USER MOD reduce.3.24.130724 H: found=0, std=0, add=289, rem=0, adj=6 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= 0.0567 USER MOD Single : A 39 HIS : no HE2:sc= -3.62! C(o=-3.6!,f=-7.7!) USER MOD Single : A 47 TYR OH : rot 130:sc= 0 USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= 0.00521 K(o=0.0052,f=-1.6!) USER MOD Single : A 52 THR OG1 : rot 32:sc= 0.0148 USER MOD Single : A 58 THR OG1 : rot 180:sc= 0 USER MOD Single : A 59 LYS NZ :NH3+ 180:sc=-0.00801 (180deg=-0.00801) 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 -6.534 -6.323 12.551 1.00 50.00 N ATOM 2 CA PRO A 28 -6.061 -7.603 11.959 1.00 50.00 C ATOM 3 C PRO A 28 -6.916 -7.978 10.745 1.00 50.00 C ATOM 4 O PRO A 28 -7.919 -8.654 10.864 1.00 50.00 O ATOM 5 CB PRO A 28 -6.244 -8.617 13.084 1.00 0.00 C ATOM 6 CG PRO A 28 -7.317 -8.040 13.945 1.00 0.00 C ATOM 7 CD PRO A 28 -7.205 -6.542 13.836 1.00 0.00 C ATOM 0 HA PRO A 28 -5.031 -7.552 11.605 1.00 50.00 H new ATOM 0 HB2 PRO A 28 -6.532 -9.593 12.694 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -5.320 -8.758 13.644 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -8.300 -8.379 13.617 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -7.198 -8.362 14.979 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -8.186 -6.067 13.859 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -6.629 -6.125 14.662 1.00 0.00 H new ATOM 17 N VAL A 29 -6.526 -7.544 9.578 1.00 50.00 N ATOM 18 CA VAL A 29 -7.314 -7.876 8.356 1.00 50.00 C ATOM 19 C VAL A 29 -6.482 -8.762 7.424 1.00 50.00 C ATOM 20 O VAL A 29 -5.350 -8.457 7.110 1.00 50.00 O ATOM 21 CB VAL A 29 -7.618 -6.527 7.700 1.00 0.00 C ATOM 22 CG1 VAL A 29 -8.440 -5.668 8.663 1.00 0.00 C ATOM 23 CG2 VAL A 29 -6.309 -5.805 7.370 1.00 0.00 C ATOM 0 H VAL A 29 -5.696 -6.974 9.417 1.00 50.00 H new ATOM 0 HA VAL A 29 -8.227 -8.426 8.584 1.00 50.00 H new ATOM 0 HB VAL A 29 -8.181 -6.692 6.781 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -8.658 -4.707 8.198 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -9.375 -6.177 8.898 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -7.874 -5.507 9.581 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -6.531 -4.845 6.903 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -5.743 -5.641 8.287 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -5.720 -6.414 6.685 1.00 0.00 H new ATOM 33 N THR A 30 -7.030 -9.863 6.987 1.00 50.00 N ATOM 34 CA THR A 30 -6.262 -10.769 6.082 1.00 50.00 C ATOM 35 C THR A 30 -6.061 -10.116 4.711 1.00 50.00 C ATOM 36 O THR A 30 -5.195 -10.503 3.953 1.00 50.00 O ATOM 37 CB THR A 30 -7.121 -12.028 5.955 1.00 0.00 C ATOM 38 OG1 THR A 30 -7.275 -12.626 7.235 1.00 0.00 O ATOM 39 CG2 THR A 30 -6.440 -13.016 5.006 1.00 0.00 C ATOM 0 H THR A 30 -7.974 -10.175 7.216 1.00 50.00 H new ATOM 0 HA THR A 30 -5.269 -10.990 6.473 1.00 50.00 H new ATOM 0 HB THR A 30 -8.101 -11.762 5.559 1.00 0.00 H new ATOM 0 HG1 THR A 30 -7.827 -13.432 7.155 1.00 0.00 H new ATOM 0 HG21 THR A 30 -7.052 -13.914 4.915 1.00 0.00 H new ATOM 0 HG22 THR A 30 -6.322 -12.556 4.025 1.00 0.00 H new ATOM 0 HG23 THR A 30 -5.460 -13.283 5.401 1.00 0.00 H new ATOM 47 N CYS A 31 -6.854 -9.131 4.386 1.00 50.00 N ATOM 48 CA CYS A 31 -6.706 -8.460 3.062 1.00 50.00 C ATOM 49 C CYS A 31 -6.816 -9.486 1.931 1.00 50.00 C ATOM 50 O CYS A 31 -6.342 -9.266 0.833 1.00 50.00 O ATOM 51 CB CYS A 31 -5.309 -7.836 3.083 1.00 0.00 C ATOM 52 SG CYS A 31 -5.269 -6.473 4.275 1.00 0.00 S ATOM 0 H CYS A 31 -7.597 -8.762 4.979 1.00 50.00 H new ATOM 0 HA CYS A 31 -7.483 -7.714 2.892 1.00 50.00 H new ATOM 0 HB2 CYS A 31 -4.568 -8.589 3.351 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -5.048 -7.471 2.090 1.00 0.00 H new ATOM 57 N LEU A 32 -7.437 -10.605 2.186 1.00 50.00 N ATOM 58 CA LEU A 32 -7.574 -11.639 1.120 1.00 50.00 C ATOM 59 C LEU A 32 -8.641 -11.219 0.108 1.00 50.00 C ATOM 60 O LEU A 32 -8.502 -11.427 -1.081 1.00 50.00 O ATOM 61 CB LEU A 32 -8.000 -12.912 1.853 1.00 0.00 C ATOM 62 CG LEU A 32 -8.034 -14.086 0.868 1.00 0.00 C ATOM 63 CD1 LEU A 32 -9.261 -13.958 -0.038 1.00 0.00 C ATOM 64 CD2 LEU A 32 -6.764 -14.077 0.012 1.00 0.00 C ATOM 0 H LEU A 32 -7.855 -10.848 3.084 1.00 50.00 H new ATOM 0 HA LEU A 32 -6.648 -11.781 0.563 1.00 50.00 H new ATOM 0 HB2 LEU A 32 -7.305 -13.126 2.665 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -8.983 -12.773 2.303 1.00 0.00 H new ATOM 0 HG LEU A 32 -8.088 -15.022 1.424 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -9.285 -14.793 -0.738 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -10.165 -13.969 0.570 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -9.208 -13.021 -0.592 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -6.791 -14.913 -0.687 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -6.706 -13.141 -0.543 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -5.890 -14.171 0.657 1.00 0.00 H new ATOM 76 N LYS A 33 -9.706 -10.630 0.572 1.00 50.00 N ATOM 77 CA LYS A 33 -10.785 -10.196 -0.360 1.00 50.00 C ATOM 78 C LYS A 33 -10.296 -9.038 -1.232 1.00 50.00 C ATOM 79 O LYS A 33 -10.557 -8.985 -2.417 1.00 50.00 O ATOM 80 CB LYS A 33 -11.931 -9.739 0.543 1.00 0.00 C ATOM 81 CG LYS A 33 -12.568 -10.958 1.213 1.00 0.00 C ATOM 82 CD LYS A 33 -13.642 -10.495 2.200 1.00 0.00 C ATOM 83 CE LYS A 33 -14.359 -11.715 2.781 1.00 0.00 C ATOM 84 NZ LYS A 33 -15.221 -11.169 3.868 1.00 0.00 N ATOM 0 H LYS A 33 -9.877 -10.430 1.557 1.00 50.00 H new ATOM 0 HA LYS A 33 -11.092 -10.995 -1.035 1.00 50.00 H new ATOM 0 HB2 LYS A 33 -11.559 -9.048 1.299 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -12.677 -9.201 -0.042 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -13.009 -11.611 0.460 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -11.807 -11.539 1.734 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -13.188 -9.911 3.001 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -14.357 -9.844 1.697 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -14.954 -12.223 2.022 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -13.648 -12.444 3.169 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -15.747 -11.946 4.317 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -14.626 -10.697 4.579 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -15.892 -10.483 3.467 1.00 0.00 H new ATOM 98 N SER A 34 -9.588 -8.111 -0.653 1.00 50.00 N ATOM 99 CA SER A 34 -9.079 -6.955 -1.446 1.00 50.00 C ATOM 100 C SER A 34 -7.985 -7.415 -2.415 1.00 50.00 C ATOM 101 O SER A 34 -7.691 -6.756 -3.392 1.00 50.00 O ATOM 102 CB SER A 34 -8.509 -5.985 -0.411 1.00 0.00 C ATOM 103 OG SER A 34 -7.414 -6.594 0.257 1.00 0.00 O ATOM 0 H SER A 34 -9.339 -8.102 0.336 1.00 50.00 H new ATOM 0 HA SER A 34 -9.860 -6.493 -2.050 1.00 50.00 H new ATOM 0 HB2 SER A 34 -8.185 -5.065 -0.899 1.00 0.00 H new ATOM 0 HB3 SER A 34 -9.280 -5.710 0.309 1.00 0.00 H new ATOM 0 HG SER A 34 -7.048 -5.972 0.919 1.00 0.00 H new ATOM 109 N GLY A 35 -7.381 -8.543 -2.153 1.00 50.00 N ATOM 110 CA GLY A 35 -6.311 -9.045 -3.062 1.00 50.00 C ATOM 111 C GLY A 35 -5.002 -8.306 -2.774 1.00 50.00 C ATOM 112 O GLY A 35 -4.022 -8.465 -3.475 1.00 50.00 O ATOM 0 H GLY A 35 -7.582 -9.138 -1.349 1.00 50.00 H new ATOM 0 HA2 GLY A 35 -6.174 -10.117 -2.921 1.00 50.00 H new ATOM 0 HA3 GLY A 35 -6.603 -8.895 -4.101 1.00 50.00 H new ATOM 116 N ALA A 36 -4.974 -7.499 -1.748 1.00 50.00 N ATOM 117 CA ALA A 36 -3.725 -6.754 -1.420 1.00 50.00 C ATOM 118 C ALA A 36 -2.649 -7.722 -0.922 1.00 50.00 C ATOM 119 O ALA A 36 -2.941 -8.720 -0.294 1.00 50.00 O ATOM 120 CB ALA A 36 -4.123 -5.779 -0.312 1.00 0.00 C ATOM 0 H ALA A 36 -5.761 -7.324 -1.123 1.00 50.00 H new ATOM 0 HA ALA A 36 -3.312 -6.238 -2.287 1.00 50.00 H new ATOM 0 HB1 ALA A 36 -3.254 -5.192 -0.015 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -4.904 -5.112 -0.677 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -4.495 -6.337 0.547 1.00 0.00 H new ATOM 126 N ILE A 37 -1.404 -7.435 -1.194 1.00 50.00 N ATOM 127 CA ILE A 37 -0.313 -8.342 -0.733 1.00 50.00 C ATOM 128 C ILE A 37 0.227 -7.869 0.619 1.00 50.00 C ATOM 129 O ILE A 37 0.186 -6.699 0.941 1.00 50.00 O