USER MOD reduce.3.24.130724 H: found=0, std=0, add=340, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 333 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 Set 1.1: A 45 CYS SG : rot 173:sc= 1.57 USER MOD Set 1.2: A 48 CYS SG : rot -35:sc= -0.695 USER MOD Set 1.3: A 50 HIS : no HD1:sc= -0.469 X(o=1.3,f=1) USER MOD Set 1.4: A 67 CYS SG : rot -123:sc= 0.559 USER MOD Set 1.5: A 70 CYS SG : rot 93:sc= 0.283 USER MOD Set 2.1: A 28 CYS SG : rot -165:sc= -1.67! USER MOD Set 2.2: A 31 CYS SG : rot 162:sc= -4.24 USER MOD Set 2.3: A 53 CYS SG : rot 180:sc= 0.717 USER MOD Set 2.4: A 56 CYS SG : rot 82:sc= -1.02 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= -4.28! C(o=-4.3!,f=-5.3!) USER MOD Single : A 34 SER OG : rot 47:sc= 0.587 USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 41 LYS NZ :NH3+ 161:sc= -0.353 (180deg=-0.967) USER MOD Single : A 42 THR OG1 : rot 180:sc= 0 USER MOD Single : A 43 ASN :FLIP amide:sc= -3.79 F(o=-7.5!,f=-3.8) USER MOD Single : A 44 THR OG1 : rot 60:sc= 1.16 USER MOD Single : A 49 ASN : amide:sc= -0.0856 K(o=-0.086,f=-1.7!) USER MOD Single : A 59 GLN :FLIP amide:sc= -0.503 F(o=-1.7,f=-0.5) USER MOD Single : A 64 THR OG1 : rot -30:sc= 0.0707 USER MOD Single : A 68 LYS NZ :NH3+ -155:sc= -0.903 (180deg=-1.77!) USER MOD Single : A 71 SER OG : rot -160:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 365 N ARG A 26 -7.164 -11.063 -2.296 1.00 0.00 N ATOM 366 CA ARG A 26 -6.540 -9.751 -2.412 1.00 0.00 C ATOM 367 C ARG A 26 -6.605 -8.998 -1.086 1.00 0.00 C ATOM 368 O ARG A 26 -7.588 -8.317 -0.793 1.00 0.00 O ATOM 369 CB ARG A 26 -7.224 -8.933 -3.509 1.00 0.00 C ATOM 370 CG ARG A 26 -7.262 -9.633 -4.857 1.00 0.00 C ATOM 371 CD ARG A 26 -5.916 -9.559 -5.562 1.00 0.00 C ATOM 372 NE ARG A 26 -5.766 -10.607 -6.568 1.00 0.00 N ATOM 373 CZ ARG A 26 -4.598 -10.963 -7.090 1.00 0.00 C ATOM 374 NH1 ARG A 26 -3.483 -10.358 -6.703 1.00 0.00 N ATOM 375 NH2 ARG A 26 -4.543 -11.927 -8.001 1.00 0.00 N ATOM 0 HA ARG A 26 -5.493 -9.897 -2.676 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -8.244 -8.706 -3.198 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -6.704 -7.981 -3.618 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -7.544 -10.677 -4.718 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -8.028 -9.176 -5.484 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -5.808 -8.583 -6.036 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -5.116 -9.646 -4.826 1.00 0.00 H new ATOM 0 HE ARG A 26 -6.604 -11.092 -6.887 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -3.521 -9.617 -6.003 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -2.587 -10.633 -7.106 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -5.398 -12.395 -8.301 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -3.645 -12.200 -8.401 1.00 0.00 H new ATOM 389 N THR A 27 -5.551 -9.127 -0.286 1.00 0.00 N ATOM 390 CA THR A 27 -5.488 -8.461 1.009 1.00 0.00 C ATOM 391 C THR A 27 -4.181 -7.694 1.170 1.00 0.00 C ATOM 392 O THR A 27 -3.200 -7.966 0.477 1.00 0.00 O ATOM 393 CB THR A 27 -5.626 -9.469 2.165 1.00 0.00 C ATOM 394 OG1 THR A 27 -4.971 -10.696 1.826 1.00 0.00 O ATOM 395 CG2 THR A 27 -7.090 -9.738 2.477 1.00 0.00 C ATOM 0 H THR A 27 -4.729 -9.687 -0.513 1.00 0.00 H new ATOM 0 HA THR A 27 -6.322 -7.761 1.046 1.00 0.00 H new ATOM 0 HB THR A 27 -5.156 -9.040 3.050 1.00 0.00 H new ATOM 0 HG1 THR A 27 -5.062 -11.331 2.567 1.00 0.00 H new ATOM 0 HG21 THR A 27 -7.162 -10.453 3.297 1.00 0.00 H new ATOM 0 HG22 THR A 27 -7.578 -8.807 2.764 1.00 0.00 H new ATOM 0 HG23 THR A 27 -7.581 -10.148 1.594 1.00 0.00 H new ATOM 403 N CYS A 28 -4.172 -6.735 2.090 1.00 0.00 N ATOM 404 CA CYS A 28 -2.984 -5.929 2.344 1.00 0.00 C ATOM 405 C CYS A 28 -1.878 -6.773 2.970 1.00 0.00 C ATOM 406 O CYS A 28 -2.144 -7.673 3.765 1.00 0.00 O ATOM 407 CB CYS A 28 -3.327 -4.754 3.262 1.00 0.00 C ATOM 408 SG CYS A 28 -1.969 -3.558 3.477 1.00 0.00 S ATOM 0 H CYS A 28 -4.975 -6.497 2.672 1.00 0.00 H new ATOM 0 HA CYS A 28 -2.626 -5.543 1.390 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -4.195 -4.233 2.859 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -3.614 -5.142 4.239 1.00 0.00 H new ATOM 0 HG CYS A 28 -2.229 -2.783 4.488 1.00 0.00 H new ATOM 413 N ALA A 29 -0.635 -6.473 2.605 1.00 0.00 N ATOM 414 CA ALA A 29 0.512 -7.202 3.132 1.00 0.00 C ATOM 415 C ALA A 29 1.061 -6.528 4.385 1.00 0.00 C ATOM 416 O ALA A 29 2.149 -6.863 4.855 1.00 0.00 O ATOM 417 CB ALA A 29 1.598 -7.315 2.073 1.00 0.00 C ATOM 0 H ALA A 29 -0.397 -5.731 1.947 1.00 0.00 H new ATOM 0 HA ALA A 29 0.181 -8.204 3.405 1.00 0.00 H new ATOM 0 HB1 ALA A 29 2.448 -7.862 2.481 1.00 0.00 H new ATOM 0 HB2 ALA A 29 1.207 -7.847 1.206 1.00 0.00 H new ATOM 0 HB3 ALA A 29 1.918 -6.317 1.773 1.00 0.00 H new ATOM 423 N ARG A 30 0.303 -5.578 4.922 1.00 0.00 N ATOM 424 CA ARG A 30 0.715 -4.857 6.120 1.00 0.00 C ATOM 425 C ARG A 30 -0.401 -4.849 7.161 1.00 0.00 C ATOM 426 O ARG A 30 -0.147 -4.980 8.359 1.00 0.00 O ATOM 427 CB ARG A 