ATOM 0 HG22 ILE A 31 45.696 6.006 0.400 1.00 1.00 H new ATOM 0 HG23 ILE A 31 45.279 5.712 -1.305 1.00 1.00 H new ATOM 0 HD11 ILE A 31 41.148 4.582 -1.271 1.00 1.00 H new ATOM 0 HD12 ILE A 31 41.632 4.680 0.439 1.00 1.00 H new ATOM 0 HD13 ILE A 31 42.205 5.902 -0.720 1.00 1.00 H new ATOM 450 N TYR A 32 46.662 3.644 2.088 1.00 1.00 N ATOM 451 CA TYR A 32 47.803 4.051 2.913 1.00 1.00 C ATOM 452 C TYR A 32 49.056 3.248 2.526 1.00 1.00 C ATOM 453 O TYR A 32 50.154 3.809 2.393 1.00 1.00 O ATOM 454 CB TYR A 32 47.471 3.857 4.399 1.00 1.00 C ATOM 455 CG TYR A 32 48.683 4.212 5.227 1.00 1.00 C ATOM 456 CD1 TYR A 32 48.996 5.558 5.461 1.00 1.00 C ATOM 457 CD2 TYR A 32 49.490 3.203 5.766 1.00 1.00 C ATOM 458 CE1 TYR A 32 50.118 5.890 6.237 1.00 1.00 C ATOM 459 CE2 TYR A 32 50.610 3.535 6.539 1.00 1.00 C ATOM 460 CZ TYR A 32 50.923 4.874 6.777 1.00 1.00 C ATOM 461 OH TYR A 32 52.031 5.192 7.539 1.00 1.00 O ATOM 0 H TYR A 32 45.873 3.253 2.604 1.00 1.00 H new ATOM 0 HA TYR A 32 48.008 5.107 2.738 1.00 1.00 H new ATOM 0 HB2 TYR A 32 46.626 4.485 4.681 1.00 1.00 H new ATOM 0 HB3 TYR A 32 47.177 2.824 4.587 1.00 1.00 H new ATOM 0 HD1 TYR A 32 48.375 6.338 5.045 1.00 1.00 H new ATOM 0 HD2 TYR A 32 49.248 2.166 5.585 1.00 1.00 H new ATOM 0 HE1 TYR A 32 50.362 6.926 6.419 1.00 1.00 H new ATOM 0 HE2 TYR A 32 51.232 2.754 6.951 1.00 1.00 H new ATOM 0 HH TYR A 32 52.473 4.368 7.834 1.00 1.00 H new ATOM 471 N LEU A 33 48.905 1.926 2.378 1.00 1.00 N ATOM 472 CA LEU A 33 50.050 1.076 2.037 1.00 1.00 C ATOM 473 C LEU A 33 50.609 1.448 0.657 1.00 1.00 C ATOM 474 O LEU A 33 51.830 1.500 0.442 1.00 1.00 O ATOM 475 CB LEU A 33 49.614 -0.389 2.056 1.00 1.00 C ATOM 476 CG LEU A 33 50.796 -1.306 1.704 1.00 1.00 C ATOM 477 CD1 LEU A 33 51.947 -1.085 2.691 1.00 1.00 C ATOM 478 CD2 LEU A 33 50.347 -2.770 1.783 1.00 1.00 C ATOM 0 H LEU A 33 48.020 1.431 2.486 1.00 1.00 H new ATOM 0 HA LEU A 33 50.839 1.229 2.773 1.00 1.00 H new ATOM 0 HB2 LEU A 33 49.227 -0.647 3.042 1.00 1.00 H new ATOM 0 HB3 LEU A 33 48.802 -0.542 1.345 1.00 1.00 H new ATOM 0 HG LEU A 33 51.135 -1.073 0.695 1.00 1.00 H new ATOM 0 HD11 LEU A 33 52.779 -1.740 2.432 1.00 1.00 H new ATOM 0 HD12 LEU A 33 52.274 -0.046 2.642 1.00 1.00 H new ATOM 0 HD13 LEU A 33 51.608 -1.311 3.702 1.00 1.00 H new ATOM 0 HD21 LEU A 33 51.185 -3.421 1.533 1.00 1.00 H new ATOM 0 HD22 LEU A 33 50.004 -2.991 2.794 1.00 1.00 H new ATOM 0 HD23 LEU A 33 49.533 -2.939 1.078 1.00 1.00 H new ATOM 490 N SER A 34 