USER MOD reduce.3.24.130724 H: found=0, std=0, add=236, rem=0, adj=13 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 15 SER OG : rot -71:sc= 1.14 USER MOD Set 1.2: A 23 THR OG1 : rot -172:sc= 0.898 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 SER OG : rot 170:sc= -0.205 USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 6 CYS SG : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 30:sc= -0.0719 USER MOD Single : A 14 LYS NZ :NH3+ 160:sc= 0.973 (180deg=0.0949) USER MOD Single : A 17 ASN : amide:sc= 0.118 K(o=0.12,f=-6.6!) USER MOD Single : A 18 LYS NZ :NH3+ -160:sc= 1.2 (180deg=1.08) USER MOD Single : A 21 SER OG : rot 180:sc= -0.114 USER MOD Single : A 22 LYS NZ :NH3+ -159:sc= 2.32 (180deg=2.16) USER MOD Single : A 24 CYS SG : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ -176:sc= 1.13 (180deg=1.05) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 5.344 11.698 20.997 1.00 2.06 N ATOM 2 CA MET A 1 6.504 10.759 20.886 1.00 1.73 C ATOM 3 C MET A 1 6.145 9.570 19.982 1.00 1.58 C ATOM 4 O MET A 1 6.709 9.405 18.918 1.00 1.79 O ATOM 5 CB MET A 1 6.784 10.288 22.320 1.00 2.05 C ATOM 6 CG MET A 1 7.899 11.140 22.934 1.00 2.97 C ATOM 7 SD MET A 1 9.466 10.765 22.111 1.00 3.84 S ATOM 8 CE MET A 1 10.488 11.951 23.019 1.00 4.90 C ATOM 0 H1 MET A 1 5.602 12.497 21.611 1.00 2.06 H new ATOM 0 H2 MET A 1 5.094 12.054 20.052 1.00 2.06 H new ATOM 0 H3 MET A 1 4.529 11.197 21.405 1.00 2.06 H new ATOM 0 HA MET A 1 7.377 11.238 20.443 1.00 1.73 H new ATOM 0 HB2 MET A 1 5.879 10.367 22.922 1.00 2.05 H new ATOM 0 HB3 MET A 1 7.075 9.238 22.318 1.00 2.05 H new ATOM 0 HG2 MET A 1 7.664 12.199 22.826 1.00 2.97 H new ATOM 0 HG3 MET A 1 7.979 10.938 24.002 1.00 2.97 H new ATOM 0 HE1 MET A 1 11.517 11.890 22.665 1.00 4.90 H new ATOM 0 HE2 MET A 1 10.107 12.959 22.856 1.00 4.90 H new ATOM 0 HE3 MET A 1 10.456 11.719 24.084 1.00 4.90 H new ATOM 20 N ILE A 2 5.212 8.747 20.395 1.00 1.50 N ATOM 21 CA ILE A 2 4.816 7.572 19.556 1.00 1.64 C ATOM 22 C ILE A 2 3.466 7.842 18.877 1.00 1.45 C ATOM 23 O ILE A 2 2.592 8.471 19.443 1.00 1.43 O ATOM 24 CB ILE A 2 4.706 6.394 20.535 1.00 2.05 C ATOM 25 CG1 ILE A 2 6.062 6.151 21.217 1.00 2.29 C ATOM 26 CG2 ILE A 2 4.285 5.129 19.780 1.00 2.40 C ATOM 27 CD1 ILE A 2 7.145 5.902 20.162 1.00 2.48 C ATOM 0 H ILE A 2 4.707 8.838 21.277 1.00 1.50 H new ATOM 0 HA ILE A 2 5.536 7.369 18.763 1.00 1.64 H new ATOM 0 HB ILE A 2 3.958 6.633 21.291 1.00 2.05 H new ATOM 0 HG12 ILE A 2 6.330 7.013 21.828 1.00 2.29 H new ATOM 0 HG13 ILE A 2 5.992 5.294 21.887 1.00 2.29 H new ATOM 0 HG21 ILE A 2 4.209 4.296 20.479 1.00 2.40 H new ATOM 0 HG22 ILE A 2 3.318 5.294 19.305 1.00 2.40 H new ATOM 0 HG23 ILE A 2 5.029 4.896 19.018 1.00 2.40 H new ATOM 0 HD11 ILE A 2 8.102 5.731 20.656 1.00 2.48 H new ATOM 0 HD12 ILE A 2 6.881 5.026 19.569 1.00 2.48 H new ATOM 0 HD13 ILE A 2 7.224 6.771 19.509 1.00 2.48 H new ATOM 39 N SER A 3 3.292 7.370 17.667 1.00 1.45 N ATOM 40 CA SER A 3 1.999 7.597 16.947 1.00 1.31 C ATOM 41 C SER A 3 1.014 6.460 17.247 1.00 1.23 C ATOM 42 O SER A 3 -0.045 6.682 17.805 1.00 1.31 O ATOM 43 CB SER A 3 2.364 7.621 15.458 1.00 1.34 C ATOM 44 OG SER A 3 1.191 7.408 14.676 1.00 1.29 O ATOM 0 H SER A 3 3.989 6.837 17.146 1.00 1.45 H new ATOM 0 HA SER A 