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 18 LYS NZ :NH3+ 171:sc= 2.42 (180deg=1.95) USER MOD Set 1.2: A 21 SER OG : rot 33:sc= 0.242 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 151:sc= 0.253 (180deg=0.0811) USER MOD Single : A 3 SER OG : rot 170:sc= 0.153 USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 6 CYS SG : rot 180:sc= -0.429 USER MOD Single : A 9 SER OG : rot 83:sc= 0.855 USER MOD Single : A 10 TYR OH : rot 100:sc= -2.06 USER MOD Single : A 14 LYS NZ :NH3+ -164:sc= 1.32 (180deg=0.937) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= 0.613 K(o=0.61,f=-4.9!) USER MOD Single : A 22 LYS NZ :NH3+ -176:sc= 3.27 (180deg=3.03) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 CYS SG : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 165:sc= 2.18 (180deg=0.908) USER MOD Single : A 29 MET CE :methyl -129:sc= -0.426 (180deg=-0.798) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 4.060 16.653 17.778 1.00 3.07 N ATOM 2 CA MET A 1 3.959 15.194 18.094 1.00 2.67 C ATOM 3 C MET A 1 3.962 14.367 16.801 1.00 2.47 C ATOM 4 O MET A 1 3.823 14.899 15.716 1.00 2.69 O ATOM 5 CB MET A 1 2.624 15.033 18.832 1.00 2.76 C ATOM 6 CG MET A 1 2.853 15.126 20.344 1.00 2.96 C ATOM 7 SD MET A 1 2.654 16.843 20.882 1.00 3.20 S ATOM 8 CE MET A 1 3.021 16.578 22.633 1.00 3.73 C ATOM 0 H1 MET A 1 3.586 17.203 18.523 1.00 3.07 H new ATOM 0 H2 MET A 1 5.062 16.929 17.728 1.00 3.07 H new ATOM 0 H3 MET A 1 3.603 16.843 16.863 1.00 3.07 H new ATOM 0 HA MET A 1 4.799 14.846 18.695 1.00 2.67 H new ATOM 0 HB2 MET A 1 1.926 15.806 18.512 1.00 2.76 H new ATOM 0 HB3 MET A 1 2.173 14.073 18.582 1.00 2.76 H new ATOM 0 HG2 MET A 1 2.145 14.485 20.870 1.00 2.96 H new ATOM 0 HG3 MET A 1 3.852 14.769 20.594 1.00 2.96 H new ATOM 0 HE1 MET A 1 2.954 17.526 23.166 1.00 3.73 H new ATOM 0 HE2 MET A 1 2.302 15.874 23.053 1.00 3.73 H new ATOM 0 HE3 MET A 1 4.028 16.173 22.737 1.00 3.73 H new ATOM 20 N ILE A 2 4.119 13.071 16.912 1.00 2.18 N ATOM 21 CA ILE A 2 4.130 12.203 15.688 1.00 2.05 C ATOM 22 C ILE A 2 2.737 11.607 15.444 1.00 1.73 C ATOM 23 O ILE A 2 1.849 11.719 16.269 1.00 1.72 O ATOM 24 CB ILE A 2 5.151 11.089 15.971 1.00 2.10 C ATOM 25 CG1 ILE A 2 4.755 10.317 17.237 1.00 1.89 C ATOM 26 CG2 ILE A 2 6.544 11.699 16.162 1.00 2.53 C ATOM 27 CD1 ILE A 2 5.152 8.847 17.086 1.00 2.01 C ATOM 0 H ILE A 2 4.240 12.575 17.795 1.00 2.18 H new ATOM 0 HA ILE A 2 4.396 12.770 14.796 1.00 2.05 H new ATOM 0 HB ILE A 2 5.166 10.403 15.124 1.00 2.10 H new ATOM 0 HG12 ILE A 2 5.247 10.750 18.108 1.00 1.89 H new ATOM 0 HG13 ILE A 2 3.681 10.399 17.404 1.00 1.89 H new ATOM 0 HG21 ILE A 2 7.264 10.906 16.362 1.00 2.53 H new ATOM 0 HG22 ILE A 2 6.835 12.233 15.257 1.00 2.53 H new ATOM 0 HG23 ILE A 2 6.525 12.393 17.002 1.00 2.53 H new ATOM 0 HD11 ILE A 2 4.870 8.300 17.986 1.00 2.01 H new ATOM 0 HD12 ILE A 2 4.639 8.418 16.225 1.00 2.01 H new ATOM 0 HD13 ILE A 2 6.230 8.774 16.940 1.00 2.01 H new ATOM 39 N SER A 3 2.544 10.966 14.316 1.00 1.59 N ATOM 40 CA SER A 3 1.212 10.352 14.013 1.00 1.39 C ATOM 41 C SER A 3 0.899 9.231 15.015 1.00 1.16 C ATOM 42 O SER A 3 -0.210 9.127 15.506 1.00 1.19 O ATOM 43 CB SER A 3 1.344 9.785 12.596 1.00 1.56 C ATOM 44 OG SER A 3 0.171 