USER MOD reduce.3.24.130724 H: found=0, std=0, add=289, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 290 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 39 HIS : no HE2:sc= -7.72! C(o=-7.7!,f=-11!) USER MOD Single : A 47 TYR OH : rot 130:sc= -1.7! USER MOD Single : A 48 LYS NZ :NH3+ -154:sc= -0.383 (180deg=-1.87!) USER MOD Single : A 49 GLN : amide:sc=-0.00553 K(o=-0.0055,f=-0.68) USER MOD Single : A 52 THR OG1 : rot 180:sc= 0 USER MOD Single : A 58 THR OG1 : rot 180:sc= -0.0197 USER MOD Single : A 59 LYS NZ :NH3+ -123:sc=-0.00312 (180deg=-0.296) USER MOD Single : A 62 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 28 -7.326 -6.510 12.821 1.00 50.00 N ATOM 2 CA PRO A 28 -7.564 -7.919 12.398 1.00 50.00 C ATOM 3 C PRO A 28 -8.247 -7.959 11.027 1.00 50.00 C ATOM 4 O PRO A 28 -9.451 -7.830 10.919 1.00 50.00 O ATOM 5 CB PRO A 28 -8.487 -8.474 13.476 1.00 0.00 C ATOM 6 CG PRO A 28 -9.179 -7.277 14.040 1.00 0.00 C ATOM 7 CD PRO A 28 -8.224 -6.120 13.913 1.00 0.00 C ATOM 0 HA PRO A 28 -6.643 -8.493 12.298 1.00 50.00 H new ATOM 0 HB2 PRO A 28 -9.201 -9.183 13.058 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -7.924 -9.004 14.244 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -10.104 -7.075 13.500 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -9.449 -7.443 15.083 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -8.750 -5.193 13.684 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -7.675 -5.954 14.840 1.00 0.00 H new ATOM 17 N VAL A 29 -7.491 -8.141 9.980 1.00 50.00 N ATOM 18 CA VAL A 29 -8.102 -8.191 8.621 1.00 50.00 C ATOM 19 C VAL A 29 -7.274 -9.092 7.700 1.00 50.00 C ATOM 20 O VAL A 29 -6.065 -9.148 7.797 1.00 50.00 O ATOM 21 CB VAL A 29 -8.075 -6.746 8.124 1.00 0.00 C ATOM 22 CG1 VAL A 29 -8.972 -5.883 9.013 1.00 0.00 C ATOM 23 CG2 VAL A 29 -6.641 -6.217 8.177 1.00 0.00 C ATOM 0 H VAL A 29 -6.478 -8.257 10.006 1.00 50.00 H new ATOM 0 HA VAL A 29 -9.113 -8.599 8.637 1.00 50.00 H new ATOM 0 HB VAL A 29 -8.439 -6.707 7.097 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -8.953 -4.853 8.658 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -9.994 -6.261 8.975 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -8.610 -5.920 10.040 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -6.620 -5.186 7.823 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -6.277 -6.255 9.204 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -6.003 -6.832 7.542 1.00 0.00 H new ATOM 33 N THR A 30 -7.915 -9.792 6.804 1.00 50.00 N ATOM 34 CA THR A 30 -7.162 -10.684 5.876 1.00 50.00 C ATOM 35 C THR A 30 -7.109 -10.061 4.478 1.00 50.00 C ATOM 36 O THR A 30 -8.095 -10.016 3.771 1.00 50.00 O ATOM 37 CB THR A 30 -7.956 -11.993 5.854 1.00 0.00 C ATOM 38 OG1 THR A 30 -8.040 -12.514 7.173 1.00 0.00 O ATOM 39 CG2 THR A 30 -7.254 -13.005 4.948 1.00 0.00 C ATOM 0 H THR A 30 -8.927 -9.785 6.674 1.00 50.00 H new ATOM 0 HA THR A 30 -6.131 -10.840 6.194 1.00 50.00 H new ATOM 0 HB THR A 30 -8.959 -11.803 5.472 1.00 0.00 H new ATOM 0 HG1 THR A 30 -8.549 -13.351 7.162 1.00 0.00 H new ATOM 0 HG21 THR A 30 -7.821 -13.936 4.934 1.00 0.00 H new ATOM 0 HG22 THR A 30 -7.189 -12.604 3.936 1.00 0.00 H new ATOM 0 HG23 THR A 30 -6.250 -13.197 5.327 1.00 0.00 H new ATOM 47 N CYS A 31 -5.965 -9.577 4.079 1.00 50.00 N ATOM 48 CA CYS A 31 -5.849 -8.953 2.730 1.00 50.00 C ATOM 49 C CYS A 31 -5.813 -10.033 1.645 1.00 50.00 C ATOM 50 O CYS A 31 -5.809 -9.740 0.465 1.00 50.00 O ATOM 51 CB CYS A 31 -4.532 -8.178 2.766 1.00 0.00 C ATOM 52 SG CYS A 31 -4.661 -6.832 3.972 1.00 0.00 S ATOM 0 H CYS A 31 -5.106 -9.586 4.628 1.00 50.00 H new ATOM 0 HA CYS A 31 -6.696 -8.306 2.499 1.00 50.00 H new ATOM 0 HB2 CYS A 31 -3.712 -8.844 3.034 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -4.306 -7.776 1.778 1.00 0.00 H new ATOM 57 N LEU A 32 -5.793 -11.279 2.032 1.00 50.00 N ATOM 58 CA LEU A 32 -5.763 -12.372 1.019 1.00 50.00 C ATOM 59 C LEU A 32 -6.944 -12.227 0.058 1.00 50.00 C ATOM 60 O LEU A 32 -6.787 -12.262 -1.146 1.00 50.00 O ATOM 61 CB LEU A 32 -5.882 -13.664 1.826 