3 1.514 8.522 17.258 1.00 1.31 H new ATOM 0 HB2 SER A 3 2.817 8.578 15.199 1.00 1.34 H new ATOM 0 HB3 SER A 3 3.103 6.850 15.242 1.00 1.34 H new ATOM 0 HG SER A 3 1.391 7.582 13.733 1.00 1.29 H new ATOM 50 N SER A 4 1.355 5.243 16.872 1.00 1.19 N ATOM 51 CA SER A 4 0.450 4.065 17.118 1.00 1.24 C ATOM 52 C SER A 4 -0.866 4.177 16.325 1.00 1.18 C ATOM 53 O SER A 4 -1.745 3.346 16.459 1.00 1.28 O ATOM 54 CB SER A 4 0.170 4.072 18.622 1.00 1.43 C ATOM 55 OG SER A 4 0.659 2.867 19.197 1.00 1.58 O ATOM 0 H SER A 4 2.230 5.014 16.401 1.00 1.19 H new ATOM 0 HA SER A 4 0.920 3.138 16.789 1.00 1.24 H new ATOM 0 HB2 SER A 4 0.650 4.932 19.089 1.00 1.43 H new ATOM 0 HB3 SER A 4 -0.901 4.167 18.804 1.00 1.43 H new ATOM 0 HG SER A 4 0.483 2.869 20.161 1.00 1.58 H new ATOM 61 N VAL A 5 -1.012 5.191 15.508 1.00 1.08 N ATOM 62 CA VAL A 5 -2.273 5.352 14.715 1.00 1.08 C ATOM 63 C VAL A 5 -1.977 5.416 13.205 1.00 0.97 C ATOM 64 O VAL A 5 -2.798 5.028 12.396 1.00 1.01 O ATOM 65 CB VAL A 5 -2.893 6.664 15.215 1.00 1.13 C ATOM 66 CG1 VAL A 5 -2.079 7.865 14.720 1.00 1.07 C ATOM 67 CG2 VAL A 5 -4.329 6.780 14.698 1.00 1.24 C ATOM 0 H VAL A 5 -0.311 5.916 15.355 1.00 1.08 H new ATOM 0 HA VAL A 5 -2.948 4.507 14.849 1.00 1.08 H new ATOM 0 HB VAL A 5 -2.889 6.659 16.305 1.00 1.13 H new ATOM 0 HG11 VAL A 5 -2.533 8.787 15.084 1.00 1.07 H new ATOM 0 HG12 VAL A 5 -1.058 7.791 15.094 1.00 1.07 H new ATOM 0 HG13 VAL A 5 -2.067 7.872 13.630 1.00 1.07 H new ATOM 0 HG21 VAL A 5 -4.769 7.712 15.053 1.00 1.24 H new ATOM 0 HG22 VAL A 5 -4.325 6.773 13.608 1.00 1.24 H new ATOM 0 HG23 VAL A 5 -4.917 5.938 15.064 1.00 1.24 H new ATOM 77 N CYS A 6 -0.814 5.907 12.832 1.00 0.93 N ATOM 78 CA CYS A 6 -0.435 6.016 11.383 1.00 0.91 C ATOM 79 C CYS A 6 -1.285 7.082 10.675 1.00 0.90 C ATOM 80 O CYS A 6 -2.372 7.419 11.102 1.00 0.96 O ATOM 81 CB CYS A 6 -0.682 4.630 10.777 1.00 0.95 C ATOM 82 SG CYS A 6 0.466 4.357 9.403 1.00 1.08 S ATOM 0 H CYS A 6 -0.102 6.241 13.481 1.00 0.93 H new ATOM 0 HA CYS A 6 0.605 6.320 11.266 1.00 0.91 H new ATOM 0 HB2 CYS A 6 -0.546 3.860 11.537 1.00 0.95 H new ATOM 0 HB3 CYS A 6 -1.711 4.553 10.426 1.00 0.95 H new ATOM 0 HG CYS A 6 0.258 3.180 8.891 1.00 1.08 H new ATOM 88 N VAL A 7 -0.782 7.616 9.592 1.00 0.91 N ATOM 89 CA VAL A 7 -1.534 8.663 8.839 1.00 0.98 C ATOM 90 C VAL A 7 -1.611 8.285 7.354 1.00 0.94 C ATOM 91 O VAL A 7 -0.972 7.352 6.904 1.00 0.92 O ATOM 92 CB VAL A 7 -0.724 9.958 9.026 1.00 1.05 C ATOM 93 CG1 VAL A 7 -1.579 11.161 8.623 1.00 1.21 C ATOM 94 CG2 VAL A 7 -0.309 10.111 10.493 1.00 1.14 C ATOM 0 H VAL A 7 0.124 7.369 9.194 1.00 0.91 H new ATOM 0 HA VAL A 7 -2.558 8.774 9.196 1.00 0.98 H new ATOM 0 HB VAL A 7 0.167 9.909 8.400 1.00 1.05 H new ATOM 0 HG11 VAL A 7 -1.004 12.077 8.756 1.00 1.21 H new ATOM 0 HG12 VAL A 7 -1.872 11.065 7.578 1.00 1.21 H new ATOM 0 HG13 VAL A 7 -2.471 11.199 9.248 1.00 1.21 H new ATOM 0 HG21 VAL A 7 0.264 11.030 10.615 1.00 1.14 H new ATOM 0 HG22 VAL A 7 -1.199 10.152 11.121 1.00 1.14 H new ATOM 0 HG23 VAL A 7 0.304 9.260 10.788 1.00 1.14 H new HETATM 104 N SEP A 8 -2.387 9.010 6.595 1.00 0.99 N HETATM 105 CA SEP A 8 -2.521 8.711 5.131 1.00 1.04 C HETATM 106 CB SEP A 8 -3.599 9.670 4.626 1.00 1.21 C HETATM 107 OG SEP A 8 -4.889 9.155 4.974 1.00 1.40 O