ATOM 130 CB ILE A 37 0.768 -8.248 -1.809 1.00 0.00 C ATOM 131 CG1 ILE A 37 1.344 -6.831 -1.838 1.00 0.00 C ATOM 132 CG2 ILE A 37 0.158 -8.580 -3.173 1.00 0.00 C ATOM 133 CD1 ILE A 37 2.864 -6.903 -1.994 1.00 0.00 C ATOM 0 H ILE A 37 -1.096 -6.614 -1.714 1.00 50.00 H new ATOM 0 HA ILE A 37 -0.658 -9.367 -0.597 1.00 50.00 H new ATOM 0 HB ILE A 37 1.565 -8.956 -1.584 1.00 0.00 H new ATOM 0 HG12 ILE A 37 0.909 -6.267 -2.663 1.00 0.00 H new ATOM 0 HG13 ILE A 37 1.086 -6.303 -0.920 1.00 0.00 H new ATOM 0 HG21 ILE A 37 0.928 -8.513 -3.942 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -0.249 -9.591 -3.153 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -0.640 -7.872 -3.397 1.00 0.00 H new ATOM 0 HD11 ILE A 37 3.276 -5.894 -2.015 1.00 0.00 H new ATOM 0 HD12 ILE A 37 3.290 -7.452 -1.154 1.00 0.00 H new ATOM 0 HD13 ILE A 37 3.110 -7.415 -2.924 1.00 0.00 H new ATOM 145 N CYS A 38 0.733 -8.772 1.413 1.00 50.00 N ATOM 146 CA CYS A 38 1.273 -8.377 2.745 1.00 50.00 C ATOM 147 C CYS A 38 2.767 -8.057 2.641 1.00 50.00 C ATOM 148 O CYS A 38 3.501 -8.702 1.919 1.00 50.00 O ATOM 149 CB CYS A 38 1.045 -9.595 3.637 1.00 0.00 C ATOM 150 SG CYS A 38 -0.733 -9.880 3.821 1.00 0.00 S ATOM 0 H CYS A 38 0.796 -9.767 1.197 1.00 50.00 H new ATOM 0 HA CYS A 38 0.788 -7.484 3.140 1.00 50.00 H new ATOM 0 HB2 CYS A 38 1.522 -10.473 3.202 1.00 0.00 H new ATOM 0 HB3 CYS A 38 1.502 -9.435 4.614 1.00 0.00 H new ATOM 155 N HIS A 39 3.223 -7.069 3.363 1.00 50.00 N ATOM 156 CA HIS A 39 4.672 -6.712 3.309 1.00 50.00 C ATOM 157 C HIS A 39 5.296 -6.848 4.699 1.00 50.00 C ATOM 158 O HIS A 39 4.676 -6.534 5.694 1.00 50.00 O ATOM 159 CB HIS A 39 4.712 -5.257 2.843 1.00 0.00 C ATOM 160 CG HIS A 39 6.126 -4.885 2.490 1.00 0.00 C ATOM 161 ND1 HIS A 39 7.011 -4.369 3.425 1.00 0.00 N ATOM 162 CD2 HIS A 39 6.826 -4.951 1.310 1.00 0.00 C ATOM 163 CE1 HIS A 39 8.181 -4.148 2.797 1.00 0.00 C ATOM 164 NE2 HIS A 39 8.122 -4.486 1.506 1.00 0.00 N ATOM 0 H HIS A 39 2.657 -6.494 3.987 1.00 50.00 H new ATOM 0 HA HIS A 39 5.233 -7.365 2.640 1.00 50.00 H new ATOM 0 HB2 HIS A 39 4.062 -5.122 1.978 1.00 0.00 H new ATOM 0 HB3 HIS A 39 4.337 -4.601 3.629 1.00 0.00 H new ATOM 0 HD1 HIS A 39 6.812 -4.190 4.409 1.00 0.00 H new ATOM 0 HD2 HIS A 39 6.430 -5.310 0.372 1.00 0.00 H new ATOM 0 HE1 HIS A 39 9.060 -3.746 3.278 1.00 0.00 H new ATOM 172 N PRO A 40 6.512 -7.320 4.718 1.00 50.00 N ATOM 173 CA PRO A 40 7.237 -7.514 5.997 1.00 50.00 C ATOM 174 C PRO A 40 7.635 -6.167 6.608 1.00 50.00 C ATOM 175 O PRO A 40 7.770 -5.175 5.920 1.00 50.00 O ATOM 176 CB PRO A 40 8.474 -8.310 5.589 1.00 0.00 C ATOM 177 CG PRO A 40 8.680 -7.986 4.143 1.00 0.00 C ATOM 178 CD PRO A 40 7.320 -7.714 3.557 1.00 0.00 C ATOM 0 HA PRO A 40 6.636 -8.019 6.753 1.00 50.00 H new ATOM 0 HB2 PRO A 40 9.341 -8.026 6.185 1.00 0.00 H new ATOM 0 HB3 PRO A 40 8.322 -9.379 5.737 1.00 0.00 H new ATOM 0 HG2 PRO A 40 9.329 -7.118 4.031 1.00 0.00 H new ATOM 0 HG3 PRO A 40 9.164 -8.815 3.627 1.00 0.00 H new ATOM 0 HD2 PRO A 40 7.358 -6.923 2.808 1.00 0.00 H new ATOM 0 HD3 PRO A 40 6.912 -8.598 3.066 1.00 0.00 H new ATOM 186 N VAL A 41 7.827 -6.132 7.898 1.00 50.00 N ATOM 187 CA VAL A 41 8.224 -4.859 8.566 1.00 50.00 C ATOM 188 C VAL A 41 7.168 -3.771 8.330 1.00 50.00 C ATOM 189 O VAL A 41 6.203 -3.669 9.062 1.00 50.00 O ATOM 190 CB VAL A 41 9.561 -4.483 7.925 1.00 0.00 C ATOM 191 CG1 VAL A 41 10.109 -3.218 8.589 1.00 0.00 C ATOM 192 CG2 VAL A 41 10.554 -5.630 8.120 1.00 0.00 C ATOM 0 H VAL A 41 7.726 -6.933 8.521 1.00 50.00 H new ATOM 0 HA VAL A 41 8.309 -4.966 9.647 1.00 50.00 H new ATOM 0 HB VAL A 41 9.416 -4.300 6.860 1.00 0.00 H new ATOM 0 HG11 VAL A 41 11.062 -2.951 8.132 1.00 0.00 H new ATOM 0 HG12 VAL A 41 9.400 -2.401 8.455 1.00 0.00 H new ATOM 0 HG13 VAL A 41 10.256 -3.400 9.654 1.00 0.00 H new ATOM 0 HG21 VAL A 41 11.509 -5.366 7.665 1.00 0.00 H new ATOM 0 HG22 VAL A 41 10.698 -5.810 9.185 1.00 0.00 H new ATOM 0 HG23 VAL A 41 10.164 -6.533 7.649 1.00 0.00 H new ATOM 202 N PHE A 42 7.335 -2.954 7.324 1.00 50.00 N ATOM 203 CA PHE A 42 6.332 -1.881 