USER MOD reduce.3.24.130724 H: found=0, std=0, add=340, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 265 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 NoAdj-H: A 25 HIS HD1 : A 25 HIS ND1 : A 43 ZNZN :(H bumps) USER MOD Single : A 1 MET CE :methyl -167:sc= 0 (180deg=-0.068) USER MOD Single : A 1 MET N :NH3+ 169:sc= -4.41! (180deg=-5.86!) USER MOD Single : A 5 ASN : amide:sc= -2.11! C(o=-2.1!,f=-4.6!) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot -160:sc= -0.904! USER MOD Single : A 16 LYS NZ :NH3+ 160:sc= -0.338 (180deg=-1.17) USER MOD Single : A 17 SER OG : rot -170:sc= 0 USER MOD Single : A 18 HIS : no HD1:sc= -2.41! C(o=-2.4!,f=-2.5!) USER MOD Single : A 19 LYS NZ :NH3+ -168:sc= -0.346 (180deg=-0.976) USER MOD Single : A 22 GLN : amide:sc= -0.304 K(o=-0.3,f=-2!) USER MOD Single : A 26 ASN : amide:sc= -2.37! C(o=-2.4!,f=-5!) USER MOD Single : A 31 LYS NZ :NH3+ -149:sc= -1.13 (180deg=-3.16!) USER MOD Single : A 34 LYS NZ :NH3+ 147:sc= -0.187 (180deg=-1.04) USER MOD Single : A 41 THR OG1 : rot 44:sc= 0.268 USER MOD Single : A 42 THR OG1 : rot -84:sc= 0.738 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -2.188 7.137 6.853 1.00 1.00 N ATOM 2 CA MET A 1 -2.426 6.368 5.644 1.00 1.00 C ATOM 3 C MET A 1 -3.625 6.919 4.869 1.00 1.00 C ATOM 4 O MET A 1 -4.409 7.700 5.406 1.00 1.00 O ATOM 5 CB MET A 1 -2.686 4.905 6.012 1.00 1.00 C ATOM 6 CG MET A 1 -3.830 4.790 7.024 1.00 1.00 C ATOM 7 SD MET A 1 -3.925 3.121 7.649 1.00 1.00 S ATOM 8 CE MET A 1 -5.655 3.052 8.085 1.00 1.00 C ATOM 0 H1 MET A 1 -1.498 6.639 7.451 1.00 1.00 H new ATOM 0 H2 MET A 1 -1.815 8.074 6.600 1.00 1.00 H new ATOM 0 H3 MET A 1 -3.081 7.249 7.375 1.00 1.00 H new ATOM 0 HA MET A 1 -1.542 6.442 5.010 1.00 1.00 H new ATOM 0 HB2 MET A 1 -2.931 4.338 5.114 1.00 1.00 H new ATOM 0 HB3 MET A 1 -1.781 4.465 6.429 1.00 1.00 H new ATOM 0 HG2 MET A 1 -3.670 5.487 7.847 1.00 1.00 H new ATOM 0 HG3 MET A 1 -4.773 5.065 6.552 1.00 1.00 H new ATOM 0 HE1 MET A 1 -5.841 2.171 8.699 1.00 1.00 H new ATOM 0 HE2 MET A 1 -5.925 3.948 8.644 1.00 1.00 H new ATOM 0 HE3 MET A 1 -6.257 2.995 7.178 1.00 1.00 H new ATOM 16 N VAL A 2 -3.728 6.493 3.619 1.00 1.00 N ATOM 17 CA VAL A 2 -4.817 6.935 2.766 1.00 1.00 C ATOM 18 C VAL A 2 -5.388 5.733 2.010 1.00 1.00 C ATOM 19 O VAL A 2 -4.789 5.261 1.044 1.00 1.00 O ATOM 20 CB VAL A 2 -4.335 8.051 1.837 1.00 1.00 C ATOM 21 CG1 VAL A 2 -5.457 8.514 0.906 1.00 1.00 C ATOM 22 CG2 VAL A 2 -3.768 9.224 2.638 1.00 1.00 C ATOM 0 H VAL A 2 -3.075 5.846 3.177 1.00 1.00 H new ATOM 0 HA VAL A 2 -5.624 7.355 3.366 1.00 1.00 H new ATOM 0 HB VAL A 2 -3.533 7.648 1.219 1.00 1.00 H new ATOM 0 HG11 VAL A 2 -5.087 9.308 0.257 1.00 1.00 H new ATOM 0 HG12 VAL A 2 -5.794 7.675 0.297 1.00 1.00 H new ATOM 0 HG13 VAL A 2 -6.290 8.890 1.499 1.00 1.00 H new ATOM 0 HG21 VAL A 2 -3.433 10.003 1.954 1.00 1.00 H new ATOM 0 HG22 VAL A 2 -4.541 9.625 3.293 1.00 1.00 H new ATOM 0 HG23 VAL A 2 -2.925 8.881 3.238 1.00 1.00 H new ATOM 32 N VAL A 3 -6.537 5.272 2.478 1.00 1.00 N ATOM 33 CA VAL A 3 -7.195 4.133 1.859 1.00 1.00 C ATOM 34 C VAL A 3 -8.281 4.634 0.904 1.00 1.00 C ATOM 35 O VAL A 3 -9.005 5.577 1.222 1.00 1.00 O ATOM 36 CB VAL A 3 -7.734 3.190 2.935 1.00 1.00 C ATOM 37 CG1 VAL A 3 -8.583 2.078 2.316 1.00 1.00 C ATOM 38 CG2 VAL A 3 -6.595 2.607 3.774 1.00 1.00 C ATOM 0 H VAL A 3 -7.030 5.666 3.279 1.00 1.00 H new ATOM 0 HA VAL A 3 -6.483 3.556 1.269 1.00 1.00 H new ATOM 0 HB VAL A 3 -8.375 3.771 3.598 1.00 1.00 H new ATOM 0 HG11 VAL A 3 -8.954 1.422 3.104 1.00 1.00 H new ATOM 0 HG12 VAL A 3 -9.426 2.518 1.783 1.00 1.00 H new ATOM 0 HG13 VAL A 3 -7.975 1.501 1.619 1.00 1.00 H new ATOM 0 HG21 VAL A 3 -7.006 1.940 4.532 1.00 1.00 H new ATOM 0 HG22 VAL A 3 -5.916 2.049 3.129 1.00 1.00 H new ATOM 0 HG23 VAL A 3 -6.050 3.416 4.260 1.00 1.00 H new ATOM 48 N ILE A 4 -8.362 3.981 -0.246 1.00 1.00 N ATOM 49 CA ILE A 4 -9.347 4.349 -1.247 1.00 1.00 C ATOM 50 C ILE A 4 -9.982 3.080 -1.822 1.00 1.00 C ATOM 51 O ILE A 4 -9.278 2.200 -2.315 1.00 1.00 O ATOM 52 CB ILE A 4 -8.722 5.257 -2.307 1.00 1.00 C ATOM 53 CG1 ILE A 4 -7.971 6.422 -1.656 1.00 1.00 C ATOM 54 CG2 ILE A 4 -9.774 5.740 -3.306 1.00 1.00 C ATOM 55 CD1 ILE A 4 -6.528 6.033 -1.335 1.00 1.00 C ATOM 0 H ILE A 4 -7.761 3.199 -0.506 1.00 1.00 H new ATOM 0 HA ILE A 4 -10.149 4.932 -0.795 1.00 1.00 H new ATOM 0 HB ILE A 4 -7.991 4.675 -2.868 1.00 1.00 H new ATOM 0 HG12 ILE A 4 -7.979 7.283 -2.324 1.00 1.00 H new ATOM 0 HG13 ILE A 4 -8.482 6.723 -0.742 1.00 1.00 H new ATOM 0 HG21 ILE A 4 -9.302 6.384 -4.048 1.00 1.00 H new ATOM 0 HG22 ILE A 4 -10.224 4.881 -3.804 1.00 1.00 H new ATOM 0 