HETATM 108 C SEP A 8 -1.198 8.966 4.396 1.00 0.99 C HETATM 109 O SEP A 8 -0.875 8.291 3.438 1.00 1.03 O HETATM 110 P SEP A 8 -5.924 10.050 5.823 1.00 1.48 P HETATM 111 O1P SEP A 8 -5.341 10.285 7.162 1.00 1.74 O HETATM 112 O2P SEP A 8 -6.336 11.198 4.985 1.00 2.16 O HETATM 113 O3P SEP A 8 -7.186 9.066 5.988 1.00 1.93 O HETATM 0 HB3 SEP A 8 -3.458 10.658 5.065 1.00 1.21 H new HETATM 0 HB2 SEP A 8 -3.521 9.787 3.545 1.00 1.21 H new HETATM 0 HA SEP A 8 -2.780 7.667 4.956 1.00 1.04 H new HETATM 0 H SEP A 8 -2.965 9.733 7.023 1.00 0.99 H new ATOM 119 N SER A 9 -0.440 9.940 4.841 1.00 1.00 N ATOM 120 CA SER A 9 0.868 10.268 4.189 1.00 1.06 C ATOM 121 C SER A 9 0.659 10.716 2.739 1.00 1.16 C ATOM 122 O SER A 9 -0.424 11.106 2.341 1.00 1.26 O ATOM 123 CB SER A 9 1.686 8.974 4.240 1.00 0.97 C ATOM 124 OG SER A 9 3.022 9.281 4.623 1.00 1.29 O ATOM 0 H SER A 9 -0.676 10.530 5.639 1.00 1.00 H new ATOM 0 HA SER A 9 1.374 11.089 4.697 1.00 1.06 H new ATOM 0 HB2 SER A 9 1.242 8.277 4.951 1.00 0.97 H new ATOM 0 HB3 SER A 9 1.677 8.485 3.266 1.00 0.97 H new ATOM 0 HG SER A 9 3.550 8.456 4.659 1.00 1.29 H new ATOM 130 N TYR A 10 1.702 10.671 1.958 1.00 1.17 N ATOM 131 CA TYR A 10 1.613 11.092 0.522 1.00 1.29 C ATOM 132 C TYR A 10 0.615 10.215 -0.263 1.00 1.28 C ATOM 133 O TYR A 10 0.045 9.278 0.265 1.00 1.25 O ATOM 134 CB TYR A 10 3.046 10.953 -0.023 1.00 1.25 C ATOM 135 CG TYR A 10 3.392 9.510 -0.330 1.00 0.99 C ATOM 136 CD1 TYR A 10 3.021 8.475 0.543 1.00 0.93 C ATOM 137 CD2 TYR A 10 4.108 9.215 -1.493 1.00 0.88 C ATOM 138 CE1 TYR A 10 3.368 7.153 0.245 1.00 0.80 C ATOM 139 CE2 TYR A 10 4.452 7.894 -1.792 1.00 0.75 C ATOM 140 CZ TYR A 10 4.083 6.862 -0.922 1.00 0.73 C ATOM 141 OH TYR A 10 4.425 5.558 -1.214 1.00 0.79 O ATOM 0 H TYR A 10 2.627 10.357 2.253 1.00 1.17 H new ATOM 0 HA TYR A 10 1.240 12.111 0.419 1.00 1.29 H new ATOM 0 HB2 TYR A 10 3.151 11.553 -0.927 1.00 1.25 H new ATOM 0 HB3 TYR A 10 3.753 11.349 0.706 1.00 1.25 H new ATOM 0 HD1 TYR A 10 2.468 8.699 1.443 1.00 0.93 H new ATOM 0 HD2 TYR A 10 4.397 10.011 -2.163 1.00 0.88 H new ATOM 0 HE1 TYR A 10 3.084 6.356 0.916 1.00 0.80 H new ATOM 0 HE2 TYR A 10 5.002 7.670 -2.694 1.00 0.75 H new ATOM 0 HH TYR A 10 3.752 4.952 -0.840 1.00 0.79 H new ATOM 151 N ARG A 11 0.396 10.532 -1.518 1.00 1.40 N ATOM 152 CA ARG A 11 -0.571 9.752 -2.362 1.00 1.51 C ATOM 153 C ARG A 11 -0.364 8.237 -2.232 1.00 1.39 C ATOM 154 O ARG A 11 -1.314 7.475 -2.233 1.00 1.53 O ATOM 155 CB ARG A 11 -0.295 10.205 -3.799 1.00 1.68 C ATOM 156 CG ARG A 11 -1.565 10.814 -4.395 1.00 1.94 C ATOM 157 CD ARG A 11 -2.023 9.984 -5.601 1.00 2.11 C ATOM 158 NE ARG A 11 -2.484 8.681 -5.032 1.00 2.12 N ATOM 159 CZ ARG A 11 -3.632 8.597 -4.418 1.00 2.24 C ATOM 160 NH1 ARG A 11 -4.723 8.975 -5.019 1.00 2.37 N ATOM 161 NH2 ARG A 11 -3.685 8.125 -3.206 1.00 2.44 N ATOM 0 H ARG A 11 0.851 11.307 -2.000 1.00 1.40 H new ATOM 0 HA ARG A 11 -1.599 9.937 -2.050 1.00 1.51 H new ATOM 0 HB2 ARG A 11 0.513 10.937 -3.812 1.00 1.68 H new ATOM 0 HB3 ARG A 11 0.032 9.358 -4.402 1.00 1.68 H new ATOM 0 HG2 ARG A 11 -2.353 10.844 -3.642 1.00 1.94 H new ATOM 0 HG3 ARG A 11 -1.377 11.843 -4.701 1.00 1.94 H new ATOM 0 HD2 ARG A 11 -2.828 10.484 -6.140 1.00 2.11 H new ATOM 0 HD3 ARG A 11 -1.208 9.837 -6.310 1.00 