USER MOD reduce.3.24.130724 H: found=0, std=0, add=381, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 378 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 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 177:sc= -0.205 (180deg=-0.222) USER MOD Single : A 2 LYS NZ :NH3+ -136:sc= -9.11! (180deg=-12.6!) USER MOD Single : A 10 CYS SG : rot 89:sc= -4.98! USER MOD Single : A 13 CYS SG : rot 150:sc= -2.21! USER MOD Single : A 16 CYS SG : rot 106:sc= 1.36 USER MOD Single : A 18 ASN : amide:sc= -9.48! C(o=-9.5!,f=-9.2!) USER MOD Single : A 25 GLN : amide:sc=-0.00342 K(o=-0.0034,f=-5.3!) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 GLN :FLIP amide:sc= -8.86! C(o=-10!,f=-8.9!) USER MOD Single : A 39 THR OG1 : rot -85:sc= -8.65! USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 SER OG : rot 79:sc= 0.141 USER MOD Single : A 51 CYS SG : rot 51:sc= -6.98! USER MOD Single : A 53 THR OG1 : rot -42:sc= -6.41! USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 20.887 4.983 10.927 1.00 0.00 N ATOM 2 CA MET A 1 20.294 5.925 11.919 1.00 0.00 C ATOM 3 C MET A 1 18.804 6.066 11.687 1.00 0.00 C ATOM 4 O MET A 1 18.125 6.855 12.313 1.00 0.00 O ATOM 5 CB MET A 1 20.952 7.282 11.772 1.00 0.00 C ATOM 6 CG MET A 1 20.602 8.172 12.968 1.00 0.00 C ATOM 7 SD MET A 1 21.344 7.484 14.468 1.00 0.00 S ATOM 8 CE MET A 1 21.160 8.954 15.506 1.00 0.00 C ATOM 0 H1 MET A 1 21.917 4.935 11.066 1.00 0.00 H new ATOM 0 H2 MET A 1 20.476 4.037 11.058 1.00 0.00 H new ATOM 0 H3 MET A 1 20.683 5.319 9.964 1.00 0.00 H new ATOM 0 HA MET A 1 20.460 5.534 12.923 1.00 0.00 H new ATOM 0 HB2 MET A 1 22.033 7.164 11.701 1.00 0.00 H new ATOM 0 HB3 MET A 1 20.622 7.756 10.848 1.00 0.00 H new ATOM 0 HG2 MET A 1 20.967 9.185 12.800 1.00 0.00 H new ATOM 0 HG3 MET A 1 19.520 8.238 13.082 1.00 0.00 H new ATOM 0 HE1 MET A 1 21.561 8.751 16.499 1.00 0.00 H new ATOM 0 HE2 MET A 1 21.704 9.786 15.058 1.00 0.00 H new ATOM 0 HE3 MET A 1 20.104 9.212 15.587 1.00 0.00 H new ATOM 20 N LYS A 2 18.320 5.360 10.737 1.00 0.00 N ATOM 21 CA LYS A 2 16.896 5.485 10.365 1.00 0.00 C ATOM 22 C LYS A 2 16.428 4.283 9.527 1.00 0.00 C ATOM 23 O LYS A 2 15.919 4.444 8.436 1.00 0.00 O ATOM 24 CB LYS A 2 16.820 6.734 9.542 1.00 0.00 C ATOM 25 CG LYS A 2 15.380 7.048 9.205 1.00 0.00 C ATOM 26 CD LYS A 2 15.362 8.224 8.247 1.00 0.00 C ATOM 27 CE LYS A 2 16.139 9.416 8.831 1.00 0.00 C ATOM 28 NZ LYS A 2 15.325 10.660 8.703 1.00 0.00 N ATOM 0 H LYS A 2 18.852 4.686 10.186 1.00 0.00 H new ATOM 0 HA LYS A 2 16.258 5.519 11.248 1.00 0.00 H new ATOM 0 HB2 LYS A 2 17.263 7.566 10.089 1.00 0.00 H new ATOM 0 HB3 LYS A 2 17.397 6.611 8.626 1.00 0.00 H new ATOM 0 HG2 LYS A 2 14.898 6.182 8.752 1.00 0.00 H new ATOM 0 HG3 LYS A 2 14.821 7.287 10.110 1.00 0.00 H new ATOM 0 HD2 LYS A 2 15.802 7.929 7.294 1.00 0.00 H new ATOM 0 HD3 LYS A 2 14.332 8.519 8.045 1.00 0.00 H new ATOM 0 HE2 LYS A 2 16.374 9.230 9.879 1.00 0.00 H new ATOM 0 HE3 LYS A 2 17.088 9.535 8.308 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 15.929 11.438 8.369 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 14.555 10.503 8.022 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 14.922 10.908 9.629 1.00 0.00 H new ATOM 42 N VAL A 3 16.598 3.079 10.004 1.00 0.00 N ATOM 43 CA VAL A 3 16.155 1.905 9.197 1.00 0.00 C ATOM 44 C VAL A 3 14.697 1.568 9.528 1.00 0.00 C ATOM 45 O VAL A 3 13.979 1.029 8.709 1.00 0.00 O ATOM 46 CB VAL A 3 17.043 0.697 9.499 1.00 0.00 C ATOM 47 CG1 VAL A 3 16.984 -0.283 8.325 1.00 0.00 C ATOM 48 CG2 VAL A 3 18.489 1.159 9.702 1.00 0.00 C ATOM 0 H VAL A 3 17.019 2.859 10.906 1.00 0.00 H new ATOM 0 HA VAL A 3 16.237 2.152 8.139 1.00 0.00 H new ATOM 0 HB VAL A 3 16.689 0.206 10.405 1.00 0.00 H new ATOM 0 HG11 VAL A 3 17.616 -1.145 8.538 1.00 0.00 H new ATOM 0 HG12 VAL A 3 15.956 -0.615 8.179 1.00 0.00 H new ATOM 0 HG13 VAL A 3 17.338 0.211 7.420 1.00 0.00 H new ATOM 0 HG21 VAL A 3 19.120 0.296 9.917 1.00 0.00 H new ATOM 0 HG22 VAL A 3 18.844 1.652 8.797 1.00 0.00 H new ATOM 0 HG23 VAL A 3 18.534 1.858 10.537 1.00 0.00 H new ATOM 58 N ARG A 4 14.247 1.884 10.712 1.00 0.00 N ATOM 59 CA ARG A 4 12.836 1.582 11.073 1.00 0.00 C ATOM 60 C ARG A 4 12.007 2.864 10.916 1.00 0.00 C ATOM 61 O ARG A 4 12.137 3.794 11.682 1.00 0.00 O ATOM 62 CB ARG A 4 12.800 1.067 12.522 1.00 0.00 C ATOM 63 CG ARG A 4 11.511 1.501 13.222 1.00 0.00 C ATOM 64 CD ARG A 4 10.306 0.920 12.480 1.00 0.00 C ATOM 65 NE ARG A 4 10.440 -0.562 12.397 1.00 0.00 N ATOM 66 CZ ARG A 4 10.769 -1.125 11.266 1.00 0.00 C ATOM 67 NH1 ARG A 4 10.266 -0.683 10.146 1.00 0.00 N ATOM 68 NH2 ARG A 4 11.601 -2.131 11.255 1.00 0.00 N ATOM 0 H ARG A 4 14.796 2.337 11.443 1.00 0.00 H new ATOM 0 HA ARG A 4 12.416 0.815 10.422 1.00 0.00 H new ATOM 0 HB2 ARG A 4 12.874 -0.020 12.528 1.00 0.00 H new ATOM 0 HB3 ARG A 4 13.662 1.448 13.069 1.00 0.00 H new ATOM 0 HG2 ARG A 4 11.514 1.159 14.257 1.00 0.00 H new ATOM 0 HG3 ARG A 4 11.446 2.589 13.246 1.00 0.00 H new ATOM 0 HD2 ARG A 4 9.384 1.184 12.999 1.00 0.00 H new ATOM 0 HD3 ARG A 4 10.242 1.347 11.479 1.00 0.00 H new ATOM 0 HE ARG A 4 10.275 -1.136 13.224 1.00 0.00 H new ATOM 0 HH11 ARG A 4 9.616 0.103 10.154 1.00 0.00 H new ATOM 0 HH12 ARG A 4 10.523 -1.123 9.263 1.00 0.00 H new ATOM 0 HH21 ARG A 4 11.994 -2.477 12.130 1.00 0.00 H new ATOM 0 HH22 ARG A 4 11.858 -2.571 10.371 1.00 0.00 H new ATOM 