USER MOD reduce.3.24.130724 H: found=0, std=0, add=236, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 237 hydrogens (5 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 8 SEP H2 : A 8 SEP N : A 7 VAL C :(H bumps) USER MOD Set 1.1: A 9 SER OG : rot 82:sc= 0.936 USER MOD Set 1.2: A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET CE :methyl -143:sc= -0.791 (180deg=-2.6!) USER MOD Single : A 1 MET N :NH3+ 170:sc= 1.26 (180deg=1.17) USER MOD Single : A 3 SER OG : rot 13:sc= 0.436 USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 6 CYS SG : rot 67:sc= 0.187 USER MOD Single : A 10 TYR OH : rot 180:sc= -1.38 USER MOD Single : A 14 LYS NZ :NH3+ -138:sc= 1.27 (180deg=0.112) USER MOD Single : A 15 SER OG : rot 164:sc= 1.35 USER MOD Single : A 17 ASN : amide:sc= -1.86 K(o=-1.9,f=-7.6!) USER MOD Single : A 18 LYS NZ :NH3+ 166:sc= 1.23 (180deg=1.01) USER MOD Single : A 21 SER OG : rot 180:sc= 0.236 USER MOD Single : A 22 LYS NZ :NH3+ 161:sc= 1.16 (180deg=0.922) USER MOD Single : A 23 THR OG1 : rot -44:sc= -0.453 USER MOD Single : A 24 CYS SG : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 177:sc= 1.2 (180deg=1.06) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 3.649 -2.318 12.546 1.00 3.14 N ATOM 2 CA MET A 1 2.360 -1.570 12.436 1.00 2.70 C ATOM 3 C MET A 1 2.534 -0.134 12.951 1.00 2.24 C ATOM 4 O MET A 1 2.354 0.144 14.123 1.00 2.48 O ATOM 5 CB MET A 1 1.363 -2.348 13.306 1.00 3.30 C ATOM 6 CG MET A 1 0.334 -3.043 12.410 1.00 3.59 C ATOM 7 SD MET A 1 1.138 -4.371 11.477 1.00 4.21 S ATOM 8 CE MET A 1 1.245 -3.509 9.888 1.00 4.66 C ATOM 0 H1 MET A 1 3.482 -3.327 12.357 1.00 3.14 H new ATOM 0 H2 MET A 1 4.328 -1.944 11.853 1.00 3.14 H new ATOM 0 H3 MET A 1 4.035 -2.205 13.505 1.00 3.14 H new ATOM 0 HA MET A 1 2.015 -1.494 11.405 1.00 2.70 H new ATOM 0 HB2 MET A 1 1.891 -3.085 13.911 1.00 3.30 H new ATOM 0 HB3 MET A 1 0.861 -1.670 13.996 1.00 3.30 H new ATOM 0 HG2 MET A 1 -0.475 -3.450 13.016 1.00 3.59 H new ATOM 0 HG3 MET A 1 -0.112 -2.322 11.725 1.00 3.59 H new ATOM 0 HE1 MET A 1 1.073 -4.217 9.078 1.00 4.66 H new ATOM 0 HE2 MET A 1 0.491 -2.723 9.849 1.00 4.66 H new ATOM 0 HE3 MET A 1 2.235 -3.067 9.780 1.00 4.66 H new ATOM 20 N ILE A 2 2.887 0.779 12.081 1.00 1.74 N ATOM 21 CA ILE A 2 3.078 2.200 12.509 1.00 1.65 C ATOM 22 C ILE A 2 1.925 3.065 11.975 1.00 1.13 C ATOM 23 O ILE A 2 2.081 3.820 11.034 1.00 1.10 O ATOM 24 CB ILE A 2 4.424 2.630 11.898 1.00 1.80 C ATOM 25 CG1 ILE A 2 5.527 1.634 12.290 1.00 2.32 C ATOM 26 CG2 ILE A 2 4.799 4.025 12.405 1.00 2.19 C ATOM 27 CD1 ILE A 2 5.635 1.541 13.817 1.00 2.92 C ATOM 0 H ILE A 2 3.052 0.602 11.090 1.00 1.74 H new ATOM 0 HA ILE A 2 3.082 2.313 13.593 1.00 1.65 H new ATOM 0 HB ILE A 2 4.327 2.648 10.813 1.00 1.80 H new ATOM 0 HG12 ILE A 2 5.306 0.652 11.873 1.00 2.32 H new ATOM 0 HG13 ILE A 2 6.481 1.952 11.869 1.00 2.32 H new ATOM 0 HG21 ILE A 2 5.752 4.326 11.970 1.00 2.19 H new ATOM 0 HG22 ILE A 2 4.027 4.737 12.115 1.00 2.19 H new ATOM 0 HG23 ILE A 2 4.885 4.006 13.491 1.00 2.19 H new ATOM 0 HD11 ILE A 2 6.419 0.833 14.084 1.00 2.92 H new ATOM 0 HD12 ILE A 2 5.878 2.522 14.225 1.00 2.92 H new ATOM 0 HD13 ILE A 2 4.685 1.202 14.229 1.00 2.92 H new ATOM 39 N SER A 3 0.763 2.950 12.571 1.00 1.03 N ATOM 40 CA SER A 3 -0.410 3.754 12.106 