HG23 ILE A 4 -10.546 6.300 -2.779 1.00 1.00 H new ATOM 0 HD11 ILE A 4 -6.017 6.878 -0.874 1.00 1.00 H new ATOM 0 HD12 ILE A 4 -6.524 5.187 -0.648 1.00 1.00 H new ATOM 0 HD13 ILE A 4 -6.013 5.756 -2.255 1.00 1.00 H new ATOM 66 N ASN A 5 -11.303 3.028 -1.739 1.00 1.00 N ATOM 67 CA ASN A 5 -12.040 1.881 -2.244 1.00 1.00 C ATOM 68 C ASN A 5 -11.606 0.626 -1.484 1.00 1.00 C ATOM 69 O ASN A 5 -12.196 0.281 -0.463 1.00 1.00 O ATOM 70 CB ASN A 5 -11.755 1.656 -3.731 1.00 1.00 C ATOM 71 CG ASN A 5 -12.213 0.265 -4.172 1.00 1.00 C ATOM 72 OD1 ASN A 5 -12.946 -0.423 -3.482 1.00 1.00 O ATOM 73 ND2 ASN A 5 -11.741 -0.109 -5.358 1.00 1.00 N ATOM 0 H ASN A 5 -11.882 3.761 -1.330 1.00 1.00 H new ATOM 0 HA ASN A 5 -13.104 2.075 -2.105 1.00 1.00 H new ATOM 0 HB2 ASN A 5 -12.267 2.416 -4.322 1.00 1.00 H new ATOM 0 HB3 ASN A 5 -10.688 1.769 -3.922 1.00 1.00 H new ATOM 0 HD21 ASN A 5 -11.989 -1.021 -5.741 1.00 1.00 H new ATOM 0 HD22 ASN A 5 -11.131 0.516 -5.884 1.00 1.00 H new ATOM 79 N GLY A 6 -10.578 -0.021 -2.013 1.00 1.00 N ATOM 80 CA GLY A 6 -10.058 -1.230 -1.398 1.00 1.00 C ATOM 81 C GLY A 6 -8.529 -1.222 -1.378 1.00 1.00 C ATOM 82 O GLY A 6 -7.900 -2.277 -1.310 1.00 1.00 O ATOM 0 H GLY A 6 -10.091 0.269 -2.861 1.00 1.00 H new ATOM 0 HA2 GLY A 6 -10.438 -1.317 -0.380 1.00 1.00 H new ATOM 0 HA3 GLY A 6 -10.413 -2.103 -1.946 1.00 1.00 H new ATOM 86 N VAL A 7 -7.975 -0.021 -1.438 1.00 1.00 N ATOM 87 CA VAL A 7 -6.530 0.140 -1.428 1.00 1.00 C ATOM 88 C VAL A 7 -6.119 0.928 -0.182 1.00 1.00 C ATOM 89 O VAL A 7 -6.925 1.659 0.389 1.00 1.00 O ATOM 90 CB VAL A 7 -6.068 0.795 -2.730 1.00 1.00 C ATOM 91 CG1 VAL A 7 -4.565 0.592 -2.941 1.00 1.00 C ATOM 92 CG2 VAL A 7 -6.865 0.266 -3.924 1.00 1.00 C ATOM 0 H VAL A 7 -8.500 0.851 -1.494 1.00 1.00 H new ATOM 0 HA VAL A 7 -6.037 -0.831 -1.376 1.00 1.00 H new ATOM 0 HB VAL A 7 -6.255 1.866 -2.651 1.00 1.00 H new ATOM 0 HG11 VAL A 7 -4.261 1.067 -3.874 1.00 1.00 H new ATOM 0 HG12 VAL A 7 -4.017 1.039 -2.111 1.00 1.00 H new ATOM 0 HG13 VAL A 7 -4.345 -0.475 -2.989 1.00 1.00 H new ATOM 0 HG21 VAL A 7 -6.516 0.749 -4.837 1.00 1.00 H new ATOM 0 HG22 VAL A 7 -6.724 -0.812 -4.007 1.00 1.00 H new ATOM 0 HG23 VAL A 7 -7.923 0.484 -3.780 1.00 1.00 H new ATOM 102 N LYS A 8 -4.862 0.751 0.202 1.00 1.00 N ATOM 103 CA LYS A 8 -4.333 1.436 1.369 1.00 1.00 C ATOM 104 C LYS A 8 -2.987 2.070 1.015 1.00 1.00 C ATOM 105 O LYS A 8 -2.089 1.392 0.516 1.00 1.00 O ATOM 106 CB LYS A 8 -4.270 0.485 2.565 1.00 1.00 C ATOM 107 CG LYS A 8 -3.577 -0.826 2.188 1.00 1.00 C ATOM 108 CD LYS A 8 -3.218 -1.635 3.436 1.00 1.00 C ATOM 109 CE LYS A 8 -4.031 -2.930 3.503 1.00 1.00 C ATOM 110 NZ LYS A 8 -3.172 -4.061 3.917 1.00 1.00 N ATOM 0 H LYS A 8 -4.196 0.143 -0.275 1.00 1.00 H new ATOM 0 HA LYS A 8 -4.998 2.246 1.670 1.00 1.00 H new ATOM 0 HB2 LYS A 8 -3.733 0.962 3.385 1.00 1.00 H new ATOM 0 HB3 LYS A 8 -5.279 0.278 2.923 1.00 1.00 H new ATOM 0 HG2 LYS A 8 -4.230 -1.415 1.544 1.00 1.00 H new ATOM 0 HG3 LYS A 8 -2.674 -0.613 1.616 1.00 1.00 H new ATOM 0 HD2 LYS A 8 -2.154 -1.870 3.428 1.00 1.00 H new ATOM 0 HD3 LYS A 8 -3.406 -1.037 4.328 1.00 1.00 H new ATOM 0 HE2 LYS A 8 -4.854 -2.814 4.208 1.00 1.00 H new ATOM 0 HE3 LYS A 8 -4.473 -3.139 2.529 1.00 1.00 H new ATOM 0 HZ1 LYS A 8 -3.740 -4.931 3.957 1.00 1.00 H new ATOM 0 HZ2 LYS A 8 -2.401 -4.182 3.229 1.00 1.00 H new ATOM 0 HZ3 LYS A 8 -2.770 -3.866 4.856 1.00 1.00 H new ATOM 119 N TYR A 9 -2.888 3.363 1.288 1.00 1.00 N ATOM 120 CA TYR A 9 -1.666 4.096 1.004 1.00 1.00 C ATOM 121 C TYR A 9 -1.049 4.652 2.290 1.00 1.00 C ATOM 122 O TYR A 9 -1.603 4.475 3.374 1.00 1.00 O ATOM 123 CB TYR A 9 -2.072 5.263 0.102 1.00 1.00 C ATOM 124 CG TYR A 9 -2.761 4.835 -1.196 1.00 1.00 C ATOM 125 CD1 TYR A 9 -2.473 3.608 -1.759 1.00 1.00 C ATOM 126 CD2 TYR A 9 -3.672 5.675 -1.802 1.00 1.00 C ATOM 127 CE1 TYR A 9 -3.121 3.206 -2.980 1.00 1.00 C ATOM 128 CE2 TYR A 9 -4.321 5.273 -3.024 1.00 1.00 C ATOM 129 CZ TYR A 9 -4.013 4.058 -3.552 1.00 1.00 C ATOM 130 OH TYR A 9 -4.626 3.678 -4.705 1.00 1.00 O ATOM 0 H TYR A 9 -3.634 3.922 1.703 1.00 1.00 H new ATOM 0 HA TYR A 9 -0.928 3.444 0.536 1.00 1.00 H new ATOM 0 HB2 TYR A 9 -2.741 5.922 0.656 1.00 1.00 H new ATOM 0 HB3 TYR A 9 -1.184 5.844 -0.145 1.00 1.00 H new ATOM 0 HD1 TYR A 9 -1.761 2.949 -1.283 1.00 1.00 H new ATOM 0 HD2 TYR A 9 -3.899 6.634 -1.360 1.00 1.00 H new ATOM 0 HE1 TYR A 9 -2.904 2.249 -3.431 1.00 1.00 H new ATOM 0 HE2 TYR A 9 -5.035 5.921 -3.509 1.00 1.00 H new ATOM 0 HH TYR A 9 -5.238 4.385 -4.999 1.00 1.00 H new ATOM 139 N ALA A 10 0.088 5.312 2.125 1.00 1.00 N ATOM 140 CA ALA A 10 0.785 5.895 3.259 1.00 1.00 C ATOM 141 C ALA