30 1.107 -3.421 5.766 1.00 0.00 C ATOM 428 CG ARG A 30 2.078 -3.324 4.601 1.00 0.00 C ATOM 429 CD ARG A 30 3.507 -3.597 5.043 1.00 0.00 C ATOM 430 NE ARG A 30 3.839 -5.017 4.977 1.00 0.00 N ATOM 431 CZ ARG A 30 4.271 -5.621 3.875 1.00 0.00 C ATOM 432 NH1 ARG A 30 4.423 -4.930 2.753 1.00 0.00 N ATOM 433 NH2 ARG A 30 4.552 -6.917 3.894 1.00 0.00 N ATOM 0 H ARG A 30 -0.600 -5.290 4.546 1.00 0.00 H new ATOM 0 HA ARG A 30 1.579 -5.369 6.543 1.00 0.00 H new ATOM 0 HB2 ARG A 30 0.206 -2.856 5.525 1.00 0.00 H new ATOM 0 HB3 ARG A 30 1.554 -2.949 6.641 1.00 0.00 H new ATOM 0 HG2 ARG A 30 1.793 -4.037 3.828 1.00 0.00 H new ATOM 0 HG3 ARG A 30 2.017 -2.331 4.157 1.00 0.00 H new ATOM 0 HD2 ARG A 30 4.195 -3.034 4.412 1.00 0.00 H new ATOM 0 HD3 ARG A 30 3.645 -3.240 6.063 1.00 0.00 H new ATOM 0 HE ARG A 30 3.734 -5.576 5.823 1.00 0.00 H new ATOM 0 HH11 ARG A 30 4.208 -3.933 2.735 1.00 0.00 H new ATOM 0 HH12 ARG A 30 4.755 -5.396 1.908 1.00 0.00 H new ATOM 0 HH21 ARG A 30 4.437 -7.451 4.755 1.00 0.00 H new ATOM 0 HH22 ARG A 30 4.883 -7.379 3.047 1.00 0.00 H new ATOM 447 N CYS A 31 -1.636 -4.695 6.696 1.00 0.00 N ATOM 448 CA CYS A 31 -2.791 -4.669 7.585 1.00 0.00 C ATOM 449 C CYS A 31 -3.706 -5.862 7.324 1.00 0.00 C ATOM 450 O CYS A 31 -4.604 -6.151 8.113 1.00 0.00 O ATOM 451 CB CYS A 31 -3.570 -3.365 7.405 1.00 0.00 C ATOM 452 SG CYS A 31 -4.430 -3.227 5.805 1.00 0.00 S ATOM 0 H CYS A 31 -1.863 -4.586 5.707 1.00 0.00 H new ATOM 0 HA CYS A 31 -2.429 -4.729 8.611 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -4.302 -3.278 8.208 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -2.882 -2.526 7.509 1.00 0.00 H new ATOM 0 HG CYS A 31 -5.346 -2.308 5.883 1.00 0.00 H new ATOM 457 N GLN A 32 -3.470 -6.548 6.210 1.00 0.00 N ATOM 458 CA GLN A 32 -4.273 -7.709 5.845 1.00 0.00 C ATOM 459 C GLN A 32 -5.759 -7.366 5.850 1.00 0.00 C ATOM 460 O GLN A 32 -6.575 -8.113 6.388 1.00 0.00 O ATOM 461 CB GLN A 32 -4.001 -8.867 6.806 1.00 0.00 C ATOM 462 CG GLN A 32 -2.591 -9.426 6.703 1.00 0.00 C ATOM 463 CD GLN A 32 -1.527 -8.364 6.904 1.00 0.00 C ATOM 464 OE1 GLN A 32 -0.655 -8.176 6.055 1.00 0.00 O ATOM 465 NE2 GLN A 32 -1.593 -7.664 8.030 1.00 0.00 N ATOM 0 H GLN A 32 -2.730 -6.320 5.546 1.00 0.00 H new ATOM 0 HA GLN A 32 -3.992 -8.011 4.836 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -4.175 -8.529 7.827 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -4.715 -9.667 6.609 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -2.460 -10.212 7.447 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -2.458 -9.888 5.725 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -2.333 -7.854 8.706 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -0.904 -6.936 8.219 1.00 0.00 H new ATOM 474 N GLU A 33 -6.101 -6.232 5.247 1.00 0.00 N ATOM 475 CA GLU A 33 -7.490 -5.790 5.184 1.00 0.00 C ATOM 476 C GLU A 33 -8.115 -6.153 3.840 1.00 0.00 C ATOM 477 O GLU A 33 -7.411 -6.442 2.873 1.00 0.00 O ATOM 478 CB GLU A 33 -7.579 -4.280 5.410 1.00 0.00 C ATOM 479 CG GLU A 33 -7.420 -3.871 6.864 1.00 0.00 C ATOM 480 CD GLU A 33 -7.583 -2.378 7.072 1.00 0.00 C ATOM 481 OE1 GLU A 33 -8.729 -1.928 7.279 1.00 0.00 O ATOM 482 OE2 GLU A 33 -6.563 -1.658 7.027 1.00 0.00 O ATOM 0 H GLU A 33 -5.437 -5.603 4.796 1.00 0.00 H new ATOM 0 HA GLU A 33 -8.043 -6.300 5.972 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -6.809 -3.787 4.817 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -8.542 -3.923 5.044 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -8.156 -4.401 7.469 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -6.436 -4.178 7.218 1.00 0.00 H new ATOM 489 N SER A 34 -9.444 -6.136 3.789 1.00 0.00 N ATOM 490 CA SER A 34 -10.165 -6.467 2.566 1.00 0.00 C ATOM 491 C SER A 34 -10.043 -5.343 1.542 1.00 0.00 C ATOM 492 O SER A 34 -10.711 -4.314 1.649 1.00 0.00 O ATOM 493 CB SER A 34 -11.640 -6.733 2.875 1.00 0.00 C ATOM 494 OG SER A 34 -12.228 -5.628 3.540 1.00 0.00 O ATOM 0 H SER A 34 -10.042 -5.897 4.580 1.00 0.00 H new ATOM 0 HA SER A 34 -9.721 -7.369 2.144 1.00 0.00 H new ATOM 0 HB2 SER A 34 -12.179 -6.933 1.949 1.00 0.00 H new ATOM 0 HB3 SER A 34 -11.730 -7.625 3.495 1.00 0.00 H new ATOM 0 HG SER A 34 -11.979 -4.799 3.080 1.00 0.00 H new ATOM 500 N LEU A 35 -9.185 -5.547 0.549 1.00 0.00 N ATOM 501 CA LEU A 35 -8.973 -4.551 -0.497 1.00 0.00 C ATOM 502 C LEU A 35 -10.080 -4.618 -1.544 1.00 0.00 C ATOM 503 O LEU A 35 -9.826 -4.479 -2.740 1.00 0.00 O ATOM 504 CB LEU A 35 -7.612 -4.763 -1.162 1.00 0.00 C ATOM 505 CG LEU A 35 -6.393 -4.657 -0.245 1.00 0.00 C ATOM 506 CD1 LEU A 35 -5.182 -5.314 -0.889 1.00 0.00 C ATOM 507 CD2 LEU A 35 -6.099 -3.200 0.085 1.00 0.00 C ATOM 0 H LEU A 35 -8.624 -6.393 0.445 1.00 0.00 H new ATOM 0 HA LEU A 35 -8.994 -3.564 -0.035 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -7.607 -5.749 -1.627 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -7.504 -4.032 -1.963 1.00 0.00 H new ATOM 0 HG LEU A 35 -6.614 -5.182 0.684 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -4.324 -5.229 -0.222 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -5.395 -6.367 -1.074 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -4.958 -4.818 -1.833 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -5.228 -3.143 0.738 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -5.898 -2.652 -0.835 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -6.960 -2.760 0.589 1.00 0.00 H new ATOM 519 N GLY A 36 -11.310 -4.829 -1.086 1.00 0.00 N ATOM 520 CA GLY A 36 -12.438 -4.908 -1.996 1.00 0.00 C ATOM 521 C GLY A 36 -12.615 -3.642 -2.810 1.00 0.00 C ATOM 522 O GLY A 36 -12.331 -3.622 -4.008 1.00 0.00 O ATOM 0 H GLY A 36 -11.546 -4.947 -0.101 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -12.299 -5.753 -2.670 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -13.347 -5.101 -1.427 1.00 0.00 H new ATOM 526 N ARG A 37 -13.088 -2.584 -2.161 1.00 0.00 N ATOM 527 CA ARG A 37 -13.305 -1.309 -2.833 1.00 0.00 C ATOM 528 C ARG A 37 -12.036 -0.844 -3.541 1.00 0.00 C ATOM 529 O ARG A 37 -12.095 -0.253 -4.620 1.00 0.00 O ATOM 530 CB ARG A 37 -13.759 -0.248 -1.828 1.00 0.00 C ATOM 531 CG ARG A 37 -14.481 0.927 -2.467 1.00 0.00 C ATOM 532 CD ARG A 37 -15.347 1.664 -1.458 1.00 0.00 C ATOM 533 NE ARG A 37 -15.811 2.951 -1.971 1.00 0.00 N ATOM 534 CZ ARG A 37 -16.865 3.087 -2.767 1.00 0.00 C ATOM 535 NH1 ARG A 37 -17.562 2.023 -3.139 1.00 0.00 N ATOM 536 NH2 ARG A 37 -17.225 4.292 -3.192 1.00 0.00 N ATOM 0 H ARG A 37 -13.329 -2.584 -1.170 1.00 0.00 H new ATOM 0 HA ARG A 37 -14.086 -1.450 -3.580 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -14.418 -0.713 -1.094 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -12.889 0.122 -1.286 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -13.751 1.615 -2.893 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -15.102 0.571 -3.289 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -16.207 1.046 -1.198 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -14.780 1.823 -0.541 1.00 0.00 H new ATOM 0 HE ARG A 37 -15.297 3.791 -1.703 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -17.289 1.095 -2.814 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -18.371 2.132 -3.751 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -16.692 5.114 -2.907 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -18.035 4.396 -3.803 1.00 0.00 H new ATOM 550 N LEU A 38 -10.890 -1.114 -2.927 1.00 0.00 N ATOM 551 CA LEU A 38 -9.605 -0.723 -3.497 1.00 0.00 C ATOM 552 C LEU A 38 -9.287 -1.548 -4.740 1.00 0.00 C ATOM 553 O LEU A 38 -10.060 -2.423 -5.131 1.00 0.00 O ATOM 554 CB LEU A 38 -8.492 -0.890 -2.461 1.00 0.00 C ATOM 555 CG LEU A 38 -8.379 0.217 -1.412 1.00 0.00 C ATOM 556 CD1 LEU A 38 -7.615 -0.278 -0.194 1.00 0.00 C ATOM 557 CD2 LEU A 38 -7.704 1.445 -2.005 1.00 0.00 C ATOM 0 H LEU A 38 -10.824 -1.602 -2.034 1.00 0.00 H new ATOM 0 HA LEU A 38 -9.668 0.326 -3.786 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -8.643 -1.838 -1.945 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -7.541 -0.962 -2.988 1.00 0.00 H new ATOM 0 HG LEU A 38 -9.384 0.496 -1.095 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -7.545 0.523 0.542 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -8.139 -1.128 0.244 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -6.613 -0.585 -0.493 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -7.632 2.223 -1.245 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -6.704 1.180 -2.349 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -8.292 1.813 -2.846 1.00 0.00 H new ATOM 569 N SER A 39 -8.143 -1.266 -5.355 1.00 0.00 N ATOM 570 CA SER A 39 -7.724 -1.981 -6.554 1.00 0.00 C ATOM 571 C SER A 39 -6.257 -2.390 -6.458 1.00 0.00 C ATOM 572 O SER A 39 -5.360 -1.555 -6.335 1.00 0.00 O ATOM 573 CB SER A 39 -7.942 -1.113 -7.795 1.00 0.00 C ATOM 574 OG SER A 39 -9.275 -1.219 -8.264 1.00 0.00 O ATOM 0 H SER A 39 -7.490 -0.547 -5.043 1.00 0.00 H new ATOM 0 HA SER A 39 -8.331 -2.883 -6.639 1.00 0.00 H new ATOM 0 HB2 SER A 39 -7.718 -0.073 -7.559 1.00 0.00 H new ATOM 0 HB3 SER A 39 -7.251 -1.417 -8.581 1.00 0.00 H new ATOM 0 HG SER A 39 -9.389 -0.654 -9.056 1.00 0.00 H new ATOM 580 N PRO A 40 -6.005 -3.706 -6.514 1.00 0.00 N ATOM 581 CA PRO A 40 -4.649 -4.257 -6.435 1.00 0.00 C ATOM 582 C PRO A 40 -3.824 -3.947 -7.679 1.00 0.00 C ATOM 583 O PRO A 40 -2.596 -3.893 -7.625 1.00 0.00 O ATOM 584 CB PRO A 40 -4.885 -5.764 -6.312 1.00 0.00 C ATOM 585 CG PRO A 40 -6.215 -5.992 -6.943 1.00 0.00 C ATOM 586 CD PRO A 40 -7.026 -4.758 -6.659 1.00 0.00 C ATOM 0 HA PRO A 40 -4.084 -3.831 -5.606 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -4.104 -6.330 -6.820 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -4.882 -6.081 -5.269 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -6.115 -6.155 -8.016 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -6.696 -6.879 -6.530 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -7.719 -4.537 -7.471 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -7.622 -4.868 -5.753 1.00 0.00 H new ATOM 594 N LYS A 41 -4.508 -3.743 -8.801 1.00 0.00 N ATOM 595 CA LYS A 41 -3.839 -3.436 -10.059 1.00 0.00 C ATOM 596 C LYS A 41 -2.829 -2.308 -9.878 1.00 0.00 C ATOM 597 O LYS A 41 -1.718 -2.364 -10.406 1.00 0.00 O ATOM 598 CB LYS A 41 -4.867 -3.049 -11.125 1.00 0.00 C ATOM 599 CG LYS A 41 -5.354 -4.223 -11.955 1.00 0.00 C ATOM 600 CD LYS A 41 -4.498 -4.424 -13.195 1.00 0.00 C ATOM 601 CE LYS A 41 -5.043 -3.642 -14.381 1.00 0.00 C ATOM 602 NZ LYS A 41 -4.680 -2.200 -14.308 1.00 0.00 N ATOM 0 H LYS A 41 -5.525 -3.785 -8.864 1.00 0.00 H new ATOM 0 HA LYS A 41 -3.305 -4.328 -10.385 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -5.722 -2.579 -10.639 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -4.427 -2.304 -11.788 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -5.337 -5.129 -11.350 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -6.390 -4.056 -12.250 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -3.476 -4.108 -12.988 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -4.459 -5.485 -13.444 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -4.655 -4.068 -15.306 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -6.128 -3.742 -14.415 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -4.775 -1.770 -15.250 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -5.314 -1.716 -13.641 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -3.697 -2.106 -13.982 1.00 0.00 H new ATOM 616 N THR A 42 -3.221 -1.283 -9.127 1.00 0.00 N ATOM 617 CA THR A 42 -2.350 -0.142 -8.876 1.00 0.00 C ATOM 618 C THR A 42 -1.833 -0.150 -7.441 1.00 0.00 C ATOM 619 O THR A 42 -0.798 0.444 -7.142 1.00 0.00 O ATOM 620 CB THR A 42 -3.078 1.189 -9.139 1.00 0.00 C ATOM 621 OG1 THR A 42 -4.232 1.291 -8.298 1.00 0.00 O ATOM 622 CG2 THR A 42 -3.496 1.298 -10.598 1.00 0.00 C ATOM 0 H THR A 42 -4.137 -1.220 -8.682 1.00 0.00 H new ATOM 0 HA THR A 42 -1.509 -0.230 -9.563 1.00 0.00 H new ATOM 0 HB THR A 42 -2.391 2.004 -8.912 1.00 0.00 H new ATOM 0 HG1 THR A 42 -4.688 2.141 -8.470 1.00 0.00 H new ATOM 0 HG21 THR A 42 -4.008 2.246 -10.760 1.00 0.00 H new ATOM 0 HG22 THR A 42 -2.612 1.250 -11.234 1.00 0.00 H new ATOM 0 HG23 THR A 42 -4.167 0.476 -10.847 1.00 0.00 H new ATOM 630 N ASN A 43 -2.560 -0.828 -6.559 1.00 0.00 N ATOM 631 CA ASN A 43 -2.174 -0.913 -5.155 1.00 0.00 C ATOM 632 C ASN A 43 -1.068 -1.945 -4.957 1.00 0.00 C ATOM 633 O ASN A 43 -1.093 -2.725 -4.004 1.00 0.00 O ATOM 634 CB ASN A 43 -3.385 -1.275 -4.293 1.00 0.00 C ATOM 635 CG ASN A 43 -4.334 -0.107 -4.109 1.00 0.00 C ATOM 636 OD1 ASN A 43 -5.428 -0.340 -3.393 1.00 0.00 O flip ATOM 637 ND2 ASN A 43 -4.085 0.993 -4.603 1.00 0.00 N flip ATOM 0 H ASN A 43 -3.419 -1.326 -6.791 1.00 0.00 H new ATOM 0 HA ASN A 43 -1.796 0.062 -4.848 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -3.920 -2.105 -4.754 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -3.043 -1.619 -3.317 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -3.232 1.127 -5.146 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -4.732 1.770 -4.469 1.00 0.00 H new ATOM 644 N THR A 44 -0.095 -1.943 -5.864 1.00 0.00 N ATOM 645 CA THR A 44 1.020 -2.879 -5.790 1.00 0.00 C ATOM 646 C THR A 44 2.332 -2.150 -5.526 1.00 0.00 C ATOM 647 O THR A 44 2.796 -1.364 -6.354 1.00 0.00 O ATOM 648 CB THR A 44 1.153 -3.698 -7.088 1.00 0.00 C ATOM 649 OG1 THR A 44 -0.048 -4.441 -7.324 1.00 0.00 O ATOM 650 CG2 THR A 44 2.337 -4.651 -7.007 1.00 0.00 C ATOM 0 H THR A 44 -0.057 -1.304 -6.658 1.00 0.00 H new ATOM 0 HA THR A 44 0.810 -3.556 -4.962 1.00 0.00 H new ATOM 0 HB THR A 44 1.319 -3.006 -7.913 1.00 0.00 H new ATOM 0 HG1 THR A 44 -0.805 -3.823 -7.402 1.00 0.00 H new ATOM 0 HG21 THR A 44 2.411 -5.219 -7.935 1.00 0.00 H new ATOM 0 HG22 THR A 44 3.254 -4.081 -6.856 1.00 0.00 H new ATOM 0 HG23 THR A 44 2.195 -5.337 -6.172 1.00 0.00 H new ATOM 658 N CYS A 45 2.928 -2.414 -4.368 1.00 0.00 N ATOM 659 CA CYS A 45 4.188 -1.784 -3.994 1.00 0.00 C ATOM 660 C CYS A 45 5.284 -2.117 -5.003 1.00 0.00 C ATOM 661 O CYS A 45 5.706 -3.268 -5.119 1.00 0.00 O ATOM 662 CB CYS A 45 4.613 -2.235 -2.595 1.00 0.00 C ATOM 663 SG CYS A 45 6.290 -1.704 -2.120 1.00 0.00 S ATOM 0 H CYS A 45 2.558 -3.061 -3.672 1.00 0.00 H new ATOM 0 HA CYS A 45 4.038 -0.704 -3.990 1.00 0.00 H new ATOM 0 HB2 CYS A 45 3.901 -1.846 -1.867 1.00 0.00 H new ATOM 0 HB3 CYS A 45 4.560 -3.322 -2.544 1.00 0.00 H new ATOM 0 HG CYS A 45 6.502 -2.001 -0.872 1.00 0.00 H new ATOM 668 N ARG A 46 5.740 -1.102 -5.730 1.00 0.00 N ATOM 669 CA ARG A 46 6.785 -1.287 -6.729 1.00 0.00 C ATOM 670 C ARG A 46 8.066 -1.810 -6.086 1.00 0.00 C ATOM 671 O ARG A 46 8.943 -2.339 -6.767 1.00 0.00 O ATOM 672 CB ARG A 46 7.067 0.030 -7.454 1.00 0.00 C ATOM 673 CG ARG A 46 5.823 0.685 -8.033 1.00 0.00 C ATOM 674 CD ARG A 46 6.167 1.603 -9.195 1.00 0.00 C ATOM 675 NE ARG A 46 5.219 2.708 -9.319 1.00 0.00 N ATOM 676 CZ ARG A 46 3.990 2.570 -9.804 1.00 0.00 C ATOM 677 NH1 ARG A 46 3.562 1.382 -10.208 1.00 0.00 N ATOM 