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 21 SER OG : rot 40:sc= 0.909 USER MOD Set 1.2: A 22 LYS NZ :NH3+ 164:sc= 0.686 (180deg=0.615) USER MOD Set 2.1: A 15 SER OG : rot 63:sc= 0.954 USER MOD Set 2.2: A 23 THR OG1 : rot 123:sc= 2.26 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 151:sc= 0.0313 (180deg=0) USER MOD Single : A 3 SER OG : rot -45:sc= 0.151 USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 6 CYS SG : rot 180:sc= -1.59 USER MOD Single : A 9 SER OG : rot 81:sc= 0.278 USER MOD Single : A 10 TYR OH : rot 30:sc= -0.455 USER MOD Single : A 14 LYS NZ :NH3+ 155:sc= 0.922 (180deg=-0.0692) USER MOD Single : A 17 ASN : amide:sc= 0.0359 K(o=0.036,f=-8.1!) USER MOD Single : A 18 LYS NZ :NH3+ 174:sc= 1.23 (180deg=1.17) USER MOD Single : A 24 CYS SG : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 161:sc= 0.123 (180deg=-0.792!) USER MOD Single : A 29 MET CE :methyl 170:sc= -0.0367 (180deg=-0.0866) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -9.894 4.240 4.962 1.00 3.65 N ATOM 2 CA MET A 1 -9.771 5.034 6.225 1.00 3.07 C ATOM 3 C MET A 1 -8.319 5.017 6.727 1.00 2.58 C ATOM 4 O MET A 1 -7.484 4.302 6.206 1.00 2.74 O ATOM 5 CB MET A 1 -10.695 4.337 7.232 1.00 2.79 C ATOM 6 CG MET A 1 -11.991 5.139 7.383 1.00 3.23 C ATOM 7 SD MET A 1 -11.627 6.737 8.152 1.00 3.64 S ATOM 8 CE MET A 1 -13.249 7.000 8.912 1.00 4.33 C ATOM 0 H1 MET A 1 -10.853 3.844 4.893 1.00 3.65 H new ATOM 0 H2 MET A 1 -9.715 4.858 4.145 1.00 3.65 H new ATOM 0 H3 MET A 1 -9.200 3.466 4.970 1.00 3.65 H new ATOM 0 HA MET A 1 -10.044 6.079 6.079 1.00 3.07 H new ATOM 0 HB2 MET A 1 -10.919 3.325 6.895 1.00 2.79 H new ATOM 0 HB3 MET A 1 -10.196 4.248 8.197 1.00 2.79 H new ATOM 0 HG2 MET A 1 -12.453 5.290 6.408 1.00 3.23 H new ATOM 0 HG3 MET A 1 -12.705 4.585 7.992 1.00 3.23 H new ATOM 0 HE1 MET A 1 -13.249 7.948 9.450 1.00 4.33 H new ATOM 0 HE2 MET A 1 -14.015 7.022 8.137 1.00 4.33 H new ATOM 0 HE3 MET A 1 -13.461 6.188 9.608 1.00 4.33 H new ATOM 20 N ILE A 2 -8.016 5.794 7.737 1.00 2.19 N ATOM 21 CA ILE A 2 -6.618 5.819 8.280 1.00 1.75 C ATOM 22 C ILE A 2 -6.442 4.703 9.323 1.00 1.26 C ATOM 23 O ILE A 2 -7.405 4.187 9.858 1.00 1.22 O ATOM 24 CB ILE A 2 -6.453 7.204 8.928 1.00 1.85 C ATOM 25 CG1 ILE A 2 -6.847 8.301 7.930 1.00 2.50 C ATOM 26 CG2 ILE A 2 -4.992 7.410 9.340 1.00 1.61 C ATOM 27 CD1 ILE A 2 -8.099 9.027 8.429 1.00 2.90 C ATOM 0 H ILE A 2 -8.674 6.413 8.210 1.00 2.19 H new ATOM 0 HA ILE A 2 -5.871 5.653 7.504 1.00 1.75 H new ATOM 0 HB ILE A 2 -7.097 7.260 9.805 1.00 1.85 H new ATOM 0 HG12 ILE A 2 -6.027 9.009 7.811 1.00 2.50 H new ATOM 0 HG13 ILE A 2 -7.035 7.864 6.949 1.00 2.50 H new ATOM 0 HG21 ILE A 2 -4.878 8.392 9.799 1.00 1.61 H new ATOM 0 HG22 ILE A 2 -4.704 6.640 10.055 1.00 1.61 H new ATOM 0 HG23 ILE A 2 -4.353 7.345 8.459 1.00 1.61 H new ATOM 0 HD11 ILE A 2 -8.376 9.805 7.718 1.00 2.90 H new ATOM 0 HD12 ILE A 2 -8.919 8.315 8.525 1.00 2.90 H new ATOM 0 HD13 ILE A 2 -7.895 9.478 9.400 1.00 2.90 H new ATOM 39 N SER A 3 -5.221 4.325 9.612 1.00 1.28 N ATOM 40 CA SER A 3 -4.987 3.235 10.617 1.00 1.39 C ATOM 41 C SER A 3 -4.862 3.798 12.046 1.00 1.19 C ATOM 42 O SER A 3 -4.454 3.091 12.950 1.00 1.52 O ATOM 43 CB SER A 3 -3.676 2.572 10.189 1.00 1.83 C ATOM 44 OG SER A 3 -3.571 1.296 10.810 1.00 