82 N VAL A 5 11.166 2.926 9.920 1.00 0.00 N ATOM 83 CA VAL A 5 10.350 4.158 9.713 1.00 0.00 C ATOM 84 C VAL A 5 8.970 3.997 10.359 1.00 0.00 C ATOM 85 O VAL A 5 8.334 2.968 10.244 1.00 0.00 O ATOM 86 CB VAL A 5 10.179 4.405 8.213 1.00 0.00 C ATOM 87 CG1 VAL A 5 9.519 3.186 7.567 1.00 0.00 C ATOM 88 CG2 VAL A 5 9.296 5.636 7.998 1.00 0.00 C ATOM 0 H VAL A 5 11.008 2.180 9.242 1.00 0.00 H new ATOM 0 HA VAL A 5 10.861 5.003 10.174 1.00 0.00 H new ATOM 0 HB VAL A 5 11.155 4.573 7.758 1.00 0.00 H new ATOM 0 HG11 VAL A 5 9.397 3.362 6.498 1.00 0.00 H new ATOM 0 HG12 VAL A 5 10.147 2.308 7.721 1.00 0.00 H new ATOM 0 HG13 VAL A 5 8.542 3.018 8.021 1.00 0.00 H new ATOM 0 HG21 VAL A 5 9.173 5.814 6.930 1.00 0.00 H new ATOM 0 HG22 VAL A 5 8.320 5.467 8.452 1.00 0.00 H new ATOM 0 HG23 VAL A 5 9.765 6.505 8.459 1.00 0.00 H new ATOM 98 N ASP A 6 8.502 5.016 11.029 1.00 0.00 N ATOM 99 CA ASP A 6 7.160 4.939 11.676 1.00 0.00 C ATOM 100 C ASP A 6 6.180 5.827 10.903 1.00 0.00 C ATOM 101 O ASP A 6 6.231 7.038 10.979 1.00 0.00 O ATOM 102 CB ASP A 6 7.265 5.425 13.122 1.00 0.00 C ATOM 103 CG ASP A 6 6.019 4.993 13.896 1.00 0.00 C ATOM 104 OD1 ASP A 6 5.051 4.613 13.257 1.00 0.00 O ATOM 105 OD2 ASP A 6 6.053 5.047 15.114 1.00 0.00 O ATOM 0 H ASP A 6 8.993 5.901 11.156 1.00 0.00 H new ATOM 0 HA ASP A 6 6.804 3.909 11.668 1.00 0.00 H new ATOM 0 HB2 ASP A 6 8.159 5.014 13.591 1.00 0.00 H new ATOM 0 HB3 ASP A 6 7.363 6.510 13.146 1.00 0.00 H new ATOM 110 N ALA A 7 5.297 5.232 10.147 1.00 0.00 N ATOM 111 CA ALA A 7 4.322 6.031 9.352 1.00 0.00 C ATOM 112 C ALA A 7 3.117 6.410 10.212 1.00 0.00 C ATOM 113 O ALA A 7 2.860 7.570 10.471 1.00 0.00 O ATOM 114 CB ALA A 7 3.838 5.180 8.182 1.00 0.00 C ATOM 0 H ALA A 7 5.209 4.221 10.046 1.00 0.00 H new ATOM 0 HA ALA A 7 4.807 6.940 8.998 1.00 0.00 H new ATOM 0 HB1 ALA A 7 3.123 5.750 7.589 1.00 0.00 H new ATOM 0 HB2 ALA A 7 4.688 4.903 7.558 1.00 0.00 H new ATOM 0 HB3 ALA A 7 3.357 4.279 8.562 1.00 0.00 H new ATOM 120 N ASP A 8 2.377 5.435 10.650 1.00 0.00 N ATOM 121 CA ASP A 8 1.182 5.708 11.487 1.00 0.00 C ATOM 122 C ASP A 8 1.530 6.741 12.552 1.00 0.00 C ATOM 123 O ASP A 8 0.680 7.458 13.043 1.00 0.00 O ATOM 124 CB ASP A 8 0.742 4.414 12.164 1.00 0.00 C ATOM 125 CG ASP A 8 1.977 3.595 12.545 1.00 0.00 C ATOM 126 OD1 ASP A 8 2.736 4.058 13.381 1.00 0.00 O ATOM 127 OD2 ASP A 8 2.143 2.519 11.994 1.00 0.00 O ATOM 0 H ASP A 8 2.552 4.448 10.461 1.00 0.00 H new ATOM 0 HA ASP A 8 0.376 6.091 10.861 1.00 0.00 H new ATOM 0 HB2 ASP A 8 0.152 4.638 13.053 1.00 0.00 H new ATOM 0 HB3 ASP A 8 0.103 3.839 11.494 1.00 0.00 H new ATOM 132 N ALA A 9 2.772 6.814 12.921 1.00 0.00 N ATOM 133 CA ALA A 9 3.180 7.789 13.962 1.00 0.00 C ATOM 134 C ALA A 9 3.328 9.184 13.347 1.00 0.00 C ATOM 135 O ALA A 9 2.803 10.153 13.859 1.00 0.00 O ATOM 136 CB ALA A 9 4.511 7.341 14.556 1.00 0.00 C ATOM 0 H ALA A 9 3.526 6.239 12.546 1.00 0.00 H new ATOM 0 HA ALA A 9 2.420 7.833 14.743 1.00 0.00 H new ATOM 0 HB1 ALA A 9 4.824 8.049 15.323 1.00 0.00 H new ATOM 0 HB2 ALA A 9 4.397 6.352 15.000 1.00 0.00 H new ATOM 0 HB3 ALA A 9 5.265 7.301 13.770 1.00 0.00 H new ATOM 142 N CYS A 10 4.046 9.296 12.260 1.00 0.00 N ATOM 143 CA CYS A 10 4.234 10.633 11.622 1.00 0.00 C ATOM 144 C CYS A 10 2.910 11.401 11.625 1.00 0.00 C ATOM 145 O CYS A 10 1.845 10.819 11.571 1.00 0.00 O ATOM 146 CB CYS A 10 4.722 10.449 10.185 1.00 0.00 C ATOM 147 SG CYS A 10 4.703 12.045 9.332 1.00 0.00 S ATOM 0 H CYS A 10 4.510 8.521 11.787 1.00 0.00 H new ATOM 0 HA CYS A 10 4.975 11.200 12.186 1.00 0.00 H new ATOM 0 HB2 CYS A 10 5.730 10.035 10.182 1.00 0.00 H new ATOM 0 HB3 CYS A 10 4.084 9.737 9.661 1.00 0.00 H new ATOM 0 HG CYS A 10 5.841 12.646 9.511 1.00 0.00 H new ATOM 152 N ILE A 11 2.966 12.706 11.695 1.00 0.00 N ATOM 153 CA ILE A 11 1.703 13.503 11.710 1.00 0.00 C ATOM 154 C ILE A 11 1.805 14.670 10.722 1.00 0.00 C ATOM 155 O ILE A 11 1.342 15.760 10.993 1.00 0.00 O ATOM 156 CB ILE A 11 1.470 14.055 13.117 1.00 0.00 C ATOM 157 CG1 ILE A 11 0.064 14.654 13.202 1.00 0.00 C ATOM 158 CG2 ILE A 11 2.504 15.141 13.416 1.00 0.00 C ATOM 159 CD1 ILE A 11 -0.800 13.801 14.134 1.00 0.00 C ATOM 0 H ILE A 11 3.826 13.252 11.742 1.00 0.00 H new ATOM 0 HA ILE A 11 0.872 12.859 11.420 1.00 0.00 H new ATOM 0 HB ILE A 11 1.568 13.249 13.845 1.00 0.00 H new ATOM 0 HG12 ILE A 11 0.115 15.678 13.572 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -0.385 14.696 12.210 1.00 0.00 H new ATOM 0 HG21 ILE A 11 2.338 15.535 14.419 1.00 0.00 H new ATOM 0 HG22 ILE A 11 3.506 14.716 13.354 1.00 0.00 H new ATOM 0 HG23 ILE A 11 2.406 15.947 12.689 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -1.801 14.228 14.194 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -0.862 12.785 13.744 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -0.353 13.782 15.128 1.00 0.00 H new ATOM 171 N GLY A 12 2.399 14.443 9.578 1.00 0.00 N ATOM 172 CA GLY A 12 2.535 15.528 8.558 1.00 0.00 C ATOM 173 C GLY A 12 2.783 16.870 9.248 1.00 0.00 C ATOM 174 O GLY A 12 1.922 17.727 9.280 1.00 0.00 O ATOM 0 H GLY A 12 2.799 13.545 9.304 1.00 0.00 H new ATOM 0 HA2 GLY A 12 3.359 15.300 7.881 1.00 0.00 H new ATOM 0 HA3 GLY A 12 1.631 15.583 7.952 1.00 0.00 H new ATOM 178 N CYS A 13 3.945 17.062 9.808 1.00 0.00 N ATOM 179 CA CYS A 13 4.223 18.350 10.499 1.00 0.00 C ATOM 180 C CYS A 13 5.200 19.198 9.670 1.00 0.00 