678 NH2 ARG A 46 3.186 3.622 -9.886 1.00 0.00 N ATOM 0 H ARG A 46 5.402 -0.143 -5.646 1.00 0.00 H new ATOM 0 HA ARG A 46 6.434 -2.024 -7.452 1.00 0.00 H new ATOM 0 HB2 ARG A 46 7.542 0.723 -6.760 1.00 0.00 H new ATOM 0 HB3 ARG A 46 7.779 -0.153 -8.259 1.00 0.00 H new ATOM 0 HG2 ARG A 46 5.128 -0.085 -8.369 1.00 0.00 H new ATOM 0 HG3 ARG A 46 5.315 1.255 -7.255 1.00 0.00 H new ATOM 0 HD2 ARG A 46 7.172 2.001 -9.057 1.00 0.00 H new ATOM 0 HD3 ARG A 46 6.176 1.028 -10.121 1.00 0.00 H new ATOM 0 HE ARG A 46 5.517 3.636 -9.017 1.00 0.00 H new ATOM 0 HH11 ARG A 46 4.177 0.571 -10.147 1.00 0.00 H new ATOM 0 HH12 ARG A 46 2.618 1.279 -10.580 1.00 0.00 H new ATOM 0 HH21 ARG A 46 3.511 4.538 -9.577 1.00 0.00 H new ATOM 0 HH22 ARG A 46 2.243 3.515 -10.259 1.00 0.00 H new ATOM 692 N GLY A 47 8.166 -1.658 -4.769 1.00 0.00 N ATOM 693 CA GLY A 47 9.342 -2.119 -4.056 1.00 0.00 C ATOM 694 C GLY A 47 9.386 -3.629 -3.925 1.00 0.00 C ATOM 695 O GLY A 47 10.280 -4.280 -4.466 1.00 0.00 O ATOM 0 H GLY A 47 7.453 -1.224 -4.183 1.00 0.00 H new ATOM 0 HA2 GLY A 47 10.236 -1.776 -4.577 1.00 0.00 H new ATOM 0 HA3 GLY A 47 9.360 -1.671 -3.063 1.00 0.00 H new ATOM 699 N CYS A 48 8.420 -4.187 -3.203 1.00 0.00 N ATOM 700 CA CYS A 48 8.353 -5.629 -3.000 1.00 0.00 C ATOM 701 C CYS A 48 7.239 -6.245 -3.842 1.00 0.00 C ATOM 702 O CYS A 48 6.766 -7.344 -3.555 1.00 0.00 O ATOM 703 CB CYS A 48 8.124 -5.947 -1.521 1.00 0.00 C ATOM 704 SG CYS A 48 6.745 -5.026 -0.767 1.00 0.00 S ATOM 0 H CYS A 48 7.673 -3.662 -2.749 1.00 0.00 H new ATOM 0 HA CYS A 48 9.304 -6.060 -3.314 1.00 0.00 H new ATOM 0 HB2 CYS A 48 7.934 -7.015 -1.415 1.00 0.00 H new ATOM 0 HB3 CYS A 48 9.038 -5.729 -0.968 1.00 0.00 H new ATOM 0 HG CYS A 48 6.686 -3.834 -1.282 1.00 0.00 H new ATOM 709 N ASN A 49 6.825 -5.528 -4.882 1.00 0.00 N ATOM 710 CA ASN A 49 5.767 -6.004 -5.766 1.00 0.00 C ATOM 711 C ASN A 49 4.702 -6.762 -4.980 1.00 0.00 C ATOM 712 O ASN A 49 4.226 -7.813 -5.411 1.00 0.00 O ATOM 713 CB ASN A 49 6.351 -6.906 -6.855 1.00 0.00 C ATOM 714 CG ASN A 49 6.999 -6.115 -7.975 1.00 0.00 C ATOM 715 OD1 ASN A 49 6.896 -4.889 -8.024 1.00 0.00 O ATOM 716 ND2 ASN A 49 7.669 -6.815 -8.883 1.00 0.00 N ATOM 0 H ASN A 49 7.206 -4.616 -5.133 1.00 0.00 H new ATOM 0 HA ASN A 49 5.301 -5.137 -6.233 1.00 0.00 H new ATOM 0 HB2 ASN A 49 7.089 -7.575 -6.412 1.00 0.00 H new ATOM 0 HB3 ASN A 49 5.560 -7.533 -7.267 1.00 0.00 H new ATOM 0 HD21 ASN A 49 8.124 -6.338 -9.661 1.00 0.00 H new ATOM 0 HD22 ASN A 49 7.728 -7.830 -8.803 1.00 0.00 H new ATOM 723 N HIS A 50 4.330 -6.220 -3.824 1.00 0.00 N ATOM 724 CA HIS A 50 3.319 -6.844 -2.978 1.00 0.00 C ATOM 725 C HIS A 50 1.988 -6.106 -3.087 1.00 0.00 C ATOM 726 O HIS A 50 1.858 -5.149 -3.851 1.00 0.00 O ATOM 727 CB HIS A 50 3.785 -6.866 -1.522 1.00 0.00 C ATOM 728 CG HIS A 50 4.559 -8.096 -1.159 1.00 0.00 C ATOM 729 ND1 HIS A 50 4.226 -9.355 -1.612 1.00 0.00 N ATOM 730 CD2 HIS A 50 5.656 -8.255 -0.383 1.00 0.00 C ATOM 731 CE1 HIS A 50 5.085 -10.236 -1.129 1.00 0.00 C ATOM 732 NE2 HIS A 50 5.963 -9.594 -0.380 1.00 0.00 N ATOM 0 H HIS A 50 4.713 -5.351 -3.452 1.00 0.00 H new ATOM 0 HA HIS A 50 3.176 -7.868 -3.322 1.00 0.00 H new ATOM 0 HB2 HIS A 50 4.404 -5.989 -1.334 1.00 0.00 H new ATOM 0 HB3 HIS A 50 2.915 -6.788 -0.870 1.00 0.00 H new ATOM 0 HD2 HIS A 50 6.191 -7.474 0.137 1.00 0.00 H new ATOM 0 HE1 HIS A 50 5.071 -11.300 -1.315 1.00 0.00 H new ATOM 0 HE2 HIS A 50 6.742 -10.023 0.119 1.00 0.00 H new ATOM 740 N LEU A 51 1.002 -6.557 -2.319 1.00 0.00 N ATOM 741 CA LEU A 51 -0.320 -5.940 -2.330 1.00 0.00 C ATOM 742 C LEU A 51 -0.591 -5.212 -1.018 1.00 0.00 C ATOM 743 O LEU A 51 -0.652 -5.828 0.046 1.00 0.00 O ATOM 744 CB LEU A 51 -1.397 -7.000 -2.570 1.00 0.00 C ATOM 745 CG LEU A 51 -2.840 -6.554 -2.336 1.00 0.00 C ATOM 746 CD1 LEU A 51 -3.184 -5.367 -3.221 1.00 0.00 C ATOM 747 CD2 LEU A 51 -3.802 -7.706 -2.589 1.00 0.00 C ATOM 0 H LEU A 51 1.093 -7.348 -1.681 1.00 0.00 H new ATOM 0 HA LEU A 51 -0.348 -5.212 -3.141 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -1.309 -7.353 -3.598 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -1.191 -7.852 -1.922 1.00 0.00 H new ATOM 0 HG LEU A 51 -2.939 -6.245 -1.295 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -4.215 -5.065 -3.039 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -2.517 -4.536 -2.991 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -3.067 -5.648 -4.268 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -4.825 -7.370 -2.418 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -3.700 -8.046 -3.620 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -3.572 -8.528 -1.911 1.00 0.00 H new ATOM 759 N VAL A 52 -0.756 -3.895 -1.101 1.00 0.00 N ATOM 760 CA VAL A 52 -1.024 -3.082 0.079 1.00 0.00 C ATOM 761 C VAL A 52 -2.033 -1.982 -0.230 1.00 0.00 C ATOM 762 O VAL A 52 -2.083 -1.465 -1.347 1.00 0.00 O ATOM 763 CB VAL A 52 0.266 -2.442 0.625 1.00 0.00 C ATOM 764 CG1 VAL A 52 0.967 -3.391 1.585 1.00 0.00 C ATOM 765 CG2 VAL A 52 1.189 -2.048 -0.518 