2.22 O ATOM 0 H SER A 3 -4.377 4.721 9.198 1.00 1.28 H new ATOM 0 HA SER A 3 -5.821 2.533 10.640 1.00 1.39 H new ATOM 0 HB2 SER A 3 -3.646 2.465 9.105 1.00 1.83 H new ATOM 0 HB3 SER A 3 -2.829 3.198 10.471 1.00 1.83 H new ATOM 0 HG SER A 3 -3.815 1.371 11.756 1.00 2.22 H new ATOM 50 N SER A 4 -5.208 5.054 12.257 1.00 0.96 N ATOM 51 CA SER A 4 -5.121 5.679 13.626 1.00 1.19 C ATOM 52 C SER A 4 -3.663 5.866 14.073 1.00 1.34 C ATOM 53 O SER A 4 -3.260 6.948 14.455 1.00 1.60 O ATOM 54 CB SER A 4 -5.863 4.728 14.572 1.00 1.51 C ATOM 55 OG SER A 4 -6.740 5.483 15.397 1.00 1.70 O ATOM 0 H SER A 4 -5.551 5.680 11.529 1.00 0.96 H new ATOM 0 HA SER A 4 -5.565 6.675 13.626 1.00 1.19 H new ATOM 0 HB2 SER A 4 -6.427 3.992 13.999 1.00 1.51 H new ATOM 0 HB3 SER A 4 -5.151 4.177 15.186 1.00 1.51 H new ATOM 0 HG SER A 4 -7.219 4.880 16.003 1.00 1.70 H new ATOM 61 N VAL A 5 -2.872 4.825 14.032 1.00 1.31 N ATOM 62 CA VAL A 5 -1.441 4.940 14.458 1.00 1.56 C ATOM 63 C VAL A 5 -0.567 5.485 13.317 1.00 1.47 C ATOM 64 O VAL A 5 0.501 6.020 13.548 1.00 1.67 O ATOM 65 CB VAL A 5 -1.025 3.512 14.842 1.00 1.71 C ATOM 66 CG1 VAL A 5 -0.799 2.666 13.584 1.00 1.58 C ATOM 67 CG2 VAL A 5 0.269 3.559 15.658 1.00 2.07 C ATOM 0 H VAL A 5 -3.155 3.896 13.721 1.00 1.31 H new ATOM 0 HA VAL A 5 -1.317 5.636 15.288 1.00 1.56 H new ATOM 0 HB VAL A 5 -1.821 3.062 15.435 1.00 1.71 H new ATOM 0 HG11 VAL A 5 -0.505 1.657 13.872 1.00 1.58 H new ATOM 0 HG12 VAL A 5 -1.721 2.623 13.004 1.00 1.58 H new ATOM 0 HG13 VAL A 5 -0.011 3.115 12.980 1.00 1.58 H new ATOM 0 HG21 VAL A 5 0.564 2.546 15.931 1.00 2.07 H new ATOM 0 HG22 VAL A 5 1.058 4.019 15.063 1.00 2.07 H new ATOM 0 HG23 VAL A 5 0.108 4.146 16.562 1.00 2.07 H new ATOM 77 N CYS A 6 -1.016 5.359 12.095 1.00 1.22 N ATOM 78 CA CYS A 6 -0.221 5.876 10.942 1.00 1.16 C ATOM 79 C CYS A 6 -0.867 7.154 10.390 1.00 1.07 C ATOM 80 O CYS A 6 -2.047 7.394 10.571 1.00 1.11 O ATOM 81 CB CYS A 6 -0.239 4.748 9.902 1.00 1.13 C ATOM 82 SG CYS A 6 -1.717 4.880 8.860 1.00 1.01 S ATOM 0 H CYS A 6 -1.902 4.919 11.846 1.00 1.22 H new ATOM 0 HA CYS A 6 0.799 6.139 11.222 1.00 1.16 H new ATOM 0 HB2 CYS A 6 0.657 4.800 9.283 1.00 1.13 H new ATOM 0 HB3 CYS A 6 -0.224 3.781 10.404 1.00 1.13 H new ATOM 0 HG CYS A 6 -1.717 3.920 7.983 1.00 1.01 H new ATOM 88 N VAL A 7 -0.101 7.969 9.719 1.00 1.01 N ATOM 89 CA VAL A 7 -0.657 9.233 9.149 1.00 1.01 C ATOM 90 C VAL A 7 -1.104 9.004 7.701 1.00 0.82 C ATOM 91 O VAL A 7 -0.788 8.000 7.089 1.00 0.73 O ATOM 92 CB VAL A 7 0.495 10.249 9.203 1.00 1.18 C ATOM 93 CG1 VAL A 7 -0.044 11.654 8.922 1.00 1.34 C ATOM 94 CG2 VAL A 7 1.144 10.233 10.591 1.00 1.34 C ATOM 0 H VAL A 7 0.891 7.815 9.539 1.00 1.01 H new ATOM 0 HA VAL A 7 -1.528 9.584 9.703 1.00 1.01 H new ATOM 0 HB VAL A 7 1.237 9.980 8.451 1.00 1.18 H new ATOM 0 HG11 VAL A 7 0.775 12.372 8.961 1.00 1.34 H new ATOM 0 HG12 VAL A 7 -0.501 11.677 7.932 1.00 1.34 H new ATOM 0 HG13 VAL A 7 -0.791 11.914 9.672 1.00 1.34 H new ATOM 0 HG21 VAL A 7 1.959 10.956 10.620 1.00 1.34 H new ATOM 0 HG22 VAL A 7 0.400 10.495 11.344 1.00 1.34 H new ATOM 0 HG23 VAL A 7 1.535 9.237 10.798 1.00 1.34 H new HETATM 104 N SEP A 8 -1.837 9.937 7.154 1.00 0.86 N HETATM 105 CA SEP A 8 -2.319 9.802 5.742 1.00 0.75 C HETATM 106 CB SEP A 8 -3.107 11.082 5.466 1.00 