A 10 2.147 6.419 2.799 1.00 1.00 C ATOM 142 O ALA A 10 2.600 6.102 1.701 1.00 1.00 O ATOM 143 CB ALA A 10 0.907 4.854 4.374 1.00 1.00 C ATOM 0 H ALA A 10 0.544 5.456 1.224 1.00 1.00 H new ATOM 0 HA ALA A 10 0.225 6.739 3.662 1.00 1.00 H new ATOM 0 HB1 ALA A 10 1.430 5.291 5.225 1.00 1.00 H new ATOM 0 HB2 ALA A 10 -0.088 4.535 4.685 1.00 1.00 H new ATOM 0 HB3 ALA A 10 1.466 3.993 4.008 1.00 1.00 H new ATOM 149 N CYS A 11 2.762 7.214 3.664 1.00 1.00 N ATOM 150 CA CYS A 11 4.062 7.786 3.360 1.00 1.00 C ATOM 151 C CYS A 11 5.117 6.687 3.512 1.00 1.00 C ATOM 152 O CYS A 11 4.897 5.703 4.217 1.00 1.00 O ATOM 153 CB CYS A 11 4.368 8.996 4.246 1.00 1.00 C ATOM 154 SG CYS A 11 4.930 8.439 5.895 1.00 1.00 S ATOM 0 H CYS A 11 2.383 7.475 4.575 1.00 1.00 H new ATOM 0 HA CYS A 11 4.069 8.157 2.335 1.00 1.00 H new ATOM 0 HB2 CYS A 11 5.136 9.613 3.780 1.00 1.00 H new ATOM 0 HB3 CYS A 11 3.478 9.617 4.347 1.00 1.00 H new ATOM 158 N ASP A 12 6.240 6.892 2.838 1.00 1.00 N ATOM 159 CA ASP A 12 7.329 5.931 2.888 1.00 1.00 C ATOM 160 C ASP A 12 7.934 5.927 4.293 1.00 1.00 C ATOM 161 O ASP A 12 8.727 5.048 4.628 1.00 1.00 O ATOM 162 CB ASP A 12 8.434 6.300 1.897 1.00 1.00 C ATOM 163 CG ASP A 12 8.557 5.369 0.690 1.00 1.00 C ATOM 164 OD1 ASP A 12 8.552 5.818 -0.466 1.00 1.00 O ATOM 165 OD2 ASP A 12 8.663 4.116 0.976 1.00 1.00 O ATOM 0 H ASP A 12 6.419 7.709 2.255 1.00 1.00 H new ATOM 0 HA ASP A 12 6.928 4.951 2.631 1.00 1.00 H new ATOM 0 HB2 ASP A 12 8.256 7.314 1.538 1.00 1.00 H new ATOM 0 HB3 ASP A 12 9.387 6.312 2.426 1.00 1.00 H new ATOM 170 N SER A 13 7.538 6.918 5.077 1.00 1.00 N ATOM 171 CA SER A 13 8.031 7.040 6.438 1.00 1.00 C ATOM 172 C SER A 13 6.954 6.592 7.428 1.00 1.00 C ATOM 173 O SER A 13 6.925 7.050 8.569 1.00 1.00 O ATOM 174 CB SER A 13 8.466 8.475 6.740 1.00 1.00 C ATOM 175 OG SER A 13 9.882 8.627 6.688 1.00 1.00 O ATOM 0 H SER A 13 6.880 7.645 4.795 1.00 1.00 H new ATOM 0 HA SER A 13 8.903 6.395 6.544 1.00 1.00 H new ATOM 0 HB2 SER A 13 8.002 9.153 6.023 1.00 1.00 H new ATOM 0 HB3 SER A 13 8.107 8.762 7.728 1.00 1.00 H new ATOM 0 HG SER A 13 10.143 9.434 7.180 1.00 1.00 H new ATOM 180 N CYS A 14 6.094 5.702 6.955 1.00 1.00 N ATOM 181 CA CYS A 14 5.018 5.187 7.784 1.00 1.00 C ATOM 182 C CYS A 14 4.807 3.712 7.436 1.00 1.00 C ATOM 183 O CYS A 14 4.770 2.860 8.323 1.00 1.00 O ATOM 184 CB CYS A 14 3.734 6.001 7.615 1.00 1.00 C ATOM 185 SG CYS A 14 3.755 7.443 8.743 1.00 1.00 S ATOM 0 H CYS A 14 6.121 5.324 6.008 1.00 1.00 H new ATOM 0 HA CYS A 14 5.292 5.276 8.835 1.00 1.00 H new ATOM 0 HB2 CYS A 14 3.640 6.338 6.583 1.00 1.00 H new ATOM 0 HB3 CYS A 14 2.867 5.376 7.827 1.00 1.00 H new ATOM 189 N ILE A 15 4.675 3.455 6.143 1.00 1.00 N ATOM 190 CA ILE A 15 4.469 2.097 5.668 1.00 1.00 C ATOM 191 C ILE A 15 5.648 1.225 6.103 1.00 1.00 C ATOM 192 O ILE A 15 5.488 0.025 6.325 1.00 1.00 O ATOM 193 CB ILE A 15 4.223 2.090 4.158 1.00 1.00 C ATOM 194 CG1 ILE A 15 3.126 1.091 3.785 1.00 1.00 C ATOM 195 CG2 ILE A 15 5.521 1.829 3.392 1.00 1.00 C ATOM 196 CD1 ILE A 15 1.999 1.776 3.011 1.00 1.00 C ATOM 0 H ILE A 15 4.707 4.163 5.410 1.00 1.00 H new ATOM 0 HA ILE A 15 3.573 1.668 6.116 1.00 1.00 H new ATOM 0 HB ILE A 15 3.870 3.079 3.865 1.00 1.00 H new ATOM 0 HG12 ILE A 15 3.550 0.288 3.182 1.00 1.00 H new ATOM 0 HG13 ILE A 15 2.725 0.632 4.689 1.00 1.00 H new ATOM 0 HG21 ILE A 15 5.318 1.829 2.321 1.00 1.00 H new ATOM 0 HG22 ILE A 15 6.244 2.611 3.624 1.00 1.00 H new ATOM 0 HG23 ILE A 15 5.927 0.861 3.684 1.00 1.00 H new ATOM 0 HD11 ILE A 15 1.233 1.043 2.759 1.00 1.00 H new ATOM 0 HD12 ILE A 15 1.561 2.562 3.626 1.00 1.00 H new ATOM 0 HD13 ILE A 15 2.399 2.212 2.096 1.00 1.00 H new ATOM 207 N LYS A 16 6.805 1.861 6.212 1.00 1.00 N ATOM 208 CA LYS A 16 8.011 1.157 6.617 1.00 1.00 C ATOM 209 C LYS A 16 8.014 0.995 8.138 1.00 1.00 C ATOM 210 O LYS A 16 8.738 0.157 8.674 1.00 1.00 O ATOM 211 CB LYS A 16 9.252 1.864 6.071 1.00 1.00 C ATOM 212 CG LYS A 16 9.989 0.979 5.063 1.00 1.00 C ATOM 213 CD LYS A 16 9.392 1.128 3.663 1.00 1.00 C ATOM 214 CE LYS A 16 9.956 0.071 2.711 1.00 1.00 C ATOM 215 NZ LYS A 16 10.091 -1.230 3.402 1.00 1.00 N ATOM 0 H LYS A 16 6.934 2.856 6.027 1.00 1.00 H new ATOM 0 HA LYS A 16 8.030 0.155 6.189 1.00 1.00 H new ATOM 0 HB2 LYS A 16 8.961 2.800 5.594 1.00 1.00 H new ATOM 0 HB3 LYS A 16 9.921 2.119 6.893 1.00 1.00 H new ATOM 0 HG2 LYS A 16 11.045 1.247 5.042 1.00 1.00 H new ATOM 0 HG3 LYS A 16 9.931 -0.063 5.378 1.00 1.00 H new ATOM 0 HD2 LYS A 16 8.307 1.034 3.715 1.00 1.00 H new ATOM 0 HD3 LYS A 16 9.608 2.124 3.276 1.00 1.00 H new ATOM 0 HE2 LYS A 16 9.300 -0.036 1.847 1.00 1.00 H new ATOM 0 HE3 LYS