9.046 12.270 1.00 1.54 O ATOM 0 H SER A 3 3.251 10.841 13.592 1.00 1.59 H new ATOM 0 HA SER A 3 0.401 11.077 14.087 1.00 1.39 H new ATOM 0 HB2 SER A 3 1.487 10.595 11.881 1.00 1.56 H new ATOM 0 HB3 SER A 3 2.222 9.142 12.530 1.00 1.56 H new ATOM 0 HG SER A 3 0.181 8.820 11.316 1.00 1.54 H new ATOM 50 N SER A 4 1.874 8.395 15.314 1.00 1.13 N ATOM 51 CA SER A 4 1.675 7.259 16.284 1.00 1.17 C ATOM 52 C SER A 4 0.766 6.177 15.683 1.00 1.13 C ATOM 53 O SER A 4 1.132 5.020 15.615 1.00 1.30 O ATOM 54 CB SER A 4 1.047 7.875 17.538 1.00 1.30 C ATOM 55 OG SER A 4 1.799 7.481 18.680 1.00 1.69 O ATOM 0 H SER A 4 2.813 8.453 14.921 1.00 1.13 H new ATOM 0 HA SER A 4 2.620 6.769 16.519 1.00 1.17 H new ATOM 0 HB2 SER A 4 1.032 8.962 17.455 1.00 1.30 H new ATOM 0 HB3 SER A 4 0.012 7.548 17.639 1.00 1.30 H new ATOM 0 HG SER A 4 1.402 7.874 19.485 1.00 1.69 H new ATOM 61 N VAL A 5 -0.407 6.547 15.247 1.00 1.08 N ATOM 62 CA VAL A 5 -1.346 5.548 14.641 1.00 1.22 C ATOM 63 C VAL A 5 -1.026 5.327 13.153 1.00 1.15 C ATOM 64 O VAL A 5 -1.476 4.367 12.556 1.00 1.28 O ATOM 65 CB VAL A 5 -2.742 6.161 14.818 1.00 1.38 C ATOM 66 CG1 VAL A 5 -2.943 7.315 13.829 1.00 1.32 C ATOM 67 CG2 VAL A 5 -3.806 5.090 14.567 1.00 1.70 C ATOM 0 H VAL A 5 -0.761 7.503 15.283 1.00 1.08 H new ATOM 0 HA VAL A 5 -1.266 4.570 15.116 1.00 1.22 H new ATOM 0 HB VAL A 5 -2.833 6.542 15.835 1.00 1.38 H new ATOM 0 HG11 VAL A 5 -3.937 7.741 13.965 1.00 1.32 H new ATOM 0 HG12 VAL A 5 -2.191 8.083 14.009 1.00 1.32 H new ATOM 0 HG13 VAL A 5 -2.844 6.942 12.810 1.00 1.32 H new ATOM 0 HG21 VAL A 5 -4.797 5.525 14.693 1.00 1.70 H new ATOM 0 HG22 VAL A 5 -3.704 4.707 13.552 1.00 1.70 H new ATOM 0 HG23 VAL A 5 -3.675 4.274 15.278 1.00 1.70 H new ATOM 77 N CYS A 6 -0.259 6.218 12.562 1.00 1.02 N ATOM 78 CA CYS A 6 0.112 6.109 11.112 1.00 1.01 C ATOM 79 C CYS A 6 -1.090 6.439 10.219 1.00 0.94 C ATOM 80 O CYS A 6 -2.211 6.043 10.482 1.00 1.01 O ATOM 81 CB CYS A 6 0.576 4.665 10.891 1.00 1.17 C ATOM 82 SG CYS A 6 1.684 4.597 9.461 1.00 1.41 S ATOM 0 H CYS A 6 0.133 7.032 13.035 1.00 1.02 H new ATOM 0 HA CYS A 6 0.900 6.816 10.853 1.00 1.01 H new ATOM 0 HB2 CYS A 6 1.089 4.297 11.779 1.00 1.17 H new ATOM 0 HB3 CYS A 6 -0.285 4.016 10.728 1.00 1.17 H new ATOM 0 HG CYS A 6 2.079 3.372 9.276 1.00 1.41 H new ATOM 88 N VAL A 7 -0.855 7.169 9.161 1.00 0.91 N ATOM 89 CA VAL A 7 -1.958 7.544 8.233 1.00 0.90 C ATOM 90 C VAL A 7 -1.500 7.361 6.780 1.00 0.85 C ATOM 91 O VAL A 7 -0.370 6.989 6.518 1.00 0.92 O ATOM 92 CB VAL A 7 -2.244 9.021 8.552 1.00 1.00 C ATOM 93 CG1 VAL A 7 -1.143 9.912 7.967 1.00 1.07 C ATOM 94 CG2 VAL A 7 -3.596 9.429 7.961 1.00 1.14 C ATOM 0 H VAL A 7 0.064 7.524 8.899 1.00 0.91 H new ATOM 0 HA VAL A 7 -2.849 6.928 8.355 1.00 0.90 H new ATOM 0 HB VAL A 7 -2.268 9.146 9.635 1.00 1.00 H new ATOM 0 HG11 VAL A 7 -1.357 10.955 8.200 1.00 1.07 H new ATOM 0 HG12 VAL A 7 -0.182 9.634 8.399 1.00 1.07 H new ATOM 0 HG13 VAL A 7 -1.106 9.782 6.885 1.00 1.07 H new ATOM 0 HG21 VAL A 7 -3.792 10.476 8.191 1.00 1.14 H new ATOM 0 HG22 VAL A 7 -3.577 9.292 6.880 1.00 1.14 H new ATOM 0 HG23 VAL A 7 -4.383 8.810 8.391 1.00 1.14 H new HETATM 104 N SEP A 8 -2.372 7.618 5.841 1.00 0.85 N HETATM 105 CA SEP A 8 -2.009 7.464 4.393 