0.89 C HETATM 107 OG SEP A 8 -4.420 10.959 6.025 1.00 0.97 O HETATM 108 C SEP A 8 -1.136 9.684 4.773 1.00 0.73 C HETATM 109 O SEP A 8 -1.183 8.934 3.817 1.00 0.70 O HETATM 110 P SEP A 8 -5.651 11.800 5.418 1.00 1.80 P HETATM 111 O1P SEP A 8 -5.370 13.240 5.615 1.00 2.63 O HETATM 112 O2P SEP A 8 -5.939 11.283 4.062 1.00 2.62 O HETATM 113 O3P SEP A 8 -6.869 11.386 6.384 1.00 2.14 O HETATM 0 HB3 SEP A 8 -2.593 11.940 5.900 1.00 0.89 H new HETATM 0 HB2 SEP A 8 -3.171 11.259 4.392 1.00 0.89 H new HETATM 0 HA SEP A 8 -2.926 8.907 5.605 1.00 0.75 H new HETATM 0 H SEP A 8 -2.068 10.771 7.694 1.00 0.86 H new ATOM 119 N SER A 9 -0.078 10.419 5.024 1.00 0.85 N ATOM 120 CA SER A 9 1.131 10.372 4.142 1.00 0.94 C ATOM 121 C SER A 9 0.769 10.741 2.697 1.00 0.90 C ATOM 122 O SER A 9 -0.299 11.255 2.420 1.00 0.92 O ATOM 123 CB SER A 9 1.637 8.929 4.226 1.00 0.96 C ATOM 124 OG SER A 9 1.843 8.577 5.590 1.00 1.42 O ATOM 0 H SER A 9 -0.001 11.059 5.815 1.00 0.85 H new ATOM 0 HA SER A 9 1.891 11.086 4.459 1.00 0.94 H new ATOM 0 HB2 SER A 9 0.915 8.252 3.770 1.00 0.96 H new ATOM 0 HB3 SER A 9 2.568 8.826 3.668 1.00 0.96 H new ATOM 0 HG SER A 9 0.987 8.329 5.997 1.00 1.42 H new ATOM 130 N TYR A 10 1.664 10.486 1.782 1.00 0.90 N ATOM 131 CA TYR A 10 1.403 10.816 0.343 1.00 0.91 C ATOM 132 C TYR A 10 0.323 9.890 -0.254 1.00 0.85 C ATOM 133 O TYR A 10 -0.274 9.087 0.437 1.00 0.87 O ATOM 134 CB TYR A 10 2.762 10.646 -0.363 1.00 0.97 C ATOM 135 CG TYR A 10 3.141 9.186 -0.534 1.00 0.90 C ATOM 136 CD1 TYR A 10 2.647 8.195 0.329 1.00 0.93 C ATOM 137 CD2 TYR A 10 4.015 8.835 -1.566 1.00 0.88 C ATOM 138 CE1 TYR A 10 3.028 6.862 0.152 1.00 0.92 C ATOM 139 CE2 TYR A 10 4.397 7.502 -1.741 1.00 0.89 C ATOM 140 CZ TYR A 10 3.903 6.514 -0.883 1.00 0.90 C ATOM 141 OH TYR A 10 4.281 5.200 -1.054 1.00 0.96 O ATOM 0 H TYR A 10 2.572 10.060 1.966 1.00 0.90 H new ATOM 0 HA TYR A 10 1.016 11.827 0.218 1.00 0.91 H new ATOM 0 HB2 TYR A 10 2.724 11.127 -1.341 1.00 0.97 H new ATOM 0 HB3 TYR A 10 3.535 11.155 0.213 1.00 0.97 H new ATOM 0 HD1 TYR A 10 1.973 8.463 1.129 1.00 0.93 H new ATOM 0 HD2 TYR A 10 4.397 9.596 -2.231 1.00 0.88 H new ATOM 0 HE1 TYR A 10 2.647 6.100 0.815 1.00 0.92 H new ATOM 0 HE2 TYR A 10 5.074 7.235 -2.539 1.00 0.89 H new ATOM 0 HH TYR A 10 3.560 4.610 -0.749 1.00 0.96 H new ATOM 151 N ARG A 11 0.060 10.016 -1.533 1.00 0.85 N ATOM 152 CA ARG A 11 -0.993 9.172 -2.189 1.00 0.83 C ATOM 153 C ARG A 11 -0.713 7.672 -2.027 1.00 0.89 C ATOM 154 O ARG A 11 -1.620 6.881 -1.849 1.00 1.01 O ATOM 155 CB ARG A 11 -0.947 9.567 -3.668 1.00 0.86 C ATOM 156 CG ARG A 11 -2.078 10.554 -3.968 1.00 0.82 C ATOM 157 CD ARG A 11 -3.158 9.861 -4.805 1.00 0.89 C ATOM 158 NE ARG A 11 -4.453 10.342 -4.240 1.00 0.98 N ATOM 159 CZ ARG A 11 -5.550 9.680 -4.465 1.00 1.07 C ATOM 160 NH1 ARG A 11 -5.912 8.731 -3.653 1.00 1.18 N ATOM 161 NH2 ARG A 11 -6.285 9.973 -5.499 1.00 1.20 N ATOM 0 H ARG A 11 0.532 10.671 -2.156 1.00 0.85 H new ATOM 0 HA ARG A 11 -1.970 9.340 -1.737 1.00 0.83 H new ATOM 0 HB2 ARG A 11 0.016 10.018 -3.905 1.00 0.86 H new ATOM 0 HB3 ARG A 11 -1.047 8.681 -4.295 1.00 0.86 H new ATOM 0 HG2 ARG A 11 -2.507 10.924 -3.037 1.00 0.82 H new ATOM 0 HG3 ARG A 11 -1.687 11.418 -4.505 1.00 0.82 H new ATOM 0 HD2 ARG A 11 -3.067 10.121 -5.860 1.00 0.89 