49.703 1.695 -0.285 1.00 1.00 N ATOM 491 CA SER A 34 50.108 2.053 -1.638 1.00 1.00 C ATOM 492 C SER A 34 50.778 3.418 -1.657 1.00 1.00 C ATOM 493 O SER A 34 51.741 3.635 -2.398 1.00 1.00 O ATOM 494 CB SER A 34 48.896 2.061 -2.568 1.00 1.00 C ATOM 495 OG SER A 34 47.930 2.995 -2.091 1.00 1.00 O ATOM 0 H SER A 34 48.695 1.654 -0.138 1.00 1.00 H new ATOM 0 HA SER A 34 50.823 1.308 -1.987 1.00 1.00 H new ATOM 0 HB2 SER A 34 49.204 2.326 -3.580 1.00 1.00 H new ATOM 0 HB3 SER A 34 48.458 1.064 -2.619 1.00 1.00 H new ATOM 0 HG SER A 34 48.104 3.192 -1.147 1.00 1.00 H new ATOM 501 N GLY A 35 50.266 4.337 -0.840 1.00 1.00 N ATOM 502 CA GLY A 35 50.824 5.680 -0.771 1.00 1.00 C ATOM 503 C GLY A 35 52.239 5.649 -0.212 1.00 1.00 C ATOM 504 O GLY A 35 53.103 6.385 -0.683 1.00 1.00 O ATOM 0 H GLY A 35 49.471 4.175 -0.222 1.00 1.00 H new ATOM 0 HA2 GLY A 35 50.831 6.127 -1.765 1.00 1.00 H new ATOM 0 HA3 GLY A 35 50.193 6.309 -0.142 1.00 1.00 H new ATOM 508 N LEU A 36 52.485 4.801 0.786 1.00 1.00 N ATOM 509 CA LEU A 36 53.809 4.703 1.394 1.00 1.00 C ATOM 510 C LEU A 36 54.837 4.264 0.355 1.00 1.00 C ATOM 511 O LEU A 36 55.944 4.804 0.307 1.00 1.00 O ATOM 512 CB LEU A 36 53.780 3.693 2.552 1.00 1.00 C ATOM 513 CG LEU A 36 55.168 3.562 3.192 1.00 1.00 C ATOM 514 CD1 LEU A 36 55.647 4.929 3.688 1.00 1.00 C ATOM 515 CD2 LEU A 36 55.083 2.599 4.377 1.00 1.00 C ATOM 0 H LEU A 36 51.787 4.175 1.188 1.00 1.00 H new ATOM 0 HA LEU A 36 54.090 5.684 1.778 1.00 1.00 H new ATOM 0 HB2 LEU A 36 53.057 4.013 3.302 1.00 1.00 H new ATOM 0 HB3 LEU A 36 53.450 2.721 2.185 1.00 1.00 H new ATOM 0 HG LEU A 36 55.872 3.183 2.451 1.00 1.00 H new ATOM 0 HD11 LEU A 36 56.633 4.827 4.141 1.00 1.00 H new ATOM 0 HD12 LEU A 36 55.704 5.621 2.848 1.00 1.00 H new ATOM 0 HD13 LEU A 36 54.946 5.314 4.429 1.00 1.00 H new ATOM 0 HD21 LEU A 36 56.066 2.501 4.837 1.00 1.00 H new ATOM 0 HD22 LEU A 36 54.376 2.986 5.111 1.00 1.00 H new ATOM 0 HD23 LEU A 36 54.746 1.623 4.029 1.00 1.00 H new ATOM 527 N ARG A 37 54.475 3.301 -0.481 1.00 1.00 N ATOM 528 CA ARG A 37 55.393 2.837 -1.515 1.00 1.00 C ATOM 529 C ARG A 37 55.744 3.990 -2.454 1.00 1.00 C ATOM 530 O ARG A 37 56.906 4.182 -2.816 1.00 1.00 O ATOM 531 CB ARG A 37 54.750 1.700 -2.311 1.00 1.00 C ATOM 532 CG ARG A 37 55.750 1.152 -3.331 1.00 1.00 C ATOM 533 CD ARG A 37 55.112 -0.010 -4.093 1.00 1.00 C ATOM 534 NE ARG A 37 53.988 0.466 -4.892 1.00 1.00 N ATOM 535 CZ ARG A 37 53.221 -0.382 -5.572 1.00 1.00 C ATOM 536 