1.00 0.00 C ATOM 62 CG LEU A 32 -5.929 -14.860 0.874 1.00 0.00 C ATOM 63 CD1 LEU A 32 -4.692 -14.849 -0.025 1.00 0.00 C ATOM 64 CD2 LEU A 32 -5.959 -16.154 1.686 1.00 0.00 C ATOM 0 H LEU A 32 -5.796 -11.587 3.004 1.00 50.00 H new ATOM 0 HA LEU A 32 -4.856 -12.354 0.415 1.00 50.00 H new ATOM 0 HB2 LEU A 32 -5.035 -13.760 2.505 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -6.782 -13.640 2.440 1.00 0.00 H new ATOM 0 HG LEU A 32 -6.825 -14.797 0.256 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -4.727 -15.702 -0.703 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -4.671 -13.926 -0.604 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -3.794 -14.911 0.590 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -5.993 -17.008 1.009 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -5.064 -16.216 2.304 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -6.842 -16.162 2.325 1.00 0.00 H new ATOM 76 N LYS A 33 -8.122 -12.063 0.585 1.00 50.00 N ATOM 77 CA LYS A 33 -9.320 -11.913 -0.291 1.00 50.00 C ATOM 78 C LYS A 33 -9.160 -10.692 -1.198 1.00 50.00 C ATOM 79 O LYS A 33 -9.574 -10.692 -2.339 1.00 50.00 O ATOM 80 CB LYS A 33 -10.492 -11.713 0.670 1.00 0.00 C ATOM 81 CG LYS A 33 -10.728 -13.001 1.463 1.00 0.00 C ATOM 82 CD LYS A 33 -11.838 -12.770 2.489 1.00 0.00 C ATOM 83 CE LYS A 33 -12.015 -14.030 3.340 1.00 0.00 C ATOM 84 NZ LYS A 33 -13.008 -13.647 4.382 1.00 0.00 N ATOM 0 H LYS A 33 -8.310 -12.026 1.587 1.00 50.00 H new ATOM 0 HA LYS A 33 -9.467 -12.776 -0.940 1.00 50.00 H new ATOM 0 HB2 LYS A 33 -10.281 -10.888 1.350 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -11.391 -11.446 0.114 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -11.004 -13.811 0.788 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -9.810 -13.305 1.966 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -11.589 -11.920 3.125 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -12.772 -12.526 1.982 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -12.374 -14.866 2.740 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -11.071 -14.341 3.788 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -13.185 -14.458 5.008 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -12.636 -12.853 4.941 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -13.898 -13.362 3.925 1.00 0.00 H new ATOM 98 N SER A 34 -8.560 -9.651 -0.695 1.00 50.00 N ATOM 99 CA SER A 34 -8.369 -8.427 -1.522 1.00 50.00 C ATOM 100 C SER A 34 -7.284 -8.664 -2.576 1.00 50.00 C ATOM 101 O SER A 34 -7.284 -8.057 -3.627 1.00 50.00 O ATOM 102 CB SER A 34 -7.931 -7.346 -0.536 1.00 0.00 C ATOM 103 OG SER A 34 -8.980 -7.094 0.388 1.00 0.00 O ATOM 0 H SER A 34 -8.193 -9.594 0.255 1.00 50.00 H new ATOM 0 HA SER A 34 -9.276 -8.146 -2.058 1.00 50.00 H new ATOM 0 HB2 SER A 34 -7.034 -7.665 -0.006 1.00 0.00 H new ATOM 0 HB3 SER A 34 -7.677 -6.432 -1.072 1.00 0.00 H new ATOM 0 HG SER A 34 -8.698 -6.402 1.022 1.00 0.00 H new ATOM 109 N GLY A 35 -6.359 -9.542 -2.300 1.00 50.00 N ATOM 110 CA GLY A 35 -5.275 -9.813 -3.286 1.00 50.00 C ATOM 111 C GLY A 35 -4.051 -8.958 -2.948 1.00 50.00 C ATOM 112 O GLY A 35 -3.003 -9.093 -3.549 1.00 50.00 O ATOM 0 H GLY A 35 -6.307 -10.082 -1.436 1.00 50.00 H new ATOM 0 HA2 GLY A 35 -5.009 -10.870 -3.269 1.00 50.00 H new ATOM 0 HA3 GLY A 35 -5.622 -9.588 -4.295 1.00 50.00 H new ATOM 116 N ALA A 36 -4.174 -8.077 -1.991 1.00 50.00 N ATOM 117 CA ALA A 36 -3.016 -7.214 -1.617 1.00 50.00 C ATOM 118 C ALA A 36 -1.900 -8.067 -1.008 1.00 50.00 C ATOM 119 O ALA A 36 -2.151 -9.000 -0.272 1.00 50.00 O ATOM 120 CB ALA A 36 -3.571 -6.233 -0.584 1.00 0.00 C ATOM 0 H ALA A 36 -5.026 -7.918 -1.453 1.00 50.00 H new ATOM 0 HA ALA A 36 -2.587 -6.698 -2.476 1.00 50.00 H new ATOM 0 HB1 ALA A 36 -2.777 -5.561 -0.257 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -4.378 -5.652 -1.031 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -3.954 -6.786 0.274 1.00 0.00 H new ATOM 126 N ILE A 37 -0.669 -7.757 -1.311 1.00 50.00 N ATOM 127 CA ILE A 37 0.459 -8.555 -0.750 1.00 50.00 C ATOM 128 C ILE