2.11 H new ATOM 0 HE ARG A 11 -1.897 7.852 -5.124 1.00 2.12 H new ATOM 0 HH11 ARG A 11 -4.681 9.338 -5.971 1.00 2.37 H new ATOM 0 HH12 ARG A 11 -5.620 8.909 -4.537 1.00 2.37 H new ATOM 0 HH21 ARG A 11 -2.830 7.822 -2.739 1.00 2.44 H new ATOM 0 HH22 ARG A 11 -4.581 8.058 -2.723 1.00 2.44 H new ATOM 175 N GLY A 12 0.859 7.804 -2.142 1.00 1.19 N ATOM 176 CA GLY A 12 1.142 6.339 -2.034 1.00 1.11 C ATOM 177 C GLY A 12 1.953 5.893 -3.252 1.00 1.05 C ATOM 178 O GLY A 12 2.080 4.716 -3.531 1.00 1.09 O ATOM 0 H GLY A 12 1.685 8.403 -2.138 1.00 1.19 H new ATOM 0 HA2 GLY A 12 1.694 6.130 -1.118 1.00 1.11 H new ATOM 0 HA3 GLY A 12 0.208 5.779 -1.979 1.00 1.11 H new ATOM 182 N ARG A 13 2.494 6.834 -3.984 1.00 1.02 N ATOM 183 CA ARG A 13 3.290 6.500 -5.192 1.00 0.98 C ATOM 184 C ARG A 13 4.725 6.095 -4.806 1.00 0.81 C ATOM 185 O ARG A 13 5.680 6.815 -5.037 1.00 0.75 O ATOM 186 CB ARG A 13 3.248 7.788 -6.032 1.00 1.09 C ATOM 187 CG ARG A 13 3.987 8.936 -5.322 1.00 1.03 C ATOM 188 CD ARG A 13 4.874 9.688 -6.326 1.00 1.08 C ATOM 189 NE ARG A 13 5.679 8.629 -7.010 1.00 0.86 N ATOM 190 CZ ARG A 13 5.899 8.688 -8.296 1.00 0.83 C ATOM 191 NH1 ARG A 13 4.936 9.004 -9.115 1.00 1.18 N ATOM 192 NH2 ARG A 13 7.081 8.415 -8.763 1.00 0.92 N ATOM 0 H ARG A 13 2.414 7.832 -3.788 1.00 1.02 H new ATOM 0 HA ARG A 13 2.897 5.647 -5.745 1.00 0.98 H new ATOM 0 HB2 ARG A 13 3.703 7.606 -7.006 1.00 1.09 H new ATOM 0 HB3 ARG A 13 2.212 8.075 -6.212 1.00 1.09 H new ATOM 0 HG2 ARG A 13 3.267 9.622 -4.875 1.00 1.03 H new ATOM 0 HG3 ARG A 13 4.597 8.540 -4.510 1.00 1.03 H new ATOM 0 HD2 ARG A 13 4.271 10.248 -7.041 1.00 1.08 H new ATOM 0 HD3 ARG A 13 5.518 10.407 -5.820 1.00 1.08 H new ATOM 0 HE ARG A 13 6.060 7.854 -6.467 1.00 0.86 H new ATOM 0 HH11 ARG A 13 4.004 9.207 -8.753 1.00 1.18 H new ATOM 0 HH12 ARG A 13 5.114 9.048 -10.118 1.00 1.18 H new ATOM 0 HH21 ARG A 13 7.834 8.155 -8.126 1.00 0.92 H new ATOM 0 HH22 ARG A 13 7.256 8.460 -9.767 1.00 0.92 H new ATOM 206 N LYS A 14 4.874 4.935 -4.214 1.00 0.82 N ATOM 207 CA LYS A 14 6.233 4.447 -3.796 1.00 0.80 C ATOM 208 C LYS A 14 7.119 4.116 -5.015 1.00 0.78 C ATOM 209 O LYS A 14 7.646 3.024 -5.138 1.00 0.89 O ATOM 210 CB LYS A 14 5.970 3.189 -2.946 1.00 0.96 C ATOM 211 CG LYS A 14 5.025 2.210 -3.675 1.00 1.13 C ATOM 212 CD LYS A 14 5.807 1.022 -4.257 1.00 1.33 C ATOM 213 CE LYS A 14 6.799 0.468 -3.224 1.00 1.26 C ATOM 214 NZ LYS A 14 8.151 0.826 -3.751 1.00 1.58 N ATOM 0 H LYS A 14 4.107 4.297 -3.999 1.00 0.82 H new ATOM 0 HA LYS A 14 6.774 5.211 -3.238 1.00 0.80 H new ATOM 0 HB2 LYS A 14 6.915 2.691 -2.726 1.00 0.96 H new ATOM 0 HB3 LYS A 14 5.532 3.478 -1.990 1.00 0.96 H new ATOM 0 HG2 LYS A 14 4.267 1.846 -2.982 1.00 1.13 H new ATOM 0 HG3 LYS A 14 4.501 2.732 -4.475 1.00 1.13 H new ATOM 0 HD2 LYS A 14 5.114 0.237 -4.560 1.00 1.33 H new ATOM 0 HD3 LYS A 14 6.344 1.337 -5.152 1.00 1.33 H new ATOM 0 HE2 LYS A 14 6.630 0.907 -2.241 1.00 1.26 H new ATOM 0 HE3 LYS A 14 6.692 -0.611 -3.114 1.00 1.26 H new ATOM 0 HZ1 LYS A 14 8.845 0.796 -2.977 1.00 1.58 H new ATOM 0 HZ2 LYS A 14 8.427 0.147 -4.489 1.00 1.58 H new ATOM 0 HZ3 LYS A 14 8.124 1.784 -4.154 1.00 1.58 H new ATOM 228 N SER A 15 7.301 5.061 -5.903 1.00 0.71 N ATOM 229 CA SER A 15 8.157 4.827 -7.106 1.00 0.70 C ATOM 230 