USER MOD reduce.3.24.130724 H: found=0, std=0, add=409, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 409 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 1 MET N :NH3+ -166:sc= -2.91! (180deg=-1.35) USER MOD Set 1.2: A 2 LYS NZ :NH3+ -177:sc= -11.4! (180deg=-11.1!) USER MOD Single : A 1 MET CE :methyl 150:sc= -0.739 (180deg=-3.13!) USER MOD Single : A 18 ASN :FLIP amide:sc= -6.89! C(o=-7.8!,f=-6.9!) USER MOD Single : A 25 GLN : amide:sc= -1.15 K(o=-1.2,f=-2.1!) USER MOD Single : A 31 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0059) USER MOD Single : A 33 LYS NZ :NH3+ -148:sc= -2.39 (180deg=-2.9) USER MOD Single : A 36 GLN : amide:sc= -5.63! C(o=-5.6!,f=-5.2!) USER MOD Single : A 39 THR OG1 : rot 59:sc= -11! USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 SER OG : rot 74:sc= 0.519 USER MOD Single : A 53 THR OG1 : rot -94:sc= -3.15! USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 20.484 7.276 10.246 1.00 0.00 N ATOM 2 CA MET A 1 19.830 6.712 11.464 1.00 0.00 C ATOM 3 C MET A 1 18.391 6.351 11.165 1.00 0.00 C ATOM 4 O MET A 1 17.478 7.084 11.470 1.00 0.00 O ATOM 5 CB MET A 1 19.823 7.724 12.589 1.00 0.00 C ATOM 6 CG MET A 1 20.091 9.139 12.069 1.00 0.00 C ATOM 7 SD MET A 1 20.542 10.215 13.452 1.00 0.00 S ATOM 8 CE MET A 1 21.965 9.260 14.031 1.00 0.00 C ATOM 0 H1 MET A 1 21.515 7.299 10.384 1.00 0.00 H new ATOM 0 H2 MET A 1 20.258 6.681 9.424 1.00 0.00 H new ATOM 0 H3 MET A 1 20.136 8.242 10.081 1.00 0.00 H new ATOM 0 HA MET A 1 20.396 5.828 11.759 1.00 0.00 H new ATOM 0 HB2 MET A 1 18.859 7.698 13.098 1.00 0.00 H new ATOM 0 HB3 MET A 1 20.580 7.456 13.326 1.00 0.00 H new ATOM 0 HG2 MET A 1 20.894 9.121 11.332 1.00 0.00 H new ATOM 0 HG3 MET A 1 19.205 9.527 11.566 1.00 0.00 H new ATOM 0 HE1 MET A 1 22.693 9.932 14.486 1.00 0.00 H new ATOM 0 HE2 MET A 1 21.636 8.528 14.768 1.00 0.00 H new ATOM 0 HE3 MET A 1 22.425 8.745 13.188 1.00 0.00 H new ATOM 20 N LYS A 2 18.193 5.273 10.512 1.00 0.00 N ATOM 21 CA LYS A 2 16.811 4.917 10.106 1.00 0.00 C ATOM 22 C LYS A 2 16.717 3.447 9.697 1.00 0.00 C ATOM 23 O LYS A 2 17.665 2.866 9.208 1.00 0.00 O ATOM 24 CB LYS A 2 16.512 5.770 8.907 1.00 0.00 C ATOM 25 CG LYS A 2 15.380 6.735 9.226 1.00 0.00 C ATOM 26 CD LYS A 2 15.697 8.098 8.597 1.00 0.00 C ATOM 27 CE LYS A 2 16.655 8.892 9.498 1.00 0.00 C ATOM 28 NZ LYS A 2 18.057 8.687 9.053 1.00 0.00 N ATOM 0 H LYS A 2 18.918 4.612 10.234 1.00 0.00 H new ATOM 0 HA LYS A 2 16.114 5.076 10.929 1.00 0.00 H new ATOM 0 HB2 LYS A 2 17.403 6.325 8.614 1.00 0.00 H new ATOM 0 HB3 LYS A 2 16.237 5.140 8.061 1.00 0.00 H new ATOM 0 HG2 LYS A 2 14.437 6.351 8.838 1.00 0.00 H new ATOM 0 HG3 LYS A 2 15.263 6.836 10.305 1.00 0.00 H new ATOM 0 HD2 LYS A 2 16.145 7.957 7.614 1.00 0.00 H new ATOM 0 HD3 LYS A 2 14.775 8.661 8.449 1.00 0.00 H new ATOM 0 HE2 LYS A 2 16.405 9.952 9.463 1.00 0.00 H new ATOM 0 HE3 LYS A 2 16.543 8.572 10.534 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 18.702 9.186 9.698 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 18.278 7.671 9.060 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 18.173 9.060 8.089 1.00 0.00 H new ATOM 42 N VAL A 3 15.599 2.839 9.921 1.00 0.00 N ATOM 43 CA VAL A 3 15.438 1.405 9.587 1.00 0.00 C ATOM 44 C VAL A 3 13.958 1.137 9.397 1.00 0.00 C ATOM 45 O VAL A 3 13.533 0.476 8.469 1.00 0.00 O ATOM 46 CB VAL A 3 15.972 0.555 10.751 1.00 0.00 C ATOM 47 CG1 VAL A 3 14.912 0.384 11.847 1.00 0.00 C ATOM 48 CG2 VAL A 3 16.370 -0.824 10.220 1.00 0.00 C ATOM 0 H VAL A 3 14.774 3.280 10.328 1.00 0.00 H new ATOM 0 HA VAL A 3 15.988 1.153 8.680 1.00 0.00 H new ATOM 0 HB VAL A 3 16.834 1.064 11.183 1.00 0.00 H new ATOM 0 HG11 VAL A 3 15.320 -0.222 12.656 1.00 0.00 H new ATOM 0 HG12 VAL A 3 14.628 1.363 12.234 1.00 0.00 H new ATOM 0 HG13 VAL A 3 14.034 -0.110 11.430 1.00 0.00 H new ATOM 0 HG21 VAL A 3 16.750 -1.434 11.040 1.00 0.00 H new ATOM 0 HG22 VAL A 3 15.499 -1.310 9.780 1.00 0.00 H new ATOM 0 HG23 VAL A 3 17.145 -0.712 9.462 1.00 0.00 H new ATOM 58 N ARG A 4 13.171 1.657 10.298 1.00 0.00 N ATOM 59 CA ARG A 4 11.699 1.450 10.209 1.00 0.00 C ATOM 60 C ARG A 4 10.996 2.804 10.128 1.00 0.00 C ATOM 61 O ARG A 4 11.414 3.769 10.735 1.00 0.00 O ATOM 62 CB ARG A 4 11.210 0.688 11.444 1.00 0.00 C ATOM 63 CG ARG A 4 11.267 1.605 12.667 1.00 0.00 C ATOM 64 CD ARG A 4 10.578 0.921 13.849 1.00 0.00 C ATOM 65 NE ARG A 4 11.300 -0.338 14.184 1.00 0.00 N ATOM 66 CZ ARG A 4 12.164 -0.355 15.163 1.00 0.00 C ATOM 67 NH1 ARG A 4 11.757 -0.551 16.388 1.00 0.00 N ATOM 68 NH2 ARG A 4 13.432 -0.174 14.917 1.00 0.00 N ATOM 0 H ARG A 4 13.484 2.216 11.092 1.00 0.00 H new ATOM 0 HA ARG A 4 11.469 0.870 9.315 1.00 0.00 H new ATOM 0 HB2 ARG A 4 10.190 0.337 11.287 1.00 0.00 H new ATOM 0 HB3 ARG A 4 11.829 -0.194 11.609 1.00 0.00 H new ATOM 0 HG2 ARG A 4 12.303 1.831 12.917 1.00 0.00 H new ATOM 0 HG3 ARG A 4 10.778 2.554 12.447 1.00 0.00 H new ATOM 0 HD2 ARG A 4 10.567 1.587 14.712 1.00 0.00 H new ATOM 0 HD3 ARG A 4 9.539 0.702 13.601 1.00 0.00 H new ATOM 0 HE ARG A 4 11.119 -1.187 13.649 1.00 0.00 H new ATOM 0 HH11 ARG A 4 10.765 -0.691 16.580 1.00 0.00 H new ATOM 0 HH12 ARG A 4 12.431 -0.564 17.153 1.00 0.00 H new ATOM 0 HH21 ARG A 4 13.749 -0.019 13.960 1.00 0.00 H new ATOM 0 HH22 ARG A 4 14.107 -0.187 15.682 1.00 0.00 H new ATOM 82 N VAL A 5 9.933 2.881 9.380 1.00 0.00 N ATOM 83 CA VAL A 5 9.202 4.171 9.253 1.00 0.00 C ATOM 84 C VAL A 5 7.938 4.130 10.111 1.00 0.00 C ATOM 85 O VAL A 5 7.103 3.259 9.960 1.00 0.00 O ATOM 86 CB VAL A 5 8.819 4.392 7.790 1.00 0.00 C ATOM 87 CG1 VAL A 5 10.039 4.155 6.901 1.00 0.00 C ATOM 88 CG2 VAL A 5 7.709 3.411 7.403 1.00 0.00 C ATOM 0 H VAL A 5 9.538 2.105 8.850 1.00 0.00 H new ATOM 0 HA VAL A 5 9.841 4.987 9.591 1.00 0.00 H new ATOM 0 HB VAL A 5 8.467 5.415 7.657 1.00 0.00 H new ATOM 0 HG11 VAL A 5 9.765 4.313 5.858 1.00 0.00 H new ATOM 0 HG12 VAL A 5 10.831 