A 37 0.868 -8.005 0.618 1.00 50.00 C ATOM 129 O ILE A 37 0.738 -6.828 0.889 1.00 50.00 O ATOM 130 CB ILE A 37 1.598 -8.393 -1.755 1.00 0.00 C ATOM 131 CG1 ILE A 37 2.036 -6.927 -1.804 1.00 0.00 C ATOM 132 CG2 ILE A 37 1.117 -8.827 -3.140 1.00 0.00 C ATOM 133 CD1 ILE A 37 3.518 -6.852 -2.181 1.00 0.00 C ATOM 0 H ILE A 37 -0.395 -6.987 -1.922 1.00 50.00 H new ATOM 0 HA ILE A 37 0.191 -9.601 -0.604 1.00 50.00 H new ATOM 0 HB ILE A 37 2.442 -9.012 -1.450 1.00 0.00 H new ATOM 0 HG12 ILE A 37 1.436 -6.381 -2.532 1.00 0.00 H new ATOM 0 HG13 ILE A 37 1.871 -6.454 -0.836 1.00 0.00 H new ATOM 0 HG21 ILE A 37 1.928 -8.712 -3.859 1.00 0.00 H new ATOM 0 HG22 ILE A 37 0.806 -9.871 -3.107 1.00 0.00 H new ATOM 0 HG23 ILE A 37 0.273 -8.207 -3.443 1.00 0.00 H new ATOM 0 HD11 ILE A 37 3.832 -5.809 -2.217 1.00 0.00 H new ATOM 0 HD12 ILE A 37 4.110 -7.384 -1.437 1.00 0.00 H new ATOM 0 HD13 ILE A 37 3.668 -7.310 -3.159 1.00 0.00 H new ATOM 145 N CYS A 38 1.362 -8.847 1.481 1.00 50.00 N ATOM 146 CA CYS A 38 1.780 -8.374 2.830 1.00 50.00 C ATOM 147 C CYS A 38 3.307 -8.324 2.920 1.00 50.00 C ATOM 148 O CYS A 38 3.998 -9.149 2.354 1.00 50.00 O ATOM 149 CB CYS A 38 1.211 -9.406 3.805 1.00 0.00 C ATOM 150 SG CYS A 38 -0.592 -9.434 3.664 1.00 0.00 S ATOM 0 H CYS A 38 1.495 -9.844 1.311 1.00 50.00 H new ATOM 0 HA CYS A 38 1.419 -7.369 3.049 1.00 50.00 H new ATOM 0 HB2 CYS A 38 1.619 -10.393 3.587 1.00 0.00 H new ATOM 0 HB3 CYS A 38 1.503 -9.159 4.825 1.00 0.00 H new ATOM 155 N HIS A 39 3.839 -7.365 3.625 1.00 50.00 N ATOM 156 CA HIS A 39 5.323 -7.269 3.747 1.00 50.00 C ATOM 157 C HIS A 39 5.720 -6.990 5.199 1.00 50.00 C ATOM 158 O HIS A 39 4.920 -6.511 5.980 1.00 50.00 O ATOM 159 CB HIS A 39 5.729 -6.102 2.841 1.00 0.00 C ATOM 160 CG HIS A 39 5.932 -6.603 1.438 1.00 0.00 C ATOM 161 ND1 HIS A 39 7.135 -7.141 1.011 1.00 0.00 N ATOM 162 CD2 HIS A 39 5.093 -6.653 0.354 1.00 0.00 C ATOM 163 CE1 HIS A 39 6.988 -7.491 -0.280 1.00 0.00 C ATOM 164 NE2 HIS A 39 5.761 -7.213 -0.731 1.00 0.00 N ATOM 0 H HIS A 39 3.314 -6.645 4.121 1.00 50.00 H new ATOM 0 HA HIS A 39 5.818 -8.196 3.457 1.00 50.00 H new ATOM 0 HB2 HIS A 39 4.958 -5.331 2.855 1.00 0.00 H new ATOM 0 HB3 HIS A 39 6.646 -5.643 3.211 1.00 0.00 H new ATOM 0 HD1 HIS A 39 7.979 -7.252 1.573 1.00 0.00 H new ATOM 0 HD2 HIS A 39 4.069 -6.310 0.344 1.00 0.00 H new ATOM 0 HE1 HIS A 39 7.766 -7.941 -0.878 1.00 0.00 H new ATOM 172 N PRO A 40 6.948 -7.303 5.512 1.00 50.00 N ATOM 173 CA PRO A 40 7.465 -7.088 6.888 1.00 50.00 C ATOM 174 C PRO A 40 7.621 -5.592 7.168 1.00 50.00 C ATOM 175 O PRO A 40 7.468 -4.767 6.290 1.00 50.00 O ATOM 176 CB PRO A 40 8.821 -7.787 6.873 1.00 0.00 C ATOM 177 CG PRO A 40 9.232 -7.792 5.435 1.00 0.00 C ATOM 178 CD PRO A 40 7.966 -7.882 4.626 1.00 0.00 C ATOM 0 HA PRO A 40 6.803 -7.474 7.663 1.00 50.00 H new ATOM 0 HB2 PRO A 40 9.546 -7.257 7.490 1.00 0.00 H new ATOM 0 HB3 PRO A 40 8.748 -8.801 7.267 1.00 0.00 H new ATOM 0 HG2 PRO A 40 9.786 -6.887 5.187 1.00 0.00 H new ATOM 0 HG3 PRO A 40 9.888 -8.636 5.223 1.00 0.00 H new ATOM 0 HD2 PRO A 40 8.047 -7.327 3.692 1.00 0.00 H new ATOM 0 HD3 PRO A 40 7.730 -8.913 4.364 1.00 0.00 H new ATOM 186 N VAL A 41 7.925 -5.237 8.386 1.00 50.00 N ATOM 187 CA VAL A 41 8.090 -3.794 8.717 1.00 50.00 C ATOM 188 C VAL A 41 6.829 -3.019 8.307 1.00 50.00 C ATOM 189 O VAL A 41 5.761 -3.243 8.841 1.00 50.00 O ATOM 190 CB VAL A 41 9.310 -3.349 7.908 1.00 0.00 C ATOM 191 CG1 VAL A 41 9.783 -1.984 8.408 1.00 0.00 C ATOM 192 CG2 VAL A 41 10.435 -4.371 8.079 1.00 0.00 C ATOM 0 H VAL A 41 8.066 -5.882 9.164 1.00 50.00 H new ATOM 0 HA VAL A 41 8.231 -3.613 9.783 1.00 50.00 H new ATOM 0 HB VAL A 41 9.040 -3.277 6.854 1.00 0.00 H new ATOM 0 HG11 VAL A 41 10.652 -1.667 7.832 1.00 0.00 H new ATOM 0 HG12 VAL A 41 8.982 -1.255 8.288 1.00 0.00 H new ATOM 0 HG13 VAL A 41 10.053 -2.056 9.462 1.00 0.00 H new ATOM 0 HG21 VAL A 41 11.305 -4.055 7.503 1.00 0.00 H new ATOM 0 HG22 VAL A 41 10.704 -4.443 9.133 1.00 0.00 H new ATOM 0 HG23 VAL A 41 10.099 -5.345 7.723 1.00 0.00 H new ATOM 202 N PHE A 42 6.930 -2.117 7.363 