1.00 0.84 C HETATM 106 CB SEP A 8 -3.145 8.133 3.612 1.00 0.93 C HETATM 107 OG SEP A 8 -3.274 7.507 2.328 1.00 0.97 O HETATM 108 C SEP A 8 -0.677 8.158 4.093 1.00 0.84 C HETATM 109 O SEP A 8 0.249 7.542 3.600 1.00 0.80 O HETATM 110 P SEP A 8 -2.518 8.112 1.040 1.00 1.17 P HETATM 111 O1P SEP A 8 -3.170 7.575 -0.174 1.00 1.58 O HETATM 112 O2P SEP A 8 -2.390 9.576 1.222 1.00 1.80 O HETATM 113 O3P SEP A 8 -1.054 7.457 1.152 1.00 1.57 O HETATM 0 HB3 SEP A 8 -4.080 8.049 4.165 1.00 0.93 H new HETATM 0 HB2 SEP A 8 -2.941 9.197 3.491 1.00 0.93 H new HETATM 0 HA SEP A 8 -1.889 6.416 4.119 1.00 0.84 H new HETATM 0 H SEP A 8 -3.234 8.096 6.103 1.00 0.85 H new ATOM 119 N SER A 9 -0.583 9.434 4.396 1.00 0.96 N ATOM 120 CA SER A 9 0.677 10.209 4.149 1.00 1.03 C ATOM 121 C SER A 9 0.974 10.300 2.648 1.00 0.91 C ATOM 122 O SER A 9 0.563 9.457 1.881 1.00 0.72 O ATOM 123 CB SER A 9 1.789 9.444 4.873 1.00 1.07 C ATOM 124 OG SER A 9 1.410 9.218 6.228 1.00 1.25 O ATOM 0 H SER A 9 -1.339 9.979 4.811 1.00 0.96 H new ATOM 0 HA SER A 9 0.592 11.232 4.515 1.00 1.03 H new ATOM 0 HB2 SER A 9 1.975 8.493 4.373 1.00 1.07 H new ATOM 0 HB3 SER A 9 2.719 10.011 4.835 1.00 1.07 H new ATOM 0 HG SER A 9 0.841 8.422 6.280 1.00 1.25 H new ATOM 130 N TYR A 10 1.702 11.322 2.248 1.00 1.09 N ATOM 131 CA TYR A 10 2.088 11.536 0.803 1.00 1.09 C ATOM 132 C TYR A 10 0.986 11.076 -0.187 1.00 0.93 C ATOM 133 O TYR A 10 -0.175 10.958 0.161 1.00 0.89 O ATOM 134 CB TYR A 10 3.421 10.753 0.643 1.00 1.05 C ATOM 135 CG TYR A 10 3.199 9.330 0.170 1.00 0.77 C ATOM 136 CD1 TYR A 10 2.761 8.347 1.062 1.00 0.73 C ATOM 137 CD2 TYR A 10 3.437 9.001 -1.168 1.00 0.66 C ATOM 138 CE1 TYR A 10 2.554 7.038 0.614 1.00 0.65 C ATOM 139 CE2 TYR A 10 3.233 7.694 -1.616 1.00 0.53 C ATOM 140 CZ TYR A 10 2.789 6.712 -0.726 1.00 0.58 C ATOM 141 OH TYR A 10 2.573 5.425 -1.170 1.00 0.74 O ATOM 0 H TYR A 10 2.056 12.040 2.880 1.00 1.09 H new ATOM 0 HA TYR A 10 2.209 12.592 0.562 1.00 1.09 H new ATOM 0 HB2 TYR A 10 4.063 11.274 -0.068 1.00 1.05 H new ATOM 0 HB3 TYR A 10 3.948 10.738 1.597 1.00 1.05 H new ATOM 0 HD1 TYR A 10 2.582 8.598 2.097 1.00 0.73 H new ATOM 0 HD2 TYR A 10 3.779 9.759 -1.857 1.00 0.66 H new ATOM 0 HE1 TYR A 10 2.213 6.279 1.303 1.00 0.65 H new ATOM 0 HE2 TYR A 10 3.418 7.442 -2.650 1.00 0.53 H new ATOM 0 HH TYR A 10 1.706 5.377 -1.625 1.00 0.74 H new ATOM 151 N ARG A 11 1.334 10.841 -1.425 1.00 0.91 N ATOM 152 CA ARG A 11 0.314 10.391 -2.419 1.00 0.94 C ATOM 153 C ARG A 11 0.137 8.866 -2.304 1.00 0.75 C ATOM 154 O ARG A 11 0.257 8.308 -1.231 1.00 0.61 O ATOM 155 CB ARG A 11 0.888 10.804 -3.780 1.00 1.08 C ATOM 156 CG ARG A 11 0.838 12.332 -3.917 1.00 1.47 C ATOM 157 CD ARG A 11 -0.618 12.814 -3.848 1.00 1.77 C ATOM 158 NE ARG A 11 -0.810 13.285 -2.442 1.00 1.96 N ATOM 159 CZ ARG A 11 -1.982 13.199 -1.876 1.00 1.98 C ATOM 160 NH1 ARG A 11 -2.952 13.974 -2.274 1.00 2.46 N ATOM 161 NH2 ARG A 11 -2.182 12.345 -0.912 1.00 1.87 N ATOM 0 H ARG A 11 2.281 10.941 -1.791 1.00 0.91 H new ATOM 0 HA ARG A 11 -0.672 10.830 -2.265 1.00 0.94 H new ATOM 0 HB2 ARG A 11 1.916 10.454 -3.874 1.00 1.08 H new ATOM 0 HB3 ARG A 11 0.318 10.338 -4.583 1.00 1.08 H new ATOM 0 HG2 ARG A 11 1.422 12.797 -3.123 1.00 1.47 H new ATOM 0 