USER MOD reduce.3.24.130724 H: found=0, std=0, add=358, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 352 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 3:sc= 2.31 USER MOD Set 1.2: A 48 CYS SG : rot -13:sc= -1.13 USER MOD Set 1.3: A 69 CYS SG : rot -25:sc= 0.28 USER MOD Set 1.4: A 72 CYS SG : rot -146:sc= -6.9 USER MOD Set 2.1: A 28 CYS SG : rot 40:sc= 0.599 USER MOD Set 2.2: A 31 CYS SG : rot -53:sc= 0.291 USER MOD Set 2.3: A 53 HIS : no HE2:sc= -1.23 X(o=-3.5,f=-3.8) USER MOD Set 2.4: A 56 CYS SG : rot -171:sc= -3.16 USER MOD Set 3.1: A 6 THR OG1 : rot 180:sc= 0 USER MOD Set 3.2: A 40 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Set 4.1: A 5 GLN : amide:sc= -0.0427 X(o=-0.043,f=-0.52) USER MOD Set 4.2: A 39 SER OG : rot 160:sc= 0 USER MOD Single : A 1 ALA N :NH3+ -159:sc= 0.496 (180deg=0.377) USER MOD Single : A 3 THR OG1 : rot 180:sc= -0.456 USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 32 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 47 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 49 ASN : amide:sc= -0.0547 X(o=-0.055,f=-0.083) USER MOD Single : A 54 GLN : amide:sc= -0.809 K(o=-0.81,f=-3.9!) USER MOD Single : A 57 TYR OH : rot 180:sc= 0 USER MOD Single : A 61 TYR OH : rot 180:sc= 0 USER MOD Single : A 66 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 71 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -1.844 -2.892 8.997 1.00 0.00 N ATOM 2 CA ALA A 1 -1.129 -2.642 7.714 1.00 0.00 C ATOM 3 C ALA A 1 -1.240 -1.179 7.293 1.00 0.00 C ATOM 4 O ALA A 1 -2.344 -0.649 7.144 1.00 0.00 O ATOM 5 CB ALA A 1 -1.673 -3.546 6.613 1.00 0.00 C ATOM 0 H1 ALA A 1 -1.474 -3.758 9.438 1.00 0.00 H new ATOM 0 H2 ALA A 1 -1.697 -2.087 9.639 1.00 0.00 H new ATOM 0 H3 ALA A 1 -2.861 -3.005 8.811 1.00 0.00 H new ATOM 0 HA ALA A 1 -0.075 -2.871 7.872 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -1.139 -3.349 5.684 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -1.535 -4.589 6.897 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -2.735 -3.347 6.470 1.00 0.00 H new ATOM 13 N ARG A 2 -0.089 -0.532 7.103 1.00 0.00 N ATOM 14 CA ARG A 2 -0.051 0.870 6.700 1.00 0.00 C ATOM 15 C ARG A 2 -0.621 1.054 5.294 1.00 0.00 C ATOM 16 O ARG A 2 -0.117 0.477 4.327 1.00 0.00 O ATOM 17 CB ARG A 2 1.384 1.397 6.757 1.00 0.00 C ATOM 18 CG ARG A 2 1.711 2.124 8.053 1.00 0.00 C ATOM 19 CD ARG A 2 3.191 2.452 8.158 1.00 0.00 C ATOM 20 NE ARG A 2 4.034 1.293 7.864 1.00 0.00 N ATOM 21 CZ ARG A 2 4.567 1.034 6.664 1.00 0.00 C ATOM 22 NH1 ARG A 2 4.348 1.850 5.632 1.00 0.00 N ATOM 23 NH2 ARG A 2 5.316 -0.047 6.494 1.00 0.00 N ATOM 0 H ARG A 2 0.829 -0.960 7.223 1.00 0.00 H new ATOM 0 HA ARG A 2 -0.669 1.438 7.395 1.00 0.00 H new ATOM 0 HB2 ARG A 2 2.074 0.563 6.633 1.00 0.00 H new ATOM 0 HB3 ARG A 2 1.548 2.074 5.918 1.00 0.00 H new ATOM 0 HG2 ARG A 2 1.130 3.044 8.110 1.00 0.00 H new ATOM 0 HG3 ARG A 2 1.414 1.507 8.901 1.00 0.00 H new ATOM 0 HD2 ARG A 2 3.433 3.260 7.467 1.00 0.00 H new ATOM 0 HD3 ARG A 2 3.411 2.814 9.162 1.00 0.00 H new ATOM 0 HE ARG A 2 4.228 0.640 8.623 1.00 0.00 H new ATOM 0 HH11 ARG A 2 3.769 2.681 5.753 1.00 0.00 H new ATOM 0 HH12 ARG A 2 4.759 1.643 4.722 1.00 0.00 H new ATOM 0 HH21 ARG A 2 5.485 -0.679 7.277 1.00 0.00 H new ATOM 0 HH22 ARG A 2 5.723 -0.247 5.580 1.00 0.00 H new ATOM 37 N THR A 3 -1.675 1.865 5.193 1.00 0.00 N ATOM 38 CA THR A 3 -2.322 2.132 3.912 1.00 0.00 C ATOM 39 C THR A 3 -2.274 3.621 3.574 1.00 0.00 C ATOM 40 O THR A 3 -2.471 4.471 4.446 1.00 0.00 O ATOM 41 CB THR A 3 -3.780 1.656 3.937 1.00 0.00 C ATOM 42 OG1 THR A 3 -3.920 0.482 4.722 1.00 0.00 O ATOM 43 CG2 THR A 3 -4.331 1.354 2.560 1.00 0.00 C ATOM 0 H THR A 3 -2.098 2.348 5.986 1.00 0.00 H new ATOM 0 HA THR A 3 -1.778 1.582 3.144 1.00 0.00 H new ATOM 0 HB THR A 3 -4.344 2.484 4.368 1.00 0.00 H new ATOM 0 HG1 THR A 3 -4.858 0.200 4.724 1.00 0.00 H new ATOM 0 HG21 THR A 3 -5.366 1.022 2.647 1.00 0.00 H new ATOM 0 HG22 THR A 3 -4.289 2.254 1.946 1.00 0.00 H new ATOM 0 HG23 THR A 3 -3.736 0.568 2.094 1.00 0.00 H new ATOM 51 N LYS A 4 -2.023 3.929 2.301 1.00 0.00 N ATOM 52 CA LYS A 4 -1.963 5.315 1.840 1.00 0.00 C ATOM 53 C LYS A 4 -3.071 5.587 0.824 1.00 0.00 C ATOM 54 O LYS A 4 -3.219 4.853 -0.157 1.00 0.00 O ATOM 55 CB LYS A 4 -0.593 5.622 1.219 1.00 0.00 C ATOM 56 CG LYS A 4 -0.080 7.022 1.539 1.00 0.00 C ATOM 57 CD LYS A 4 1.092 7.415 0.648 1.00 0.00 C ATOM 58 CE LYS A 4 2.424 7.281 1.377 1.00 0.00 C ATOM 59 NZ LYS A 4 3.346 8.416 1.081 1.00 0.00 N ATOM 0 H LYS A 4 -1.858 3.236 1.571 1.00 0.00 H new ATOM 0 HA LYS A 4 -2.107 5.966 2.702 1.00 0.00 H new ATOM 0 HB2 LYS A 4 0.131 4.888 1.574 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -0.659 5.506 0.137 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -0.889 7.742 1.414 1.00 0.00 H new ATOM 0 HG3 LYS A 4 0.227 7.066 2.584 1.00 0.00 H new ATOM 0 HD2 LYS A 4 1.099 6.786 -0.242 1.00 0.00 H new ATOM 0 HD3 LYS A 4 0.964 8.443 0.310 1.00 0.00 H new ATOM 0 HE2 LYS A 4 2.245 7.231 2.451 1.00 0.00 H new ATOM 0 HE3 LYS A 4 2.901 6.344 1.090 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 4.238 8.282 1.598 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 