1.00 50.00 N ATOM 203 CA PHE A 42 5.724 -1.354 6.937 1.00 50.00 C ATOM 204 C PHE A 42 5.699 -1.226 5.411 1.00 50.00 C ATOM 205 O PHE A 42 6.717 -1.311 4.755 1.00 50.00 O ATOM 206 CB PHE A 42 5.866 0.020 7.590 1.00 0.00 C ATOM 207 CG PHE A 42 6.972 0.788 6.906 1.00 0.00 C ATOM 208 CD1 PHE A 42 8.296 0.639 7.334 1.00 0.00 C ATOM 209 CD2 PHE A 42 6.672 1.647 5.843 1.00 0.00 C ATOM 210 CE1 PHE A 42 9.321 1.351 6.699 1.00 0.00 C ATOM 211 CE2 PHE A 42 7.695 2.359 5.208 1.00 0.00 C ATOM 212 CZ PHE A 42 9.020 2.212 5.636 1.00 0.00 C ATOM 0 H PHE A 42 7.792 -1.879 6.873 1.00 50.00 H new ATOM 0 HA PHE A 42 4.797 -1.846 7.233 1.00 50.00 H new ATOM 0 HB2 PHE A 42 4.927 0.569 7.516 1.00 0.00 H new ATOM 0 HB3 PHE A 42 6.088 -0.091 8.651 1.00 0.00 H new ATOM 0 HD1 PHE A 42 8.527 -0.025 8.154 1.00 0.00 H new ATOM 0 HD2 PHE A 42 5.650 1.760 5.513 1.00 0.00 H new ATOM 0 HE1 PHE A 42 10.343 1.236 7.029 1.00 0.00 H new ATOM 0 HE2 PHE A 42 7.463 3.022 4.388 1.00 0.00 H new ATOM 0 HZ PHE A 42 9.810 2.762 5.147 1.00 0.00 H new ATOM 222 N CYS A 43 4.542 -1.027 4.842 1.00 50.00 N ATOM 223 CA CYS A 43 4.453 -0.900 3.358 1.00 50.00 C ATOM 224 C CYS A 43 5.346 0.244 2.866 1.00 50.00 C ATOM 225 O CYS A 43 5.293 1.341 3.387 1.00 50.00 O ATOM 226 CB CYS A 43 2.983 -0.594 3.077 1.00 0.00 C ATOM 227 SG CYS A 43 1.958 -1.941 3.716 1.00 0.00 S ATOM 0 H CYS A 43 3.655 -0.947 5.339 1.00 50.00 H new ATOM 0 HA CYS A 43 4.788 -1.802 2.846 1.00 50.00 H new ATOM 0 HB2 CYS A 43 2.700 0.348 3.547 1.00 0.00 H new ATOM 0 HB3 CYS A 43 2.823 -0.477 2.005 1.00 0.00 H new ATOM 232 N PRO A 44 6.135 -0.055 1.870 1.00 50.00 N ATOM 233 CA PRO A 44 7.050 0.958 1.290 1.00 50.00 C ATOM 234 C PRO A 44 6.267 2.002 0.495 1.00 50.00 C ATOM 235 O PRO A 44 5.073 2.157 0.652 1.00 50.00 O ATOM 236 CB PRO A 44 7.954 0.142 0.370 1.00 0.00 C ATOM 237 CG PRO A 44 7.152 -1.069 0.021 1.00 0.00 C ATOM 238 CD PRO A 44 6.249 -1.352 1.194 1.00 0.00 C ATOM 0 HA PRO A 44 7.606 1.511 2.047 1.00 50.00 H new ATOM 0 HB2 PRO A 44 8.224 0.708 -0.522 1.00 0.00 H new ATOM 0 HB3 PRO A 44 8.884 -0.130 0.869 1.00 0.00 H new ATOM 0 HG2 PRO A 44 6.568 -0.897 -0.883 1.00 0.00 H new ATOM 0 HG3 PRO A 44 7.804 -1.919 -0.178 1.00 0.00 H new ATOM 0 HD2 PRO A 44 5.276 -1.721 0.870 1.00 0.00 H new ATOM 0 HD3 PRO A 44 6.674 -2.110 1.852 1.00 0.00 H new ATOM 246 N ARG A 45 6.942 2.723 -0.353 1.00 50.00 N ATOM 247 CA ARG A 45 6.258 3.772 -1.164 1.00 50.00 C ATOM 248 C ARG A 45 5.464 3.135 -2.307 1.00 50.00 C ATOM 249 O ARG A 45 4.465 3.664 -2.753 1.00 50.00 O ATOM 250 CB ARG A 45 7.394 4.633 -1.719 1.00 0.00 C ATOM 251 CG ARG A 45 8.167 3.837 -2.773 1.00 0.00 C ATOM 252 CD ARG A 45 9.296 4.701 -3.341 1.00 0.00 C ATOM 253 NE ARG A 45 10.216 4.936 -2.192 1.00 0.00 N ATOM 254 CZ ARG A 45 11.190 5.796 -2.304 1.00 0.00 C ATOM 255 NH1 ARG A 45 11.764 5.986 -3.461 1.00 0.00 N ATOM 256 NH2 ARG A 45 11.592 6.468 -1.259 1.00 0.00 N ATOM 0 H ARG A 45 7.944 2.632 -0.522 1.00 50.00 H new ATOM 0 HA ARG A 45 5.547 4.351 -0.575 1.00 50.00 H new ATOM 0 HB2 ARG A 45 6.992 5.545 -2.159 1.00 0.00 H new ATOM 0 HB3 ARG A 45 8.063 4.936 -0.913 1.00 0.00 H new ATOM 0 HG2 ARG A 45 8.577 2.930 -2.330 1.00 0.00 H new ATOM 0 HG3 ARG A 45 7.496 3.526 -3.573 1.00 0.00 H new ATOM 0 HD2 ARG A 45 9.808 4.194 -4.159 1.00 0.00 H new ATOM 0 HD3 ARG A 45 8.912 5.641 -3.738 1.00 0.00 H new ATOM 0 HE ARG A 45 10.084 4.425 -1.319 1.00 0.00 H new ATOM 0 HH11 ARG A 45 11.451 5.462 -4.278 1.00 0.00 H new ATOM 0 HH12 ARG A 45 12.526 6.659 -3.548 1.00 0.00 H new ATOM 0 HH21 ARG A 45 11.144 6.320 -0.355 1.00 0.00 H new ATOM 0 HH22 ARG A 45 12.354 7.140 -1.347 1.00 0.00 H new ATOM 270 N ARG A 46 5.905 2.009 -2.790 1.00 50.00 N ATOM 271 CA ARG A 46 5.184 1.341 -3.911 1.00 50.00 C ATOM 272 C ARG A 46 3.837 0.788 -3.433 1.00 50.00 C ATOM 273 O ARG A 46 2.912 0.633 -4.205 1.00 50.00 O ATOM 274 CB ARG A 46 6.108 0.205 -4.350 1.00 0.00 C ATOM 275 CG ARG A 46 7.344 0.791 -5.036 1.00 0.00 C ATOM 276 CD ARG A 46 8.361 -0.323 -5.297 1.00 0.00 C ATOM 277 NE ARG A 46 7.804 -1.088 -6.448 1.00 0.00 N ATOM 278 CZ ARG A 46 8.535 -1.988 -7.048 1.00 0.00 C ATOM 279 NH1 ARG A 46 9.014 -2.994 -6.369 1.00 0.00 N ATOM 280 NH2 ARG A 46 8.787 -1.882 -8.323 1.00 0.00 N ATOM 0 H ARG A 46 6.736 1.520 -2.457 1.00 50.00 H new ATOM 0 HA ARG A 46 4.964 2.030 -4.727 1.00 50.00 H new ATOM 0 HB2 ARG A 46 6.406 -0.391 -3.487 1.00 0.00 H new ATOM 0 HB3 ARG A 46 5.582 -0.463 -5.032 1.00 0.00 H new ATOM 0 HG2 ARG A 46 7.061 1.266 -5.975 1.00 0.00 H new ATOM 0 HG3 ARG A 46 7.789 1.564 -4.409 1.00 0.00 H new ATOM 0 HD2 ARG A 46 9.343 0.086 -5.533 1.00 0.00 H new ATOM 0 HD3 ARG A 46 8.483 -0.960 -4.421 1.00 0.00 H new ATOM 0 HE ARG A 46 6.852 -0.909 -6.767 1.00 0.00 H new ATOM 0 HH11 ARG A 46 8.817 -3.076 -5.372 1.00 0.00 H new ATOM 0 HH12 ARG A 46 9.585 -3.698 -6.836 1.00 0.00 H new ATOM 0 HH21 ARG A 46 8.413 -1.095 -8.853 1.00 0.00 H new ATOM 0 HH22 ARG A 46 9.358 -2.586 -8.790 1.00 0.00 H new ATOM 294 N TYR A 47 3.719 0.487 -2.168 1.00 50.00 N ATOM 295 CA TYR A 47 2.428 -0.056 -1.653 1.00 50.00 C ATOM 296 C TYR A 47 1.911 0.794 -0.490 1.00 50.00 C ATOM 297 O TYR A 47 2.673 1.384 0.250 1.00 50.00 O ATOM 298 CB TYR A 47 2.753 -1.464 -1.154 1.00 0.00 C ATOM 299 CG TYR A 47 3.263 -2.314 -2.291 1.00 0.00 C ATOM 300 CD1 TYR A 47 4.507 -2.038 -2.869 1.00 0.00 C ATOM 301 CD2 TYR A 47 2.495 -3.385 -2.761 1.00 0.00 C ATOM 302 CE1 TYR A 47 4.984 -2.834 -3.917 1.00 0.00 C ATOM 303 CE2 TYR A 47 2.971 -4.181 -3.809 1.00 0.00 C ATOM 304 CZ TYR A 47 4.215 -3.905 -4.387 1.00 0.00 C ATOM 305 OH TYR A 47 4.686 -4.690 -5.420 1.00 0.00 O ATOM 0 H TYR A 47 4.456 0.593 -1.471 1.00 50.00 H new ATOM 0 HA TYR A 47 1.658 -0.054 -2.424 1.00 50.00 H new ATOM 0 HB2 TYR A 47 3.502 -1.414 -0.363 1.00 0.00 H new ATOM 0 HB3 TYR A 47 1.862 -1.919 -0.721 1.00 0.00 H new ATOM 0 HD1 TYR A 47 5.099 -1.211 -2.507 1.00 0.00 H new ATOM 0 HD2 TYR A 47 1.535 -3.597 -2.315 1.00 0.00 H new ATOM 0 HE1 TYR A 47 5.945 -2.622 -4.363 1.00 0.00 H new ATOM 0 HE2 TYR A 47 2.378 -5.008 -4.171 1.00 0.00 H new ATOM 0 HH TYR A 47 4.617 -5.635 -5.170 1.00 0.00 H new ATOM 315 N LYS A 48 0.620 0.838 -0.310 1.00 50.00 N ATOM 316 CA LYS A 48 0.049 1.624 0.820 1.00 50.00 C ATOM 317 C LYS A 48 -0.249 0.683 1.988 1.00 50.00 C ATOM 318 O LYS A 48 -0.529 -0.484 1.796 1.00 50.00 O ATOM 319 CB LYS A 48 -1.244 2.230 0.274 1.00 0.00 C ATOM 320 CG LYS A 48 -1.689 3.383 1.178 1.00 0.00 C ATOM 321 CD LYS A 48 -3.031 3.929 0.686 1.00 0.00 C ATOM 322 CE LYS A 48 -3.468 5.092 1.579 1.00 0.00 C ATOM 323 NZ LYS A 48 -3.360 4.570 2.970 1.00 0.00 N ATOM 0 H LYS A 48 -0.065 0.363 -0.897 1.00 50.00 H new ATOM 0 HA LYS A 48 0.728 2.395 1.183 1.00 50.00 H new ATOM 0 HB2 LYS A 48 -1.088 2.590 -0.743 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -2.023 1.469 0.227 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -1.781 3.037 2.208 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -0.939 4.174 1.173 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -2.942 4.264 -0.348 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -3.784 3.141 0.702 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -2.829 5.963 1.433 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -4.488 5.403 1.352 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -4.019 5.086 3.587 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -3.597 3.558 2.980 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -2.388 4.701 3.315 1.00 0.00 H new ATOM 337 N GLN A 49 -0.192 1.169 3.195 1.00 50.00 N ATOM 338 CA GLN A 49 -0.474 0.281 4.357 1.00 50.00 C ATOM 339 C GLN A 49 -1.947 0.375 4.755 1.00 50.00 C ATOM 340 O GLN A 49 -2.348 1.251 5.497 1.00 50.00 O ATOM 341 CB GLN A 49 0.422 0.792 5.485 1.00 0.00 C ATOM 342 CG GLN A 49 0.388 -0.209 6.641 1.00 0.00 C ATOM 343 CD GLN A 49 1.144 0.366 7.839 1.00 0.00 C ATOM 344 OE1 GLN A 49 1.011 1.531 8.156 1.00 0.00 O ATOM 345 NE2 GLN A 49 1.940 -0.409 8.524 1.00 0.00 N ATOM 0 H GLN A 49 0.036 2.136 3.427 1.00 50.00 H new ATOM 0 HA GLN A 49 -0.276 -0.766 4.127 1.00 50.00 H new ATOM 0 HB2 GLN A 49 1.444 0.918 5.126 1.00 0.00 H new ATOM 0 HB3 GLN A 49 0.080 1.770 5.824 