7.068 1.00 50.00 C ATOM 204 C PHE A 42 6.063 -1.741 5.566 1.00 50.00 C ATOM 205 O PHE A 42 6.840 -2.182 4.742 1.00 50.00 O ATOM 206 CB PHE A 42 6.973 -0.603 7.619 1.00 0.00 C ATOM 207 CG PHE A 42 8.075 -0.149 6.691 1.00 0.00 C ATOM 208 CD1 PHE A 42 7.764 0.594 5.547 1.00 0.00 C ATOM 209 CD2 PHE A 42 9.406 -0.474 6.974 1.00 0.00 C ATOM 210 CE1 PHE A 42 8.785 1.013 4.685 1.00 0.00 C ATOM 211 CE2 PHE A 42 10.428 -0.056 6.112 1.00 0.00 C ATOM 212 CZ PHE A 42 10.117 0.687 4.968 1.00 0.00 C ATOM 0 H PHE A 42 8.119 -2.983 6.672 1.00 50.00 H new ATOM 0 HA PHE A 42 5.373 -2.097 7.538 1.00 50.00 H new ATOM 0 HB2 PHE A 42 6.221 0.180 7.718 1.00 0.00 H new ATOM 0 HB3 PHE A 42 7.375 -0.786 8.615 1.00 0.00 H new ATOM 0 HD1 PHE A 42 6.736 0.844 5.329 1.00 0.00 H new ATOM 0 HD2 PHE A 42 9.646 -1.047 7.857 1.00 0.00 H new ATOM 0 HE1 PHE A 42 8.545 1.587 3.802 1.00 0.00 H new ATOM 0 HE2 PHE A 42 11.455 -0.307 6.330 1.00 0.00 H new ATOM 0 HZ PHE A 42 10.905 1.009 4.303 1.00 0.00 H new ATOM 222 N CYS A 43 4.968 -1.127 5.208 1.00 50.00 N ATOM 223 CA CYS A 43 4.644 -0.951 3.762 1.00 50.00 C ATOM 224 C CYS A 43 5.428 0.235 3.191 1.00 50.00 C ATOM 225 O CYS A 43 5.387 1.322 3.732 1.00 50.00 O ATOM 226 CB CYS A 43 3.144 -0.664 3.728 1.00 0.00 C ATOM 227 SG CYS A 43 2.425 -1.388 2.234 1.00 0.00 S ATOM 0 H CYS A 43 4.282 -0.739 5.855 1.00 50.00 H new ATOM 0 HA CYS A 43 4.906 -1.826 3.167 1.00 50.00 H new ATOM 0 HB2 CYS A 43 2.663 -1.079 4.614 1.00 0.00 H new ATOM 0 HB3 CYS A 43 2.968 0.412 3.745 1.00 0.00 H new ATOM 232 N PRO A 44 6.119 -0.012 2.111 1.00 50.00 N ATOM 233 CA PRO A 44 6.920 1.053 1.459 1.00 50.00 C ATOM 234 C PRO A 44 6.005 2.057 0.761 1.00 50.00 C ATOM 235 O PRO A 44 4.823 2.130 1.029 1.00 50.00 O ATOM 236 CB PRO A 44 7.766 0.294 0.440 1.00 0.00 C ATOM 237 CG PRO A 44 6.990 -0.948 0.148 1.00 0.00 C ATOM 238 CD PRO A 44 6.219 -1.291 1.398 1.00 0.00 C ATOM 0 HA PRO A 44 7.522 1.627 2.164 1.00 50.00 H new ATOM 0 HB2 PRO A 44 7.922 0.884 -0.463 1.00 0.00 H new ATOM 0 HB3 PRO A 44 8.752 0.059 0.841 1.00 0.00 H new ATOM 0 HG2 PRO A 44 6.313 -0.791 -0.692 1.00 0.00 H new ATOM 0 HG3 PRO A 44 7.658 -1.764 -0.129 1.00 0.00 H new ATOM 0 HD2 PRO A 44 5.235 -1.695 1.162 1.00 0.00 H new ATOM 0 HD3 PRO A 44 6.738 -2.042 1.994 1.00 0.00 H new ATOM 246 N ARG A 45 6.548 2.831 -0.133 1.00 50.00 N ATOM 247 CA ARG A 45 5.716 3.836 -0.858 1.00 50.00 C ATOM 248 C ARG A 45 4.967 3.155 -2.003 1.00 50.00 C ATOM 249 O ARG A 45 3.834 3.476 -2.300 1.00 50.00 O ATOM 250 CB ARG A 45 6.708 4.868 -1.408 1.00 0.00 C ATOM 251 CG ARG A 45 7.806 5.133 -0.375 1.00 0.00 C ATOM 252 CD ARG A 45 8.352 6.550 -0.560 1.00 0.00 C ATOM 253 NE ARG A 45 9.093 6.838 0.699 1.00 0.00 N ATOM 254 CZ ARG A 45 10.360 7.149 0.654 1.00 0.00 C ATOM 255 NH1 ARG A 45 11.254 6.302 1.084 1.00 0.00 N ATOM 256 NH2 ARG A 45 10.731 8.307 0.180 1.00 0.00 N ATOM 0 H ARG A 45 7.533 2.814 -0.396 1.00 50.00 H new ATOM 0 HA ARG A 45 4.972 4.300 -0.210 1.00 50.00 H new ATOM 0 HB2 ARG A 45 7.149 4.504 -2.336 1.00 0.00 H new ATOM 0 HB3 ARG A 45 6.188 5.796 -1.645 1.00 0.00 H new ATOM 0 HG2 ARG A 45 7.408 5.014 0.633 1.00 0.00 H new ATOM 0 HG3 ARG A 45 8.609 4.405 -0.488 1.00 0.00 H new ATOM 0 HD2 ARG A 45 9.008 6.611 -1.428 1.00 0.00 H new ATOM 0 HD3 ARG A 45 7.546 7.267 -0.718 1.00 0.00 H new ATOM 0 HE ARG A 45 8.611 6.792 1.597 1.00 0.00 H new ATOM 0 HH11 ARG A 45 10.963 5.398 1.455 1.00 0.00 H new ATOM 0 HH12 ARG A 45 12.244 6.544 1.049 1.00 0.00 H new ATOM 0 HH21 ARG A 45 10.031 8.969 -0.155 1.00 0.00 H new ATOM 0 HH22 ARG A 45 11.721 8.550 0.145 1.00 0.00 H new ATOM 270 N ARG A 46 5.596 2.209 -2.639 1.00 50.00 N ATOM 271 CA ARG A 46 4.930 1.492 -3.763 1.00 50.00 C ATOM 272 C ARG A 46 3.641 0.832 -3.270 1.00 50.00 C ATOM 273 O ARG A 46 2.706 0.630 -4.019 1.00 50.00 O ATOM 274 CB ARG A 46 5.937 0.429 -4.202 1.00 0.00 C ATOM 275 CG ARG A 46 7.138 1.107 -4.864 1.00 0.00 C ATOM 276 CD ARG A 46 8.072 0.039 -5.439 1.00 0.00 C ATOM 277 NE ARG A 46 7.293 -0.600 -6.536 1.00 0.00 N ATOM 278 CZ ARG A 46 7.895 -1.367 -7.402 1.00 0.00 C ATOM 279 NH1 