4.851 7.177 1.00 0.00 H new ATOM 0 HG13 VAL A 5 10.392 3.132 7.033 1.00 0.00 H new ATOM 0 HG21 VAL A 5 7.434 3.566 6.360 1.00 0.00 H new ATOM 0 HG22 VAL A 5 8.064 2.389 7.536 1.00 0.00 H new ATOM 0 HG23 VAL A 5 6.838 3.578 8.037 1.00 0.00 H new ATOM 98 N ASP A 6 7.787 5.062 11.010 1.00 0.00 N ATOM 99 CA ASP A 6 6.573 5.071 11.872 1.00 0.00 C ATOM 100 C ASP A 6 5.501 5.953 11.230 1.00 0.00 C ATOM 101 O ASP A 6 5.630 7.160 11.166 1.00 0.00 O ATOM 102 CB ASP A 6 6.937 5.621 13.251 1.00 0.00 C ATOM 103 CG ASP A 6 5.870 5.202 14.265 1.00 0.00 C ATOM 104 OD1 ASP A 6 4.760 4.920 13.844 1.00 0.00 O ATOM 105 OD2 ASP A 6 6.181 5.170 15.443 1.00 0.00 O ATOM 0 H ASP A 6 8.451 5.817 11.185 1.00 0.00 H new ATOM 0 HA ASP A 6 6.189 4.056 11.977 1.00 0.00 H new ATOM 0 HB2 ASP A 6 7.913 5.246 13.558 1.00 0.00 H new ATOM 0 HB3 ASP A 6 7.011 6.708 13.213 1.00 0.00 H new ATOM 110 N ALA A 7 4.444 5.358 10.747 1.00 0.00 N ATOM 111 CA ALA A 7 3.362 6.152 10.103 1.00 0.00 C ATOM 112 C ALA A 7 2.447 6.734 11.177 1.00 0.00 C ATOM 113 O ALA A 7 2.366 7.932 11.361 1.00 0.00 O ATOM 114 CB ALA A 7 2.548 5.228 9.203 1.00 0.00 C ATOM 0 H ALA A 7 4.284 4.351 10.772 1.00 0.00 H new ATOM 0 HA ALA A 7 3.797 6.963 9.519 1.00 0.00 H new ATOM 0 HB1 ALA A 7 1.751 5.796 8.724 1.00 0.00 H new ATOM 0 HB2 ALA A 7 3.197 4.799 8.440 1.00 0.00 H new ATOM 0 HB3 ALA A 7 2.114 4.427 9.801 1.00 0.00 H new ATOM 120 N ASP A 8 1.758 5.888 11.885 1.00 0.00 N ATOM 121 CA ASP A 8 0.846 6.369 12.950 1.00 0.00 C ATOM 122 C ASP A 8 1.560 7.435 13.771 1.00 0.00 C ATOM 123 O ASP A 8 0.947 8.308 14.354 1.00 0.00 O ATOM 124 CB ASP A 8 0.476 5.199 13.857 1.00 0.00 C ATOM 125 CG ASP A 8 1.692 4.287 14.031 1.00 0.00 C ATOM 126 OD1 ASP A 8 1.855 3.387 13.222 1.00 0.00 O ATOM 127 OD2 ASP A 8 2.441 4.503 14.970 1.00 0.00 O ATOM 0 H ASP A 8 1.789 4.875 11.769 1.00 0.00 H new ATOM 0 HA ASP A 8 -0.056 6.789 12.505 1.00 0.00 H new ATOM 0 HB2 ASP A 8 0.142 5.568 14.827 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -0.354 4.639 13.426 1.00 0.00 H new ATOM 132 N ALA A 9 2.858 7.363 13.825 1.00 0.00 N ATOM 133 CA ALA A 9 3.628 8.359 14.609 1.00 0.00 C ATOM 134 C ALA A 9 3.779 9.651 13.803 1.00 0.00 C ATOM 135 O ALA A 9 3.640 10.738 14.328 1.00 0.00 O ATOM 136 CB ALA A 9 5.006 7.782 14.916 1.00 0.00 C ATOM 0 H ALA A 9 3.420 6.652 13.357 1.00 0.00 H new ATOM 0 HA ALA A 9 3.103 8.583 15.538 1.00 0.00 H new ATOM 0 HB1 ALA A 9 5.583 8.505 15.493 1.00 0.00 H new ATOM 0 HB2 ALA A 9 4.896 6.863 15.492 1.00 0.00 H new ATOM 0 HB3 ALA A 9 5.526 7.565 13.983 1.00 0.00 H new ATOM 142 N CYS A 10 4.065 9.545 12.533 1.00 0.00 N ATOM 143 CA CYS A 10 4.224 10.776 11.710 1.00 0.00 C ATOM 144 C CYS A 10 2.885 11.505 11.606 1.00 0.00 C ATOM 145 O CYS A 10 1.835 10.896 11.597 1.00 0.00 O ATOM 146 CB CYS A 10 4.711 10.413 10.311 1.00 0.00 C ATOM 147 SG CYS A 10 4.768 11.915 9.302 1.00 0.00 S ATOM 0 H CYS A 10 4.194 8.665 12.034 1.00 0.00 H new ATOM 0 HA CYS A 10 4.957 11.425 12.188 1.00 0.00 H new ATOM 0 HB2 CYS A 10 5.699 9.956 10.363 1.00 0.00 H new ATOM 0 HB3 CYS A 10 4.044 9.680 9.858 1.00 0.00 H new ATOM 152 N ILE A 11 2.912 12.809 11.526 1.00 0.00 N ATOM 153 CA ILE A 11 1.632 13.569 11.421 1.00 0.00 C ATOM 154 C ILE A 11 1.797 14.715 10.420 1.00 0.00 C ATOM 155 O ILE A 11 1.243 15.783 10.594 1.00 0.00 O ATOM 156 CB ILE A 11 1.258 14.145 12.791 1.00 0.00 C ATOM 157 CG1 ILE A 11 1.790 13.230 13.898 1.00 0.00 C ATOM 158 CG2 ILE A 11 -0.264 14.244 12.904 1.00 0.00 C ATOM 159 CD1 ILE A 11 1.211 13.669 15.244 1.00 0.00 C ATOM 0 H ILE A 11 3.759 13.378 11.529 1.00 0.00 H new ATOM 0 HA ILE A 11 0.844 12.897 11.082 1.00 0.00 H new ATOM 0 HB ILE A 11 1.699 15.136 12.897 1.00 0.00 H new ATOM 0 HG12 ILE A 11 1.516 12.195 13.692 1.00 0.00 H new ATOM 0 HG13 ILE A 11 2.879 13.272 13.927 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -0.531 14.654 13.878 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -0.645 14.897 12.119 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -0.702 13.252 12.795 1.00 0.00 H new ATOM 0 HD11 ILE A 11 1.589 13.018 16.032 1.00 0.00 H new ATOM 0 HD12 ILE A 11 1.507 14.698 15.449 1.00 0.00 H new ATOM 0 HD13 ILE A 11 0.123 13.604 15.211 1.00 0.00 H new ATOM 171 N GLY A 12 2.551 14.502 9.374 1.00 0.00 N ATOM 172 CA GLY A 12 2.755 15.578 8.361 1.00 0.00 C ATOM 173 C GLY A 12 2.945 16.912 9.082 1.00 0.00 C ATOM 174 O GLY A 12 2.164 17.830 8.921 1.00 0.00 O ATOM 0 H GLY A 12 3.036 13.626 9.177 1.00 0.00 H new ATOM 0 HA2 GLY A 12 3.627 15.355 7.746 1.00 0.00 H new ATOM 0 HA3 GLY A 12 1.897 15.631 7.691 1.00 0.00 H new ATOM 178 N CYS A 13 3.961 17.021 9.891 1.00 0.00 N ATOM 179 CA CYS A 13 4.179 18.290 10.634 1.00 0.00 C ATOM 180 C CYS A 13 5.172 19.187 9.880 1.00 0.00 C ATOM 181 O CYS A 13 4.933 20.365 9.703 1.00 0.00 O ATOM 182 CB CYS A 13 4.675 17.967 12.051 1.00 0.00 C ATOM 183 SG CYS A 13 6.454 17.639 12.053 1.00 0.00 S ATOM 0 H CYS A 13 4.647 16.288 10.069 1.00 0.00 H new ATOM 0 HA CYS A 13 3.240 18.838 10.712 1.00 0.00 H new ATOM 0 HB2 CYS A 13 4.454 18.801 12.717 1.00 0.00 H new ATOM 0 HB3 CYS A 13 4.141 17.100 12.439 1.00 0.00 H new ATOM 188 N GLY A 14 6.272 18.651 9.421 1.00 0.00 N ATOM 189 CA GLY A 14 7.243 19.494 8.669 1.00 0.00 C ATOM 190 C GLY A 14 8.534 19.646 9.463 1.00 0.00 C ATOM 191 O GLY A 14 9.114 20.712 9.528 1.00 0.00 O ATOM 0 H GLY A 14 6.538 17.673 9.534 1.00 0.00 H new ATOM 0 HA2 GLY A 14 7.455 19.041 7.700 1.00 0.00 H new ATOM 0 HA3 GLY A 14 6.810 20.475 8.475 1.00 0.00 H new ATOM 195 N VAL A 15 9.001 18.587 10.056 1.00 0.00 N ATOM 196 CA VAL A 15 10.269 18.675 10.831 1.00 0.00 C ATOM 197 C VAL A 15 11.383 17.947 10.054 1.00 0.00 C ATOM 198 O VAL A 15 12.535 17.963 10.443 1.00 0.00 O ATOM 199 CB VAL A 15 10.060 18.069 12.234 1.00 0.00 C ATOM 200 CG1 VAL A 15 11.270 17.226 12.662 1.00 0.00 C ATOM 201 CG2 VAL A 15 9.871 19.207 13.240 1.00 0.00 C ATOM 0 H VAL A 15 8.563 17.666 