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -0.644 -0.425 6.919 1.00 0.00 H new ATOM 0 HG3 GLN A 49 0.839 -1.152 6.332 1.00 0.00 H new ATOM 0 HE21 GLN A 49 2.052 -1.387 8.258 1.00 0.00 H new ATOM 0 HE22 GLN A 49 2.450 -0.036 9.325 1.00 0.00 H new ATOM 354 N ILE A 50 -2.757 -0.525 4.269 1.00 50.00 N ATOM 355 CA ILE A 50 -4.205 -0.493 4.621 1.00 50.00 C ATOM 356 C ILE A 50 -4.388 -0.764 6.115 1.00 50.00 C ATOM 357 O ILE A 50 -5.305 -0.269 6.738 1.00 50.00 O ATOM 358 CB ILE A 50 -4.835 -1.615 3.793 1.00 0.00 C ATOM 359 CG1 ILE A 50 -4.777 -1.251 2.308 1.00 0.00 C ATOM 360 CG2 ILE A 50 -6.294 -1.803 4.215 1.00 0.00 C ATOM 361 CD1 ILE A 50 -5.123 -2.483 1.470 1.00 0.00 C ATOM 0 H ILE A 50 -2.479 -1.281 3.643 1.00 50.00 H new ATOM 0 HA ILE A 50 -4.662 0.475 4.414 1.00 50.00 H new ATOM 0 HB ILE A 50 -4.285 -2.541 3.961 1.00 0.00 H new ATOM 0 HG12 ILE A 50 -5.476 -0.443 2.093 1.00 0.00 H new ATOM 0 HG13 ILE A 50 -3.782 -0.889 2.049 1.00 0.00 H new ATOM 0 HG21 ILE A 50 -6.743 -2.602 3.625 1.00 0.00 H new ATOM 0 HG22 ILE A 50 -6.336 -2.064 5.272 1.00 0.00 H new ATOM 0 HG23 ILE A 50 -6.843 -0.876 4.048 1.00 0.00 H new ATOM 0 HD11 ILE A 50 -5.082 -2.226 0.411 1.00 0.00 H new ATOM 0 HD12 ILE A 50 -4.407 -3.278 1.678 1.00 0.00 H new ATOM 0 HD13 ILE A 50 -6.127 -2.824 1.722 1.00 0.00 H new ATOM 373 N GLY A 51 -3.519 -1.546 6.694 1.00 50.00 N ATOM 374 CA GLY A 51 -3.641 -1.848 8.145 1.00 50.00 C ATOM 375 C GLY A 51 -2.689 -2.987 8.512 1.00 50.00 C ATOM 376 O GLY A 51 -1.524 -2.772 8.778 1.00 50.00 O ATOM 0 H GLY A 51 -2.730 -1.988 6.223 1.00 50.00 H new ATOM 0 HA2 GLY A 51 -3.406 -0.960 8.733 1.00 50.00 H new ATOM 0 HA3 GLY A 51 -4.667 -2.127 8.384 1.00 50.00 H new ATOM 380 N THR A 52 -3.175 -4.198 8.532 1.00 50.00 N ATOM 381 CA THR A 52 -2.292 -5.345 8.887 1.00 50.00 C ATOM 382 C THR A 52 -2.763 -6.619 8.181 1.00 50.00 C ATOM 383 O THR A 52 -3.945 -6.854 8.025 1.00 50.00 O ATOM 384 CB THR A 52 -2.428 -5.494 10.403 1.00 0.00 C ATOM 385 OG1 THR A 52 -3.774 -5.819 10.727 1.00 0.00 O ATOM 386 CG2 THR A 52 -2.042 -4.180 11.083 1.00 0.00 C ATOM 0 H THR A 52 -4.142 -4.442 8.319 1.00 50.00 H new ATOM 0 HA THR A 52 -1.259 -5.178 8.582 1.00 50.00 H new ATOM 0 HB THR A 52 -1.768 -6.289 10.751 1.00 0.00 H new ATOM 0 HG1 THR A 52 -3.862 -5.917 11.698 1.00 0.00 H new ATOM 0 HG21 THR A 52 -2.139 -4.287 12.163 1.00 0.00 H new ATOM 0 HG22 THR A 52 -1.010 -3.931 10.834 1.00 0.00 H new ATOM 0 HG23 THR A 52 -2.701 -3.384 10.737 1.00 0.00 H new ATOM 394 N CYS A 53 -1.847 -7.447 7.759 1.00 50.00 N ATOM 395 CA CYS A 53 -2.243 -8.708 7.069 1.00 50.00 C ATOM 396 C CYS A 53 -3.021 -9.604 8.032 1.00 50.00 C ATOM 397 O CYS A 53 -4.001 -10.224 7.670 1.00 50.00 O ATOM 398 CB CYS A 53 -0.923 -9.369 6.671 1.00 0.00 C ATOM 399 SG CYS A 53 -1.204 -10.488 5.275 1.00 0.00 S ATOM 0 H CYS A 53 -0.842 -7.305 7.862 1.00 50.00 H new ATOM 0 HA CYS A 53 -2.885 -8.529 6.207 1.00 50.00 H new ATOM 0 HB2 CYS A 53 -0.191 -8.609 6.400 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -0.511 -9.921 7.516 1.00 0.00 H new ATOM 404 N GLY A 54 -2.585 -9.673 9.255 1.00 50.00 N ATOM 405 CA GLY A 54 -3.286 -10.524 10.258 1.00 50.00 C ATOM 406 C GLY A 54 -2.315 -10.866 11.389 1.00 50.00 C ATOM 407 O GLY A 54 -2.711 -11.140 12.503 1.00 50.00 O ATOM 0 H GLY A 54 -1.768 -9.174 9.608 1.00 50.00 H new ATOM 0 HA2 GLY A 54 -4.155 -9.999 10.654 1.00 50.00 H new ATOM 0 HA3 GLY A 54 -3.652 -11.437 9.787 1.00 50.00 H new ATOM 411 N LEU A 55 -1.043 -10.846 11.104 1.00 50.00 N ATOM 412 CA LEU A 55 -0.031 -11.162 12.150 1.00 50.00 C ATOM 413 C LEU A 55 0.958 -9.999 12.276 1.00 50.00 C ATOM 414 O LEU A 55 1.306 -9.375 11.294 1.00 50.00 O ATOM 415 CB LEU A 55 0.673 -12.423 11.642 1.00 0.00 C ATOM 416 CG LEU A 55 1.569 -13.000 12.742 1.00 0.00 C ATOM 417 CD1 LEU A 55 0.703 -13.706 13.789 1.00 0.00 C ATOM 418 CD2 LEU A 55 2.545 -14.007 12.128 1.00 0.00 C ATOM 0 H LEU A 55 -0.659 -10.623 10.186 1.00 50.00 H new ATOM 0 HA LEU A 55 -0.472 -11.315 13.135 1.00 50.00 H new ATOM 0 HB2 LEU A 55 -0.066 -13.164 11.337 1.00 0.00 H new ATOM 0 HB3 