1.00 0.76 C ATOM 41 C SER A 3 -1.439 3.913 13.242 1.00 0.79 C ATOM 42 O SER A 3 -1.072 4.079 14.391 1.00 0.96 O ATOM 43 CB SER A 3 -0.992 2.953 10.936 1.00 0.85 C ATOM 44 OG SER A 3 -2.009 3.720 10.299 1.00 1.09 O ATOM 0 H SER A 3 0.576 2.333 13.361 1.00 1.03 H new ATOM 0 HA SER A 3 -0.132 4.764 11.805 1.00 0.76 H new ATOM 0 HB2 SER A 3 -0.206 2.707 10.222 1.00 0.85 H new ATOM 0 HB3 SER A 3 -1.403 2.010 11.295 1.00 0.85 H new ATOM 0 HG SER A 3 -1.968 4.646 10.618 1.00 1.09 H new ATOM 50 N SER A 4 -2.720 3.878 12.926 1.00 0.73 N ATOM 51 CA SER A 4 -3.801 4.037 13.965 1.00 0.87 C ATOM 52 C SER A 4 -3.878 5.493 14.442 1.00 1.03 C ATOM 53 O SER A 4 -4.912 6.126 14.355 1.00 1.22 O ATOM 54 CB SER A 4 -3.438 3.094 15.120 1.00 1.05 C ATOM 55 OG SER A 4 -4.633 2.640 15.744 1.00 1.19 O ATOM 0 H SER A 4 -3.067 3.744 11.976 1.00 0.73 H new ATOM 0 HA SER A 4 -4.781 3.788 13.559 1.00 0.87 H new ATOM 0 HB2 SER A 4 -2.863 2.246 14.747 1.00 1.05 H new ATOM 0 HB3 SER A 4 -2.809 3.611 15.844 1.00 1.05 H new ATOM 0 HG SER A 4 -4.408 2.036 16.482 1.00 1.19 H new ATOM 61 N VAL A 5 -2.790 6.028 14.927 1.00 1.03 N ATOM 62 CA VAL A 5 -2.787 7.450 15.394 1.00 1.25 C ATOM 63 C VAL A 5 -2.559 8.398 14.205 1.00 1.20 C ATOM 64 O VAL A 5 -2.916 9.560 14.247 1.00 1.41 O ATOM 65 CB VAL A 5 -1.635 7.539 16.405 1.00 1.40 C ATOM 66 CG1 VAL A 5 -0.285 7.522 15.678 1.00 1.25 C ATOM 67 CG2 VAL A 5 -1.759 8.837 17.207 1.00 1.72 C ATOM 0 H VAL A 5 -1.898 5.542 15.021 1.00 1.03 H new ATOM 0 HA VAL A 5 -3.735 7.741 15.845 1.00 1.25 H new ATOM 0 HB VAL A 5 -1.689 6.681 17.075 1.00 1.40 H new ATOM 0 HG11 VAL A 5 0.522 7.586 16.408 1.00 1.25 H new ATOM 0 HG12 VAL A 5 -0.189 6.596 15.111 1.00 1.25 H new ATOM 0 HG13 VAL A 5 -0.227 8.372 14.998 1.00 1.25 H new ATOM 0 HG21 VAL A 5 -0.941 8.901 17.925 1.00 1.72 H new ATOM 0 HG22 VAL A 5 -1.714 9.689 16.529 1.00 1.72 H new ATOM 0 HG23 VAL A 5 -2.710 8.847 17.739 1.00 1.72 H new ATOM 77 N CYS A 6 -1.973 7.899 13.148 1.00 0.98 N ATOM 78 CA CYS A 6 -1.716 8.742 11.944 1.00 1.01 C ATOM 79 C CYS A 6 -2.075 7.962 10.669 1.00 0.92 C ATOM 80 O CYS A 6 -2.546 6.840 10.727 1.00 0.87 O ATOM 81 CB CYS A 6 -0.216 9.052 11.993 1.00 1.02 C ATOM 82 SG CYS A 6 0.736 7.527 11.771 1.00 0.89 S ATOM 0 H CYS A 6 -1.658 6.932 13.068 1.00 0.98 H new ATOM 0 HA CYS A 6 -2.315 9.652 11.934 1.00 1.01 H new ATOM 0 HB2 CYS A 6 0.042 9.769 11.213 1.00 1.02 H new ATOM 0 HB3 CYS A 6 0.038 9.514 12.947 1.00 1.02 H new ATOM 0 HG CYS A 6 0.562 7.079 10.563 1.00 0.89 H new ATOM 88 N VAL A 7 -1.851 8.548 9.523 1.00 0.96 N ATOM 89 CA VAL A 7 -2.171 7.855 8.241 1.00 0.98 C ATOM 90 C VAL A 7 -0.978 6.994 7.795 1.00 0.90 C ATOM 91 O VAL A 7 -0.066 6.732 8.557 1.00 0.83 O ATOM 92 CB VAL A 7 -2.461 8.999 7.251 1.00 1.18 C ATOM 93 CG1 VAL A 7 -1.155 9.538 6.655 1.00 1.23 C ATOM 94 CG2 VAL A 7 -3.367 8.494 6.123 1.00 1.32 C ATOM 0 H VAL A 7 -1.457 9.483 9.419 1.00 0.96 H new ATOM 0 HA VAL A 7 -3.017 7.172 8.319 1.00 0.98 H new ATOM 0 HB VAL A 7 -2.962 9.804 7.789 1.00 1.18 H new ATOM 0 HG11 VAL A 7 -1.379 10.345 5.958 1.00 1.23 H new ATOM 0 HG12 VAL A 7 -0.518 9.916 7.455 1.00 1.23 H new ATOM 0 HG13 VAL A 7 -0.638 8.737 6.128 1.00 1.23 H new ATOM 0 HG21 VAL A 7 -3.568 9.308 5.426 1.00 1.32 H new ATOM 0 HG22 VAL A 7 -2.871 7.679 5.596 1.00 1.32 H new ATOM 