10.039 1.00 0.00 H new ATOM 0 HA VAL A 15 10.567 19.716 10.961 1.00 0.00 H new ATOM 0 HB VAL A 15 9.182 17.424 12.205 1.00 0.00 H new ATOM 0 HG11 VAL A 15 11.092 16.813 13.655 1.00 0.00 H new ATOM 0 HG12 VAL A 15 11.417 16.413 11.951 1.00 0.00 H new ATOM 0 HG13 VAL A 15 12.161 17.853 12.684 1.00 0.00 H new ATOM 0 HG21 VAL A 15 9.722 18.791 14.236 1.00 0.00 H new ATOM 0 HG22 VAL A 15 10.756 19.843 13.241 1.00 0.00 H new ATOM 0 HG23 VAL A 15 9.000 19.799 12.960 1.00 0.00 H new ATOM 211 N CYS A 16 11.048 17.314 8.959 1.00 0.00 N ATOM 212 CA CYS A 16 12.088 16.594 8.161 1.00 0.00 C ATOM 213 C CYS A 16 12.421 17.401 6.904 1.00 0.00 C ATOM 214 O CYS A 16 13.582 17.635 6.592 1.00 0.00 O ATOM 215 CB CYS A 16 11.568 15.203 7.756 1.00 0.00 C ATOM 216 SG CYS A 16 9.847 15.294 7.206 1.00 0.00 S ATOM 0 H CYS A 16 10.101 17.264 8.583 1.00 0.00 H new ATOM 0 HA CYS A 16 12.986 16.478 8.768 1.00 0.00 H new ATOM 0 HB2 CYS A 16 12.188 14.796 6.957 1.00 0.00 H new ATOM 0 HB3 CYS A 16 11.648 14.520 8.601 1.00 0.00 H new ATOM 221 N GLU A 17 11.420 17.825 6.178 1.00 0.00 N ATOM 222 CA GLU A 17 11.679 18.615 4.943 1.00 0.00 C ATOM 223 C GLU A 17 12.671 19.728 5.270 1.00 0.00 C ATOM 224 O GLU A 17 13.610 19.974 4.539 1.00 0.00 O ATOM 225 CB GLU A 17 10.369 19.226 4.433 1.00 0.00 C ATOM 226 CG GLU A 17 9.445 19.533 5.613 1.00 0.00 C ATOM 227 CD GLU A 17 8.748 20.875 5.381 1.00 0.00 C ATOM 228 OE1 GLU A 17 8.573 21.238 4.230 1.00 0.00 O ATOM 229 OE2 GLU A 17 8.400 21.516 6.359 1.00 0.00 O ATOM 0 H GLU A 17 10.436 17.658 6.388 1.00 0.00 H new ATOM 0 HA GLU A 17 12.091 17.966 4.170 1.00 0.00 H new ATOM 0 HB2 GLU A 17 10.576 20.139 3.875 1.00 0.00 H new ATOM 0 HB3 GLU A 17 9.879 18.536 3.746 1.00 0.00 H new ATOM 0 HG2 GLU A 17 8.704 18.741 5.724 1.00 0.00 H new ATOM 0 HG3 GLU A 17 10.019 19.565 6.539 1.00 0.00 H new ATOM 236 N ASN A 18 12.479 20.394 6.376 1.00 0.00 N ATOM 237 CA ASN A 18 13.420 21.478 6.761 1.00 0.00 C ATOM 238 C ASN A 18 14.785 20.857 7.049 1.00 0.00 C ATOM 239 O ASN A 18 15.811 21.343 6.615 1.00 0.00 O ATOM 240 CB ASN A 18 12.901 22.181 8.020 1.00 0.00 C ATOM 241 CG ASN A 18 13.124 21.293 9.245 1.00 0.00 C ATOM 242 OD1 ASN A 18 12.134 20.593 9.730 1.00 0.00 O flip ATOM 243 ND2 ASN A 18 14.217 21.234 9.770 1.00 0.00 N flip ATOM 0 H ASN A 18 11.711 20.233 7.028 1.00 0.00 H new ATOM 0 HA ASN A 18 13.504 22.206 5.954 1.00 0.00 H new ATOM 0 HB2 ASN A 18 13.415 23.133 8.153 1.00 0.00 H new ATOM 0 HB3 ASN A 18 11.840 22.404 7.911 1.00 0.00 H new ATOM 0 HD21 ASN A 18 14.993 21.779 9.395 1.00 0.00 H new ATOM 0 HD22 ASN A 18 14.359 20.639 10.586 1.00 0.00 H new ATOM 250 N LEU A 19 14.795 19.780 7.782 1.00 0.00 N ATOM 251 CA LEU A 19 16.073 19.107 8.112 1.00 0.00 C ATOM 252 C LEU A 19 16.925 18.942 6.860 1.00 0.00 C ATOM 253 O LEU A 19 17.839 19.702 6.607 1.00 0.00 O ATOM 254 CB LEU A 19 15.785 17.730 8.672 1.00 0.00 C ATOM 255 CG LEU A 19 15.626 17.779 10.190 1.00 0.00 C ATOM 256 CD1 LEU A 19 15.836 16.374 10.729 1.00 0.00 C ATOM 257 CD2 LEU A 19 16.670 18.698 10.828 1.00 0.00 C ATOM 0 H LEU A 19 13.962 19.336 8.169 1.00 0.00 H new ATOM 0 HA LEU A 19 16.607 19.716 8.842 1.00 0.00 H new ATOM 0 HB2 LEU A 19 14.876 17.333 8.220 1.00 0.00 H new ATOM 0 HB3 LEU A 19 16.595 17.050 8.409 1.00 0.00 H new ATOM 0 HG LEU A 19 14.634 18.161 10.429 1.00 0.00 H new ATOM 0 HD11 LEU A 19 15.728 16.380 11.814 1.00 0.00 H new ATOM 0 HD12 LEU A 19 15.095 15.703 10.294 1.00 0.00 H new ATOM 0 HD13 LEU A 19 16.836 16.029 10.466 1.00 0.00 H new ATOM 0 HD21 LEU A 19 16.531 18.712 11.909 1.00 0.00 H new ATOM 0 HD22 LEU A 19 17.669 18.330 10.596 1.00 0.00 H new ATOM 0 HD23 LEU A 19 16.555 19.708 10.434 1.00 0.00 H new ATOM 269 N CYS A 20 16.654 17.922 6.094 1.00 0.00 N ATOM 270 CA CYS A 20 17.452 17.658 4.896 1.00 0.00 C ATOM 271 C CYS A 20 16.598 16.859 3.886 1.00 0.00 C ATOM 272 O CYS A 20 15.826 15.999 4.262 1.00 0.00 O ATOM 273 CB CYS A 20 18.671 16.841 5.310 1.00 0.00 C ATOM 274 SG CYS A 20 20.161 17.869 5.291 1.00 0.00 S ATOM 0 H CYS A 20 15.898 17.258 6.262 1.00 0.00 H new ATOM 0 HA CYS A 20 17.771 18.590 4.430 1.00 0.00 H new ATOM 0 HB2 CYS A 20 18.519 16.430 6.308 1.00 0.00 H new ATOM 0 HB3 CYS A 20 18.797 15.996 4.633 1.00 0.00 H new ATOM 279 N PRO A 21 16.781 17.176 2.642 1.00 0.00 N ATOM 280 CA PRO A 21 16.080 16.535 1.500 1.00 0.00 C ATOM 281 C PRO A 21 16.553 15.091 1.266 1.00 0.00 C ATOM 282 O PRO A 21 15.934 14.341 0.539 1.00 0.00 O ATOM 283 CB PRO A 21 16.512 17.399 0.312 1.00 0.00 C ATOM 284 CG PRO A 21 17.836 18.065 0.751 1.00 0.00 C ATOM 285 CD PRO A 21 17.727 18.216 2.258 1.00 0.00 C ATOM 0 HA PRO A 21 15.004 16.478 1.661 1.00 0.00 H new ATOM 0 HB2 PRO A 21 16.654 16.794 -0.583 1.00 0.00 H new ATOM 0 HB3 PRO A 21 15.756 18.147 0.074 1.00 0.00 H new ATOM 0 HG2 PRO A 21 18.695 17.451 0.478 1.00 0.00 H new ATOM 0 HG3 PRO A 21 17.969 19.033 0.267 1.00 0.00 H new ATOM 0 HD2 PRO A 21 18.692 18.079 2.745 1.00 0.00 H new ATOM 0 HD3 PRO A 21 17.368 19.207 2.536 1.00 0.00 H new ATOM 293 N ASP A 22 17.662 14.713 1.835 1.00 0.00 N ATOM 294 CA ASP A 22 18.193 13.337 1.598 1.00 0.00 C ATOM 295 C ASP A 22 17.300 12.268 2.221 1.00 0.00 C ATOM 296 O ASP A 22 16.867 11.347 1.560 1.00 0.00 O ATOM 297 CB ASP A 22 19.596 13.234 2.188 1.00 0.00 C ATOM 298 CG ASP A 22 20.631 13.367 1.069 1.00 0.00 C ATOM 299 OD1 ASP A 22 20.451 12.730 0.044 1.00 0.00 O ATOM 300 OD2 ASP A 22 21.585 14.103 1.255 1.00 0.00 O ATOM 0 H ASP A 22 18.226 15.295 2.454 1.00 0.00 H new ATOM 0 HA ASP A 22 18.217 13.164 0.522 1.00 0.00 H new ATOM 0 HB2 ASP A 22 19.747 14.016 2.933 1.00 0.00 H new ATOM 0 HB3 ASP A 22 19.718 12.279 2.699 1.00 0.00 H new ATOM 305 N VAL A 23 17.070 12.348 3.489 1.00 0.00 N ATOM 306 CA VAL A 23 16.258 11.307 4.166 1.00 0.00 C ATOM 307 C VAL A 23 15.047 11.926 4.843 1.00 0.00 C ATOM 308 O VAL A 23 14.031 11.286 5.026 1.00 0.00 O ATOM 309 CB VAL A 23 17.163 10.682 5.199 1.00 0.00 