H new ATOM 0 HD3 ARG A 11 -3.076 8.776 -4.735 1.00 0.89 H new ATOM 0 HE ARG A 11 -4.478 11.192 -3.676 1.00 0.98 H new ATOM 0 HH11 ARG A 11 -5.336 8.507 -2.841 1.00 1.18 H new ATOM 0 HH12 ARG A 11 -6.772 8.211 -3.828 1.00 1.18 H new ATOM 0 HH21 ARG A 11 -6.000 10.721 -6.132 1.00 1.20 H new ATOM 0 HH22 ARG A 11 -7.145 9.455 -5.677 1.00 1.20 H new ATOM 175 N GLY A 12 0.527 7.279 -2.104 1.00 0.86 N ATOM 176 CA GLY A 12 0.877 5.829 -1.977 1.00 0.92 C ATOM 177 C GLY A 12 1.855 5.442 -3.092 1.00 0.83 C ATOM 178 O GLY A 12 2.354 4.335 -3.138 1.00 0.92 O ATOM 0 H GLY A 12 1.322 7.901 -2.250 1.00 0.86 H new ATOM 0 HA2 GLY A 12 1.325 5.636 -1.002 1.00 0.92 H new ATOM 0 HA3 GLY A 12 -0.024 5.219 -2.041 1.00 0.92 H new ATOM 182 N ARG A 13 2.120 6.354 -3.993 1.00 0.71 N ATOM 183 CA ARG A 13 3.052 6.081 -5.118 1.00 0.64 C ATOM 184 C ARG A 13 4.505 5.983 -4.617 1.00 0.64 C ATOM 185 O ARG A 13 5.278 6.919 -4.703 1.00 0.60 O ATOM 186 CB ARG A 13 2.853 7.275 -6.060 1.00 0.57 C ATOM 187 CG ARG A 13 3.236 8.588 -5.356 1.00 0.56 C ATOM 188 CD ARG A 13 4.329 9.298 -6.156 1.00 0.54 C ATOM 189 NE ARG A 13 3.651 9.770 -7.400 1.00 0.53 N ATOM 190 CZ ARG A 13 4.350 10.208 -8.403 1.00 0.50 C ATOM 191 NH1 ARG A 13 5.283 9.465 -8.925 1.00 0.59 N ATOM 192 NH2 ARG A 13 4.109 11.390 -8.887 1.00 0.53 N ATOM 0 H ARG A 13 1.720 7.292 -3.992 1.00 0.71 H new ATOM 0 HA ARG A 13 2.855 5.130 -5.613 1.00 0.64 H new ATOM 0 HB2 ARG A 13 3.461 7.145 -6.955 1.00 0.57 H new ATOM 0 HB3 ARG A 13 1.814 7.320 -6.385 1.00 0.57 H new ATOM 0 HG2 ARG A 13 2.361 9.232 -5.265 1.00 0.56 H new ATOM 0 HG3 ARG A 13 3.587 8.382 -4.345 1.00 0.56 H new ATOM 0 HD2 ARG A 13 4.750 10.132 -5.595 1.00 0.54 H new ATOM 0 HD3 ARG A 13 5.152 8.622 -6.387 1.00 0.54 H new ATOM 0 HE ARG A 13 2.633 9.748 -7.462 1.00 0.53 H new ATOM 0 HH11 ARG A 13 5.467 8.536 -8.546 1.00 0.59 H new ATOM 0 HH12 ARG A 13 5.830 9.812 -9.713 1.00 0.59 H new ATOM 0 HH21 ARG A 13 3.374 11.968 -8.479 1.00 0.53 H new ATOM 0 HH22 ARG A 13 4.655 11.740 -9.675 1.00 0.53 H new ATOM 206 N LYS A 14 4.871 4.848 -4.083 1.00 0.73 N ATOM 207 CA LYS A 14 6.264 4.657 -3.556 1.00 0.77 C ATOM 208 C LYS A 14 7.298 4.585 -4.698 1.00 0.72 C ATOM 209 O LYS A 14 8.044 3.627 -4.815 1.00 0.78 O ATOM 210 CB LYS A 14 6.224 3.334 -2.767 1.00 0.93 C ATOM 211 CG LYS A 14 5.594 2.203 -3.609 1.00 0.94 C ATOM 212 CD LYS A 14 6.668 1.218 -4.095 1.00 1.00 C ATOM 213 CE LYS A 14 7.612 0.838 -2.946 1.00 1.28 C ATOM 214 NZ LYS A 14 8.924 1.459 -3.301 1.00 1.22 N ATOM 0 H LYS A 14 4.263 4.035 -3.986 1.00 0.73 H new ATOM 0 HA LYS A 14 6.569 5.496 -2.931 1.00 0.77 H new ATOM 0 HB2 LYS A 14 7.235 3.052 -2.472 1.00 0.93 H new ATOM 0 HB3 LYS A 14 5.651 3.471 -1.850 1.00 0.93 H new ATOM 0 HG2 LYS A 14 4.851 1.672 -3.014 1.00 0.94 H new ATOM 0 HG3 LYS A 14 5.072 2.629 -4.465 1.00 0.94 H new ATOM 0 HD2 LYS A 14 6.193 0.322 -4.494 1.00 1.00 H new ATOM 0 HD3 LYS A 14 7.239 1.666 -4.909 1.00 1.00 H new ATOM 0 HE2 LYS A 14 7.243 1.214 -1.992 1.00 1.28 H new ATOM 0 HE3 LYS A 14 7.701 -0.244 -2.850 1.00 1.28 H new ATOM 0 HZ1 LYS A 14 9.477 1.621 -2.435 1.00 1.22 H new ATOM 0 HZ2 LYS A 14 9.450 0.822 -3.933 1.00 1.22 H new ATOM 0 HZ3 LYS A 14 8.760 2.366 -3.782 1.00 1.22 H new ATOM 228 N SER A 15 7.366 5.599 -5.526 1.00 0.64 N ATOM 229 CA SER A 15 8.358 