HG3 ARG A 11 1.287 12.636 -4.863 1.00 1.47 H new ATOM 0 HD2 ARG A 11 -0.801 13.618 -4.561 1.00 1.77 H new ATOM 0 HD3 ARG A 11 -1.311 12.009 -4.091 1.00 1.77 H new ATOM 0 HE ARG A 11 -0.022 13.675 -1.924 1.00 1.96 H new ATOM 0 HH11 ARG A 11 -2.793 14.645 -3.026 1.00 2.46 H new ATOM 0 HH12 ARG A 11 -3.870 13.909 -1.834 1.00 2.46 H new ATOM 0 HH21 ARG A 11 -1.421 11.742 -0.599 1.00 1.87 H new ATOM 0 HH22 ARG A 11 -3.099 12.280 -0.471 1.00 1.87 H new ATOM 175 N GLY A 12 -0.131 8.183 -3.387 1.00 0.89 N ATOM 176 CA GLY A 12 -0.290 6.697 -3.311 1.00 0.93 C ATOM 177 C GLY A 12 0.832 6.035 -4.109 1.00 0.93 C ATOM 178 O GLY A 12 0.743 4.881 -4.487 1.00 1.11 O ATOM 0 H GLY A 12 -0.246 8.586 -4.317 1.00 0.89 H new ATOM 0 HA2 GLY A 12 -0.258 6.368 -2.272 1.00 0.93 H new ATOM 0 HA3 GLY A 12 -1.260 6.401 -3.710 1.00 0.93 H new ATOM 182 N ARG A 13 1.883 6.767 -4.371 1.00 0.78 N ATOM 183 CA ARG A 13 3.018 6.214 -5.157 1.00 0.77 C ATOM 184 C ARG A 13 4.253 6.001 -4.264 1.00 0.63 C ATOM 185 O ARG A 13 5.210 6.752 -4.308 1.00 0.59 O ATOM 186 CB ARG A 13 3.266 7.264 -6.253 1.00 0.85 C ATOM 187 CG ARG A 13 3.585 8.638 -5.636 1.00 0.79 C ATOM 188 CD ARG A 13 4.115 9.589 -6.719 1.00 0.95 C ATOM 189 NE ARG A 13 5.243 8.859 -7.374 1.00 0.99 N ATOM 190 CZ ARG A 13 6.453 8.951 -6.897 1.00 1.01 C ATOM 191 NH1 ARG A 13 6.808 8.221 -5.880 1.00 0.96 N ATOM 192 NH2 ARG A 13 7.303 9.771 -7.443 1.00 1.26 N ATOM 0 H ARG A 13 2.002 7.734 -4.069 1.00 0.78 H new ATOM 0 HA ARG A 13 2.803 5.233 -5.581 1.00 0.77 H new ATOM 0 HB2 ARG A 13 4.093 6.945 -6.887 1.00 0.85 H new ATOM 0 HB3 ARG A 13 2.386 7.343 -6.892 1.00 0.85 H new ATOM 0 HG2 ARG A 13 2.689 9.058 -5.179 1.00 0.79 H new ATOM 0 HG3 ARG A 13 4.325 8.527 -4.844 1.00 0.79 H new ATOM 0 HD2 ARG A 13 3.336 9.836 -7.440 1.00 0.95 H new ATOM 0 HD3 ARG A 13 4.456 10.529 -6.284 1.00 0.95 H new ATOM 0 HE ARG A 13 5.065 8.286 -8.199 1.00 0.99 H new ATOM 0 HH11 ARG A 13 6.140 7.577 -5.456 1.00 0.96 H new ATOM 0 HH12 ARG A 13 7.754 8.293 -5.506 1.00 0.96 H new ATOM 0 HH21 ARG A 13 7.022 10.340 -8.242 1.00 1.26 H new ATOM 0 HH22 ARG A 13 8.250 9.845 -7.072 1.00 1.26 H new ATOM 206 N LYS A 14 4.222 4.974 -3.450 1.00 0.69 N ATOM 207 CA LYS A 14 5.371 4.677 -2.531 1.00 0.72 C ATOM 208 C LYS A 14 6.616 4.245 -3.325 1.00 0.80 C ATOM 209 O LYS A 14 7.035 3.102 -3.282 1.00 1.00 O ATOM 210 CB LYS A 14 4.880 3.541 -1.613 1.00 0.92 C ATOM 211 CG LYS A 14 4.301 2.383 -2.441 1.00 1.10 C ATOM 212 CD LYS A 14 2.799 2.251 -2.155 1.00 1.21 C ATOM 213 CE LYS A 14 2.059 1.847 -3.436 1.00 1.40 C ATOM 214 NZ LYS A 14 0.724 2.514 -3.347 1.00 1.38 N ATOM 0 H LYS A 14 3.442 4.320 -3.381 1.00 0.69 H new ATOM 0 HA LYS A 14 5.666 5.557 -1.960 1.00 0.72 H new ATOM 0 HB2 LYS A 14 5.706 3.179 -1.001 1.00 0.92 H new ATOM 0 HB3 LYS A 14 4.120 3.922 -0.930 1.00 0.92 H new ATOM 0 HG2 LYS A 14 4.465 2.564 -3.503 1.00 1.10 H new ATOM 0 HG3 LYS A 14 4.812 1.453 -2.193 1.00 1.10 H new ATOM 0 HD2 LYS A 14 2.632 1.506 -1.377 1.00 1.21 H new ATOM 0 HD3 LYS A 14 2.407 3.196 -1.780 1.00 1.21 H new ATOM 0 HE2 LYS A 14 2.603 2.172 -4.323 1.00 1.40 H new ATOM 0 HE3 LYS A 14 1.954 0.764 -3.505 1.00 1.40 H new ATOM 0 HZ1 LYS A 14 0.073 2.080 -4.031 1.00 1.38 H new ATOM 0 HZ2 LYS A 14 0.343 