USER MOD reduce.3.24.130724 H: found=0, std=0, add=358, rem=0, adj=14 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 25:sc= 1.67 USER MOD Set 1.2: A 48 CYS SG : rot -12:sc= -1.15 USER MOD Set 1.3: A 69 CYS SG : rot -26:sc= 0.528 USER MOD Set 1.4: A 72 CYS SG : rot -5:sc= -6.22! USER MOD Set 2.1: A 6 THR OG1 : rot 15:sc= 0.367 USER MOD Set 2.2: A 28 CYS SG : rot 160:sc= 0.465 USER MOD Set 2.3: A 31 CYS SG : rot -54:sc= 0.233 USER MOD Set 2.4: A 40 ASN : amide:sc= -0.0427 X(o=-3,f=-3) USER MOD Set 2.5: A 53 HIS : no HD1:sc= -1.06 K(o=-3,f=-3.8) USER MOD Set 2.6: A 56 CYS SG : rot 100:sc= -2.97 USER MOD Set 3.1: A 5 GLN : amide:sc= -0.255 K(o=-0.23,f=-2.2!) USER MOD Set 3.2: A 39 SER OG : rot 160:sc= 0.0234 USER MOD Single : A 1 ALA N :NH3+ -150:sc= 1.24 (180deg=1.05) USER MOD Single : A 3 THR OG1 : rot 180:sc= -1.06 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= -0.0415 X(o=-0.042,f=-0.45) USER MOD Single : A 54 GLN : amide:sc= -1.29 X(o=-1.3,f=-1.2) 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=8.31e-06 X(o=8.3e-06,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 -2.279 -2.840 9.050 1.00 0.00 N ATOM 2 CA ALA A 1 -1.591 -2.754 7.733 1.00 0.00 C ATOM 3 C ALA A 1 -1.449 -1.302 7.281 1.00 0.00 C ATOM 4 O ALA A 1 -2.442 -0.584 7.151 1.00 0.00 O ATOM 5 CB ALA A 1 -2.341 -3.561 6.682 1.00 0.00 C ATOM 0 H1 ALA A 1 -1.940 -3.677 9.565 1.00 0.00 H new ATOM 0 H2 ALA A 1 -2.073 -1.985 9.606 1.00 0.00 H new ATOM 0 H3 ALA A 1 -3.305 -2.917 8.901 1.00 0.00 H new ATOM 0 HA ALA A 1 -0.592 -3.175 7.850 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -1.822 -3.485 5.726 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -2.385 -4.606 6.989 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -3.353 -3.170 6.577 1.00 0.00 H new ATOM 13 N ARG A 2 -0.206 -0.879 7.046 1.00 0.00 N ATOM 14 CA ARG A 2 0.073 0.488 6.612 1.00 0.00 C ATOM 15 C ARG A 2 -0.473 0.739 5.206 1.00 0.00 C ATOM 16 O ARG A 2 -0.182 -0.013 4.273 1.00 0.00 O ATOM 17 CB ARG A 2 1.580 0.762 6.642 1.00 0.00 C ATOM 18 CG ARG A 2 2.068 1.344 7.962 1.00 0.00 C ATOM 19 CD ARG A 2 3.588 1.372 8.032 1.00 0.00 C ATOM 20 NE ARG A 2 4.179 0.096 7.632 1.00 0.00 N ATOM 21 CZ ARG A 2 5.393 -0.032 7.091 1.00 0.00 C ATOM 22 NH1 ARG A 2 6.184 1.028 6.944 1.00 0.00 N ATOM 23 NH2 ARG A 2 5.815 -1.229 6.707 1.00 0.00 N ATOM 0 H ARG A 2 0.623 -1.465 7.149 1.00 0.00 H new ATOM 0 HA ARG A 2 -0.426 1.167 7.303 1.00 0.00 H new ATOM 0 HB2 ARG A 2 2.114 -0.168 6.445 1.00 0.00 H new ATOM 0 HB3 ARG A 2 1.832 1.451 5.836 1.00 0.00 H new ATOM 0 HG2 ARG A 2 1.679 2.355 8.081 1.00 0.00 H new ATOM 0 HG3 ARG A 2 1.676 0.752 8.789 1.00 0.00 H new ATOM 0 HD2 ARG A 2 3.966 2.165 7.386 1.00 0.00 H new ATOM 0 HD3 ARG A 2 3.900 1.613 9.048 1.00 0.00 H new ATOM 0 HE ARG A 2 3.629 -0.751 7.775 1.00 0.00 H new ATOM 0 HH11 ARG A 2 5.865 1.948 7.246 1.00 0.00 H new ATOM 0 HH12 ARG A 2 7.110 0.920 6.530 1.00 0.00 H new ATOM 0 HH21 ARG A 2 5.213 -2.044 6.826 1.00 0.00 H new ATOM 0 HH22 ARG A 2 6.741 -1.335 6.293 1.00 0.00 H new ATOM 37 N THR A 3 -1.271 1.799 5.068 1.00 0.00 N ATOM 38 CA THR A 3 -1.867 2.154 3.781 1.00 0.00 C ATOM 39 C THR A 3 -1.737 3.652 3.506 1.00 0.00 C ATOM 40 O THR A 3 -1.907 4.473 4.410 1.00 0.00 O ATOM 41 CB THR A 3 -3.347 1.754 3.749 1.00 0.00 C ATOM 42 OG1 THR A 3 -3.578 0.589 4.525 1.00 0.00 O ATOM 43 CG2 THR A 3 -3.868 1.487 2.352 1.00 0.00 C ATOM 0 H THR A 3 -1.519 2.427 5.833 1.00 0.00 H new ATOM 0 HA THR A 3 -1.328 1.610 3.005 1.00 0.00 H new ATOM 0 HB THR A 3 -3.880 2.611 4.161 1.00 0.00 H new ATOM 0 HG1 THR A 3 -4.529 0.356 4.490 1.00 0.00 H new ATOM 0 HG21 THR A 3 -4.921 1.209 2.403 1.00 0.00 H new ATOM 0 HG22 THR A 3 -3.759 2.386 1.745 1.00 0.00 H new ATOM 0 HG23 THR A 3 -3.300 0.674 1.901 1.00 0.00 H new ATOM 51 N LYS A 4 -1.447 3.996 2.252 1.00 0.00 N ATOM 52 CA LYS A 4 -1.308 5.394 1.849 1.00 0.00 C ATOM 53 C LYS A 4 -2.380 5.763 0.826 1.00 0.00 C ATOM 54 O LYS A 4 -2.651 4.999 -0.104 1.00 0.00 O ATOM 55 CB LYS A 4 0.085 5.657 1.260 1.00 0.00 C ATOM 56 CG LYS A 4 0.953 6.579 2.112 1.00 0.00 C ATOM 57 CD LYS A 4 0.341 7.968 2.251 1.00 0.00 C ATOM 58 CE LYS A 4 0.624 8.836 1.032 1.00 0.00 C ATOM 59 NZ LYS A 4 1.797 9.737 1.237 1.00 0.00 N ATOM 0 H LYS A 4 -1.304 3.325 1.497 1.00 0.00 H new ATOM 0 HA LYS A 4 -1.434 6.014 2.737 1.00 0.00 H new ATOM 0 HB2 LYS A 4 0.600 4.705 1.132 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -0.027 6.094 0.268 1.00 0.00 H new ATOM 0 HG2 LYS A 4 1.086 6.140 3.101 1.00 0.00 H new ATOM 0 HG3 LYS A 4 1.943 6.662 1.664 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -0.736 7.878 2.391 1.00 0.00 H new ATOM 0 HD3 LYS A 4 0.739 8.453 3.143 1.00 0.00 H new ATOM 0 HE2 LYS A 4 0.806 8.197 0.168 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -0.257 9.436 0.804 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 1.950 10.308 0.381 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 1.614 10.366 2.045 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 2.645 9.165 1.428 1.00 0.00 H new ATOM 73 N GLN A 5 -2.986 6.935 1.003 1.00 0.00 N ATOM 74 CA GLN A 5 -4.028 7.404 0.095 1.00 0.00 C ATOM 75 C GLN A 5 -3.520 