1.00 0.00 C ATOM 0 H VAL A 52 -0.709 -3.369 -1.974 1.00 0.00 H new ATOM 0 HA VAL A 52 -1.438 -3.749 0.836 1.00 0.00 H new ATOM 0 HB VAL A 52 -0.000 -1.539 1.174 1.00 0.00 H new ATOM 0 HG11 VAL A 52 1.876 -2.922 1.961 1.00 0.00 H new ATOM 0 HG12 VAL A 52 0.304 -3.619 2.420 1.00 0.00 H new ATOM 0 HG13 VAL A 52 1.223 -4.313 1.063 1.00 0.00 H new ATOM 0 HG21 VAL A 52 2.096 -1.597 -0.115 1.00 0.00 H new ATOM 0 HG22 VAL A 52 1.451 -2.934 -1.096 1.00 0.00 H new ATOM 0 HG23 VAL A 52 0.683 -1.330 -1.163 1.00 0.00 H new ATOM 775 N CYS A 53 -2.836 -1.626 0.767 1.00 0.00 N ATOM 776 CA CYS A 53 -3.845 -0.586 0.604 1.00 0.00 C ATOM 777 C CYS A 53 -3.192 0.779 0.409 1.00 0.00 C ATOM 778 O CYS A 53 -1.969 0.909 0.472 1.00 0.00 O ATOM 779 CB CYS A 53 -4.773 -0.551 1.819 1.00 0.00 C ATOM 780 SG CYS A 53 -3.947 -0.078 3.372 1.00 0.00 S ATOM 0 H CYS A 53 -2.807 -2.043 1.697 1.00 0.00 H new ATOM 0 HA CYS A 53 -4.431 -0.819 -0.285 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -5.584 0.150 1.623 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -5.226 -1.534 1.946 1.00 0.00 H new ATOM 0 HG CYS A 53 -4.814 -0.075 4.341 1.00 0.00 H new ATOM 785 N ARG A 54 -4.016 1.795 0.173 1.00 0.00 N ATOM 786 CA ARG A 54 -3.519 3.150 -0.031 1.00 0.00 C ATOM 787 C ARG A 54 -3.236 3.833 1.304 1.00 0.00 C ATOM 788 O ARG A 54 -3.044 5.047 1.363 1.00 0.00 O ATOM 789 CB ARG A 54 -4.532 3.972 -0.831 1.00 0.00 C ATOM 790 CG ARG A 54 -5.792 4.311 -0.053 1.00 0.00 C ATOM 791 CD ARG A 54 -6.325 5.685 -0.426 1.00 0.00 C ATOM 792 NE ARG A 54 -7.266 5.623 -1.542 1.00 0.00 N ATOM 793 CZ ARG A 54 -8.551 5.317 -1.403 1.00 0.00 C ATOM 794 NH1 ARG A 54 -9.046 5.047 -0.203 1.00 0.00 N ATOM 795 NH2 ARG A 54 -9.345 5.281 -2.466 1.00 0.00 N ATOM 0 H ARG A 54 -5.031 1.705 0.118 1.00 0.00 H new ATOM 0 HA ARG A 54 -2.587 3.087 -0.592 1.00 0.00 H new ATOM 0 HB2 ARG A 54 -4.058 4.897 -1.159 1.00 0.00 H new ATOM 0 HB3 ARG A 54 -4.808 3.419 -1.729 1.00 0.00 H new ATOM 0 HG2 ARG A 54 -6.555 3.558 -0.249 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -5.580 4.280 1.016 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -6.817 6.130 0.439 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -5.493 6.337 -0.690 1.00 0.00 H new ATOM 0 HE ARG A 54 -6.917 5.826 -2.479 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -8.440 5.074 0.617 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -10.033 4.812 -0.100 1.00 0.00 H new ATOM 0 HH21 ARG A 54 -8.969 5.488 -3.391 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -10.332 5.046 -2.358 1.00 0.00 H new ATOM 809 N ASP A 55 -3.212 3.044 2.372 1.00 0.00 N ATOM 810 CA ASP A 55 -2.951 3.571 3.706 1.00 0.00 C ATOM 811 C ASP A 55 -1.627 3.044 4.250 1.00 0.00 C ATOM 812 O ASP A 55 -0.967 3.703 5.054 1.00 0.00 O ATOM 813 CB ASP A 55 -4.091 3.200 4.656 1.00 0.00 C ATOM 814 CG ASP A 55 -4.244 4.191 5.793 1.00 0.00 C ATOM 815 OD1 ASP A 55 -4.819 5.275 5.561 1.00 0.00 O ATOM 816 OD2 ASP A 55 -3.788 3.884 6.914 1.00 0.00 O ATOM 0 H ASP A 55 -3.370 2.037 2.340 1.00 0.00 H new ATOM 0 HA ASP A 55 -2.887 4.657 3.634 1.00 0.00 H new ATOM 0 HB2 ASP A 55 -5.024 3.148 4.096 1.00 0.00 H new ATOM 0 HB3 ASP A 55 -3.909 2.207 5.066 1.00 0.00 H new ATOM 821 N CYS A 56 -1.244 1.851 3.807 1.00 0.00 N ATOM 822 CA CYS A 56 0.000 1.234 4.249 1.00 0.00 C ATOM 823 C CYS A 56 1.131 1.525 3.267 1.00 0.00 C ATOM 824 O CYS A 56 2.160 0.848 3.271 1.00 0.00 O ATOM 825 CB CYS A 56 -0.182 -0.278 4.401 1.00 0.00 C ATOM 826 SG CYS A 56 -1.279 -0.761 5.773 1.00 0.00 S ATOM 0 H CYS A 56 -1.778 1.292 3.142 1.00 0.00 H new ATOM 0 HA CYS A 56 0.264 1.661 5.217 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -0.583 -0.680 3.471 1.00 0.00 H new ATOM 0 HB3 CYS A 56 0.795 -0.737 4.552 1.00 0.00 H new ATOM 0 HG CYS A 56 -2.518 -0.678 5.388 1.00 0.00 H new ATOM 831 N ARG A 57 0.933 2.536 2.428 1.00 0.00 N ATOM 832 CA ARG A 57 1.935 2.917 1.440 1.00 0.00 C ATOM 833 C ARG A 57 2.310 4.389 1.585 1.00 0.00 C ATOM 834 O ARG A 57 1.569 5.172 2.179 1.00 0.00 O ATOM 835 CB ARG A 57 1.416 2.648 0.026 1.00 0.00 C ATOM 836 CG ARG A 57 -0.058 2.971 -0.153 1.00 0.00 C ATOM 837 CD ARG A 57 -0.271 4.441 -0.482 1.00 0.00 C ATOM 838 NE ARG A 57 0.431 4.835 -1.701 1.00 0.00 N ATOM 839 CZ ARG A 57 0.164 5.948 -2.375 1.00 0.00 C ATOM 840 NH1 ARG A 57 -0.784 6.772 -1.951 1.00 0.00 N ATOM 841 NH2 ARG A 57 0.846 6.238 -3.475 1.00 0.00 N ATOM 0 H ARG A 57 0.087 3.106 2.413 1.00 0.00 H new ATOM 0 HA ARG A 57 2.827 2.315 1.613 1.00 0.00 H new ATOM 0 HB2 ARG A 57 1.997 3.237 -0.683 1.00 0.00 H new ATOM 0 HB3 ARG A 57 1.582 1.599 -0.219 1.00 0.00 H new ATOM 0 HG2 ARG A 57 -0.472 2.355 -0.951 1.00 0.00 H new ATOM 0 HG3 ARG A 57 -0.600 2.719 0.758 1.00 0.00 H new ATOM 0 HD2 ARG A 57 -1.337 4.636 -0.598 1.00 0.00 H new ATOM 0 HD3 ARG A 57 0.076 5.053 0.350 1.00 0.00 H new ATOM 0 HE ARG A 57 1.166 4.222 -2.054 1.00 0.00 H new ATOM 0 HH11 ARG A 57 -1.310 6.552 -1.105 1.00 0.00 H new ATOM 0 HH12 ARG A 57 -0.987 7.626 -2.470 1.00 0.00 H new ATOM 0 HH21 ARG A 