LEU A 55 1.270 -12.187 10.761 1.00 0.00 H new ATOM 0 HG LEU A 55 2.127 -12.193 13.216 1.00 0.00 H new ATOM 0 HD11 LEU A 55 1.341 -14.117 14.572 1.00 0.00 H new ATOM 0 HD12 LEU A 55 0.006 -12.991 14.227 1.00 0.00 H new ATOM 0 HD13 LEU A 55 0.145 -14.513 13.315 1.00 0.00 H new ATOM 0 HD21 LEU A 55 3.183 -14.418 12.910 1.00 0.00 H new ATOM 0 HD22 LEU A 55 1.985 -14.814 11.655 1.00 0.00 H new ATOM 0 HD23 LEU A 55 3.162 -13.507 11.382 1.00 0.00 H new ATOM 430 N PRO A 56 1.381 -9.745 13.485 1.00 50.00 N ATOM 431 CA PRO A 56 2.343 -8.644 13.740 1.00 50.00 C ATOM 432 C PRO A 56 3.702 -8.949 13.101 1.00 50.00 C ATOM 433 O PRO A 56 4.596 -8.126 13.104 1.00 50.00 O ATOM 434 CB PRO A 56 2.436 -8.595 15.264 1.00 0.00 C ATOM 435 CG PRO A 56 2.036 -9.964 15.712 1.00 0.00 C ATOM 436 CD PRO A 56 1.014 -10.451 14.719 1.00 0.00 C ATOM 0 HA PRO A 56 2.029 -7.692 13.312 1.00 50.00 H new ATOM 0 HB2 PRO A 56 3.446 -8.350 15.592 1.00 0.00 H new ATOM 0 HB3 PRO A 56 1.774 -7.834 15.677 1.00 0.00 H new ATOM 0 HG2 PRO A 56 2.898 -10.631 15.742 1.00 0.00 H new ATOM 0 HG3 PRO A 56 1.619 -9.937 16.719 1.00 0.00 H new ATOM 0 HD2 PRO A 56 1.059 -11.533 14.593 1.00 0.00 H new ATOM 0 HD3 PRO A 56 -0.001 -10.209 15.034 1.00 0.00 H new ATOM 444 N GLY A 57 3.863 -10.119 12.543 1.00 50.00 N ATOM 445 CA GLY A 57 5.161 -10.461 11.895 1.00 50.00 C ATOM 446 C GLY A 57 5.267 -9.719 10.560 1.00 50.00 C ATOM 447 O GLY A 57 6.338 -9.318 10.145 1.00 50.00 O ATOM 0 H GLY A 57 3.153 -10.851 12.508 1.00 50.00 H new ATOM 0 HA2 GLY A 57 5.990 -10.184 12.546 1.00 50.00 H new ATOM 0 HA3 GLY A 57 5.228 -11.537 11.733 1.00 50.00 H new ATOM 451 N THR A 58 4.165 -9.529 9.885 1.00 50.00 N ATOM 452 CA THR A 58 4.201 -8.806 8.579 1.00 50.00 C ATOM 453 C THR A 58 3.058 -7.794 8.504 1.00 50.00 C ATOM 454 O THR A 58 2.102 -7.865 9.251 1.00 50.00 O ATOM 455 CB THR A 58 4.021 -9.887 7.513 1.00 0.00 C ATOM 456 OG1 THR A 58 4.812 -11.019 7.847 1.00 0.00 O ATOM 457 CG2 THR A 58 4.460 -9.338 6.154 1.00 0.00 C ATOM 0 H THR A 58 3.241 -9.843 10.181 1.00 50.00 H new ATOM 0 HA THR A 58 5.131 -8.253 8.445 1.00 50.00 H new ATOM 0 HB THR A 58 2.972 -10.181 7.465 1.00 0.00 H new ATOM 0 HG1 THR A 58 4.695 -11.712 7.164 1.00 0.00 H new ATOM 0 HG21 THR A 58 4.332 -10.107 5.392 1.00 0.00 H new ATOM 0 HG22 THR A 58 3.852 -8.470 5.899 1.00 0.00 H new ATOM 0 HG23 THR A 58 5.509 -9.045 6.202 1.00 0.00 H new ATOM 465 N LYS A 59 3.146 -6.857 7.603 1.00 50.00 N ATOM 466 CA LYS A 59 2.063 -5.844 7.472 1.00 50.00 C ATOM 467 C LYS A 59 1.382 -5.982 6.110 1.00 50.00 C ATOM 468 O LYS A 59 1.980 -6.421 5.148 1.00 50.00 O ATOM 469 CB LYS A 59 2.768 -4.493 7.592 1.00 0.00 C ATOM 470 CG LYS A 59 3.280 -4.315 9.023 1.00 0.00 C ATOM 471 CD LYS A 59 2.127 -4.527 10.007 1.00 0.00 C ATOM 472 CE LYS A 59 2.575 -4.124 11.414 1.00 0.00 C ATOM 473 NZ LYS A 59 3.488 -5.217 11.849 1.00 0.00 N ATOM 0 H LYS A 59 3.922 -6.749 6.950 1.00 50.00 H new ATOM 0 HA LYS A 59 1.287 -5.962 8.228 1.00 50.00 H new ATOM 0 HB2 LYS A 59 3.598 -4.439 6.887 1.00 0.00 H new ATOM 0 HB3 LYS A 59 2.080 -3.687 7.337 1.00 0.00 H new ATOM 0 HG2 LYS A 59 4.081 -5.027 9.225 1.00 0.00 H new ATOM 0 HG3 LYS A 59 3.701 -3.317 9.149 1.00 0.00 H new ATOM 0 HD2 LYS A 59 1.264 -3.934 9.705 1.00 0.00 H new ATOM 0 HD3 LYS A 59 1.815 -5.571 9.998 1.00 0.00 H new ATOM 0 HE2 LYS A 59 3.086 -3.161 11.406 1.00 0.00 H new ATOM 0 HE3 LYS A 59 1.724 -4.028 12.088 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 3.137 -5.630 12.737 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 3.523 -5.953 11.115 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 4.443 -4.833 11.999 1.00 0.00 H new ATOM 487 N CYS A 60 0.134 -5.619 6.022 1.00 50.00 N ATOM 488 CA CYS A 60 -0.584 -5.741 4.723 1.00 50.00 C ATOM 489 C CYS A 60 -0.261 -4.553 3.814 1.00 50.00 C ATOM 490 O CYS A 60 -0.290 -3.412 4.231 1.00 50.00 O ATOM 491 CB CYS A 60 -2.069 -5.742 5.090 1.00 0.00 C ATOM 492 SG CYS A 60 -3.063 -5.657 3.580 1.00 0.00 S ATOM 0 H CYS A 60 -0.420 -5.244 6.792 1.00 50.00 H new ATOM 0 HA CYS A 60 -0.293 -6.640 4.180 1.00 50.00 