8.560 -0.760 1.00 0.00 C ATOM 76 O GLN A 5 -3.037 9.567 -0.240 1.00 0.00 O ATOM 77 CB GLN A 5 -5.265 7.839 0.884 1.00 0.00 C ATOM 78 CG GLN A 5 -6.477 8.128 0.008 1.00 0.00 C ATOM 79 CD GLN A 5 -7.761 7.526 0.552 1.00 0.00 C ATOM 80 OE1 GLN A 5 -7.735 6.616 1.382 1.00 0.00 O ATOM 81 NE2 GLN A 5 -8.896 8.033 0.084 1.00 0.00 N ATOM 0 H GLN A 5 -2.773 7.576 1.767 1.00 0.00 H new ATOM 0 HA GLN A 5 -4.301 6.580 -0.564 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -5.522 7.058 1.599 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -5.023 8.732 1.460 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -6.600 9.207 -0.087 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -6.295 7.738 -0.994 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -8.873 8.787 -0.603 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -9.791 7.669 0.412 1.00 0.00 H new ATOM 90 N THR A 6 -3.630 8.402 -2.079 1.00 0.00 N ATOM 91 CA THR A 6 -3.182 9.427 -3.017 1.00 0.00 C ATOM 92 C THR A 6 -4.315 9.831 -3.959 1.00 0.00 C ATOM 93 O THR A 6 -4.924 8.979 -4.610 1.00 0.00 O ATOM 94 CB THR A 6 -1.972 8.925 -3.821 1.00 0.00 C ATOM 95 OG1 THR A 6 -2.349 7.927 -4.758 1.00 0.00 O ATOM 96 CG2 THR A 6 -0.877 8.341 -2.954 1.00 0.00 C ATOM 0 H THR A 6 -4.026 7.572 -2.521 1.00 0.00 H new ATOM 0 HA THR A 6 -2.882 10.305 -2.446 1.00 0.00 H new ATOM 0 HB THR A 6 -1.589 9.811 -4.328 1.00 0.00 H new ATOM 0 HG1 THR A 6 -3.323 7.930 -4.865 1.00 0.00 H new ATOM 0 HG21 THR A 6 -0.053 8.006 -3.585 1.00 0.00 H new ATOM 0 HG22 THR A 6 -0.517 9.101 -2.261 1.00 0.00 H new ATOM 0 HG23 THR A 6 -1.271 7.494 -2.392 1.00 0.00 H new ATOM 355 N ALA A 26 4.193 4.752 -2.287 1.00 0.00 N ATOM 356 CA ALA A 26 4.781 3.478 -2.694 1.00 0.00 C ATOM 357 C ALA A 26 4.457 3.164 -4.155 1.00 0.00 C ATOM 358 O ALA A 26 3.727 3.908 -4.812 1.00 0.00 O ATOM 359 CB ALA A 26 4.290 2.356 -1.788 1.00 0.00 C ATOM 0 HA ALA A 26 5.864 3.559 -2.599 1.00 0.00 H new ATOM 0 HB1 ALA A 26 4.736 1.413 -2.103 1.00 0.00 H new ATOM 0 HB2 ALA A 26 4.578 2.568 -0.758 1.00 0.00 H new ATOM 0 HB3 ALA A 26 3.204 2.284 -1.854 1.00 0.00 H new ATOM 365 N VAL A 27 5.007 2.059 -4.660 1.00 0.00 N ATOM 366 CA VAL A 27 4.778 1.652 -6.045 1.00 0.00 C ATOM 367 C VAL A 27 4.116 0.277 -6.118 1.00 0.00 C ATOM 368 O VAL A 27 4.719 -0.737 -5.760 1.00 0.00 O ATOM 369 CB VAL A 27 6.093 1.643 -6.855 1.00 0.00 C ATOM 370 CG1 VAL A 27 6.557 3.069 -7.122 1.00 0.00 C ATOM 371 CG2 VAL A 27 7.177 0.851 -6.132 1.00 0.00 C ATOM 0 H VAL A 27 5.613 1.432 -4.131 1.00 0.00 H new ATOM 0 HA VAL A 27 4.104 2.387 -6.485 1.00 0.00 H new ATOM 0 HB VAL A 27 5.903 1.153 -7.810 1.00 0.00 H new ATOM 0 HG11 VAL A 27 7.485 3.049 -7.694 1.00 0.00 H new ATOM 0 HG12 VAL A 27 5.793 3.600 -7.689 1.00 0.00 H new ATOM 0 HG13 VAL A 27 6.726 3.580 -6.174 1.00 0.00 H new ATOM 0 HG21 VAL A 27 8.092 0.861 -6.725 1.00 0.00 H new ATOM 0 HG22 VAL A 27 7.370 1.303 -5.159 1.00 0.00 H new ATOM 0 HG23 VAL A 27 6.845 -0.178 -5.995 1.00 0.00 H new ATOM 381 N CYS A 28 2.863 0.256 -6.570 1.00 0.00 N ATOM 382 CA CYS A 28 2.100 -0.982 -6.684 1.00 0.00 C ATOM 383 C CYS A 28 2.715 -1.938 -7.706 1.00 0.00 C ATOM 384 O CYS A 28 3.353 -1.512 -8.670 1.00 0.00 O ATOM 385 CB CYS A 28 0.651 -0.669 -7.051 1.00 0.00 C ATOM 386 SG CYS A 28 -0.353 -2.137 -7.443 1.00 0.00 S ATOM 0 H CYS A 28 2.354 1.089 -6.865 1.00 0.00 H new ATOM 0 HA CYS A 28 2.127 -1.481 -5.715 1.00 0.00 H new ATOM 0 HB2 CYS A 28 0.185 -0.135 -6.223 1.00 0.00 H new ATOM 0 HB3 CYS A 28 0.642 0.003 -7.909 1.00 0.00 H new ATOM 0 HG CYS A 28 -1.614 -1.846 -7.320 1.00 0.00 H new ATOM 391 N SER A 29 2.516 -3.238 -7.479 1.00 0.00 N ATOM 392 CA SER A 29 3.047 -4.274 -8.364 1.00 0.00 C ATOM 393 C SER A 29 1.994 -4.748 -9.367 1.00 0.00 C ATOM 394 O SER A 29 2.321 -5.042 -10.518 1.00 0.00 O ATOM 395 CB SER A 29 3.549 -5.466 -7.545 1.00 0.00 C ATOM 396 OG SER A 29 4.731 -6.011 -8.106 1.00 0.00 O ATOM 0 H SER A 29 1.988 -3.599 -6.685 1.00 0.00 H new ATOM 0 HA SER A 29 3.877 -3.838 -8.920 1.00 0.00 H new ATOM 0 HB2 SER A 29 3.742 -5.151 -6.519 1.00 0.00 H new ATOM 0 HB3 SER A 29 2.776 -6.233 -7.503 1.00 0.00 H new ATOM 0 HG SER A 29 5.031 -6.769 -7.563 1.00 0.00 H new ATOM 402 N ILE A 30 0.731 -4.821 -8.932 1.00 0.00 N ATOM 403 CA ILE A 30 -0.352 -5.261 -9.809 1.00 0.00 C ATOM 404 C ILE A 30 -0.618 -4.237 -10.915 1.00 0.00 C ATOM 405 O ILE A 30 -1.108 -4.589 -11.989 1.00 0.00 O ATOM 406 CB ILE A 30 -1.657 -5.510 -9.010 1.00 0.00 C ATOM 407 CG1 ILE A 30 -1.561 -6.821 -8.221 1.00 0.00 C ATOM 408 CG2 ILE A 30 -2.869 -5.538 -9.938 1.00 0.00 C ATOM 409 CD1 ILE A 30 -1.164 -6.632 -6.770 1.00 0.00 C ATOM 0 H ILE A 30 0.438 -4.582 -7.985 1.00 0.00 H new ATOM 0 HA ILE A 30 -0.034 -6.199 -10.264 1.00 0.00 H new ATOM 0 HB ILE A 30 -1.785 -4.687 -8.307 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -2.524 -7.330 -8.262 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -0.834 -7.474 -8.705 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -3.771 -5.714 -9.353 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -2.953 -4.582 -10.456 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -2.749 -6.337 -10.669 