57 1.576 5.606 -3.804 1.00 0.00 H new ATOM 0 HH22 ARG A 57 0.640 7.093 -3.992 1.00 0.00 H new ATOM 855 N ILE A 58 3.464 4.757 1.039 1.00 0.00 N ATOM 856 CA ILE A 58 3.936 6.134 1.107 1.00 0.00 C ATOM 857 C ILE A 58 4.379 6.632 -0.265 1.00 0.00 C ATOM 858 O ILE A 58 5.485 6.336 -0.715 1.00 0.00 O ATOM 859 CB ILE A 58 5.107 6.280 2.096 1.00 0.00 C ATOM 860 CG1 ILE A 58 4.647 5.948 3.517 1.00 0.00 C ATOM 861 CG2 ILE A 58 5.681 7.687 2.034 1.00 0.00 C ATOM 862 CD1 ILE A 58 4.850 4.497 3.894 1.00 0.00 C ATOM 0 H ILE A 58 4.089 4.121 0.545 1.00 0.00 H new ATOM 0 HA ILE A 58 3.098 6.737 1.457 1.00 0.00 H new ATOM 0 HB ILE A 58 5.891 5.577 1.814 1.00 0.00 H new ATOM 0 HG12 ILE A 58 5.189 6.578 4.222 1.00 0.00 H new ATOM 0 HG13 ILE A 58 3.590 6.196 3.616 1.00 0.00 H new ATOM 0 HG21 ILE A 58 6.508 7.774 2.739 1.00 0.00 H new ATOM 0 HG22 ILE A 58 6.041 7.889 1.025 1.00 0.00 H new ATOM 0 HG23 ILE A 58 4.906 8.408 2.293 1.00 0.00 H new ATOM 0 HD11 ILE A 58 4.502 4.334 4.914 1.00 0.00 H new ATOM 0 HD12 ILE A 58 4.285 3.861 3.212 1.00 0.00 H new ATOM 0 HD13 ILE A 58 5.909 4.249 3.828 1.00 0.00 H new ATOM 874 N GLN A 59 3.508 7.390 -0.923 1.00 0.00 N ATOM 875 CA GLN A 59 3.810 7.930 -2.243 1.00 0.00 C ATOM 876 C GLN A 59 5.072 8.786 -2.205 1.00 0.00 C ATOM 877 O GLN A 59 5.340 9.470 -1.218 1.00 0.00 O ATOM 878 CB GLN A 59 2.633 8.759 -2.760 1.00 0.00 C ATOM 879 CG GLN A 59 2.497 10.113 -2.081 1.00 0.00 C ATOM 880 CD GLN A 59 1.801 10.024 -0.737 1.00 0.00 C ATOM 881 OE1 GLN A 59 2.562 9.708 0.304 1.00 0.00 O flip ATOM 882 NE2 GLN A 59 0.593 10.237 -0.636 1.00 0.00 N flip ATOM 0 H GLN A 59 2.588 7.644 -0.564 1.00 0.00 H new ATOM 0 HA GLN A 59 3.981 7.093 -2.920 1.00 0.00 H new ATOM 0 HB2 GLN A 59 2.750 8.910 -3.833 1.00 0.00 H new ATOM 0 HB3 GLN A 59 1.711 8.195 -2.616 1.00 0.00 H new ATOM 0 HG2 GLN A 59 3.487 10.548 -1.945 1.00 0.00 H new ATOM 0 HG3 GLN A 59 1.939 10.787 -2.731 1.00 0.00 H new ATOM 0 HE21 GLN A 59 0.047 10.477 -1.463 1.00 0.00 H new ATOM 0 HE22 GLN A 59 0.138 10.174 0.275 1.00 0.00 H new ATOM 891 N GLU A 60 5.844 8.741 -3.287 1.00 0.00 N ATOM 892 CA GLU A 60 7.079 9.512 -3.376 1.00 0.00 C ATOM 893 C GLU A 60 6.965 10.601 -4.438 1.00 0.00 C ATOM 894 O GLU A 60 5.897 10.815 -5.010 1.00 0.00 O ATOM 895 CB GLU A 60 8.258 8.592 -3.698 1.00 0.00 C ATOM 896 CG GLU A 60 8.718 7.755 -2.516 1.00 0.00 C ATOM 897 CD GLU A 60 10.202 7.445 -2.562 1.00 0.00 C ATOM 898 OE1 GLU A 60 10.701 7.091 -3.651 1.00 0.00 O ATOM 899 OE2 GLU A 60 10.864 7.558 -1.509 1.00 0.00 O ATOM 0 H GLU A 60 5.636 8.180 -4.113 1.00 0.00 H new ATOM 0 HA GLU A 60 7.251 9.987 -2.410 1.00 0.00 H new ATOM 0 HB2 GLU A 60 7.977 7.928 -4.515 1.00 0.00 H new ATOM 0 HB3 GLU A 60 9.093 9.196 -4.051 1.00 0.00 H new ATOM 0 HG2 GLU A 60 8.490 8.284 -1.591 1.00 0.00 H new ATOM 0 HG3 GLU A 60 8.156 6.821 -2.496 1.00 0.00 H new ATOM 938 N THR A 64 6.483 7.310 -7.884 1.00 0.00 N ATOM 939 CA THR A 64 6.418 5.952 -7.361 1.00 0.00 C ATOM 940 C THR A 64 5.944 5.943 -5.912 1.00 0.00 C ATOM 941 O THR A 64 5.626 6.989 -5.347 1.00 0.00 O ATOM 942 CB THR A 64 7.786 5.251 -7.447 1.00 0.00 C ATOM 943 OG1 THR A 64 8.765 5.996 -6.715 1.00 0.00 O ATOM 944 CG2 THR A 64 8.230 5.105 -8.894 1.00 0.00 C ATOM 0 HA THR A 64 5.701 5.410 -7.978 1.00 0.00 H new ATOM 0 HB THR A 64 7.687 4.256 -7.012 1.00 0.00 H new ATOM 0 HG1 THR A 64 8.531 6.948 -6.731 1.00 0.00 H new ATOM 0 HG21 THR A 64 9.199 4.607 -8.929 1.00 0.00 H new ATOM 0 HG22 THR A 64 7.497 4.512 -9.441 1.00 0.00 H new ATOM 0 HG23 THR A 64 8.312 6.091 -9.351 1.00 0.00 H new ATOM 952 N TRP A 65 5.901 4.757 -5.316 1.00 0.00 N ATOM 953 CA TRP A 65 5.467 4.613 -3.931 1.00 0.00 C ATOM 954 C TRP A 65 5.834 3.237 -3.386 1.00 0.00 C ATOM 955 O TRP A 65 5.937 2.268 -4.139 1.00 0.00 O ATOM 956 CB TRP A 65 3.957 4.831 -3.823 1.00 0.00 C ATOM 957 CG TRP A 65 3.152 3.733 -4.449 1.00 0.00 C ATOM 958 CD1 TRP A 65 2.622 3.719 -5.708 1.00 0.00 C ATOM 959 CD2 TRP A 65 2.783 2.489 -3.843 1.00 0.00 C ATOM 960 NE1 TRP A 65 1.947 2.542 -5.921 1.00 0.00 N ATOM 961 CE2 TRP A 65 2.031 1.770 -4.793 1.00 0.00 C ATOM 962 CE3 TRP A 65 3.016 1.912 -2.592 1.00 0.00 C ATOM 963 CZ2 TRP A 65 1.512 0.505 -4.528 1.00 0.00 C ATOM 964 CZ3 TRP A 65 2.500 0.657 -2.331 1.00 0.00 C ATOM 965 CH2 TRP A 65 1.755 -0.036 -3.295 1.00 0.00 C ATOM 0 H TRP A 65 6.161 3.881 -5.770 1.00 0.00 H new ATOM 0 HA TRP A 65 5.980 5.368 -3.335 1.00 0.00 H new ATOM 0 HB2 TRP A 65 3.684 4.918 -2.771 1.00 0.00 H new ATOM 0 HB3 TRP A 65 3.699 5.777 -4.298 1.00 0.00 H new ATOM 0 HD1 TRP A 65 2.719 4.516 -6.430 1.00 0.00 H new ATOM 0 HE1 TRP A 65 1.462 2.285 -6.780 1.00 0.00 H new ATOM 0 HE3 TRP A 65 3.589 2.437 -1.842 1.00 0.00 H new ATOM 0 HZ2 TRP A 65 0.938 -0.030 -5.270 1.00 0.00 H new ATOM 0 HZ3 TRP A 65 2.674 0.202 -1.367 1.00 0.00 H new ATOM 0 HH2 TRP A 65 1.365 -1.016 -3.060 1.00 0.00 H new ATOM 976 N ARG A 66 6.031 3.158 -2.074 1.00 0.00 N ATOM 977 CA ARG A 66 6.389 1.901 -1.429 1.00 0.00 C ATOM 978 C ARG A 66 5.609 1.715 -0.130 1.00 0.00 C ATOM 979 