A 16 10.928 0.393 2.336 1.00 1.00 H new ATOM 0 HZ1 LYS A 16 10.142 -1.993 2.698 1.00 1.00 H new ATOM 0 HZ2 LYS A 16 10.958 -1.230 3.976 1.00 1.00 H new ATOM 0 HZ3 LYS A 16 9.268 -1.383 4.019 1.00 1.00 H new ATOM 224 N SER A 17 7.197 1.808 8.790 1.00 1.00 N ATOM 225 CA SER A 17 7.098 1.765 10.239 1.00 1.00 C ATOM 226 C SER A 17 5.807 1.056 10.654 1.00 1.00 C ATOM 227 O SER A 17 5.829 -0.122 11.008 1.00 1.00 O ATOM 228 CB SER A 17 7.145 3.173 10.837 1.00 1.00 C ATOM 229 OG SER A 17 8.462 3.717 10.816 1.00 1.00 O ATOM 0 H SER A 17 6.597 2.501 8.342 1.00 1.00 H new ATOM 0 HA SER A 17 7.952 1.207 10.623 1.00 1.00 H new ATOM 0 HB2 SER A 17 6.474 3.826 10.280 1.00 1.00 H new ATOM 0 HB3 SER A 17 6.781 3.143 11.864 1.00 1.00 H new ATOM 0 HG SER A 17 8.483 4.543 11.343 1.00 1.00 H new ATOM 234 N HIS A 18 4.714 1.803 10.597 1.00 1.00 N ATOM 235 CA HIS A 18 3.417 1.261 10.962 1.00 1.00 C ATOM 236 C HIS A 18 2.468 2.403 11.329 1.00 1.00 C ATOM 237 O HIS A 18 1.250 2.253 11.249 1.00 1.00 O ATOM 238 CB HIS A 18 3.556 0.224 12.080 1.00 1.00 C ATOM 239 CG HIS A 18 3.562 -1.205 11.593 1.00 1.00 C ATOM 240 ND1 HIS A 18 4.333 -2.193 12.180 1.00 1.00 N ATOM 241 CD2 HIS A 18 2.882 -1.802 10.572 1.00 1.00 C ATOM 242 CE1 HIS A 18 4.120 -3.330 11.533 1.00 1.00 C ATOM 243 NE2 HIS A 18 3.220 -3.085 10.537 1.00 1.00 N ATOM 0 H HIS A 18 4.701 2.780 10.303 1.00 1.00 H new ATOM 0 HA HIS A 18 2.986 0.736 10.109 1.00 1.00 H new ATOM 0 HB2 HIS A 18 4.480 0.415 12.626 1.00 1.00 H new ATOM 0 HB3 HIS A 18 2.736 0.353 12.786 1.00 1.00 H new ATOM 0 HD2 HIS A 18 2.187 -1.314 9.905 1.00 1.00 H new ATOM 0 HE1 HIS A 18 4.578 -4.283 11.755 1.00 1.00 H new ATOM 0 HE2 HIS A 18 2.865 -3.775 9.874 1.00 1.00 H new ATOM 250 N LYS A 19 3.062 3.520 11.724 1.00 1.00 N ATOM 251 CA LYS A 19 2.284 4.687 12.103 1.00 1.00 C ATOM 252 C LYS A 19 1.309 5.033 10.975 1.00 1.00 C ATOM 253 O LYS A 19 0.339 5.760 11.190 1.00 1.00 O ATOM 254 CB LYS A 19 3.208 5.843 12.493 1.00 1.00 C ATOM 255 CG LYS A 19 4.400 5.938 11.537 1.00 1.00 C ATOM 256 CD LYS A 19 5.693 5.498 12.228 1.00 1.00 C ATOM 257 CE LYS A 19 6.095 6.490 13.319 1.00 1.00 C ATOM 258 NZ LYS A 19 5.696 7.865 12.944 1.00 1.00 N ATOM 0 H LYS A 19 4.073 3.641 11.790 1.00 1.00 H new ATOM 0 HA LYS A 19 1.685 4.475 12.989 1.00 1.00 H new ATOM 0 HB2 LYS A 19 2.651 6.780 12.479 1.00 1.00 H new ATOM 0 HB3 LYS A 19 3.565 5.700 13.513 1.00 1.00 H new ATOM 0 HG2 LYS A 19 4.220 5.313 10.662 1.00 1.00 H new ATOM 0 HG3 LYS A 19 4.504 6.963 11.181 1.00 1.00 H new ATOM 0 HD2 LYS A 19 5.558 4.508 12.663 1.00 1.00 H new ATOM 0 HD3 LYS A 19 6.493 5.417 11.492 1.00 1.00 H new ATOM 0 HE2 LYS A 19 5.624 6.213 14.262 1.00 1.00 H new ATOM 0 HE3 LYS A 19 7.173 6.448 13.477 1.00 1.00 H new ATOM 0 HZ1 LYS A 19 6.149 8.545 13.587 1.00 1.00 H new ATOM 0 HZ2 LYS A 19 5.996 8.059 11.967 1.00 1.00 H new ATOM 0 HZ3 LYS A 19 4.663 7.958 13.014 1.00 1.00 H new ATOM 267 N ALA A 20 1.598 4.496 9.799 1.00 1.00 N ATOM 268 CA ALA A 20 0.759 4.738 8.639 1.00 1.00 C ATOM 269 C ALA A 20 -0.712 4.679 9.057 1.00 1.00 C ATOM 270 O ALA A 20 -1.562 5.318 8.440 1.00 1.00 O ATOM 271 CB ALA A 20 1.096 3.724 7.544 1.00 1.00 C ATOM 0 H ALA A 20 2.402 3.894 9.625 1.00 1.00 H new ATOM 0 HA ALA A 20 0.946 5.731 8.231 1.00 1.00 H new ATOM 0 HB1 ALA A 20 0.466 3.906 6.673 1.00 1.00 H new ATOM 0 HB2 ALA A 20 2.144 3.828 7.262 1.00 1.00 H new ATOM 0 HB3 ALA A 20 0.919 2.715 7.916 1.00 1.00 H new ATOM 277 N ALA A 21 -0.966 3.905 10.102 1.00 1.00 N ATOM 278 CA ALA A 21 -2.319 3.754 10.610 1.00 1.00 C ATOM 279 C ALA A 21 -3.061 5.085 10.475 1.00 1.00 C ATOM 280 O ALA A 21 -4.266 5.105 10.224 1.00 1.00 O ATOM 281 CB ALA A 21 -2.268 3.259 12.056 1.00 1.00 C ATOM 0 H ALA A 21 -0.258 3.376 10.611 1.00 1.00 H new ATOM 0 HA ALA A 21 -2.867 3.011 10.030 1.00 1.00 H new ATOM 0 HB1 ALA A 21 -3.283 3.146 12.438 1.00 1.00 H new ATOM 0 HB2 ALA A 21 -1.756 2.297 12.093 1.00 1.00 H new ATOM 0 HB3 ALA A 21 -1.728 3.981 12.669 1.00 1.00 H new ATOM 287 N GLN A 22 -2.312 6.164 10.647 1.00 1.00 N ATOM 288 CA GLN A 22 -2.885 7.496 10.547 1.00 1.00 C ATOM 289 C GLN A 22 -1.807 8.509 10.155 1.00 1.00 C ATOM 290 O GLN A 22 -1.724 9.589 10.737 1.00 1.00 O ATOM 291 CB GLN A 22 -3.565 7.900 11.857 1.00 1.00 C ATOM 292 CG GLN A 22 -2.531 8.151 12.957 1.00 1.00 C ATOM 293 CD GLN A 22 -2.783 7.244 14.163 1.00 1.00 C ATOM 294 OE1 GLN A 22 -3.459 6.231 14.081 1.00 1.00 O ATOM 295 NE2 GLN A 22 -2.203 7.661 15.285 1.00 1.00 N ATOM 0 H GLN A 22 -1.314 6.143 10.855 1.00 1.00 H new ATOM 0 HA GLN A 22 -3.647 7.485 9.768 1.00 1.00 H new ATOM 0 HB2 GLN A 22 -4.160 8.800 11.700 1.00 1.00 H new ATOM 0 HB3 GLN A 22 -4.252 7.115 12.171 1.00 1.00 H new ATOM 0 HG2 GLN A 22 -1.529 7.973 12.567 1.00 1.00 H new ATOM 0 HG3 GLN A 22 -2.571 9.195 13.268 1.00 1.00 H new ATOM 0 HE21 GLN A 22 -1.650 8.518 15.285 1.00 1.00 H new ATOM 0 HE22 GLN A 22 -2.311 7.124 16.145 1.00 1.00 H new ATOM 302 N CYS A 23 -1.009 8.123 9.169 1.00 1.00 N ATOM 303 CA CYS A 23 0.059 8.985 8.691 1.00 1.00 C ATOM 304 C CYS A 23 -0.511 10.389 8.483 1.00 1.00 C ATOM 305 O CYS A 23 -1.702 10.544 8.216 1.00 1.00 O ATOM 306 CB CYS A 23 0.702 8.434 7.418 1.00 1.00 C ATOM 307 SG CYS A 23 1.586 9.772 6.534 1.00 1.00 S ATOM 0 H CYS A 23 -1.081 7.226 8.689 1.00 1.00 H new ATOM 0 HA CYS A 23 0.856 9.026 9.433 1.00 1.00 H new ATOM 0 HB2 CYS A 23 1.396 7.632 7.669 1.00 1.00 H new ATOM 0 HB3 CYS A 23 -0.063 8.003 6.772 1.00 1.00 H new ATOM 311 N GLU A 24 0.364 11.374 8.611 1.00 1.00 N ATOM 312 CA GLU A 24 -0.039 12.760 8.439 1.00 1.00 C ATOM 313 C GLU A 24 1.192 13.669 8.406 1.00 1.00 C ATOM 314 O GLU A 24 1.133 14.815 8.851 1.00 1.00 O ATOM 315 CB GLU A 24 -1.008 13.190 9.542 1.00 1.00 C ATOM 316 CG GLU A 24 -0.442 12.869 10.927 1.00 1.00 C ATOM 317 CD GLU A 24 -1.480 12.150 11.790 1.00 1.00 C ATOM 318 OE1 GLU A 24 -1.124 11.253 12.570 1.00 1.00 O ATOM 319 OE2 GLU A 24 -2.695 12.553 11.631 1.00 1.00 O ATOM 0 H GLU A 24 1.351 11.241 8.832 1.00 1.00 H new ATOM 0 HA GLU A 24 -0.561 12.851 7.486 1.00 1.00 H new ATOM 0 HB2 GLU A 24 -1.202 14.260 9.464 1.00 1.00 H new ATOM 0 HB3 GLU A 24 -1.963 12.682 9.409 1.00 1.00 H new ATOM 0 HG2 GLU A 24 0.446 12.246 10.825 1.00 1.00 H new ATOM 0 HG3 GLU A 24 -0.130 13.790 11.419 1.00 1.00 H new ATOM 325 N HIS A 25 2.276 13.125 7.875 1.00 1.00 N ATOM 326 CA HIS A 25 3.518 13.873 7.777 1.00 1.00 C ATOM 327 C HIS A 25 3.517 14.705 6.493 1.00 1.00 C ATOM 328 O HIS A 25 2.536 14.705 5.750 1.00 1.00 O ATOM 329 CB HIS A 25 4.725 12.938 7.876 1.00 1.00 C ATOM 330 CG HIS A 25 4.704 12.035 9.085 1.00 1.00 C ATOM 331 ND1 HIS A 25 4.134 10.773 9.069 1.00 1.00 N ATOM 332 CD2 HIS A 25 5.189 12.222 10.347 1.00 1.00 C ATOM 333 CE1 HIS A 25 4.275 10.235 10.272 1.00 1.00 C ATOM 334 NE2 HIS A 25 4.928 11.135 11.063 1.00 1.00 N ATOM 0 H HIS A 25 2.321 12.174 7.508 1.00 1.00 H new ATOM 0 HA HIS A 25 3.597 14.564 8.616 1.00 1.00 H new ATOM 0 HB2 HIS A 25 4.770 12.323 6.977 1.00 1.00 H new ATOM 0 HB3 HIS A 25 5.635 13.537 7.899 1.00 1.00 H new ATOM 0 HD2 HIS A 25 5.699 13.105 10.703 1.00 1.00 H new ATOM 0 HE1 HIS A 25 3.933 9.256 10.573 1.00 1.00 H new ATOM 0 HE2 HIS A 25 5.175 10.996 12.043 1.00 1.00 H new ATOM 341 N ASN A 26 4.626 15.395 6.272 1.00 1.00 N ATOM 342 CA ASN A 26 4.765 16.231 5.092 1.00 1.00 C ATOM 343 C ASN A 26 5.830 15.631 4.171 1.00 1.00 C ATOM 344 O ASN A 26 5.506 15.043 3.141 1.00 1.00 O ATOM 345 CB ASN A 26 5.207 17.646 5.466 1.00 1.00 C ATOM 346 CG ASN A 26 6.001 17.644 6.774 1.00 1.00 C ATOM 347 OD1 ASN A 26 5.558 17.150 7.798 1.00 1.00 O ATOM 348 ND2 ASN A 26 7.194 18.224 6.684 1.00 1.00 N ATOM 0 H ASN A 26 5.437 15.392 6.890 1.00 1.00 H new ATOM 0 HA ASN A 26 3.796 16.277 4.596 1.00 1.00 H new ATOM 0 HB2 ASN A 26 5.818 18.063 4.666 1.00 1.00 H new ATOM 0 HB3 ASN A 26 4.333 18.289 5.568 1.00 1.00 H new ATOM 0 HD21 ASN A 26 7.799 18.275 7.503 1.00 1.00 H new ATOM 0 HD22 ASN A 26 7.504 18.618 5.796 1.00 1.00 H new ATOM 354 N ASP A 27 7.081 15.801 4.576 1.00 1.00 N ATOM 355 CA ASP A 27 8.195 15.284 3.801 1.00 1.00 C ATOM 356 C ASP A 27 7.947 13.810 3.479 1.00 1.00 C ATOM 357 O ASP A 27 6.925 13.248 3.872 1.00 1.00 O ATOM 358 CB ASP A 27 9.504 15.382 4.587 1.00 1.00 C ATOM 359 CG ASP A 27 9.608 14.443 5.791 1.00 1.00 C ATOM 360 OD1 ASP A 27 10.141 13.329 5.687 1.00 1.00 O ATOM 361 OD2 ASP A 27 9.107 14.905 6.886 1.00 1.00 O ATOM 0 H ASP A 27 7.347 16.290 5.431 1.00 1.00 H new ATOM 0 HA ASP A 27 8.275 15.876 2.890 1.00 1.00 H new ATOM 0 HB2 ASP A 27 10.333 15.174 3.910 1.00 1.00 H new ATOM 0 HB3 ASP A 27 9.626 16.408 4.934 1.00 1.00 H new ATOM 366 N ARG A 28 8.898 13.224 2.767 1.00 1.00 N ATOM 367 CA ARG A 28 8.794 11.825 2.387 1.00 1.00 C ATOM 368 C ARG A 28 7.702 11.640 1.332 1.00 1.00 C ATOM 369 O ARG A 28 6.616 12.206 1.452 1.00 1.00 O ATOM 370 CB ARG A 28 8.476 10.947 3.599 1.00 1.00 C ATOM 371 CG ARG A 28 8.682 9.467 3.273 1.00 1.00 C ATOM 372 CD ARG A 28 10.169 9.138 3.126 1.00 1.00 C ATOM 373 NE ARG A 28 10.842 9.248 4.441 1.00 1.00 N ATOM 374 CZ ARG A 28 12.089 8.794 4.692 1.00 1.00 C ATOM 375 NH1 ARG A 28 12.809 8.194 3.720 1.00 1.00 N ATOM 376 NH2 ARG A 28 12.592 8.944 5.903 1.00 1.00 N ATOM 0 H ARG A 28 9.744 13.692 2.443 1.00 1.00 H new ATOM 0 HA ARG A 28 9.757 11.522 1.975 1.00 1.00 H new ATOM 0 HB2 ARG A 28 9.114 11.231 