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -1.117 -7.603 -6.276 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -0.187 -6.151 -6.720 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -1.903 -6.006 -6.269 1.00 0.00 H new ATOM 421 N CYS A 31 -0.306 -2.968 -10.643 1.00 0.00 N ATOM 422 CA CYS A 31 -0.529 -1.901 -11.609 1.00 0.00 C ATOM 423 C CYS A 31 0.540 -0.811 -11.495 1.00 0.00 C ATOM 424 O CYS A 31 1.019 -0.511 -10.402 1.00 0.00 O ATOM 425 CB CYS A 31 -1.925 -1.308 -11.392 1.00 0.00 C ATOM 426 SG CYS A 31 -2.006 -0.023 -10.103 1.00 0.00 S ATOM 0 H CYS A 31 0.102 -2.659 -9.761 1.00 0.00 H new ATOM 0 HA CYS A 31 -0.461 -2.319 -12.613 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -2.276 -0.884 -12.333 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -2.611 -2.113 -11.129 1.00 0.00 H new ATOM 0 HG CYS A 31 -1.503 -0.485 -8.997 1.00 0.00 H new ATOM 431 N MET A 32 0.904 -0.223 -12.637 1.00 0.00 N ATOM 432 CA MET A 32 1.910 0.841 -12.676 1.00 0.00 C ATOM 433 C MET A 32 1.245 2.193 -12.949 1.00 0.00 C ATOM 434 O MET A 32 1.734 2.984 -13.758 1.00 0.00 O ATOM 435 CB MET A 32 2.968 0.546 -13.751 1.00 0.00 C ATOM 436 CG MET A 32 3.951 -0.549 -13.368 1.00 0.00 C ATOM 437 SD MET A 32 5.219 -0.814 -14.626 1.00 0.00 S ATOM 438 CE MET A 32 6.590 0.115 -13.942 1.00 0.00 C ATOM 0 H MET A 32 0.516 -0.466 -13.549 1.00 0.00 H new ATOM 0 HA MET A 32 2.404 0.881 -11.705 1.00 0.00 H new ATOM 0 HB2 MET A 32 2.463 0.260 -14.674 1.00 0.00 H new ATOM 0 HB3 MET A 32 3.523 1.461 -13.961 1.00 0.00 H new ATOM 0 HG2 MET A 32 4.430 -0.289 -12.424 1.00 0.00 H new ATOM 0 HG3 MET A 32 3.407 -1.479 -13.204 1.00 0.00 H new ATOM 0 HE1 MET A 32 7.448 0.044 -14.611 1.00 0.00 H new ATOM 0 HE2 MET A 32 6.302 1.160 -13.831 1.00 0.00 H new ATOM 0 HE3 MET A 32 6.856 -0.293 -12.967 1.00 0.00 H new ATOM 524 N SER A 39 -8.534 8.422 -6.452 1.00 0.00 N ATOM 525 CA SER A 39 -8.138 8.133 -5.072 1.00 0.00 C ATOM 526 C SER A 39 -7.945 6.630 -4.867 1.00 0.00 C ATOM 527 O SER A 39 -8.895 5.853 -4.976 1.00 0.00 O ATOM 528 CB SER A 39 -9.190 8.664 -4.093 1.00 0.00 C ATOM 529 OG SER A 39 -8.592 9.090 -2.881 1.00 0.00 O ATOM 0 HA SER A 39 -7.189 8.634 -4.879 1.00 0.00 H new ATOM 0 HB2 SER A 39 -9.728 9.496 -4.548 1.00 0.00 H new ATOM 0 HB3 SER A 39 -9.924 7.885 -3.886 1.00 0.00 H new ATOM 0 HG SER A 39 -9.199 9.702 -2.414 1.00 0.00 H new ATOM 535 N ASN A 40 -6.708 6.230 -4.573 1.00 0.00 N ATOM 536 CA ASN A 40 -6.383 4.818 -4.356 1.00 0.00 C ATOM 537 C ASN A 40 -5.679 4.617 -3.014 1.00 0.00 C ATOM 538 O ASN A 40 -5.218 5.578 -2.394 1.00 0.00 O ATOM 539 CB ASN A 40 -5.503 4.291 -5.495 1.00 0.00 C ATOM 540 CG ASN A 40 -4.291 5.170 -5.749 1.00 0.00 C ATOM 541 OD1 ASN A 40 -4.318 6.047 -6.610 1.00 0.00 O ATOM 542 ND2 ASN A 40 -3.221 4.943 -4.994 1.00 0.00 N ATOM 0 H ASN A 40 -5.914 6.863 -4.479 1.00 0.00 H new ATOM 0 HA ASN A 40 -7.317 4.257 -4.341 1.00 0.00 H new ATOM 0 HB2 ASN A 40 -5.171 3.281 -5.256 1.00 0.00 H new ATOM 0 HB3 ASN A 40 -6.096 4.224 -6.407 1.00 0.00 H new ATOM 0 HD21 ASN A 40 -2.380 5.507 -5.118 1.00 0.00 H new ATOM 0 HD22 ASN A 40 -3.241 4.205 -4.290 1.00 0.00 H new ATOM 549 N VAL A 41 -5.596 3.359 -2.572 1.00 0.00 N ATOM 550 CA VAL A 41 -4.948 3.033 -1.303 1.00 0.00 C ATOM 551 C VAL A 41 -3.879 1.954 -1.479 1.00 0.00 C ATOM 552 O VAL A 41 -4.194 0.773 -1.647 1.00 0.00 O ATOM 553 CB VAL A 41 -5.969 2.566 -0.238 1.00 0.00 C ATOM 554 CG1 VAL A 41 -6.815 3.737 0.242 1.00 0.00 C ATOM 555 CG2 VAL A 41 -6.853 1.449 -0.774 1.00 0.00 C ATOM 0 H VAL A 41 -5.969 2.553 -3.074 1.00 0.00 H new ATOM 0 HA VAL A 41 -4.475 3.952 -0.957 1.00 0.00 H new ATOM 0 HB VAL A 41 -5.411 2.171 0.611 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -7.527 3.389 0.990 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -6.169 4.497 0.682 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -7.356 4.165 -0.602 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -7.560 1.142 -0.003 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -7.400 1.805 -1.647 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -6.233 0.598 -1.057 1.00 0.00 H new ATOM 565 N ILE A 42 -2.610 2.365 -1.431 1.00 0.00 N ATOM 566 CA ILE A 42 -1.496 1.429 -1.574 1.00 0.00 C ATOM 567 C ILE A 42 -1.078 0.881 -0.208 1.00 0.00 C ATOM 568 O ILE A 42 -1.159 1.584 0.800 1.00 0.00 O ATOM 569 CB ILE A 42 -0.282 2.088 -2.277 1.00 0.00 C ATOM 570 CG1 ILE A 42 0.726 1.022 -2.720 1.00 0.00 C ATOM 571 CG2 ILE A 42 0.386 3.118 -1.373 1.00 0.00 C ATOM 572 CD1 ILE A 42 1.112 1.127 -4.180 1.00 0.00 C ATOM 0 H ILE A 42 -2.330 3.336 -1.295 1.00 0.00 H new ATOM 0 HA ILE A 42 -1.839 0.605 -2.200 1.00 0.00 H new ATOM 0 HB ILE A 42 -0.647 2.608 -3.162 1.00 0.00 H new ATOM 0 HG12 ILE A 42 1.624 1.106 -2.108 1.00 0.00 H new ATOM 0 HG13 ILE A 42 0.304 0.034 -2.534 1.00 0.00 H new ATOM 0 HG21 ILE A 42 1.234 3.563 -1.893 1.00 0.00 H new ATOM 0 HG22 ILE A 42 -0.332 3.897 -1.116 1.00 0.00 H new ATOM 0 HG23 ILE A 42 0.734 2.631 -0.462 1.00 0.00 H new ATOM 0 HD11 ILE A 42 1.828 0.342 -4.424 1.00 0.00 H new ATOM 0 HD12 ILE A 42 0.223 1.013 -4.800 1.00 0.00 H new ATOM 0 HD13 ILE A 42 1.564 2.101 -4.368 1.00 0.00 H new ATOM 584 N LEU A 43 -0.642 -0.378 -0.181 1.00 0.00 N ATOM 585 CA LEU A 43 -0.225 -1.023 1.061 1.00 0.00 C ATOM 586 C LEU A 43 1.255 -1.385 1.018 1.00 0.00 C ATOM 587 O LEU A 43 1.822 -1.561 -0.056 1.00 0.00 O ATOM 588 CB LEU A 43 -1.056 -2.286 1.303 1.00 0.00 C ATOM 589 CG LEU A 43 -2.568 -2.063 1.385 1.00 0.00 C ATOM 590 CD1 LEU A 43 -3.322 -3.320 0.978 1.00 0.00 C ATOM 591 CD2 LEU A 43 -2.964 -1.633 2.786 1.00 0.00 C ATOM 0 H LEU A 43 -0.569 -0.971 -1.007 1.00 0.00 H new ATOM 0 HA LEU A 43 -0.387 -0.320 1.878 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -0.852 -2.995 0.501 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -0.722 -2.750 2.231 1.00 0.00 H new ATOM 0 HG LEU A 43 -2.835 -1.267 0.690 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -4.395 -3.138 1.044 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -3.061 -3.585 -0.047 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -3.051 -4.139 1.645 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -4.042 -1.478 2.828 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -2.680 -2.408 3.498 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -2.454 -0.703 3.039 1.00 0.00 H new ATOM 603 N PHE A 44 1.872 -1.498 2.192 1.00 0.00 N ATOM 604 CA PHE A 44 3.286 -1.847 2.285 1.00 0.00 C ATOM 605 C PHE A 44 3.506 -2.922 3.343 1.00 0.00 C ATOM 606 O PHE A 44 2.917 -2.862 4.424 1.00 0.00 O ATOM 607 CB PHE A 44 4.114 -0.605 2.623 1.00 0.00 C ATOM 608 CG PHE A 44 5.361 -0.469 1.798 1.00 0.00 C ATOM 609 CD1 PHE A 44 5.281 -0.236 0.435 1.00 0.00 C ATOM 610 CD2 PHE A 44 6.612 -0.570 2.385 1.00 0.00 C ATOM 611 CE1 PHE A 44 6.426 -0.105 -0.327 1.00 0.00 C ATOM 612 CE2 PHE A 44 7.760 -0.442 1.626 1.00 0.00 C ATOM 613 CZ PHE A 44 7.667 -0.209 0.270 1.00 0.00 C ATOM 0 H PHE A 44 1.414 -1.353 3.092 1.00 0.00 H new ATOM 0 HA PHE A 44 3.607 -2.239 1.320 1.00 0.00 H new ATOM 0 HB2 PHE A 44 3.497 0.282 2.481 1.00 0.00 H new ATOM 0 HB3 PHE A 44 4.388 -0.638 3.677 1.00 0.00 H new ATOM 0 HD1 PHE A 44 4.313 -0.156 -0.037 1.00 0.00 H new ATOM 0 HD2 PHE A 44 6.691 -0.751 3.447 1.00 0.00 H new ATOM 0 HE1 PHE A 44 6.351 0.079 -1.389 1.00 0.00 H new ATOM 0 HE2 PHE A 44 8.729 -0.524 2.095 1.00 0.00 H new ATOM 0 HZ PHE A 44 8.563 -0.108 -0.324 1.00 0.00 H new ATOM 623 N CYS A 45 4.358 -3.906 3.039 1.00 0.00 N ATOM 624 CA CYS A 45 4.635 -4.977 3.996 1.00 0.00 C ATOM 625 C CYS A 45 5.381 -4.436 5.220 1.00 0.00 C ATOM 626 O CYS A 45 6.142 -3.472 5.119 1.00 0.00 O ATOM 627 CB CYS A 45 5.432 -6.110 3.349 1.00 0.00 C ATOM 628 SG CYS A 45 5.361 -7.658 4.304 1.00 0.00 S ATOM 0 H CYS A 45 4.859 -3.982 2.154 1.00 0.00 H new ATOM 0 HA CYS A 45 3.676 -5.380 4.322 1.00 0.00 H new ATOM 0 HB2 CYS A 45 5.049 -6.290 2.345 1.00 0.00 H new ATOM 0 HB3 CYS A 45 6.472 -5.802 3.243 1.00 0.00 H new ATOM 0 HG CYS A 45 4.280 -7.674 5.025 1.00 0.00 H new ATOM 633 N ASP A 46 5.144 -5.059 6.375 1.00 0.00 N ATOM 634 CA ASP A 46 5.777 -4.636 7.626 1.00 0.00 C ATOM 635 C ASP A 46 7.206 -5.169 7.772 1.00 0.00 C ATOM 636 O ASP A 46 7.975 -4.662 8.592 1.00 0.00 O ATOM 637 CB ASP A 46 4.920 -5.063 8.822 1.00 0.00 C ATOM 638 CG ASP A 46 4.031 -3.940 9.333 1.00 0.00 C ATOM 639 OD1 ASP A 46 3.707 -3.022 8.545 1.00 0.00 O ATOM 640 OD2 ASP A 46 3.658 -3.979 10.524 1.00 0.00 O ATOM 0 H ASP A 46 4.518 -5.859 6.471 1.00 0.00 H new ATOM 0 HA ASP A 46 5.847 -3.549 7.600 1.00 0.00 H new ATOM 0 HB2 ASP A 46 4.299 -5.912 8.535 1.00 0.00 H new ATOM 0 HB3 ASP A 46 5.571 -5.402 9.628 1.00 0.00 H new ATOM 645 N MET A 47 7.576 -6.169 6.967 1.00 0.00 N ATOM 646 CA MET A 47 8.922 -6.725 7.010 1.00 0.00 C ATOM 647 C MET A 47 9.498 -6.802 5.597 1.00 0.00 C ATOM 648 O MET A 47 10.507 -7.470 5.362 1.00 0.00 O ATOM 649 CB MET A 47 8.905 -8.116 7.653 1.00 0.00 C ATOM 650 CG MET A 47 10.051 -8.351 8.622 1.00 0.00 C ATOM 651 SD MET A 47 11.334 -9.419 7.939 1.00 0.00 S ATOM 652 CE MET A 47 12.816 -8.586 8.504 1.00 0.00 C ATOM 0 H MET A 47 6.961 -6.606 6.281 1.00 0.00 H new ATOM 0 HA MET A 47 9.553 -6.073 7.615 1.00 0.00 H new ATOM 0 HB2 MET A 47 7.961 -8.252 8.180 1.00 0.00 H new ATOM 0 HB3 MET A 47 8.943 -8.871 6.868 1.00 0.00 H new ATOM 0 HG2 MET A 47 10.491 -7.392 8.897 1.00 0.00 H new ATOM 0 HG3 MET A 47 9.662 -8.797 9.537 1.00 0.00 H new ATOM 0 HE1 MET A 47 13.694 -9.131 8.158 1.00 0.00 H new ATOM 0 HE2 MET A 47 12.838 -7.572 8.105 1.00 0.00 H new ATOM 0 HE3 MET A 47 12.819 -8.547 9.593 1.00 0.00 H new ATOM 662 N CYS A 48 8.829 -6.126 4.659 1.00 0.00 N ATOM 663 CA CYS A 48 9.236 -6.130 3.269 1.00 0.00 C ATOM 664 C CYS A 48 8.838 -4.828 2.572 1.00 0.00 C ATOM 665 O CYS A 48 8.363 -3.887 3.210 1.00 0.00 O ATOM 666 CB CYS A 48 8.572 -7.311 2.565 1.00 0.00 C ATOM 667 SG CYS A 48 8.757 -8.907 3.421 1.00 0.00 S ATOM 0 H CYS A 48 7.997 -5.567 4.849 1.00 0.00 H new ATOM 0 HA CYS A 48 10.321 -6.220 3.221 1.00 0.00 H new ATOM 0 HB2 CYS A 48 7.509 -7.097 2.449 1.00 0.00 H new ATOM 0 HB3 CYS A 48 8.990 -7.401 1.562 1.00 0.00 H new ATOM 0 HG CYS A 48 9.644 -8.793 4.365 1.00 0.00 H new ATOM 672 N ASN A 49 9.023 -4.793 1.250 1.00 0.00 N ATOM 673 CA ASN A 49 8.673 -3.626 0.442 1.00 0.00 C ATOM 674 C ASN A 49 7.475 -3.911 -0.472 1.00 0.00 C ATOM 675 O ASN A 49 7.103 -3.063 -1.285 