C ATOM 181 O CYS A 13 4.980 20.374 9.460 1.00 0.00 O ATOM 182 CB CYS A 13 4.774 18.065 11.907 1.00 0.00 C ATOM 183 SG CYS A 13 6.560 17.776 11.863 1.00 0.00 S ATOM 0 H CYS A 13 4.709 16.387 9.817 1.00 0.00 H new ATOM 0 HA CYS A 13 3.300 18.921 10.601 1.00 0.00 H new ATOM 0 HB2 CYS A 13 4.555 18.907 12.564 1.00 0.00 H new ATOM 0 HB3 CYS A 13 4.272 17.194 12.328 1.00 0.00 H new ATOM 0 HG CYS A 13 7.090 18.163 12.985 1.00 0.00 H new ATOM 188 N GLY A 14 6.269 18.621 9.189 1.00 0.00 N ATOM 189 CA GLY A 14 7.232 19.409 8.373 1.00 0.00 C ATOM 190 C GLY A 14 8.520 19.616 9.161 1.00 0.00 C ATOM 191 O GLY A 14 9.070 20.698 9.200 1.00 0.00 O ATOM 0 H GLY A 14 6.515 17.641 9.326 1.00 0.00 H new ATOM 0 HA2 GLY A 14 7.445 18.888 7.439 1.00 0.00 H new ATOM 0 HA3 GLY A 14 6.797 20.373 8.108 1.00 0.00 H new ATOM 195 N VAL A 15 9.010 18.583 9.784 1.00 0.00 N ATOM 196 CA VAL A 15 10.269 18.722 10.563 1.00 0.00 C ATOM 197 C VAL A 15 11.401 17.973 9.832 1.00 0.00 C ATOM 198 O VAL A 15 12.547 18.018 10.234 1.00 0.00 O ATOM 199 CB VAL A 15 10.051 18.175 11.990 1.00 0.00 C ATOM 200 CG1 VAL A 15 11.268 17.373 12.471 1.00 0.00 C ATOM 201 CG2 VAL A 15 9.830 19.353 12.940 1.00 0.00 C ATOM 0 H VAL A 15 8.595 17.651 9.788 1.00 0.00 H new ATOM 0 HA VAL A 15 10.554 19.771 10.646 1.00 0.00 H new ATOM 0 HB VAL A 15 9.184 17.514 11.979 1.00 0.00 H new ATOM 0 HG11 VAL A 15 11.084 17.001 13.479 1.00 0.00 H new ATOM 0 HG12 VAL A 15 11.438 16.532 11.799 1.00 0.00 H new ATOM 0 HG13 VAL A 15 12.148 18.016 12.477 1.00 0.00 H new ATOM 0 HG21 VAL A 15 9.675 18.980 13.952 1.00 0.00 H new ATOM 0 HG22 VAL A 15 10.705 20.003 12.923 1.00 0.00 H new ATOM 0 HG23 VAL A 15 8.953 19.917 12.623 1.00 0.00 H new ATOM 211 N CYS A 16 11.086 17.278 8.769 1.00 0.00 N ATOM 212 CA CYS A 16 12.146 16.525 8.027 1.00 0.00 C ATOM 213 C CYS A 16 12.557 17.277 6.751 1.00 0.00 C ATOM 214 O CYS A 16 13.721 17.609 6.568 1.00 0.00 O ATOM 215 CB CYS A 16 11.637 15.116 7.670 1.00 0.00 C ATOM 216 SG CYS A 16 9.913 15.161 7.118 1.00 0.00 S ATOM 0 H CYS A 16 10.145 17.198 8.383 1.00 0.00 H new ATOM 0 HA CYS A 16 13.022 16.437 8.670 1.00 0.00 H new ATOM 0 HB2 CYS A 16 12.262 14.689 6.885 1.00 0.00 H new ATOM 0 HB3 CYS A 16 11.726 14.464 8.539 1.00 0.00 H new ATOM 0 HG CYS A 16 9.866 15.001 5.829 1.00 0.00 H new ATOM 221 N GLU A 17 11.631 17.545 5.867 1.00 0.00 N ATOM 222 CA GLU A 17 11.987 18.272 4.616 1.00 0.00 C ATOM 223 C GLU A 17 12.916 19.437 4.960 1.00 0.00 C ATOM 224 O GLU A 17 13.874 19.707 4.262 1.00 0.00 O ATOM 225 CB GLU A 17 10.716 18.807 3.951 1.00 0.00 C ATOM 226 CG GLU A 17 9.735 19.279 5.026 1.00 0.00 C ATOM 227 CD GLU A 17 9.273 20.701 4.704 1.00 0.00 C ATOM 228 OE1 GLU A 17 9.938 21.630 5.132 1.00 0.00 O ATOM 229 OE2 GLU A 17 8.262 20.837 4.034 1.00 0.00 O ATOM 0 H GLU A 17 10.647 17.292 5.958 1.00 0.00 H new ATOM 0 HA GLU A 17 12.490 17.592 3.929 1.00 0.00 H new ATOM 0 HB2 GLU A 17 10.963 19.631 3.282 1.00 0.00 H new ATOM 0 HB3 GLU A 17 10.257 18.029 3.342 1.00 0.00 H new ATOM 0 HG2 GLU A 17 8.877 18.608 5.071 1.00 0.00 H new ATOM 0 HG3 GLU A 17 10.212 19.253 6.006 1.00 0.00 H new ATOM 236 N ASN A 18 12.647 20.123 6.038 1.00 0.00 N ATOM 237 CA ASN A 18 13.522 21.260 6.432 1.00 0.00 C ATOM 238 C ASN A 18 14.891 20.710 6.825 1.00 0.00 C ATOM 239 O ASN A 18 15.920 21.207 6.413 1.00 0.00 O ATOM 240 CB ASN A 18 12.902 21.998 7.624 1.00 0.00 C ATOM 241 CG ASN A 18 13.129 21.207 8.912 1.00 0.00 C ATOM 242 OD1 ASN A 18 14.231 21.167 9.423 1.00 0.00 O ATOM 243 ND2 ASN A 18 12.136 20.572 9.467 1.00 0.00 N ATOM 0 H ASN A 18 11.860 19.944 6.661 1.00 0.00 H new ATOM 0 HA ASN A 18 13.626 21.955 5.599 1.00 0.00 H new ATOM 0 HB2 ASN A 18 13.343 22.990 7.716 1.00 0.00 H new ATOM 0 HB3 ASN A 18 11.834 22.138 7.458 1.00 0.00 H new ATOM 0 HD21 ASN A 18 12.285 20.044 10.327 1.00 0.00 H new ATOM 0 HD22 ASN A 18 11.209 20.603 9.042 1.00 0.00 H new ATOM 250 N LEU A 19 14.901 19.678 7.619 1.00 0.00 N ATOM 251 CA LEU A 19 16.183 19.073 8.048 1.00 0.00 C ATOM 252 C LEU A 19 17.098 18.872 6.848 1.00 0.00 C ATOM 253 O LEU A 19 18.051 19.597 6.640 1.00 0.00 O ATOM 254 CB LEU A 19 15.914 17.714 8.652 1.00 0.00 C ATOM 255 CG LEU A 19 15.701 17.817 10.158 1.00 0.00 C ATOM 256 CD1 LEU A 19 15.906 16.431 10.745 1.00 0.00 C ATOM 257 CD2 LEU A 19 16.717 18.766 10.797 1.00 0.00 C ATOM 0 H LEU A 19 14.066 19.226 7.991 1.00 0.00 H new ATOM 0 HA LEU A 19 16.655 19.737 8.772 1.00 0.00 H new ATOM 0 HB2 LEU A 19 15.033 17.273 8.186 1.00 0.00 H new ATOM 0 HB3 LEU A 19 16.751 17.048 8.444 1.00 0.00 H new ATOM 0 HG LEU A 19 14.700 18.201 10.354 1.00 0.00 H new ATOM 0 HD11 LEU A 19 15.761 16.468 11.825 1.00 0.00 H new ATOM 0 HD12 LEU A 19 15.187 15.740 10.306 1.00 0.00 H new ATOM 0 HD13 LEU A 19 16.918 16.089 10.527 1.00 0.00 H new ATOM 0 HD21 LEU A 19 16.540 18.819 11.871 1.00 0.00 H new ATOM 0 HD22 LEU A 19 17.726 18.396 10.613 1.00 0.00 H new ATOM 0 HD23 LEU A 19 16.610 19.760 10.362 1.00 0.00 H new ATOM 269 N CYS A 20 16.829 17.853 6.084 1.00 0.00 N ATOM 270 CA CYS A 20 17.671 17.534 4.931 1.00 0.00 C ATOM 271 C CYS A 20 16.818 16.755 3.906 1.00 0.00 C ATOM 272 O CYS A 20 16.075 15.864 4.264 1.00 0.00 O ATOM 273 CB CYS A 20 18.830 16.667 5.417 1.00 0.00 C ATOM 274 SG CYS A 20 20.383 17.597 5.390 1.00 0.00 S ATOM 0 H CYS A 20 16.040 17.222 6.224 1.00 0.00 H new ATOM 0 HA CYS A 20 18.061 18.438 4.463 1.00 0.00 H new