3.539 8.449 0.060 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 2.904 9.309 1.379 1.00 0.00 H new ATOM 73 N GLN A 5 -3.848 6.641 1.067 1.00 0.00 N ATOM 74 CA GLN A 5 -4.948 7.012 0.178 1.00 0.00 C ATOM 75 C GLN A 5 -4.612 8.282 -0.596 1.00 0.00 C ATOM 76 O GLN A 5 -4.533 9.370 -0.021 1.00 0.00 O ATOM 77 CB GLN A 5 -6.240 7.211 0.977 1.00 0.00 C ATOM 78 CG GLN A 5 -7.507 7.091 0.140 1.00 0.00 C ATOM 79 CD GLN A 5 -8.598 8.054 0.578 1.00 0.00 C ATOM 80 OE1 GLN A 5 -8.623 8.505 1.723 1.00 0.00 O ATOM 81 NE2 GLN A 5 -9.512 8.369 -0.334 1.00 0.00 N ATOM 0 H GLN A 5 -3.736 7.255 1.874 1.00 0.00 H new ATOM 0 HA GLN A 5 -5.096 6.200 -0.534 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -6.276 6.475 1.780 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -6.218 8.195 1.446 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -7.264 7.276 -0.906 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -7.883 6.070 0.204 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -9.454 7.973 -1.272 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -10.271 9.007 -0.096 1.00 0.00 H new ATOM 90 N THR A 6 -4.411 8.133 -1.903 1.00 0.00 N ATOM 91 CA THR A 6 -4.078 9.262 -2.765 1.00 0.00 C ATOM 92 C THR A 6 -5.136 9.447 -3.854 1.00 0.00 C ATOM 93 O THR A 6 -5.559 8.480 -4.491 1.00 0.00 O ATOM 94 CB THR A 6 -2.690 9.058 -3.391 1.00 0.00 C ATOM 95 OG1 THR A 6 -2.721 8.062 -4.400 1.00 0.00 O ATOM 96 CG2 THR A 6 -1.634 8.655 -2.384 1.00 0.00 C ATOM 0 H THR A 6 -4.473 7.238 -2.389 1.00 0.00 H new ATOM 0 HA THR A 6 -4.059 10.166 -2.157 1.00 0.00 H new ATOM 0 HB THR A 6 -2.425 10.029 -3.810 1.00 0.00 H new ATOM 0 HG1 THR A 6 -1.825 7.955 -4.781 1.00 0.00 H new ATOM 0 HG21 THR A 6 -0.678 8.527 -2.891 1.00 0.00 H new ATOM 0 HG22 THR A 6 -1.541 9.431 -1.624 1.00 0.00 H new ATOM 0 HG23 THR A 6 -1.922 7.716 -1.911 1.00 0.00 H new ATOM 355 N ALA A 26 4.293 5.163 -2.027 1.00 0.00 N ATOM 356 CA ALA A 26 4.601 3.790 -2.436 1.00 0.00 C ATOM 357 C ALA A 26 4.244 3.550 -3.904 1.00 0.00 C ATOM 358 O ALA A 26 3.493 4.320 -4.503 1.00 0.00 O ATOM 359 CB ALA A 26 3.862 2.801 -1.546 1.00 0.00 C ATOM 0 HA ALA A 26 5.675 3.639 -2.325 1.00 0.00 H new ATOM 0 HB1 ALA A 26 4.098 1.784 -1.858 1.00 0.00 H new ATOM 0 HB2 ALA A 26 4.170 2.943 -0.510 1.00 0.00 H new ATOM 0 HB3 ALA A 26 2.788 2.967 -1.631 1.00 0.00 H new ATOM 365 N VAL A 27 4.788 2.472 -4.474 1.00 0.00 N ATOM 366 CA VAL A 27 4.530 2.128 -5.873 1.00 0.00 C ATOM 367 C VAL A 27 3.998 0.700 -6.008 1.00 0.00 C ATOM 368 O VAL A 27 4.706 -0.267 -5.722 1.00 0.00 O ATOM 369 CB VAL A 27 5.799 2.286 -6.741 1.00 0.00 C ATOM 370 CG1 VAL A 27 6.223 3.748 -6.808 1.00 0.00 C ATOM 371 CG2 VAL A 27 6.936 1.419 -6.212 1.00 0.00 C ATOM 0 H VAL A 27 5.409 1.824 -3.989 1.00 0.00 H new ATOM 0 HA VAL A 27 3.771 2.824 -6.230 1.00 0.00 H new ATOM 0 HB VAL A 27 5.562 1.949 -7.750 1.00 0.00 H new ATOM 0 HG11 VAL A 27 7.118 3.839 -7.423 1.00 0.00 H new ATOM 0 HG12 VAL A 27 5.419 4.340 -7.246 1.00 0.00 H new ATOM 0 HG13 VAL A 27 6.435 4.112 -5.803 1.00 0.00 H new ATOM 0 HG21 VAL A 27 7.816 1.550 -6.841 1.00 0.00 H new ATOM 0 HG22 VAL A 27 7.174 1.714 -5.190 1.00 0.00 H new ATOM 0 HG23 VAL A 27 6.632 0.372 -6.226 1.00 0.00 H new ATOM 381 N CYS A 28 2.741 0.579 -6.437 1.00 0.00 N ATOM 382 CA CYS A 28 2.101 -0.725 -6.602 1.00 0.00 C ATOM 383 C CYS A 28 2.801 -1.573 -7.668 1.00 0.00 C ATOM 384 O CYS A 28 3.394 -1.042 -8.610 1.00 0.00 O ATOM 385 CB CYS A 28 0.625 -0.539 -6.956 1.00 0.00 C ATOM 386 SG CYS A 28 -0.238 -2.082 -7.390 1.00 0.00 S ATOM 0 H CYS A 28 2.145 1.371 -6.677 1.00 0.00 H new ATOM 0 HA CYS A 28 2.183 -1.259 -5.655 1.00 0.00 H new ATOM 0 HB2 CYS A 28 0.116 -0.076 -6.111 1.00 0.00 H new ATOM 0 HB3 CYS A 28 0.548 0.155 -7.793 1.00 0.00 H new ATOM 0 HG CYS A 28 0.157 -3.037 -6.601 1.00 0.00 H new ATOM 391 N SER A 29 2.724 -2.896 -7.505 1.00 0.00 N ATOM 392 CA SER A 29 3.348 -3.832 -8.441 1.00 0.00 C ATOM 393 C SER A 29 2.320 -4.463 -9.386 1.00 0.00 C ATOM 394 O SER A 29 2.644 -4.783 -10.530 1.00 0.00 O ATOM 395 CB SER A 29 4.101 -4.928 -7.676 1.00 0.00 C ATOM 396 OG SER A 29 3.242 -5.998 -7.319 1.00 0.00 O ATOM 0 H SER A 29 2.234 -3.344 -6.731 1.00 0.00 H new ATOM 0 HA SER A 29 4.054 -3.265 -9.048 1.00 0.00 H new ATOM 0 HB2 SER A 29 4.918 -5.306 -8.290 1.00 0.00 H new ATOM 0 HB3 SER A 29 4.548 -4.504 -6.777 1.00 0.00 H new ATOM 0 HG SER A 29 3.753 -6.680 -6.835 1.00 0.00 H new ATOM 402 N ILE A 30 1.082 -4.643 -8.908 1.00 0.00 N ATOM 403 CA ILE A 30 0.030 -5.237 -9.729 1.00 0.00 C ATOM 404 C ILE A 30 -0.377 -4.299 -10.867 1.00 0.00 C ATOM 405 O ILE A 30 -0.802 -4.749 -11.932 1.00 0.00 O ATOM 406 CB ILE A 30 -1.222 -5.582 -8.883 1.00 0.00 C ATOM 407 CG1 ILE A 30 -0.971 -6.841 -8.045 1.00 0.00 C ATOM 408 CG2 ILE A 30 -2.445 -5.774 -9.777 1.00 0.00 C ATOM 409 CD1 ILE A 30 -0.621 -6.552 -6.599 1.00 0.00 C ATOM 0 H ILE A 30 0.790 -4.387 -7.965 1.00 0.00 H new ATOM 0 HA ILE A 30 0.438 -6.156 -10.149 1.00 0.00 H new ATOM 0 HB ILE A 30 -1.418 -4.748 -8.210 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -1.861 -7.470 -8.075 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -0.161 -7.413 -8.498 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -3.311 -6.015 -9.161 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -2.638 -4.856 -10.331 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -2.259 -6.588 -10.477 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -0.458 -7.491 -6.070 1.00 0.00 H new ATOM 0 HD12 ILE A 30 0.286 -5.949 -6.558 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -1.440 -6.008 -6.128 1.00 0.00 H new ATOM 421 N CYS A 31 -0.256 -2.994 -10.629 1.00 0.00 N ATOM 422 CA CYS A 31 -0.625 -1.996 -11.623 1.00 0.00 C ATOM 423 C CYS A 31 0.384 -0.846 -11.656 1.00 0.00 C ATOM 424 O CYS A 31 1.064 -0.576 -10.663 1.00 0.00 O ATOM 425 CB CYS A 31 -2.034 -1.477 -11.319 1.00 0.00 C ATOM 426 SG CYS A 31 -2.098 -0.169 -10.050 1.00 0.00 S ATOM 0 H CYS A 31 0.096 -2.606 -9.754 1.00 0.00 H new ATOM 0 HA CYS A 31 -0.617 -2.460 -12.609 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -2.474 -1.094 -12.240 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -2.653 -2.313 -10.993 1.00 0.00 H new ATOM 0 HG CYS A 31 -1.483 -0.573 -8.979 1.00 0.00 H new ATOM 431 N MET A 32 0.478 -0.177 -12.805 1.00 0.00 N ATOM 432 CA MET A 32 1.406 0.946 -12.975 1.00 0.00 C ATOM 433 C MET A 32 0.682 2.283 -12.812 1.00 0.00 C ATOM 434 O MET A 32 0.986 3.253 -13.510 1.00 0.00 O ATOM 435 CB MET A 32 2.079 0.877 -14.355 1.00 0.00 C ATOM 436 CG MET A 32 1.103 0.919 -15.523 1.00 0.00 C ATOM 437 SD MET A 32 1.923 1.205 -17.104 1.00 0.00 S ATOM 438 CE MET A 32 0.787 2.360 -17.872 1.00 0.00 C ATOM 0 H MET A 32 -0.077 -0.392 -13.634 1.00 0.00 H new ATOM 0 HA MET A 32 2.171 0.873 -12.202 1.00 0.00 H new ATOM 0 HB2 MET A 32 2.778 1.708 -14.449 1.00 0.00 H new ATOM 0 HB3 MET A 32 2.664 -0.040 -14.417 1.00 0.00 H new ATOM 0 HG2 MET A 32 0.555 -0.022 -15.567 1.00 0.00 H new ATOM 0 HG3 MET A 32 0.370 1.707 -15.351 1.00 0.00 H new ATOM 0 HE1 MET A 32 1.158 2.633 -18.860 1.00 0.00 H new ATOM 0 HE2 MET A 32 -0.194 1.896 -17.968 1.00 0.00 H new ATOM 0 HE3 MET A 32 0.706 3.255 -17.255 1.00 0.00 H new ATOM 524 N SER A 39 -9.469 7.648 -6.556 1.00 0.00 N ATOM 525 CA SER A 39 -8.678 7.392 -5.350 1.00 0.00 C ATOM 526 C SER A 39 -8.264 5.920 -5.259 1.00 0.00 C ATOM 527 O SER A 39 -8.935 5.041 -5.802 1.00 0.00 O ATOM 528 CB SER A 39 -9.473 7.784 -4.102 1.00 0.00 C ATOM 529 OG SER A 39 -8.858 8.866 -3.421 1.00 0.00 O ATOM 0 HA SER A 39 -7.775 7.999 -5.409 1.00 0.00 H new ATOM 0 HB2 SER A 39 -10.488 8.060 -4.386 1.00 0.00 H new ATOM 0 HB3 SER A 39 -9.551 6.927 -3.433 1.00 0.00 H new ATOM 0 HG SER A 39 -9.515 9.302 -2.839 1.00 0.00 H new ATOM 535 N ASN A 40 -7.152 5.663 -4.565 1.00 0.00 N ATOM 536 CA ASN A 40 -6.639 4.299 -4.395 1.00 0.00 C ATOM 537 C ASN A 40 -5.956 4.134 -3.034 1.00 0.00 C ATOM 538 O ASN A 40 -5.491 5.111 -2.443 1.00 0.00 O ATOM 539 CB ASN A 40 -5.653 3.954 -5.518 1.00 0.00 C ATOM 540 CG ASN A 40 -4.618 5.043 -5.745 1.00 0.00 C ATOM 541 OD1 ASN A 40 -4.811 5.931 -6.576 1.00 0.00 O ATOM 542 ND2 ASN A 40 -3.514 4.984 -5.009 1.00 0.00 N ATOM 0 H ASN A 40 -6.588 6.382 -4.111 1.00 0.00 H new ATOM 0 HA ASN A 40 -7.486 3.615 -4.441 1.00 0.00 H new ATOM 0 HB2 ASN A 40 -5.145 3.021 -5.276 1.00 0.00 H new ATOM 0 HB3 ASN A 40 -6.206 3.786 -6.442 1.00 0.00 H new ATOM 0 HD21 ASN A 40 -2.788 5.691 -5.122 1.00 0.00 H new ATOM 0 HD22 ASN A 40 -3.393 4.232 -4.331 1.00 0.00 H new ATOM 549 N VAL A 41 -5.894 2.892 -2.548 1.00 0.00 N ATOM 550 CA VAL A 41 -5.265 2.602 -1.258 1.00 0.00 C ATOM 551 C VAL A 41 -4.115 1.605 -1.408 1.00 0.00 C ATOM 552 O VAL A 41 -4.338 0.405 -1.578 1.00 0.00 O ATOM 553 CB VAL A 41 -6.277 2.055 -0.224 1.00 0.00 C ATOM 554 CG1 VAL A 41 -7.241 3.144 0.217 1.00 0.00 C ATOM 555 CG2 VAL A 41 -7.032 0.851 -0.775 1.00 0.00 C ATOM 0 H VAL A 41 -6.270 2.074 -3.027 1.00 0.00 H new ATOM 0 HA VAL A 41 -4.875 3.552 -0.893 1.00 0.00 H new ATOM 0 HB VAL A 41 -5.716 1.724 0.650 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -7.943 2.736 0.944 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -6.682 3.962 0.672 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -7.790 3.516 -0.648 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -7.736 0.489 -0.026 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -7.576 1.143 -1.673 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -6.324 0.059 -1.021 1.00 0.00 H new ATOM 565 N ILE A 42 -2.884 2.110 -1.338 1.00 0.00 N ATOM 566 CA ILE A 42 -1.701 1.259 -1.456 1.00 0.00 C ATOM 567 C ILE A 42 -1.303 0.701 -0.088 1.00 0.00 C ATOM 568 O ILE A 42 -1.537 1.339 0.941 1.00 0.00 O ATOM 569 CB ILE A 42 -0.510 2.023 -2.083 1.00 0.00 C ATOM 570 CG1 ILE A 42 0.553 1.040 -2.592 1.00 0.00 C ATOM 571 CG2 ILE A 42 0.100 3.007 -1.089 1.00 0.00 C ATOM 572 CD1 ILE A 42 0.921 1.250 -4.045 1.00 0.00 C ATOM 0 H ILE A 42 -2.680 3.100 -1.201 1.00 0.00 H new ATOM 0 HA ILE A 42 -1.957 0.432 -2.118 1.00 0.00 H new ATOM 0 HB ILE A 42 -0.887 2.595 -2.931 1.00 0.00 H new ATOM 0 HG12 ILE A 42 1.450 1.138 -1.980 1.00 0.00 H new ATOM 0 HG13 ILE A 42 0.187 0.022 -2.461 1.00 0.00 H new ATOM 0 HG21 ILE A 42 0.934 3.528 -1.559 1.00 0.00 H new ATOM 0 HG22 ILE A 42 -0.655 3.731 -0.784 1.00 0.00 H new ATOM 0 HG23 ILE A 42 0.457 2.465 -0.213 1.00 0.00 H new ATOM 0 HD11 ILE A 42 1.677 