C SER A 15 9.197 5.948 -7.235 1.00 0.80 C ATOM 231 O SER A 15 8.857 7.112 -7.354 1.00 1.12 O ATOM 232 CB SER A 15 7.188 4.847 -8.292 1.00 0.97 C ATOM 233 OG SER A 15 7.915 4.639 -9.500 1.00 0.90 O ATOM 0 H SER A 15 6.890 5.993 -5.845 1.00 0.71 H new ATOM 0 HA SER A 15 8.707 3.888 -7.050 1.00 0.70 H new ATOM 0 HB2 SER A 15 6.432 4.071 -8.171 1.00 0.97 H new ATOM 0 HB3 SER A 15 6.662 5.801 -8.330 1.00 0.97 H new ATOM 0 HG SER A 15 8.452 5.434 -9.700 1.00 0.90 H new ATOM 239 N GLY A 16 10.460 5.603 -7.209 1.00 0.97 N ATOM 240 CA GLY A 16 11.534 6.639 -7.324 1.00 1.32 C ATOM 241 C GLY A 16 12.871 5.951 -7.605 1.00 1.22 C ATOM 242 O GLY A 16 13.609 5.620 -6.699 1.00 1.62 O ATOM 0 H GLY A 16 10.796 4.645 -7.113 1.00 0.97 H new ATOM 0 HA2 GLY A 16 11.296 7.339 -8.125 1.00 1.32 H new ATOM 0 HA3 GLY A 16 11.596 7.219 -6.403 1.00 1.32 H new ATOM 246 N ASN A 17 13.179 5.725 -8.857 1.00 0.91 N ATOM 247 CA ASN A 17 14.463 5.046 -9.212 1.00 1.09 C ATOM 248 C ASN A 17 15.382 5.985 -10.012 1.00 0.97 C ATOM 249 O ASN A 17 15.071 7.141 -10.227 1.00 0.89 O ATOM 250 CB ASN A 17 14.047 3.830 -10.053 1.00 1.27 C ATOM 251 CG ASN A 17 13.294 4.270 -11.319 1.00 1.22 C ATOM 252 OD1 ASN A 17 12.586 5.258 -11.320 1.00 1.26 O ATOM 253 ND2 ASN A 17 13.412 3.563 -12.406 1.00 1.65 N ATOM 0 H ASN A 17 12.594 5.983 -9.652 1.00 0.91 H new ATOM 0 HA ASN A 17 15.030 4.755 -8.328 1.00 1.09 H new ATOM 0 HB2 ASN A 17 14.931 3.256 -10.332 1.00 1.27 H new ATOM 0 HB3 ASN A 17 13.414 3.171 -9.459 1.00 1.27 H new ATOM 0 HD21 ASN A 17 12.912 3.840 -13.251 1.00 1.65 H new ATOM 0 HD22 ASN A 17 14.004 2.733 -12.413 1.00 1.65 H new ATOM 260 N LYS A 18 16.519 5.493 -10.444 1.00 1.14 N ATOM 261 CA LYS A 18 17.470 6.351 -11.221 1.00 1.09 C ATOM 262 C LYS A 18 16.893 6.723 -12.601 1.00 0.87 C ATOM 263 O LYS A 18 17.122 7.824 -13.072 1.00 0.88 O ATOM 264 CB LYS A 18 18.747 5.515 -11.374 1.00 1.33 C ATOM 265 CG LYS A 18 19.933 6.284 -10.789 1.00 1.56 C ATOM 266 CD LYS A 18 20.407 7.341 -11.795 1.00 1.50 C ATOM 267 CE LYS A 18 19.893 8.724 -11.378 1.00 1.58 C ATOM 268 NZ LYS A 18 19.255 9.290 -12.603 1.00 1.48 N ATOM 0 H LYS A 18 16.830 4.533 -10.292 1.00 1.14 H new ATOM 0 HA LYS A 18 17.660 7.294 -10.708 1.00 1.09 H new ATOM 0 HB2 LYS A 18 18.632 4.559 -10.863 1.00 1.33 H new ATOM 0 HB3 LYS A 18 18.926 5.294 -12.426 1.00 1.33 H new ATOM 0 HG2 LYS A 18 19.644 6.762 -9.853 1.00 1.56 H new ATOM 0 HG3 LYS A 18 20.747 5.597 -10.558 1.00 1.56 H new ATOM 0 HD2 LYS A 18 21.496 7.347 -11.844 1.00 1.50 H new ATOM 0 HD3 LYS A 18 20.045 7.094 -12.793 1.00 1.50 H new ATOM 0 HE2 LYS A 18 19.176 8.648 -10.560 1.00 1.58 H new ATOM 0 HE3 LYS A 18 20.708 9.358 -11.029 1.00 1.58 H new ATOM 0 HZ1 LYS A 18 19.187 10.324 -12.513 1.00 1.48 H new ATOM 0 HZ2 LYS A 18 19.831 9.052 -13.436 1.00 1.48 H new ATOM 0 HZ3 LYS A 18 18.302 8.889 -12.715 1.00 1.48 H new ATOM 282 N PRO A 19 16.161 5.806 -13.204 1.00 0.90 N ATOM 283 CA PRO A 19 15.572 6.129 -14.536 1.00 0.90 C ATOM 284 C PRO A 19 14.059 6.375 -14.404 1.00 0.87 C ATOM 285 O PRO A 19 13.274 5.442 -14.414 1.00 1.00 O ATOM 286 CB PRO A 19 15.853 4.891 -15.383 1.00 1.19 C ATOM 287 CG PRO A 19 15.986 3.775 -14.405 1.00 1.33 C ATOM 288 CD PRO A 19 16.488 4.368 -13.116 1.00 1.18 C ATOM 0 HA PRO A 19 15.993 7.032 -14.977 1.00 0.90 H new ATOM 0 HB2 PRO A 19 15.043 4.703 -16.088 1.00 1.19 H new ATOM 0 HB3 PRO A 19 16.764 5.013 -15.969 1.00 1.19 H new ATOM 0 HG2 PRO A 19 15.026 3.281 -14.253 1.00 1.33 H new ATOM 0 HG3 PRO A 19 16.678 3.019 -14.776 1.00 1.33 H new ATOM 0 HD2 PRO A 19 16.006 3.906 -12.255 1.00 1.18 H new ATOM 0 HD3 PRO A 19 17.561 4.213 -13.002 1.00 1.18 H new ATOM 296 N PRO A 20 13.697 7.633 -14.284 1.00 0.89 N ATOM 297 CA PRO A 20 12.247 7.957 -14.150 1.00 0.96 C ATOM 298 C PRO A 20 11.536 7.843 -15.509 1.00 0.88 C ATOM 299 O PRO A 20 11.102 8.825 -16.081 1.00 1.06 O ATOM 300 CB PRO A 20 12.237 9.398 -13.639 1.00 1.22 C ATOM 301 CG PRO A 20 13.534 9.972 -14.094 1.00 1.26 C ATOM 302 CD PRO A 20 14.524 8.841 -14.115 1.00 1.06 C ATOM 0 HA PRO A 20 11.721 7.276 -13.481 1.00 0.96 H new ATOM 0 HB2 PRO A 20 11.393 9.956 -14.045 1.00 1.22 H new ATOM 0 HB3 PRO A 20 12.149 9.432 -12.553 1.00 1.22 H new ATOM 0 HG2 PRO A 20 13.434 10.417 -15.084 1.00 1.26 H new ATOM 0 HG3 PRO A 20 13.864 10.763 -13.421 1.00 1.26 H new ATOM 0 HD2 PRO A 20 15.237 8.952 -14.932 1.00 1.06 H new ATOM 0 HD3 PRO A 20 15.101 8.801 -13.191 1.00 1.06 H new ATOM 310 N SER A 21 11.411 6.645 -16.023 1.00 0.81 N ATOM 311 CA SER A 21 10.725 6.454 -17.340 1.00 0.87 C ATOM 312 C SER A 21 9.217 6.293 -17.120 1.00 0.72 C ATOM 313 O SER A 21 8.419 7.020 -17.681 1.00 0.90 O ATOM 314 CB SER A 21 11.330 5.176 -17.931 1.00 1.02 C ATOM 315 OG SER A 21 11.152 4.098 -17.017 1.00 1.02 O ATOM 0 H SER A 21 11.755 5.789 -15.587 1.00 0.81 H new ATOM 0 HA SER A 21 10.862 7.304 -18.008 1.00 0.87 H new ATOM 0 HB2 SER A 21 10.853 4.942 -18.883 1.00 1.02 H new ATOM 0 HB3 SER A 21 12.391 5.323 -18.134 1.00 1.02 H new ATOM 0 HG SER A 21 11.537 3.281 -17.396 1.00 1.02 H new ATOM 321 N LYS A 22 8.823 5.349 -16.301 1.00 0.59 N ATOM 322 CA LYS A 22 7.369 5.140 -16.030 1.00 0.56 C ATOM 323 C LYS A 22 7.082 5.328 -14.535 1.00 0.54 C ATOM 324 O LYS A 22 6.525 4.466 -13.878 1.00 0.68 O ATOM 325 CB LYS A 22 7.080 3.702 -16.474 1.00 0.68 C ATOM 326 CG LYS A 22 5.750 3.664 -17.230 1.00 0.75 C ATOM 327 CD LYS A 22 6.008 3.558 -18.739 1.00 0.86 C ATOM 328 CE LYS A 22 6.802 4.778 -19.228 1.00 0.93 C ATOM 329 NZ LYS A 22 5.809 5.887 -19.327 1.00 0.88 N ATOM 0 H LYS A 22 9.449 4.713 -15.807 1.00 0.59 H new ATOM 0 HA LYS A 22 6.738 5.853 -16.561 1.00 0.56 H new ATOM 0 HB2 LYS A 22 7.885 3.338 -17.112 1.00 0.68 H new ATOM 0 HB3 LYS A 22 7.038 3.043 -15.607 1.00 0.68 H new ATOM 0 HG2 LYS A 22 5.155 2.815 -16.894 1.00 0.75 H new ATOM 0 HG3 LYS A 22 5.173 4.563 -17.013 1.00 0.75 H new ATOM 0 HD2 LYS A 22 6.560 2.644 -18.958 1.00 0.86 H new ATOM 0 HD3 LYS A 22 5.060 3.493 -19.274 1.00 0.86 H new ATOM 0 HE2 LYS A 22 7.603 5.029 -18.533 1.00 0.93 H new ATOM 0 HE3 LYS A 22 7.268 4.581 -20.193 1.00 0.93 H new ATOM 0 HZ1 LYS A 22 6.171 6.621 -19.969 1.00 0.88 H new ATOM 0 HZ2 LYS A 22 4.910 5.516 -19.697 1.00 0.88 H new ATOM 0 HZ3 LYS A 22 5.652 6.298 -18.385 1.00 0.88 H new ATOM 343 N THR A 23 7.461 6.460 -13.998 1.00 0.53 N ATOM 344 CA THR A 23 7.221 6.728 -12.546 1.00 0.58 C ATOM 345 C THR A 23 6.403 8.019 -12.361 1.00 0.62 C ATOM 346 O THR A 23 6.449 8.648 -11.320 1.00 0.73 O ATOM 347 CB THR A 23 8.622 6.865 -11.931 1.00 0.89 C ATOM 348 OG1 THR A 23 8.516 6.901 -10.515 