ATOM 0 HB2 CYS A 20 18.628 16.316 6.429 1.00 0.00 H new ATOM 0 HB3 CYS A 20 18.919 15.783 4.785 1.00 0.00 H new ATOM 279 N PRO A 21 16.964 17.116 2.671 1.00 0.00 N ATOM 280 CA PRO A 21 16.248 16.489 1.535 1.00 0.00 C ATOM 281 C PRO A 21 16.726 15.051 1.300 1.00 0.00 C ATOM 282 O PRO A 21 16.103 14.288 0.589 1.00 0.00 O ATOM 283 CB PRO A 21 16.658 17.369 0.350 1.00 0.00 C ATOM 284 CG PRO A 21 17.980 18.043 0.782 1.00 0.00 C ATOM 285 CD PRO A 21 17.879 18.186 2.290 1.00 0.00 C ATOM 0 HA PRO A 21 15.172 16.428 1.697 1.00 0.00 H new ATOM 0 HB2 PRO A 21 16.796 16.774 -0.553 1.00 0.00 H new ATOM 0 HB3 PRO A 21 15.892 18.112 0.128 1.00 0.00 H new ATOM 0 HG2 PRO A 21 18.841 17.437 0.501 1.00 0.00 H new ATOM 0 HG3 PRO A 21 18.103 19.014 0.302 1.00 0.00 H new ATOM 0 HD2 PRO A 21 18.851 18.073 2.770 1.00 0.00 H new ATOM 0 HD3 PRO A 21 17.494 19.165 2.576 1.00 0.00 H new ATOM 293 N ASP A 22 17.840 14.686 1.868 1.00 0.00 N ATOM 294 CA ASP A 22 18.376 13.312 1.654 1.00 0.00 C ATOM 295 C ASP A 22 17.434 12.264 2.227 1.00 0.00 C ATOM 296 O ASP A 22 16.978 11.376 1.536 1.00 0.00 O ATOM 297 CB ASP A 22 19.739 13.190 2.337 1.00 0.00 C ATOM 298 CG ASP A 22 20.849 13.382 1.302 1.00 0.00 C ATOM 299 OD1 ASP A 22 20.814 14.382 0.604 1.00 0.00 O ATOM 300 OD2 ASP A 22 21.715 12.526 1.227 1.00 0.00 O ATOM 0 H ASP A 22 18.405 15.281 2.474 1.00 0.00 H new ATOM 0 HA ASP A 22 18.473 13.142 0.582 1.00 0.00 H new ATOM 0 HB2 ASP A 22 19.830 13.937 3.126 1.00 0.00 H new ATOM 0 HB3 ASP A 22 19.834 12.213 2.810 1.00 0.00 H new ATOM 305 N VAL A 23 17.187 12.330 3.490 1.00 0.00 N ATOM 306 CA VAL A 23 16.327 11.311 4.136 1.00 0.00 C ATOM 307 C VAL A 23 15.131 11.960 4.812 1.00 0.00 C ATOM 308 O VAL A 23 14.092 11.351 4.972 1.00 0.00 O ATOM 309 CB VAL A 23 17.200 10.629 5.159 1.00 0.00 C ATOM 310 CG1 VAL A 23 17.786 11.698 6.048 1.00 0.00 C ATOM 311 CG2 VAL A 23 16.414 9.619 6.001 1.00 0.00 C ATOM 0 H VAL A 23 17.545 13.052 4.115 1.00 0.00 H new ATOM 0 HA VAL A 23 15.931 10.606 3.405 1.00 0.00 H new ATOM 0 HB VAL A 23 17.983 10.071 4.646 1.00 0.00 H new ATOM 0 HG11 VAL A 23 18.424 11.236 6.801 1.00 0.00 H new ATOM 0 HG12 VAL A 23 18.377 12.388 5.446 1.00 0.00 H new ATOM 0 HG13 VAL A 23 16.981 12.243 6.540 1.00 0.00 H new ATOM 0 HG21 VAL A 23 17.081 9.151 6.725 1.00 0.00 H new ATOM 0 HG22 VAL A 23 15.610 10.132 6.528 1.00 0.00 H new ATOM 0 HG23 VAL A 23 15.991 8.854 5.350 1.00 0.00 H new ATOM 321 N PHE A 24 15.256 13.185 5.212 1.00 0.00 N ATOM 322 CA PHE A 24 14.107 13.843 5.872 1.00 0.00 C ATOM 323 C PHE A 24 13.346 14.692 4.853 1.00 0.00 C ATOM 324 O PHE A 24 13.686 15.832 4.604 1.00 0.00 O ATOM 325 CB PHE A 24 14.581 14.746 7.009 1.00 0.00 C ATOM 326 CG PHE A 24 15.925 14.314 7.534 1.00 0.00 C ATOM 327 CD1 PHE A 24 17.098 14.722 6.890 1.00 0.00 C ATOM 328 CD2 PHE A 24 16.012 13.554 8.708 1.00 0.00 C ATOM 329 CE1 PHE A 24 18.324 14.371 7.407 1.00 0.00 C ATOM 330 CE2 PHE A 24 17.245 13.218 9.218 1.00 0.00 C ATOM 331 CZ PHE A 24 18.399 13.631 8.564 1.00 0.00 C ATOM 0 H PHE A 24 16.095 13.756 5.112 1.00 0.00 H new ATOM 0 HA PHE A 24 13.456 13.068 6.278 1.00 0.00 H new ATOM 0 HB2 PHE A 24 14.641 15.776 6.656 1.00 0.00 H new ATOM 0 HB3 PHE A 24 13.850 14.728 7.818 1.00 0.00 H new ATOM 0 HD1 PHE A 24 17.041 15.312 5.987 1.00 0.00 H new ATOM 0 HD2 PHE A 24 15.113 13.232 9.212 1.00 0.00 H new ATOM 0 HE1 PHE A 24 19.229 14.677 6.903 1.00 0.00 H new ATOM 0 HE2 PHE A 24 17.315 12.635 10.124 1.00 0.00 H new ATOM 0 HZ PHE A 24 19.365 13.368 8.968 1.00 0.00 H new ATOM 341 N GLN A 25 12.314 14.151 4.267 1.00 0.00 N ATOM 342 CA GLN A 25 11.534 14.926 3.279 1.00 0.00 C ATOM 343 C GLN A 25 10.059 14.539 3.398 1.00 0.00 C ATOM 344 O GLN A 25 9.595 14.143 4.448 1.00 0.00 O ATOM 345 CB GLN A 25 12.053 14.606 1.880 1.00 0.00 C ATOM 346 CG GLN A 25 12.431 15.909 1.177 1.00 0.00 C ATOM 347 CD GLN A 25 12.926 15.600 -0.236 1.00 0.00 C ATOM 348 OE1 GLN A 25 14.077 15.827 -0.553 1.00 0.00 O ATOM 349 NE2 GLN A 25 12.100 15.085 -1.104 1.00 0.00 N ATOM 0 H GLN A 25 11.981 13.202 4.435 1.00 0.00 H new ATOM 0 HA GLN A 25 11.639 15.995 3.464 1.00 0.00 H new ATOM 0 HB2 GLN A 25 12.919 13.947 1.942 1.00 0.00 H new ATOM 0 HB3 GLN A 25 11.291 14.077 1.308 1.00 0.00 H new ATOM 0 HG2 GLN A 25 11.569 16.575 1.135 1.00 0.00 H new ATOM 0 HG3 GLN A 25 13.207 16.427 1.741 1.00 0.00 H new ATOM 0 HE21 GLN A 25 11.134 14.894 -0.838 1.00 0.00 H new ATOM 0 HE22 GLN A 25 12.420 14.873 -2.049 1.00 0.00 H new ATOM 415 N LYS A 31 1.624 11.743 3.904 1.00 0.00 N ATOM 416 CA LYS A 31 2.390 10.909 4.873 1.00 0.00 C ATOM 417 C LYS A 31 3.873 11.280 4.804 1.00 0.00 C ATOM 418 O LYS A 31 4.507 11.152 3.776 1.00 0.00 O ATOM 419 CB LYS A 31 2.215 9.430 4.520 1.00 0.00 C ATOM 420 CG LYS A 31 3.074 8.577 5.455 1.00 0.00 C ATOM 421 CD LYS A 31 3.660 7.398 4.676 1.00 0.00 C ATOM 422 CE LYS A 31 2.650 6.249 4.652 1.00 0.00 C ATOM 423 NZ LYS A 31 2.351 5.879 3.239 1.00 0.00 N ATOM 0 HA LYS A 31 2.019 11.088 5.882 1.00 0.00 H new ATOM 0 HB2 LYS A 31 1.167 9.145 4.611 1.00 0.00 H new ATOM 0 HB3 LYS A 31 2.504 9.256 3.484 1.00 0.00 H new ATOM 0 HG2 LYS A 31 3.876 9.180 5.880 1.00 0.00 H new ATOM 0 HG3 LYS A 31 2.472 8.213 6.288 1.00 0.00 H new ATOM 0 HD2 LYS A 31 3.902 7.705 3.658 1.00 0.00 H new ATOM 0 HD3 LYS A 31 4.590 7.069 5.139 1.00 0.00 H new ATOM 0 HE2 LYS A 31 3.050 5.388 5.188 1.00 0.00 H new ATOM 0 HE3 LYS A 31 1.734 