4.436 1.00 1.00 H new ATOM 0 HB3 ARG A 28 7.446 11.114 3.913 1.00 1.00 H new ATOM 0 HG2 ARG A 28 8.247 8.854 4.062 1.00 1.00 H new ATOM 0 HG3 ARG A 28 8.158 9.218 2.350 1.00 1.00 H new ATOM 0 HD2 ARG A 28 10.290 8.130 2.729 1.00 1.00 H new ATOM 0 HD3 ARG A 28 10.632 9.819 2.412 1.00 1.00 H new ATOM 0 HE ARG A 28 10.332 9.694 5.204 1.00 1.00 H new ATOM 0 HH11 ARG A 28 12.412 8.081 2.787 1.00 1.00 H new ATOM 0 HH12 ARG A 28 13.750 7.854 3.918 1.00 1.00 H new ATOM 0 HH21 ARG A 28 12.041 9.397 6.632 1.00 1.00 H new ATOM 0 HH22 ARG A 28 13.532 8.607 6.110 1.00 1.00 H new ATOM 385 N PRO A 29 8.036 10.826 0.295 1.00 1.00 N ATOM 386 CA PRO A 29 7.096 10.560 -0.781 1.00 1.00 C ATOM 387 C PRO A 29 6.003 9.591 -0.327 1.00 1.00 C ATOM 388 O PRO A 29 6.242 8.735 0.523 1.00 1.00 O ATOM 389 CB PRO A 29 7.943 10.010 -1.917 1.00 1.00 C ATOM 390 CG PRO A 29 9.246 9.554 -1.282 1.00 1.00 C ATOM 391 CD PRO A 29 9.313 10.140 0.119 1.00 1.00 C ATOM 0 HA PRO A 29 6.558 11.453 -1.100 1.00 1.00 H new ATOM 0 HB2 PRO A 29 7.439 9.181 -2.414 1.00 1.00 H new ATOM 0 HB3 PRO A 29 8.124 10.773 -2.674 1.00 1.00 H new ATOM 0 HG2 PRO A 29 9.291 8.466 -1.243 1.00 1.00 H new ATOM 0 HG3 PRO A 29 10.097 9.887 -1.876 1.00 1.00 H new ATOM 0 HD2 PRO A 29 9.450 9.360 0.868 1.00 1.00 H new ATOM 0 HD3 PRO A 29 10.151 10.830 0.220 1.00 1.00 H new ATOM 396 N LEU A 30 4.827 9.758 -0.914 1.00 1.00 N ATOM 397 CA LEU A 30 3.697 8.909 -0.580 1.00 1.00 C ATOM 398 C LEU A 30 3.746 7.641 -1.436 1.00 1.00 C ATOM 399 O LEU A 30 3.889 7.716 -2.655 1.00 1.00 O ATOM 400 CB LEU A 30 2.385 9.686 -0.708 1.00 1.00 C ATOM 401 CG LEU A 30 1.176 9.083 0.009 1.00 1.00 C ATOM 402 CD1 LEU A 30 1.349 9.149 1.527 1.00 1.00 C ATOM 403 CD2 LEU A 30 -0.122 9.753 -0.449 1.00 1.00 C ATOM 0 H LEU A 30 4.633 10.469 -1.619 1.00 1.00 H new ATOM 0 HA LEU A 30 3.754 8.594 0.462 1.00 1.00 H new ATOM 0 HB2 LEU A 30 2.544 10.694 -0.325 1.00 1.00 H new ATOM 0 HB3 LEU A 30 2.144 9.782 -1.767 1.00 1.00 H new ATOM 0 HG LEU A 30 1.109 8.029 -0.262 1.00 1.00 H new ATOM 0 HD11 LEU A 30 0.475 8.714 2.012 1.00 1.00 H new ATOM 0 HD12 LEU A 30 2.240 8.592 1.816 1.00 1.00 H new ATOM 0 HD13 LEU A 30 1.455 10.189 1.836 1.00 1.00 H new ATOM 0 HD21 LEU A 30 -0.967 9.306 0.076 1.00 1.00 H new ATOM 0 HD22 LEU A 30 -0.079 10.819 -0.226 1.00 1.00 H new ATOM 0 HD23 LEU A 30 -0.246 9.611 -1.523 1.00 1.00 H new ATOM 414 N LYS A 31 3.626 6.506 -0.764 1.00 1.00 N ATOM 415 CA LYS A 31 3.655 5.224 -1.447 1.00 1.00 C ATOM 416 C LYS A 31 2.288 4.552 -1.319 1.00 1.00 C ATOM 417 O LYS A 31 1.449 4.987 -0.531 1.00 1.00 O ATOM 418 CB LYS A 31 4.812 4.367 -0.929 1.00 1.00 C ATOM 419 CG LYS A 31 5.901 4.214 -1.993 1.00 1.00 C ATOM 420 CD LYS A 31 5.820 2.842 -2.666 1.00 1.00 C ATOM 421 CE LYS A 31 6.451 1.762 -1.784 1.00 1.00 C ATOM 422 NZ LYS A 31 6.040 0.415 -2.241 1.00 1.00 N ATOM 0 H LYS A 31 3.508 6.447 0.247 1.00 1.00 H new ATOM 0 HA LYS A 31 3.844 5.364 -2.511 1.00 1.00 H new ATOM 0 HB2 LYS A 31 5.235 4.823 -0.034 1.00 1.00 H new ATOM 0 HB3 LYS A 31 4.440 3.384 -0.640 1.00 1.00 H new ATOM 0 HG2 LYS A 31 5.795 4.998 -2.743 1.00 1.00 H new ATOM 0 HG3 LYS A 31 6.882 4.341 -1.536 1.00 1.00 H new ATOM 0 HD2 LYS A 31 4.778 2.591 -2.865 1.00 1.00 H new ATOM 0 HD3 LYS A 31 6.330 2.874 -3.629 1.00 1.00 H new ATOM 0 HE2 LYS A 31 7.537 1.847 -1.815 1.00 1.00 H new ATOM 0 HE3 LYS A 31 6.149 1.909 -0.747 1.00 1.00 H new ATOM 0 HZ1 LYS A 31 6.000 -0.231 -1.427 1.00 1.00 H new ATOM 0 HZ2 LYS A 31 5.101 0.470 -2.685 1.00 1.00 H new ATOM 0 HZ3 LYS A 31 6.729 0.058 -2.933 1.00 1.00 H new ATOM 431 N ILE A 32 2.104 3.503 -2.108 1.00 1.00 N ATOM 432 CA ILE A 32 0.851 2.766 -2.094 1.00 1.00 C ATOM 433 C ILE A 32 1.067 1.415 -1.410 1.00 1.00 C ATOM 434 O ILE A 32 2.202 0.968 -1.256 1.00 1.00 O ATOM 435 CB ILE A 32 0.278 2.655 -3.509 1.00 1.00 C ATOM 436 CG1 ILE A 32 0.568 1.279 -4.111 1.00 1.00 C ATOM 437 CG2 ILE A 32 0.792 3.789 -4.398 1.00 1.00 C ATOM 438 CD1 ILE A 32 -0.522 0.274 -3.729 1.00 1.00 C ATOM 0 H ILE A 32 2.802 3.146 -2.761 1.00 1.00 H new ATOM 0 HA ILE A 32 0.100 3.302 -1.513 1.00 1.00 H new ATOM 0 HB ILE A 32 -0.805 2.758 -3.449 1.00 1.00 H new ATOM 0 HG12 ILE A 32 0.631 1.358 -5.196 1.00 1.00 H new ATOM 0 HG13 ILE A 32 1.536 0.921 -3.761 1.00 1.00 H new ATOM 0 HG21 ILE A 32 0.370 3.687 -5.398 1.00 1.00 H new ATOM 0 HG22 ILE A 32 0.493 4.748 -3.974 1.00 1.00 H new ATOM 0 HG23 ILE A 32 1.879 3.741 -4.456 1.00 1.00 H new ATOM 0 HD11 ILE A 32 -0.293 -0.696 -4.169 1.00 1.00 H new ATOM 0 HD12 ILE A 32 -0.565 0.179 -2.644 1.00 1.00 H new ATOM 0 HD13 ILE A 32 -1.485 0.623 -4.101 1.00 1.00 H new ATOM 449 N LEU A 33 -0.041 0.803 -1.018 