1.00 0.00 O ATOM 676 CB ASN A 49 9.874 -3.172 -0.395 1.00 0.00 C ATOM 677 CG ASN A 49 10.487 -4.299 -1.210 1.00 0.00 C ATOM 678 OD1 ASN A 49 9.903 -4.762 -2.190 1.00 0.00 O ATOM 679 ND2 ASN A 49 11.675 -4.744 -0.809 1.00 0.00 N ATOM 0 H ASN A 49 9.416 -5.567 0.715 1.00 0.00 H new ATOM 0 HA ASN A 49 8.392 -2.826 1.127 1.00 0.00 H new ATOM 0 HB2 ASN A 49 9.561 -2.373 -1.067 1.00 0.00 H new ATOM 0 HB3 ASN A 49 10.633 -2.753 0.266 1.00 0.00 H new ATOM 0 HD21 ASN A 49 12.136 -5.497 -1.319 1.00 0.00 H new ATOM 0 HD22 ASN A 49 12.124 -4.332 0.009 1.00 0.00 H new ATOM 686 N LEU A 50 6.876 -5.106 -0.342 1.00 0.00 N ATOM 687 CA LEU A 50 5.726 -5.483 -1.164 1.00 0.00 C ATOM 688 C LEU A 50 4.642 -4.410 -1.103 1.00 0.00 C ATOM 689 O LEU A 50 3.880 -4.338 -0.135 1.00 0.00 O ATOM 690 CB LEU A 50 5.159 -6.833 -0.707 1.00 0.00 C ATOM 691 CG LEU A 50 3.891 -7.286 -1.440 1.00 0.00 C ATOM 692 CD1 LEU A 50 4.246 -7.953 -2.760 1.00 0.00 C ATOM 693 CD2 LEU A 50 3.078 -8.228 -0.564 1.00 0.00 C ATOM 0 H LEU A 50 7.171 -5.821 0.323 1.00 0.00 H new ATOM 0 HA LEU A 50 6.063 -5.575 -2.196 1.00 0.00 H new ATOM 0 HB2 LEU A 50 5.927 -7.595 -0.837 1.00 0.00 H new ATOM 0 HB3 LEU A 50 4.943 -6.777 0.360 1.00 0.00 H new ATOM 0 HG LEU A 50 3.284 -6.407 -1.655 1.00 0.00 H new ATOM 0 HD11 LEU A 50 3.333 -8.268 -3.266 1.00 0.00 H new ATOM 0 HD12 LEU A 50 4.785 -7.247 -3.391 1.00 0.00 H new ATOM 0 HD13 LEU A 50 4.874 -8.823 -2.570 1.00 0.00 H new ATOM 0 HD21 LEU A 50 2.181 -8.540 -1.100 1.00 0.00 H new ATOM 0 HD22 LEU A 50 3.677 -9.105 -0.318 1.00 0.00 H new ATOM 0 HD23 LEU A 50 2.792 -7.715 0.354 1.00 0.00 H new ATOM 705 N ALA A 51 4.591 -3.575 -2.136 1.00 0.00 N ATOM 706 CA ALA A 51 3.615 -2.502 -2.198 1.00 0.00 C ATOM 707 C ALA A 51 2.531 -2.805 -3.226 1.00 0.00 C ATOM 708 O ALA A 51 2.799 -2.817 -4.426 1.00 0.00 O ATOM 709 CB ALA A 51 4.295 -1.181 -2.522 1.00 0.00 C ATOM 0 H ALA A 51 5.216 -3.624 -2.940 1.00 0.00 H new ATOM 0 HA ALA A 51 3.142 -2.422 -1.219 1.00 0.00 H new ATOM 0 HB1 ALA A 51 3.548 -0.388 -2.564 1.00 0.00 H new ATOM 0 HB2 ALA A 51 5.027 -0.949 -1.748 1.00 0.00 H new ATOM 0 HB3 ALA A 51 4.798 -1.258 -3.486 1.00 0.00 H new ATOM 715 N VAL A 52 1.312 -3.054 -2.751 1.00 0.00 N ATOM 716 CA VAL A 52 0.188 -3.353 -3.638 1.00 0.00 C ATOM 717 C VAL A 52 -1.121 -2.806 -3.072 1.00 0.00 C ATOM 718 O VAL A 52 -1.404 -2.976 -1.884 1.00 0.00 O ATOM 719 CB VAL A 52 0.036 -4.874 -3.877 1.00 0.00 C ATOM 720 CG1 VAL A 52 1.175 -5.405 -4.735 1.00 0.00 C ATOM 721 CG2 VAL A 52 -0.037 -5.630 -2.557 1.00 0.00 C ATOM 0 H VAL A 52 1.077 -3.055 -1.758 1.00 0.00 H new ATOM 0 HA VAL A 52 0.404 -2.867 -4.589 1.00 0.00 H new ATOM 0 HB VAL A 52 -0.900 -5.035 -4.413 1.00 0.00 H new ATOM 0 HG11 VAL A 52 1.046 -6.476 -4.889 1.00 0.00 H new ATOM 0 HG12 VAL A 52 1.172 -4.897 -5.699 1.00 0.00 H new ATOM 0 HG13 VAL A 52 2.125 -5.223 -4.232 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -0.144 -6.697 -2.754 1.00 0.00 H new ATOM 0 HG22 VAL A 52 0.876 -5.456 -1.987 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -0.895 -5.279 -1.984 1.00 0.00 H new ATOM 731 N HIS A 53 -1.929 -2.164 -3.919 1.00 0.00 N ATOM 732 CA HIS A 53 -3.215 -1.622 -3.469 1.00 0.00 C ATOM 733 C HIS A 53 -4.104 -2.753 -2.949 1.00 0.00 C ATOM 734 O HIS A 53 -4.082 -3.860 -3.488 1.00 0.00 O ATOM 735 CB HIS A 53 -3.947 -0.889 -4.604 1.00 0.00 C ATOM 736 CG HIS A 53 -3.151 0.198 -5.257 1.00 0.00 C ATOM 737 ND1 HIS A 53 -2.609 0.031 -6.507 1.00 0.00 N ATOM 738 CD2 HIS A 53 -2.854 1.442 -4.811 1.00 0.00 C ATOM 739 CE1 HIS A 53 -1.999 1.167 -6.797 1.00 0.00 C ATOM 740 NE2 HIS A 53 -2.119 2.052 -5.797 1.00 0.00 N ATOM 0 H HIS A 53 -1.721 -2.008 -4.905 1.00 0.00 H new ATOM 0 HA HIS A 53 -3.011 -0.908 -2.671 1.00 0.00 H new ATOM 0 HB2 HIS A 53 -4.235 -1.617 -5.363 1.00 0.00 H new ATOM 0 HB3 HIS A 53 -4.867 -0.460 -4.208 1.00 0.00 H new ATOM 0 HD2 HIS A 53 -3.140 1.871 -3.862 1.00 0.00 H new ATOM 0 HE1 HIS A 53 -1.472 1.358 -7.720 1.00 0.00 H new ATOM 0 HE2 HIS A 53 -1.737 2.998 -5.773 1.00 0.00 H new ATOM 748 N GLN A 54 -4.889 -2.473 -1.908 1.00 0.00 N ATOM 749 CA GLN A 54 -5.785 -3.487 -1.340 1.00 0.00 C ATOM 750 C GLN A 54 -6.851 -3.926 -2.353 1.00 0.00 C ATOM 751 O GLN A 54 -7.432 -5.004 -2.220 1.00 0.00 O ATOM 752 CB GLN A 54 -6.454 -2.972 -0.058 1.00 0.00 C ATOM 753 CG GLN A 54 -7.443 -1.834 -0.280 1.00 0.00 C ATOM 754 CD GLN A 54 -8.869 -2.217 0.085 1.00 0.00 C ATOM 755 OE1 GLN A 54 -9.802 -1.977 -0.681 1.00 0.00 O ATOM 756 NE2 GLN A 54 -9.046 -2.811 1.261 1.00 0.00 N ATOM 0 H GLN A 54 -4.925 -1.565 -1.444 1.00 0.00 H new ATOM 0 HA GLN A 54 -5.175 -4.356 -1.091 1.00 0.00 H new ATOM 0 HB2 GLN A 54 -6.973 -3.800 0.425 1.00 0.00 H new ATOM 0 HB3 GLN A 54 -5.680 -2.636 0.632 1.00 0.00 H new ATOM 0 HG2 GLN A 54 -7.139 -0.972 0.315 1.00 0.00 H new ATOM 0 HG3 GLN A 54 -7.410 -1.528 -1.326 1.00 0.00 H new ATOM 0 HE21 GLN A 54 -8.245 -2.992 1.867 1.00 0.00 H new ATOM 0 HE22 GLN A 54 -9.982 -3.086 1.558 1.00 0.00 H new ATOM 765 N GLU A 55 -7.077 -3.101 -3.378 1.00 0.00 N ATOM 766 CA GLU A 55 -8.040 -3.416 -4.430 1.00 0.00 C ATOM 767 C GLU A 55 -7.348 -4.184 -5.546 1.00 0.00 C ATOM 768 O GLU A 55 -7.972 -4.946 -6.285 1.00 0.00 O ATOM 769 CB GLU A 55 -8.664 -2.134 -4.986 1.00 0.00 C ATOM 770 CG GLU A 55 -9.830 -1.610 -4.159 1.00 0.00 C ATOM 771 CD GLU A 55 -9.728 -0.120 -3.886 1.00 0.00 C ATOM 772 OE1 GLU A 55 -9.792 0.669 -4.854 1.00 0.00 O ATOM 773 OE2 GLU A 55 -9.582 0.258 -2.704 1.00 0.00 O ATOM 0 H GLU A 55 -6.603 -2.206 -3.500 1.00 0.00 H new ATOM 0 HA GLU A 55 -8.833 -4.032 -4.007 1.00 0.00 H new ATOM 0 HB2 GLU A 55 -7.896 -1.363 -5.044 1.00 0.00 H new ATOM 0 HB3 GLU A 55 -9.007 -2.320 -6.004 1.00 0.00 H new ATOM 0 HG2 GLU A 55 -10.764 -1.817 -4.682 1.00 0.00 H new ATOM 0 HG3 GLU A 55 -9.869 -2.148 -3.212 1.00 0.00 H new ATOM 780 N CYS A 56 -6.041 -3.963 -5.652 1.00 0.00 N ATOM 781 CA CYS A 56 -5.215 -4.599 -6.653 1.00 0.00 C ATOM 782 C CYS A 56 -4.878 -6.027 -6.242 1.00 0.00 C ATOM 783 O CYS A 56 -4.906 -6.943 -7.063 1.00 0.00 O ATOM 784 CB CYS A 56 -3.935 -3.785 -6.822 1.00 0.00 C ATOM 785 SG CYS A 56 -3.786 -2.953 -8.435 1.00 0.00 S ATOM 0 H CYS A 56 -5.529 -3.331 -5.037 1.00 0.00 H new ATOM 0 HA CYS A 56 -5.757 -4.639 -7.598 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -3.888 -3.034 -6.033 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -3.078 -4.444 -6.686 1.00 0.00 H new ATOM 0 HG CYS A 56 -4.123 -1.703 -8.312 1.00 0.00 H new ATOM 790 N TYR A 57 -4.559 -6.206 -4.961 1.00 0.00 N ATOM 791 CA TYR A 57 -4.217 -7.519 -4.436 1.00 0.00 C ATOM 792 C TYR A 57 -5.470 -8.337 -4.108 1.00 0.00 C ATOM 793 O TYR A 57 -5.435 -9.568 -4.120 1.00 0.00 O ATOM 794 CB TYR A 57 -3.342 -7.379 -3.188 1.00 0.00 C ATOM 795 CG TYR A 57 -2.438 -8.568 -2.938 1.00 0.00 C ATOM 796 CD1 TYR A 57 -1.190 -8.655 -3.539 1.00 0.00 C ATOM 797 CD2 TYR A 57 -2.835 -9.602 -2.099 1.00 0.00 C ATOM 798 CE1 TYR A 57 -0.360 -9.735 -3.310 1.00 0.00 C ATOM 799 CE2 TYR A 57 -2.010 -10.686 -1.864 1.00 0.00 C ATOM 800 CZ TYR A 57 -0.775 -10.749 -2.472 1.00 0.00 C ATOM 801 OH TYR A 57 0.048 -11.828 -2.241 1.00 0.00 O ATOM 0 H TYR A 57 -4.531 -5.456 -4.271 1.00 0.00 H new ATOM 0 HA TYR A 57 -3.661 -8.050 -5.208 1.00 0.00 H new ATOM 0 HB2 TYR A 57 -2.729 -6.483 -3.284 1.00 0.00 H new ATOM 0 HB3 TYR A 57 -3.985 -7.234 -2.320 1.00 0.00 H new ATOM 0 HD1 TYR A 57 -0.862 -7.864 -4.197 1.00 0.00 H new ATOM 0 HD2 TYR A 57 -3.803 -9.558 -1.623 1.00 0.00 H new ATOM 0 HE1 TYR A 57 0.609 -9.785 -3.785 1.00 0.00 H new ATOM 0 HE2 TYR A 57 -2.332 -11.480 -1.207 1.00 0.00 H new ATOM 0 HH TYR A 57 -0.394 -12.451 -1.627 1.00 0.00 H new ATOM 811 N GLY A 58 -6.571 -7.646 -3.807 1.00 0.00 N ATOM 812 CA GLY A 58 -7.813 -8.321 -3.468 1.00 0.00 C ATOM 813 C GLY A 58 -7.932 -8.590 -1.978 1.00 0.00 C ATOM 814 O GLY A 58 -8.488 -9.611 -1.569 1.00 0.00 O ATOM 0 H GLY A 58 -6.623 -6.627 -3.792 1.00 0.00 H new ATOM 0 HA2 GLY A 58 -8.656 -7.712 -3.794 1.00 0.00 H new ATOM 0 HA3 GLY A 58 -7.872 -9.264 -4.012 1.00 0.00 H new ATOM 818 N VAL A 59 -7.411 -7.666 -1.168 1.00 0.00 N ATOM 819 CA VAL A 59 -7.460 -7.800 0.284 1.00 0.00 C ATOM 820 C VAL A 59 -8.899 -7.674 0.788 1.00 0.00 C ATOM 821 O VAL A 59 -9.628 -6.773 0.374 1.00 0.00 O ATOM 822 CB VAL A 59 -6.577 -6.737 0.978 1.00 0.00 C ATOM 823 CG1 VAL A 59 -6.501 -6.991 2.475 1.00 0.00 C ATOM 824 CG2 VAL A 59 -5.181 -6.713 0.369 1.00 0.00 C ATOM 0 H VAL A 59 -6.951 -6.817 -1.496 1.00 0.00 H new ATOM 0 HA VAL A 59 -7.074 -8.789 0.533 1.00 0.00 H new ATOM 0 HB VAL A 59 -7.037 -5.762 0.820 1.00 0.00 H new ATOM 0 HG11 VAL A 59 -5.875 -6.231 2.942 1.00 0.00 H new ATOM 0 HG12 VAL A 59 -7.503 -6.948 2.903 1.00 0.00 H new ATOM 0 HG13 VAL A 59 -6.071 -7.976 2.656 1.00 0.00 H new ATOM 0 HG21 VAL A 59 -4.577 -5.958 0.873 1.00 0.00 H new ATOM 0 HG22 VAL A 59 -4.714 -7.691 0.490 1.00 0.00 H new ATOM 0 HG23 VAL A 59 -5.251 -6.473 -0.692 1.00 0.00 H new ATOM 834 N PRO A 60 -9.330 -8.587 1.686 1.00 0.00 N ATOM 835 CA PRO A 60 -10.695 -8.572 2.231 1.00 0.00 C ATOM 836 C PRO A 60 -10.973 -7.353 3.109 1.00 0.00 C ATOM 837 O PRO A 60 -12.015 -6.710 2.972 1.00 0.00 O ATOM 838 CB PRO A 60 -10.768 -9.864 3.052 1.00 0.00 C ATOM 839 CG PRO A 60 -9.354 -10.191 3.387 1.00 0.00 C ATOM 840 CD PRO A 60 -8.531 -9.703 2.227 1.00 0.00 C ATOM 0 HA PRO A 60 -11.443 -8.513 1.440 1.00 0.00 H new ATOM 0 HB2 PRO A 60 -11.365 -9.725 3.953 1.00 0.00 H new ATOM 0 HB3 PRO A 60 -11.234 -10.668 2.482 1.00 0.00 H new ATOM 0 HG2 PRO A 60 -9.050 -9.704 4.314 1.00 0.00 H new ATOM 0 HG3 PRO A 60 -9.225 -11.263 3.533 1.00 0.00 H new ATOM 0 HD2 PRO A 60 -7.543 -9.372 2.547 1.00 0.00 H new ATOM 0 HD3 PRO A 60 -8.380 -10.486 1.484 1.00 0.00 H new ATOM 848 N TYR A 61 -10.040 -7.037 4.008 1.00 0.00 N ATOM 849 CA TYR A 61 -10.191 -5.890 4.904 1.00 0.00 C ATOM 850 C TYR A 61 -8.846 -5.195 5.120 1.00 0.00 C ATOM 851 O TYR A 61 -7.842 -5.572 4.520 1.00 0.00 O ATOM 852 CB TYR A 61 -10.777 -6.323 6.258 1.00 0.00 C ATOM 853 CG TYR A 61 -11.714 -7.511 6.185 1.00 0.00 C ATOM 854 CD1 TYR A 61 -13.053 -7.348 5.849 1.00 0.00 C ATOM 855 CD2 TYR A 61 -11.256 -8.794 6.453 1.00 0.00 C ATOM 856 CE1 TYR A 61 -13.907 -8.431 5.783 1.00 0.00 C ATOM 857 CE2 TYR A 61 -12.104 -9.881 6.389 1.00 0.00 C ATOM 858 CZ TYR A 61 -13.429 -9.696 6.054 1.00 0.00 C ATOM 859 OH TYR A 61 -14.278 -10.778 5.988 1.00 0.00 O ATOM 