6.545 5.163 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 1.664 5.098 3.222 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 1.952 6.701 2.742 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 3.227 5.580 2.766 1.00 0.00 H new ATOM 437 N ALA A 32 4.431 11.740 5.891 1.00 0.00 N ATOM 438 CA ALA A 32 5.872 12.120 5.887 1.00 0.00 C ATOM 439 C ALA A 32 6.705 10.975 6.470 1.00 0.00 C ATOM 440 O ALA A 32 6.952 10.918 7.658 1.00 0.00 O ATOM 441 CB ALA A 32 6.071 13.377 6.736 1.00 0.00 C ATOM 0 H ALA A 32 3.951 11.869 6.782 1.00 0.00 H new ATOM 0 HA ALA A 32 6.191 12.317 4.864 1.00 0.00 H new ATOM 0 HB1 ALA A 32 7.125 13.655 6.733 1.00 0.00 H new ATOM 0 HB2 ALA A 32 5.479 14.193 6.322 1.00 0.00 H new ATOM 0 HB3 ALA A 32 5.751 13.180 7.759 1.00 0.00 H new ATOM 447 N LYS A 33 7.140 10.064 5.643 1.00 0.00 N ATOM 448 CA LYS A 33 7.958 8.926 6.151 1.00 0.00 C ATOM 449 C LYS A 33 9.422 9.139 5.763 1.00 0.00 C ATOM 450 O LYS A 33 9.805 10.199 5.310 1.00 0.00 O ATOM 451 CB LYS A 33 7.452 7.620 5.535 1.00 0.00 C ATOM 452 CG LYS A 33 7.356 7.774 4.017 1.00 0.00 C ATOM 453 CD LYS A 33 7.013 6.422 3.389 1.00 0.00 C ATOM 454 CE LYS A 33 6.793 6.596 1.885 1.00 0.00 C ATOM 455 NZ LYS A 33 5.989 5.454 1.365 1.00 0.00 N ATOM 0 H LYS A 33 6.965 10.058 4.638 1.00 0.00 H new ATOM 0 HA LYS A 33 7.873 8.873 7.236 1.00 0.00 H new ATOM 0 HB2 LYS A 33 8.127 6.802 5.786 1.00 0.00 H new ATOM 0 HB3 LYS A 33 6.476 7.366 5.948 1.00 0.00 H new ATOM 0 HG2 LYS A 33 6.593 8.509 3.763 1.00 0.00 H new ATOM 0 HG3 LYS A 33 8.300 8.144 3.618 1.00 0.00 H new ATOM 0 HD2 LYS A 33 7.819 5.711 3.569 1.00 0.00 H new ATOM 0 HD3 LYS A 33 6.116 6.011 3.853 1.00 0.00 H new ATOM 0 HE2 LYS A 33 6.278 7.536 1.688 1.00 0.00 H new ATOM 0 HE3 LYS A 33 7.752 6.644 1.369 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 5.839 5.572 0.343 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 6.497 4.564 1.540 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 5.069 5.428 1.849 1.00 0.00 H new ATOM 469 N VAL A 34 10.245 8.140 5.934 1.00 0.00 N ATOM 470 CA VAL A 34 11.682 8.291 5.572 1.00 0.00 C ATOM 471 C VAL A 34 11.873 8.049 4.080 1.00 0.00 C ATOM 472 O VAL A 34 11.227 7.209 3.485 1.00 0.00 O ATOM 473 CB VAL A 34 12.526 7.282 6.334 1.00 0.00 C ATOM 474 CG1 VAL A 34 12.139 5.871 5.931 1.00 0.00 C ATOM 475 CG2 VAL A 34 13.977 7.494 5.963 1.00 0.00 C ATOM 0 H VAL A 34 9.984 7.228 6.308 1.00 0.00 H new ATOM 0 HA VAL A 34 11.993 9.303 5.830 1.00 0.00 H new ATOM 0 HB VAL A 34 12.368 7.415 7.404 1.00 0.00 H new ATOM 0 HG11 VAL A 34 12.749 5.155 6.482 1.00 0.00 H new ATOM 0 HG12 VAL A 34 11.087 5.703 6.160 1.00 0.00 H new ATOM 0 HG13 VAL A 34 12.303 5.740 4.861 1.00 0.00 H new ATOM 0 HG21 VAL A 34 14.598 6.778 6.501 1.00 0.00 H new ATOM 0 HG22 VAL A 34 14.103 7.350 4.890 1.00 0.00 H new ATOM 0 HG23 VAL A 34 14.277 8.507 6.230 1.00 0.00 H new ATOM 485 N LEU A 35 12.771 8.770 3.476 1.00 0.00 N ATOM 486 CA LEU A 35 13.041 8.597 2.048 1.00 0.00 C ATOM 487 C LEU A 35 14.374 7.867 1.955 1.00 0.00 C ATOM 488 O LEU A 35 14.589 7.009 1.122 1.00 0.00 O ATOM 489 CB LEU A 35 13.106 10.006 1.471 1.00 0.00 C ATOM 490 CG LEU A 35 14.523 10.387 1.092 1.00 0.00 C ATOM 491 CD1 LEU A 35 14.944 9.608 -0.150 1.00 0.00 C ATOM 492 CD2 LEU A 35 14.571 11.888 0.826 1.00 0.00 C ATOM 0 H LEU A 35 13.336 9.486 3.933 1.00 0.00 H new ATOM 0 HA LEU A 35 12.293 8.023 1.501 1.00 0.00 H new ATOM 0 HB2 LEU A 35 12.464 10.070 0.593 1.00 0.00 H new ATOM 0 HB3 LEU A 35 12.720 10.717 2.201 1.00 0.00 H new ATOM 0 HG LEU A 35 15.211 10.144 1.902 1.00 0.00 H new ATOM 0 HD11 LEU A 35 15.963 9.882 -0.423 1.00 0.00 H new ATOM 0 HD12 LEU A 35 14.899 8.539 0.058 1.00 0.00 H new ATOM 0 HD13 LEU A 35 14.271 9.846 -0.974 1.00 0.00 H new ATOM 0 HD21 LEU A 35 15.586 12.177 0.552 1.00 0.00 H new ATOM 0 HD22 LEU A 35 13.891 12.135 0.011 1.00 0.00 H new ATOM 0 HD23 LEU A 35 14.271 12.427 1.725 1.00 0.00 H new ATOM 504 N GLN A 36 15.258 8.212 2.846 1.00 0.00 N ATOM 505 CA GLN A 36 16.596 7.548 2.872 1.00 0.00 C ATOM 506 C GLN A 36 16.658 6.579 4.065 1.00 0.00 C ATOM 507 O GLN A 36 16.237 6.905 5.149 1.00 0.00 O ATOM 508 CB GLN A 36 17.725 8.575 3.005 1.00 0.00 C ATOM 509 CG GLN A 36 18.735 8.371 1.877 1.00 0.00 C ATOM 510 CD GLN A 36 18.656 9.542 0.896 1.00 0.00 C ATOM 511 OE1 GLN A 36 19.431 10.578 1.071 1.00 0.00 O flip ATOM 512 NE2 GLN A 36 17.882 9.515 -0.040 1.00 0.00 N flip ATOM 0 H GLN A 36 15.115 8.926 3.560 1.00 0.00 H new ATOM 0 HA GLN A 36 16.727 7.009 1.933 1.00 0.00 H new ATOM 0 HB2 GLN A 36 17.318 9.586 2.965 1.00 0.00 H new ATOM 0 HB3 GLN A 36 18.217 8.467 3.972 1.00 0.00 H new ATOM 0 HG2 GLN A 36 19.742 8.295 2.287 1.00 0.00 H new ATOM 0 HG3 GLN A 36 18.531 7.435 1.358 1.00 0.00 H new ATOM 0 HE21 GLN A 36 17.276 8.706 -0.178 1.00 0.00 H new ATOM 0 HE22 GLN A 36 17.838 10.301 -0.688 1.00 0.00 H new ATOM 521 N PRO A 37 17.188 5.416 3.819 1.00 0.00 N ATOM 522 CA PRO A 37 17.319 4.355 4.835 1.00 0.00 C ATOM 523 C PRO A 37 18.507 4.618 5.746 1.00 0.00 C ATOM 524 O PRO A 37 18.363 4.997 6.892 1.00 0.00 O ATOM 525 CB PRO A 37 17.579 3.099 4.004 1.00 0.00 C ATOM 526 CG PRO A 37 18.148 3.587 2.649 1.00 0.00 C ATOM 527 CD PRO A 37 17.724 5.059 2.505 1.00 0.00 C ATOM 0 HA PRO A 37 16.442 4.283 5.479 1.00 0.00 H new ATOM 0 HB2 PRO A 37 18.285 2.439 4.507 1.00 0.00 H new ATOM 0 HB3 PRO A 37 16.660 2.531 3.858 1.00 