H new ATOM 0 HB2 CYS A 60 -2.316 -6.644 5.650 1.00 0.00 H new ATOM 0 HB3 CYS A 60 -2.296 -4.894 5.736 1.00 0.00 H new ATOM 497 N CYS A 61 0.043 -4.815 2.572 1.00 50.00 N ATOM 498 CA CYS A 61 0.363 -3.707 1.628 1.00 50.00 C ATOM 499 C CYS A 61 -0.435 -3.877 0.333 1.00 50.00 C ATOM 500 O CYS A 61 -0.622 -4.975 -0.153 1.00 50.00 O ATOM 501 CB CYS A 61 1.862 -3.836 1.362 1.00 0.00 C ATOM 502 SG CYS A 61 2.771 -3.607 2.910 1.00 0.00 S ATOM 0 H CYS A 61 0.084 -5.751 2.170 1.00 50.00 H new ATOM 0 HA CYS A 61 0.107 -2.727 2.032 1.00 50.00 H new ATOM 0 HB2 CYS A 61 2.084 -4.816 0.939 1.00 0.00 H new ATOM 0 HB3 CYS A 61 2.177 -3.093 0.629 1.00 0.00 H new ATOM 507 N LYS A 62 -0.912 -2.800 -0.228 1.00 50.00 N ATOM 508 CA LYS A 62 -1.703 -2.905 -1.489 1.00 50.00 C ATOM 509 C LYS A 62 -1.199 -1.889 -2.519 1.00 50.00 C ATOM 510 O LYS A 62 -0.805 -0.791 -2.180 1.00 50.00 O ATOM 511 CB LYS A 62 -3.140 -2.587 -1.078 1.00 0.00 C ATOM 512 CG LYS A 62 -4.040 -2.600 -2.314 1.00 0.00 C ATOM 513 CD LYS A 62 -5.463 -2.209 -1.911 1.00 0.00 C ATOM 514 CE LYS A 62 -6.352 -2.162 -3.155 1.00 0.00 C ATOM 515 NZ LYS A 62 -7.743 -2.100 -2.623 1.00 0.00 N ATOM 0 H LYS A 62 -0.789 -1.853 0.131 1.00 50.00 H new ATOM 0 HA LYS A 62 -1.618 -3.889 -1.950 1.00 50.00 H new ATOM 0 HB2 LYS A 62 -3.492 -3.319 -0.351 1.00 0.00 H new ATOM 0 HB3 LYS A 62 -3.183 -1.611 -0.594 1.00 0.00 H new ATOM 0 HG2 LYS A 62 -3.658 -1.905 -3.062 1.00 0.00 H new ATOM 0 HG3 LYS A 62 -4.038 -3.591 -2.768 1.00 0.00 H new ATOM 0 HD2 LYS A 62 -5.860 -2.928 -1.195 1.00 0.00 H new ATOM 0 HD3 LYS A 62 -5.458 -1.237 -1.418 1.00 0.00 H new ATOM 0 HE2 LYS A 62 -6.125 -1.292 -3.772 1.00 0.00 H new ATOM 0 HE3 LYS A 62 -6.206 -3.043 -3.780 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 -8.416 -2.065 -3.415 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 -7.932 -2.944 -2.045 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 -7.853 -1.248 -2.037 1.00 0.00 H new ATOM 529 N LYS A 63 -1.211 -2.250 -3.773 1.00 50.00 N ATOM 530 CA LYS A 63 -0.734 -1.306 -4.824 1.00 50.00 C ATOM 531 C LYS A 63 -1.798 -0.242 -5.105 1.00 50.00 C ATOM 532 O LYS A 63 -2.979 -0.487 -4.948 1.00 50.00 O ATOM 533 CB LYS A 63 -0.504 -2.175 -6.061 1.00 0.00 C ATOM 534 CG LYS A 63 0.601 -3.193 -5.770 1.00 0.00 C ATOM 535 CD LYS A 63 0.892 -4.009 -7.033 1.00 0.00 C ATOM 536 CE LYS A 63 1.857 -5.146 -6.691 1.00 0.00 C ATOM 537 NZ LYS A 63 2.062 -5.877 -7.974 1.00 0.00 N ATOM 0 H LYS A 63 -1.530 -3.156 -4.115 1.00 50.00 H new ATOM 0 HA LYS A 63 0.170 -0.777 -4.523 1.00 50.00 H new ATOM 0 HB2 LYS A 63 -1.425 -2.690 -6.333 1.00 0.00 H new ATOM 0 HB3 LYS A 63 -0.224 -1.551 -6.910 1.00 0.00 H new ATOM 0 HG2 LYS A 63 1.504 -2.680 -5.440 1.00 0.00 H new ATOM 0 HG3 LYS A 63 0.296 -3.855 -4.959 1.00 0.00 H new ATOM 0 HD2 LYS A 63 -0.035 -4.414 -7.440 1.00 0.00 H new ATOM 0 HD3 LYS A 63 1.325 -3.369 -7.802 1.00 0.00 H new ATOM 0 HE2 LYS A 63 2.799 -4.760 -6.302 1.00 0.00 H new ATOM 0 HE3 LYS A 63 1.440 -5.801 -5.926 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 2.714 -6.673 -7.820 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 1.149 -6.239 -8.317 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 2.466 -5.230 -8.681 1.00 0.00 H new ATOM 551 N PRO A 64 -1.341 0.910 -5.512 1.00 50.00 N ATOM 552 CA PRO A 64 -2.261 2.032 -5.822 1.00 50.00 C ATOM 553 C PRO A 64 -3.009 1.764 -7.131 1.00 50.00 C ATOM 554 O PRO A 64 -3.648 0.730 -7.226 1.00 99.99 O ATOM 555 CB PRO A 64 -1.328 3.231 -5.962 1.00 0.00 C ATOM 556 CG PRO A 64 -0.002 2.648 -6.337 1.00 0.00 C ATOM 557 CD PRO A 64 0.066 1.274 -5.719 1.00 0.00 C ATOM 558 OXT PRO A 64 -2.931 2.601 -8.017 1.00 50.00 O ATOM 0 HA PRO A 64 -3.027 2.182 -5.061 1.00 50.00 H new ATOM 0 HB2 PRO A 64 -1.685 3.922 -6.725 1.00 0.00 H new ATOM 0 HB3 PRO A 64 -1.263 3.792 -5.030 1.00 0.00 H new ATOM 0 HG2 PRO A 64 0.101 2.589 -7.421 1.00 0.00 H new ATOM 0 HG3 PRO A 64 0.812 3.275 -5.973 1.00 0.00 H new ATOM 0 HD2 PRO A 64 0.570 0.565 -6.376 1.00 0.00 H new ATOM 0 HD3 PRO A 64 0.618 1.285 -4.779 1.00 0.00 H new TER 566 PRO A 64