1.00 1.03 O ATOM 349 CG2 THR A 23 9.293 8.151 -12.421 1.00 1.08 C ATOM 0 H THR A 23 7.928 7.213 -14.504 1.00 0.53 H new ATOM 0 HA THR A 23 6.647 5.934 -12.069 1.00 0.58 H new ATOM 0 HB THR A 23 9.226 6.010 -12.236 1.00 0.89 H new ATOM 0 HG1 THR A 23 9.390 7.114 -10.127 1.00 1.03 H new ATOM 0 HG21 THR A 23 10.285 8.236 -11.977 1.00 1.08 H new ATOM 0 HG22 THR A 23 9.382 8.124 -13.507 1.00 1.08 H new ATOM 0 HG23 THR A 23 8.690 9.010 -12.128 1.00 1.08 H new ATOM 357 N CYS A 24 5.644 8.413 -13.355 1.00 0.69 N ATOM 358 CA CYS A 24 4.819 9.650 -13.224 1.00 0.95 C ATOM 359 C CYS A 24 3.446 9.297 -12.639 1.00 0.98 C ATOM 360 O CYS A 24 3.123 9.677 -11.528 1.00 1.07 O ATOM 361 CB CYS A 24 4.689 10.197 -14.651 1.00 1.15 C ATOM 362 SG CYS A 24 3.733 11.734 -14.627 1.00 1.80 S ATOM 0 H CYS A 24 5.562 7.930 -14.250 1.00 0.69 H new ATOM 0 HA CYS A 24 5.267 10.386 -12.557 1.00 0.95 H new ATOM 0 HB2 CYS A 24 5.677 10.378 -15.073 1.00 1.15 H new ATOM 0 HB3 CYS A 24 4.199 9.462 -15.290 1.00 1.15 H new ATOM 0 HG CYS A 24 3.626 12.197 -15.837 1.00 1.80 H new ATOM 368 N LEU A 25 2.646 8.564 -13.373 1.00 0.97 N ATOM 369 CA LEU A 25 1.297 8.169 -12.865 1.00 1.11 C ATOM 370 C LEU A 25 1.018 6.701 -13.216 1.00 1.06 C ATOM 371 O LEU A 25 -0.022 6.367 -13.751 1.00 1.16 O ATOM 372 CB LEU A 25 0.314 9.101 -13.586 1.00 1.29 C ATOM 373 CG LEU A 25 0.281 10.460 -12.881 1.00 1.49 C ATOM 374 CD1 LEU A 25 -0.132 11.542 -13.878 1.00 1.82 C ATOM 375 CD2 LEU A 25 -0.730 10.416 -11.733 1.00 1.82 C ATOM 0 H LEU A 25 2.871 8.221 -14.307 1.00 0.97 H new ATOM 0 HA LEU A 25 1.213 8.257 -11.782 1.00 1.11 H new ATOM 0 HB2 LEU A 25 0.614 9.227 -14.626 1.00 1.29 H new ATOM 0 HB3 LEU A 25 -0.683 8.660 -13.593 1.00 1.29 H new ATOM 0 HG LEU A 25 1.271 10.687 -12.486 1.00 1.49 H new ATOM 0 HD11 LEU A 25 -0.156 12.509 -13.376 1.00 1.82 H new ATOM 0 HD12 LEU A 25 0.586 11.575 -14.697 1.00 1.82 H new ATOM 0 HD13 LEU A 25 -1.122 11.314 -14.273 1.00 1.82 H new ATOM 0 HD21 LEU A 25 -0.753 11.383 -11.231 1.00 1.82 H new ATOM 0 HD22 LEU A 25 -1.720 10.188 -12.128 1.00 1.82 H new ATOM 0 HD23 LEU A 25 -0.438 9.645 -11.020 1.00 1.82 H new ATOM 387 N LYS A 26 1.952 5.824 -12.917 1.00 0.99 N ATOM 388 CA LYS A 26 1.775 4.368 -13.227 1.00 1.03 C ATOM 389 C LYS A 26 1.325 4.174 -14.685 1.00 0.98 C ATOM 390 O LYS A 26 0.256 3.657 -14.953 1.00 1.14 O ATOM 391 CB LYS A 26 0.705 3.871 -12.246 1.00 1.30 C ATOM 392 CG LYS A 26 1.344 3.516 -10.892 1.00 1.37 C ATOM 393 CD LYS A 26 2.566 2.605 -11.093 1.00 1.35 C ATOM 394 CE LYS A 26 2.170 1.352 -11.885 1.00 1.50 C ATOM 395 NZ LYS A 26 3.360 1.028 -12.726 1.00 1.47 N ATOM 0 H LYS A 26 2.837 6.059 -12.467 1.00 0.99 H new ATOM 0 HA LYS A 26 2.706 3.811 -13.118 1.00 1.03 H new ATOM 0 HB2 LYS A 26 -0.055 4.640 -12.106 1.00 1.30 H new ATOM 0 HB3 LYS A 26 0.202 2.996 -12.659 1.00 1.30 H new ATOM 0 HG2 LYS A 26 1.644 4.428 -10.375 1.00 1.37 H new ATOM 0 HG3 LYS A 26 0.612 3.017 -10.258 1.00 1.37 H new ATOM 0 HD2 LYS A 26 3.349 3.147 -11.624 1.00 1.35 H new ATOM 0 HD3 LYS A 26 2.977 2.317 -10.125 1.00 1.35 H new ATOM 0 HE2 LYS A 26 1.923 0.526 -11.218 1.00 1.50 H new ATOM 0 HE3 LYS A 26 1.291 1.538 -12.502 1.00 1.50 H new ATOM 0 HZ1 LYS A 26 3.139 0.222 -13.345 1.00 1.47 H new ATOM 0 HZ2 LYS A 26 3.609 1.853 -13.308 