2.401 -2.386 1.00 1.38 H new ATOM 0 HZ3 LYS A 14 0.827 3.526 -3.562 1.00 1.38 H new ATOM 228 N SER A 15 7.212 5.164 -4.040 1.00 0.70 N ATOM 229 CA SER A 15 8.435 4.844 -4.839 1.00 0.81 C ATOM 230 C SER A 15 9.402 6.035 -4.821 1.00 0.75 C ATOM 231 O SER A 15 8.988 7.181 -4.762 1.00 0.93 O ATOM 232 CB SER A 15 7.929 4.583 -6.257 1.00 0.93 C ATOM 233 OG SER A 15 8.973 3.999 -7.024 1.00 1.13 O ATOM 0 H SER A 15 6.901 6.133 -4.106 1.00 0.70 H new ATOM 0 HA SER A 15 8.977 3.987 -4.440 1.00 0.81 H new ATOM 0 HB2 SER A 15 7.065 3.919 -6.231 1.00 0.93 H new ATOM 0 HB3 SER A 15 7.601 5.515 -6.717 1.00 0.93 H new ATOM 0 HG SER A 15 8.654 3.828 -7.934 1.00 1.13 H new ATOM 239 N GLY A 16 10.684 5.775 -4.865 1.00 0.79 N ATOM 240 CA GLY A 16 11.683 6.889 -4.841 1.00 0.90 C ATOM 241 C GLY A 16 12.087 7.175 -3.393 1.00 0.92 C ATOM 242 O GLY A 16 13.238 7.045 -3.026 1.00 1.14 O ATOM 0 H GLY A 16 11.084 4.838 -4.917 1.00 0.79 H new ATOM 0 HA2 GLY A 16 12.560 6.619 -5.429 1.00 0.90 H new ATOM 0 HA3 GLY A 16 11.258 7.784 -5.296 1.00 0.90 H new ATOM 246 N ASN A 17 11.143 7.553 -2.569 1.00 0.88 N ATOM 247 CA ASN A 17 11.460 7.839 -1.135 1.00 1.06 C ATOM 248 C ASN A 17 11.156 6.602 -0.275 1.00 0.94 C ATOM 249 O ASN A 17 10.762 5.568 -0.783 1.00 0.87 O ATOM 250 CB ASN A 17 10.550 9.011 -0.748 1.00 1.26 C ATOM 251 CG ASN A 17 11.253 9.881 0.297 1.00 1.62 C ATOM 252 OD1 ASN A 17 11.427 9.471 1.425 1.00 1.70 O ATOM 253 ND2 ASN A 17 11.670 11.071 -0.032 1.00 2.20 N ATOM 0 H ASN A 17 10.164 7.676 -2.827 1.00 0.88 H new ATOM 0 HA ASN A 17 12.511 8.082 -0.981 1.00 1.06 H new ATOM 0 HB2 ASN A 17 10.310 9.605 -1.630 1.00 1.26 H new ATOM 0 HB3 ASN A 17 9.607 8.637 -0.350 1.00 1.26 H new ATOM 0 HD21 ASN A 17 12.141 11.655 0.659 1.00 2.20 H new ATOM 0 HD22 ASN A 17 11.525 11.418 -0.980 1.00 2.20 H new ATOM 260 N LYS A 18 11.336 6.700 1.021 1.00 1.00 N ATOM 261 CA LYS A 18 11.061 5.530 1.915 1.00 0.92 C ATOM 262 C LYS A 18 9.576 5.129 1.849 1.00 0.84 C ATOM 263 O LYS A 18 8.704 5.953 2.054 1.00 0.93 O ATOM 264 CB LYS A 18 11.421 6.009 3.326 1.00 0.99 C ATOM 265 CG LYS A 18 12.267 4.942 4.028 1.00 1.09 C ATOM 266 CD LYS A 18 11.349 3.895 4.667 1.00 0.94 C ATOM 267 CE LYS A 18 11.850 2.488 4.318 1.00 0.85 C ATOM 268 NZ LYS A 18 10.656 1.604 4.455 1.00 0.67 N ATOM 0 H LYS A 18 11.662 7.540 1.499 1.00 1.00 H new ATOM 0 HA LYS A 18 11.636 4.653 1.619 1.00 0.92 H new ATOM 0 HB2 LYS A 18 11.972 6.948 3.273 1.00 0.99 H new ATOM 0 HB3 LYS A 18 10.514 6.203 3.898 1.00 0.99 H new ATOM 0 HG2 LYS A 18 12.936 4.465 3.312 1.00 1.09 H new ATOM 0 HG3 LYS A 18 12.894 5.404 4.791 1.00 1.09 H new ATOM 0 HD2 LYS A 18 11.329 4.027 5.749 1.00 0.94 H new ATOM 0 HD3 LYS A 18 10.327 4.027 4.311 1.00 0.94 H new ATOM 0 HE2 LYS A 18 12.252 2.453 3.306 1.00 0.85 H new ATOM 0 HE3 LYS A 18 12.650 2.177 4.990 1.00 0.85 H new ATOM 0 HZ1 LYS A 18 10.881 0.658 4.087 1.00 0.67 H new ATOM 0 HZ2 LYS A 18 10.391 1.532 5.458 1.00 0.67 H new ATOM 0 HZ3 LYS A 18 9.863 2.006 3.915 1.00 0.67 H new ATOM 282 N PRO A 19 9.343 3.866 1.566 1.00 0.86 N ATOM 283 CA PRO A 19 7.932 3.394 1.493 1.00 0.96 C ATOM 284 C PRO A 19 7.551 2.662 2.789 1.00 0.88 C ATOM 285 O PRO A 19 8.413 2.297 3.568 1.00 0.77 O ATOM 286 CB PRO A 19 7.926 2.431 