ARG A 46 7.752 -2.662 -7.336 1.00 0.00 N ATOM 280 NH2 ARG A 46 8.640 -0.839 -8.333 1.00 0.00 N ATOM 0 H ARG A 46 6.545 1.899 -2.430 1.00 50.00 H new ATOM 0 HA ARG A 46 4.658 2.160 -4.580 1.00 50.00 H new ATOM 0 HB2 ARG A 46 6.264 -0.155 -3.342 1.00 0.00 H new ATOM 0 HB3 ARG A 46 5.468 -0.266 -4.899 1.00 0.00 H new ATOM 0 HG2 ARG A 46 6.801 1.776 -5.656 1.00 0.00 H new ATOM 0 HG3 ARG A 46 7.671 1.718 -4.136 1.00 0.00 H new ATOM 0 HD2 ARG A 46 8.994 0.482 -5.815 1.00 0.00 H new ATOM 0 HD3 ARG A 46 8.355 -0.689 -4.679 1.00 0.00 H new ATOM 0 HE ARG A 46 6.289 -0.438 -6.610 1.00 0.00 H new ATOM 0 HH11 ARG A 46 7.169 -3.074 -6.607 1.00 0.00 H new ATOM 0 HH12 ARG A 46 8.223 -3.262 -8.013 1.00 0.00 H new ATOM 0 HH21 ARG A 46 8.752 0.174 -8.384 1.00 0.00 H new ATOM 0 HH22 ARG A 46 9.111 -1.439 -9.010 1.00 0.00 H new ATOM 294 N TYR A 47 3.587 0.494 -2.010 1.00 50.00 N ATOM 295 CA TYR A 47 2.361 -0.154 -1.463 1.00 50.00 C ATOM 296 C TYR A 47 1.777 0.689 -0.326 1.00 50.00 C ATOM 297 O TYR A 47 2.495 1.209 0.505 1.00 50.00 O ATOM 298 CB TYR A 47 2.833 -1.507 -0.927 1.00 0.00 C ATOM 299 CG TYR A 47 3.313 -2.373 -2.069 1.00 0.00 C ATOM 300 CD1 TYR A 47 4.534 -2.095 -2.695 1.00 0.00 C ATOM 301 CD2 TYR A 47 2.537 -3.456 -2.497 1.00 0.00 C ATOM 302 CE1 TYR A 47 4.977 -2.902 -3.751 1.00 0.00 C ATOM 303 CE2 TYR A 47 2.981 -4.261 -3.551 1.00 0.00 C ATOM 304 CZ TYR A 47 4.201 -3.985 -4.179 1.00 0.00 C ATOM 305 OH TYR A 47 4.638 -4.780 -5.218 1.00 0.00 O ATOM 0 H TYR A 47 4.339 0.639 -1.336 1.00 50.00 H new ATOM 0 HA TYR A 47 1.582 -0.259 -2.218 1.00 50.00 H new ATOM 0 HB2 TYR A 47 3.637 -1.362 -0.206 1.00 0.00 H new ATOM 0 HB3 TYR A 47 2.018 -2.004 -0.400 1.00 0.00 H new ATOM 0 HD1 TYR A 47 5.133 -1.260 -2.364 1.00 0.00 H new ATOM 0 HD2 TYR A 47 1.595 -3.670 -2.013 1.00 0.00 H new ATOM 0 HE1 TYR A 47 5.918 -2.688 -4.235 1.00 0.00 H new ATOM 0 HE2 TYR A 47 2.382 -5.097 -3.881 1.00 0.00 H new ATOM 0 HH TYR A 47 4.586 -5.722 -4.953 1.00 0.00 H new ATOM 315 N LYS A 48 0.480 0.825 -0.279 1.00 50.00 N ATOM 316 CA LYS A 48 -0.143 1.628 0.811 1.00 50.00 C ATOM 317 C LYS A 48 -0.571 0.706 1.956 1.00 50.00 C ATOM 318 O LYS A 48 -1.303 -0.244 1.762 1.00 50.00 O ATOM 319 CB LYS A 48 -1.353 2.304 0.165 1.00 0.00 C ATOM 320 CG LYS A 48 -0.863 3.344 -0.846 1.00 0.00 C ATOM 321 CD LYS A 48 -2.051 3.889 -1.641 1.00 0.00 C ATOM 322 CE LYS A 48 -1.613 5.133 -2.421 1.00 0.00 C ATOM 323 NZ LYS A 48 -2.769 5.468 -3.303 1.00 0.00 N ATOM 0 H LYS A 48 -0.174 0.416 -0.946 1.00 50.00 H new ATOM 0 HA LYS A 48 0.542 2.361 1.237 1.00 50.00 H new ATOM 0 HB2 LYS A 48 -1.978 1.562 -0.332 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -1.969 2.781 0.927 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -0.355 4.158 -0.328 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -0.136 2.894 -1.522 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -2.423 3.128 -2.327 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -2.870 4.139 -0.967 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -1.379 5.958 -1.748 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -0.715 4.935 -3.007 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -2.542 6.311 -3.868 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -2.965 4.668 -3.938 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -3.608 5.659 -2.718 1.00 0.00 H new ATOM 337 N GLN A 49 -0.103 0.974 3.143 1.00 50.00 N ATOM 338 CA GLN A 49 -0.462 0.108 4.303 1.00 50.00 C ATOM 339 C GLN A 49 -1.901 0.370 4.757 1.00 50.00 C ATOM 340 O GLN A 49 -2.193 1.370 5.381 1.00 50.00 O ATOM 341 CB GLN A 49 0.524 0.505 5.402 1.00 0.00 C ATOM 342 CG GLN A 49 0.382 -0.452 6.586 1.00 0.00 C ATOM 343 CD GLN A 49 1.422 -0.099 7.651 1.00 0.00 C ATOM 344 OE1 GLN A 49 2.606 -0.079 7.377 1.00 0.00 O ATOM 345 NE2 GLN A 49 1.028 0.182 8.862 1.00 0.00 N ATOM 0 H GLN A 49 0.514 1.757 3.361 1.00 50.00 H new ATOM 0 HA GLN A 49 -0.405 -0.952 4.054 1.00 50.00 H new ATOM 0 HB2 GLN A 49 1.544 0.476 5.018 1.00 0.00 H new ATOM 0 HB3 GLN A 49 0.333 1.529 5.724 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -0.622 -0.383 7.005 1.00 0.00 H new ATOM 0 HG3 GLN A 49 0.519 -1.481 6.255 1.00 0.00 H new ATOM 0 HE21 GLN A 49 0.034 0.165 9.092 1.00 0.00 H new ATOM 0 HE22 GLN A 49 1.713 0.419 9.579 1.00 0.00 H new ATOM 354 N ILE A 50 -2.800 -0.528 4.460 1.00 50.00 N ATOM 355 CA ILE A 50 -4.213 -0.332 4.889 1.00 50.00 C ATOM 356 C ILE A 50 -4.338 -0.609 6.389 1.00 50.00 C ATOM 357 O ILE A 50 -5.184 -0.060 7.067 1.00 50.00 O ATOM 358 CB ILE A 50 -5.021 -1.354 4.086 1.00 0.00 C ATOM 359 CG1 ILE A 50 -4.945 -1.012 2.596 1.00 0.00 C ATOM 360 CG2 ILE A 50 -6.480 -1.320 4.546 1.00 0.00 C ATOM 361 CD1 ILE A 50 -5.520 -2.172 1.780 1.00 0.00 C ATOM 0 H ILE A 50 -2.618 -1.387 3.940 1.00 50.00 H new ATOM 0 HA ILE A 50 -4.565 0.685 4.715 1.00 50.00 H new ATOM 0 HB ILE A 50 -4.611 -2.351 4.248 1.00 0.00 H new ATOM 0 HG12 ILE A 50 -5.502 -0.098 2.392 1.00 0.00 H new ATOM 0 HG13 ILE A 50 -3.911 -0.826 2.306 1.00 0.00 H new ATOM 0 HG21 ILE A 50 -7.058 -2.047 3.976 1.00 0.00 H new ATOM 0 HG22 ILE A 50 -6.533 -1.566 5.607 1.00 0.00 H new ATOM 0 HG23 ILE A 50 -6.890 -0.323 4.384 1.00 0.00 H new ATOM 0 HD11 ILE A 50 -5.467 -1.931 0.718 1.00 0.00 H new ATOM 0 HD12 ILE A 50 -4.943 -3.076 1.976 1.00 0.00 H new ATOM 0 HD13 ILE A 50 -6.560 -2.336 2.064 1.00 0.00 H new ATOM 373 N GLY A 51 -3.495 -1.459 6.910 1.00 50.00 N ATOM 374 CA GLY A 51 -3.552 -1.779 8.364 1.00 50.00 C ATOM 375 C GLY A 51 -2.513 -2.855 8.688 1.00 50.00 C ATOM 376 O GLY A 51 -1.358 -2.564 8.927 1.00 50.00 O ATOM 0 H GLY A 51 -2.767 -1.947 6.389 1.00 50.00 H new ATOM 0 HA2 GLY A 51 -3.359 -0.882 8.953 1.00 50.00 H new ATOM 0 HA3 GLY A 51 -4.549 -2.128 8.632 1.00 50.00 H new ATOM 380 N THR A 52 -2.912 -4.098 8.693 1.00 50.00 N ATOM 381 CA THR A 52 -1.944 -5.193 8.997 1.00 50.00 C ATOM 382 C THR A 52 -2.419 -6.509 8.371 1.00 50.00 C ATOM 383 O THR A 52 -3.586 -6.842 8.413 1.00 50.00 O ATOM 384 CB THR A 52 -1.928 -5.300 10.525 1.00 0.00 C ATOM 385 OG1 THR A 52 -3.247 -5.533 10.999 1.00 0.00 O ATOM 386 CG2 THR A 52 -1.391 -4.000 11.123 1.00 0.00 C ATOM 0 H THR A 52 -3.866 -4.403 8.500 1.00 50.00 H new ATOM 0 HA THR A 52 -0.952 -4.989 8.594 1.00 50.00 H new ATOM 0 HB THR A 52 -1.285 -6.128 10.823 1.00 0.00 H new ATOM 0 HG1 THR A 52 -3.743 -6.061 10.339 1.00 0.00 H new ATOM 0 HG21 THR A 52 -1.380 -4.077 12.210 1.00 0.00 H new ATOM 0 HG22 THR A 52 -0.378 -3.824 10.761 1.00 0.00 H new ATOM 0 HG23 THR A 52 -2.032 -3.170 10.824 1.00 0.00 H new ATOM 394 N CYS A 53 -1.520 -7.261 7.793 1.00 50.00 N ATOM 395 CA CYS A 53 -1.917 -8.556 7.166 1.00 50.00 C ATOM 396 C CYS A 53 -2.664 -9.422 8.177 1.00 50.00 C ATOM 397 O CYS A 53 -3.735 -9.931 7.913 1.00 50.00 O ATOM 398 CB CYS A 53 -0.599 -9.221 6.772 1.00 0.00 C ATOM 399 SG CYS A 53 -0.929 -10.631 5.686 1.00 0.00 S ATOM 0 H CYS A 53 -0.528 -7.034 7.728 1.00 50.00 H new ATOM 0 HA CYS A 53 -2.579 -8.416 6.312 1.00 50.00 H new ATOM 0 HB2 CYS A 53 0.045 -8.502 6.265 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -0.067 -9.553 7.664 1.00 0.00 H new ATOM 404 N GLY A 54 -2.100 -9.589 9.335 1.00 50.00 N ATOM 405 CA GLY A 54 -2.762 -10.419 10.379 1.00 50.00 C ATOM 406 C GLY A 54 -1.850 -10.512 11.603 1.00 50.00 C ATOM 407 O GLY A 54 -2.284 -10.361 12.727 1.00 50.00 O ATOM 0 H GLY A 54 -1.204 -9.185 9.608 1.00 50.00 H new ATOM 0 HA2 GLY A 54 -3.720 -9.979 10.657 1.00 50.00 H new ATOM 0 HA3 GLY A 54 -2.970 -11.416 9.990 1.00 50.00 H new ATOM 411 N LEU A 55 -0.586 -10.759 11.392 1.00 50.00 N ATOM 412 CA LEU A 55 0.358 -10.859 12.539 1.00 50.00 C ATOM 413 C LEU A 55 1.317 -9.667 12.532 1.00 50.00 C ATOM 414 O LEU A 55 1.427 -8.967 11.545 1.00 50.00 O ATOM 415 CB LEU A 55 1.119 -12.167 12.311 1.00 0.00 C ATOM 416 CG LEU A 55 0.135 -13.338 12.339 1.00 0.00 C ATOM 417 CD1 LEU A 55 0.853 -14.618 11.908 1.00 0.00 C ATOM 418 CD2 LEU A 55 -0.410 -13.513 13.757 1.00 0.00 C ATOM 0 H LEU A 55 -0.166 -10.896 10.472 1.00 50.00 H new ATOM 0 HA LEU A 55 -0.153 -10.850 13.502 1.00 50.00 H new ATOM 0 HB2 LEU A 55 1.638 -12.136 11.353 1.00 0.00 H new ATOM 0 HB3 LEU A 55 1.879 -12.298 13.081 