C ATOM 310 CG1 VAL A 23 17.718 11.806 6.034 1.00 0.00 C ATOM 311 CG2 VAL A 23 16.411 9.674 6.083 1.00 0.00 C ATOM 0 H VAL A 23 17.410 13.094 4.095 1.00 0.00 H new ATOM 0 HA VAL A 23 15.887 10.571 3.452 1.00 0.00 H new ATOM 0 HB VAL A 23 17.960 10.124 4.707 1.00 0.00 H new ATOM 0 HG11 VAL A 23 18.381 11.399 6.798 1.00 0.00 H new ATOM 0 HG12 VAL A 23 18.276 12.491 5.396 1.00 0.00 H new ATOM 0 HG13 VAL A 23 16.899 12.342 6.513 1.00 0.00 H new ATOM 0 HG21 VAL A 23 17.098 9.247 6.813 1.00 0.00 H new ATOM 0 HG22 VAL A 23 15.598 10.181 6.603 1.00 0.00 H new ATOM 0 HG23 VAL A 23 16.002 8.878 5.460 1.00 0.00 H new ATOM 321 N PHE A 24 15.142 13.160 5.223 1.00 0.00 N ATOM 322 CA PHE A 24 13.990 13.802 5.894 1.00 0.00 C ATOM 323 C PHE A 24 13.152 14.559 4.859 1.00 0.00 C ATOM 324 O PHE A 24 12.815 15.709 5.043 1.00 0.00 O ATOM 325 CB PHE A 24 14.489 14.777 6.963 1.00 0.00 C ATOM 326 CG PHE A 24 15.853 14.378 7.468 1.00 0.00 C ATOM 327 CD1 PHE A 24 17.008 14.821 6.811 1.00 0.00 C ATOM 328 CD2 PHE A 24 15.979 13.601 8.630 1.00 0.00 C ATOM 329 CE1 PHE A 24 18.249 14.490 7.304 1.00 0.00 C ATOM 330 CE2 PHE A 24 17.228 13.285 9.113 1.00 0.00 C ATOM 331 CZ PHE A 24 18.362 13.733 8.446 1.00 0.00 C ATOM 0 H PHE A 24 15.964 13.751 5.099 1.00 0.00 H new ATOM 0 HA PHE A 24 13.377 13.035 6.368 1.00 0.00 H new ATOM 0 HB2 PHE A 24 14.531 15.785 6.549 1.00 0.00 H new ATOM 0 HB3 PHE A 24 13.784 14.803 7.794 1.00 0.00 H new ATOM 0 HD1 PHE A 24 16.924 15.422 5.918 1.00 0.00 H new ATOM 0 HD2 PHE A 24 15.096 13.251 9.145 1.00 0.00 H new ATOM 0 HE1 PHE A 24 19.138 14.826 6.792 1.00 0.00 H new ATOM 0 HE2 PHE A 24 17.327 12.690 10.009 1.00 0.00 H new ATOM 0 HZ PHE A 24 19.341 13.484 8.828 1.00 0.00 H new ATOM 341 N GLN A 25 12.817 13.928 3.768 1.00 0.00 N ATOM 342 CA GLN A 25 12.007 14.627 2.730 1.00 0.00 C ATOM 343 C GLN A 25 11.159 13.620 1.950 1.00 0.00 C ATOM 344 O GLN A 25 11.608 13.032 0.987 1.00 0.00 O ATOM 345 CB GLN A 25 12.947 15.344 1.768 1.00 0.00 C ATOM 346 CG GLN A 25 12.715 16.854 1.862 1.00 0.00 C ATOM 347 CD GLN A 25 12.872 17.483 0.475 1.00 0.00 C ATOM 348 OE1 GLN A 25 12.538 16.875 -0.522 1.00 0.00 O ATOM 349 NE2 GLN A 25 13.371 18.684 0.370 1.00 0.00 N ATOM 0 H GLN A 25 13.067 12.963 3.550 1.00 0.00 H new ATOM 0 HA GLN A 25 11.345 15.344 3.216 1.00 0.00 H new ATOM 0 HB2 GLN A 25 13.983 15.108 2.011 1.00 0.00 H new ATOM 0 HB3 GLN A 25 12.773 15.001 0.748 1.00 0.00 H new ATOM 0 HG2 GLN A 25 11.718 17.056 2.253 1.00 0.00 H new ATOM 0 HG3 GLN A 25 13.427 17.299 2.557 1.00 0.00 H new ATOM 0 HE21 GLN A 25 13.652 19.195 1.207 1.00 0.00 H new ATOM 0 HE22 GLN A 25 13.481 19.112 -0.549 1.00 0.00 H new ATOM 358 N LEU A 26 9.932 13.424 2.350 1.00 0.00 N ATOM 359 CA LEU A 26 9.057 12.465 1.625 1.00 0.00 C ATOM 360 C LEU A 26 7.694 13.118 1.375 1.00 0.00 C ATOM 361 O LEU A 26 7.478 13.747 0.359 1.00 0.00 O ATOM 362 CB LEU A 26 8.883 11.202 2.467 1.00 0.00 C ATOM 363 CG LEU A 26 7.913 10.253 1.770 1.00 0.00 C ATOM 364 CD1 LEU A 26 8.402 9.975 0.347 1.00 0.00 C ATOM 365 CD2 LEU A 26 7.847 8.943 2.553 1.00 0.00 C ATOM 0 H LEU A 26 9.499 13.888 3.149 1.00 0.00 H new ATOM 0 HA LEU A 26 9.510 12.198 0.670 1.00 0.00 H new ATOM 0 HB2 LEU A 26 9.846 10.713 2.611 1.00 0.00 H new ATOM 0 HB3 LEU A 26 8.506 11.461 3.456 1.00 0.00 H new ATOM 0 HG LEU A 26 6.923 10.706 1.727 1.00 0.00 H new ATOM 0 HD11 LEU A 26 7.708 9.297 -0.150 1.00 0.00 H new ATOM 0 HD12 LEU A 26 8.455 10.911 -0.209 1.00 0.00 H new ATOM 0 HD13 LEU A 26 9.391 9.519 0.385 1.00 0.00 H new ATOM 0 HD21 LEU A 26 7.155 8.259 2.061 1.00 0.00 H new ATOM 0 HD22 LEU A 26 8.838 8.491 2.591 1.00 0.00 H new ATOM 0 HD23 LEU A 26 7.500 9.142 3.567 1.00 0.00 H new ATOM 377 N GLY A 27 6.780 12.984 2.300 1.00 0.00 N ATOM 378 CA GLY A 27 5.435 13.603 2.128 1.00 0.00 C ATOM 379 C GLY A 27 4.966 13.447 0.680 1.00 0.00 C ATOM 380 O GLY A 27 4.371 14.342 0.113 1.00 0.00 O ATOM 0 H GLY A 27 6.909 12.470 3.171 1.00 0.00 H new ATOM 0 HA2 GLY A 27 4.720 13.132 2.803 1.00 0.00 H new ATOM 0 HA3 GLY A 27 5.476 14.659 2.394 1.00 0.00 H new ATOM 384 N ASP A 28 5.222 12.320 0.076 1.00 0.00 N ATOM 385 CA ASP A 28 4.780 12.118 -1.333 1.00 0.00 C ATOM 386 C ASP A 28 3.265 12.315 -1.415 1.00 0.00 C ATOM 387 O ASP A 28 2.787 13.359 -1.807 1.00 0.00 O ATOM 388 CB ASP A 28 5.141 10.701 -1.787 1.00 0.00 C ATOM 389 CG ASP A 28 5.978 10.771 -3.065 1.00 0.00 C ATOM 390 OD1 ASP A 28 7.165 11.029 -2.959 1.00 0.00 O ATOM 391 OD2 ASP A 28 5.417 10.564 -4.129 1.00 0.00 O ATOM 0 H ASP A 28 5.716 11.532 0.495 1.00 0.00 H new ATOM 0 HA ASP A 28 5.279 12.838 -1.981 1.00 0.00 H new ATOM 0 HB2 ASP A 28 5.698 10.188 -1.003 1.00 0.00 H new ATOM 0 HB3 ASP A 28 4.234 10.123 -1.965 1.00 0.00 H new ATOM 396 N ASP A 29 2.508 11.319 -1.045 1.00 0.00 N ATOM 397 CA ASP A 29 1.032 11.448 -1.097 1.00 0.00 C ATOM 398 C ASP A 29 0.557 12.298 0.082 1.00 0.00 C ATOM 399 O ASP A 29 -0.538 12.823 0.083 1.00 0.00 O ATOM 400 CB ASP A 29 0.395 10.059 -1.016 1.00 0.00 C ATOM 401 CG ASP A 29 -0.138 9.662 -2.394 1.00 0.00 C ATOM 402 OD1 ASP A 29 -0.911 10.424 -2.951 1.00 0.00 O ATOM 403 OD2 ASP A 29 0.235 8.602 -2.869 1.00 0.00 O ATOM 0 H ASP A 29 2.853 10.420 -0.708 1.00 0.00 H new ATOM 0 HA ASP A 29 0.740 11.926 -2.032 1.00 0.00 H new ATOM 0 HB2 ASP A 29 1.129 9.330 -0.674 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -0.416 10.061 -0.287 1.00 0.00 H new ATOM 408 N GLY A 30 1.377 12.432 1.090 1.00 0.00 N ATOM 409 CA GLY A 30 0.981 13.243 2.275 1.00 0.00 C ATOM 410 C GLY A 30 1.674 12.687 3.520 1.00 0.00 C ATOM 411 O GLY A 30 1.952 13.403 4.461 1.00 0.00 O ATOM 0 H GLY A 30 2.306 12.013 1.143 1.00 0.00 H new ATOM 0 HA2 GLY A 30 1.258 14.286 2.125 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -0.101 13.216 2.404 1.00 0.00 H new ATOM 415 N LYS A 31 1.958 11.413 3.530 1.00 0.00 N ATOM 416 CA LYS A 31 2.637 10.808 4.711 1.00 0.00 C ATOM 417 C LYS A 31 4.108 11.227 