0 HG23 VAL A 7 -4.307 8.136 6.544 1.00 1.32 H new HETATM 104 N SEP A 8 -0.985 6.552 6.567 1.00 1.00 N HETATM 105 CA SEP A 8 0.139 5.705 6.056 1.00 1.01 C HETATM 106 CB SEP A 8 -0.347 5.147 4.709 1.00 1.11 C HETATM 107 OG SEP A 8 -0.872 6.210 3.897 1.00 1.19 O HETATM 108 C SEP A 8 1.406 6.548 5.863 1.00 0.95 C HETATM 109 O SEP A 8 2.444 6.228 6.403 1.00 1.01 O HETATM 110 P SEP A 8 -1.076 6.011 2.311 1.00 1.39 P HETATM 111 O1P SEP A 8 -1.686 4.683 2.086 1.00 1.66 O HETATM 112 O2P SEP A 8 -1.730 7.224 1.774 1.00 1.56 O HETATM 113 O3P SEP A 8 0.436 5.969 1.762 1.00 1.33 O HETATM 0 HB3 SEP A 8 0.477 4.656 4.191 1.00 1.11 H new HETATM 0 HB2 SEP A 8 -1.115 4.392 4.875 1.00 1.11 H new HETATM 0 HA SEP A 8 0.394 4.909 6.756 1.00 1.01 H new HETATM 0 H SEP A 8 -1.842 6.646 6.021 1.00 1.00 H new ATOM 119 N SER A 9 1.287 7.610 5.088 1.00 0.87 N ATOM 120 CA SER A 9 2.413 8.566 4.756 1.00 0.83 C ATOM 121 C SER A 9 2.410 8.803 3.250 1.00 0.75 C ATOM 122 O SER A 9 2.326 7.866 2.488 1.00 0.76 O ATOM 123 CB SER A 9 3.748 7.926 5.141 1.00 0.90 C ATOM 124 OG SER A 9 4.013 8.171 6.518 1.00 0.99 O ATOM 0 H SER A 9 0.404 7.867 4.647 1.00 0.87 H new ATOM 0 HA SER A 9 2.280 9.503 5.297 1.00 0.83 H new ATOM 0 HB2 SER A 9 3.717 6.853 4.951 1.00 0.90 H new ATOM 0 HB3 SER A 9 4.550 8.335 4.527 1.00 0.90 H new ATOM 0 HG SER A 9 3.531 7.516 7.065 1.00 0.99 H new ATOM 130 N TYR A 10 2.507 10.043 2.826 1.00 0.72 N ATOM 131 CA TYR A 10 2.518 10.381 1.361 1.00 0.68 C ATOM 132 C TYR A 10 1.376 9.665 0.599 1.00 0.68 C ATOM 133 O TYR A 10 0.578 8.947 1.172 1.00 0.74 O ATOM 134 CB TYR A 10 3.936 9.970 0.880 1.00 0.69 C ATOM 135 CG TYR A 10 3.922 8.716 0.031 1.00 0.68 C ATOM 136 CD1 TYR A 10 3.754 8.816 -1.352 1.00 0.68 C ATOM 137 CD2 TYR A 10 4.086 7.459 0.625 1.00 0.75 C ATOM 138 CE1 TYR A 10 3.743 7.663 -2.144 1.00 0.75 C ATOM 139 CE2 TYR A 10 4.075 6.305 -0.164 1.00 0.82 C ATOM 140 CZ TYR A 10 3.902 6.406 -1.549 1.00 0.82 C ATOM 141 OH TYR A 10 3.884 5.267 -2.328 1.00 0.95 O ATOM 0 H TYR A 10 2.580 10.851 3.444 1.00 0.72 H new ATOM 0 HA TYR A 10 2.331 11.438 1.170 1.00 0.68 H new ATOM 0 HB2 TYR A 10 4.372 10.788 0.306 1.00 0.69 H new ATOM 0 HB3 TYR A 10 4.578 9.811 1.747 1.00 0.69 H new ATOM 0 HD1 TYR A 10 3.632 9.786 -1.811 1.00 0.68 H new ATOM 0 HD2 TYR A 10 4.221 7.381 1.694 1.00 0.75 H new ATOM 0 HE1 TYR A 10 3.612 7.743 -3.213 1.00 0.75 H new ATOM 0 HE2 TYR A 10 4.200 5.336 0.295 1.00 0.82 H new ATOM 0 HH TYR A 10 4.009 4.479 -1.759 1.00 0.95 H new ATOM 151 N ARG A 11 1.286 9.874 -0.690 1.00 0.69 N ATOM 152 CA ARG A 11 0.209 9.212 -1.493 1.00 0.75 C ATOM 153 C ARG A 11 0.491 7.701 -1.591 1.00 0.81 C ATOM 154 O ARG A 11 1.151 7.132 -0.744 1.00 0.81 O ATOM 155 CB ARG A 11 0.290 9.887 -2.870 1.00 0.80 C ATOM 156 CG ARG A 11 -0.815 10.940 -2.989 1.00 0.88 C ATOM 157 CD ARG A 11 -1.757 10.568 -4.137 1.00 1.08 C ATOM 158 NE ARG A 11 -2.961 11.425 -3.935 1.00 1.11 N ATOM 159 CZ ARG A 11 -4.153 10.910 -4.024 1.00 1.41 C ATOM 160 NH1 ARG A 11 -4.657 10.263 -3.013 1.00 2.03 N ATOM 161 NH2 ARG A 11 -4.840 11.046 -5.122 1.00 1.91 N ATOM 0 H ARG A 11 1.913 10.476 -1.224 1.00 0.69 H new ATOM 0 HA ARG A 11 -0.783 9.315 -1.053 1.00 0.75 H new ATOM 0 HB2 ARG A 11 1.267 10.353 -3.001 1.00 0.80 H new ATOM 0 HB3 ARG A 11 0.184 9.142 -3.659 1.00 0.80 H new ATOM 0 HG2 ARG A 11 -1.372 11.004 -2.054 1.00 0.88 H new ATOM 0 HG3 ARG A 11 -0.378 11.922 -3.168 1.00 0.88 H new ATOM 0 HD2 ARG A 11 -1.294 10.758 -5.106 1.00 1.08 H new ATOM 0 HD3 ARG A 11 -2.016 9.510 -4.109 1.00 1.08 H new ATOM 0 HE ARG A 11 -2.850 12.417 -3.727 1.00 1.11 H new ATOM 0 HH11 ARG A 11 -4.118 10.160 -2.153 1.00 2.03 H new ATOM 0 HH12 ARG A 11 -5.591 9.859 -3.081 1.00 2.03 H new ATOM 0 HH21 ARG A 11 -4.444 11.556 -5.912 1.00 1.91 H new ATOM 0 HH22 ARG A 11 -5.774 10.643 -5.192 1.00 1.91 H new ATOM 175 N GLY A 12 0.018 7.047 -2.620 1.00 0.90 N ATOM 176 CA GLY A 12 0.294 5.584 -2.765 1.00 1.01 C ATOM 177 C GLY A 12 1.168 5.368 -4.002 1.00 1.04 C ATOM 178 O GLY A 12 1.303 4.264 -4.493 1.00 1.19 O ATOM 0 H GLY A 12 -0.545 7.459 -3.364 1.00 0.90 H new ATOM 0 HA2 GLY A 12 0.798 5.205 -1.876 1.00 1.01 H new ATOM 0 HA3 GLY A 12 -0.640 5.031 -2.862 1.00 1.01 H new ATOM 182 N ARG A 13 1.747 6.426 -4.514 1.00 0.92 N ATOM 183 CA ARG A 13 2.598 6.316 -5.727 1.00 0.96 C ATOM 184 C ARG A 13 4.046 6.752 -5.430 1.00 0.83 C ATOM 185 O ARG A 13 4.462 7.846 -5.768 1.00 0.75 O ATOM 186 CB ARG A 13 1.917 7.244 -6.744 1.00 1.01 C ATOM 187 CG ARG A 13 1.792 8.669 -6.185 1.00 0.87 C ATOM 188 CD ARG A 13 2.107 9.684 -7.290 1.00 0.98 C ATOM 189 NE ARG A 13 3.585 9.600 -7.476 1.00 0.90 N ATOM 190 CZ ARG A 13 4.170 10.296 -8.407 1.00 1.00 C ATOM 191 NH1 ARG A 13 4.272 9.813 -9.612 1.00 1.18 N ATOM 192 NH2 ARG A 13 4.654 11.472 -8.130 1.00 1.12 N ATOM 0 H ARG A 13 1.662 7.369 -4.135 1.00 0.92 H new ATOM 0 HA ARG A 13 2.679 5.294 -6.096 1.00 0.96 H new ATOM 0 HB2 ARG A 13 2.492 7.261 -7.670 1.00 1.01 H new ATOM 0 HB3 ARG A 13 0.928 6.857 -6.990 1.00 1.01 H new ATOM 0 HG2 ARG A 13 0.785 8.833 -5.803 1.00 0.87 H new ATOM 0 HG3 ARG A 13 2.477 8.803 -5.348 1.00 0.87 H new ATOM 0 HD2 ARG A 13 1.578 9.442 -8.212 1.00 0.98 H new ATOM 0 HD3 ARG A 13 1.801 10.690 -7.002 1.00 0.98 H new ATOM 0 HE ARG A 13 4.139 8.994 -6.871 1.00 0.90 H new ATOM 0 HH11 ARG A 13 3.894 8.890 -9.825 1.00 1.18 H new ATOM 0 HH12 ARG A 13 4.730 10.358 -10.343 1.00 1.18 H new ATOM 0 HH21 ARG A 13 4.574 11.846 -7.185 1.00 1.12 H new ATOM 0 HH22 ARG A 13 5.113 12.019 -8.858 1.00 1.12 H new ATOM 206 N LYS A 14 4.820 5.899 -4.804 1.00 0.87 N ATOM 207 CA LYS A 14 6.242 6.254 -4.483 1.00 0.82 C ATOM 208 C LYS A 14 7.137 6.114 -5.730 1.00 0.84 C ATOM 209 O LYS A 14 8.146 5.428 -5.711 1.00 0.96 O ATOM 210 CB LYS A 14 6.665 5.261 -3.392 1.00 0.98 C ATOM 211 CG LYS A 14 6.460 3.818 -3.876 1.00 1.19 C ATOM 212 CD LYS A 14 7.759 3.031 -3.698 1.00 1.55 C ATOM 213 CE LYS A 14 7.974 2.108 -4.902 1.00 1.85 C ATOM 214 NZ LYS A 14 8.804 2.900 -5.860 1.00 1.93 N ATOM 0 H LYS A 14 4.529 4.970 -4.500 1.00 0.87 H new ATOM 0 HA LYS A 14 6.339 7.288 -4.152 1.00 0.82 H new ATOM 0 HB2 LYS A 14 7.712 5.419 -3.133 1.00 0.98 H new ATOM 0 HB3 LYS A 14 6.083 5.434 -2.487 1.00 0.98 H new ATOM 0 HG2 LYS A 14 5.656 3.345 -3.313 1.00 1.19 H new ATOM 0 HG3 LYS A 14 6.160 3.814 -4.924 1.00 1.19 H new ATOM 0 HD2 LYS A 14 8.600 3.717 -3.599 1.00 1.55 H new ATOM 0 HD3 LYS A 14 7.717 2.444 -2.781 1.00 1.55 H new ATOM 0 HE2 LYS A 14 8.481 1.189 -4.608 1.00 1.85 H new ATOM 0 HE3 LYS A 14 7.024 1.818 -5.351 1.00 1.85 H new ATOM 0 HZ1 LYS A 14 8.447 2.760 -6.827 1.00 1.93 H new ATOM 0 HZ2 LYS A 14 8.750 