0.311 1.00 1.15 C ATOM 287 CG PRO A 19 9.329 1.937 0.199 1.00 1.14 C ATOM 288 CD PRO A 19 10.232 2.995 0.778 1.00 1.01 C ATOM 0 HA PRO A 19 7.217 4.208 1.372 1.00 0.96 H new ATOM 0 HB2 PRO A 19 7.231 1.608 0.478 1.00 1.15 H new ATOM 0 HB3 PRO A 19 7.612 2.933 -0.604 1.00 1.15 H new ATOM 0 HG2 PRO A 19 9.448 0.996 0.737 1.00 1.14 H new ATOM 0 HG3 PRO A 19 9.585 1.743 -0.843 1.00 1.14 H new ATOM 0 HD2 PRO A 19 11.007 2.553 1.404 1.00 1.01 H new ATOM 0 HD3 PRO A 19 10.738 3.555 -0.008 1.00 1.01 H new ATOM 296 N PRO A 20 6.268 2.461 2.976 1.00 1.07 N ATOM 297 CA PRO A 20 5.826 1.746 4.211 1.00 1.08 C ATOM 298 C PRO A 20 6.020 0.229 4.044 1.00 1.04 C ATOM 299 O PRO A 20 5.067 -0.531 3.989 1.00 1.22 O ATOM 300 CB PRO A 20 4.346 2.108 4.335 1.00 1.39 C ATOM 301 CG PRO A 20 3.914 2.436 2.947 1.00 1.53 C ATOM 302 CD PRO A 20 5.114 3.006 2.240 1.00 1.34 C ATOM 0 HA PRO A 20 6.393 2.027 5.098 1.00 1.08 H new ATOM 0 HB2 PRO A 20 3.769 1.278 4.743 1.00 1.39 H new ATOM 0 HB3 PRO A 20 4.201 2.956 5.005 1.00 1.39 H new ATOM 0 HG2 PRO A 20 3.551 1.545 2.435 1.00 1.53 H new ATOM 0 HG3 PRO A 20 3.094 3.154 2.957 1.00 1.53 H new ATOM 0 HD2 PRO A 20 5.135 2.709 1.192 1.00 1.34 H new ATOM 0 HD3 PRO A 20 5.107 4.096 2.262 1.00 1.34 H new ATOM 310 N SER A 21 7.253 -0.213 3.961 1.00 0.88 N ATOM 311 CA SER A 21 7.530 -1.679 3.791 1.00 0.95 C ATOM 312 C SER A 21 7.198 -2.451 5.078 1.00 0.84 C ATOM 313 O SER A 21 6.641 -1.902 6.009 1.00 0.78 O ATOM 314 CB SER A 21 9.029 -1.777 3.468 1.00 0.98 C ATOM 315 OG SER A 21 9.762 -0.836 4.249 1.00 0.81 O ATOM 0 H SER A 21 8.083 0.379 4.004 1.00 0.88 H new ATOM 0 HA SER A 21 6.917 -2.116 3.002 1.00 0.95 H new ATOM 0 HB2 SER A 21 9.387 -2.786 3.670 1.00 0.98 H new ATOM 0 HB3 SER A 21 9.193 -1.587 2.407 1.00 0.98 H new ATOM 0 HG SER A 21 9.325 -0.722 5.119 1.00 0.81 H new ATOM 321 N LYS A 22 7.529 -3.726 5.119 1.00 0.91 N ATOM 322 CA LYS A 22 7.238 -4.579 6.326 1.00 0.87 C ATOM 323 C LYS A 22 5.724 -4.745 6.510 1.00 0.98 C ATOM 324 O LYS A 22 5.013 -3.803 6.809 1.00 0.96 O ATOM 325 CB LYS A 22 7.859 -3.855 7.532 1.00 0.72 C ATOM 326 CG LYS A 22 9.379 -3.763 7.363 1.00 0.86 C ATOM 327 CD LYS A 22 9.862 -2.383 7.822 1.00 0.84 C ATOM 328 CE LYS A 22 9.995 -2.362 9.350 1.00 0.92 C ATOM 329 NZ LYS A 22 8.794 -1.626 9.836 1.00 0.83 N ATOM 0 H LYS A 22 7.995 -4.219 4.357 1.00 0.91 H new ATOM 0 HA LYS A 22 7.658 -5.579 6.215 1.00 0.87 H new ATOM 0 HB2 LYS A 22 7.434 -2.856 7.625 1.00 0.72 H new ATOM 0 HB3 LYS A 22 7.619 -4.390 8.451 1.00 0.72 H new ATOM 0 HG2 LYS A 22 9.868 -4.544 7.946 1.00 0.86 H new ATOM 0 HG3 LYS A 22 9.650 -3.927 6.320 1.00 0.86 H new ATOM 0 HD2 LYS A 22 10.822 -2.151 7.361 1.00 0.84 H new ATOM 0 HD3 LYS A 22 9.159 -1.615 7.498 1.00 0.84 H new ATOM 0 HE2 LYS A 22 10.029 -3.373 9.756 1.00 0.92 H new ATOM 0 HE3 LYS A 22 10.914 -1.864 9.659 1.00 0.92 H new ATOM 0 HZ1 LYS A 22 8.850 -1.513 10.868 1.00 0.83 H new ATOM 0 HZ2 LYS A 22 8.756 -0.689 9.386 1.00 0.83 H new ATOM 0 HZ3 LYS A 22 7.937 -2.162 9.593 1.00 0.83 H new ATOM 343 N THR A 23 5.226 -5.939 6.327 1.00 1.19 N ATOM 344 CA THR A 23 3.753 -6.174 6.484 1.00 1.39 C ATOM 345 C THR A 23 3.379 -6.377 7.963 1.00 1.37 C ATOM 346 O THR A 23 2.224 -6.285 8.328 1.00 1.57 O ATOM 