4.720 1.00 0.00 C ATOM 418 O LYS A 31 4.815 11.068 3.745 1.00 0.00 O ATOM 419 CB LYS A 31 2.541 9.281 4.633 1.00 0.00 C ATOM 420 CG LYS A 31 3.122 8.797 3.302 1.00 0.00 C ATOM 421 CD LYS A 31 4.585 8.394 3.497 1.00 0.00 C ATOM 422 CE LYS A 31 4.751 6.908 3.171 1.00 0.00 C ATOM 423 NZ LYS A 31 4.687 6.714 1.695 1.00 0.00 N ATOM 0 H LYS A 31 1.749 10.765 2.771 1.00 0.00 H new ATOM 0 HA LYS A 31 2.153 11.154 5.624 1.00 0.00 H new ATOM 0 HB2 LYS A 31 3.083 8.830 5.464 1.00 0.00 H new ATOM 0 HB3 LYS A 31 1.501 8.967 4.723 1.00 0.00 H new ATOM 0 HG2 LYS A 31 2.547 7.949 2.930 1.00 0.00 H new ATOM 0 HG3 LYS A 31 3.048 9.586 2.553 1.00 0.00 H new ATOM 0 HD2 LYS A 31 5.228 8.993 2.852 1.00 0.00 H new ATOM 0 HD3 LYS A 31 4.894 8.589 4.524 1.00 0.00 H new ATOM 0 HE2 LYS A 31 5.704 6.544 3.555 1.00 0.00 H new ATOM 0 HE3 LYS A 31 3.968 6.328 3.659 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 4.884 5.719 1.467 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 3.738 6.967 1.352 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 5.394 7.321 1.234 1.00 0.00 H new ATOM 437 N ALA A 32 4.573 11.763 5.814 1.00 0.00 N ATOM 438 CA ALA A 32 5.997 12.194 5.883 1.00 0.00 C ATOM 439 C ALA A 32 6.818 11.133 6.618 1.00 0.00 C ATOM 440 O ALA A 32 7.021 11.210 7.813 1.00 0.00 O ATOM 441 CB ALA A 32 6.093 13.523 6.634 1.00 0.00 C ATOM 0 H ALA A 32 4.029 11.921 6.662 1.00 0.00 H new ATOM 0 HA ALA A 32 6.386 12.319 4.873 1.00 0.00 H new ATOM 0 HB1 ALA A 32 7.135 13.838 6.684 1.00 0.00 H new ATOM 0 HB2 ALA A 32 5.510 14.280 6.110 1.00 0.00 H new ATOM 0 HB3 ALA A 32 5.702 13.399 7.644 1.00 0.00 H new ATOM 447 N LYS A 33 7.295 10.146 5.913 1.00 0.00 N ATOM 448 CA LYS A 33 8.108 9.086 6.572 1.00 0.00 C ATOM 449 C LYS A 33 9.577 9.281 6.201 1.00 0.00 C ATOM 450 O LYS A 33 10.025 10.387 5.970 1.00 0.00 O ATOM 451 CB LYS A 33 7.640 7.710 6.094 1.00 0.00 C ATOM 452 CG LYS A 33 6.119 7.612 6.231 1.00 0.00 C ATOM 453 CD LYS A 33 5.767 6.848 7.508 1.00 0.00 C ATOM 454 CE LYS A 33 5.177 5.485 7.140 1.00 0.00 C ATOM 455 NZ LYS A 33 3.892 5.680 6.412 1.00 0.00 N ATOM 0 H LYS A 33 7.157 10.027 4.909 1.00 0.00 H new ATOM 0 HA LYS A 33 7.989 9.151 7.654 1.00 0.00 H new ATOM 0 HB2 LYS A 33 7.933 7.555 5.056 1.00 0.00 H new ATOM 0 HB3 LYS A 33 8.120 6.927 6.681 1.00 0.00 H new ATOM 0 HG2 LYS A 33 5.681 8.610 6.260 1.00 0.00 H new ATOM 0 HG3 LYS A 33 5.698 7.104 5.363 1.00 0.00 H new ATOM 0 HD2 LYS A 33 6.657 6.717 8.123 1.00 0.00 H new ATOM 0 HD3 LYS A 33 5.051 7.418 8.100 1.00 0.00 H new ATOM 0 HE2 LYS A 33 5.879 4.929 6.518 1.00 0.00 H new ATOM 0 HE3 LYS A 33 5.011 4.894 8.040 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 3.249 4.891 6.625 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 3.455 6.574 6.713 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 4.074 5.711 5.389 1.00 0.00 H new ATOM 469 N VAL A 34 10.332 8.220 6.130 1.00 0.00 N ATOM 470 CA VAL A 34 11.768 8.362 5.764 1.00 0.00 C ATOM 471 C VAL A 34 11.950 8.069 4.279 1.00 0.00 C ATOM 472 O VAL A 34 11.375 7.144 3.740 1.00 0.00 O ATOM 473 CB VAL A 34 12.624 7.387 6.564 1.00 0.00 C ATOM 474 CG1 VAL A 34 12.371 5.967 6.094 1.00 0.00 C ATOM 475 CG2 VAL A 34 14.083 7.708 6.314 1.00 0.00 C ATOM 0 H VAL A 34 10.019 7.266 6.309 1.00 0.00 H new ATOM 0 HA VAL A 34 12.080 9.382 5.988 1.00 0.00 H new ATOM 0 HB VAL A 34 12.376 7.476 7.622 1.00 0.00 H new ATOM 0 HG11 VAL A 34 12.987 5.277 6.671 1.00 0.00 H new ATOM 0 HG12 VAL A 34 11.319 5.719 6.235 1.00 0.00 H new ATOM 0 HG13 VAL A 34 12.625 5.883 5.037 1.00 0.00 H new ATOM 0 HG21 VAL A 34 14.709 7.018 6.880 1.00 0.00 H new ATOM 0 HG22 VAL A 34 14.301 7.607 5.251 1.00 0.00 H new ATOM 0 HG23 VAL A 34 14.290 8.730 6.631 1.00 0.00 H new ATOM 485 N LEU A 35 12.758 8.842 3.617 1.00 0.00 N ATOM 486 CA LEU A 35 13.008 8.625 2.191 1.00 0.00 C ATOM 487 C LEU A 35 14.348 7.913 2.098 1.00 0.00 C ATOM 488 O LEU A 35 14.582 7.072 1.253 1.00 0.00 O ATOM 489 CB LEU A 35 13.042 10.014 1.574 1.00 0.00 C ATOM 490 CG LEU A 35 14.448 10.400 1.161 1.00 0.00 C ATOM 491 CD1 LEU A 35 14.849 9.606 -0.077 1.00 0.00 C ATOM 492 CD2 LEU A 35 14.480 11.899 0.876 1.00 0.00 C ATOM 0 H LEU A 35 13.262 9.630 4.024 1.00 0.00 H new ATOM 0 HA LEU A 35 12.262 8.021 1.675 1.00 0.00 H new ATOM 0 HB2 LEU A 35 12.384 10.044 0.705 1.00 0.00 H new ATOM 0 HB3 LEU A 35 12.658 10.741 2.290 1.00 0.00 H new ATOM 0 HG LEU A 35 15.155 10.173 1.959 1.00 0.00 H new ATOM 0 HD11 LEU A 35 15.860 9.883 -0.375 1.00 0.00 H new ATOM 0 HD12 LEU A 35 14.816 8.540 0.148 1.00 0.00 H new ATOM 0 HD13 LEU A 35 14.158 9.827 -0.890 1.00 0.00 H new ATOM 0 HD21 LEU A 35 15.487 12.191 0.577 1.00 0.00 H new ATOM 0 HD22 LEU A 35 13.781 12.132 0.072 1.00 0.00 H new ATOM 0 HD23 LEU A 35 14.195 12.446 1.774 1.00 0.00 H new ATOM 504 N GLN A 36 15.216 8.252 3.005 1.00 0.00 N ATOM 505 CA GLN A 36 16.561 7.601 3.037 1.00 0.00 C ATOM 506 C GLN A 36 16.681 6.759 4.315 1.00 0.00 C ATOM 507 O GLN A 36 16.330 7.203 5.382 1.00 0.00 O ATOM 508 CB GLN A 36 17.692 8.634 3.020 1.00 0.00 C ATOM 509 CG GLN A 36 18.599 8.371 1.828 1.00 0.00 C ATOM 510 CD GLN A 36 19.128 9.696 1.280 1.00 0.00 C ATOM 511 OE1 GLN A 36 18.555 10.263 0.371 1.00 0.00 O ATOM 512 NE2 GLN A 36 20.208 10.214 1.797 1.00 0.00 N ATOM 0 H GLN A 36 15.056 8.953 3.729 1.00 0.00 H new ATOM 0 HA GLN A 36 16.654 6.977 2.148 1.00 0.00 H new ATOM 0 HB2 GLN A 36 17.279 9.641 2.961 1.00 0.00 H new ATOM 0 HB3 GLN A 36 18.264 8.578 3.946 1.00 0.00 H new ATOM 0 HG2 GLN A 36 19.430 7.732 2.126 1.00 0.00 H new ATOM 0 HG3 GLN A 36 18.050 7.839 1.051 1.00 0.00 H new ATOM 0 HE21 GLN A 36 20.688 9.737 2.560 1.00 0.00 H new ATOM 0 HE22 GLN A 36 20.573 11.096 1.438 1.00 0.00 H new ATOM 521 N PRO A 37 17.182 5.567 4.162 1.00 0.00 N ATOM 522 CA PRO A 37 17.361 4.625 5.278 1.00 0.00 C ATOM 523 C PRO A 37 18.593 4.980 6.089 1.00 0.00 C ATOM 524 O PRO A 37 18.509 5.480 7.189 1.00 0.00 O ATOM 525 