0.521 -4.338 1.00 0.00 H new ATOM 0 HD12 ILE A 42 0.035 1.123 -4.667 1.00 0.00 H new ATOM 0 HD13 ILE A 42 1.317 2.257 -4.178 1.00 0.00 H new ATOM 584 N LEU A 43 -0.713 -0.493 -0.082 1.00 0.00 N ATOM 585 CA LEU A 43 -0.297 -1.136 1.161 1.00 0.00 C ATOM 586 C LEU A 43 1.186 -1.458 1.138 1.00 0.00 C ATOM 587 O LEU A 43 1.683 -2.054 0.186 1.00 0.00 O ATOM 588 CB LEU A 43 -1.098 -2.416 1.390 1.00 0.00 C ATOM 589 CG LEU A 43 -2.601 -2.211 1.565 1.00 0.00 C ATOM 590 CD1 LEU A 43 -3.333 -3.541 1.502 1.00 0.00 C ATOM 591 CD2 LEU A 43 -2.888 -1.504 2.879 1.00 0.00 C ATOM 0 H LEU A 43 -0.513 -1.034 -0.924 1.00 0.00 H new ATOM 0 HA LEU A 43 -0.488 -0.441 1.978 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -0.933 -3.086 0.546 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -0.709 -2.917 2.276 1.00 0.00 H new ATOM 0 HG LEU A 43 -2.962 -1.585 0.749 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -4.403 -3.374 1.629 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -3.151 -4.011 0.535 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -2.971 -4.194 2.297 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -3.963 -1.365 2.990 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -2.513 -2.107 3.706 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -2.394 -0.532 2.885 1.00 0.00 H new ATOM 603 N PHE A 44 1.886 -1.062 2.197 1.00 0.00 N ATOM 604 CA PHE A 44 3.321 -1.306 2.307 1.00 0.00 C ATOM 605 C PHE A 44 3.620 -2.267 3.450 1.00 0.00 C ATOM 606 O PHE A 44 3.079 -2.117 4.548 1.00 0.00 O ATOM 607 CB PHE A 44 4.055 0.016 2.538 1.00 0.00 C ATOM 608 CG PHE A 44 5.301 0.173 1.716 1.00 0.00 C ATOM 609 CD1 PHE A 44 5.220 0.349 0.346 1.00 0.00 C ATOM 610 CD2 PHE A 44 6.551 0.153 2.316 1.00 0.00 C ATOM 611 CE1 PHE A 44 6.364 0.503 -0.414 1.00 0.00 C ATOM 612 CE2 PHE A 44 7.697 0.304 1.561 1.00 0.00 C ATOM 613 CZ PHE A 44 7.604 0.480 0.194 1.00 0.00 C ATOM 0 H PHE A 44 1.482 -0.569 2.993 1.00 0.00 H new ATOM 0 HA PHE A 44 3.667 -1.757 1.377 1.00 0.00 H new ATOM 0 HB2 PHE A 44 3.378 0.840 2.314 1.00 0.00 H new ATOM 0 HB3 PHE A 44 4.316 0.096 3.593 1.00 0.00 H new ATOM 0 HD1 PHE A 44 4.253 0.366 -0.134 1.00 0.00 H new ATOM 0 HD2 PHE A 44 6.629 0.018 3.385 1.00 0.00 H new ATOM 0 HE1 PHE A 44 6.288 0.641 -1.482 1.00 0.00 H new ATOM 0 HE2 PHE A 44 8.665 0.285 2.039 1.00 0.00 H new ATOM 0 HZ PHE A 44 8.499 0.599 -0.398 1.00 0.00 H new ATOM 623 N CYS A 45 4.487 -3.250 3.201 1.00 0.00 N ATOM 624 CA CYS A 45 4.837 -4.214 4.242 1.00 0.00 C ATOM 625 C CYS A 45 5.573 -3.521 5.393 1.00 0.00 C ATOM 626 O CYS A 45 6.266 -2.523 5.184 1.00 0.00 O ATOM 627 CB CYS A 45 5.688 -5.355 3.684 1.00 0.00 C ATOM 628 SG CYS A 45 5.754 -6.801 4.787 1.00 0.00 S ATOM 0 H CYS A 45 4.951 -3.398 2.305 1.00 0.00 H new ATOM 0 HA CYS A 45 3.908 -4.640 4.622 1.00 0.00 H new ATOM 0 HB2 CYS A 45 5.287 -5.661 2.718 1.00 0.00 H new ATOM 0 HB3 CYS A 45 6.701 -4.993 3.509 1.00 0.00 H new ATOM 0 HG CYS A 45 4.990 -6.595 5.818 1.00 0.00 H new ATOM 633 N ASP A 46 5.407 -4.047 6.606 1.00 0.00 N ATOM 634 CA ASP A 46 6.043 -3.465 7.788 1.00 0.00 C ATOM 635 C ASP A 46 7.505 -3.901 7.944 1.00 0.00 C ATOM 636 O ASP A 46 8.257 -3.275 8.691 1.00 0.00 O ATOM 637 CB ASP A 46 5.246 -3.809 9.050 1.00 0.00 C ATOM 638 CG ASP A 46 4.244 -2.727 9.411 1.00 0.00 C ATOM 639 OD1 ASP A 46 4.601 -1.530 9.336 1.00 0.00 O ATOM 640 OD2 ASP A 46 3.099 -3.075 9.767 1.00 0.00 O ATOM 0 H ASP A 46 4.839 -4.873 6.796 1.00 0.00 H new ATOM 0 HA ASP A 46 6.045 -2.384 7.648 1.00 0.00 H new ATOM 0 HB2 ASP A 46 4.721 -4.752 8.900 1.00 0.00 H new ATOM 0 HB3 ASP A 46 5.934 -3.957 9.883 1.00 0.00 H new ATOM 645 N MET A 47 7.917 -4.946 7.223 1.00 0.00 N ATOM 646 CA MET A 47 9.298 -5.410 7.282 1.00 0.00 C ATOM 647 C MET A 47 9.849 -5.575 5.868 1.00 0.00 C ATOM 648 O MET A 47 10.896 -6.194 5.665 1.00 0.00 O ATOM 649 CB MET A 47 9.383 -6.737 8.045 1.00 0.00 C ATOM 650 CG MET A 47 9.957 -6.595 9.446 1.00 0.00 C ATOM 651 SD MET A 47 11.608 -7.307 9.595 1.00 0.00 S ATOM 652 CE MET A 47 12.444 -6.045 10.552 1.00 0.00 C ATOM 0 H MET A 47 7.316 -5.482 6.597 1.00 0.00 H new ATOM 0 HA MET A 47 9.897 -4.670 7.812 1.00 0.00 H new ATOM 0 HB2 MET A 47 8.386 -7.173 8.112 1.00 0.00 H new ATOM 0 HB3 MET A 47 9.999 -7.435 7.477 1.00 0.00 H new ATOM 0 HG2 MET A 47 9.995 -5.539 9.714 1.00 0.00 H new ATOM 0 HG3 MET A 47 9.290 -7.080 10.159 1.00 0.00 H new ATOM 0 HE1 MET A 47 13.478 -6.344 10.725 1.00 0.00 H new ATOM 0 HE2 MET A 47 12.426 -5.102 10.005 1.00 0.00 H new ATOM 0 HE3 MET A 47 11.938 -5.919 11.509 1.00 0.00 H new ATOM 662 N CYS A 48 9.117 -5.029 4.892 1.00 0.00 N ATOM 663 CA CYS A 48 9.494 -5.126 3.499 1.00 0.00 C ATOM 664 C CYS A 48 9.020 -3.905 2.709 1.00 0.00 C ATOM 665 O CYS A 48 8.509 -2.941 3.283 1.00 0.00 O ATOM 666 CB CYS A 48 8.877 -6.390 2.908 1.00 0.00 C ATOM 667 SG CYS A 48 9.188 -7.907 3.866 1.00 0.00 S ATOM 0 H CYS A 48 8.253 -4.512 5.055 1.00 0.00 H new ATOM 0 HA CYS A 48 10.581 -5.167 3.433 1.00 0.00 H new ATOM 0 HB2 CYS A 48 7.800 -6.246 2.821 1.00 0.00 H new ATOM 0 HB3 CYS A 48 9.263 -6.529 1.898 1.00 0.00 H new ATOM 0 HG CYS A 48 10.117 -7.681 4.747 1.00 0.00 H new ATOM 672 N ASN A 49 9.182 -3.968 1.388 1.00 0.00 N ATOM 