0.00 H new ATOM 0 HG2 PRO A 37 19.234 3.492 2.627 1.00 0.00 H new ATOM 0 HG3 PRO A 37 17.758 2.988 1.826 1.00 0.00 H new ATOM 0 HD2 PRO A 37 18.570 5.691 2.236 1.00 0.00 H new ATOM 0 HD3 PRO A 37 16.974 5.181 1.724 1.00 0.00 H new ATOM 535 N GLU A 38 19.681 4.422 5.236 1.00 0.00 N ATOM 536 CA GLU A 38 20.890 4.662 6.057 1.00 0.00 C ATOM 537 C GLU A 38 21.292 6.126 5.935 1.00 0.00 C ATOM 538 O GLU A 38 22.405 6.445 5.566 1.00 0.00 O ATOM 539 CB GLU A 38 22.034 3.767 5.575 1.00 0.00 C ATOM 540 CG GLU A 38 21.740 2.313 5.947 1.00 0.00 C ATOM 541 CD GLU A 38 21.836 1.437 4.696 1.00 0.00 C ATOM 542 OE1 GLU A 38 20.876 1.405 3.944 1.00 0.00 O ATOM 543 OE2 GLU A 38 22.869 0.815 4.511 1.00 0.00 O ATOM 0 H GLU A 38 19.858 4.105 4.283 1.00 0.00 H new ATOM 0 HA GLU A 38 20.676 4.427 7.100 1.00 0.00 H new ATOM 0 HB2 GLU A 38 22.152 3.860 4.495 1.00 0.00 H new ATOM 0 HB3 GLU A 38 22.973 4.086 6.027 1.00 0.00 H new ATOM 0 HG2 GLU A 38 22.449 1.969 6.700 1.00 0.00 H new ATOM 0 HG3 GLU A 38 20.745 2.232 6.385 1.00 0.00 H new ATOM 550 N THR A 39 20.410 7.026 6.283 1.00 0.00 N ATOM 551 CA THR A 39 20.786 8.469 6.224 1.00 0.00 C ATOM 552 C THR A 39 22.014 8.704 7.103 1.00 0.00 C ATOM 553 O THR A 39 21.918 8.822 8.308 1.00 0.00 O ATOM 554 CB THR A 39 19.645 9.322 6.750 1.00 0.00 C ATOM 555 OG1 THR A 39 20.103 10.652 6.915 1.00 0.00 O ATOM 556 CG2 THR A 39 19.186 8.760 8.095 1.00 0.00 C ATOM 0 H THR A 39 19.461 6.829 6.601 1.00 0.00 H new ATOM 0 HA THR A 39 21.001 8.740 5.190 1.00 0.00 H new ATOM 0 HB THR A 39 18.810 9.312 6.049 1.00 0.00 H new ATOM 0 HG1 THR A 39 20.533 10.744 7.791 1.00 0.00 H new ATOM 0 HG21 THR A 39 18.366 9.366 8.482 1.00 0.00 H new ATOM 0 HG22 THR A 39 18.847 7.732 7.963 1.00 0.00 H new ATOM 0 HG23 THR A 39 20.017 8.781 8.800 1.00 0.00 H new ATOM 564 N ASP A 40 23.168 8.787 6.505 1.00 0.00 N ATOM 565 CA ASP A 40 24.400 9.032 7.300 1.00 0.00 C ATOM 566 C ASP A 40 24.619 10.539 7.424 1.00 0.00 C ATOM 567 O ASP A 40 25.376 11.001 8.255 1.00 0.00 O ATOM 568 CB ASP A 40 25.593 8.395 6.603 1.00 0.00 C ATOM 569 CG ASP A 40 26.149 7.262 7.468 1.00 0.00 C ATOM 570 OD1 ASP A 40 25.460 6.853 8.388 1.00 0.00 O ATOM 571 OD2 ASP A 40 27.253 6.822 7.195 1.00 0.00 O ATOM 0 H ASP A 40 23.311 8.696 5.499 1.00 0.00 H new ATOM 0 HA ASP A 40 24.293 8.594 8.292 1.00 0.00 H new ATOM 0 HB2 ASP A 40 25.294 8.009 5.629 1.00 0.00 H new ATOM 0 HB3 ASP A 40 26.365 9.143 6.426 1.00 0.00 H new ATOM 576 N LEU A 41 23.962 11.308 6.595 1.00 0.00 N ATOM 577 CA LEU A 41 24.127 12.789 6.652 1.00 0.00 C ATOM 578 C LEU A 41 24.161 13.251 8.112 1.00 0.00 C ATOM 579 O LEU A 41 23.764 12.527 9.003 1.00 0.00 O ATOM 580 CB LEU A 41 22.970 13.486 5.916 1.00 0.00 C ATOM 581 CG LEU A 41 21.639 12.783 6.200 1.00 0.00 C ATOM 582 CD1 LEU A 41 21.127 13.131 7.588 1.00 0.00 C ATOM 583 CD2 LEU A 41 20.587 13.236 5.190 1.00 0.00 C ATOM 0 H LEU A 41 23.317 10.972 5.880 1.00 0.00 H new ATOM 0 HA LEU A 41 25.065 13.055 6.165 1.00 0.00 H new ATOM 0 HB2 LEU A 41 22.910 14.528 6.230 1.00 0.00 H new ATOM 0 HB3 LEU A 41 23.164 13.487 4.843 1.00 0.00 H new ATOM 0 HG LEU A 41 21.810 11.709 6.127 1.00 0.00 H new ATOM 0 HD11 LEU A 41 20.181 12.620 7.766 1.00 0.00 H new ATOM 0 HD12 LEU A 41 21.856 12.815 8.334 1.00 0.00 H new ATOM 0 HD13 LEU A 41 20.976 14.208 7.661 1.00 0.00 H new ATOM 0 HD21 LEU A 41 19.643 12.732 5.397 1.00 0.00 H new ATOM 0 HD22 LEU A 41 20.448 14.314 5.268 1.00 0.00 H new ATOM 0 HD23 LEU A 41 20.918 12.985 4.182 1.00 0.00 H new ATOM 595 N PRO A 42 24.648 14.447 8.309 1.00 0.00 N ATOM 596 CA PRO A 42 24.757 15.055 9.645 1.00 0.00 C ATOM 597 C PRO A 42 23.437 15.723 10.041 1.00 0.00 C ATOM 598 O PRO A 42 23.351 16.380 11.060 1.00 0.00 O ATOM 599 CB PRO A 42 25.830 16.126 9.454 1.00 0.00 C ATOM 600 CG PRO A 42 25.833 16.472 7.945 1.00 0.00 C ATOM 601 CD PRO A 42 25.154 15.300 7.217 1.00 0.00 C ATOM 0 HA PRO A 42 24.992 14.328 10.422 1.00 0.00 H new ATOM 0 HB2 PRO A 42 25.610 17.008 10.055 1.00 0.00 H new ATOM 0 HB3 PRO A 42 26.806 15.759 9.771 1.00 0.00 H new ATOM 0 HG2 PRO A 42 25.297 17.403 7.761 1.00 0.00 H new ATOM 0 HG3 PRO A 42 26.851 16.613 7.583 1.00 0.00 H new ATOM 0 HD2 PRO A 42 24.345 15.645 6.573 1.00 0.00 H new ATOM 0 HD3 PRO A 42 25.859 14.761 6.584 1.00 0.00 H new ATOM 609 N CYS A 43 22.414 15.594 9.238 1.00 0.00 N ATOM 610 CA CYS A 43 21.124 16.268 9.589 1.00 0.00 C ATOM 611 C CYS A 43 20.181 15.312 10.337 1.00 0.00 C ATOM 612 O CYS A 43 19.149 15.724 10.832 1.00 0.00 O ATOM 613 CB CYS A 43 20.407 16.798 8.333 1.00 0.00 C ATOM 614 SG CYS A 43 21.488 16.757 6.871 1.00 0.00 S ATOM 0 H CYS A 43 22.411 15.061 8.368 1.00 0.00 H new ATOM 0 HA CYS A 43 21.375 17.107 10.238 1.00 0.00 H new ATOM 0 HB2 CYS A 43 19.516 16.199 8.143 1.00 0.00 H new ATOM 0 HB3 CYS A 43 20.073 17.820 8.509 1.00 0.00 H new ATOM 619 N ALA A 44 20.493 14.044 10.422 1.00 0.00 N ATOM 620 CA ALA A 44 19.563 13.118 11.128 1.00 0.00 C ATOM 621 C ALA A 44 19.982 12.983 12.584 1.00 0.00 C ATOM 622 O ALA A 44 19.241 12.492 13.414 1.00 0.00 O ATOM 623 CB ALA A 44 19.549 11.761 10.413 1.00 0.00 C ATOM 0 H ALA A 44 21.337 13.617 10.040 1.00 0.00 H new ATOM 0 HA ALA A 44 18.550 13.519 11.108 1.00 0.00 H new ATOM 0 HB1 ALA A 44 18.869 11.084 10.930 1.00 0.00 H new ATOM 0 HB2 ALA A 44 19.215 11.895 9.384 1.00 0.00 H new ATOM 0 HB3 ALA A 44 20.553 11.338 10.416 1.00 0.00 H new ATOM 629 N LYS A 