1.00 1.00 N ATOM 450 CA LEU A 33 0.014 -0.489 -0.355 1.00 1.00 C ATOM 451 C LEU A 33 -1.261 -1.275 -0.672 1.00 1.00 C ATOM 452 O LEU A 33 -2.363 -0.731 -0.600 1.00 1.00 O ATOM 453 CB LEU A 33 0.269 -0.311 1.144 1.00 1.00 C ATOM 454 CG LEU A 33 1.208 -1.332 1.789 1.00 1.00 C ATOM 455 CD1 LEU A 33 2.660 -1.076 1.383 1.00 1.00 C ATOM 456 CD2 LEU A 33 1.034 -1.352 3.309 1.00 1.00 C ATOM 0 H LEU A 33 -0.981 1.177 -1.147 1.00 1.00 H new ATOM 0 HA LEU A 33 0.853 -1.075 -0.731 1.00 1.00 H new ATOM 0 HB2 LEU A 33 0.680 0.685 1.307 1.00 1.00 H new ATOM 0 HB3 LEU A 33 -0.689 -0.349 1.663 1.00 1.00 H new ATOM 0 HG LEU A 33 0.941 -2.322 1.420 1.00 1.00 H new ATOM 0 HD11 LEU A 33 3.306 -1.816 1.856 1.00 1.00 H new ATOM 0 HD12 LEU A 33 2.754 -1.152 0.300 1.00 1.00 H new ATOM 0 HD13 LEU A 33 2.957 -0.078 1.704 1.00 1.00 H new ATOM 0 HD21 LEU A 33 1.713 -2.086 3.743 1.00 1.00 H new ATOM 0 HD22 LEU A 33 1.259 -0.365 3.714 1.00 1.00 H new ATOM 0 HD23 LEU A 33 0.006 -1.619 3.554 1.00 1.00 H new ATOM 467 N LYS A 34 -1.068 -2.539 -1.015 1.00 1.00 N ATOM 468 CA LYS A 34 -2.188 -3.404 -1.343 1.00 1.00 C ATOM 469 C LYS A 34 -1.658 -4.751 -1.839 1.00 1.00 C ATOM 470 O LYS A 34 -1.995 -5.797 -1.285 1.00 1.00 O ATOM 471 CB LYS A 34 -3.128 -2.713 -2.333 1.00 1.00 C ATOM 472 CG LYS A 34 -4.561 -2.680 -1.797 1.00 1.00 C ATOM 473 CD LYS A 34 -5.059 -4.093 -1.482 1.00 1.00 C ATOM 474 CE LYS A 34 -5.843 -4.675 -2.660 1.00 1.00 C ATOM 475 NZ LYS A 34 -4.932 -4.983 -3.786 1.00 1.00 N ATOM 0 H LYS A 34 -0.153 -2.985 -1.073 1.00 1.00 H new ATOM 0 HA LYS A 34 -2.788 -3.603 -0.455 1.00 1.00 H new ATOM 0 HB2 LYS A 34 -2.782 -1.696 -2.519 1.00 1.00 H new ATOM 0 HB3 LYS A 34 -3.105 -3.237 -3.288 1.00 1.00 H new ATOM 0 HG2 LYS A 34 -4.603 -2.066 -0.897 1.00 1.00 H new ATOM 0 HG3 LYS A 34 -5.218 -2.214 -2.532 1.00 1.00 H new ATOM 0 HD2 LYS A 34 -4.211 -4.738 -1.251 1.00 1.00 H new ATOM 0 HD3 LYS A 34 -5.693 -4.070 -0.595 1.00 1.00 H new ATOM 0 HE2 LYS A 34 -6.363 -5.580 -2.347 1.00 1.00 H new ATOM 0 HE3 LYS A 34 -6.605 -3.966 -2.984 1.00 1.00 H new ATOM 0 HZ1 LYS A 34 -5.283 -5.817 -4.298 1.00 1.00 H new ATOM 0 HZ2 LYS A 34 -4.893 -4.170 -4.433 1.00 1.00 H new ATOM 0 HZ3 LYS A 34 -3.979 -5.178 -3.418 1.00 1.00 H new ATOM 484 N PRO A 35 -0.816 -4.681 -2.905 1.00 1.00 N ATOM 485 CA PRO A 35 -0.236 -5.883 -3.482 1.00 1.00 C ATOM 486 C PRO A 35 0.881 -6.433 -2.592 1.00 1.00 C ATOM 487 O PRO A 35 2.014 -6.596 -3.041 1.00 1.00 O ATOM 488 CB PRO A 35 0.254 -5.461 -4.857 1.00 1.00 C ATOM 489 CG PRO A 35 0.352 -3.944 -4.819 1.00 1.00 C ATOM 490 CD PRO A 35 -0.394 -3.460 -3.586 1.00 1.00 C ATOM 0 HA PRO A 35 -0.953 -6.700 -3.563 1.00 1.00 H new ATOM 0 HB2 PRO A 35 1.222 -5.909 -5.081 1.00 1.00 H new ATOM 0 HB3 PRO A 35 -0.436 -5.788 -5.635 1.00 1.00 H new ATOM 0 HG2 PRO A 35 1.395 -3.630 -4.782 1.00 1.00 H new ATOM 0 HG3 PRO A 35 -0.080 -3.511 -5.721 1.00 1.00 H new ATOM 0 HD2 PRO A 35 0.248 -2.852 -2.948 1.00 1.00 H new ATOM 0 HD3 PRO A 35 -1.250 -2.842 -3.858 1.00 1.00 H new ATOM 495 N ARG A 36 0.520 -6.707 -1.346 1.00 1.00 N ATOM 496 CA ARG A 36 1.477 -7.236 -0.390 1.00 1.00 C ATOM 497 C ARG A 36 2.801 -6.475 -0.485 1.00 1.00 C ATOM 498 O ARG A 36 2.873 -5.428 -1.127 1.00 1.00 O ATOM 499 CB ARG A 36 1.734 -8.725 -0.634 1.00 1.00 C ATOM 500 CG ARG A 36 2.449 -8.946 -1.968 1.00 1.00 C ATOM 501 CD ARG A 36 3.040 -10.355 -2.046 1.00 1.00 C ATOM 502 NE ARG A 36 3.917 -10.601 -0.880 1.00 1.00 N ATOM 503 CZ ARG A 36 4.325 -11.825 -0.485 1.00 1.00 C ATOM 504 NH1 ARG A 36 3.938 -12.928 -1.160 1.00 1.00 N ATOM 505 NH2 ARG A 36 5.108 -11.929 0.573 1.00 1.00 N ATOM 0 H ARG A 36 -0.422 -6.572 -0.977 1.00 1.00 H new ATOM 0 HA ARG A 36 1.053 -7.110 0.606 1.00 1.00 H new ATOM 0 HB2 ARG A 36 2.337 -9.131 0.178 1.00 1.00 H new ATOM 0 HB3 ARG A 36 0.788 -9.266 -0.630 1.00 1.00 H new ATOM 0 HG2 ARG A 36 1.749 -8.796 -2.789 1.00 1.00 H new ATOM 0 HG3 ARG A 36 3.242 -8.208 -2.086 1.00 1.00 H new ATOM 0 HD2 ARG A 36 2.239 -11.094 -2.071 1.00 1.00 H new ATOM 0 HD3 ARG A 36 3.608 -10.469 -2.969 1.00 1.00 H new ATOM 0 HE ARG A 36 4.233 -9.795 -0.341 1.00 1.00 H new ATOM 0 HH11 ARG A 36 3.332 -12.840 -1.976 1.00 1.00 H new ATOM 0 HH12 ARG A 36 4.251 -13.849 -0.854 1.00 1.00 H new ATOM 0 HH21 ARG A 36 5.396 -11.091 1.079 1.00 1.00 H new ATOM 0 HH22 ARG A 36 5.425 -12.847 0.885 1.00 1.00 H new ATOM 514 N GLY A 37 3.814 -7.030 0.162 1.00 1.00 N ATOM 515 CA GLY A 37 5.131 -6.417 0.157 1.00 1.00 C ATOM 516 C GLY A 37 5.893 -6.763 -1.124 1.00 1.00 C ATOM 517 O GLY A 37 5.287 -7.102 -2.138 1.00 1.00 O ATOM 0 H GLY A 37 3.750 -7.898 0.694 1.00 1.00 H new ATOM 0 HA2 GLY A 37 5.033 -5.335 0.245 