5.601 -6.647 1.00 0.63 C ATOM 230 C SER A 15 9.756 5.967 -6.122 1.00 0.64 C ATOM 231 O SER A 15 10.308 7.001 -6.451 1.00 0.71 O ATOM 232 CB SER A 15 7.850 6.656 -7.641 1.00 0.66 C ATOM 233 OG SER A 15 7.281 7.756 -6.936 1.00 0.60 O ATOM 0 H SER A 15 6.775 6.429 -5.474 1.00 0.64 H new ATOM 0 HA SER A 15 8.447 4.622 -7.117 1.00 0.63 H new ATOM 0 HB2 SER A 15 8.671 7.001 -8.269 1.00 0.66 H new ATOM 0 HB3 SER A 15 7.106 6.214 -8.304 1.00 0.66 H new ATOM 0 HG SER A 15 7.971 8.186 -6.389 1.00 0.60 H new ATOM 239 N GLY A 16 10.333 5.116 -5.309 1.00 0.71 N ATOM 240 CA GLY A 16 11.694 5.394 -4.757 1.00 0.80 C ATOM 241 C GLY A 16 12.725 4.517 -5.469 1.00 0.80 C ATOM 242 O GLY A 16 13.394 3.709 -4.856 1.00 0.93 O ATOM 0 H GLY A 16 9.917 4.236 -5.003 1.00 0.71 H new ATOM 0 HA2 GLY A 16 11.943 6.447 -4.890 1.00 0.80 H new ATOM 0 HA3 GLY A 16 11.710 5.195 -3.685 1.00 0.80 H new ATOM 246 N ASN A 17 12.856 4.674 -6.762 1.00 0.72 N ATOM 247 CA ASN A 17 13.843 3.855 -7.532 1.00 0.78 C ATOM 248 C ASN A 17 15.104 4.679 -7.835 1.00 0.75 C ATOM 249 O ASN A 17 15.277 5.773 -7.329 1.00 0.81 O ATOM 250 CB ASN A 17 13.113 3.463 -8.829 1.00 0.81 C ATOM 251 CG ASN A 17 12.774 4.710 -9.657 1.00 0.76 C ATOM 252 OD1 ASN A 17 12.522 5.770 -9.120 1.00 0.96 O ATOM 253 ND2 ASN A 17 12.749 4.627 -10.957 1.00 0.91 N ATOM 0 H ASN A 17 12.319 5.337 -7.321 1.00 0.72 H new ATOM 0 HA ASN A 17 14.175 2.978 -6.976 1.00 0.78 H new ATOM 0 HB2 ASN A 17 13.738 2.790 -9.415 1.00 0.81 H new ATOM 0 HB3 ASN A 17 12.199 2.920 -8.588 1.00 0.81 H new ATOM 0 HD21 ASN A 17 12.519 5.449 -11.516 1.00 0.91 H new ATOM 0 HD22 ASN A 17 12.959 3.741 -11.416 1.00 0.91 H new ATOM 260 N LYS A 18 15.987 4.164 -8.656 1.00 0.78 N ATOM 261 CA LYS A 18 17.236 4.922 -8.987 1.00 0.80 C ATOM 262 C LYS A 18 16.923 6.136 -9.885 1.00 0.75 C ATOM 263 O LYS A 18 17.574 7.159 -9.765 1.00 0.91 O ATOM 264 CB LYS A 18 18.148 3.923 -9.711 1.00 0.88 C ATOM 265 CG LYS A 18 19.448 3.755 -8.922 1.00 1.10 C ATOM 266 CD LYS A 18 20.429 4.870 -9.303 1.00 1.16 C ATOM 267 CE LYS A 18 20.404 5.972 -8.237 1.00 1.32 C ATOM 268 NZ LYS A 18 20.135 7.235 -8.987 1.00 1.44 N ATOM 0 H LYS A 18 15.898 3.255 -9.110 1.00 0.78 H new ATOM 0 HA LYS A 18 17.712 5.320 -8.091 1.00 0.80 H new ATOM 0 HB2 LYS A 18 17.644 2.962 -9.812 1.00 0.88 H new ATOM 0 HB3 LYS A 18 18.365 4.277 -10.719 1.00 0.88 H new ATOM 0 HG2 LYS A 18 19.243 3.788 -7.852 1.00 1.10 H new ATOM 0 HG3 LYS A 18 19.890 2.781 -9.132 1.00 1.10 H new ATOM 0 HD2 LYS A 18 21.436 4.464 -9.396 1.00 1.16 H new ATOM 0 HD3 LYS A 18 20.162 5.285 -10.275 1.00 1.16 H new ATOM 0 HE2 LYS A 18 19.630 5.783 -7.493 1.00 1.32 H new ATOM 0 HE3 LYS A 18 21.353 6.025 -7.703 1.00 1.32 H new ATOM 0 HZ1 LYS A 18 20.003 8.017 -8.314 1.00 1.44 H new ATOM 0 HZ2 LYS A 18 20.940 7.447 -9.610 1.00 1.44 H new ATOM 0 HZ3 LYS A 18 19.274 7.122 -9.560 1.00 1.44 H new ATOM 282 N PRO A 19 15.926 5.997 -10.743 1.00 0.71 N ATOM 283 CA PRO A 19 15.571 7.157 -11.614 1.00 0.86 C ATOM 284 C PRO A 19 14.144 7.649 -11.299 1.00 0.86 C ATOM 285 O PRO A 19 13.214 7.368 -12.036 1.00 0.98 O ATOM 286 CB PRO A 19 15.651 6.600 -13.032 1.00 1.01 C ATOM 287 CG PRO A 19 15.412 5.135 -12.890 1.00 0.96 C ATOM 288 CD PRO A 19 15.859 4.735 -11.509 1.00 0.78 C ATOM 0 HA PRO A 19 16.231 8.012 -11.467 1.00 