3.909 -5.614 1.00 1.93 H new ATOM 0 HZ3 LYS A 14 9.793 2.583 -5.807 1.00 1.93 H new ATOM 228 N SER A 15 6.774 6.773 -6.807 1.00 0.81 N ATOM 229 CA SER A 15 7.582 6.708 -8.070 1.00 0.89 C ATOM 230 C SER A 15 7.809 5.253 -8.519 1.00 1.12 C ATOM 231 O SER A 15 7.200 4.329 -8.011 1.00 1.27 O ATOM 232 CB SER A 15 8.907 7.386 -7.726 1.00 0.74 C ATOM 233 OG SER A 15 9.664 7.568 -8.916 1.00 0.86 O ATOM 0 H SER A 15 5.942 7.360 -6.865 1.00 0.81 H new ATOM 0 HA SER A 15 7.072 7.198 -8.899 1.00 0.89 H new ATOM 0 HB2 SER A 15 8.723 8.348 -7.247 1.00 0.74 H new ATOM 0 HB3 SER A 15 9.466 6.778 -7.015 1.00 0.74 H new ATOM 0 HG SER A 15 10.381 8.215 -8.752 1.00 0.86 H new ATOM 239 N GLY A 16 8.680 5.049 -9.477 1.00 1.20 N ATOM 240 CA GLY A 16 8.953 3.667 -9.974 1.00 1.46 C ATOM 241 C GLY A 16 9.180 3.705 -11.488 1.00 1.52 C ATOM 242 O GLY A 16 8.243 3.705 -12.261 1.00 1.93 O ATOM 0 H GLY A 16 9.215 5.785 -9.937 1.00 1.20 H new ATOM 0 HA2 GLY A 16 9.830 3.256 -9.474 1.00 1.46 H new ATOM 0 HA3 GLY A 16 8.115 3.012 -9.737 1.00 1.46 H new ATOM 246 N ASN A 17 10.418 3.740 -11.917 1.00 1.24 N ATOM 247 CA ASN A 17 10.704 3.783 -13.386 1.00 1.46 C ATOM 248 C ASN A 17 11.968 2.977 -13.720 1.00 1.27 C ATOM 249 O ASN A 17 12.780 2.691 -12.861 1.00 1.04 O ATOM 250 CB ASN A 17 10.912 5.267 -13.702 1.00 1.51 C ATOM 251 CG ASN A 17 10.444 5.566 -15.130 1.00 2.13 C ATOM 252 OD1 ASN A 17 10.352 4.679 -15.955 1.00 2.07 O ATOM 253 ND2 ASN A 17 10.146 6.790 -15.461 1.00 2.89 N ATOM 0 H ASN A 17 11.242 3.741 -11.315 1.00 1.24 H new ATOM 0 HA ASN A 17 9.896 3.346 -13.973 1.00 1.46 H new ATOM 0 HB2 ASN A 17 10.357 5.880 -12.992 1.00 1.51 H new ATOM 0 HB3 ASN A 17 11.965 5.527 -13.593 1.00 1.51 H new ATOM 0 HD21 ASN A 17 9.837 7.001 -16.410 1.00 2.89 H new ATOM 0 HD22 ASN A 17 10.222 7.538 -14.771 1.00 2.89 H new ATOM 260 N LYS A 18 12.134 2.611 -14.967 1.00 1.53 N ATOM 261 CA LYS A 18 13.339 1.821 -15.373 1.00 1.42 C ATOM 262 C LYS A 18 14.609 2.693 -15.380 1.00 1.00 C ATOM 263 O LYS A 18 15.632 2.276 -14.865 1.00 0.89 O ATOM 264 CB LYS A 18 13.032 1.307 -16.783 1.00 1.83 C ATOM 265 CG LYS A 18 13.215 -0.212 -16.823 1.00 2.19 C ATOM 266 CD LYS A 18 14.709 -0.554 -16.758 1.00 2.09 C ATOM 267 CE LYS A 18 15.066 -1.056 -15.354 1.00 1.96 C ATOM 268 NZ LYS A 18 16.267 -0.266 -14.949 1.00 1.58 N ATOM 0 H LYS A 18 11.485 2.826 -15.724 1.00 1.53 H new ATOM 0 HA LYS A 18 13.533 1.009 -14.673 1.00 1.42 H new ATOM 0 HB2 LYS A 18 12.012 1.569 -17.063 1.00 1.83 H new ATOM 0 HB3 LYS A 18 13.693 1.783 -17.507 1.00 1.83 H new ATOM 0 HG2 LYS A 18 12.690 -0.674 -15.987 1.00 2.19 H new ATOM 0 HG3 LYS A 18 12.779 -0.617 -17.736 1.00 2.19 H new ATOM 0 HD2 LYS A 18 14.950 -1.316 -17.499 1.00 2.09 H new ATOM 0 HD3 LYS A 18 15.304 0.326 -17.002 1.00 2.09 H new ATOM 0 HE2 LYS A 18 14.241 -0.902 -14.659 1.00 1.96 H new ATOM 0 HE3 LYS A 18 15.281 -2.124 -15.361 1.00 1.96 H new ATOM 0 HZ1 LYS A 18 16.427 -0.376 -13.927 1.00 1.58 H new ATOM 0 HZ2 LYS A 18 17.100 -0.609 -15.469 1.00 1.58 H new ATOM 0 HZ3 LYS A 18 16.112 0.739 -15.168 1.00 1.58 H new ATOM 282 N PRO A 19 14.513 3.869 -15.967 1.00 1.06 N ATOM 283 CA PRO A 19 15.723 4.745 -16.000 1.00 1.03 C ATOM 284 C PRO A 19 15.976 5.371 -14.618 1.00 0.90 C ATOM 285 O PRO A 19 15.055 5.545 -13.838 1.00 0.91 O ATOM 286 CB PRO A 19 