45 21.139 13.473 12.916 1.00 0.00 N ATOM 630 CA LYS A 45 21.578 13.441 14.311 1.00 0.00 C ATOM 631 C LYS A 45 20.597 14.295 15.080 1.00 0.00 C ATOM 632 O LYS A 45 20.086 13.934 16.121 1.00 0.00 O ATOM 633 CB LYS A 45 22.943 14.082 14.367 1.00 0.00 C ATOM 634 CG LYS A 45 23.886 13.251 15.239 1.00 0.00 C ATOM 635 CD LYS A 45 24.464 14.131 16.349 1.00 0.00 C ATOM 636 CE LYS A 45 23.477 14.195 17.516 1.00 0.00 C ATOM 637 NZ LYS A 45 24.053 15.029 18.609 1.00 0.00 N ATOM 0 H LYS A 45 21.799 13.897 12.264 1.00 0.00 H new ATOM 0 HA LYS A 45 21.623 12.431 14.718 1.00 0.00 H new ATOM 0 HB2 LYS A 45 23.352 14.171 13.360 1.00 0.00 H new ATOM 0 HB3 LYS A 45 22.861 15.092 14.768 1.00 0.00 H new ATOM 0 HG2 LYS A 45 23.349 12.407 15.672 1.00 0.00 H new ATOM 0 HG3 LYS A 45 24.691 12.838 14.631 1.00 0.00 H new ATOM 0 HD2 LYS A 45 25.418 13.728 16.688 1.00 0.00 H new ATOM 0 HD3 LYS A 45 24.659 15.134 15.968 1.00 0.00 H new ATOM 0 HE2 LYS A 45 22.530 14.618 17.182 1.00 0.00 H new ATOM 0 HE3 LYS A 45 23.266 13.191 17.883 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 23.382 15.073 19.403 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 24.946 14.607 18.934 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 24.233 15.990 18.254 1.00 0.00 H new ATOM 651 N ASP A 46 20.326 15.436 14.524 1.00 0.00 N ATOM 652 CA ASP A 46 19.365 16.372 15.142 1.00 0.00 C ATOM 653 C ASP A 46 17.949 15.910 14.807 1.00 0.00 C ATOM 654 O ASP A 46 17.035 16.050 15.596 1.00 0.00 O ATOM 655 CB ASP A 46 19.588 17.776 14.600 1.00 0.00 C ATOM 656 CG ASP A 46 19.907 18.726 15.756 1.00 0.00 C ATOM 657 OD1 ASP A 46 21.042 18.723 16.203 1.00 0.00 O ATOM 658 OD2 ASP A 46 19.011 19.440 16.174 1.00 0.00 O ATOM 0 H ASP A 46 20.739 15.763 13.651 1.00 0.00 H new ATOM 0 HA ASP A 46 19.507 16.387 16.223 1.00 0.00 H new ATOM 0 HB2 ASP A 46 20.407 17.774 13.881 1.00 0.00 H new ATOM 0 HB3 ASP A 46 18.699 18.118 14.069 1.00 0.00 H new ATOM 663 N ALA A 47 17.761 15.349 13.640 1.00 0.00 N ATOM 664 CA ALA A 47 16.406 14.868 13.261 1.00 0.00 C ATOM 665 C ALA A 47 15.846 14.024 14.405 1.00 0.00 C ATOM 666 O ALA A 47 14.660 14.016 14.664 1.00 0.00 O ATOM 667 CB ALA A 47 16.493 14.003 12.003 1.00 0.00 C ATOM 0 H ALA A 47 18.487 15.205 12.938 1.00 0.00 H new ATOM 0 HA ALA A 47 15.759 15.723 13.066 1.00 0.00 H new ATOM 0 HB1 ALA A 47 15.497 13.654 11.732 1.00 0.00 H new ATOM 0 HB2 ALA A 47 16.907 14.592 11.184 1.00 0.00 H new ATOM 0 HB3 ALA A 47 17.138 13.145 12.195 1.00 0.00 H new ATOM 673 N ALA A 48 16.695 13.310 15.095 1.00 0.00 N ATOM 674 CA ALA A 48 16.212 12.470 16.221 1.00 0.00 C ATOM 675 C ALA A 48 15.535 13.366 17.257 1.00 0.00 C ATOM 676 O ALA A 48 14.468 13.067 17.753 1.00 0.00 O ATOM 677 CB ALA A 48 17.402 11.755 16.860 1.00 0.00 C ATOM 0 H ALA A 48 17.700 13.274 14.925 1.00 0.00 H new ATOM 0 HA ALA A 48 15.499 11.731 15.856 1.00 0.00 H new ATOM 0 HB1 ALA A 48 17.054 11.137 17.687 1.00 0.00 H new ATOM 0 HB2 ALA A 48 17.890 11.125 16.116 1.00 0.00 H new ATOM 0 HB3 ALA A 48 18.113 12.493 17.233 1.00 0.00 H new ATOM 683 N ASP A 49 16.153 14.466 17.586 1.00 0.00 N ATOM 684 CA ASP A 49 15.559 15.386 18.585 1.00 0.00 C ATOM 685 C ASP A 49 14.597 16.356 17.892 1.00 0.00 C ATOM 686 O ASP A 49 14.013 17.217 18.519 1.00 0.00 O ATOM 687 CB ASP A 49 16.671 16.179 19.274 1.00 0.00 C ATOM 688 CG ASP A 49 16.949 15.579 20.654 1.00 0.00 C ATOM 689 OD1 ASP A 49 17.669 14.597 20.717 1.00 0.00 O ATOM 690 OD2 ASP A 49 16.437 16.113 21.624 1.00 0.00 O ATOM 0 H ASP A 49 17.049 14.765 17.201 1.00 0.00 H new ATOM 0 HA ASP A 49 15.011 14.804 19.326 1.00 0.00 H new ATOM 0 HB2 ASP A 49 17.576 16.157 18.668 1.00 0.00 H new ATOM 0 HB3 ASP A 49 16.379 17.224 19.373 1.00 0.00 H new ATOM 695 N SER A 50 14.430 16.226 16.604 1.00 0.00 N ATOM 696 CA SER A 50 13.508 17.144 15.877 1.00 0.00 C ATOM 697 C SER A 50 12.216 16.402 15.529 1.00 0.00 C ATOM 698 O SER A 50 11.176 16.646 16.107 1.00 0.00 O ATOM 699 CB SER A 50 14.183 17.627 14.592 1.00 0.00 C ATOM 700 OG SER A 50 15.259 18.495 14.925 1.00 0.00 O ATOM 0 H SER A 50 14.891 15.525 16.025 1.00 0.00 H new ATOM 0 HA SER A 50 13.273 18.000 16.509 1.00 0.00 H new ATOM 0 HB2 SER A 50 14.551 16.776 14.019 1.00 0.00 H new ATOM 0 HB3 SER A 50 13.462 18.148 13.962 1.00 0.00 H new ATOM 0 HG SER A 50 16.034 17.964 15.203 1.00 0.00 H new ATOM 706 N CYS A 51 12.277 15.499 14.586 1.00 0.00 N ATOM 707 CA CYS A 51 11.059 14.734 14.191 1.00 0.00 C ATOM 708 C CYS A 51 10.252 14.364 15.444 1.00 0.00 C ATOM 709 O CYS A 51 10.746 13.667 16.308 1.00 0.00 O ATOM 710 CB CYS A 51 11.488 13.458 13.457 1.00 0.00 C ATOM 711 SG CYS A 51 10.031 12.481 13.005 1.00 0.00 S ATOM 0 H CYS A 51 13.123 15.258 14.070 1.00 0.00 H new ATOM 0 HA CYS A 51 10.437 15.344 13.535 1.00 0.00 H new ATOM 0 HB2 CYS A 51 12.054 13.717 12.562 1.00 0.00 H new ATOM 0 HB3 CYS A 51 12.148 12.868 14.093 1.00 0.00 H new ATOM 0 HG CYS A 51 9.173 13.240 12.390 1.00 0.00 H new ATOM 716 N PRO A 52 9.033 14.848 15.511 1.00 0.00 N ATOM 717 CA PRO A 52 8.141 14.588 16.655 1.00 0.00 C ATOM 718 C PRO A 52 7.557 13.176 16.574 1.00 0.00 C ATOM 719 O PRO A 52 7.030 12.659 17.539 1.00 0.00 O ATOM 720 CB PRO A 52 7.044 15.644 16.506 1.00 0.00 C ATOM 721 CG PRO A 52 7.048 16.071 15.020 1.00 0.00 C ATOM 722 CD PRO A 52 8.431 15.692 14.458 1.00 0.00 C ATOM 0 HA PRO A 52 8.653 14.646 17.616 1.00 0.00 H new ATOM 0 HB2 PRO A 52 