1.00 1.00 H new ATOM 0 HA3 GLY A 37 5.697 -6.757 1.024 1.00 1.00 H new ATOM 521 N ARG A 38 7.212 -6.665 -1.035 1.00 1.00 N ATOM 522 CA ARG A 38 8.062 -6.963 -2.175 1.00 1.00 C ATOM 523 C ARG A 38 9.032 -8.095 -1.830 1.00 1.00 C ATOM 524 O ARG A 38 10.097 -7.855 -1.264 1.00 1.00 O ATOM 525 CB ARG A 38 8.860 -5.730 -2.603 1.00 1.00 C ATOM 526 CG ARG A 38 9.536 -5.068 -1.401 1.00 1.00 C ATOM 527 CD ARG A 38 8.835 -3.759 -1.030 1.00 1.00 C ATOM 528 NE ARG A 38 9.837 -2.688 -0.831 1.00 1.00 N ATOM 529 CZ ARG A 38 9.578 -1.372 -0.987 1.00 1.00 C ATOM 530 NH1 ARG A 38 8.346 -0.953 -1.345 1.00 1.00 N ATOM 531 NH2 ARG A 38 10.549 -0.500 -0.783 1.00 1.00 N ATOM 0 H ARG A 38 7.712 -6.384 -0.192 1.00 1.00 H new ATOM 0 HA ARG A 38 7.418 -7.269 -2.999 1.00 1.00 H new ATOM 0 HB2 ARG A 38 9.614 -6.017 -3.336 1.00 1.00 H new ATOM 0 HB3 ARG A 38 8.197 -5.015 -3.091 1.00 1.00 H new ATOM 0 HG2 ARG A 38 9.519 -5.748 -0.549 1.00 1.00 H new ATOM 0 HG3 ARG A 38 10.583 -4.871 -1.631 1.00 1.00 H new ATOM 0 HD2 ARG A 38 8.138 -3.474 -1.818 1.00 1.00 H new ATOM 0 HD3 ARG A 38 8.250 -3.895 -0.120 1.00 1.00 H new ATOM 0 HE ARG A 38 10.782 -2.961 -0.559 1.00 1.00 H new ATOM 0 HH11 ARG A 38 7.601 -1.633 -1.500 1.00 1.00 H new ATOM 0 HH12 ARG A 38 8.160 0.043 -1.460 1.00 1.00 H new ATOM 0 HH21 ARG A 38 11.477 -0.824 -0.512 1.00 1.00 H new ATOM 0 HH22 ARG A 38 10.371 0.498 -0.896 1.00 1.00 H new ATOM 540 N PRO A 39 8.619 -9.338 -2.196 1.00 1.00 N ATOM 541 CA PRO A 39 9.439 -10.508 -1.933 1.00 1.00 C ATOM 542 C PRO A 39 10.620 -10.578 -2.901 1.00 1.00 C ATOM 543 O PRO A 39 10.560 -10.030 -4.001 1.00 1.00 O ATOM 544 CB PRO A 39 8.492 -11.690 -2.065 1.00 1.00 C ATOM 545 CG PRO A 39 7.294 -11.178 -2.848 1.00 1.00 C ATOM 546 CD PRO A 39 7.364 -9.661 -2.869 1.00 1.00 C ATOM 0 HA PRO A 39 9.895 -10.488 -0.943 1.00 1.00 H new ATOM 0 HB2 PRO A 39 8.972 -12.519 -2.584 1.00 1.00 H new ATOM 0 HB3 PRO A 39 8.189 -12.059 -1.085 1.00 1.00 H new ATOM 0 HG2 PRO A 39 7.304 -11.575 -3.863 1.00 1.00 H new ATOM 0 HG3 PRO A 39 6.365 -11.511 -2.385 1.00 1.00 H new ATOM 0 HD2 PRO A 39 7.352 -9.278 -3.890 1.00 1.00 H new ATOM 0 HD3 PRO A 39 6.512 -9.218 -2.353 1.00 1.00 H new ATOM 551 N PRO A 40 11.695 -11.276 -2.446 1.00 1.00 N ATOM 552 CA PRO A 40 12.891 -11.425 -3.261 1.00 1.00 C ATOM 553 C PRO A 40 12.664 -12.439 -4.384 1.00 1.00 C ATOM 554 O PRO A 40 11.901 -13.390 -4.224 1.00 1.00 O ATOM 555 CB PRO A 40 13.978 -11.850 -2.288 1.00 1.00 C ATOM 556 CG PRO A 40 13.257 -12.371 -1.056 1.00 1.00 C ATOM 557 CD PRO A 40 11.802 -11.939 -1.151 1.00 1.00 C ATOM 0 HA PRO A 40 13.171 -10.504 -3.772 1.00 1.00 H new ATOM 0 HB2 PRO A 40 14.612 -12.622 -2.724 1.00 1.00 H new ATOM 0 HB3 PRO A 40 14.625 -11.010 -2.035 1.00 1.00 H new ATOM 0 HG2 PRO A 40 13.330 -13.457 -1.001 1.00 1.00 H new ATOM 0 HG3 PRO A 40 13.715 -11.975 -0.150 1.00 1.00 H new ATOM 0 HD2 PRO A 40 11.130 -12.795 -1.088 1.00 1.00 H new ATOM 0 HD3 PRO A 40 11.536 -11.264 -0.338 1.00 1.00 H new ATOM 562 N THR A 41 13.343 -12.201 -5.497 1.00 1.00 N ATOM 563 CA THR A 41 13.226 -13.081 -6.647 1.00 1.00 C ATOM 564 C THR A 41 13.490 -14.531 -6.238 1.00 1.00 C ATOM 565 O THR A 41 14.630 -14.905 -5.965 1.00 1.00 O ATOM 566 CB THR A 41 14.179 -12.572 -7.731 1.00 1.00 C ATOM 567 OG1 THR A 41 15.392 -12.308 -7.030 1.00 1.00 O ATOM 568 CG2 THR A 41 13.763 -11.207 -8.282 1.00 1.00 C ATOM 0 H THR A 41 13.976 -11.412 -5.626 1.00 1.00 H new ATOM 0 HA THR A 41 12.214 -13.070 -7.052 1.00 1.00 H new ATOM 0 HB THR A 41 14.221 -13.295 -8.546 1.00 1.00 H new ATOM 0 HG1 THR A 41 15.581 -13.046 -6.414 1.00 1.00 H new ATOM 0 HG21 THR A 41 14.472 -10.892 -9.047 1.00 1.00 H new ATOM 0 HG22 THR A 41 12.767 -11.279 -8.718 1.00 1.00 H new ATOM 0 HG23 THR A 41 13.753 -10.476 -7.474 1.00 1.00 H new ATOM 576 N THR A 42 12.417 -15.309 -6.210 1.00 1.00 N ATOM 577 CA THR A 42 12.519 -16.711 -5.839 1.00 1.00 C ATOM 578 C THR A 42 11.868 -17.593 -6.906 1.00 1.00 C ATOM 579 O THR A 42 11.210 -18.581 -6.583 1.00 1.00 O ATOM 580 CB THR A 42 11.899 -16.878 -4.450 1.00 1.00 C ATOM 581 OG1 THR A 42 10.768 -16.012 -4.469 1.00 1.00 O ATOM 582 CG2 THR A 42 12.786 -16.308 -3.341 1.00 1.00 C ATOM 0 H THR A 42 11.474 -14.995 -6.438 1.00 1.00 H new ATOM 0 HA THR A 42 13.559 -17.033 -5.787 1.00 1.00 H new ATOM 0 HB THR A 42 11.714 -17.935 -4.260 1.00 1.00 H new ATOM 0 HG1 THR A 42 11.050 -15.101 -4.245 1.00 1.00 H new ATOM 0 HG21 THR A 42 12.300 -16.452 -2.376 1.00 1.00 H new ATOM 0 HG22 THR A 42 13.747 -16.822 -3.344 1.00 1.00 H new ATOM 0 HG23 THR A 42 12.944 -15.243 -3.512 1.00 1.00 H new TER 590 THR A 42 HETATM 591 ZN ZN A 43 3.617 9.441 7.568 1.00 1.00 ZN