15.385 5.816 -17.034 1.00 1.50 C ATOM 287 CG PRO A 19 13.897 5.865 -17.054 1.00 1.69 C ATOM 288 CD PRO A 19 13.419 4.473 -16.750 1.00 1.51 C ATOM 0 HA PRO A 19 16.631 4.198 -16.255 1.00 1.03 H new ATOM 0 HB2 PRO A 19 15.809 6.781 -16.758 1.00 1.50 H new ATOM 0 HB3 PRO A 19 15.786 5.560 -18.015 1.00 1.50 H new ATOM 0 HG2 PRO A 19 13.522 6.574 -16.315 1.00 1.69 H new ATOM 0 HG3 PRO A 19 13.533 6.196 -18.027 1.00 1.69 H new ATOM 0 HD2 PRO A 19 12.487 4.488 -16.184 1.00 1.51 H new ATOM 0 HD3 PRO A 19 13.228 3.911 -17.664 1.00 1.51 H new ATOM 296 N PRO A 20 17.225 5.688 -14.363 1.00 1.00 N ATOM 297 CA PRO A 20 17.568 6.297 -13.044 1.00 1.14 C ATOM 298 C PRO A 20 17.117 7.766 -12.984 1.00 1.32 C ATOM 299 O PRO A 20 17.923 8.677 -13.002 1.00 1.82 O ATOM 300 CB PRO A 20 19.090 6.182 -12.971 1.00 1.52 C ATOM 301 CG PRO A 20 19.538 6.122 -14.391 1.00 1.58 C ATOM 302 CD PRO A 20 18.436 5.456 -15.169 1.00 1.22 C ATOM 0 HA PRO A 20 17.072 5.802 -12.209 1.00 1.14 H new ATOM 0 HB2 PRO A 20 19.527 7.037 -12.455 1.00 1.52 H new ATOM 0 HB3 PRO A 20 19.393 5.290 -12.423 1.00 1.52 H new ATOM 0 HG2 PRO A 20 19.733 7.123 -14.777 1.00 1.58 H new ATOM 0 HG3 PRO A 20 20.467 5.560 -14.479 1.00 1.58 H new ATOM 0 HD2 PRO A 20 18.338 5.886 -16.166 1.00 1.22 H new ATOM 0 HD3 PRO A 20 18.629 4.391 -15.299 1.00 1.22 H new ATOM 310 N SER A 21 15.831 7.999 -12.906 1.00 1.07 N ATOM 311 CA SER A 21 15.318 9.404 -12.837 1.00 1.33 C ATOM 312 C SER A 21 15.052 9.789 -11.375 1.00 1.14 C ATOM 313 O SER A 21 15.761 10.591 -10.796 1.00 1.38 O ATOM 314 CB SER A 21 14.016 9.397 -13.648 1.00 1.47 C ATOM 315 OG SER A 21 13.193 8.314 -13.220 1.00 1.29 O ATOM 0 H SER A 21 15.112 7.276 -12.887 1.00 1.07 H new ATOM 0 HA SER A 21 16.030 10.129 -13.232 1.00 1.33 H new ATOM 0 HB2 SER A 21 13.489 10.342 -13.517 1.00 1.47 H new ATOM 0 HB3 SER A 21 14.238 9.301 -14.711 1.00 1.47 H new ATOM 0 HG SER A 21 12.361 8.311 -13.738 1.00 1.29 H new ATOM 321 N LYS A 22 14.040 9.215 -10.776 1.00 0.82 N ATOM 322 CA LYS A 22 13.723 9.529 -9.348 1.00 0.66 C ATOM 323 C LYS A 22 13.007 8.335 -8.705 1.00 0.47 C ATOM 324 O LYS A 22 11.923 8.457 -8.165 1.00 0.53 O ATOM 325 CB LYS A 22 12.811 10.760 -9.402 1.00 0.78 C ATOM 326 CG LYS A 22 13.048 11.630 -8.164 1.00 0.97 C ATOM 327 CD LYS A 22 14.225 12.578 -8.418 1.00 1.47 C ATOM 328 CE LYS A 22 15.490 12.025 -7.749 1.00 1.78 C ATOM 329 NZ LYS A 22 16.528 12.028 -8.821 1.00 1.90 N ATOM 0 H LYS A 22 13.416 8.539 -11.216 1.00 0.82 H new ATOM 0 HA LYS A 22 14.614 9.723 -8.750 1.00 0.66 H new ATOM 0 HB2 LYS A 22 13.012 11.334 -10.306 1.00 0.78 H new ATOM 0 HB3 LYS A 22 11.767 10.450 -9.447 1.00 0.78 H new ATOM 0 HG2 LYS A 22 12.150 12.203 -7.933 1.00 0.97 H new ATOM 0 HG3 LYS A 22 13.256 11.000 -7.299 1.00 0.97 H new ATOM 0 HD2 LYS A 22 14.389 12.691 -9.490 1.00 1.47 H new ATOM 0 HD3 LYS A 22 13.998 13.569 -8.024 1.00 1.47 H new ATOM 0 HE2 LYS A 22 15.793 12.645 -6.905 1.00 1.78 H new ATOM 0 HE3 LYS A 22 15.325 11.019 -7.363 1.00 1.78 H new ATOM 0 HZ1 LYS A 22 17.473 11.978 -8.389 1.00 1.90 H new ATOM 0 HZ2 LYS A 22 16.388 11.206 -9.443 1.00 1.90 H new ATOM 0 HZ3 LYS A 22 16.448 12.902 -9.379 1.00 1.90 H new ATOM 343 N THR A 23 13.612 7.177 -8.769 1.00 0.52 N ATOM 344 CA THR A 23 12.982 5.953 -8.177 1.00 0.75 C ATOM 345 C THR A 23 14.016 