0 H TYR A 61 -9.173 -7.559 4.135 1.00 0.00 H new ATOM 0 HA TYR A 61 -10.881 -5.189 4.434 1.00 0.00 H new ATOM 0 HB2 TYR A 61 -9.957 -6.564 6.934 1.00 0.00 H new ATOM 0 HB3 TYR A 61 -11.313 -5.480 6.694 1.00 0.00 H new ATOM 0 HD1 TYR A 61 -13.431 -6.359 5.636 1.00 0.00 H new ATOM 0 HD2 TYR A 61 -10.219 -8.944 6.716 1.00 0.00 H new ATOM 0 HE1 TYR A 61 -14.945 -8.288 5.520 1.00 0.00 H new ATOM 0 HE2 TYR A 61 -11.732 -10.872 6.600 1.00 0.00 H new ATOM 0 HH TYR A 61 -13.784 -11.596 6.206 1.00 0.00 H new ATOM 869 N ILE A 62 -8.833 -4.186 5.991 1.00 0.00 N ATOM 870 CA ILE A 62 -7.607 -3.449 6.290 1.00 0.00 C ATOM 871 C ILE A 62 -7.373 -3.374 7.802 1.00 0.00 C ATOM 872 O ILE A 62 -7.681 -2.367 8.440 1.00 0.00 O ATOM 873 CB ILE A 62 -7.635 -2.023 5.696 1.00 0.00 C ATOM 874 CG1 ILE A 62 -7.892 -2.081 4.189 1.00 0.00 C ATOM 875 CG2 ILE A 62 -6.325 -1.298 5.982 1.00 0.00 C ATOM 876 CD1 ILE A 62 -8.182 -0.729 3.570 1.00 0.00 C ATOM 0 H ILE A 62 -9.655 -3.862 6.500 1.00 0.00 H new ATOM 0 HA ILE A 62 -6.785 -3.994 5.826 1.00 0.00 H new ATOM 0 HB ILE A 62 -8.446 -1.468 6.168 1.00 0.00 H new ATOM 0 HG12 ILE A 62 -7.023 -2.517 3.697 1.00 0.00 H new ATOM 0 HG13 ILE A 62 -8.734 -2.747 3.998 1.00 0.00 H new ATOM 0 HG21 ILE A 62 -6.363 -0.295 5.556 1.00 0.00 H new ATOM 0 HG22 ILE A 62 -6.175 -1.229 7.059 1.00 0.00 H new ATOM 0 HG23 ILE A 62 -5.498 -1.850 5.535 1.00 0.00 H new ATOM 0 HD11 ILE A 62 -8.354 -0.848 2.500 1.00 0.00 H new ATOM 0 HD12 ILE A 62 -9.069 -0.299 4.035 1.00 0.00 H new ATOM 0 HD13 ILE A 62 -7.332 -0.066 3.729 1.00 0.00 H new ATOM 888 N PRO A 63 -6.819 -4.453 8.388 1.00 0.00 N ATOM 889 CA PRO A 63 -6.535 -4.522 9.830 1.00 0.00 C ATOM 890 C PRO A 63 -5.579 -3.422 10.292 1.00 0.00 C ATOM 891 O PRO A 63 -4.910 -2.788 9.474 1.00 0.00 O ATOM 892 CB PRO A 63 -5.879 -5.899 10.003 1.00 0.00 C ATOM 893 CG PRO A 63 -6.303 -6.684 8.812 1.00 0.00 C ATOM 894 CD PRO A 63 -6.432 -5.692 7.692 1.00 0.00 C ATOM 0 HA PRO A 63 -7.439 -4.385 10.424 1.00 0.00 H new ATOM 0 HB2 PRO A 63 -4.793 -5.815 10.053 1.00 0.00 H new ATOM 0 HB3 PRO A 63 -6.205 -6.377 10.927 1.00 0.00 H new ATOM 0 HG2 PRO A 63 -5.570 -7.454 8.570 1.00 0.00 H new ATOM 0 HG3 PRO A 63 -7.250 -7.192 8.995 1.00 0.00 H new ATOM 0 HD2 PRO A 63 -5.495 -5.573 7.148 1.00 0.00 H new ATOM 0 HD3 PRO A 63 -7.185 -5.999 6.966 1.00 0.00 H new ATOM 902 N GLU A 64 -5.515 -3.208 11.605 1.00 0.00 N ATOM 903 CA GLU A 64 -4.638 -2.188 12.177 1.00 0.00 C ATOM 904 C GLU A 64 -3.427 -2.819 12.873 1.00 0.00 C ATOM 905 O GLU A 64 -2.889 -2.260 13.833 1.00 0.00 O ATOM 906 CB GLU A 64 -5.419 -1.309 13.160 1.00 0.00 C ATOM 907 CG GLU A 64 -6.081 -0.106 12.503 1.00 0.00 C ATOM 908 CD GLU A 64 -7.561 -0.320 12.245 1.00 0.00 C ATOM 909 OE1 GLU A 64 -7.907 -1.263 11.501 1.00 0.00 O ATOM 910 OE2 GLU A 64 -8.374 0.456 12.788 1.00 0.00 O ATOM 0 H GLU A 64 -6.060 -3.728 12.293 1.00 0.00 H new ATOM 0 HA GLU A 64 -4.268 -1.567 11.361 1.00 0.00 H new ATOM 0 HB2 GLU A 64 -6.184 -1.914 13.648 1.00 0.00 H new ATOM 0 HB3 GLU A 64 -4.743 -0.961 13.940 1.00 0.00 H new ATOM 0 HG2 GLU A 64 -5.950 0.769 13.140 1.00 0.00 H new ATOM 0 HG3 GLU A 64 -5.579 0.109 11.560 1.00 0.00 H new ATOM 917 N GLY A 65 -2.996 -3.981 12.377 1.00 0.00 N ATOM 918 CA GLY A 65 -1.849 -4.663 12.952 1.00 0.00 C ATOM 919 C GLY A 65 -0.668 -4.706 12.000 1.00 0.00 C ATOM 920 O GLY A 65 -0.305 -3.688 11.408 1.00 0.00 O ATOM 0 H GLY A 65 -3.424 -4.461 11.585 1.00 0.00 H new ATOM 0 HA2 GLY A 65 -1.553 -4.159 13.872 1.00 0.00 H new ATOM 0 HA3 GLY A 65 -2.132 -5.680 13.223 1.00 0.00 H new ATOM 924 N GLN A 66 -0.068 -5.887 11.853 1.00 0.00 N ATOM 925 CA GLN A 66 1.080 -6.058 10.966 1.00 0.00 C ATOM 926 C GLN A 66 0.704 -6.851 9.716 1.00 0.00 C ATOM 927 O GLN A 66 -0.152 -7.741 9.765 1.00 0.00 O ATOM 928 CB GLN A 66 2.220 -6.770 11.701 1.00 0.00 C ATOM 929 CG GLN A 66 2.710 -6.035 12.940 1.00 0.00 C ATOM 930 CD GLN A 66 4.093 -6.483 13.373 1.00 0.00 C ATOM 931 OE1 GLN A 66 4.251 -7.140 14.402 1.00 0.00 O ATOM 932 NE2 GLN A 66 5.106 -6.130 12.588 1.00 0.00 N ATOM 0 H GLN A 66 -0.358 -6.737 12.336 1.00 0.00 H new ATOM 0 HA GLN A 66 1.410 -5.066 10.659 1.00 0.00 H new ATOM 0 HB2 GLN A 66 1.886 -7.766 11.990 1.00 0.00 H new ATOM 0 HB3 GLN A 66 3.056 -6.901 11.014 1.00 0.00 H new ATOM 0 HG2 GLN A 66 2.725 -4.963 12.741 1.00 0.00 H new ATOM 0 HG3 GLN A 66 2.007 -6.198 13.757 1.00 0.00 H new ATOM 0 HE21 GLN A 66 4.931 -5.585 11.744 1.00 0.00 H new ATOM 0 HE22 GLN A 66 6.058 -6.404 12.830 1.00 0.00 H new ATOM 941 N TRP A 67 1.352 -6.529 8.597 1.00 0.00 N ATOM 942 CA TRP A 67 1.098 -7.212 7.333 1.00 0.00 C ATOM 943 C TRP A 67 2.349 -7.950 6.858 1.00 0.00 C ATOM 944 O TRP A 67 3.338 -7.322 6.477 1.00 0.00 O ATOM 945 CB TRP A 67 0.641 -6.212 6.264 1.00 0.00 C ATOM 946 CG TRP A 67 0.033 -6.866 5.058 1.00 0.00 C ATOM 947 CD1 TRP A 67 -0.878 -7.882 5.050 1.00 0.00 C ATOM 948 CD2 TRP A 67 0.296 -6.552 3.683 1.00 0.00 C ATOM 949 NE1 TRP A 67 -1.198 -8.221 3.759 1.00 0.00 N ATOM 950 CE2 TRP A 67 -0.492 -7.418 2.900 1.00 0.00 C ATOM 951 CE3 TRP A 67 1.118 -5.624 3.037 1.00 0.00 C ATOM 952 CZ2 TRP A 67 -0.481 -7.381 1.508 1.00 0.00 C ATOM 953 CZ3 TRP A 67 1.128 -5.590 1.656 