NH1 ARG A 37 53.469 -1.664 -5.532 1.00 1.00 N ATOM 537 NH2 ARG A 37 52.223 0.069 -6.281 1.00 1.00 N ATOM 0 H ARG A 37 53.569 2.832 -0.467 1.00 1.00 H new ATOM 0 HA ARG A 37 56.304 2.471 -1.042 1.00 1.00 H new ATOM 0 HB2 ARG A 37 54.433 0.905 -1.636 1.00 1.00 H new ATOM 0 HB3 ARG A 37 53.857 2.061 -2.821 1.00 1.00 H new ATOM 0 HG2 ARG A 37 56.046 1.938 -4.026 1.00 1.00 H new ATOM 0 HG3 ARG A 37 56.655 0.816 -2.825 1.00 1.00 H new ATOM 0 HD2 ARG A 37 55.853 -0.481 -4.739 1.00 1.00 H new ATOM 0 HD3 ARG A 37 54.772 -0.771 -3.391 1.00 1.00 H new ATOM 0 HE ARG A 37 53.787 1.465 -4.930 1.00 1.00 H new ATOM 0 HH11 ARG A 37 54.251 -2.015 -4.979 1.00 1.00 H new ATOM 0 HH12 ARG A 37 52.881 -2.314 -6.054 1.00 1.00 H new ATOM 0 HH21 ARG A 37 52.032 1.070 -6.313 1.00 1.00 H new ATOM 0 HH22 ARG A 37 51.634 -0.580 -6.803 1.00 1.00 H new ATOM 551 N SER A 38 54.731 4.773 -2.817 1.00 1.00 N ATOM 552 CA SER A 38 54.921 5.935 -3.684 1.00 1.00 C ATOM 553 C SER A 38 55.662 7.057 -2.952 1.00 1.00 C ATOM 554 O SER A 38 56.436 7.804 -3.552 1.00 1.00 O ATOM 555 CB SER A 38 53.564 6.450 -4.166 1.00 1.00 C ATOM 556 OG SER A 38 53.751 7.252 -5.325 1.00 1.00 O ATOM 0 H SER A 38 53.766 4.624 -2.523 1.00 1.00 H new ATOM 0 HA SER A 38 55.523 5.624 -4.538 1.00 1.00 H new ATOM 0 HB2 SER A 38 52.904 5.613 -4.392 1.00 1.00 H new ATOM 0 HB3 SER A 38 53.083 7.033 -3.380 1.00 1.00 H new ATOM 0 HG SER A 38 52.883 7.583 -5.638 1.00 1.00 H new ATOM 562 N TRP A 39 55.390 7.176 -1.655 1.00 1.00 N ATOM 563 CA TRP A 39 55.989 8.219 -0.817 1.00 1.00 C ATOM 564 C TRP A 39 57.516 8.159 -0.850 1.00 1.00 C ATOM 565 O TRP A 39 58.184 9.192 -0.838 1.00 1.00 O ATOM 566 CB TRP A 39 55.503 8.055 0.631 1.00 1.00 C ATOM 567 CG TRP A 39 55.485 9.366 1.375 1.00 1.00 C ATOM 568 CD1 TRP A 39 56.069 10.529 0.983 1.00 1.00 C ATOM 569 CD2 TRP A 39 54.844 9.651 2.652 1.00 1.00 C ATOM 570 NE1 TRP A 39 55.822 11.497 1.939 1.00 1.00 N ATOM 571 CE2 TRP A 39 55.072 11.006 2.985 1.00 1.00 C ATOM 572 CE3 TRP A 39 54.091 8.868 3.546 1.00 1.00 C ATOM 573 CZ2 TRP A 39 54.572 11.565 4.163 1.00 1.00 C ATOM 574 CZ3 TRP A 39 53.586 9.427 4.731 1.00 1.00 C ATOM 575 CH2 TRP A 39 53.826 10.773 5.039 1.00 1.00 C ATOM 0 H TRP A 39 54.752 6.557 -1.154 1.00 1.00 H new ATOM 0 HA TRP A 39 55.680 9.187 -1.211 1.00 1.00 H new ATOM 0 HB2 TRP A 39 54.501 7.625 0.630 1.00 1.00 H new ATOM 0 HB3 TRP A 39 56.151 7.351 1.153 1.00 1.00 H new ATOM 0 HD1 TRP A 39 56.634 10.673 0.074 1.00 1.00 H new ATOM 0 HE1 