1.00 1.47 H new ATOM 0 HZ3 LYS A 26 4.163 0.782 -12.112 1.00 1.47 H new ATOM 409 N GLU A 27 2.138 4.589 -15.623 1.00 0.81 N ATOM 410 CA GLU A 27 1.768 4.438 -17.067 1.00 0.81 C ATOM 411 C GLU A 27 1.993 2.985 -17.514 1.00 0.85 C ATOM 412 O GLU A 27 2.964 2.669 -18.177 1.00 0.84 O ATOM 413 CB GLU A 27 2.693 5.393 -17.838 1.00 0.76 C ATOM 414 CG GLU A 27 2.727 6.772 -17.159 1.00 0.81 C ATOM 415 CD GLU A 27 4.064 6.958 -16.437 1.00 0.74 C ATOM 416 OE1 GLU A 27 5.045 7.229 -17.109 1.00 0.88 O ATOM 417 OE2 GLU A 27 4.084 6.821 -15.225 1.00 0.75 O ATOM 0 H GLU A 27 3.044 5.027 -15.453 1.00 0.81 H new ATOM 0 HA GLU A 27 0.719 4.673 -17.247 1.00 0.81 H new ATOM 0 HB2 GLU A 27 3.700 4.978 -17.882 1.00 0.76 H new ATOM 0 HB3 GLU A 27 2.345 5.495 -18.866 1.00 0.76 H new ATOM 0 HG2 GLU A 27 2.592 7.558 -17.902 1.00 0.81 H new ATOM 0 HG3 GLU A 27 1.904 6.859 -16.449 1.00 0.81 H new ATOM 424 N GLU A 28 1.100 2.101 -17.146 1.00 1.08 N ATOM 425 CA GLU A 28 1.250 0.662 -17.536 1.00 1.25 C ATOM 426 C GLU A 28 1.217 0.513 -19.063 1.00 1.25 C ATOM 427 O GLU A 28 2.044 -0.164 -19.645 1.00 1.37 O ATOM 428 CB GLU A 28 0.057 -0.059 -16.895 1.00 1.56 C ATOM 429 CG GLU A 28 0.135 0.061 -15.367 1.00 1.65 C ATOM 430 CD GLU A 28 1.287 -0.794 -14.834 1.00 1.76 C ATOM 431 OE1 GLU A 28 2.392 -0.282 -14.754 1.00 1.72 O ATOM 432 OE2 GLU A 28 1.046 -1.943 -14.508 1.00 2.01 O ATOM 0 H GLU A 28 0.271 2.313 -16.591 1.00 1.08 H new ATOM 0 HA GLU A 28 2.200 0.246 -17.201 1.00 1.25 H new ATOM 0 HB2 GLU A 28 -0.877 0.373 -17.255 1.00 1.56 H new ATOM 0 HB3 GLU A 28 0.056 -1.109 -17.187 1.00 1.56 H new ATOM 0 HG2 GLU A 28 0.282 1.103 -15.083 1.00 1.65 H new ATOM 0 HG3 GLU A 28 -0.805 -0.261 -14.920 1.00 1.65 H new ATOM 439 N MET A 29 0.275 1.148 -19.718 1.00 1.23 N ATOM 440 CA MET A 29 0.196 1.049 -21.209 1.00 1.29 C ATOM 441 C MET A 29 1.004 2.187 -21.856 1.00 1.10 C ATOM 442 O MET A 29 0.454 3.054 -22.509 1.00 1.25 O ATOM 443 CB MET A 29 -1.296 1.175 -21.539 1.00 1.57 C ATOM 444 CG MET A 29 -1.573 0.554 -22.910 1.00 1.78 C ATOM 445 SD MET A 29 -3.213 1.063 -23.482 1.00 2.68 S ATOM 446 CE MET A 29 -2.665 2.309 -24.674 1.00 3.72 C ATOM 0 H MET A 29 -0.442 1.730 -19.285 1.00 1.23 H new ATOM 0 HA MET A 29 0.611 0.115 -21.588 1.00 1.29 H new ATOM 0 HB2 MET A 29 -1.891 0.675 -20.775 1.00 1.57 H new ATOM 0 HB3 MET A 29 -1.592 2.224 -21.537 1.00 1.57 H new ATOM 0 HG2 MET A 29 -0.813 0.870 -23.624 1.00 1.78 H new ATOM 0 HG3 MET A 29 -1.519 -0.533 -22.847 1.00 1.78 H new ATOM 0 HE1 MET A 29 -3.533 2.760 -25.154 1.00 3.72 H new ATOM 0 HE2 MET A 29 -2.094 3.081 -24.157 1.00 3.72 H new ATOM 0 HE3 MET A 29 -2.036 1.838 -25.430 1.00 3.72 H new ATOM 456 N ALA A 30 2.309 2.175 -21.669 1.00 1.00 N ATOM 457 CA ALA A 30 3.203 3.234 -22.252 1.00 1.03 C ATOM 458 C ALA A 30 2.984 4.587 -21.551 1.00 0.99 C ATOM 459 O ALA A 30 3.815 4.939 -20.729 1.00 0.99 O ATOM 460 CB ALA A 30 2.847 3.314 -23.743 1.00 1.30 C ATOM 461 OXT ALA A 30 2.001 5.250 -21.844 1.00 1.40 O ATOM 0 H ALA A 30 2.799 1.463 -21.127 1.00 1.00 H new ATOM 0 HA ALA A 30 4.256 2.988 -22.113 1.00 1.03 H new ATOM 0 HB1 ALA A 30 3.466 4.070 -24.225 1.00 1.30 H new ATOM 0 HB2 ALA A 30 3.025 2.346 -24.212 1.00 1.30 H new ATOM 0 HB3 ALA A 30 1.796 3.582 -23.852 1.00 1.30 H new TER 467 ALA A 30