5.147 -7.372 1.00 1.05 C ATOM 346 O THR A 23 14.006 3.930 -7.374 1.00 1.32 O ATOM 347 CB THR A 23 12.480 5.149 -9.387 1.00 0.83 C ATOM 348 OG1 THR A 23 11.832 3.966 -8.939 1.00 1.18 O ATOM 349 CG2 THR A 23 13.656 4.772 -10.295 1.00 0.85 C ATOM 0 H THR A 23 14.520 7.023 -9.208 1.00 0.52 H new ATOM 0 HA THR A 23 12.176 6.195 -7.484 1.00 0.75 H new ATOM 0 HB THR A 23 11.776 5.762 -9.950 1.00 0.83 H new ATOM 0 HG1 THR A 23 12.362 3.553 -8.226 1.00 1.18 H new ATOM 0 HG21 THR A 23 13.289 4.203 -11.149 1.00 0.85 H new ATOM 0 HG22 THR A 23 14.148 5.678 -10.648 1.00 0.85 H new ATOM 0 HG23 THR A 23 14.369 4.167 -9.735 1.00 0.85 H new ATOM 357 N CYS A 24 14.906 5.817 -6.685 1.00 1.13 N ATOM 358 CA CYS A 24 15.940 5.096 -5.881 1.00 1.53 C ATOM 359 C CYS A 24 15.603 5.152 -4.382 1.00 1.42 C ATOM 360 O CYS A 24 16.405 5.576 -3.570 1.00 1.45 O ATOM 361 CB CYS A 24 17.252 5.830 -6.177 1.00 1.86 C ATOM 362 SG CYS A 24 17.748 5.519 -7.891 1.00 2.51 S ATOM 0 H CYS A 24 14.962 6.835 -6.646 1.00 1.13 H new ATOM 0 HA CYS A 24 15.998 4.039 -6.140 1.00 1.53 H new ATOM 0 HB2 CYS A 24 17.127 6.900 -6.012 1.00 1.86 H new ATOM 0 HB3 CYS A 24 18.032 5.491 -5.495 1.00 1.86 H new ATOM 0 HG CYS A 24 18.860 6.144 -8.141 1.00 2.51 H new ATOM 368 N LEU A 25 14.424 4.716 -4.008 1.00 1.42 N ATOM 369 CA LEU A 25 14.035 4.732 -2.563 1.00 1.37 C ATOM 370 C LEU A 25 13.468 3.367 -2.140 1.00 1.28 C ATOM 371 O LEU A 25 13.296 2.477 -2.951 1.00 1.32 O ATOM 372 CB LEU A 25 12.987 5.859 -2.392 1.00 1.60 C ATOM 373 CG LEU A 25 11.874 5.833 -3.467 1.00 1.81 C ATOM 374 CD1 LEU A 25 12.394 6.409 -4.786 1.00 1.95 C ATOM 375 CD2 LEU A 25 11.356 4.409 -3.696 1.00 1.74 C ATOM 0 H LEU A 25 13.714 4.349 -4.642 1.00 1.42 H new ATOM 0 HA LEU A 25 14.899 4.920 -1.925 1.00 1.37 H new ATOM 0 HB2 LEU A 25 12.531 5.774 -1.406 1.00 1.60 H new ATOM 0 HB3 LEU A 25 13.493 6.824 -2.427 1.00 1.60 H new ATOM 0 HG LEU A 25 11.049 6.446 -3.105 1.00 1.81 H new ATOM 0 HD11 LEU A 25 11.600 6.384 -5.532 1.00 1.95 H new ATOM 0 HD12 LEU A 25 12.715 7.439 -4.632 1.00 1.95 H new ATOM 0 HD13 LEU A 25 13.238 5.815 -5.135 1.00 1.95 H new ATOM 0 HD21 LEU A 25 10.575 4.424 -4.456 1.00 1.74 H new ATOM 0 HD22 LEU A 25 12.176 3.773 -4.030 1.00 1.74 H new ATOM 0 HD23 LEU A 25 10.948 4.016 -2.765 1.00 1.74 H new ATOM 387 N LYS A 26 13.187 3.196 -0.871 1.00 1.29 N ATOM 388 CA LYS A 26 12.637 1.893 -0.387 1.00 1.36 C ATOM 389 C LYS A 26 11.433 2.131 0.531 1.00 1.39 C ATOM 390 O LYS A 26 11.518 2.854 1.507 1.00 1.24 O ATOM 391 CB LYS A 26 13.779 1.240 0.396 1.00 1.44 C ATOM 392 CG LYS A 26 14.881 0.789 -0.566 1.00 1.57 C ATOM 393 CD LYS A 26 16.235 1.299 -0.062 1.00 1.65 C ATOM 394 CE LYS A 26 16.906 0.223 0.799 1.00 1.75 C ATOM 395 NZ LYS A 26 16.926 0.783 2.181 1.00 1.69 N ATOM 0 H LYS A 26 13.315 3.905 -0.149 1.00 1.29 H new ATOM 0 HA LYS A 26 12.294 1.265 -1.209 1.00 1.36 H new ATOM 0 HB2 LYS A 26 14.184 1.946 1.121 1.00 1.44 H new ATOM 0 HB3 LYS A 26 13.403 0.385 0.959 1.00 1.44 H new ATOM 0 HG2 LYS A 26 14.893 -0.299 -0.638 1.00 1.57 H new ATOM 0 HG3 LYS A 26 14.685 1.173 -1.567 1.00 1.57 H new ATOM 0 HD2 LYS A 26 16.875 1.554 -0.906 1.00 1.65 H new ATOM 0 HD3 LYS A 26 16.097 2.210 0.520 1.00 1.65 H new ATOM 0 HE2 LYS A 26 16.350 -0.714 0.762 1.00 1.75 H new ATOM 0 HE3 LYS A 26 17.915 0.009 