O ARG A 66 5.064 2.672 0.421 1.00 0.00 O ATOM 980 CB ARG A 66 7.891 1.857 -1.145 1.00 0.00 C ATOM 981 CG ARG A 66 8.712 1.292 -2.293 1.00 0.00 C ATOM 982 CD ARG A 66 10.199 1.537 -2.089 1.00 0.00 C ATOM 983 NE ARG A 66 10.586 2.896 -2.460 1.00 0.00 N ATOM 984 CZ ARG A 66 11.660 3.511 -1.979 1.00 0.00 C ATOM 985 NH1 ARG A 66 12.450 2.893 -1.112 1.00 0.00 N ATOM 986 NH2 ARG A 66 11.946 4.748 -2.365 1.00 0.00 N ATOM 0 H ARG A 66 5.949 3.950 -1.437 1.00 0.00 H new ATOM 0 HA ARG A 66 6.131 1.088 -2.108 1.00 0.00 H new ATOM 0 HB2 ARG A 66 8.240 2.865 -0.922 1.00 0.00 H new ATOM 0 HB3 ARG A 66 8.066 1.255 -0.253 1.00 0.00 H new ATOM 0 HG2 ARG A 66 8.527 0.221 -2.381 1.00 0.00 H new ATOM 0 HG3 ARG A 66 8.392 1.749 -3.230 1.00 0.00 H new ATOM 0 HD2 ARG A 66 10.456 1.359 -1.045 1.00 0.00 H new ATOM 0 HD3 ARG A 66 10.769 0.823 -2.683 1.00 0.00 H new ATOM 0 HE ARG A 66 9.999 3.400 -3.125 1.00 0.00 H new ATOM 0 HH11 ARG A 66 12.234 1.942 -0.813 1.00 0.00 H new ATOM 0 HH12 ARG A 66 13.274 3.368 -0.744 1.00 0.00 H new ATOM 0 HH21 ARG A 66 11.341 5.227 -3.032 1.00 0.00 H new ATOM 0 HH22 ARG A 66 12.771 5.220 -1.995 1.00 0.00 H new ATOM 1000 N CYS A 67 5.560 0.478 0.353 1.00 0.00 N ATOM 1001 CA CYS A 67 4.847 0.166 1.585 1.00 0.00 C ATOM 1002 C CYS A 67 5.583 0.731 2.797 1.00 0.00 C ATOM 1003 O CYS A 67 6.789 0.975 2.748 1.00 0.00 O ATOM 1004 CB CYS A 67 4.683 -1.348 1.735 1.00 0.00 C ATOM 1005 SG CYS A 67 6.257 -2.259 1.842 1.00 0.00 S ATOM 0 H CYS A 67 6.006 -0.325 -0.091 1.00 0.00 H new ATOM 0 HA CYS A 67 3.861 0.628 1.532 1.00 0.00 H new ATOM 0 HB2 CYS A 67 4.096 -1.552 2.630 1.00 0.00 H new ATOM 0 HB3 CYS A 67 4.113 -1.727 0.887 1.00 0.00 H new ATOM 0 HG CYS A 67 6.308 -3.150 0.897 1.00 0.00 H new ATOM 1010 N LYS A 68 4.848 0.936 3.885 1.00 0.00 N ATOM 1011 CA LYS A 68 5.429 1.470 5.111 1.00 0.00 C ATOM 1012 C LYS A 68 6.746 0.773 5.439 1.00 0.00 C ATOM 1013 O LYS A 68 7.736 1.422 5.775 1.00 0.00 O ATOM 1014 CB LYS A 68 4.450 1.308 6.276 1.00 0.00 C ATOM 1015 CG LYS A 68 3.073 1.886 5.999 1.00 0.00 C ATOM 1016 CD LYS A 68 2.405 2.372 7.274 1.00 0.00 C ATOM 1017 CE LYS A 68 2.813 3.799 7.609 1.00 0.00 C ATOM 1018 NZ LYS A 68 4.191 3.864 8.172 1.00 0.00 N ATOM 0 H LYS A 68 3.849 0.740 3.943 1.00 0.00 H new ATOM 0 HA LYS A 68 5.629 2.530 4.956 1.00 0.00 H new ATOM 0 HB2 LYS A 68 4.349 0.248 6.510 1.00 0.00 H new ATOM 0 HB3 LYS A 68 4.867 1.792 7.160 1.00 0.00 H new ATOM 0 HG2 LYS A 68 3.160 2.713 5.295 1.00 0.00 H new ATOM 0 HG3 LYS A 68 2.448 1.129 5.526 1.00 0.00 H new ATOM 0 HD2 LYS A 68 1.322 2.319 7.161 1.00 0.00 H new ATOM 0 HD3 LYS A 68 2.672 1.713 8.100 1.00 0.00 H new ATOM 0 HE2 LYS A 68 2.759 4.413 6.710 1.00 0.00 H new ATOM 0 HE3 LYS A 68 2.108 4.220 8.326 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 4.285 4.716 8.761 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 4.369 3.020 8.753 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 4.882 3.902 7.396 1.00 0.00 H new ATOM 1032 N VAL A 69 6.749 -0.552 5.337 1.00 0.00 N ATOM 1033 CA VAL A 69 7.945 -1.338 5.620 1.00 0.00 C ATOM 1034 C VAL A 69 9.082 -0.968 4.674 1.00 0.00 C ATOM 1035 O VAL A 69 10.247 -0.934 5.070 1.00 0.00 O ATOM 1036 CB VAL A 69 7.665 -2.848 5.504 1.00 0.00 C ATOM 1037 CG1 VAL A 69 8.914 -3.649 5.838 1.00 0.00 C ATOM 1038 CG2 VAL A 69 6.508 -3.246 6.408 1.00 0.00 C ATOM 0 H VAL A 69 5.937 -1.104 5.061 1.00 0.00 H new ATOM 0 HA VAL A 69 8.240 -1.109 6.644 1.00 0.00 H new ATOM 0 HB VAL A 69 7.384 -3.070 4.475 1.00 0.00 H new ATOM 0 HG11 VAL A 69 8.698 -4.714 5.751 1.00 0.00 H new ATOM 0 HG12 VAL A 69 9.713 -3.383 5.146 1.00 0.00 H new ATOM 0 HG13 VAL A 69 9.228 -3.425 6.857 1.00 0.00 H new ATOM 0 HG21 VAL A 69 6.324 -4.316 6.313 1.00 0.00 H new ATOM 0 HG22 VAL A 69 6.757 -3.011 7.443 1.00 0.00 H new ATOM 0 HG23 VAL A 69 5.613 -2.697 6.116 1.00 0.00 H new ATOM 1048 N CYS A 70 8.735 -0.691 3.422 1.00 0.00 N ATOM 1049 CA CYS A 70 9.726 -0.323 2.417 1.00 0.00 C ATOM 1050 C CYS A 70 10.186 1.119 2.609 1.00 0.00 C ATOM 1051 O CYS A 70 11.352 1.374 2.910 1.00 0.00 O ATOM 1052 CB CYS A 70 9.148 -0.502 1.012 1.00 0.00 C ATOM 1053 SG CYS A 70 9.338 -2.185 0.339 1.00 0.00 S ATOM 0 H CYS A 70 7.775 -0.714 3.079 1.00 0.00 H new ATOM 0 HA CYS A 70 10.588 -0.980 2.535 1.00 0.00 H new ATOM 0 HB2 CYS A 70 8.088 -0.247 1.031 1.00 0.00 H new ATOM 0 HB3 CYS A 70 9.633 0.204 0.338 1.00 0.00 H new ATOM 0 HG CYS A 70 8.273 -2.882 0.605 1.00 0.00 H new ATOM 1058 N SER A 71 9.261 2.058 2.435 1.00 0.00 N ATOM 1059 CA SER A 71 9.573 3.475 2.585 1.00 0.00 C ATOM 1060 C SER A 71 10.057 3.777 4.000 1.00 0.00 C ATOM 1061 O SER A 71 11.023 4.513 4.194 1.00 0.00 O ATOM 1062 CB SER A 71 8.343 4.325 2.262 1.00 0.00 C ATOM 1063 OG SER A 71 8.720 5.599 1.767 1.00 0.00 O ATOM 0 H SER A 71 8.290 1.863 2.190 1.00 0.00 H new ATOM 0 HA SER A 71 10.372 3.723 1.886 1.00 0.00 H new ATOM 0 HB2 SER A 71 7.726 3.812 1.524 1.00 0.00 H new ATOM 0 HB3 SER A 71 7.734 4.445 3.158 1.00 0.00 H new ATOM 0 HG SER A 71 7.971 6.223 1.866 1.00 0.00 H new