673 CA ASN A 49 8.762 -2.888 0.498 1.00 0.00 C ATOM 674 C ASN A 49 7.566 -3.312 -0.362 1.00 0.00 C ATOM 675 O ASN A 49 7.205 -2.613 -1.312 1.00 0.00 O ATOM 676 CB ASN A 49 9.930 -2.458 -0.398 1.00 0.00 C ATOM 677 CG ASN A 49 10.574 -1.161 0.062 1.00 0.00 C ATOM 678 OD1 ASN A 49 10.802 -0.253 -0.738 1.00 0.00 O ATOM 679 ND2 ASN A 49 10.873 -1.064 1.354 1.00 0.00 N ATOM 0 H ASN A 49 9.605 -4.763 0.908 1.00 0.00 H new ATOM 0 HA ASN A 49 8.453 -2.043 1.114 1.00 0.00 H new ATOM 0 HB2 ASN A 49 10.682 -3.247 -0.412 1.00 0.00 H new ATOM 0 HB3 ASN A 49 9.573 -2.339 -1.421 1.00 0.00 H new ATOM 0 HD21 ASN A 49 11.307 -0.214 1.715 1.00 0.00 H new ATOM 0 HD22 ASN A 49 10.668 -1.839 1.985 1.00 0.00 H new ATOM 686 N LEU A 50 6.951 -4.457 -0.029 1.00 0.00 N ATOM 687 CA LEU A 50 5.802 -4.959 -0.778 1.00 0.00 C ATOM 688 C LEU A 50 4.690 -3.912 -0.819 1.00 0.00 C ATOM 689 O LEU A 50 3.883 -3.810 0.107 1.00 0.00 O ATOM 690 CB LEU A 50 5.285 -6.264 -0.155 1.00 0.00 C ATOM 691 CG LEU A 50 4.044 -6.860 -0.829 1.00 0.00 C ATOM 692 CD1 LEU A 50 4.441 -7.830 -1.933 1.00 0.00 C ATOM 693 CD2 LEU A 50 3.159 -7.552 0.200 1.00 0.00 C ATOM 0 H LEU A 50 7.234 -5.048 0.753 1.00 0.00 H new ATOM 0 HA LEU A 50 6.120 -5.164 -1.800 1.00 0.00 H new ATOM 0 HB2 LEU A 50 6.085 -7.004 -0.183 1.00 0.00 H new ATOM 0 HB3 LEU A 50 5.057 -6.081 0.895 1.00 0.00 H new ATOM 0 HG LEU A 50 3.477 -6.046 -1.281 1.00 0.00 H new ATOM 0 HD11 LEU A 50 3.544 -8.240 -2.397 1.00 0.00 H new ATOM 0 HD12 LEU A 50 5.030 -7.304 -2.685 1.00 0.00 H new ATOM 0 HD13 LEU A 50 5.034 -8.641 -1.509 1.00 0.00 H new ATOM 0 HD21 LEU A 50 2.283 -7.969 -0.296 1.00 0.00 H new ATOM 0 HD22 LEU A 50 3.719 -8.353 0.682 1.00 0.00 H new ATOM 0 HD23 LEU A 50 2.841 -6.829 0.951 1.00 0.00 H new ATOM 705 N ALA A 51 4.667 -3.131 -1.897 1.00 0.00 N ATOM 706 CA ALA A 51 3.672 -2.085 -2.065 1.00 0.00 C ATOM 707 C ALA A 51 2.617 -2.497 -3.089 1.00 0.00 C ATOM 708 O ALA A 51 2.887 -2.506 -4.288 1.00 0.00 O ATOM 709 CB ALA A 51 4.337 -0.786 -2.495 1.00 0.00 C ATOM 0 H ALA A 51 5.331 -3.207 -2.668 1.00 0.00 H new ATOM 0 HA ALA A 51 3.179 -1.930 -1.106 1.00 0.00 H new ATOM 0 HB1 ALA A 51 3.579 -0.012 -2.617 1.00 0.00 H new ATOM 0 HB2 ALA A 51 5.054 -0.475 -1.735 1.00 0.00 H new ATOM 0 HB3 ALA A 51 4.855 -0.939 -3.442 1.00 0.00 H new ATOM 715 N VAL A 52 1.423 -2.844 -2.612 1.00 0.00 N ATOM 716 CA VAL A 52 0.337 -3.259 -3.500 1.00 0.00 C ATOM 717 C VAL A 52 -1.022 -2.824 -2.957 1.00 0.00 C ATOM 718 O VAL A 52 -1.308 -3.010 -1.773 1.00 0.00 O ATOM 719 CB VAL A 52 0.326 -4.791 -3.709 1.00 0.00 C ATOM 720 CG1 VAL A 52 1.568 -5.237 -4.466 1.00 0.00 C ATOM 721 CG2 VAL A 52 0.218 -5.522 -2.378 1.00 0.00 C ATOM 0 H VAL A 52 1.183 -2.846 -1.621 1.00 0.00 H new ATOM 0 HA VAL A 52 0.516 -2.770 -4.458 1.00 0.00 H new ATOM 0 HB VAL A 52 -0.551 -5.044 -4.305 1.00 0.00 H new ATOM 0 HG11 VAL A 52 1.542 -6.318 -4.603 1.00 0.00 H new ATOM 0 HG12 VAL A 52 1.596 -4.748 -5.440 1.00 0.00 H new ATOM 0 HG13 VAL A 52 2.458 -4.965 -3.898 1.00 0.00 H new ATOM 0 HG21 VAL A 52 0.212 -6.598 -2.553 1.00 0.00 H new ATOM 0 HG22 VAL A 52 1.070 -5.261 -1.750 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -0.705 -5.231 -1.877 1.00 0.00 H new ATOM 731 N HIS A 53 -1.869 -2.261 -3.824 1.00 0.00 N ATOM 732 CA HIS A 53 -3.205 -1.836 -3.400 1.00 0.00 C ATOM 733 C HIS A 53 -3.999 -3.039 -2.886 1.00 0.00 C ATOM 734 O HIS A 53 -3.878 -4.140 -3.425 1.00 0.00 O ATOM 735 CB HIS A 53 -3.981 -1.177 -4.552 1.00 0.00 C ATOM 736 CG HIS A 53 -3.278 -0.023 -5.197 1.00 0.00 C ATOM 737 ND1 HIS A 53 -2.710 -0.139 -6.441 1.00 0.00 N ATOM 738 CD2 HIS A 53 -3.097 1.242 -4.746 1.00 0.00 C ATOM 739 CE1 HIS A 53 -2.200 1.047 -6.721 1.00 0.00 C ATOM 740 NE2 HIS A 53 -2.410 1.917 -5.722 1.00 0.00 N ATOM 0 H HIS A 53 -1.658 -2.091 -4.807 1.00 0.00 H new ATOM 0 HA HIS A 53 -3.079 -1.102 -2.604 1.00 0.00 H new ATOM 0 HB2 HIS A 53 -4.187 -1.931 -5.312 1.00 0.00 H new ATOM 0 HB3 HIS A 53 -4.944 -0.834 -4.174 1.00 0.00 H new ATOM 0 HD1 HIS A 53 -2.686 -0.972 -7.030 1.00 0.00 H new ATOM 0 HD2 HIS A 53 -3.430 1.642 -3.800 1.00 0.00 H new ATOM 0 HE1 HIS A 53 -1.680 1.286 -7.637 1.00 0.00 H new ATOM 748 N GLN A 54 -4.815 -2.827 -1.852 1.00 0.00 N ATOM 749 CA GLN A 54 -5.627 -3.910 -1.290 1.00 0.00 C ATOM 750 C GLN A 54 -6.632 -4.447 -2.316 1.00 0.00 C ATOM 751 O GLN A 54 -7.131 -5.564 -2.177 1.00 0.00 O ATOM 752 CB GLN A 54 -6.361 -3.445 -0.027 1.00 0.00 C ATOM 753 CG GLN A 54 -7.363 -2.323 -0.264 1.00 0.00 C ATOM 754 CD GLN A 54 -8.802 -2.779 -0.102 1.00 0.00 C ATOM 755 OE1 GLN A 54 -9.598 -2.703 -1.037 1.00 0.00 O ATOM 756 NE2 GLN A 54 -9.146 -3.255 1.092 1.00 0.00 N ATOM 0 H GLN A 54 -4.931 -1.925 -1.390 1.00 0.00 H new ATOM 0 HA GLN A 54 -4.948 -4.720 -1.022 1.00 0.00 H new ATOM 0 HB2 GLN A 54 -6.883 -4.296 0.411 1.00 0.00 H new ATOM 0 HB3 GLN A 54 -5.625 -3.111 0.705 1.00 0.00 H new ATOM 0 HG2 GLN A 54 -7.163 -1.510 0.434 1.00 0.00 H new ATOM 0 HG3 GLN A 54 -7.224 -1.923 -1.268 1.00 0.00 H new ATOM 0 HE21 GLN A 54 -8.455 -3.301 1.841 1.00 0.00 H new ATOM 0 HE22 GLN A 54 -10.101 -3.574 1.258 1.00 0.00 H new ATOM 765 N GLU A 55 -6.901 -3.656 -3.359 1.00 0.00 N ATOM 766 CA GLU A 55 -7.813 -4.058 -4.425 