USER MOD reduce.3.24.130724 H: found=0, std=0, add=340, rem=0, adj=16 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 175:sc= 1.12 USER MOD Set 1.2: A 48 CYS SG : rot -37:sc= -2.13 USER MOD Set 1.3: A 50 HIS : no HD1:sc= -1.38 K(o=-1.7,f=0.48) USER MOD Set 1.4: A 67 CYS SG : rot -122:sc= 0.504 USER MOD Set 1.5: A 70 CYS SG : rot 158:sc= 0.148 USER MOD Set 2.1: A 28 CYS SG : rot 141:sc= -0.311 USER MOD Set 2.2: A 31 CYS SG : rot -59:sc= -1.38 USER MOD Set 2.3: A 53 CYS SG : rot 180:sc= -0.575 USER MOD Set 2.4: A 56 CYS SG : rot 82:sc= -1.38 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= -0.141 K(o=-0.14,f=-1.4!) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 THR OG1 : rot 180:sc= 0 USER MOD Single : A 43 ASN : amide:sc= -2.86! C(o=-2.9!,f=-4.2!) USER MOD Single : A 44 THR OG1 : rot 97:sc= 0.855 USER MOD Single : A 49 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 59 GLN : amide:sc= -1.63 K(o=-1.6,f=0.042) USER MOD Single : A 64 THR OG1 : rot -28:sc= 0.0298 USER MOD Single : A 68 LYS NZ :NH3+ 169:sc= 0 (180deg=-0.0463) USER MOD Single : A 71 SER OG : rot -130:sc= -0.96 USER MOD ----------------------------------------------------------------- ATOM 365 N ARG A 26 -7.710 -10.712 -2.047 1.00 0.00 N ATOM 366 CA ARG A 26 -6.984 -9.455 -2.180 1.00 0.00 C ATOM 367 C ARG A 26 -6.947 -8.706 -0.851 1.00 0.00 C ATOM 368 O ARG A 26 -7.870 -7.962 -0.518 1.00 0.00 O ATOM 369 CB ARG A 26 -7.632 -8.579 -3.254 1.00 0.00 C ATOM 370 CG ARG A 26 -7.883 -9.306 -4.565 1.00 0.00 C ATOM 371 CD ARG A 26 -6.579 -9.689 -5.247 1.00 0.00 C ATOM 372 NE ARG A 26 -6.129 -8.663 -6.184 1.00 0.00 N ATOM 373 CZ ARG A 26 -5.244 -8.886 -7.148 1.00 0.00 C ATOM 374 NH1 ARG A 26 -4.716 -10.092 -7.303 1.00 0.00 N ATOM 375 NH2 ARG A 26 -4.885 -7.900 -7.962 1.00 0.00 N ATOM 0 HA ARG A 26 -5.961 -9.684 -2.477 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -8.579 -8.195 -2.875 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -6.991 -7.718 -3.443 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -8.474 -10.202 -4.378 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -8.469 -8.670 -5.229 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -5.810 -9.853 -4.492 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -6.711 -10.632 -5.778 1.00 0.00 H new ATOM 0 HE ARG A 26 -6.516 -7.724 -6.093 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -4.989 -10.852 -6.680 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -4.036 -10.260 -8.045 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -5.289 -6.971 -7.847 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -4.205 -8.072 -8.702 1.00 0.00 H new ATOM 389 N THR A 27 -5.872 -8.907 -0.095 1.00 0.00 N ATOM 390 CA THR A 27 -5.714 -8.253 1.198 1.00 0.00 C ATOM 391 C THR A 27 -4.348 -7.587 1.314 1.00 0.00 C ATOM 392 O THR A 27 -3.383 -8.012 0.678 1.00 0.00 O ATOM 393 CB THR A 27 -5.886 -9.252 2.358 1.00 0.00 C ATOM 394 OG1 THR A 27 -5.490 -10.562 1.938 1.00 0.00 O ATOM 395 CG2 THR A 27 -7.329 -9.281 2.837 1.00 0.00 C ATOM 0 H THR A 27 -5.098 -9.518 -0.356 1.00 0.00 H new ATOM 0 HA THR A 27 -6.492 -7.493 1.265 1.00 0.00 H new ATOM 0 HB THR A 27 -5.253 -8.929 3.184 1.00 0.00 H new ATOM 0 HG1 THR A 27 -5.601 -11.191 2.681 1.00 0.00 H new ATOM 0 HG21 THR A 27 -7.426 -9.993 3.656 1.00 0.00 H new ATOM 0 HG22 THR A 27 -7.618 -8.288 3.183 1.00 0.00 H new ATOM 0 HG23 THR A 27 -7.979 -9.582 2.015 1.00 0.00 H new ATOM 403 N CYS A 28 -4.272 -6.541 2.130 1.00 0.00 N ATOM 404 CA CYS A 28 -3.023 -5.816 2.330 1.00 0.00 C ATOM 405 C CYS A 28 -1.921 -6.754 2.814 1.00 0.00 C ATOM 406 O CYS A 28 -2.196 -7.814 3.375 1.00 0.00 O ATOM 407 CB CYS A 28 -3.223 -4.683 3.338 1.00 0.00 C ATOM 408 SG CYS A 28 -1.836 -3.503 3.416 1.00 0.00 S ATOM 0 H CYS A 28 -5.061 -6.176 2.664 1.00 0.00 H new ATOM 0 HA CYS A 28 -2.720 -5.392 1.372 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -4.133 -4.141 3.083 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -3.375 -5.114 4.327 1.00 0.00 H new ATOM 0 HG CYS A 28 -2.300 -2.296 3.554 1.00 0.00 H new ATOM 413 N ALA A 29 -0.672 -6.355 2.592 1.00 0.00 N ATOM 414 CA ALA A 29 0.471 -7.158 3.007 1.00 0.00 C ATOM 415 C ALA A 29 1.070 -6.629 4.306 1.00 0.00 C ATOM 416 O ALA A 29 2.070 -7.153 4.798 1.00 0.00 O ATOM 417 CB ALA A 29 1.525 -7.182 1.910 1.00 0.00 C ATOM 0 H ALA A 29 -0.427 -5.481 2.127 1.00 0.00 H new ATOM 0 HA ALA A 29 0.124 -8.176 3.185 1.00 0.00 H new ATOM 0 HB1 ALA A 29 2.373 -7.785 2.233 1.00 0.00 H new ATOM 0 HB2 ALA A 29 1.098 -7.613 1.004 1.00 0.00 H new ATOM 0 HB3 ALA A 29 1.860 -6.165 1.705 1.00 0.00 H new ATOM 423 N ARG A 30 0.453 -5.589 4.857 1.00 0.00 N ATOM 424 CA ARG A 30 0.926 -4.989 6.099 1.00 0.00 C ATOM 425 C ARG A 30 -0.176 -4.981 7.154 1.00 0.00 C ATOM 426 O ARG A 30 0.081 -5.205 8.337 1.00 0.00 O ATOM 427 CB ARG A 30 1.416 -3.562 5.846 1.00 0.00 C ATOM 428 CG ARG A 30 2.407 -3.452 4.699 1.00 0.00 C ATOM 429 CD ARG A 30 3.811 -3.840 5.137 1.00 0.00 C ATOM 430 NE ARG A 