CB PRO A 37 17.568 3.281 4.580 1.00 0.00 C ATOM 526 CG PRO A 37 18.063 3.607 3.151 1.00 0.00 C ATOM 527 CD PRO A 37 17.636 5.058 2.865 1.00 0.00 C ATOM 0 HA PRO A 37 16.520 4.630 5.971 1.00 0.00 H new ATOM 0 HB2 PRO A 37 18.297 2.673 5.115 1.00 0.00 H new ATOM 0 HB3 PRO A 37 16.639 2.711 4.549 1.00 0.00 H new ATOM 0 HG2 PRO A 37 19.145 3.499 3.081 1.00 0.00 H new ATOM 0 HG3 PRO A 37 17.627 2.923 2.423 1.00 0.00 H new ATOM 0 HD2 PRO A 37 18.466 5.647 2.476 1.00 0.00 H new ATOM 0 HD3 PRO A 37 16.840 5.099 2.121 1.00 0.00 H new ATOM 535 N GLU A 38 19.739 4.724 5.550 1.00 0.00 N ATOM 536 CA GLU A 38 20.977 5.048 6.290 1.00 0.00 C ATOM 537 C GLU A 38 21.400 6.480 5.980 1.00 0.00 C ATOM 538 O GLU A 38 22.516 6.723 5.566 1.00 0.00 O ATOM 539 CB GLU A 38 22.090 4.080 5.885 1.00 0.00 C ATOM 540 CG GLU A 38 21.798 2.694 6.463 1.00 0.00 C ATOM 541 CD GLU A 38 21.866 1.649 5.347 1.00 0.00 C ATOM 542 OE1 GLU A 38 22.298 1.998 4.260 1.00 0.00 O ATOM 543 OE2 GLU A 38 21.486 0.517 5.598 1.00 0.00 O ATOM 0 H GLU A 38 19.874 4.305 4.630 1.00 0.00 H new ATOM 0 HA GLU A 38 20.792 4.952 7.360 1.00 0.00 H new ATOM 0 HB2 GLU A 38 22.161 4.025 4.799 1.00 0.00 H new ATOM 0 HB3 GLU A 38 23.051 4.442 6.249 1.00 0.00 H new ATOM 0 HG2 GLU A 38 22.520 2.455 7.244 1.00 0.00 H new ATOM 0 HG3 GLU A 38 20.812 2.682 6.927 1.00 0.00 H new ATOM 550 N THR A 39 20.546 7.447 6.216 1.00 0.00 N ATOM 551 CA THR A 39 20.985 8.852 5.961 1.00 0.00 C ATOM 552 C THR A 39 22.268 9.107 6.765 1.00 0.00 C ATOM 553 O THR A 39 22.268 9.133 7.979 1.00 0.00 O ATOM 554 CB THR A 39 19.892 9.858 6.362 1.00 0.00 C ATOM 555 OG1 THR A 39 20.069 11.037 5.600 1.00 0.00 O ATOM 556 CG2 THR A 39 19.994 10.194 7.854 1.00 0.00 C ATOM 0 H THR A 39 19.594 7.330 6.563 1.00 0.00 H new ATOM 0 HA THR A 39 21.173 8.987 4.896 1.00 0.00 H new ATOM 0 HB THR A 39 18.910 9.424 6.172 1.00 0.00 H new ATOM 0 HG1 THR A 39 20.013 10.821 4.646 1.00 0.00 H new ATOM 0 HG21 THR A 39 19.214 10.907 8.121 1.00 0.00 H new ATOM 0 HG22 THR A 39 19.870 9.284 8.441 1.00 0.00 H new ATOM 0 HG23 THR A 39 20.971 10.631 8.063 1.00 0.00 H new ATOM 564 N ASP A 40 23.365 9.298 6.090 1.00 0.00 N ATOM 565 CA ASP A 40 24.637 9.563 6.810 1.00 0.00 C ATOM 566 C ASP A 40 24.758 11.068 7.024 1.00 0.00 C ATOM 567 O ASP A 40 25.492 11.534 7.874 1.00 0.00 O ATOM 568 CB ASP A 40 25.813 9.062 5.984 1.00 0.00 C ATOM 569 CG ASP A 40 26.517 7.926 6.729 1.00 0.00 C ATOM 570 OD1 ASP A 40 26.772 8.089 7.912 1.00 0.00 O ATOM 571 OD2 ASP A 40 26.788 6.914 6.106 1.00 0.00 O ATOM 0 H ASP A 40 23.435 9.282 5.073 1.00 0.00 H new ATOM 0 HA ASP A 40 24.642 9.045 7.769 1.00 0.00 H new ATOM 0 HB2 ASP A 40 25.465 8.712 5.012 1.00 0.00 H new ATOM 0 HB3 ASP A 40 26.513 9.877 5.798 1.00 0.00 H new ATOM 576 N LEU A 41 24.034 11.827 6.248 1.00 0.00 N ATOM 577 CA LEU A 41 24.080 13.307 6.380 1.00 0.00 C ATOM 578 C LEU A 41 24.127 13.703 7.859 1.00 0.00 C ATOM 579 O LEU A 41 23.797 12.917 8.726 1.00 0.00 O ATOM 580 CB LEU A 41 22.841 13.930 5.718 1.00 0.00 C ATOM 581 CG LEU A 41 21.589 13.102 6.017 1.00 0.00 C ATOM 582 CD1 LEU A 41 21.092 13.355 7.432 1.00 0.00 C ATOM 583 CD2 LEU A 41 20.474 13.494 5.048 1.00 0.00 C ATOM 0 H LEU A 41 23.407 11.480 5.522 1.00 0.00 H new ATOM 0 HA LEU A 41 24.978 13.676 5.884 1.00 0.00 H new ATOM 0 HB2 LEU A 41 22.703 14.949 6.080 1.00 0.00 H new ATOM 0 HB3 LEU A 41 22.992 13.993 4.640 1.00 0.00 H new ATOM 0 HG LEU A 41 21.849 12.049 5.907 1.00 0.00 H new ATOM 0 HD11 LEU A 41 20.202 12.754 7.618 1.00 0.00 H new ATOM 0 HD12 LEU A 41 21.870 13.082 8.145 1.00 0.00 H new ATOM 0 HD13 LEU A 41 20.848 14.411 7.549 1.00 0.00 H new ATOM 0 HD21 LEU A 41 19.583 12.904 5.261 1.00 0.00 H new ATOM 0 HD22 LEU A 41 20.245 14.553 5.166 1.00 0.00 H new ATOM 0 HD23 LEU A 41 20.798 13.305 4.025 1.00 0.00 H new ATOM 595 N PRO A 42 24.548 14.916 8.098 1.00 0.00 N ATOM 596 CA PRO A 42 24.658 15.474 9.455 1.00 0.00 C ATOM 597 C PRO A 42 23.316 16.074 9.887 1.00 0.00 C ATOM 598 O PRO A 42 23.219 16.713 10.916 1.00 0.00 O ATOM 599 CB PRO A 42 25.680 16.598 9.287 1.00 0.00 C ATOM 600 CG PRO A 42 25.633 17.004 7.792 1.00 0.00 C ATOM 601 CD PRO A 42 24.978 15.840 7.032 1.00 0.00 C ATOM 0 HA PRO A 42 24.938 14.730 10.201 1.00 0.00 H new ATOM 0 HB2 PRO A 42 25.436 17.445 9.928 1.00 0.00 H new ATOM 0 HB3 PRO A 42 26.678 16.262 9.568 1.00 0.00 H new ATOM 0 HG2 PRO A 42 25.061 17.922 7.659 1.00 0.00 H new ATOM 0 HG3 PRO A 42 26.637 17.196 7.413 1.00 0.00 H new ATOM 0 HD2 PRO A 42 24.133 16.179 6.433 1.00 0.00 H new ATOM 0 HD3 PRO A 42 25.681 15.363 6.350 1.00 0.00 H new ATOM 609 N CYS A 43 22.290 15.910 9.096 1.00 0.00 N ATOM 610 CA CYS A 43 20.975 16.519 9.469 1.00 0.00 C ATOM 611 C CYS A 43 20.084 15.515 10.217 1.00 0.00 C ATOM 612 O CYS A 43 19.040 15.874 10.727 1.00 0.00 O ATOM 613 CB CYS A 43 20.226 17.023 8.222 1.00 0.00 C ATOM 614 SG CYS A 43 21.316 17.094 6.767 1.00 0.00 S ATOM 0 H CYS A 43 22.301 15.389 8.219 1.00 0.00 H new ATOM 0 HA CYS A 43 21.190 17.361 10.127 1.00 0.00 H new ATOM 0 HB2 CYS A 43 19.382 16.365 8.013 1.00 0.00 H new ATOM 0 HB3 CYS A 43 19.816 18.014 8.419 1.00 0.00 H new ATOM 619 N ALA A 44 20.457 14.263 10.288 1.00 0.00 N ATOM 620 CA ALA A 44 19.581 13.286 10.995 1.00 0.00 C ATOM 621 C ALA A 44 20.017 13.160 12.446 1.00 0.00 C ATOM 622 O ALA A 44 19.284 12.675 13.286 1.00 0.00 O ATOM 623 CB ALA A 44 19.640 11.937 10.275 1.00 0.00 C ATOM 0 H ALA A 44 21.316 13.881 9.893 1.00 0.00 H new ATOM 0 HA ALA A 44 18.549 13.635 10.984 1.00 0.00 H new ATOM 0 HB1 ALA A 44 19.000 11.221 10.791 1.00 0.00 H new ATOM 0 HB2 ALA A 44 19.296 12.057 9.248 1.00 0.00 H new ATOM 0 HB3 ALA A 44 20.666 11.570 10.273 1.00 0.00 H new ATOM 629 N LYS A 45 21.180 13.645 12.763 1.00 0.00 N ATOM 630 CA LYS A 45 21.630 13.612 14.154 1.00 0.00 C ATOM 631 C LYS A 45 20.622 14.418 14.939 1.00 0.00 C ATOM 632 O LYS A 45 20.114 14.013 15.967 1.00 0.00 O ATOM 633 CB LYS A 45 22.969 