1.00 0.00 C ATOM 767 C GLU A 55 -7.037 -4.785 -5.513 1.00 0.00 C ATOM 768 O GLU A 55 -7.574 -5.633 -6.226 1.00 0.00 O ATOM 769 CB GLU A 55 -8.522 -2.836 -5.016 1.00 0.00 C ATOM 770 CG GLU A 55 -9.858 -2.525 -4.359 1.00 0.00 C ATOM 771 CD GLU A 55 -10.557 -1.327 -4.977 1.00 0.00 C ATOM 772 OE1 GLU A 55 -10.525 -1.187 -6.220 1.00 0.00 O ATOM 773 OE2 GLU A 55 -11.141 -0.526 -4.217 1.00 0.00 O ATOM 0 H GLU A 55 -6.495 -2.729 -3.485 1.00 0.00 H new ATOM 0 HA GLU A 55 -8.567 -4.726 -4.009 1.00 0.00 H new ATOM 0 HB2 GLU A 55 -7.870 -1.968 -4.921 1.00 0.00 H new ATOM 0 HB3 GLU A 55 -8.681 -3.000 -6.082 1.00 0.00 H new ATOM 0 HG2 GLU A 55 -10.507 -3.397 -4.436 1.00 0.00 H new ATOM 0 HG3 GLU A 55 -9.700 -2.339 -3.297 1.00 0.00 H new ATOM 780 N CYS A 56 -5.761 -4.427 -5.623 1.00 0.00 N ATOM 781 CA CYS A 56 -4.866 -5.004 -6.598 1.00 0.00 C ATOM 782 C CYS A 56 -4.423 -6.395 -6.161 1.00 0.00 C ATOM 783 O CYS A 56 -4.325 -7.311 -6.976 1.00 0.00 O ATOM 784 CB CYS A 56 -3.656 -4.088 -6.757 1.00 0.00 C ATOM 785 SG CYS A 56 -3.564 -3.247 -8.367 1.00 0.00 S ATOM 0 H CYS A 56 -5.324 -3.722 -5.029 1.00 0.00 H new ATOM 0 HA CYS A 56 -5.382 -5.101 -7.553 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -3.677 -3.336 -5.968 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -2.749 -4.675 -6.614 1.00 0.00 H new ATOM 0 HG CYS A 56 -2.416 -2.647 -8.478 1.00 0.00 H new ATOM 790 N TYR A 57 -4.158 -6.541 -4.864 1.00 0.00 N ATOM 791 CA TYR A 57 -3.728 -7.819 -4.315 1.00 0.00 C ATOM 792 C TYR A 57 -4.923 -8.732 -4.030 1.00 0.00 C ATOM 793 O TYR A 57 -4.799 -9.958 -4.069 1.00 0.00 O ATOM 794 CB TYR A 57 -2.919 -7.601 -3.035 1.00 0.00 C ATOM 795 CG TYR A 57 -1.960 -8.728 -2.718 1.00 0.00 C ATOM 796 CD1 TYR A 57 -2.392 -9.870 -2.054 1.00 0.00 C ATOM 797 CD2 TYR A 57 -0.621 -8.647 -3.078 1.00 0.00 C ATOM 798 CE1 TYR A 57 -1.518 -10.899 -1.758 1.00 0.00 C ATOM 799 CE2 TYR A 57 0.260 -9.671 -2.789 1.00 0.00 C ATOM 800 CZ TYR A 57 -0.194 -10.794 -2.128 1.00 0.00 C ATOM 801 OH TYR A 57 0.683 -11.814 -1.833 1.00 0.00 O ATOM 0 H TYR A 57 -4.234 -5.790 -4.178 1.00 0.00 H new ATOM 0 HA TYR A 57 -3.098 -8.307 -5.059 1.00 0.00 H new ATOM 0 HB2 TYR A 57 -2.356 -6.672 -3.126 1.00 0.00 H new ATOM 0 HB3 TYR A 57 -3.607 -7.476 -2.199 1.00 0.00 H new ATOM 0 HD1 TYR A 57 -3.429 -9.955 -1.764 1.00 0.00 H new ATOM 0 HD2 TYR A 57 -0.262 -7.768 -3.593 1.00 0.00 H new ATOM 0 HE1 TYR A 57 -1.870 -11.779 -1.240 1.00 0.00 H new ATOM 0 HE2 TYR A 57 1.298 -9.593 -3.079 1.00 0.00 H new ATOM 0 HH TYR A 57 1.576 -11.583 -2.163 1.00 0.00 H new ATOM 811 N GLY A 58 -6.075 -8.128 -3.731 1.00 0.00 N ATOM 812 CA GLY A 58 -7.269 -8.899 -3.431 1.00 0.00 C ATOM 813 C GLY A 58 -7.403 -9.194 -1.947 1.00 0.00 C ATOM 814 O GLY A 58 -7.887 -10.260 -1.562 1.00 0.00 O ATOM 0 H GLY A 58 -6.200 -7.116 -3.692 1.00 0.00 H new ATOM 0 HA2 GLY A 58 -8.148 -8.352 -3.772 1.00 0.00 H new ATOM 0 HA3 GLY A 58 -7.243 -9.837 -3.985 1.00 0.00 H new ATOM 818 N VAL A 59 -6.970 -8.245 -1.114 1.00 0.00 N ATOM 819 CA VAL A 59 -7.041 -8.403 0.336 1.00 0.00 C ATOM 820 C VAL A 59 -8.491 -8.347 0.815 1.00 0.00 C ATOM 821 O VAL A 59 -9.188 -7.358 0.582 1.00 0.00 O ATOM 822 CB VAL A 59 -6.222 -7.317 1.067 1.00 0.00 C ATOM 823 CG1 VAL A 59 -6.207 -7.574 2.567 1.00 0.00 C ATOM 824 CG2 VAL A 59 -4.801 -7.249 0.518 1.00 0.00 C ATOM 0 H VAL A 59 -6.567 -7.360 -1.421 1.00 0.00 H new ATOM 0 HA VAL A 59 -6.616 -9.378 0.573 1.00 0.00 H new ATOM 0 HB VAL A 59 -6.701 -6.354 0.890 1.00 0.00 H new ATOM 0 HG11 VAL A 59 -5.625 -6.798 3.063 1.00 0.00 H new ATOM 0 HG12 VAL A 59 -7.228 -7.562 2.948 1.00 0.00 H new ATOM 0 HG13 VAL A 59 -5.757 -8.547 2.765 1.00 0.00 H new ATOM 0 HG21 VAL A 59 -4.243 -6.477 1.048 1.00 0.00 H new ATOM 0 HG22 VAL A 59 -4.310 -8.212 0.658 1.00 0.00 H new ATOM 0 HG23 VAL A 59 -4.833 -7.009 -0.545 1.00 0.00 H new ATOM 834 N PRO A 60 -8.971 -9.414 1.485 1.00 0.00 N ATOM 835 CA PRO A 60 -10.349 -9.480 1.988 1.00 0.00 C ATOM 836 C PRO A 60 -10.631 -8.450 3.083 1.00 0.00 C ATOM 837 O PRO A 60 -11.687 -7.816 3.087 1.00 0.00 O ATOM 838 CB PRO A 60 -10.468 -10.907 2.538 1.00 0.00 C ATOM 839 CG PRO A 60 -9.068 -11.327 2.826 1.00 0.00 C ATOM 840 CD PRO A 60 -8.211 -10.641 1.801 1.00 0.00 C ATOM 0 HA PRO A 60 -11.073 -9.253 1.205 1.00 0.00 H new ATOM 0 HB2 PRO A 60 -11.081 -10.933 3.439 1.00 0.00 H new ATOM 0 HB3 PRO A 60 -10.938 -11.571 1.813 1.00 0.00 H new ATOM 0 HG2 PRO A 60 -8.774 -11.040 3.836 1.00 0.00 H new ATOM 0 HG3 PRO A 60 -8.964 -12.410 2.760 1.00 0.00 H new ATOM 0 HD2 PRO A 60 -7.221 -10.410 2.194 1.00 0.00 H new ATOM 0 HD3 PRO A 60 -8.066 -11.263 0.917 1.00 0.00 H new ATOM 848 N TYR A 61 -9.685 -8.283 4.009 1.00 0.00 N ATOM 849 CA TYR A 61 -9.839 -7.327 5.100 1.00 0.00 C ATOM 850 C TYR A 61 -8.497 -6.700 5.471 1.00 0.00 C ATOM 851 O TYR A 61 -7.456 -7.358 5.411 1.00 0.00 O ATOM 852 CB TYR A 61 -10.454 -8.010 6.326 1.00 0.00 C ATOM 853 CG TYR A 61 -10.681 -7.069 7.491 1.00 0.00 C ATOM 854 CD1 TYR A 61 -11.536 -5.982 7.369 1.00 0.00 C ATOM 855 CD2 TYR A 61 -10.033 -7.263 8.704 1.00 0.00 C ATOM 856 CE1 TYR A 61 -11.741 -5.114 8.424 1.00 0.00 C ATOM 857 CE2 TYR A 61 -10.234 -6.400 9.765 1.00 0.00 C ATOM 858 CZ TYR A 61 -11.088 -5.326 