30 4.004 -5.288 5.135 1.00 0.00 N ATOM 431 CZ ARG A 30 4.309 -5.987 4.047 1.00 0.00 C ATOM 432 NH1 ARG A 30 4.455 -5.374 2.880 1.00 0.00 N ATOM 433 NH2 ARG A 30 4.469 -7.302 4.125 1.00 0.00 N ATOM 0 H ARG A 30 -0.376 -5.144 4.463 1.00 0.00 H new ATOM 0 HA ARG A 30 1.756 -5.590 6.471 1.00 0.00 H new ATOM 0 HB2 ARG A 30 0.558 -2.924 5.635 1.00 0.00 H new ATOM 0 HB3 ARG A 30 1.881 -3.180 6.755 1.00 0.00 H new ATOM 0 HG2 ARG A 30 2.089 -4.096 3.879 1.00 0.00 H new ATOM 0 HG3 ARG A 30 2.413 -2.431 4.318 1.00 0.00 H new ATOM 0 HD2 ARG A 30 4.539 -3.376 4.472 1.00 0.00 H new ATOM 0 HD3 ARG A 30 3.999 -3.450 6.137 1.00 0.00 H new ATOM 0 HE ARG A 30 3.899 -5.790 6.017 1.00 0.00 H new ATOM 0 HH11 ARG A 30 4.333 -4.363 2.816 1.00 0.00 H new ATOM 0 HH12 ARG A 30 4.689 -5.913 2.046 1.00 0.00 H new ATOM 0 HH21 ARG A 30 4.358 -7.777 5.021 1.00 0.00 H new ATOM 0 HH22 ARG A 30 4.703 -7.838 3.289 1.00 0.00 H new ATOM 447 N CYS A 31 -1.404 -4.722 6.717 1.00 0.00 N ATOM 448 CA CYS A 31 -2.545 -4.683 7.623 1.00 0.00 C ATOM 449 C CYS A 31 -3.564 -5.759 7.260 1.00 0.00 C ATOM 450 O CYS A 31 -4.539 -5.972 7.980 1.00 0.00 O ATOM 451 CB CYS A 31 -3.208 -3.304 7.584 1.00 0.00 C ATOM 452 SG CYS A 31 -4.011 -2.910 5.997 1.00 0.00 S ATOM 0 H CYS A 31 -1.634 -4.536 5.741 1.00 0.00 H new ATOM 0 HA CYS A 31 -2.182 -4.876 8.633 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -3.951 -3.247 8.379 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -2.455 -2.545 7.797 1.00 0.00 H new ATOM 0 HG CYS A 31 -3.129 -2.951 5.043 1.00 0.00 H new ATOM 457 N GLN A 32 -3.330 -6.434 6.139 1.00 0.00 N ATOM 458 CA GLN A 32 -4.228 -7.488 5.681 1.00 0.00 C ATOM 459 C GLN A 32 -5.679 -7.021 5.718 1.00 0.00 C ATOM 460 O GLN A 32 -6.545 -7.701 6.267 1.00 0.00 O ATOM 461 CB GLN A 32 -4.060 -8.740 6.542 1.00 0.00 C ATOM 462 CG GLN A 32 -2.736 -9.455 6.325 1.00 0.00 C ATOM 463 CD GLN A 32 -2.795 -10.461 5.192 1.00 0.00 C ATOM 464 OE1 GLN A 32 -3.838 -11.061 4.933 1.00 0.00 O ATOM 465 NE2 GLN A 32 -1.672 -10.650 4.509 1.00 0.00 N ATOM 0 H GLN A 32 -2.527 -6.270 5.532 1.00 0.00 H new ATOM 0 HA GLN A 32 -3.969 -7.728 4.650 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -4.145 -8.462 7.593 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -4.876 -9.430 6.327 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -1.961 -8.719 6.112 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -2.448 -9.965 7.244 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.830 -10.131 4.758 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -1.651 -11.314 3.735 1.00 0.00 H new ATOM 474 N GLU A 33 -5.936 -5.856 5.131 1.00 0.00 N ATOM 475 CA GLU A 33 -7.283 -5.298 5.099 1.00 0.00 C ATOM 476 C GLU A 33 -8.043 -5.780 3.866 1.00 0.00 C ATOM 477 O GLU A 33 -7.467 -6.401 2.973 1.00 0.00 O ATOM 478 CB GLU A 33 -7.227 -3.769 5.112 1.00 0.00 C ATOM 479 CG GLU A 33 -6.765 -3.166 3.796 1.00 0.00 C ATOM 480 CD GLU A 33 -7.346 -1.787 3.551 1.00 0.00 C ATOM 481 OE1 GLU A 33 -7.208 -0.919 4.437 1.00 0.00 O ATOM 482 OE2 GLU A 33 -7.939 -1.577 2.471 1.00 0.00 O ATOM 0 H GLU A 33 -5.230 -5.281 4.672 1.00 0.00 H new ATOM 0 HA GLU A 33 -7.812 -5.642 5.988 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -8.216 -3.380 5.353 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -6.555 -3.445 5.906 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -5.677 -3.104 3.791 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -7.050 -3.827 2.978 1.00 0.00 H new ATOM 489 N SER A 34 -9.339 -5.489 3.826 1.00 0.00 N ATOM 490 CA SER A 34 -10.179 -5.896 2.705 1.00 0.00 C ATOM 491 C SER A 34 -9.975 -4.970 1.510 1.00 0.00 C ATOM 492 O SER A 34 -10.594 -3.909 1.419 1.00 0.00 O ATOM 493 CB SER A 34 -11.652 -5.897 3.119 1.00 0.00 C ATOM 494 OG SER A 34 -12.480 -6.329 2.053 1.00 0.00 O ATOM 0 H SER A 34 -9.830 -4.973 4.556 1.00 0.00 H new ATOM 0 HA SER A 34 -9.890 -6.906 2.413 1.00 0.00 H new ATOM 0 HB2 SER A 34 -11.791 -6.551 3.980 1.00 0.00 H new ATOM 0 HB3 SER A 34 -11.947 -4.895 3.430 1.00 0.00 H new ATOM 0 HG SER A 34 -13.416 -6.322 2.343 1.00 0.00 H new ATOM 500 N LEU A 35 -9.104 -5.380 0.594 1.00 0.00 N ATOM 501 CA LEU A 35 -8.818 -4.588 -0.597 1.00 0.00 C ATOM 502 C LEU A 35 -9.859 -4.842 -1.683 1.00 0.00 C ATOM 503 O LEU A 35 -9.541 -4.851 -2.872 1.00 0.00 O ATOM 504 CB LEU A 35 -7.421 -4.916 -1.128 1.00 0.00 C ATOM 505 CG LEU A 35 -6.267 -4.725 -0.143 1.00 0.00 C ATOM 506 CD1 LEU A 35 -5.034 -5.482 -0.611 1.00 0.00 C ATOM 507 CD2 LEU A 35 -5.953 -3.246 0.031 1.00 0.00 C ATOM 0 H LEU A 35 -8.584 -6.256 0.653 1.00 0.00 H new ATOM 0 HA LEU A 35 -8.857 -3.534 -0.321 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -7.416 -5.952 -1.466 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -7.232 -4.295 -2.003 1.00 0.00 H new ATOM 0 HG LEU A 35 -6.570 -5.128 0.823 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -4.224 -5.334 0.103 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -5.265 -6.545 -0.683 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -4.728 -5.111 -1.589 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -5.129 -3.129 0.735 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -5.671 -2.818 -0.931 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -6.833 -2.730 0.414 1.00 0.00 H new ATOM 519 N GLY A 36 -11.105 -5.045 -1.265 1.00 0.00 N ATOM 520 CA GLY A 36 -12.174 -5.294 -2.214 1.00 0.00 C ATOM 521 C GLY A 36 -12.378 -4.139 -3.174 1.00 0.00 C ATOM 522 O GLY A 36 -11.732 -4.070 -4.220 1.00 0.00 O ATOM 0 H GLY A 36 -11.393 -5.041 -0.286 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -11.950 -6.198 -2.780 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -13.101 -5.480 -1.672 1.00 0.00 H new ATOM 526 N ARG A 37 -13.279 -3.228 -2.819 1.00 0.00 N ATOM 527 CA ARG A 37 -13.568 -2.072 -3.658 1.00 0.00 C ATOM 528 C ARG A 37 -12.279 -1.435 -4.168 1.00 0.00 C ATOM 529 O ARG A 37 -12.181 -1.057 -5.337 1.00 0.00 O ATOM 530 CB ARG A 37 -14.385 -1.040 -2.877 1.00 0.00 C ATOM 531 CG ARG A 37 -15.877 -1.331 -2.861 1.00 0.00 C ATOM 532 CD ARG A 37 -16.561 -0.666 -1.676 1.00 0.00 C ATOM 533 NE ARG A 37 -15.982 -1.086 -0.403 1.00 0.00 N ATOM 534 CZ ARG A 37 -16.142 -2.300 0.112 1.00 0.00 C ATOM 535 NH1 ARG A 37 -16.860 -3.208 -0.533 1.00 0.00 N ATOM 536 NH2 ARG A 37 -15.583 -2.607 1.276 1.00 0.00 N ATOM 0 H ARG A 37 -13.821 -3.269 -1.956 1.00 0.00 H new ATOM 0 HA ARG A 37 -14.149 -2.412 -4.515 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -14.020 -1.001 -1.851 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -14.220 -0.054 -3.312 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -16.328 -0.978 -3.788 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -16.038 -2.408 -2.818 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -16.480 0.417 -1.771 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -17.624 -0.908 -1.688 1.00 0.00 H new ATOM 0 HE ARG A 37 -15.424 -0.410 0.119 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -17.292 -2.976 -1.427 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -16.981 -4.139 -0.135 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -15.030 -1.911 1.776 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -15.706 -3.539 1.671 1.00 0.00 H new ATOM 550 N LEU A 38 -11.293 -1.317 -3.286 1.00 0.00 N ATOM 551 CA LEU A 38 -10.010 -0.725 -3.647 1.00 0.00 C ATOM 552 C LEU A 38 -9.435 -1.389 -4.894 1.00 0.00 C ATOM 553 O LEU A 38 -9.945 -2.409 -5.357 1.00 0.00 O ATOM 554 CB LEU A 38 -9.022 -0.854 -2.486 1.00 0.00 C ATOM 555 CG LEU A 38 -9.114 0.223 -1.404 1.00 0.00 C ATOM 556 CD1 LEU A 38 -8.229 -0.134 -0.219 1.00 0.00 C ATOM 557 CD2 LEU A 38 -8.729 1.582 -1.969 1.00 0.00 C ATOM 0 H LEU A 38 -11.357 -1.624 -2.315 1.00 0.00 H new ATOM 0 HA LEU A 38 -10.173 0.331 -3.862 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -9.169 -1.826 -2.016 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -8.011 -0.847 -2.893 1.00 0.00 H new ATOM 0 HG LEU A 38 -10.146 0.275 -1.058 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -8.307 0.644 0.541 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -8.551 -1.086 0.202 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -7.194 -0.215 -0.550 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -8.800 2.336 -1.185 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -7.706 1.544 -2.343 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -9.404 1.842 -2.784 1.00 0.00 H new ATOM 569 N SER A 39 -8.370 -0.804 -5.432 1.00 0.00 N ATOM 570 CA SER A 39 -7.726 -1.338 -6.627 1.00 0.00 C ATOM 571 C SER A 39 -6.421 -2.044 -6.271 1.00 0.00 C ATOM 572 O SER A 39 -5.378 -1.419 -6.085 1.00 0.00 O ATOM 573 CB SER A 39 -7.455 -0.216 -7.630 1.00 0.00 C ATOM 574 OG SER A 39 -8.622 0.553 -7.864 1.00 0.00 O ATOM 0 H SER A 39 -7.935 0.040 -5.060 1.00 0.00 H new ATOM 0 HA SER A 39 -8.400 -2.065 -7.080 1.00 0.00 H new ATOM 0 HB2 SER A 39 -6.661 0.428 -7.253 1.00 0.00 H new ATOM 0 HB3 SER A 39 -7.102 -0.641 -8.569 1.00 0.00 H new ATOM 0 HG SER A 39 -8.421 1.265 -8.507 1.00 0.00 H new ATOM 580 N PRO A 40 -6.480 -3.381 -6.176 1.00 0.00 N ATOM 581 CA PRO A 40 -5.313 -4.203 -5.843 1.00 0.00 C ATOM 582 C PRO A 40 -4.284 -4.231 -6.968 1.00 0.00 C ATOM 583 O PRO A 40 -3.078 -4.247 -6.720 1.00 0.00 O ATOM 584 CB PRO A 40 -5.910 -5.596 -5.629 1.00 0.00 C ATOM 585 CG PRO A 40 -7.162 -5.600 -6.435 1.00 0.00 C ATOM 586 CD PRO A 40 -7.691 -4.193 -6.385 1.00 0.00 C ATOM 0 HA PRO A 40 -4.776 -3.817 -4.977 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -5.224 -6.376 -5.960 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -6.117 -5.780 -4.575 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -6.964 -5.906 -7.462 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -7.887 -6.304 -6.027 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -8.202 -3.923 -7.309 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -8.408 -4.062 -5.574 1.00 0.00 H new ATOM 594 N LYS A 41 -4.767 -4.237 -8.205 1.00 0.00 N ATOM 595 