0.446 1.00 1.75 H new ATOM 0 HZ1 LYS A 26 17.325 0.080 2.835 1.00 1.69 H new ATOM 0 HZ2 LYS A 26 17.510 1.643 2.199 1.00 1.69 H new ATOM 0 HZ3 LYS A 26 15.956 1.017 2.475 1.00 1.69 H new ATOM 409 N GLU A 27 10.316 1.524 0.229 1.00 1.71 N ATOM 410 CA GLU A 27 9.097 1.703 1.085 1.00 1.89 C ATOM 411 C GLU A 27 9.140 0.744 2.291 1.00 1.79 C ATOM 412 O GLU A 27 8.228 -0.033 2.519 1.00 2.12 O ATOM 413 CB GLU A 27 7.902 1.390 0.166 1.00 2.39 C ATOM 414 CG GLU A 27 8.033 -0.023 -0.427 1.00 2.54 C ATOM 415 CD GLU A 27 8.381 0.069 -1.915 1.00 2.62 C ATOM 416 OE1 GLU A 27 9.531 0.342 -2.219 1.00 2.33 O ATOM 417 OE2 GLU A 27 7.493 -0.132 -2.726 1.00 3.03 O ATOM 0 H GLU A 27 10.191 0.909 -0.575 1.00 1.71 H new ATOM 0 HA GLU A 27 9.028 2.710 1.496 1.00 1.89 H new ATOM 0 HB2 GLU A 27 6.972 1.469 0.729 1.00 2.39 H new ATOM 0 HB3 GLU A 27 7.852 2.125 -0.638 1.00 2.39 H new ATOM 0 HG2 GLU A 27 8.806 -0.579 0.103 1.00 2.54 H new ATOM 0 HG3 GLU A 27 7.100 -0.570 -0.296 1.00 2.54 H new ATOM 424 N GLU A 28 10.196 0.798 3.068 1.00 1.44 N ATOM 425 CA GLU A 28 10.310 -0.100 4.259 1.00 1.50 C ATOM 426 C GLU A 28 9.507 0.470 5.439 1.00 1.56 C ATOM 427 O GLU A 28 10.060 0.900 6.435 1.00 1.74 O ATOM 428 CB GLU A 28 11.809 -0.135 4.587 1.00 1.36 C ATOM 429 CG GLU A 28 12.591 -0.677 3.384 1.00 1.35 C ATOM 430 CD GLU A 28 14.090 -0.470 3.608 1.00 1.54 C ATOM 431 OE1 GLU A 28 14.568 0.615 3.318 1.00 1.54 O ATOM 432 OE2 GLU A 28 14.738 -1.401 4.058 1.00 1.96 O ATOM 0 H GLU A 28 10.986 1.428 2.927 1.00 1.44 H new ATOM 0 HA GLU A 28 9.913 -1.096 4.064 1.00 1.50 H new ATOM 0 HB2 GLU A 28 12.159 0.866 4.839 1.00 1.36 H new ATOM 0 HB3 GLU A 28 11.985 -0.763 5.460 1.00 1.36 H new ATOM 0 HG2 GLU A 28 12.377 -1.737 3.246 1.00 1.35 H new ATOM 0 HG3 GLU A 28 12.276 -0.167 2.474 1.00 1.35 H new ATOM 439 N MET A 29 8.201 0.477 5.332 1.00 1.68 N ATOM 440 CA MET A 29 7.357 1.021 6.441 1.00 1.80 C ATOM 441 C MET A 29 6.098 0.161 6.628 1.00 1.79 C ATOM 442 O MET A 29 5.307 -0.003 5.716 1.00 2.05 O ATOM 443 CB MET A 29 6.982 2.437 5.992 1.00 2.18 C ATOM 444 CG MET A 29 6.580 3.272 7.209 1.00 2.45 C ATOM 445 SD MET A 29 5.757 4.786 6.653 1.00 2.35 S ATOM 446 CE MET A 29 6.271 5.844 8.029 1.00 3.15 C ATOM 0 H MET A 29 7.683 0.130 4.525 1.00 1.68 H new ATOM 0 HA MET A 29 7.881 1.020 7.397 1.00 1.80 H new ATOM 0 HB2 MET A 29 7.825 2.903 5.481 1.00 2.18 H new ATOM 0 HB3 MET A 29 6.159 2.397 5.278 1.00 2.18 H new ATOM 0 HG2 MET A 29 5.914 2.698 7.854 1.00 2.45 H new ATOM 0 HG3 MET A 29 7.461 3.520 7.801 1.00 2.45 H new ATOM 0 HE1 MET A 29 5.866 6.846 7.888 1.00 3.15 H new ATOM 0 HE2 MET A 29 5.897 5.430 8.966 1.00 3.15 H new ATOM 0 HE3 MET A 29 7.359 5.894 8.063 1.00 3.15 H new ATOM 456 N ALA A 30 5.908 -0.383 7.803 1.00 1.74 N ATOM 457 CA ALA A 30 4.704 -1.230 8.058 1.00 1.95 C ATOM 458 C ALA A 30 4.175 -0.988 9.478 1.00 2.14 C ATOM 459 O ALA A 30 4.918 -1.221 10.421 1.00 2.97 O ATOM 460 CB ALA A 30 5.192 -2.671 7.895 1.00 1.95 C ATOM 461 OXT ALA A 30 3.036 -0.570 9.600 1.00 1.67 O ATOM 0 H ALA A 30 6.537 -0.277 8.599 1.00 1.74 H new ATOM 0 HA ALA A 30 3.884 -1.002 7.377 1.00 1.95 H new ATOM 0 HB1 ALA A 30 4.363 -3.358 8.067 1.00 1.95 H new ATOM 0 HB2 ALA A 30 5.577 -2.813 6.885 1.00 1.95 H new ATOM 0 HB3 ALA A 30 5.984 -2.871 8.617 1.00 1.95 H new TER 467 ALA A 30