9.620 1.00 0.00 C ATOM 859 OH TYR A 61 -11.288 -4.462 10.672 1.00 0.00 O ATOM 0 H TYR A 61 -8.805 -8.799 4.023 1.00 0.00 H new ATOM 0 HA TYR A 61 -10.507 -6.535 4.762 1.00 0.00 H new ATOM 0 HB2 TYR A 61 -11.405 -8.460 6.042 1.00 0.00 H new ATOM 0 HB3 TYR A 61 -9.800 -8.821 6.646 1.00 0.00 H new ATOM 0 HD1 TYR A 61 -12.049 -5.812 6.434 1.00 0.00 H new ATOM 0 HD2 TYR A 61 -9.362 -8.101 8.820 1.00 0.00 H new ATOM 0 HE1 TYR A 61 -12.410 -4.273 8.313 1.00 0.00 H new ATOM 0 HE2 TYR A 61 -9.725 -6.566 10.703 1.00 0.00 H new ATOM 0 HH TYR A 61 -10.755 -4.754 11.441 1.00 0.00 H new ATOM 869 N ILE A 62 -8.529 -5.424 5.858 1.00 0.00 N ATOM 870 CA ILE A 62 -7.319 -4.704 6.243 1.00 0.00 C ATOM 871 C ILE A 62 -7.044 -4.846 7.740 1.00 0.00 C ATOM 872 O ILE A 62 -7.875 -4.468 8.567 1.00 0.00 O ATOM 873 CB ILE A 62 -7.415 -3.202 5.891 1.00 0.00 C ATOM 874 CG1 ILE A 62 -7.861 -3.014 4.436 1.00 0.00 C ATOM 875 CG2 ILE A 62 -6.079 -2.515 6.130 1.00 0.00 C ATOM 876 CD1 ILE A 62 -8.347 -1.615 4.125 1.00 0.00 C ATOM 0 H ILE A 62 -9.383 -4.869 5.912 1.00 0.00 H new ATOM 0 HA ILE A 62 -6.498 -5.149 5.680 1.00 0.00 H new ATOM 0 HB ILE A 62 -8.162 -2.745 6.540 1.00 0.00 H new ATOM 0 HG12 ILE A 62 -7.028 -3.255 3.776 1.00 0.00 H new ATOM 0 HG13 ILE A 62 -8.658 -3.724 4.215 1.00 0.00 H new ATOM 0 HG21 ILE A 62 -6.163 -1.458 5.877 1.00 0.00 H new ATOM 0 HG22 ILE A 62 -5.800 -2.616 7.179 1.00 0.00 H new ATOM 0 HG23 ILE A 62 -5.315 -2.978 5.505 1.00 0.00 H new ATOM 0 HD11 ILE A 62 -8.645 -1.558 3.078 1.00 0.00 H new ATOM 0 HD12 ILE A 62 -9.201 -1.377 4.759 1.00 0.00 H new ATOM 0 HD13 ILE A 62 -7.545 -0.901 4.313 1.00 0.00 H new ATOM 888 N PRO A 63 -5.868 -5.393 8.109 1.00 0.00 N ATOM 889 CA PRO A 63 -5.487 -5.582 9.515 1.00 0.00 C ATOM 890 C PRO A 63 -5.186 -4.260 10.224 1.00 0.00 C ATOM 891 O PRO A 63 -4.681 -3.317 9.611 1.00 0.00 O ATOM 892 CB PRO A 63 -4.225 -6.444 9.432 1.00 0.00 C ATOM 893 CG PRO A 63 -3.650 -6.145 8.090 1.00 0.00 C ATOM 894 CD PRO A 63 -4.821 -5.872 7.186 1.00 0.00 C ATOM 0 HA PRO A 63 -6.292 -6.036 10.094 1.00 0.00 H new ATOM 0 HB2 PRO A 63 -3.523 -6.196 10.228 1.00 0.00 H new ATOM 0 HB3 PRO A 63 -4.461 -7.503 9.534 1.00 0.00 H new ATOM 0 HG2 PRO A 63 -2.983 -5.284 8.135 1.00 0.00 H new ATOM 0 HG3 PRO A 63 -3.061 -6.985 7.722 1.00 0.00 H new ATOM 0 HD2 PRO A 63 -4.579 -5.124 6.431 1.00 0.00 H new ATOM 0 HD3 PRO A 63 -5.135 -6.770 6.655 1.00 0.00 H new ATOM 902 N GLU A 64 -5.494 -4.209 11.521 1.00 0.00 N ATOM 903 CA GLU A 64 -5.261 -3.014 12.332 1.00 0.00 C ATOM 904 C GLU A 64 -3.981 -3.155 13.160 1.00 0.00 C ATOM 905 O GLU A 64 -3.876 -2.609 14.262 1.00 0.00 O ATOM 906 CB GLU A 64 -6.463 -2.770 13.252 1.00 0.00 C ATOM 907 CG GLU A 64 -6.506 -1.370 13.856 1.00 0.00 C ATOM 908 CD GLU A 64 -6.812 -1.377 15.345 1.00 0.00 C ATOM 909 OE1 GLU A 64 -7.719 -2.125 15.768 1.00 0.00 O ATOM 910 OE2 GLU A 64 -6.144 -0.628 16.088 1.00 0.00 O ATOM 0 H GLU A 64 -5.908 -4.987 12.034 1.00 0.00 H new ATOM 0 HA GLU A 64 -5.139 -2.161 11.665 1.00 0.00 H new ATOM 0 HB2 GLU A 64 -7.380 -2.940 12.688 1.00 0.00 H new ATOM 0 HB3 GLU A 64 -6.445 -3.503 14.059 1.00 0.00 H new ATOM 0 HG2 GLU A 64 -5.547 -0.878 13.690 1.00 0.00 H new ATOM 0 HG3 GLU A 64 -7.261 -0.779 13.338 1.00 0.00 H new ATOM 917 N GLY A 65 -3.005 -3.888 12.621 1.00 0.00 N ATOM 918 CA GLY A 65 -1.748 -4.084 13.321 1.00 0.00 C ATOM 919 C GLY A 65 -0.559 -4.044 12.379 1.00 0.00 C ATOM 920 O GLY A 65 -0.379 -3.072 11.644 1.00 0.00 O ATOM 0 H GLY A 65 -3.065 -4.348 11.713 1.00 0.00 H new ATOM 0 HA2 GLY A 65 -1.633 -3.312 14.082 1.00 0.00 H new ATOM 0 HA3 GLY A 65 -1.768 -5.043 13.839 1.00 0.00 H new ATOM 924 N GLN A 66 0.247 -5.104 12.396 1.00 0.00 N ATOM 925 CA GLN A 66 1.421 -5.189 11.530 1.00 0.00 C ATOM 926 C GLN A 66 1.127 -6.026 10.289 1.00 0.00 C ATOM 927 O GLN A 66 0.356 -6.987 10.343 1.00 0.00 O ATOM 928 CB GLN A 66 2.606 -5.793 12.290 1.00 0.00 C ATOM 929 CG GLN A 66 3.506 -4.760 12.949 1.00 0.00 C ATOM 930 CD GLN A 66 4.755 -5.377 13.551 1.00 0.00 C ATOM 931 OE1 GLN A 66 4.758 -5.787 14.711 1.00 0.00 O ATOM 932 NE2 GLN A 66 5.825 -5.446 12.765 1.00 0.00 N ATOM 0 H GLN A 66 0.109 -5.915 12.999 1.00 0.00 H new ATOM 0 HA GLN A 66 1.676 -4.177 11.215 1.00 0.00 H new ATOM 0 HB2 GLN A 66 2.227 -6.471 13.055 1.00 0.00 H new ATOM 0 HB3 GLN A 66 3.201 -6.391 11.600 1.00 0.00 H new ATOM 0 HG2 GLN A 66 3.794 -4.011 12.212 1.00 0.00 H new ATOM 0 HG3 GLN A 66 2.948 -4.242 13.729 1.00 0.00 H new ATOM 0 HE21 GLN A 66 5.779 -5.094 11.809 1.00 0.00 H new ATOM 0 HE22 GLN A 66 6.692 -5.851 13.118 1.00 0.00 H new ATOM 941 N TRP A 67 1.750 -5.657 9.172 1.00 0.00 N ATOM 942 CA TRP A 67 1.564 -6.377 7.919 1.00 0.00 C ATOM 943 C TRP A 67 2.860 -7.060 7.487 1.00 0.00 C ATOM 944 O TRP A 67 3.815 -6.395 7.084 1.00 0.00 O ATOM 945 CB TRP A 67 1.082 -5.429 6.816 1.00 0.00 C ATOM 946 CG TRP A 67 0.452 -6.142 5.655 1.00 0.00 C ATOM 947 CD1 TRP A 67 -0.362 -7.237 5.711 1.00 0.00 C ATOM 948 CD2 TRP A 67 0.586 -5.812 4.265 1.00 0.00 C ATOM 949 NE1 TRP A 67 -0.741 -7.609 4.445 1.00 0.00 N ATOM 950 CE2 TRP A 67 -0.174 -6.751 3.539 1.00 0.00 C ATOM 951 CE3 TRP A 67 1.272 -4.817 3.565 1.00 0.00 C ATOM 952 CZ2 TRP A 67 -0.263 -6.720 