6.073 15.238 16.791 1.00 0.00 H new ATOM 0 HB3 PRO A 52 7.236 16.498 17.156 1.00 0.00 H new ATOM 0 HG2 PRO A 52 6.254 15.566 14.469 1.00 0.00 H new ATOM 0 HG3 PRO A 52 6.871 17.142 14.924 1.00 0.00 H new ATOM 0 HD2 PRO A 52 8.343 15.151 13.516 1.00 0.00 H new ATOM 0 HD3 PRO A 52 9.037 16.577 14.262 1.00 0.00 H new ATOM 730 N THR A 53 7.646 12.543 15.437 1.00 0.00 N ATOM 731 CA THR A 53 7.094 11.167 15.318 1.00 0.00 C ATOM 732 C THR A 53 8.189 10.144 15.577 1.00 0.00 C ATOM 733 O THR A 53 7.956 8.959 15.442 1.00 0.00 O ATOM 734 CB THR A 53 6.478 10.956 13.931 1.00 0.00 C ATOM 735 OG1 THR A 53 5.738 9.747 13.937 1.00 0.00 O ATOM 736 CG2 THR A 53 7.560 10.874 12.859 1.00 0.00 C ATOM 0 H THR A 53 8.075 12.917 14.591 1.00 0.00 H new ATOM 0 HA THR A 53 6.310 11.036 16.063 1.00 0.00 H new ATOM 0 HB THR A 53 5.830 11.802 13.704 1.00 0.00 H new ATOM 0 HG1 THR A 53 6.243 9.057 14.416 1.00 0.00 H new ATOM 0 HG21 THR A 53 7.096 10.724 11.884 1.00 0.00 H new ATOM 0 HG22 THR A 53 8.133 11.801 12.849 1.00 0.00 H new ATOM 0 HG23 THR A 53 8.225 10.038 13.077 1.00 0.00 H new ATOM 744 N GLY A 54 9.380 10.584 15.959 1.00 0.00 N ATOM 745 CA GLY A 54 10.498 9.615 16.226 1.00 0.00 C ATOM 746 C GLY A 54 10.318 8.449 15.272 1.00 0.00 C ATOM 747 O GLY A 54 10.364 7.292 15.641 1.00 0.00 O ATOM 0 H GLY A 54 9.619 11.566 16.095 1.00 0.00 H new ATOM 0 HA2 GLY A 54 11.466 10.092 16.072 1.00 0.00 H new ATOM 0 HA3 GLY A 54 10.472 9.273 17.261 1.00 0.00 H new ATOM 751 N ALA A 55 10.048 8.779 14.048 1.00 0.00 N ATOM 752 CA ALA A 55 9.780 7.745 13.029 1.00 0.00 C ATOM 753 C ALA A 55 11.080 7.340 12.326 1.00 0.00 C ATOM 754 O ALA A 55 11.194 6.243 11.817 1.00 0.00 O ATOM 755 CB ALA A 55 8.748 8.314 12.056 1.00 0.00 C ATOM 0 H ALA A 55 10.001 9.739 13.707 1.00 0.00 H new ATOM 0 HA ALA A 55 9.382 6.838 13.484 1.00 0.00 H new ATOM 0 HB1 ALA A 55 8.526 7.574 11.287 1.00 0.00 H new ATOM 0 HB2 ALA A 55 7.835 8.560 12.597 1.00 0.00 H new ATOM 0 HB3 ALA A 55 9.146 9.214 11.588 1.00 0.00 H new ATOM 761 N ILE A 56 12.082 8.180 12.338 1.00 0.00 N ATOM 762 CA ILE A 56 13.364 7.799 11.732 1.00 0.00 C ATOM 763 C ILE A 56 14.149 7.049 12.816 1.00 0.00 C ATOM 764 O ILE A 56 14.865 7.625 13.605 1.00 0.00 O ATOM 765 CB ILE A 56 14.089 9.057 11.267 1.00 0.00 C ATOM 766 CG1 ILE A 56 14.394 9.980 12.432 1.00 0.00 C ATOM 767 CG2 ILE A 56 13.194 9.791 10.272 1.00 0.00 C ATOM 768 CD1 ILE A 56 15.066 11.224 11.874 1.00 0.00 C ATOM 0 H ILE A 56 12.054 9.114 12.746 1.00 0.00 H new ATOM 0 HA ILE A 56 13.242 7.159 10.858 1.00 0.00 H new ATOM 0 HB ILE A 56 15.033 8.767 10.805 1.00 0.00 H new ATOM 0 HG12 ILE A 56 13.478 10.245 12.960 1.00 0.00 H new ATOM 0 HG13 ILE A 56 15.045 9.484 13.152 1.00 0.00 H new ATOM 0 HG21 ILE A 56 13.697 10.695 9.928 1.00 0.00 H new ATOM 0 HG22 ILE A 56 12.989 9.143 9.420 1.00 0.00 H new ATOM 0 HG23 ILE A 56 12.255 10.060 10.757 1.00 0.00 H new ATOM 0 HD11 ILE A 56 15.298 11.909 12.690 1.00 0.00 H new ATOM 0 HD12 ILE A 56 15.987 10.942 11.363 1.00 0.00 H new ATOM 0 HD13 ILE A 56 14.395 11.714 11.168 1.00 0.00 H new ATOM 780 N SER A 57 13.975 5.761 12.896 1.00 0.00 N ATOM 781 CA SER A 57 14.659 4.986 13.957 1.00 0.00 C ATOM 782 C SER A 57 16.011 4.473 13.476 1.00 0.00 C ATOM 783 O SER A 57 16.144 3.951 12.391 1.00 0.00 O ATOM 784 CB SER A 57 13.782 3.807 14.377 1.00 0.00 C ATOM 785 OG SER A 57 14.521 2.956 15.243 1.00 0.00 O ATOM 0 H SER A 57 13.386 5.213 12.269 1.00 0.00 H new ATOM 0 HA SER A 57 14.826 5.645 14.809 1.00 0.00 H new ATOM 0 HB2 SER A 57 12.885 4.168 14.881 1.00 0.00 H new ATOM 0 HB3 SER A 57 13.453 3.253 13.498 1.00 0.00 H new ATOM 0 HG SER A 57 13.960 2.200 15.515 1.00 0.00 H new ATOM 791 N VAL A 58 17.002 4.591 14.313 1.00 0.00 N ATOM 792 CA VAL A 58 18.348 4.112 13.996 1.00 0.00 C ATOM 793 C VAL A 58 18.477 2.647 14.339 1.00 0.00 C ATOM 794 O VAL A 58 18.689 2.248 15.467 1.00 0.00 O ATOM 795 CB VAL A 58 19.339 4.916 14.807 1.00 0.00 C ATOM 796 CG1 VAL A 58 18.844 4.975 16.252 1.00 0.00 C ATOM 797 CG2 VAL A 58 20.703 4.237 14.746 1.00 0.00 C ATOM 0 H VAL A 58 16.917 5.018 15.235 1.00 0.00 H new ATOM 0 HA VAL A 58 18.543 4.233 12.930 1.00 0.00 H new ATOM 0 HB VAL A 58 19.430 5.927 14.410 1.00 0.00 H new ATOM 0 HG11 VAL A 58 19.546 5.552 16.854 1.00 0.00 H new ATOM 0 HG12 VAL A 58 17.864 5.452 16.282 1.00 0.00 H new ATOM 0 HG13 VAL A 58 18.768 3.964 16.652 1.00 0.00 H new ATOM 0 HG21 VAL A 58 21.422 4.812 15.329 1.00 0.00 H new ATOM 0 HG22 VAL A 58 20.627 3.230 15.155 1.00 0.00 H new ATOM 0 HG23 VAL A 58 21.037 4.183 13.710 1.00 0.00 H new ATOM 807 N GLU A 59 18.427 1.869 13.324 1.00 0.00 N ATOM 808 CA GLU A 59 18.623 0.419 13.458 1.00 0.00 C ATOM 809 C GLU A 59 19.947 0.166 12.772 1.00 0.00 C ATOM 810 O GLU A 59 20.113 -0.749 11.991 1.00 0.00 O ATOM 811 CB GLU A 59 17.499 -0.327 12.761 1.00 0.00 C ATOM 812 CG GLU A 59 16.611 -0.999 13.805 1.00 0.00 C ATOM 813 CD GLU A 59 15.860 -2.168 13.165 1.00 0.00 C ATOM 814 OE1 GLU A 59 16.416 -3.253 13.124 1.00 0.00 O ATOM 815 OE2 GLU A 59 14.741 -1.958 12.725 1.00 0.00 O ATOM 0 H GLU A 59 18.252 2.186 12.370 1.00 0.00 H new ATOM 0 HA GLU A 59 18.621 0.080 14.494 1.00 0.00 H new ATOM 0 HB2 GLU A 59 16.910 0.363 12.157 1.00 0.00 H new ATOM 0 HB3 GLU A 59 17.910 -1.074 12.082 1.00 0.00 H new ATOM 0 HG2 GLU A 59 17.217 -1.356 14.638 1.00 0.00 H new ATOM 0 HG3 GLU A 59 15.902 -0.278 14.213 1.00 0.00 H new