0.86 H new ATOM 0 HB2 PRO A 19 14.904 7.060 -13.679 1.00 1.01 H new ATOM 0 HB3 PRO A 19 16.625 6.799 -13.479 1.00 1.01 H new ATOM 0 HG2 PRO A 19 14.357 4.903 -13.034 1.00 0.96 H new ATOM 0 HG3 PRO A 19 15.966 4.581 -13.648 1.00 0.96 H new ATOM 0 HD2 PRO A 19 15.157 4.036 -11.055 1.00 0.78 H new ATOM 0 HD3 PRO A 19 16.829 4.239 -11.537 1.00 0.78 H new ATOM 296 N PRO A 20 14.017 8.379 -10.214 1.00 0.87 N ATOM 297 CA PRO A 20 12.665 8.896 -9.850 1.00 0.91 C ATOM 298 C PRO A 20 12.414 10.251 -10.533 1.00 1.16 C ATOM 299 O PRO A 20 12.236 11.264 -9.881 1.00 1.43 O ATOM 300 CB PRO A 20 12.721 9.041 -8.331 1.00 0.99 C ATOM 301 CG PRO A 20 14.167 9.214 -8.013 1.00 1.11 C ATOM 302 CD PRO A 20 14.943 8.479 -9.073 1.00 0.96 C ATOM 0 HA PRO A 20 11.854 8.241 -10.169 1.00 0.91 H new ATOM 0 HB2 PRO A 20 12.138 9.898 -7.995 1.00 0.99 H new ATOM 0 HB3 PRO A 20 12.310 8.161 -7.835 1.00 0.99 H new ATOM 0 HG2 PRO A 20 14.435 10.270 -8.002 1.00 1.11 H new ATOM 0 HG3 PRO A 20 14.394 8.817 -7.024 1.00 1.11 H new ATOM 0 HD2 PRO A 20 15.850 9.019 -9.345 1.00 0.96 H new ATOM 0 HD3 PRO A 20 15.251 7.493 -8.726 1.00 0.96 H new ATOM 310 N SER A 21 12.402 10.273 -11.845 1.00 1.22 N ATOM 311 CA SER A 21 12.169 11.558 -12.583 1.00 1.52 C ATOM 312 C SER A 21 10.795 12.144 -12.236 1.00 1.27 C ATOM 313 O SER A 21 10.670 13.322 -11.957 1.00 1.35 O ATOM 314 CB SER A 21 12.238 11.192 -14.068 1.00 1.87 C ATOM 315 OG SER A 21 12.069 12.371 -14.852 1.00 1.90 O ATOM 0 H SER A 21 12.544 9.456 -12.438 1.00 1.22 H new ATOM 0 HA SER A 21 12.907 12.315 -12.316 1.00 1.52 H new ATOM 0 HB2 SER A 21 13.196 10.725 -14.295 1.00 1.87 H new ATOM 0 HB3 SER A 21 11.463 10.465 -14.312 1.00 1.87 H new ATOM 0 HG SER A 21 12.553 13.114 -14.434 1.00 1.90 H new ATOM 321 N LYS A 22 9.761 11.340 -12.260 1.00 1.07 N ATOM 322 CA LYS A 22 8.399 11.863 -11.935 1.00 0.93 C ATOM 323 C LYS A 22 7.866 11.198 -10.659 1.00 0.73 C ATOM 324 O LYS A 22 6.787 10.633 -10.638 1.00 0.71 O ATOM 325 CB LYS A 22 7.535 11.504 -13.152 1.00 1.12 C ATOM 326 CG LYS A 22 7.478 12.699 -14.109 1.00 1.28 C ATOM 327 CD LYS A 22 8.688 12.665 -15.050 1.00 1.52 C ATOM 328 CE LYS A 22 9.187 14.092 -15.304 1.00 1.67 C ATOM 329 NZ LYS A 22 10.399 14.241 -14.446 1.00 1.68 N ATOM 0 H LYS A 22 9.801 10.347 -12.490 1.00 1.07 H new ATOM 0 HA LYS A 22 8.398 12.937 -11.746 1.00 0.93 H new ATOM 0 HB2 LYS A 22 7.950 10.635 -13.663 1.00 1.12 H new ATOM 0 HB3 LYS A 22 6.529 11.234 -12.830 1.00 1.12 H new ATOM 0 HG2 LYS A 22 6.554 12.671 -14.687 1.00 1.28 H new ATOM 0 HG3 LYS A 22 7.471 13.631 -13.543 1.00 1.28 H new ATOM 0 HD2 LYS A 22 9.485 12.064 -14.612 1.00 1.52 H new ATOM 0 HD3 LYS A 22 8.414 12.192 -15.993 1.00 1.52 H new ATOM 0 HE2 LYS A 22 9.428 14.243 -16.356 1.00 1.67 H new ATOM 0 HE3 LYS A 22 8.426 14.828 -15.042 1.00 1.67 H new ATOM 0 HZ1 LYS A 22 10.945 15.069 -14.758 1.00 1.68 H new ATOM 0 HZ2 LYS A 22 10.109 14.370 -13.456 1.00 1.68 H new ATOM 0 HZ3 LYS A 22 10.988 13.388 -14.526 1.00 1.68 H new ATOM 343 N THR A 23 8.618 11.272 -9.589 1.00 0.69 N ATOM 344 CA THR A 23 8.167 10.654 -8.301 1.00 0.59 C ATOM 345 C THR A 23 7.226 11.602 -7.533 1.00 0.60 C ATOM 346 O THR A 23 6.588 11.208 -6.576 1.00 0.80 O ATOM 347 CB THR A 23 9.455 10.384 -7.510 1.00 0.75 C ATOM 348 OG1 THR A 23 9.189 9.418 -6.503 