CA LYS A 41 -3.890 -4.261 -9.370 1.00 0.00 C ATOM 596 C LYS A 41 -2.869 -3.130 -9.305 1.00 0.00 C ATOM 597 O LYS A 41 -1.661 -3.365 -9.364 1.00 0.00 O ATOM 598 CB LYS A 41 -4.712 -4.148 -10.656 1.00 0.00 C ATOM 599 CG LYS A 41 -5.109 -5.490 -11.245 1.00 0.00 C ATOM 600 CD LYS A 41 -4.070 -5.994 -12.233 1.00 0.00 C ATOM 601 CE LYS A 41 -4.698 -6.877 -13.300 1.00 0.00 C ATOM 602 NZ LYS A 41 -5.110 -8.200 -12.754 1.00 0.00 N ATOM 0 H LYS A 41 -5.762 -4.226 -8.427 1.00 0.00 H new ATOM 0 HA LYS A 41 -3.355 -5.211 -9.371 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -5.613 -3.570 -10.451 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -4.138 -3.592 -11.397 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -5.233 -6.218 -10.443 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -6.073 -5.398 -11.745 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -3.575 -5.146 -12.706 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -3.302 -6.555 -11.701 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -5.567 -6.373 -13.724 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -3.987 -7.025 -14.113 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -5.533 -8.772 -13.512 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -4.277 -8.693 -12.373 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -5.807 -8.060 -11.995 1.00 0.00 H new ATOM 616 N THR A 42 -3.360 -1.901 -9.182 1.00 0.00 N ATOM 617 CA THR A 42 -2.491 -0.734 -9.109 1.00 0.00 C ATOM 618 C THR A 42 -1.891 -0.582 -7.716 1.00 0.00 C ATOM 619 O THR A 42 -0.834 0.026 -7.548 1.00 0.00 O ATOM 620 CB THR A 42 -3.250 0.556 -9.472 1.00 0.00 C ATOM 621 OG1 THR A 42 -4.372 0.727 -8.598 1.00 0.00 O ATOM 622 CG2 THR A 42 -3.728 0.515 -10.916 1.00 0.00 C ATOM 0 H THR A 42 -4.356 -1.688 -9.131 1.00 0.00 H new ATOM 0 HA THR A 42 -1.690 -0.891 -9.832 1.00 0.00 H new ATOM 0 HB THR A 42 -2.567 1.398 -9.355 1.00 0.00 H new ATOM 0 HG1 THR A 42 -4.848 1.550 -8.834 1.00 0.00 H new ATOM 0 HG21 THR A 42 -4.261 1.437 -11.149 1.00 0.00 H new ATOM 0 HG22 THR A 42 -2.870 0.414 -11.581 1.00 0.00 H new ATOM 0 HG23 THR A 42 -4.396 -0.335 -11.054 1.00 0.00 H new ATOM 630 N ASN A 43 -2.571 -1.139 -6.720 1.00 0.00 N ATOM 631 CA ASN A 43 -2.104 -1.065 -5.340 1.00 0.00 C ATOM 632 C ASN A 43 -0.975 -2.061 -5.094 1.00 0.00 C ATOM 633 O ASN A 43 -0.951 -2.750 -4.073 1.00 0.00 O ATOM 634 CB ASN A 43 -3.259 -1.336 -4.373 1.00 0.00 C ATOM 635 CG ASN A 43 -4.185 -0.144 -4.231 1.00 0.00 C ATOM 636 OD1 ASN A 43 -4.012 0.874 -4.900 1.00 0.00 O ATOM 637 ND2 ASN A 43 -5.176 -0.267 -3.354 1.00 0.00 N ATOM 0 H ASN A 43 -3.447 -1.647 -6.842 1.00 0.00 H new ATOM 0 HA ASN A 43 -1.722 -0.059 -5.165 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -3.829 -2.196 -4.724 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -2.856 -1.599 -3.395 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -5.832 0.502 -3.214 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -5.281 -1.130 -2.821 1.00 0.00 H new ATOM 644 N THR A 44 -0.040 -2.132 -6.036 1.00 0.00 N ATOM 645 CA THR A 44 1.092 -3.043 -5.922 1.00 0.00 C ATOM 646 C THR A 44 2.378 -2.287 -5.612 1.00 0.00 C ATOM 647 O THR A 44 2.859 -1.498 -6.426 1.00 0.00 O ATOM 648 CB THR A 44 1.288 -3.859 -7.214 1.00 0.00 C ATOM 649 OG1 THR A 44 0.108 -4.618 -7.498 1.00 0.00 O ATOM 650 CG2 THR A 44 2.482 -4.794 -7.088 1.00 0.00 C ATOM 0 H THR A 44 -0.044 -1.569 -6.887 1.00 0.00 H new ATOM 0 HA THR A 44 0.868 -3.724 -5.101 1.00 0.00 H new ATOM 0 HB THR A 44 1.477 -3.163 -8.032 1.00 0.00 H new ATOM 0 HG1 THR A 44 -0.441 -4.137 -8.152 1.00 0.00 H new ATOM 0 HG21 THR A 44 2.600 -5.360 -8.012 1.00 0.00 H new ATOM 0 HG22 THR A 44 3.383 -4.210 -6.902 1.00 0.00 H new ATOM 0 HG23 THR A 44 2.319 -5.483 -6.259 1.00 0.00 H new ATOM 658 N CYS A 45 2.932 -2.531 -4.429 1.00 0.00 N ATOM 659 CA CYS A 45 4.164 -1.874 -4.010 1.00 0.00 C ATOM 660 C CYS A 45 5.314 -2.221 -4.951 1.00 0.00 C ATOM 661 O CYS A 45 5.763 -3.366 -5.003 1.00 0.00 O ATOM 662 CB CYS A 45 4.522 -2.279 -2.579 1.00 0.00 C ATOM 663 SG CYS A 45 6.212 -1.819 -2.076 1.00 0.00 S ATOM 0 H CYS A 45 2.546 -3.180 -3.743 1.00 0.00 H new ATOM 0 HA CYS A 45 4.001 -0.797 -4.046 1.00 0.00 H new ATOM 0 HB2 CYS A 45 3.812 -1.816 -1.894 1.00 0.00 H new ATOM 0 HB3 CYS A 45 4.406 -3.358 -2.478 1.00 0.00 H new ATOM 0 HG CYS A 45 6.385 -2.110 -0.821 1.00 0.00 H new ATOM 668 N ARG A 46 5.785 -1.224 -5.694 1.00 0.00 N ATOM 669 CA ARG A 46 6.881 -1.424 -6.634 1.00 0.00 C ATOM 670 C ARG A 46 8.138 -1.901 -5.911 1.00 0.00 C ATOM 671 O ARG A 46 9.030 -2.491 -6.518 1.00 0.00 O ATOM 672 CB ARG A 46 7.176 -0.127 -7.390 1.00 0.00 C ATOM 673 CG ARG A 46 5.943 0.512 -8.006 1.00 0.00 C ATOM 674 CD ARG A 46 6.317 1.598 -9.002 1.00 0.00 C ATOM 675 NE ARG A 46 5.282 1.793 -10.014 1.00 0.00 N ATOM 676 CZ ARG A 46 4.206 2.550 -9.828 1.00 0.00 C ATOM 677 NH1 ARG A 46 4.025 3.179 -8.676 1.00 0.00 N ATOM 678 NH2 ARG A 46 3.309 2.678 -10.797 1.00 0.00 N ATOM 0 H ARG A 46 5.425 -0.270 -5.663 