1.00 0.00 H new ATOM 0 HG LEU A 55 -0.689 -13.135 11.655 1.00 0.00 H new ATOM 0 HD11 LEU A 55 0.152 -15.453 11.928 1.00 0.00 H new ATOM 0 HD12 LEU A 55 1.242 -14.494 10.897 1.00 0.00 H new ATOM 0 HD13 LEU A 55 1.678 -14.820 12.591 1.00 0.00 H new ATOM 0 HD21 LEU A 55 -1.111 -14.347 13.777 1.00 0.00 H new ATOM 0 HD22 LEU A 55 0.414 -13.715 14.441 1.00 0.00 H new ATOM 0 HD23 LEU A 55 -0.922 -12.601 14.065 1.00 0.00 H new ATOM 430 N PRO A 56 1.981 -9.474 13.638 1.00 50.00 N ATOM 431 CA PRO A 56 2.942 -8.352 13.761 1.00 50.00 C ATOM 432 C PRO A 56 4.204 -8.639 12.945 1.00 50.00 C ATOM 433 O PRO A 56 5.100 -7.824 12.863 1.00 50.00 O ATOM 434 CB PRO A 56 3.253 -8.309 15.254 1.00 0.00 C ATOM 435 CG PRO A 56 2.978 -9.694 15.749 1.00 0.00 C ATOM 436 CD PRO A 56 1.903 -10.275 14.866 1.00 0.00 C ATOM 0 HA PRO A 56 2.549 -7.406 13.387 1.00 50.00 H new ATOM 0 HB2 PRO A 56 4.290 -8.025 15.433 1.00 0.00 H new ATOM 0 HB3 PRO A 56 2.629 -7.576 15.766 1.00 0.00 H new ATOM 0 HG2 PRO A 56 3.881 -10.304 15.709 1.00 0.00 H new ATOM 0 HG3 PRO A 56 2.653 -9.674 16.789 1.00 0.00 H new ATOM 0 HD2 PRO A 56 2.079 -11.332 14.665 1.00 0.00 H new ATOM 0 HD3 PRO A 56 0.920 -10.198 15.331 1.00 0.00 H new ATOM 444 N GLY A 57 4.281 -9.793 12.341 1.00 50.00 N ATOM 445 CA GLY A 57 5.483 -10.127 11.531 1.00 50.00 C ATOM 446 C GLY A 57 5.406 -9.408 10.183 1.00 50.00 C ATOM 447 O GLY A 57 6.378 -8.856 9.707 1.00 50.00 O ATOM 0 H GLY A 57 3.564 -10.517 12.374 1.00 50.00 H new ATOM 0 HA2 GLY A 57 6.387 -9.830 12.063 1.00 50.00 H new ATOM 0 HA3 GLY A 57 5.543 -11.204 11.378 1.00 50.00 H new ATOM 451 N THR A 58 4.257 -9.411 9.565 1.00 50.00 N ATOM 452 CA THR A 58 4.117 -8.728 8.246 1.00 50.00 C ATOM 453 C THR A 58 2.973 -7.712 8.287 1.00 50.00 C ATOM 454 O THR A 58 2.160 -7.710 9.191 1.00 50.00 O ATOM 455 CB THR A 58 3.799 -9.848 7.255 1.00 0.00 C ATOM 456 OG1 THR A 58 4.697 -10.930 7.460 1.00 0.00 O ATOM 457 CG2 THR A 58 3.943 -9.325 5.825 1.00 0.00 C ATOM 0 H THR A 58 3.409 -9.856 9.915 1.00 50.00 H new ATOM 0 HA THR A 58 5.017 -8.178 7.972 1.00 50.00 H new ATOM 0 HB THR A 58 2.776 -10.191 7.411 1.00 0.00 H new ATOM 0 HG1 THR A 58 4.493 -11.649 6.826 1.00 0.00 H new ATOM 0 HG21 THR A 58 3.716 -10.125 5.120 1.00 0.00 H new ATOM 0 HG22 THR A 58 3.252 -8.497 5.669 1.00 0.00 H new ATOM 0 HG23 THR A 58 4.964 -8.980 5.665 1.00 0.00 H new ATOM 465 N LYS A 59 2.903 -6.851 7.310 1.00 50.00 N ATOM 466 CA LYS A 59 1.813 -5.835 7.284 1.00 50.00 C ATOM 467 C LYS A 59 1.022 -5.952 5.977 1.00 50.00 C ATOM 468 O LYS A 59 1.556 -6.320 4.950 1.00 50.00 O ATOM 469 CB LYS A 59 2.528 -4.485 7.363 1.00 0.00 C ATOM 470 CG LYS A 59 3.264 -4.379 8.699 1.00 0.00 C ATOM 471 CD LYS A 59 2.242 -4.261 9.833 1.00 0.00 C ATOM 472 CE LYS A 59 2.974 -4.176 11.174 1.00 0.00 C ATOM 473 NZ LYS A 59 1.891 -4.069 12.192 1.00 0.00 N ATOM 0 H LYS A 59 3.555 -6.807 6.527 1.00 50.00 H new ATOM 0 HA LYS A 59 1.102 -5.965 8.100 1.00 50.00 H new ATOM 0 HB2 LYS A 59 3.233 -4.385 6.538 1.00 0.00 H new ATOM 0 HB3 LYS A 59 1.807 -3.673 7.267 1.00 0.00 H new ATOM 0 HG2 LYS A 59 3.893 -5.256 8.851 1.00 0.00 H new ATOM 0 HG3 LYS A 59 3.923 -3.511 8.696 1.00 0.00 H new ATOM 0 HD2 LYS A 59 1.623 -3.376 9.688 1.00 0.00 H new ATOM 0 HD3 LYS A 59 1.574 -5.122 9.825 1.00 0.00 H new ATOM 0 HE2 LYS A 59 3.591 -5.058 11.344 1.00 0.00 H new ATOM 0 HE3 LYS A 59 3.637 -3.311 11.209 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 2.312 -4.006 13.141 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 1.324 -3.217 12.008 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 1.280 -4.909 12.139 1.00 0.00 H new ATOM 487 N CYS A 60 -0.246 -5.650 6.007 1.00 50.00 N ATOM 488 CA CYS A 60 -1.063 -5.754 4.764 1.00 50.00 C ATOM 489 C CYS A 60 -0.723 -4.611 3.806 1.00 50.00 C ATOM 490 O CYS A 60 -0.741 -3.453 4.171 1.00 50.00 O ATOM 491 CB CYS A 60 -2.515 -5.647 5.232 1.00 0.00 C ATOM 492 SG CYS A 60 -3.599 -5.443 3.794 1.00 0.00 S ATOM 0 H CYS A 60 -0.752 -5.336 6.836 1.00 50.00 H new ATOM 0 HA CYS A 60 -0.875 -6.683 4.226 1.00 50.00 H new ATOM 0 HB2 CYS A 60 -2.796 -6.541 5.789 1.00 0.00 H new ATOM 0 HB3 CYS A 60 -2.629 -4.801 5.910 1.00 0.00 H new ATOM 497 N CYS A 61 -0.415 -4.930 2.579 1.00 50.00 N ATOM 498 CA CYS A 61 -0.077 -3.865 1.593 1.00 50.00 C ATOM 499 C CYS A 61 -0.924 -4.033 0.331 1.00 50.00 C ATOM 500 O CYS A 61 -1.367 -5.118 0.009 1.00 50.00 O ATOM 501 CB CYS A 61 1.405 -4.068 1.275 1.00 0.00 C ATOM 502 SG CYS A 61 2.412 -3.371 2.607 1.00 0.00 S ATOM 0 H CYS A 61 -0.383 -5.883 2.216 1.00 50.00 H new ATOM 0 HA CYS A 61 -0.274 -2.866 1.981 1.00 50.00 H new ATOM 0 HB2 CYS A 61 1.621 -5.130 1.160 1.00 0.00 H new ATOM 0 HB3 CYS A 61 1.653 -3.588 0.328 1.00 0.00 H new ATOM 507 N LYS A 62 -1.153 -2.970 -0.389 1.00 50.00 N ATOM 508 CA LYS A 62 -1.972 -3.077 -1.629 1.00 50.00 C ATOM 509 C LYS A 62 -1.283 -2.345 -2.784 1.00 50.00 C ATOM 510 O LYS A 62 -0.740 -1.271 -2.617 1.00 50.00 O ATOM 511 CB LYS A 62 -3.301 -2.406 -1.284 1.00 0.00 C ATOM 512 CG LYS A 62 -4.244 -2.497 -2.485 1.00 0.00 C ATOM 513 CD LYS A 62 -5.560 -1.788 -2.156 1.00 0.00 C ATOM 514 CE LYS A 62 -6.502 -1.878 -3.358 1.00 0.00 C ATOM 515 NZ LYS A 62 -7.783 -1.279 -2.886 1.00 0.00 N ATOM 0 H LYS A 62 -0.810 -2.034 -0.173 1.00 50.00 H new ATOM 0 HA LYS A 62 -2.108 -4.111 -1.946 1.00 50.00 H new ATOM 0 HB2 LYS A 62 -3.751 -2.890 -0.417 1.00 0.00 H new ATOM 0 HB3 LYS A 62 -3.135 -1.362 -1.016 1.00 0.00 H new ATOM 0 HG2 LYS A 62 -3.781 -2.040 -3.360 1.00 0.00 H new ATOM 0 HG3 LYS A 62 -4.433 -3.541 -2.734 1.00 0.00 H new ATOM 0 HD2 LYS A 62 -6.024 -2.246 -1.282 1.00 0.00 H new ATOM 0 HD3 LYS A 62 -5.371 -0.744 -1.906 1.00 0.00 H new ATOM 0 HE2 LYS A 62 -6.103 -1.334 -4.214 1.00 0.00 H new ATOM 0 HE3 LYS A 62 -6.642 -2.912 -3.674 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 -8.482 -1.304 -3.656 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 -8.142 -1.822 -2.075 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 -7.620 -0.293 -2.598 1.00 0.00 H new ATOM 529 N LYS A 63 -1.299 -2.922 -3.954 1.00 50.00 N ATOM 530 CA LYS A 63 -0.644 -2.262 -5.121 1.00 50.00 C ATOM 531 C LYS A 63 -1.533 -1.141 -5.664 1.00 50.00 C ATOM 532 O LYS A 63 -2.742 -1.257 -5.679 1.00 50.00 O ATOM 533 CB LYS A 63 -0.481 -3.369 -6.164 1.00 0.00 C ATOM 534 CG LYS A 63 0.411 -4.479 -5.605 1.00 0.00 C ATOM 535 CD LYS A 63 0.617 -5.552 -6.674 1.00 0.00 C ATOM 536 CE LYS A 63 1.575 -6.622 -6.147 1.00 0.00 C ATOM 537 NZ LYS A 63 1.868 -7.488 -7.325 1.00 0.00 N ATOM 0 H LYS A 63 -1.737 -3.821 -4.153 1.00 50.00 H new ATOM 0 HA LYS A 63 0.311 -1.809 -4.855 1.00 50.00 H new ATOM 0 HB2 LYS A 63 -1.456 -3.774 -6.433 1.00 0.00 H new ATOM 0 HB3 LYS A 63 -0.043 -2.962 -7.075 1.00 0.00 H new ATOM 0 HG2 LYS A 63 1.372 -4.068 -5.297 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -0.047 -4.917 -4.718 1.00 0.00 H new ATOM 0 HD2 LYS A 63 -0.339 -6.004 -6.939 1.00 0.00 H new ATOM 0 HD3 LYS A 63 1.020 -5.103 -7.582 1.00 0.00 H new ATOM 0 HE2 LYS A 63 2.486 -6.175 -5.749 1.00 0.00 H new ATOM 0 HE3 LYS A 63 1.121 -7.195 -5.338 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 2.520 -8.248 -7.044 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 0.983 -7.905 -7.678 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 2.305 -6.917 -8.076 1.00 0.00 H new ATOM 551 N PRO A 64 -0.895 -0.088 -6.095 1.00 50.00 N ATOM 552 CA PRO A 64 -1.629 1.075 -6.651 1.00 50.00 C ATOM 553 C PRO A 64 -2.199 0.739 -8.032 1.00 50.00 C ATOM 554 O PRO A 64 -2.713 -0.357 -8.188 1.00 99.99 O ATOM 555 CB PRO A 64 -0.557 2.156 -6.755 1.00 0.00 C ATOM 556 CG PRO A 64 0.736 1.409 -6.856 1.00 0.00 C ATOM 557 CD PRO A 64 0.558 0.116 -6.105 1.00 0.00 C ATOM 558 OXT PRO A 64 -2.111 1.583 -8.909 1.00 50.00 O ATOM 0 HA PRO A 64 -2.478 1.379 -6.039 1.00 50.00 H new ATOM 0 HB2 PRO A 64 -0.717 2.788 -7.628 1.00 0.00 H new ATOM 0 HB3 PRO A 64 -0.569 2.809 -5.882 1.00 0.00 H new ATOM 0 HG2 PRO A 64 0.990 1.217 -7.899 1.00 0.00 H new ATOM 0 HG3 PRO A 64 1.553 1.993 -6.431 1.00 0.00 H new ATOM 0 HD2 PRO A 64 1.074 -0.707 -6.599 1.00 0.00 H new ATOM 0 HD3 PRO A 64 0.959 0.183 -5.094 1.00 0.00 H new TER 566 PRO A 64