TRP A 39 56.155 12.459 1.877 1.00 1.00 H new ATOM 0 HE3 TRP A 39 53.900 7.829 3.319 1.00 1.00 H new ATOM 0 HZ2 TRP A 39 54.761 12.603 4.395 1.00 1.00 H new ATOM 0 HZ3 TRP A 39 53.009 8.816 5.409 1.00 1.00 H new ATOM 0 HH2 TRP A 39 53.435 11.197 5.952 1.00 1.00 H new ATOM 586 N LYS A 40 58.072 6.954 -0.858 1.00 1.00 N ATOM 587 CA LYS A 40 59.527 6.800 -0.861 1.00 1.00 C ATOM 588 C LYS A 40 60.146 7.561 -2.034 1.00 1.00 C ATOM 589 O LYS A 40 61.203 8.170 -1.871 1.00 1.00 O ATOM 590 CB LYS A 40 59.887 5.315 -0.967 1.00 1.00 C ATOM 591 CG LYS A 40 61.403 5.144 -0.842 1.00 1.00 C ATOM 592 CD LYS A 40 61.754 3.657 -0.893 1.00 1.00 C ATOM 593 CE LYS A 40 63.267 3.484 -0.752 1.00 1.00 C ATOM 594 NZ LYS A 40 63.605 2.034 -0.783 1.00 1.00 N ATOM 0 H LYS A 40 57.549 6.078 -0.862 1.00 1.00 H new ATOM 0 HA LYS A 40 59.922 7.209 0.069 1.00 1.00 H new ATOM 0 HB2 LYS A 40 59.381 4.751 -0.183 1.00 1.00 H new ATOM 0 HB3 LYS A 40 59.543 4.914 -1.920 1.00 1.00 H new ATOM 0 HG2 LYS A 40 61.907 5.676 -1.649 1.00 1.00 H new ATOM 0 HG3 LYS A 40 61.753 5.579 0.094 1.00 1.00 H new ATOM 0 HD2 LYS A 40 61.240 3.124 -0.093 1.00 1.00 H new ATOM 0 HD3 LYS A 40 61.414 3.224 -1.834 1.00 1.00 H new ATOM 0 HE2 LYS A 40 63.780 4.006 -1.560 1.00 1.00 H new ATOM 0 HE3 LYS A 40 63.609 3.928 0.183 1.00 1.00 H new ATOM 0 HZ1 LYS A 40 64.634 1.915 -0.687 1.00 1.00 H new ATOM 0 HZ2 LYS A 40 63.126 1.549 0.002 1.00 1.00 H new ATOM 0 HZ3 LYS A 40 63.292 1.624 -1.686 1.00 1.00 H new ATOM 608 N ARG A 41 59.529 7.532 -3.206 1.00 1.00 N ATOM 609 CA ARG A 41 60.111 8.236 -4.352 1.00 1.00 C ATOM 610 C ARG A 41 60.202 9.747 -4.096 1.00 1.00 C ATOM 611 O ARG A 41 61.194 10.403 -4.417 1.00 1.00 O ATOM 612 CB ARG A 41 59.257 7.984 -5.597 1.00 1.00 C ATOM 613 CG ARG A 41 59.430 6.531 -6.050 1.00 1.00 C ATOM 614 CD ARG A 41 58.547 6.266 -7.270 1.00 1.00 C ATOM 615 NE ARG A 41 58.697 4.883 -7.711 1.00 1.00 N ATOM 616 CZ ARG A 41 59.616 4.538 -8.610 1.00 1.00 C ATOM 617 NH1 ARG A 41 60.426 5.439 -9.102 1.00 1.00 N ATOM 618 NH2 ARG A 41 59.712 3.297 -8.999 1.00 1.00 N ATOM 0 H ARG A 41 58.652 7.046 -3.392 1.00 1.00 H new ATOM 0 HA ARG A 41 61.120 7.854 -4.505 1.00 1.00 H new ATOM 0 HB2 ARG A 41 58.208 8.185 -5.378 1.00 1.00 H new ATOM 0 HB3 ARG A 41 59.552 8.663 -6.397 1.00 1.00 H new ATOM 0 HG2 ARG A 41 60.474 6.338 -6.295 1.00 1.00 H new ATOM 0 HG3 ARG A 41 59.162 5.853 -5.240 1.00 1.00 H new ATOM 0 HD2 ARG A 41 57.504 6.465 -7.023 1.00 1.00 H new ATOM 0 HD3 ARG A 