1.00 0.00 H new ATOM 0 HA ARG A 46 6.579 -2.192 -7.347 1.00 0.00 H new ATOM 0 HB2 ARG A 46 7.641 0.584 -6.707 1.00 0.00 H new ATOM 0 HB3 ARG A 46 7.901 -0.332 -8.178 1.00 0.00 H new ATOM 0 HG2 ARG A 46 5.347 -0.252 -8.506 1.00 0.00 H new ATOM 0 HG3 ARG A 46 5.321 0.937 -7.219 1.00 0.00 H new ATOM 0 HD2 ARG A 46 6.485 2.535 -8.471 1.00 0.00 H new ATOM 0 HD3 ARG A 46 7.256 1.335 -9.490 1.00 0.00 H new ATOM 0 HE ARG A 46 5.391 1.322 -10.912 1.00 0.00 H new ATOM 0 HH11 ARG A 46 4.713 3.083 -7.929 1.00 0.00 H new ATOM 0 HH12 ARG A 46 3.198 3.759 -8.536 1.00 0.00 H new ATOM 0 HH21 ARG A 46 3.445 2.195 -11.685 1.00 0.00 H new ATOM 0 HH22 ARG A 46 2.483 3.259 -10.654 1.00 0.00 H new ATOM 692 N GLY A 47 8.200 -1.640 -4.608 1.00 0.00 N ATOM 693 CA GLY A 47 9.351 -2.048 -3.824 1.00 0.00 C ATOM 694 C GLY A 47 9.481 -3.555 -3.728 1.00 0.00 C ATOM 695 O GLY A 47 10.449 -4.135 -4.221 1.00 0.00 O ATOM 0 H GLY A 47 7.474 -1.154 -4.082 1.00 0.00 H new ATOM 0 HA2 GLY A 47 10.256 -1.636 -4.271 1.00 0.00 H new ATOM 0 HA3 GLY A 47 9.271 -1.628 -2.821 1.00 0.00 H new ATOM 699 N CYS A 48 8.506 -4.192 -3.088 1.00 0.00 N ATOM 700 CA CYS A 48 8.516 -5.641 -2.926 1.00 0.00 C ATOM 701 C CYS A 48 7.456 -6.295 -3.807 1.00 0.00 C ATOM 702 O CYS A 48 7.107 -7.459 -3.617 1.00 0.00 O ATOM 703 CB CYS A 48 8.278 -6.013 -1.461 1.00 0.00 C ATOM 704 SG CYS A 48 6.800 -5.239 -0.729 1.00 0.00 S ATOM 0 H CYS A 48 7.699 -3.727 -2.673 1.00 0.00 H new ATOM 0 HA CYS A 48 9.495 -6.009 -3.233 1.00 0.00 H new ATOM 0 HB2 CYS A 48 8.184 -7.096 -1.383 1.00 0.00 H new ATOM 0 HB3 CYS A 48 9.153 -5.726 -0.877 1.00 0.00 H new ATOM 0 HG CYS A 48 6.664 -4.034 -1.198 1.00 0.00 H new ATOM 709 N ASN A 49 6.947 -5.536 -4.773 1.00 0.00 N ATOM 710 CA ASN A 49 5.926 -6.041 -5.684 1.00 0.00 C ATOM 711 C ASN A 49 4.847 -6.804 -4.922 1.00 0.00 C ATOM 712 O ASN A 49 4.398 -7.866 -5.356 1.00 0.00 O ATOM 713 CB ASN A 49 6.559 -6.949 -6.740 1.00 0.00 C ATOM 714 CG ASN A 49 7.100 -6.169 -7.923 1.00 0.00 C ATOM 715 OD1 ASN A 49 6.341 -5.580 -8.692 1.00 0.00 O ATOM 716 ND2 ASN A 49 8.420 -6.162 -8.073 1.00 0.00 N ATOM 0 H ASN A 49 7.225 -4.570 -4.945 1.00 0.00 H new ATOM 0 HA ASN A 49 5.462 -5.188 -6.179 1.00 0.00 H new ATOM 0 HB2 ASN A 49 7.367 -7.522 -6.286 1.00 0.00 H new ATOM 0 HB3 ASN A 49 5.817 -7.667 -7.090 1.00 0.00 H new ATOM 0 HD21 ASN A 49 8.842 -5.654 -8.850 1.00 0.00 H new ATOM 0 HD22 ASN A 49 9.011 -6.665 -7.411 1.00 0.00 H new ATOM 723 N HIS A 50 4.433 -6.255 -3.784 1.00 0.00 N ATOM 724 CA HIS A 50 3.405 -6.884 -2.962 1.00 0.00 C ATOM 725 C HIS A 50 2.078 -6.142 -3.090 1.00 0.00 C ATOM 726 O HIS A 50 1.949 -5.213 -3.889 1.00 0.00 O ATOM 727 CB HIS A 50 3.844 -6.918 -1.497 1.00 0.00 C ATOM 728 CG HIS A 50 4.697 -8.100 -1.155 1.00 0.00 C ATOM 729 ND1 HIS A 50 4.557 -9.330 -1.762 1.00 0.00 N ATOM 730 CD2 HIS A 50 5.706 -8.236 -0.263 1.00 0.00 C ATOM 731 CE1 HIS A 50 5.442 -10.171 -1.257 1.00 0.00 C ATOM 732 NE2 HIS A 50 6.152 -9.532 -0.346 1.00 0.00 N ATOM 0 H HIS A 50 4.793 -5.377 -3.411 1.00 0.00 H new ATOM 0 HA HIS A 50 3.266 -7.905 -3.316 1.00 0.00 H new ATOM 0 HB2 HIS A 50 4.395 -6.005 -1.270 1.00 0.00 H new ATOM 0 HB3 HIS A 50 2.959 -6.923 -0.861 1.00 0.00 H new ATOM 0 HD2 HIS A 50 6.089 -7.468 0.392 1.00 0.00 H new ATOM 0 HE1 HIS A 50 5.564 -11.206 -1.541 1.00 0.00 H new ATOM 0 HE2 HIS A 50 6.909 -9.935 0.206 1.00 0.00 H new ATOM 740 N LEU A 51 1.094 -6.559 -2.301 1.00 0.00 N ATOM 741 CA LEU A 51 -0.224 -5.935 -2.327 1.00 0.00 C ATOM 742 C LEU A 51 -0.491 -5.173 -1.033 1.00 0.00 C ATOM 743 O LEU A 51 -0.616 -5.770 0.036 1.00 0.00 O ATOM 744 CB LEU A 51 -1.307 -6.993 -2.542 1.00 0.00 C ATOM 745 CG LEU A 51 -2.748 -6.535 -2.315 1.00 0.00 C ATOM 746 CD1 LEU A 51 -3.135 -5.468 -3.327 1.00 0.00 C ATOM 747 CD2 LEU A 51 -3.702 -7.718 -2.394 1.00 0.00 C ATOM 0 H LEU A 51 1.184 -7.327 -1.635 1.00 0.00 H new ATOM 0 HA LEU A 51 -0.247 -5.227 -3.155 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -1.223 -7.368 -3.562 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -1.104 -7.832 -1.876 1.00 0.00 H new ATOM 0 HG LEU A 51 -2.818 -6.102 -1.317 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -4.164 -5.154 -3.150 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -2.471 -4.610 -3.223 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -3.048 -5.874 -4.335 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -4.723 -7.374 -2.230 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -3.628 -8.180 -3.379 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -3.439 -8.449 -1.630 1.00 0.00 H new ATOM 759 N VAL A 52 -0.581 -3.851 -1.138 1.00 0.00 N ATOM 760 CA VAL A 52 -0.837 -3.007 0.023 1.00 0.00 C ATOM 761 C VAL A 52 -1.876 -1.937 -0.294 1.00 0.00 C ATOM 762 O VAL A 52 -1.951 -1.443 -1.419 1.00 0.00 O ATOM 763 CB VAL A 52 0.453 -2.324 0.516 1.00 0.00 C ATOM 764 CG1 VAL A 52 1.187 -3.219 1.502 1.00 0.00 C ATOM 765 CG2 VAL A 52 1.348 -1.965 -0.660 1.00 0.00 C ATOM 0 H VAL A 52 -0.480 -3.341 -2.016 1.00 0.00 H