14.305 14.211 1.00 0.00 C ATOM 634 CG LYS A 45 23.933 13.521 15.102 1.00 0.00 C ATOM 635 CD LYS A 45 24.321 14.376 16.310 1.00 0.00 C ATOM 636 CE LYS A 45 23.644 13.824 17.565 1.00 0.00 C ATOM 637 NZ LYS A 45 23.717 14.836 18.655 1.00 0.00 N ATOM 0 H LYS A 45 21.836 14.064 12.104 1.00 0.00 H new ATOM 0 HA LYS A 45 21.717 12.599 14.547 1.00 0.00 H new ATOM 0 HB2 LYS A 45 23.383 14.395 13.207 1.00 0.00 H new ATOM 0 HB3 LYS A 45 22.847 15.317 14.597 1.00 0.00 H new ATOM 0 HG2 LYS A 45 23.466 12.594 15.434 1.00 0.00 H new ATOM 0 HG3 LYS A 45 24.824 13.245 14.538 1.00 0.00 H new ATOM 0 HD2 LYS A 45 25.404 14.374 16.437 1.00 0.00 H new ATOM 0 HD3 LYS A 45 24.021 15.411 16.148 1.00 0.00 H new ATOM 0 HE2 LYS A 45 22.604 13.578 17.352 1.00 0.00 H new ATOM 0 HE3 LYS A 45 24.132 12.901 17.878 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 23.257 14.461 19.509 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 24.713 15.050 18.864 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 23.232 15.706 18.354 1.00 0.00 H new ATOM 651 N ASP A 46 20.323 15.565 14.414 1.00 0.00 N ATOM 652 CA ASP A 46 19.332 16.453 15.051 1.00 0.00 C ATOM 653 C ASP A 46 17.935 15.907 14.764 1.00 0.00 C ATOM 654 O ASP A 46 17.055 15.953 15.600 1.00 0.00 O ATOM 655 CB ASP A 46 19.459 17.858 14.485 1.00 0.00 C ATOM 656 CG ASP A 46 19.696 18.853 15.624 1.00 0.00 C ATOM 657 OD1 ASP A 46 19.538 18.463 16.769 1.00 0.00 O ATOM 658 OD2 ASP A 46 20.030 19.990 15.332 1.00 0.00 O ATOM 0 H ASP A 46 20.733 15.929 13.554 1.00 0.00 H new ATOM 0 HA ASP A 46 19.505 16.491 16.127 1.00 0.00 H new ATOM 0 HB2 ASP A 46 20.284 17.901 13.774 1.00 0.00 H new ATOM 0 HB3 ASP A 46 18.554 18.124 13.939 1.00 0.00 H new ATOM 663 N ALA A 47 17.729 15.380 13.583 1.00 0.00 N ATOM 664 CA ALA A 47 16.392 14.821 13.245 1.00 0.00 C ATOM 665 C ALA A 47 15.884 13.990 14.423 1.00 0.00 C ATOM 666 O ALA A 47 14.706 13.976 14.723 1.00 0.00 O ATOM 667 CB ALA A 47 16.502 13.923 12.012 1.00 0.00 C ATOM 0 H ALA A 47 18.428 15.314 12.843 1.00 0.00 H new ATOM 0 HA ALA A 47 15.701 15.638 13.038 1.00 0.00 H new ATOM 0 HB1 ALA A 47 15.520 13.517 11.769 1.00 0.00 H new ATOM 0 HB2 ALA A 47 16.872 14.506 11.169 1.00 0.00 H new ATOM 0 HB3 ALA A 47 17.192 13.105 12.218 1.00 0.00 H new ATOM 673 N ALA A 48 16.764 13.296 15.098 1.00 0.00 N ATOM 674 CA ALA A 48 16.327 12.472 16.255 1.00 0.00 C ATOM 675 C ALA A 48 15.700 13.389 17.301 1.00 0.00 C ATOM 676 O ALA A 48 14.611 13.149 17.785 1.00 0.00 O ATOM 677 CB ALA A 48 17.542 11.762 16.854 1.00 0.00 C ATOM 0 H ALA A 48 17.763 13.267 14.896 1.00 0.00 H new ATOM 0 HA ALA A 48 15.598 11.728 15.934 1.00 0.00 H new ATOM 0 HB1 ALA A 48 17.227 11.156 17.703 1.00 0.00 H new ATOM 0 HB2 ALA A 48 17.997 11.121 16.099 1.00 0.00 H new ATOM 0 HB3 ALA A 48 18.269 12.503 17.187 1.00 0.00 H new ATOM 683 N ASP A 49 16.378 14.447 17.643 1.00 0.00 N ATOM 684 CA ASP A 49 15.830 15.392 18.643 1.00 0.00 C ATOM 685 C ASP A 49 14.794 16.296 17.970 1.00 0.00 C ATOM 686 O ASP A 49 14.179 17.131 18.603 1.00 0.00 O ATOM 687 CB ASP A 49 16.962 16.247 19.217 1.00 0.00 C ATOM 688 CG ASP A 49 16.451 17.025 20.430 1.00 0.00 C ATOM 689 OD1 ASP A 49 15.336 16.764 20.849 1.00 0.00 O ATOM 690 OD2 ASP A 49 17.184 17.868 20.921 1.00 0.00 O ATOM 0 H ASP A 49 17.293 14.696 17.268 1.00 0.00 H new ATOM 0 HA ASP A 49 15.357 14.834 19.451 1.00 0.00 H new ATOM 0 HB2 ASP A 49 17.800 15.613 19.506 1.00 0.00 H new ATOM 0 HB3 ASP A 49 17.331 16.937 18.458 1.00 0.00 H new ATOM 695 N SER A 50 14.599 16.137 16.687 1.00 0.00 N ATOM 696 CA SER A 50 13.606 16.985 15.970 1.00 0.00 C ATOM 697 C SER A 50 12.342 16.167 15.698 1.00 0.00 C ATOM 698 O SER A 50 11.369 16.258 16.420 1.00 0.00 O ATOM 699 CB SER A 50 14.207 17.459 14.646 1.00 0.00 C ATOM 700 OG SER A 50 15.364 18.243 14.908 1.00 0.00 O ATOM 0 H SER A 50 15.086 15.455 16.106 1.00 0.00 H new ATOM 0 HA SER A 50 13.352 17.850 16.583 1.00 0.00 H new ATOM 0 HB2 SER A 50 14.467 16.602 14.024 1.00 0.00 H new ATOM 0 HB3 SER A 50 13.475 18.045 14.090 1.00 0.00 H new ATOM 0 HG SER A 50 16.098 17.658 15.190 1.00 0.00 H new ATOM 706 N CYS A 51 12.348 15.366 14.664 1.00 0.00 N ATOM 707 CA CYS A 51 11.144 14.543 14.349 1.00 0.00 C ATOM 708 C CYS A 51 10.582 13.947 15.645 1.00 0.00 C ATOM 709 O CYS A 51 11.120 12.989 16.165 1.00 0.00 O ATOM 710 CB CYS A 51 11.533 13.408 13.391 1.00 0.00 C ATOM 711 SG CYS A 51 10.072 12.408 12.988 1.00 0.00 S ATOM 0 H CYS A 51 13.134 15.247 14.025 1.00 0.00 H new ATOM 0 HA CYS A 51 10.388 15.171 13.878 1.00 0.00 H new ATOM 0 HB2 CYS A 51 11.963 13.822 12.479 1.00 0.00 H new ATOM 0 HB3 CYS A 51 12.298 12.781 13.849 1.00 0.00 H new ATOM 716 N PRO A 52 9.516 14.534 16.134 1.00 0.00 N ATOM 717 CA PRO A 52 8.861 14.081 17.373 1.00 0.00 C ATOM 718 C PRO A 52 8.017 12.833 17.103 1.00 0.00 C ATOM 719 O PRO A 52 7.324 12.339 17.971 1.00 0.00 O ATOM 720 CB PRO A 52 7.975 15.266 17.767 1.00 0.00 C ATOM 721 CG PRO A 52 7.734 16.078 16.472 1.00 0.00 C ATOM 722 CD PRO A 52 8.864 15.698 15.497 1.00 0.00 C ATOM 0 HA PRO A 52 9.567 13.807 18.157 1.00 0.00 H new ATOM 0 HB2 PRO A 52 7.032 14.922 18.191 1.00 0.00 H new ATOM 0 HB3 PRO A 52 8.461 15.879 18.526 1.00 0.00 H new ATOM 0 HG2 PRO A 52 6.759 15.845 16.044 1.00 0.00 H new ATOM 0 HG3 PRO A 52 7.744 17.148 16.678 1.00 0.00 H new ATOM 0 HD2 PRO A 52 8.472 15.445 14.512 1.00 0.00 H new ATOM 0 HD3 PRO A 52 9.565 16.521 15.359 1.00 0.00 H new ATOM 730 N THR A 53 8.071 12.320 15.905 1.00 0.00 N ATOM 731 CA THR A 53 7.274 11.106 15.578 1.00 0.00 C ATOM 732 C THR A 53 8.182 9.891 15.512 1.00 0.00 C ATOM 733 O THR A 53 7.765 8.845 15.057 1.00 0.00 O ATOM 734 CB THR A 53 6.550 11.315 14.250 1.00 0.00 C ATOM 735 OG1 THR A 53 7.488 11.620 13.230 1.00 0.00 O ATOM 736 CG2 THR A 53 5.563 12.470 14.413 1.00 0.00 C ATOM 0 H THR A 53 8.633 12.690 15.138 1.00 0.00 H new ATOM 0 HA THR A 53 6.532 10.935 16.358 1.00 0.00 H new ATOM 0 