1.00 0.00 C ATOM 954 CH2 TRP A 67 0.333 -6.463 0.904 1.00 0.00 C ATOM 0 H TRP A 67 2.059 -5.796 8.542 1.00 0.00 H new ATOM 0 HA TRP A 67 0.304 -7.941 7.495 1.00 0.00 H new ATOM 0 HB2 TRP A 67 -0.086 -5.529 6.703 1.00 0.00 H new ATOM 0 HB3 TRP A 67 1.495 -5.611 5.951 1.00 0.00 H new ATOM 0 HD1 TRP A 67 -1.288 -8.351 5.932 1.00 0.00 H new ATOM 0 HE1 TRP A 67 -1.854 -8.952 3.483 1.00 0.00 H new ATOM 0 HE3 TRP A 67 1.735 -4.945 3.608 1.00 0.00 H new ATOM 0 HZ2 TRP A 67 -1.094 -8.054 0.926 1.00 0.00 H new ATOM 0 HZ3 TRP A 67 1.760 -4.877 1.148 1.00 0.00 H new ATOM 0 HH2 TRP A 67 0.363 -6.411 -0.174 1.00 0.00 H new ATOM 965 N LEU A 68 2.294 -9.284 6.881 1.00 0.00 N ATOM 966 CA LEU A 68 3.421 -10.110 6.443 1.00 0.00 C ATOM 967 C LEU A 68 3.050 -10.898 5.191 1.00 0.00 C ATOM 968 O LEU A 68 2.292 -11.868 5.264 1.00 0.00 O ATOM 969 CB LEU A 68 3.858 -11.097 7.540 1.00 0.00 C ATOM 970 CG LEU A 68 4.598 -10.500 8.751 1.00 0.00 C ATOM 971 CD1 LEU A 68 6.051 -10.208 8.399 1.00 0.00 C ATOM 972 CD2 LEU A 68 3.909 -9.243 9.259 1.00 0.00 C ATOM 0 H LEU A 68 1.482 -9.814 7.198 1.00 0.00 H new ATOM 0 HA LEU A 68 4.249 -9.435 6.226 1.00 0.00 H new ATOM 0 HB2 LEU A 68 2.971 -11.615 7.905 1.00 0.00 H new ATOM 0 HB3 LEU A 68 4.502 -11.849 7.084 1.00 0.00 H new ATOM 0 HG LEU A 68 4.574 -11.239 9.552 1.00 0.00 H new ATOM 0 HD11 LEU A 68 6.558 -9.787 9.267 1.00 0.00 H new ATOM 0 HD12 LEU A 68 6.546 -11.133 8.103 1.00 0.00 H new ATOM 0 HD13 LEU A 68 6.090 -9.496 7.575 1.00 0.00 H new ATOM 0 HD21 LEU A 68 4.457 -8.848 10.114 1.00 0.00 H new ATOM 0 HD22 LEU A 68 3.885 -8.495 8.466 1.00 0.00 H new ATOM 0 HD23 LEU A 68 2.890 -9.484 9.562 1.00 0.00 H new ATOM 984 N CYS A 69 3.587 -10.482 4.047 1.00 0.00 N ATOM 985 CA CYS A 69 3.320 -11.153 2.778 1.00 0.00 C ATOM 986 C CYS A 69 3.783 -12.611 2.829 1.00 0.00 C ATOM 987 O CYS A 69 4.504 -13.017 3.741 1.00 0.00 O ATOM 988 CB CYS A 69 4.002 -10.411 1.622 1.00 0.00 C ATOM 989 SG CYS A 69 5.823 -10.461 1.657 1.00 0.00 S ATOM 0 H CYS A 69 4.212 -9.680 3.973 1.00 0.00 H new ATOM 0 HA CYS A 69 2.244 -11.142 2.606 1.00 0.00 H new ATOM 0 HB2 CYS A 69 3.658 -10.839 0.680 1.00 0.00 H new ATOM 0 HB3 CYS A 69 3.680 -9.370 1.636 1.00 0.00 H new ATOM 0 HG CYS A 69 6.229 -10.627 2.881 1.00 0.00 H new ATOM 994 N ARG A 70 3.341 -13.398 1.852 1.00 0.00 N ATOM 995 CA ARG A 70 3.677 -14.822 1.778 1.00 0.00 C ATOM 996 C ARG A 70 5.185 -15.097 1.847 1.00 0.00 C ATOM 997 O ARG A 70 5.588 -16.197 2.224 1.00 0.00 O ATOM 998 CB ARG A 70 3.111 -15.425 0.491 1.00 0.00 C ATOM 999 CG ARG A 70 1.826 -16.216 0.697 1.00 0.00 C ATOM 1000 CD ARG A 70 0.887 -16.080 -0.493 1.00 0.00 C ATOM 1001 NE ARG A 70 1.455 -16.651 -1.715 1.00 0.00 N ATOM 1002 CZ ARG A 70 1.002 -16.384 -2.945 1.00 0.00 C ATOM 1003 NH1 ARG A 70 -0.033 -15.565 -3.120 1.00 0.00 N ATOM 1004 NH2 ARG A 70 1.582 -16.942 -4.003 1.00 0.00 N ATOM 0 H ARG A 70 2.743 -13.072 1.092 1.00 0.00 H new ATOM 0 HA ARG A 70 3.227 -15.290 2.653 1.00 0.00 H new ATOM 0 HB2 ARG A 70 2.923 -14.623 -0.223 1.00 0.00 H new ATOM 0 HB3 ARG A 70 3.862 -16.078 0.046 1.00 0.00 H new ATOM 0 HG2 ARG A 70 2.067 -17.268 0.853 1.00 0.00 H new ATOM 0 HG3 ARG A 70 1.324 -15.867 1.599 1.00 0.00 H new ATOM 0 HD2 ARG A 70 -0.057 -16.576 -0.267 1.00 0.00 H new ATOM 0 HD3 ARG A 70 0.662 -15.026 -0.657 1.00 0.00 H new ATOM 0 HE ARG A 70 2.244 -17.291 -1.623 1.00 0.00 H new ATOM 0 HH11 ARG A 70 -0.486 -15.136 -2.313 1.00 0.00 H new ATOM 0 HH12 ARG A 70 -0.373 -15.366 -4.061 1.00 0.00 H new ATOM 0 HH21 ARG A 70 2.373 -17.574 -3.877 1.00 0.00 H new ATOM 0 HH22 ARG A 70 1.236 -16.738 -4.941 1.00 0.00 H new ATOM 1018 N HIS A 71 6.020 -14.121 1.488 1.00 0.00 N ATOM 1019 CA HIS A 71 7.464 -14.320 1.515 1.00 0.00 C ATOM 1020 C HIS A 71 7.999 -14.278 2.936 1.00 0.00 C ATOM 1021 O HIS A 71 8.821 -15.111 3.326 1.00 0.00 O ATOM 1022 CB HIS A 71 8.164 -13.261 0.659 1.00 0.00 C ATOM 1023 CG HIS A 71 9.490 -13.708 0.124 1.00 0.00 C ATOM 1024 ND1 HIS A 71 9.659 -14.211 -1.149 1.00 0.00 N ATOM 1025 CD2 HIS A 71 10.716 -13.725 0.700 1.00 0.00 C ATOM 1026 CE1 HIS A 71 10.931 -14.519 -1.331 1.00 0.00 C ATOM 1027 NE2 HIS A 71 11.594 -14.234 -0.226 1.00 0.00 N ATOM 0 H HIS A 71 5.723 -13.196 1.179 1.00 0.00 H new ATOM 0 HA HIS A 71 7.673 -15.307 1.102 1.00 0.00 H new ATOM 0 HB2 HIS A 71 7.516 -12.993 -0.175 1.00 0.00 H new ATOM 0 HB3 HIS A 71 8.306 -12.359 1.255 1.00 0.00 H new ATOM 0 HD2 HIS A 71 10.958 -13.399 1.701 1.00 0.00 H new ATOM 0 HE1 HIS A 71 11.357 -14.934 -2.233 1.00 0.00 H new ATOM 0 HE2 HIS A 71 12.595 -14.370 -0.083 1.00 0.00 H new ATOM 1036 N CYS A 72 7.539 -13.302 3.704 1.00 0.00 N ATOM 1037 CA CYS A 72 7.984 -13.148 5.076 1.00 0.00 C ATOM 1038 C CYS A 72 7.231 -14.074 6.018 1.00 0.00 C ATOM 1039 O CYS A 72 7.844 -14.743 6.851 1.00 0.00 O ATOM 1040 CB CYS A 72 7.843 -11.707 5.510 1.00 0.00 C ATOM 1041 SG CYS A 72 6.188 -11.002 5.277 1.00 0.00 S ATOM 0 H CYS A 72 6.858 -12.606 3.399 1.00 0.00 H new ATOM 0 HA CYS A 72 9.036 -13.428 5.122 1.00 0.00 H new ATOM 0 HB2 CYS A 72 8.110 -11.632 6.564 1.00 0.00 H new ATOM 0 HB3 CYS A 72 8.561 -11.103 4.956 1.00 0.00 H new ATOM 0 HG CYS A 72 5.434 -11.861 4.658 1.00 0.00 H new