new ATOM 0 HA VAL A 52 -1.218 -3.658 0.810 1.00 0.00 H new ATOM 0 HB VAL A 52 0.182 -1.402 1.031 1.00 0.00 H new ATOM 0 HG11 VAL A 52 2.096 -2.720 1.839 1.00 0.00 H new ATOM 0 HG12 VAL A 52 0.544 -3.421 2.359 1.00 0.00 H new ATOM 0 HG13 VAL A 52 1.448 -4.159 1.016 1.00 0.00 H new ATOM 0 HG21 VAL A 52 2.255 -1.483 -0.294 1.00 0.00 H new ATOM 0 HG22 VAL A 52 1.613 -2.871 -1.205 1.00 0.00 H new ATOM 0 HG23 VAL A 52 0.819 -1.283 -1.325 1.00 0.00 H new ATOM 775 N CYS A 53 -2.676 -1.584 0.706 1.00 0.00 N ATOM 776 CA CYS A 53 -3.712 -0.572 0.536 1.00 0.00 C ATOM 777 C CYS A 53 -3.096 0.798 0.269 1.00 0.00 C ATOM 778 O CYS A 53 -1.875 0.956 0.291 1.00 0.00 O ATOM 779 CB CYS A 53 -4.603 -0.510 1.779 1.00 0.00 C ATOM 780 SG CYS A 53 -3.736 0.027 3.288 1.00 0.00 S ATOM 0 H CYS A 53 -2.627 -1.984 1.643 1.00 0.00 H new ATOM 0 HA CYS A 53 -4.320 -0.851 -0.325 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -5.431 0.172 1.586 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -5.036 -1.495 1.952 1.00 0.00 H new ATOM 0 HG CYS A 53 -4.572 0.050 4.284 1.00 0.00 H new ATOM 785 N ARG A 54 -3.949 1.786 0.018 1.00 0.00 N ATOM 786 CA ARG A 54 -3.489 3.142 -0.254 1.00 0.00 C ATOM 787 C ARG A 54 -3.166 3.877 1.044 1.00 0.00 C ATOM 788 O ARG A 54 -2.960 5.091 1.047 1.00 0.00 O ATOM 789 CB ARG A 54 -4.550 3.915 -1.040 1.00 0.00 C ATOM 790 CG ARG A 54 -4.892 3.288 -2.381 1.00 0.00 C ATOM 791 CD ARG A 54 -6.008 4.045 -3.082 1.00 0.00 C ATOM 792 NE ARG A 54 -7.118 4.342 -2.181 1.00 0.00 N ATOM 793 CZ ARG A 54 -7.164 5.417 -1.401 1.00 0.00 C ATOM 794 NH1 ARG A 54 -6.169 6.292 -1.413 1.00 0.00 N ATOM 795 NH2 ARG A 54 -8.209 5.618 -0.608 1.00 0.00 N ATOM 0 H ARG A 54 -4.962 1.672 -0.003 1.00 0.00 H new ATOM 0 HA ARG A 54 -2.579 3.078 -0.851 1.00 0.00 H new ATOM 0 HB2 ARG A 54 -5.457 3.984 -0.439 1.00 0.00 H new ATOM 0 HB3 ARG A 54 -4.198 4.934 -1.204 1.00 0.00 H new ATOM 0 HG2 ARG A 54 -4.005 3.276 -3.015 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -5.192 2.251 -2.233 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -5.614 4.976 -3.490 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -6.372 3.456 -3.924 1.00 0.00 H new ATOM 0 HE ARG A 54 -7.901 3.689 -2.149 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -5.365 6.141 -2.022 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -6.207 7.116 -0.813 1.00 0.00 H new ATOM 0 HH21 ARG A 54 -8.977 4.947 -0.597 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -8.244 6.443 -0.010 1.00 0.00 H new ATOM 809 N ASP A 55 -3.125 3.134 2.144 1.00 0.00 N ATOM 810 CA ASP A 55 -2.827 3.714 3.449 1.00 0.00 C ATOM 811 C ASP A 55 -1.463 3.251 3.950 1.00 0.00 C ATOM 812 O ASP A 55 -0.779 3.972 4.677 1.00 0.00 O ATOM 813 CB ASP A 55 -3.911 3.335 4.459 1.00 0.00 C ATOM 814 CG ASP A 55 -5.001 4.385 4.559 1.00 0.00 C ATOM 815 OD1 ASP A 55 -5.731 4.578 3.565 1.00 0.00 O ATOM 816 OD2 ASP A 55 -5.123 5.013 5.631 1.00 0.00 O ATOM 0 H ASP A 55 -3.294 2.128 2.159 1.00 0.00 H new ATOM 0 HA ASP A 55 -2.806 4.798 3.341 1.00 0.00 H new ATOM 0 HB2 ASP A 55 -4.354 2.382 4.172 1.00 0.00 H new ATOM 0 HB3 ASP A 55 -3.456 3.193 5.439 1.00 0.00 H new ATOM 821 N CYS A 56 -1.073 2.042 3.559 1.00 0.00 N ATOM 822 CA CYS A 56 0.208 1.481 3.969 1.00 0.00 C ATOM 823 C CYS A 56 1.327 1.940 3.038 1.00 0.00 C ATOM 824 O CYS A 56 2.508 1.793 3.351 1.00 0.00 O ATOM 825 CB CYS A 56 0.138 -0.047 3.985 1.00 0.00 C ATOM 826 SG CYS A 56 -0.778 -0.735 5.401 1.00 0.00 S ATOM 0 H CYS A 56 -1.627 1.432 2.958 1.00 0.00 H new ATOM 0 HA CYS A 56 0.427 1.839 4.975 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -0.331 -0.388 3.062 1.00 0.00 H new ATOM 0 HB3 CYS A 56 1.152 -0.446 3.993 1.00 0.00 H new ATOM 0 HG CYS A 56 -2.053 -0.699 5.152 1.00 0.00 H new ATOM 831 N ARG A 57 0.945 2.498 1.894 1.00 0.00 N ATOM 832 CA ARG A 57 1.915 2.978 0.917 1.00 0.00 C ATOM 833 C ARG A 57 2.371 4.394 1.255 1.00 0.00 C ATOM 834 O ARG A 57 1.678 5.129 1.960 1.00 0.00 O ATOM 835 CB ARG A 57 1.313 2.946 -0.489 1.00 0.00 C ATOM 836 CG ARG A 57 0.085 3.829 -0.646 1.00 0.00 C ATOM 837 CD ARG A 57 -0.406 3.849 -2.085 1.00 0.00 C ATOM 838 NE ARG A 57 0.350 4.789 -2.908 1.00 0.00 N ATOM 839 CZ ARG A 57 -0.091 5.274 -4.063 1.00 0.00 C ATOM 840 NH1 ARG A 57 -1.278 4.909 -4.530 1.00 0.00 N ATOM 841 NH2 ARG A 57 0.655 6.126 -4.755 1.00 0.00 N ATOM 0 H ARG A 57 -0.029 2.629 1.621 1.00 0.00 H new ATOM 0 HA ARG A 57 2.782 2.318 0.948 1.00 0.00 H new ATOM 0 HB2 ARG A 57 2.071 3.261 -1.207 1.00 0.00 H new ATOM 0 HB3 ARG A 57 1.046 1.919 -0.737 1.00 0.00 H new ATOM 0 HG2 ARG A 57 -0.710 3.468 0.006 1.00 0.00 H new ATOM 0 HG3 ARG A 57 0.322 4.844 -0.327 1.00 0.00 H new ATOM 0 HD2 ARG A 57 -0.325 2.848 -2.510 1.00 0.00 H new ATOM 0 HD3 ARG A 57 -1.462 4.118 -2.104 1.00 0.00 H new ATOM 0 HE ARG A 57 1.267 5.090 -2.578 1.00 0.00 H new ATOM 0 HH11 ARG A 57 -1.855 4.254 -4.002 1.00 0.00 H new ATOM 0 HH12 ARG A 57 -1.614 5.283 -5.417 1.00 0.00 H new ATOM 0 HH21 ARG A 57 1.568 6.409 -4.400 1.00 0.00 H new