HB THR A 53 6.017 10.407 13.969 1.00 0.00 H new ATOM 0 HG1 THR A 53 7.567 12.593 13.138 1.00 0.00 H new ATOM 0 HG21 THR A 53 5.036 12.634 13.473 1.00 0.00 H new ATOM 0 HG22 THR A 53 4.843 12.226 15.195 1.00 0.00 H new ATOM 0 HG23 THR A 53 6.104 13.375 14.688 1.00 0.00 H new ATOM 744 N GLY A 54 9.416 10.015 15.976 1.00 0.00 N ATOM 745 CA GLY A 54 10.364 8.849 15.945 1.00 0.00 C ATOM 746 C GLY A 54 10.002 7.989 14.747 1.00 0.00 C ATOM 747 O GLY A 54 9.912 6.780 14.821 1.00 0.00 O ATOM 0 H GLY A 54 9.801 10.872 16.372 1.00 0.00 H new ATOM 0 HA2 GLY A 54 11.394 9.196 15.869 1.00 0.00 H new ATOM 0 HA3 GLY A 54 10.290 8.271 16.866 1.00 0.00 H new ATOM 751 N ALA A 55 9.749 8.639 13.651 1.00 0.00 N ATOM 752 CA ALA A 55 9.336 7.919 12.431 1.00 0.00 C ATOM 753 C ALA A 55 10.573 7.516 11.611 1.00 0.00 C ATOM 754 O ALA A 55 10.477 6.804 10.630 1.00 0.00 O ATOM 755 CB ALA A 55 8.389 8.838 11.660 1.00 0.00 C ATOM 0 H ALA A 55 9.813 9.652 13.552 1.00 0.00 H new ATOM 0 HA ALA A 55 8.815 6.991 12.668 1.00 0.00 H new ATOM 0 HB1 ALA A 55 8.060 8.339 10.748 1.00 0.00 H new ATOM 0 HB2 ALA A 55 7.522 9.070 12.279 1.00 0.00 H new ATOM 0 HB3 ALA A 55 8.908 9.761 11.402 1.00 0.00 H new ATOM 761 N ILE A 56 11.738 7.908 12.057 1.00 0.00 N ATOM 762 CA ILE A 56 12.995 7.515 11.398 1.00 0.00 C ATOM 763 C ILE A 56 13.778 6.729 12.452 1.00 0.00 C ATOM 764 O ILE A 56 14.611 7.271 13.151 1.00 0.00 O ATOM 765 CB ILE A 56 13.763 8.758 10.976 1.00 0.00 C ATOM 766 CG1 ILE A 56 13.853 9.748 12.136 1.00 0.00 C ATOM 767 CG2 ILE A 56 13.044 9.405 9.794 1.00 0.00 C ATOM 768 CD1 ILE A 56 14.285 11.105 11.594 1.00 0.00 C ATOM 0 H ILE A 56 11.862 8.502 12.877 1.00 0.00 H new ATOM 0 HA ILE A 56 12.825 6.919 10.501 1.00 0.00 H new ATOM 0 HB ILE A 56 14.775 8.477 10.686 1.00 0.00 H new ATOM 0 HG12 ILE A 56 12.888 9.832 12.636 1.00 0.00 H new ATOM 0 HG13 ILE A 56 14.567 9.394 12.879 1.00 0.00 H new ATOM 0 HG21 ILE A 56 13.586 10.298 9.483 1.00 0.00 H new ATOM 0 HG22 ILE A 56 13.000 8.699 8.964 1.00 0.00 H new ATOM 0 HG23 ILE A 56 12.032 9.680 10.090 1.00 0.00 H new ATOM 0 HD11 ILE A 56 14.352 11.820 12.414 1.00 0.00 H new ATOM 0 HD12 ILE A 56 15.259 11.012 11.113 1.00 0.00 H new ATOM 0 HD13 ILE A 56 13.553 11.456 10.866 1.00 0.00 H new ATOM 780 N SER A 57 13.491 5.459 12.599 1.00 0.00 N ATOM 781 CA SER A 57 14.187 4.653 13.634 1.00 0.00 C ATOM 782 C SER A 57 15.470 4.060 13.072 1.00 0.00 C ATOM 783 O SER A 57 15.453 3.259 12.167 1.00 0.00 O ATOM 784 CB SER A 57 13.272 3.540 14.138 1.00 0.00 C ATOM 785 OG SER A 57 13.107 3.669 15.544 1.00 0.00 O ATOM 0 H SER A 57 12.803 4.950 12.044 1.00 0.00 H new ATOM 0 HA SER A 57 14.442 5.306 14.469 1.00 0.00 H new ATOM 0 HB2 SER A 57 12.304 3.596 13.640 1.00 0.00 H new ATOM 0 HB3 SER A 57 13.699 2.566 13.898 1.00 0.00 H new ATOM 0 HG SER A 57 12.519 2.957 15.871 1.00 0.00 H new ATOM 791 N VAL A 58 16.566 4.422 13.679 1.00 0.00 N ATOM 792 CA VAL A 58 17.898 3.932 13.315 1.00 0.00 C ATOM 793 C VAL A 58 18.206 2.604 13.970 1.00 0.00 C ATOM 794 O VAL A 58 18.343 2.477 15.171 1.00 0.00 O ATOM 795 CB VAL A 58 18.899 4.946 13.818 1.00 0.00 C ATOM 796 CG1 VAL A 58 18.636 5.184 15.308 1.00 0.00 C ATOM 797 CG2 VAL A 58 20.310 4.415 13.615 1.00 0.00 C ATOM 0 H VAL A 58 16.575 5.079 14.459 1.00 0.00 H new ATOM 0 HA VAL A 58 17.944 3.796 12.234 1.00 0.00 H new ATOM 0 HB VAL A 58 18.798 5.882 13.269 1.00 0.00 H new ATOM 0 HG11 VAL A 58 19.349 5.914 15.691 1.00 0.00 H new ATOM 0 HG12 VAL A 58 17.622 5.561 15.443 1.00 0.00 H new ATOM 0 HG13 VAL A 58 18.749 4.246 15.852 1.00 0.00 H new ATOM 0 HG21 VAL A 58 21.030 5.148 13.978 1.00 0.00 H new ATOM 0 HG22 VAL A 58 20.431 3.483 14.167 1.00 0.00 H new ATOM 0 HG23 VAL A 58 20.481 4.233 12.554 1.00 0.00 H new ATOM 807 N GLU A 59 18.430 1.649 13.137 1.00 0.00 N ATOM 808 CA GLU A 59 18.868 0.321 13.599 1.00 0.00 C ATOM 809 C GLU A 59 20.238 0.186 12.981 1.00 0.00 C ATOM 810 O GLU A 59 20.512 -0.704 12.200 1.00 0.00 O ATOM 811 CB GLU A 59 17.941 -0.772 13.097 1.00 0.00 C ATOM 812 CG GLU A 59 17.090 -1.286 14.256 1.00 0.00 C ATOM 813 CD GLU A 59 16.997 -2.812 14.186 1.00 0.00 C ATOM 814 OE1 GLU A 59 16.206 -3.301 13.396 1.00 0.00 O ATOM 815 OE2 GLU A 59 17.715 -3.464 14.925 1.00 0.00 O ATOM 0 H GLU A 59 18.325 1.734 12.126 1.00 0.00 H new ATOM 0 HA GLU A 59 18.868 0.226 14.685 1.00 0.00 H new ATOM 0 HB2 GLU A 59 17.300 -0.385 12.304 1.00 0.00 H new ATOM 0 HB3 GLU A 59 18.522 -1.588 12.668 1.00 0.00 H new ATOM 0 HG2 GLU A 59 17.529 -0.981 15.206 1.00 0.00 H new ATOM 0 HG3 GLU A 59 16.093 -0.848 14.211 1.00 0.00 H new ATOM 822 N GLU A 60 21.093 1.116 13.306 1.00 0.00 N ATOM 823 CA GLU A 60 22.444 1.113 12.720 1.00 0.00 C ATOM 824 C GLU A 60 23.388 0.292 13.601 1.00 0.00 C ATOM 825 O GLU A 60 23.782 0.794 14.641 1.00 0.00 O ATOM 826 CB GLU A 60 22.961 2.548 12.601 1.00 0.00 C ATOM 827 CG GLU A 60 23.144 2.905 11.124 1.00 0.00 C ATOM 828 CD GLU A 60 23.594 4.363 11.004 1.00 0.00 C ATOM 829 OE1 GLU A 60 22.788 5.235 11.280 1.00 0.00 O ATOM 830 OE2 GLU A 60 24.737 4.581 10.638 1.00 0.00 O ATOM 831 OXT GLU A 60 23.699 -0.826 13.222 1.00 0.00 O ATOM 0 H GLU A 60 20.904 1.878 13.957 1.00 0.00 H new ATOM 0 HA GLU A 60 22.402 0.666 11.727 1.00 0.00 H new ATOM 0 HB2 GLU A 60 22.259 3.238 13.069 1.00 0.00 H new ATOM 0 HB3 GLU A 60 23.908 2.649 13.131 1.00 0.00 H new ATOM 0 HG2 GLU A 60 23.883 2.246 10.668 1.00 0.00 H new ATOM 0 HG3 GLU A 60 22.209 2.756 10.584 1.00 0.00 H new TER 838 GLU A 60 HETATM 839 FE1 SF4 A 61 6.489 13.305 9.943 1.00 0.00 FE HETATM 840 FE2 SF4 A 61 7.165 15.676 11.083 1.00 0.00 FE HETATM 841 FE3 SF4 A 61 8.611 14.691 9.043 1.00 0.00 FE HETATM 842 FE4 SF4 A 61 8.709 13.491 11.473 1.00 0.00 FE HETATM 843 S1 SF4 A 61 9.403 15.560 10.954 1.00 0.00 S HETATM 844 S2 SF4 A 61 8.529 12.484 9.467 1.00 0.00 S HETATM 845 S3 SF4 A 61 6.576 13.777 12.144 1.00 0.00 S HETATM 846 S4 SF4 A 61 6.461 15.338 8.972 1.00 0.00 S