347 CB THR A 23 3.452 -7.438 5.665 1.00 1.64 C ATOM 348 OG1 THR A 23 2.047 -7.560 5.486 1.00 1.87 O ATOM 349 CG2 THR A 23 3.983 -8.680 6.388 1.00 1.71 C ATOM 0 H THR A 23 5.771 -6.763 6.076 1.00 1.19 H new ATOM 0 HA THR A 23 3.172 -5.319 6.138 1.00 1.39 H new ATOM 0 HB THR A 23 3.944 -7.357 4.696 1.00 1.64 H new ATOM 0 HG1 THR A 23 1.853 -8.365 4.962 1.00 1.87 H new ATOM 0 HG21 THR A 23 3.762 -9.568 5.796 1.00 1.71 H new ATOM 0 HG22 THR A 23 5.061 -8.591 6.520 1.00 1.71 H new ATOM 0 HG23 THR A 23 3.504 -8.766 7.363 1.00 1.71 H new ATOM 357 N CYS A 24 4.341 -6.650 8.814 1.00 1.21 N ATOM 358 CA CYS A 24 4.028 -6.852 10.262 1.00 1.25 C ATOM 359 C CYS A 24 3.955 -5.498 10.983 1.00 1.17 C ATOM 360 O CYS A 24 2.991 -5.202 11.661 1.00 1.31 O ATOM 361 CB CYS A 24 5.183 -7.697 10.810 1.00 1.28 C ATOM 362 SG CYS A 24 4.993 -9.410 10.259 1.00 1.98 S ATOM 0 H CYS A 24 5.326 -6.741 8.567 1.00 1.21 H new ATOM 0 HA CYS A 24 3.065 -7.341 10.411 1.00 1.25 H new ATOM 0 HB2 CYS A 24 6.136 -7.297 10.465 1.00 1.28 H new ATOM 0 HB3 CYS A 24 5.195 -7.653 11.899 1.00 1.28 H new ATOM 0 HG CYS A 24 5.974 -10.126 10.722 1.00 1.98 H new ATOM 368 N LEU A 25 4.968 -4.677 10.840 1.00 1.02 N ATOM 369 CA LEU A 25 4.959 -3.343 11.515 1.00 1.07 C ATOM 370 C LEU A 25 5.507 -2.259 10.577 1.00 0.93 C ATOM 371 O LEU A 25 6.403 -2.502 9.790 1.00 0.82 O ATOM 372 CB LEU A 25 5.878 -3.508 12.731 1.00 1.20 C ATOM 373 CG LEU A 25 5.080 -4.081 13.904 1.00 1.38 C ATOM 374 CD1 LEU A 25 6.045 -4.623 14.959 1.00 1.63 C ATOM 375 CD2 LEU A 25 4.219 -2.977 14.525 1.00 1.67 C ATOM 0 H LEU A 25 5.800 -4.874 10.284 1.00 1.02 H new ATOM 0 HA LEU A 25 3.952 -3.036 11.797 1.00 1.07 H new ATOM 0 HB2 LEU A 25 6.708 -4.170 12.485 1.00 1.20 H new ATOM 0 HB3 LEU A 25 6.309 -2.546 13.007 1.00 1.20 H new ATOM 0 HG LEU A 25 4.438 -4.886 13.547 1.00 1.38 H new ATOM 0 HD11 LEU A 25 5.478 -5.032 15.795 1.00 1.63 H new ATOM 0 HD12 LEU A 25 6.660 -5.408 14.520 1.00 1.63 H new ATOM 0 HD13 LEU A 25 6.686 -3.816 15.315 1.00 1.63 H new ATOM 0 HD21 LEU A 25 3.651 -3.386 15.361 1.00 1.67 H new ATOM 0 HD22 LEU A 25 4.861 -2.172 14.882 1.00 1.67 H new ATOM 0 HD23 LEU A 25 3.531 -2.587 13.775 1.00 1.67 H new ATOM 387 N LYS A 26 4.978 -1.065 10.665 1.00 1.01 N ATOM 388 CA LYS A 26 5.465 0.048 9.793 1.00 0.94 C ATOM 389 C LYS A 26 5.899 1.239 10.659 1.00 1.10 C ATOM 390 O LYS A 26 5.291 2.293 10.640 1.00 1.23 O ATOM 391 CB LYS A 26 4.266 0.416 8.912 1.00 1.01 C ATOM 392 CG LYS A 26 4.300 -0.418 7.629 1.00 0.93 C ATOM 393 CD LYS A 26 3.113 -1.385 7.611 1.00 1.09 C ATOM 394 CE LYS A 26 2.558 -1.500 6.185 1.00 1.23 C ATOM 395 NZ LYS A 26 3.629 -2.178 5.393 1.00 1.10 N ATOM 0 H LYS A 26 4.226 -0.812 11.306 1.00 1.01 H new ATOM 0 HA LYS A 26 6.330 -0.237 9.193 1.00 0.94 H new ATOM 0 HB2 LYS A 26 3.336 0.235 9.451 1.00 1.01 H new ATOM 0 HB3 LYS A 26 4.292 1.478 8.669 1.00 1.01 H new ATOM 0 HG2 LYS A 26 4.262 0.236 6.758 1.00 0.93 H new ATOM 0 HG3 LYS A 26 5.236 -0.974 7.570 1.00 0.93 H new ATOM 0 HD2 LYS A 26 3.426 -2.366 7.970 1.00 1.09 H new ATOM 0 HD3 LYS A 26 2.334 -1.032 8.287 1.00 1.09 H new ATOM 0 HE2 LYS A 26 1.633 -2.077 6.169 1.00 1.23 H new ATOM 0 HE3 LYS A 26 2.328 -0.517 5.773 1.00 1.23 H new ATOM 0 HZ1 LYS A 26 3.234 -2.516 