ATOM 0 HH22 ARG A 57 0.315 6.498 -5.642 1.00 0.00 H new ATOM 855 N ILE A 58 3.540 4.771 0.747 1.00 0.00 N ATOM 856 CA ILE A 58 4.088 6.099 0.994 1.00 0.00 C ATOM 857 C ILE A 58 4.417 6.810 -0.314 1.00 0.00 C ATOM 858 O ILE A 58 5.373 6.453 -1.002 1.00 0.00 O ATOM 859 CB ILE A 58 5.358 6.031 1.863 1.00 0.00 C ATOM 860 CG1 ILE A 58 4.989 5.786 3.327 1.00 0.00 C ATOM 861 CG2 ILE A 58 6.165 7.313 1.721 1.00 0.00 C ATOM 862 CD1 ILE A 58 4.955 4.322 3.705 1.00 0.00 C ATOM 0 H ILE A 58 4.126 4.175 0.162 1.00 0.00 H new ATOM 0 HA ILE A 58 3.323 6.662 1.528 1.00 0.00 H new ATOM 0 HB ILE A 58 5.972 5.198 1.520 1.00 0.00 H new ATOM 0 HG12 ILE A 58 5.707 6.301 3.965 1.00 0.00 H new ATOM 0 HG13 ILE A 58 4.012 6.227 3.526 1.00 0.00 H new ATOM 0 HG21 ILE A 58 7.059 7.250 2.341 1.00 0.00 H new ATOM 0 HG22 ILE A 58 6.454 7.447 0.679 1.00 0.00 H new ATOM 0 HG23 ILE A 58 5.560 8.161 2.042 1.00 0.00 H new ATOM 0 HD11 ILE A 58 4.686 4.224 4.757 1.00 0.00 H new ATOM 0 HD12 ILE A 58 4.216 3.805 3.092 1.00 0.00 H new ATOM 0 HD13 ILE A 58 5.938 3.880 3.539 1.00 0.00 H new ATOM 874 N GLN A 59 3.619 7.819 -0.649 1.00 0.00 N ATOM 875 CA GLN A 59 3.827 8.582 -1.874 1.00 0.00 C ATOM 876 C GLN A 59 5.235 9.168 -1.919 1.00 0.00 C ATOM 877 O GLN A 59 5.527 10.155 -1.244 1.00 0.00 O ATOM 878 CB GLN A 59 2.791 9.702 -1.985 1.00 0.00 C ATOM 879 CG GLN A 59 1.524 9.288 -2.715 1.00 0.00 C ATOM 880 CD GLN A 59 1.639 9.443 -4.218 1.00 0.00 C ATOM 881 OE1 GLN A 59 1.117 10.397 -4.798 1.00 0.00 O ATOM 882 NE2 GLN A 59 2.326 8.505 -4.860 1.00 0.00 N ATOM 0 H GLN A 59 2.823 8.127 -0.090 1.00 0.00 H new ATOM 0 HA GLN A 59 3.709 7.903 -2.719 1.00 0.00 H new ATOM 0 HB2 GLN A 59 2.528 10.043 -0.984 1.00 0.00 H new ATOM 0 HB3 GLN A 59 3.239 10.550 -2.504 1.00 0.00 H new ATOM 0 HG2 GLN A 59 1.295 8.249 -2.477 1.00 0.00 H new ATOM 0 HG3 GLN A 59 0.689 9.889 -2.355 1.00 0.00 H new ATOM 0 HE21 GLN A 59 2.742 7.732 -4.341 1.00 0.00 H new ATOM 0 HE22 GLN A 59 2.438 8.558 -5.872 1.00 0.00 H new ATOM 891 N GLU A 60 6.102 8.553 -2.717 1.00 0.00 N ATOM 892 CA GLU A 60 7.479 9.015 -2.847 1.00 0.00 C ATOM 893 C GLU A 60 7.559 10.238 -3.756 1.00 0.00 C ATOM 894 O GLU A 60 6.707 10.438 -4.622 1.00 0.00 O ATOM 895 CB GLU A 60 8.365 7.896 -3.399 1.00 0.00 C ATOM 896 CG GLU A 60 8.508 6.712 -2.458 1.00 0.00 C ATOM 897 CD GLU A 60 9.838 6.000 -2.613 1.00 0.00 C ATOM 898 OE1 GLU A 60 10.839 6.484 -2.044 1.00 0.00 O ATOM 899 OE2 GLU A 60 9.878 4.961 -3.304 1.00 0.00 O ATOM 0 H GLU A 60 5.876 7.735 -3.282 1.00 0.00 H new ATOM 0 HA GLU A 60 7.836 9.297 -1.856 1.00 0.00 H new ATOM 0 HB2 GLU A 60 7.950 7.549 -4.345 1.00 0.00 H new ATOM 0 HB3 GLU A 60 9.354 8.300 -3.614 1.00 0.00 H new ATOM 0 HG2 GLU A 60 8.402 7.056 -1.429 1.00 0.00 H new ATOM 0 HG3 GLU A 60 7.699 6.006 -2.643 1.00 0.00 H new ATOM 938 N THR A 64 6.335 7.255 -7.782 1.00 0.00 N ATOM 939 CA THR A 64 6.386 5.902 -7.242 1.00 0.00 C ATOM 940 C THR A 64 5.966 5.880 -5.776 1.00 0.00 C ATOM 941 O THR A 64 5.950 6.914 -5.110 1.00 0.00 O ATOM 942 CB THR A 64 7.798 5.300 -7.369 1.00 0.00 C ATOM 943 OG1 THR A 64 8.730 6.069 -6.601 1.00 0.00 O ATOM 944 CG2 THR A 64 8.241 5.262 -8.824 1.00 0.00 C ATOM 0 HA THR A 64 5.689 5.301 -7.826 1.00 0.00 H new ATOM 0 HB THR A 64 7.769 4.279 -6.988 1.00 0.00 H new ATOM 0 HG1 THR A 64 8.419 6.997 -6.543 1.00 0.00 H new ATOM 0 HG21 THR A 64 9.241 4.833 -8.889 1.00 0.00 H new ATOM 0 HG22 THR A 64 7.546 4.651 -9.400 1.00 0.00 H new ATOM 0 HG23 THR A 64 8.254 6.275 -9.227 1.00 0.00 H new ATOM 952 N TRP A 65 5.629 4.694 -5.281 1.00 0.00 N ATOM 953 CA TRP A 65 5.210 4.538 -3.893 1.00 0.00 C ATOM 954 C TRP A 65 5.561 3.148 -3.372 1.00 0.00 C ATOM 955 O TRP A 65 5.614 2.184 -4.136 1.00 0.00 O ATOM 956 CB TRP A 65 3.705 4.779 -3.763 1.00 0.00 C ATOM 957 CG TRP A 65 2.874 3.704 -4.394 1.00 0.00 C ATOM 958 CD1 TRP A 65 2.215 3.772 -5.588 1.00 0.00 C ATOM 959 CD2 TRP A 65 2.612 2.400 -3.863 1.00 0.00 C ATOM 960 NE1 TRP A 65 1.559 2.590 -5.832 1.00 0.00 N ATOM 961 CE2 TRP A 65 1.787 1.731 -4.789 1.00 0.00 C ATOM 962 CE3 TRP A 65 2.995 1.732 -2.697 1.00 0.00 C ATOM 963 CZ2 TRP A 65 1.340 0.429 -4.582 1.00 0.00 C ATOM 964 CZ3 TRP A 65 2.550 0.440 -2.493 1.00 0.00 C ATOM 965 CH2 TRP A 65 1.730 -0.201 -3.431 1.00 0.00 C ATOM 0 H TRP A 65 5.638 3.828 -5.819 1.00 0.00 H new ATOM 0 HA TRP A 65 5.742 5.276 -3.293 1.00 0.00 H new ATOM 0 HB2 TRP A 65 3.447 4.855 -2.707 1.00 0.00 H new ATOM 0 HB3 TRP A 65 3.457 5.736 -4.222 1.00 0.00 H new ATOM 0 HD1 TRP A 65 2.210 4.630 -6.244 1.00 0.00 H new ATOM 0 HE1 TRP A 65 0.994 2.385 -6.656 1.00 0.00 H new ATOM 0 HE3 TRP A 65 3.628 2.217 -1.968 1.00 0.00 H new ATOM 0 HZ2 TRP A 65 0.708 -0.067 -5.304 1.00 0.00 H new ATOM 0 HZ3 TRP A 65 2.839 -0.085 -1.595 1.00 0.00 H new ATOM 0 HH2 TRP A 65 1.399 -1.212 -3.242 1.00 0.00 H new ATOM 976 N ARG A 66 5.800 3.053 -2.068 1.00 0.00 N ATOM 977 CA ARG A 66 6.147 1.781 -1.446 1.00 0.00 C ATOM 978 C ARG A 66 5.420 1.611 -0.115 1.00 0.00 C ATOM 979 O ARG A 66 4.883 2.570 0.439 