1.00 0.79 O ATOM 349 CG2 THR A 23 9.962 11.674 -6.856 1.00 0.90 C ATOM 0 H THR A 23 9.526 11.734 -9.551 1.00 0.69 H new ATOM 0 HA THR A 23 7.599 9.739 -8.466 1.00 0.59 H new ATOM 0 HB THR A 23 10.220 10.013 -8.192 1.00 0.75 H new ATOM 0 HG1 THR A 23 9.787 8.651 -6.620 1.00 0.79 H new ATOM 0 HG21 THR A 23 10.875 11.465 -6.299 1.00 0.90 H new ATOM 0 HG22 THR A 23 10.169 12.416 -7.627 1.00 0.90 H new ATOM 0 HG23 THR A 23 9.203 12.060 -6.176 1.00 0.90 H new ATOM 357 N CYS A 24 7.128 12.844 -7.949 1.00 0.68 N ATOM 358 CA CYS A 24 6.223 13.809 -7.254 1.00 0.85 C ATOM 359 C CYS A 24 5.452 14.638 -8.291 1.00 0.80 C ATOM 360 O CYS A 24 6.039 15.337 -9.096 1.00 0.95 O ATOM 361 CB CYS A 24 7.152 14.702 -6.427 1.00 1.10 C ATOM 362 SG CYS A 24 6.178 15.641 -5.225 1.00 1.71 S ATOM 0 H CYS A 24 7.639 13.229 -8.743 1.00 0.68 H new ATOM 0 HA CYS A 24 5.483 13.311 -6.628 1.00 0.85 H new ATOM 0 HB2 CYS A 24 7.895 14.093 -5.912 1.00 1.10 H new ATOM 0 HB3 CYS A 24 7.696 15.383 -7.081 1.00 1.10 H new ATOM 0 HG CYS A 24 6.968 16.397 -4.522 1.00 1.71 H new ATOM 368 N LEU A 25 4.145 14.557 -8.284 1.00 0.77 N ATOM 369 CA LEU A 25 3.334 15.332 -9.276 1.00 0.80 C ATOM 370 C LEU A 25 2.089 15.929 -8.605 1.00 0.92 C ATOM 371 O LEU A 25 1.943 15.891 -7.396 1.00 0.95 O ATOM 372 CB LEU A 25 2.931 14.308 -10.346 1.00 0.74 C ATOM 373 CG LEU A 25 4.119 14.031 -11.274 1.00 0.78 C ATOM 374 CD1 LEU A 25 3.841 12.774 -12.098 1.00 1.02 C ATOM 375 CD2 LEU A 25 4.320 15.219 -12.217 1.00 1.02 C ATOM 0 H LEU A 25 3.603 13.988 -7.634 1.00 0.77 H new ATOM 0 HA LEU A 25 3.892 16.167 -9.698 1.00 0.80 H new ATOM 0 HB2 LEU A 25 2.605 13.382 -9.872 1.00 0.74 H new ATOM 0 HB3 LEU A 25 2.087 14.685 -10.924 1.00 0.74 H new ATOM 0 HG LEU A 25 5.018 13.884 -10.675 1.00 0.78 H new ATOM 0 HD11 LEU A 25 4.686 12.577 -12.758 1.00 1.02 H new ATOM 0 HD12 LEU A 25 3.697 11.925 -11.430 1.00 1.02 H new ATOM 0 HD13 LEU A 25 2.941 12.922 -12.695 1.00 1.02 H new ATOM 0 HD21 LEU A 25 5.165 15.021 -12.876 1.00 1.02 H new ATOM 0 HD22 LEU A 25 3.420 15.366 -12.814 1.00 1.02 H new ATOM 0 HD23 LEU A 25 4.518 16.118 -11.633 1.00 1.02 H new ATOM 387 N LYS A 26 1.191 16.485 -9.378 1.00 1.08 N ATOM 388 CA LYS A 26 -0.042 17.083 -8.785 1.00 1.24 C ATOM 389 C LYS A 26 -1.164 16.036 -8.717 1.00 1.25 C ATOM 390 O LYS A 26 -2.165 16.130 -9.404 1.00 1.43 O ATOM 391 CB LYS A 26 -0.412 18.244 -9.715 1.00 1.38 C ATOM 392 CG LYS A 26 -0.348 19.560 -8.936 1.00 1.53 C ATOM 393 CD LYS A 26 1.078 19.788 -8.419 1.00 1.50 C ATOM 394 CE LYS A 26 1.032 20.223 -6.948 1.00 1.60 C ATOM 395 NZ LYS A 26 1.148 18.962 -6.156 1.00 1.51 N ATOM 0 H LYS A 26 1.259 16.550 -10.394 1.00 1.08 H new ATOM 0 HA LYS A 26 0.114 17.429 -7.763 1.00 1.24 H new ATOM 0 HB2 LYS A 26 0.272 18.277 -10.563 1.00 1.38 H new ATOM 0 HB3 LYS A 26 -1.414 18.096 -10.119 1.00 1.38 H new ATOM 0 HG2 LYS A 26 -0.649 20.388 -9.578 1.00 1.53 H new ATOM 0 HG3 LYS A 26 -1.048 19.533 -8.101 1.00 1.53 H new ATOM 0 HD2 LYS A 26 1.662 18.873 -8.520 1.00 1.50 H new ATOM 0 HD3 LYS A 26 1.575 20.551 -9.018 1.00 1.50 H new ATOM 0 HE2 LYS A 26 1.847 20.909 -6.716 1.00 1.60 H new ATOM 0 HE3 LYS A 26 0.102 20.745 -6.722 1.00 1.60 H new ATOM 0 HZ1 LYS A 26 1.444 19.188 -5.185 1.00 1.51 H new ATOM 0 HZ2 LYS A 26 0.227 18.480 -6.134 1.00 1.51 H new ATOM 