4.492 1.00 1.10 H new ATOM 0 HZ2 LYS A 26 4.399 -1.505 5.203 1.00 1.10 H new ATOM 0 HZ3 LYS A 26 4.001 -2.986 5.932 1.00 1.10 H new ATOM 409 N GLU A 27 6.945 1.068 11.430 1.00 1.18 N ATOM 410 CA GLU A 27 7.430 2.176 12.316 1.00 1.42 C ATOM 411 C GLU A 27 8.004 3.345 11.494 1.00 1.40 C ATOM 412 O GLU A 27 8.126 4.450 11.991 1.00 1.61 O ATOM 413 CB GLU A 27 8.521 1.538 13.184 1.00 1.55 C ATOM 414 CG GLU A 27 7.917 0.397 14.018 1.00 1.58 C ATOM 415 CD GLU A 27 8.495 -0.947 13.563 1.00 1.43 C ATOM 416 OE1 GLU A 27 8.372 -1.259 12.387 1.00 1.24 O ATOM 417 OE2 GLU A 27 9.044 -1.646 14.398 1.00 1.63 O ATOM 0 H GLU A 27 7.487 0.206 11.485 1.00 1.18 H new ATOM 0 HA GLU A 27 6.620 2.598 12.911 1.00 1.42 H new ATOM 0 HB2 GLU A 27 9.324 1.155 12.554 1.00 1.55 H new ATOM 0 HB3 GLU A 27 8.962 2.288 13.841 1.00 1.55 H new ATOM 0 HG2 GLU A 27 8.131 0.555 15.075 1.00 1.58 H new ATOM 0 HG3 GLU A 27 6.832 0.391 13.910 1.00 1.58 H new ATOM 424 N GLU A 28 8.355 3.119 10.247 1.00 1.20 N ATOM 425 CA GLU A 28 8.916 4.227 9.406 1.00 1.23 C ATOM 426 C GLU A 28 7.798 5.192 8.967 1.00 1.28 C ATOM 427 O GLU A 28 7.436 5.260 7.805 1.00 1.29 O ATOM 428 CB GLU A 28 9.563 3.533 8.194 1.00 1.04 C ATOM 429 CG GLU A 28 8.523 2.681 7.446 1.00 0.79 C ATOM 430 CD GLU A 28 8.868 1.198 7.589 1.00 0.69 C ATOM 431 OE1 GLU A 28 8.442 0.605 8.566 1.00 0.81 O ATOM 432 OE2 GLU A 28 9.551 0.682 6.720 1.00 0.67 O ATOM 0 H GLU A 28 8.277 2.217 9.777 1.00 1.20 H new ATOM 0 HA GLU A 28 9.642 4.829 9.953 1.00 1.23 H new ATOM 0 HB2 GLU A 28 9.983 4.280 7.520 1.00 1.04 H new ATOM 0 HB3 GLU A 28 10.388 2.903 8.525 1.00 1.04 H new ATOM 0 HG2 GLU A 28 7.527 2.872 7.846 1.00 0.79 H new ATOM 0 HG3 GLU A 28 8.502 2.959 6.392 1.00 0.79 H new ATOM 439 N MET A 29 7.250 5.941 9.895 1.00 1.49 N ATOM 440 CA MET A 29 6.158 6.903 9.546 1.00 1.61 C ATOM 441 C MET A 29 6.751 8.190 8.955 1.00 1.84 C ATOM 442 O MET A 29 6.968 9.164 9.656 1.00 1.96 O ATOM 443 CB MET A 29 5.438 7.191 10.869 1.00 1.71 C ATOM 444 CG MET A 29 4.145 6.377 10.938 1.00 1.91 C ATOM 445 SD MET A 29 3.322 6.686 12.520 1.00 2.22 S ATOM 446 CE MET A 29 3.517 5.023 13.208 1.00 2.51 C ATOM 0 H MET A 29 7.513 5.927 10.880 1.00 1.49 H new ATOM 0 HA MET A 29 5.477 6.499 8.797 1.00 1.61 H new ATOM 0 HB2 MET A 29 6.084 6.937 11.709 1.00 1.71 H new ATOM 0 HB3 MET A 29 5.214 8.255 10.949 1.00 1.71 H new ATOM 0 HG2 MET A 29 3.486 6.650 10.114 1.00 1.91 H new ATOM 0 HG3 MET A 29 4.365 5.315 10.832 1.00 1.91 H new ATOM 0 HE1 MET A 29 2.552 4.661 13.563 1.00 2.51 H new ATOM 0 HE2 MET A 29 3.895 4.352 12.437 1.00 2.51 H new ATOM 0 HE3 MET A 29 4.222 5.053 14.039 1.00 2.51 H new ATOM 456 N ALA A 30 7.016 8.190 7.667 1.00 2.11 N ATOM 457 CA ALA A 30 7.600 9.398 6.995 1.00 2.51 C ATOM 458 C ALA A 30 8.943 9.789 7.645 1.00 2.68 C ATOM 459 O ALA A 30 9.700 8.890 7.981 1.00 2.64 O ATOM 460 CB ALA A 30 6.548 10.502 7.172 1.00 2.49 C ATOM 461 OXT ALA A 30 9.198 10.977 7.787 1.00 2.99 O ATOM 0 H ALA A 30 6.851 7.397 7.047 1.00 2.11 H new ATOM 0 HA ALA A 30 7.818 9.219 5.942 1.00 2.51 H new ATOM 0 HB1 ALA A 30 6.903 11.421 6.705 1.00 2.49 H new ATOM 0 HB2 ALA A 30 5.614 10.194 6.702 1.00 2.49 H new ATOM 0 HB3 ALA A 30 6.379 10.676 8.235 1.00 2.49 H new TER 467 ALA A 30