1.00 0.00 O ATOM 980 CB ARG A 66 7.658 1.691 -1.229 1.00 0.00 C ATOM 981 CG ARG A 66 8.412 1.130 -2.424 1.00 0.00 C ATOM 982 CD ARG A 66 9.895 1.459 -2.351 1.00 0.00 C ATOM 983 NE ARG A 66 10.594 1.115 -3.587 1.00 0.00 N ATOM 984 CZ ARG A 66 11.910 0.958 -3.667 1.00 0.00 C ATOM 985 NH1 ARG A 66 12.667 1.111 -2.590 1.00 0.00 N ATOM 986 NH2 ARG A 66 12.472 0.645 -4.828 1.00 0.00 N ATOM 0 H ARG A 66 5.760 3.841 -1.422 1.00 0.00 H new ATOM 0 HA ARG A 66 5.835 0.980 -2.116 1.00 0.00 H new ATOM 0 HB2 ARG A 66 8.044 2.685 -1.000 1.00 0.00 H new ATOM 0 HB3 ARG A 66 7.855 1.065 -0.359 1.00 0.00 H new ATOM 0 HG2 ARG A 66 8.280 0.049 -2.464 1.00 0.00 H new ATOM 0 HG3 ARG A 66 7.993 1.537 -3.344 1.00 0.00 H new ATOM 0 HD2 ARG A 66 10.021 2.522 -2.147 1.00 0.00 H new ATOM 0 HD3 ARG A 66 10.345 0.920 -1.518 1.00 0.00 H new ATOM 0 HE ARG A 66 10.041 0.989 -4.435 1.00 0.00 H new ATOM 0 HH11 ARG A 66 12.239 1.350 -1.696 1.00 0.00 H new ATOM 0 HH12 ARG A 66 13.678 0.990 -2.656 1.00 0.00 H new ATOM 0 HH21 ARG A 66 11.893 0.525 -5.659 1.00 0.00 H new ATOM 0 HH22 ARG A 66 13.483 0.524 -4.889 1.00 0.00 H new ATOM 1000 N CYS A 67 5.407 0.383 0.393 1.00 0.00 N ATOM 1001 CA CYS A 67 4.747 0.085 1.658 1.00 0.00 C ATOM 1002 C CYS A 67 5.548 0.637 2.834 1.00 0.00 C ATOM 1003 O CYS A 67 6.749 0.884 2.720 1.00 0.00 O ATOM 1004 CB CYS A 67 4.561 -1.425 1.818 1.00 0.00 C ATOM 1005 SG CYS A 67 6.121 -2.367 1.844 1.00 0.00 S ATOM 0 H CYS A 67 5.847 -0.422 -0.053 1.00 0.00 H new ATOM 0 HA CYS A 67 3.769 0.566 1.650 1.00 0.00 H new ATOM 0 HB2 CYS A 67 4.017 -1.617 2.743 1.00 0.00 H new ATOM 0 HB3 CYS A 67 3.940 -1.793 1.001 1.00 0.00 H new ATOM 0 HG CYS A 67 6.114 -3.245 0.886 1.00 0.00 H new ATOM 1010 N LYS A 68 4.875 0.829 3.963 1.00 0.00 N ATOM 1011 CA LYS A 68 5.522 1.350 5.161 1.00 0.00 C ATOM 1012 C LYS A 68 6.895 0.715 5.358 1.00 0.00 C ATOM 1013 O LYS A 68 7.891 1.412 5.552 1.00 0.00 O ATOM 1014 CB LYS A 68 4.649 1.093 6.391 1.00 0.00 C ATOM 1015 CG LYS A 68 3.222 1.590 6.239 1.00 0.00 C ATOM 1016 CD LYS A 68 3.177 3.090 5.996 1.00 0.00 C ATOM 1017 CE LYS A 68 1.937 3.717 6.612 1.00 0.00 C ATOM 1018 NZ LYS A 68 2.044 3.819 8.094 1.00 0.00 N ATOM 0 H LYS A 68 3.880 0.631 4.074 1.00 0.00 H new ATOM 0 HA LYS A 68 5.653 2.425 5.034 1.00 0.00 H new ATOM 0 HB2 LYS A 68 4.632 0.023 6.597 1.00 0.00 H new ATOM 0 HB3 LYS A 68 5.103 1.577 7.256 1.00 0.00 H new ATOM 0 HG2 LYS A 68 2.742 1.071 5.409 1.00 0.00 H new ATOM 0 HG3 LYS A 68 2.654 1.349 7.137 1.00 0.00 H new ATOM 0 HD2 LYS A 68 4.068 3.555 6.417 1.00 0.00 H new ATOM 0 HD3 LYS A 68 3.191 3.287 4.924 1.00 0.00 H new ATOM 0 HE2 LYS A 68 1.785 4.710 6.190 1.00 0.00 H new ATOM 0 HE3 LYS A 68 1.062 3.122 6.351 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 1.272 4.414 8.458 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 1.977 2.870 8.513 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 2.958 4.245 8.348 1.00 0.00 H new ATOM 1032 N VAL A 69 6.941 -0.613 5.305 1.00 0.00 N ATOM 1033 CA VAL A 69 8.193 -1.341 5.475 1.00 0.00 C ATOM 1034 C VAL A 69 9.230 -0.899 4.449 1.00 0.00 C ATOM 1035 O VAL A 69 10.371 -0.591 4.796 1.00 0.00 O ATOM 1036 CB VAL A 69 7.978 -2.861 5.348 1.00 0.00 C ATOM 1037 CG1 VAL A 69 9.277 -3.608 5.612 1.00 0.00 C ATOM 1038 CG2 VAL A 69 6.885 -3.326 6.299 1.00 0.00 C ATOM 0 H VAL A 69 6.126 -1.206 5.146 1.00 0.00 H new ATOM 0 HA VAL A 69 8.558 -1.114 6.477 1.00 0.00 H new ATOM 0 HB VAL A 69 7.660 -3.081 4.329 1.00 0.00 H new ATOM 0 HG11 VAL A 69 9.106 -4.680 5.518 1.00 0.00 H new ATOM 0 HG12 VAL A 69 10.030 -3.296 4.888 1.00 0.00 H new ATOM 0 HG13 VAL A 69 9.627 -3.384 6.619 1.00 0.00 H new ATOM 0 HG21 VAL A 69 6.747 -4.402 6.196 1.00 0.00 H new ATOM 0 HG22 VAL A 69 7.172 -3.094 7.325 1.00 0.00 H new ATOM 0 HG23 VAL A 69 5.952 -2.816 6.059 1.00 0.00 H new ATOM 1048 N CYS A 70 8.827 -0.868 3.183 1.00 0.00 N ATOM 1049 CA CYS A 70 9.720 -0.463 2.105 1.00 0.00 C ATOM 1050 C CYS A 70 10.118 1.003 2.250 1.00 0.00 C ATOM 1051 O CYS A 70 11.253 1.317 2.607 1.00 0.00 O ATOM 1052 CB CYS A 70 9.051 -0.689 0.748 1.00 0.00 C ATOM 1053 SG CYS A 70 9.250 -2.378 0.093 1.00 0.00 S ATOM 0 H CYS A 70 7.886 -1.119 2.879 1.00 0.00 H new ATOM 0 HA CYS A 70 10.621 -1.074 2.165 1.00 0.00 H new ATOM 0 HB2 CYS A 70 7.987 -0.469 0.838 1.00 0.00 H new ATOM 0 HB3 CYS A 70 9.463 0.019 0.029 1.00 0.00 H new ATOM 0 HG CYS A 70 8.312 -2.621 -0.774 1.00 0.00 H new ATOM 1058 N SER A 71 9.175 1.897 1.970 1.00 0.00 N ATOM 1059 CA SER A 71 9.427 3.330 2.066 1.00 0.00 C ATOM 1060 C SER A 71 9.950 3.698 3.451 1.00 0.00 C ATOM 1061 O SER A 71 10.812 4.565 3.592 1.00 0.00 O ATOM 1062 CB SER A 71 8.149 4.115 1.765 1.00 0.00 C ATOM 1063 OG SER A 71 8.065 4.445 0.390 1.00 0.00 O ATOM 0 H SER A 71 8.229 1.654 1.675 1.00 0.00 H new ATOM 0 HA SER A 71 10.187 3.591 1.329 1.00 0.00 H new ATOM 0 HB2 SER A 71 7.279 3.525 2.054 1.00 0.00 H new ATOM 0 HB3 SER A 71 8.129 5.026 2.363 1.00 0.00 H new ATOM 0 HG SER A 71 7.869 5.400 0.294 1.00 0.00 H new