0 HZ3 LYS A 26 1.854 18.339 -6.597 1.00 1.51 H new ATOM 409 N GLU A 27 -0.997 15.040 -7.883 1.00 1.14 N ATOM 410 CA GLU A 27 -2.043 13.977 -7.749 1.00 1.21 C ATOM 411 C GLU A 27 -2.686 14.016 -6.349 1.00 1.36 C ATOM 412 O GLU A 27 -3.101 13.002 -5.816 1.00 1.41 O ATOM 413 CB GLU A 27 -1.298 12.653 -7.982 1.00 0.98 C ATOM 414 CG GLU A 27 -0.321 12.378 -6.827 1.00 0.82 C ATOM 415 CD GLU A 27 0.979 11.789 -7.381 1.00 0.64 C ATOM 416 OE1 GLU A 27 1.866 12.561 -7.713 1.00 0.67 O ATOM 417 OE2 GLU A 27 1.067 10.576 -7.461 1.00 1.13 O ATOM 0 H GLU A 27 -0.179 14.916 -7.287 1.00 1.14 H new ATOM 0 HA GLU A 27 -2.859 14.111 -8.460 1.00 1.21 H new ATOM 0 HB2 GLU A 27 -2.014 11.835 -8.064 1.00 0.98 H new ATOM 0 HB3 GLU A 27 -0.753 12.696 -8.925 1.00 0.98 H new ATOM 0 HG2 GLU A 27 -0.112 13.301 -6.287 1.00 0.82 H new ATOM 0 HG3 GLU A 27 -0.770 11.686 -6.114 1.00 0.82 H new ATOM 424 N GLU A 28 -2.778 15.184 -5.755 1.00 1.52 N ATOM 425 CA GLU A 28 -3.396 15.297 -4.393 1.00 1.79 C ATOM 426 C GLU A 28 -4.925 15.156 -4.483 1.00 1.96 C ATOM 427 O GLU A 28 -5.661 16.124 -4.409 1.00 2.70 O ATOM 428 CB GLU A 28 -2.992 16.687 -3.867 1.00 1.78 C ATOM 429 CG GLU A 28 -3.346 17.778 -4.893 1.00 1.66 C ATOM 430 CD GLU A 28 -2.066 18.448 -5.399 1.00 1.51 C ATOM 431 OE1 GLU A 28 -1.279 17.772 -6.044 1.00 1.44 O ATOM 432 OE2 GLU A 28 -1.887 19.624 -5.135 1.00 1.67 O ATOM 0 H GLU A 28 -2.452 16.064 -6.155 1.00 1.52 H new ATOM 0 HA GLU A 28 -3.053 14.509 -3.723 1.00 1.79 H new ATOM 0 HB2 GLU A 28 -3.502 16.887 -2.925 1.00 1.78 H new ATOM 0 HB3 GLU A 28 -1.922 16.707 -3.661 1.00 1.78 H new ATOM 0 HG2 GLU A 28 -3.893 17.341 -5.728 1.00 1.66 H new ATOM 0 HG3 GLU A 28 -4.000 18.521 -4.437 1.00 1.66 H new ATOM 439 N MET A 29 -5.404 13.948 -4.644 1.00 1.73 N ATOM 440 CA MET A 29 -6.880 13.721 -4.742 1.00 1.92 C ATOM 441 C MET A 29 -7.307 12.559 -3.828 1.00 2.63 C ATOM 442 O MET A 29 -6.538 12.087 -3.011 1.00 3.35 O ATOM 443 CB MET A 29 -7.126 13.374 -6.214 1.00 1.95 C ATOM 444 CG MET A 29 -8.302 14.196 -6.747 1.00 2.25 C ATOM 445 SD MET A 29 -9.009 13.367 -8.192 1.00 2.91 S ATOM 446 CE MET A 29 -10.073 12.208 -7.296 1.00 3.25 C ATOM 0 H MET A 29 -4.834 13.105 -4.712 1.00 1.73 H new ATOM 0 HA MET A 29 -7.455 14.591 -4.426 1.00 1.92 H new ATOM 0 HB2 MET A 29 -6.231 13.579 -6.801 1.00 1.95 H new ATOM 0 HB3 MET A 29 -7.337 12.310 -6.317 1.00 1.95 H new ATOM 0 HG2 MET A 29 -9.060 14.311 -5.973 1.00 2.25 H new ATOM 0 HG3 MET A 29 -7.967 15.198 -7.016 1.00 2.25 H new ATOM 0 HE1 MET A 29 -10.742 11.710 -7.998 1.00 3.25 H new ATOM 0 HE2 MET A 29 -9.457 11.464 -6.792 1.00 3.25 H new ATOM 0 HE3 MET A 29 -10.662 12.752 -6.557 1.00 3.25 H new ATOM 456 N ALA A 30 -8.527 12.099 -3.966 1.00 2.97 N ATOM 457 CA ALA A 30 -9.013 10.968 -3.112 1.00 4.14 C ATOM 458 C ALA A 30 -8.933 9.639 -3.879 1.00 4.83 C ATOM 459 O ALA A 30 -9.123 9.653 -5.087 1.00 5.68 O ATOM 460 CB ALA A 30 -10.468 11.313 -2.784 1.00 4.46 C ATOM 461 OXT ALA A 30 -8.677 8.629 -3.245 1.00 4.74 O ATOM 0 H ALA A 30 -9.209 12.458 -4.634 1.00 2.97 H new ATOM 0 HA ALA A 30 -8.409 10.847 -2.213 1.00 4.14 H new ATOM 0 HB1 ALA A 30 -10.896 10.529 -2.159 1.00 4.46 H new ATOM 0 HB2 ALA A 30 -10.505 12.263 -2.251 1.00 4.46 H new ATOM 0 HB3 ALA A 30 -11.040 11.393 -3.708 1.00 4.46 H new TER 467 ALA A 30