41 58.819 6.945 -8.079 1.00 1.00 H new ATOM 0 HE ARG A 41 58.085 4.166 -7.322 1.00 1.00 H new ATOM 0 HH11 ARG A 41 60.355 6.410 -8.797 1.00 1.00 H new ATOM 0 HH12 ARG A 41 61.129 5.171 -9.791 1.00 1.00 H new ATOM 0 HH21 ARG A 41 59.083 2.592 -8.614 1.00 1.00 H new ATOM 0 HH22 ARG A 41 60.416 3.031 -9.688 1.00 1.00 H new ATOM 632 N HIS A 42 59.136 10.256 -3.489 1.00 1.00 N ATOM 633 CA HIS A 42 59.037 11.677 -3.141 1.00 1.00 C ATOM 634 C HIS A 42 59.952 12.019 -1.958 1.00 1.00 C ATOM 635 O HIS A 42 60.495 13.121 -1.872 1.00 1.00 O ATOM 636 CB HIS A 42 57.589 12.027 -2.792 1.00 1.00 C ATOM 637 CG HIS A 42 56.746 11.987 -4.039 1.00 1.00 C ATOM 638 ND1 HIS A 42 56.186 10.812 -4.514 1.00 1.00 N ATOM 639 CD2 HIS A 42 56.363 12.969 -4.917 1.00 1.00 C ATOM 640 CE1 HIS A 42 55.502 11.113 -5.633 1.00 1.00 C ATOM 641 NE2 HIS A 42 55.577 12.414 -5.924 1.00 1.00 N ATOM 0 H HIS A 42 58.320 9.704 -3.224 1.00 1.00 H new ATOM 0 HA HIS A 42 59.357 12.262 -4.003 1.00 1.00 H new ATOM 0 HB2 HIS A 42 57.201 11.323 -2.056 1.00 1.00 H new ATOM 0 HB3 HIS A 42 57.542 13.018 -2.341 1.00 1.00 H new ATOM 0 HD1 HIS A 42 56.276 9.888 -4.092 1.00 1.00 H new ATOM 0 HD2 HIS A 42 56.630 14.013 -4.839 1.00 1.00 H new ATOM 0 HE1 HIS A 42 54.959 10.390 -6.224 1.00 1.00 H new ATOM 649 N LEU A 43 60.121 11.052 -1.066 1.00 1.00 N ATOM 650 CA LEU A 43 60.972 11.186 0.121 1.00 1.00 C ATOM 651 C LEU A 43 62.440 10.918 -0.191 1.00 1.00 C ATOM 652 O LEU A 43 63.287 11.027 0.696 1.00 1.00 O ATOM 653 CB LEU A 43 60.503 10.257 1.241 1.00 1.00 C ATOM 654 CG LEU A 43 59.272 10.855 1.926 1.00 1.00 C ATOM 655 CD1 LEU A 43 58.604 9.789 2.797 1.00 1.00 C ATOM 656 CD2 LEU A 43 59.676 12.044 2.812 1.00 1.00 C ATOM 0 H LEU A 43 59.669 10.141 -1.142 1.00 1.00 H new ATOM 0 HA LEU A 43 60.882 12.220 0.454 1.00 1.00 H new ATOM 0 HB2 LEU A 43 60.264 9.274 0.835 1.00 1.00 H new ATOM 0 HB3 LEU A 43 61.303 10.115 1.968 1.00 1.00 H new ATOM 0 HG LEU A 43 58.579 11.200 1.159 1.00 1.00 H new ATOM 0 HD11 LEU A 43 57.727 10.215 3.285 1.00 1.00 H new ATOM 0 HD12 LEU A 43 58.300 8.948 2.174 1.00 1.00 H new ATOM 0 HD13 LEU A 43 59.308 9.444 3.554 1.00 1.00 H new ATOM 0 HD21 LEU A 43 58.789 12.458 3.292 1.00 1.00 H new ATOM 0 HD22 LEU A 43 60.378 11.707 3.575 1.00 1.00 H new ATOM 0 HD23 LEU A 43 60.148 12.811 2.198 1.00 1.00 H new ATOM 668 N SER A 44 62.748 10.505 -1.416 1.00 1.00 N ATOM 669 CA SER A 44 64.122 10.163 -1.765 1.00 1.00 C ATOM 670 C SER A 44 65.098 11.281 -1.403 1.00 1.00 