2.150 1.00 0.00 C ATOM 953 CZ3 TRP A 67 1.182 -4.789 2.186 1.00 0.00 C ATOM 954 CH2 TRP A 67 0.418 -5.734 1.491 1.00 0.00 C ATOM 0 H TRP A 67 2.388 -4.863 9.111 1.00 0.00 H new ATOM 0 HA TRP A 67 0.804 -7.141 8.083 1.00 0.00 H new ATOM 0 HB2 TRP A 67 0.361 -4.728 7.238 1.00 0.00 H new ATOM 0 HB3 TRP A 67 1.926 -4.840 6.457 1.00 0.00 H new ATOM 0 HD1 TRP A 67 -0.664 -7.738 6.619 1.00 0.00 H new ATOM 0 HE1 TRP A 67 -1.347 -8.397 4.216 1.00 0.00 H new ATOM 0 HE3 TRP A 67 1.863 -4.082 4.092 1.00 0.00 H new ATOM 0 HZ2 TRP A 67 -0.850 -7.450 1.611 1.00 0.00 H new ATOM 0 HZ3 TRP A 67 1.710 -4.025 1.635 1.00 0.00 H new ATOM 0 HH2 TRP A 67 0.365 -5.683 0.413 1.00 0.00 H new ATOM 965 N LEU A 68 2.876 -8.389 7.569 1.00 0.00 N ATOM 966 CA LEU A 68 4.046 -9.172 7.176 1.00 0.00 C ATOM 967 C LEU A 68 3.693 -10.090 6.010 1.00 0.00 C ATOM 968 O LEU A 68 3.033 -11.113 6.201 1.00 0.00 O ATOM 969 CB LEU A 68 4.572 -10.028 8.340 1.00 0.00 C ATOM 970 CG LEU A 68 5.331 -9.284 9.449 1.00 0.00 C ATOM 971 CD1 LEU A 68 6.722 -8.890 8.972 1.00 0.00 C ATOM 972 CD2 LEU A 68 4.559 -8.059 9.920 1.00 0.00 C ATOM 0 H LEU A 68 2.091 -8.947 7.905 1.00 0.00 H new ATOM 0 HA LEU A 68 4.825 -8.469 6.881 1.00 0.00 H new ATOM 0 HB2 LEU A 68 3.726 -10.545 8.793 1.00 0.00 H new ATOM 0 HB3 LEU A 68 5.231 -10.794 7.930 1.00 0.00 H new ATOM 0 HG LEU A 68 5.433 -9.961 10.297 1.00 0.00 H new ATOM 0 HD11 LEU A 68 7.245 -8.364 9.771 1.00 0.00 H new ATOM 0 HD12 LEU A 68 7.281 -9.786 8.701 1.00 0.00 H new ATOM 0 HD13 LEU A 68 6.637 -8.238 8.103 1.00 0.00 H new ATOM 0 HD21 LEU A 68 5.122 -7.554 10.705 1.00 0.00 H new ATOM 0 HD22 LEU A 68 4.412 -7.377 9.082 1.00 0.00 H new ATOM 0 HD23 LEU A 68 3.589 -8.368 10.310 1.00 0.00 H new ATOM 984 N CYS A 69 4.132 -9.724 4.809 1.00 0.00 N ATOM 985 CA CYS A 69 3.866 -10.526 3.621 1.00 0.00 C ATOM 986 C CYS A 69 4.380 -11.954 3.815 1.00 0.00 C ATOM 987 O CYS A 69 5.198 -12.217 4.698 1.00 0.00 O ATOM 988 CB CYS A 69 4.499 -9.880 2.381 1.00 0.00 C ATOM 989 SG CYS A 69 6.321 -9.843 2.391 1.00 0.00 S ATOM 0 H CYS A 69 4.673 -8.877 4.634 1.00 0.00 H new ATOM 0 HA CYS A 69 2.788 -10.570 3.466 1.00 0.00 H new ATOM 0 HB2 CYS A 69 4.165 -10.420 1.495 1.00 0.00 H new ATOM 0 HB3 CYS A 69 4.128 -8.859 2.290 1.00 0.00 H new ATOM 0 HG CYS A 69 6.749 -9.884 3.618 1.00 0.00 H new ATOM 994 N ARG A 70 3.875 -12.876 3.002 1.00 0.00 N ATOM 995 CA ARG A 70 4.252 -14.289 3.092 1.00 0.00 C ATOM 996 C ARG A 70 5.770 -14.514 3.124 1.00 0.00 C ATOM 997 O ARG A 70 6.227 -15.533 3.643 1.00 0.00 O ATOM 998 CB ARG A 70 3.650 -15.069 1.921 1.00 0.00 C ATOM 999 CG ARG A 70 2.242 -15.584 2.186 1.00 0.00 C ATOM 1000 CD ARG A 70 2.257 -16.879 2.988 1.00 0.00 C ATOM 1001 NE ARG A 70 1.743 -18.010 2.212 1.00 0.00 N ATOM 1002 CZ ARG A 70 2.506 -18.822 1.472 1.00 0.00 C ATOM 1003 NH1 ARG A 70 3.824 -18.644 1.406 1.00 0.00 N ATOM 1004 NH2 ARG A 70 1.947 -19.818 0.796 1.00 0.00 N ATOM 0 H ARG A 70 3.198 -12.671 2.267 1.00 0.00 H new ATOM 0 HA ARG A 70 3.854 -14.651 4.040 1.00 0.00 H new ATOM 0 HB2 ARG A 70 3.633 -14.428 1.040 1.00 0.00 H new ATOM 0 HB3 ARG A 70 4.298 -15.914 1.688 1.00 0.00 H new ATOM 0 HG2 ARG A 70 1.674 -14.827 2.727 1.00 0.00 H new ATOM 0 HG3 ARG A 70 1.731 -15.749 1.238 1.00 0.00 H new ATOM 0 HD2 ARG A 70 3.276 -17.094 3.311 1.00 0.00 H new ATOM 0 HD3 ARG A 70 1.656 -16.755 3.889 1.00 0.00 H new ATOM 0 HE ARG A 70 0.739 -18.190 2.238 1.00 0.00 H new ATOM 0 HH11 ARG A 70 4.262 -17.882 1.923 1.00 0.00 H new ATOM 0 HH12 ARG A 70 4.395 -19.270 0.838 1.00 0.00 H new ATOM 0 HH21 ARG A 70 0.938 -19.962 0.842 1.00 0.00 H new ATOM 0 HH22 ARG A 70 2.526 -20.439 0.231 1.00 0.00 H new ATOM 1018 N HIS A 71 6.551 -13.583 2.573 1.00 0.00 N ATOM 1019 CA HIS A 71 8.001 -13.737 2.552 1.00 0.00 C ATOM 1020 C HIS A 71 8.605 -13.501 3.926 1.00 0.00 C ATOM 1021 O HIS A 71 9.462 -14.262 4.376 1.00 0.00 O ATOM 1022 CB HIS A 71 8.628 -12.776 1.539 1.00 0.00 C ATOM 1023 CG HIS A 71 8.708 -13.337 0.154 1.00 0.00 C ATOM 1024 ND1 HIS A 71 7.650 -13.317 -0.730 1.00 0.00 N ATOM 1025 CD2 HIS A 71 9.730 -13.942 -0.498 1.00 0.00 C ATOM 1026 CE1 HIS A 71 8.017 -13.885 -1.866 1.00 0.00 C ATOM 1027 NE2 HIS A 71 9.274 -14.271 -1.750 1.00 0.00 N ATOM 0 H HIS A 71 6.206 -12.726 2.141 1.00 0.00 H new ATOM 0 HA HIS A 71 8.217 -14.763 2.255 1.00 0.00 H new ATOM 0 HB2 HIS A 71 8.046 -11.855 1.516 1.00 0.00 H new ATOM 0 HB3 HIS A 71 9.631 -12.511 1.874 1.00 0.00 H new ATOM 0 HD2 HIS A 71 10.719 -14.130 -0.106 1.00 0.00 H new ATOM 0 HE1 HIS A 71 7.395 -14.012 -2.740 1.00 0.00 H new ATOM 0 HE2 HIS A 71 9.819 -14.739 -2.474 1.00 0.00 H new ATOM 1036 N CYS A 72 8.165 -12.438 4.584 1.00 0.00 N ATOM 1037 CA CYS A 72 8.681 -12.100 5.899 1.00 0.00 C ATOM 1038 C CYS A 72 8.002 -12.900 7.002 1.00 0.00 C ATOM 1039 O CYS A 72 8.676 -13.428 7.888 1.00 0.00 O ATOM 1040 CB CYS A 72 8.539 -10.614 6.144 1.00 0.00 C ATOM 1041 SG CYS A 72 6.845 -9.985 6.010 1.00 0.00 S ATOM 0 H CYS A 72 7.455 -11.798 4.229 1.00 0.00 H new ATOM 0 HA CYS A 72 9.738 -12.365 5.921 1.00 0.00 H new ATOM 0 HB2 CYS A 72 8.920 -10.385 7.139 1.00 0.00 H new ATOM 0 HB3 CYS A 72 9.168 -10.080 5.432 1.00 0.00 H new ATOM 0 HG CYS A 72 6.866 -8.782 5.518 1.00 0.00 H new