C ATOM 671 O SER A 44 66.176 11.000 -0.879 1.00 1.00 O ATOM 672 CB SER A 44 64.216 9.876 -3.264 1.00 1.00 C ATOM 673 OG SER A 44 63.334 8.812 -3.595 1.00 1.00 O ATOM 0 H SER A 44 62.075 10.400 -2.175 1.00 1.00 H new ATOM 0 HA SER A 44 64.397 9.278 -1.192 1.00 1.00 H new ATOM 0 HB2 SER A 44 63.957 10.769 -3.834 1.00 1.00 H new ATOM 0 HB3 SER A 44 65.239 9.612 -3.532 1.00 1.00 H new ATOM 0 HG SER A 44 62.684 8.689 -2.872 1.00 1.00 H new ATOM 679 N ARG A 45 64.760 12.535 -1.689 1.00 1.00 N ATOM 680 CA ARG A 45 65.695 13.617 -1.381 1.00 1.00 C ATOM 681 C ARG A 45 65.984 13.678 0.118 1.00 1.00 C ATOM 682 O ARG A 45 67.145 13.725 0.532 1.00 1.00 O ATOM 683 CB ARG A 45 65.112 14.954 -1.841 1.00 1.00 C ATOM 684 CG ARG A 45 65.133 15.021 -3.369 1.00 1.00 C ATOM 685 CD ARG A 45 64.500 16.334 -3.832 1.00 1.00 C ATOM 686 NE ARG A 45 64.527 16.423 -5.288 1.00 1.00 N ATOM 687 CZ ARG A 45 63.935 17.426 -5.927 1.00 1.00 C ATOM 688 NH1 ARG A 45 63.316 18.355 -5.251 1.00 1.00 N ATOM 689 NH2 ARG A 45 63.973 17.483 -7.230 1.00 1.00 N ATOM 0 H ARG A 45 63.880 12.823 -2.117 1.00 1.00 H new ATOM 0 HA ARG A 45 66.628 13.421 -1.909 1.00 1.00 H new ATOM 0 HB2 ARG A 45 64.091 15.063 -1.476 1.00 1.00 H new ATOM 0 HB3 ARG A 45 65.690 15.778 -1.422 1.00 1.00 H new ATOM 0 HG2 ARG A 45 66.158 14.952 -3.732 1.00 1.00 H new ATOM 0 HG3 ARG A 45 64.588 14.175 -3.788 1.00 1.00 H new ATOM 0 HD2 ARG A 45 63.472 16.395 -3.476 1.00 1.00 H new ATOM 0 HD3 ARG A 45 65.038 17.177 -3.399 1.00 1.00 H new ATOM 0 HE ARG A 45 65.009 15.702 -5.825 1.00 1.00 H new ATOM 0 HH11 ARG A 45 63.287 18.311 -4.232 1.00 1.00 H new ATOM 0 HH12 ARG A 45 62.861 19.125 -5.741 1.00 1.00 H new ATOM 0 HH21 ARG A 45 64.457 16.757 -7.758 1.00 1.00 H new ATOM 0 HH22 ARG A 45 63.518 18.253 -7.720 1.00 1.00 H new ATOM 703 N PHE A 46 64.932 13.675 0.929 1.00 1.00 N ATOM 704 CA PHE A 46 65.083 13.729 2.379 1.00 1.00 C ATOM 705 C PHE A 46 65.745 12.461 2.909 1.00 1.00 C ATOM 706 O PHE A 46 66.583 12.512 3.808 1.00 1.00 O ATOM 707 CB PHE A 46 63.715 13.904 3.039 1.00 1.00 C ATOM 708 CG PHE A 46 63.176 15.279 2.723 1.00 1.00 C ATOM 709 CD1 PHE A 46 63.532 16.370 3.524 1.00 1.00 C ATOM 710 CD2 PHE A 46 62.322 15.462 1.629 1.00 1.00 C ATOM 711 CE1 PHE A 46 63.033 17.645 3.233 1.00 1.00 C ATOM 712 CE2 PHE A 46 61.822 16.738 1.337 1.00 1.00 C ATOM 713 CZ PHE A 46 62.178 17.829 2.140 1.00 1.00 C ATOM 0 H PHE A 46 63.965 13.636 0.607 1.00 1.00 H new ATOM 0 HA PHE A 46 65.720 14.580 2.621 1.00 1.00 H new ATOM 0 HB2 PHE A 46 63.026 13.140 2.680 1.00 1.00 H new ATOM 0 HB3 PHE A 46 63.801 13.774 4.118 1.00 1.00 H new ATOM 0 HD1 PHE A 46 64.192 16.228 4.367 1.00 1.00 H new ATOM 0 HD2 PHE A 46 62.049 14.620 1.010 1.00 1.00 H new ATOM 0 HE1 PHE A 46 63.308 18.487 3.852 1.00 1.00 H new ATOM 0 HE2 PHE A 46 61.163 16.880 0.493 1.00 1.00 H new ATOM 0 HZ PHE A 46 61.793 18.813 1.916 1.00 1.00 H new ATOM 723 N TRP A 47 65.349 11.326 2.347 1.00 1.00 N ATOM 724 CA TRP A 47 65.889 10.037 2.766 1.00 1.00 C ATOM 725 C TRP A 47 67.391 9.948 2.514 1.00 1.00 C ATOM 726 O TRP A 47 68.140 9.438 3.348 1.00 1.00 O ATOM 727 CB TRP A 47 65.180 8.908 2.017 1.00 1.00 C ATOM 728 CG TRP A 47 65.875 7.613 2.294 1.00 1.00 C ATOM 729 CD1 TRP A 47 65.609 6.797 3.339 1.00 1.00 C ATOM 730 CD2 TRP A 47 66.942 6.972 1.536 1.00 1.00 C ATOM 731 NE1 TRP A 47 66.446 5.697 3.272 1.00 1.00 N ATOM 732 CE2 TRP A 47 67.286 5.760 2.178 1.00 1.00 C ATOM 733 CE3 TRP A 47 67.638 7.324 0.365 1.00 1.00 C ATOM 734 CZ2 TRP A 47 68.284 4.924 1.676 1.00 1.00 C ATOM 735 CZ3 TRP A 47 68.643 6.485 -0.142 1.00 1.00 C ATOM 736 CH2 TRP A 47 68.966 5.288 0.512 1.00 1.00 C ATOM 0 H TRP A 47 64.656 11.271 1.600 1.00 1.00 H new ATOM 0 HA TRP A 47 65.717 9.938 3.838 1.00 1.00 H new ATOM 0 HB2 TRP A 47 64.138 8.848 2.330 1.00 1.00 H new ATOM 0 HB3 TRP A 47 65.180 9.111 0.946 1.00 1.00 H new ATOM 0 HD1 TRP A 47 64.865 6.975 4.101 1.00 1.00 H new ATOM 0 HE1 TRP A 47 66.443 4.933 3.948 1.00 1.00 H new ATOM 0 HE3 TRP A 47 67.398 8.244 -0.146 1.00 1.00 H new ATOM 0 HZ2 TRP A 47 68.528 4.002 2.183 1.00 1.00 H new ATOM 0 HZ3 TRP A 47 69.171 6.764 -1.042 1.00 1.00 H new ATOM 0 HH2 TRP A 47 69.741 4.648 0.117 1.00 1.00 H new ATOM 747 N ASN A 48 67.825 10.446 1.360 1.00 1.00 N ATOM 748 CA ASN A 48 69.240 10.417 1.012 1.00 1.00 C ATOM 749 C ASN A 48 70.049 11.261 1.991 1.00 1.00 C ATOM 750 O ASN A 48 71.142 10.875 2.405 1.00 1.00 O ATOM 751 CB ASN A 48 69.441 10.948 -0.410 1.00 1.00 C ATOM 752 CG ASN A 48 70.921 10.931 -0.770 1.00 1.00 C ATOM 753 OD1 ASN A 48 71.647 10.020 -0.372 1.00 1.00 O ATOM 754 ND2 ASN A 48 71.415 11.889 -1.507 1.00 1.00 N ATOM 0 H ASN A 48 67.222 10.871 0.656 1.00 1.00 H new ATOM 0 HA ASN A 48 69.587 9.385 1.066 1.00 1.00 H new ATOM 0 HB2 ASN A 48 68.880 10.338 -1.117 1.00 1.00 H new ATOM 0 HB3 ASN A 48 69.052 11.963 -0.486 1.00 1.00 H new ATOM 0 HD21 ASN A 48 72.405 11.884 -1.754 1.00 1.00 H new ATOM 0 HD22 ASN A 48 70.811 12.643 -1.836 1.00 1.00 H new