USER MOD reduce.3.24.130724 H: found=0, std=0, add=235, rem=0, adj=14 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 NoAdj-H: A 8 SEP H : A 8 SEP N : A 7 VAL C :(H bumps) USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -135:sc= 0.692 (180deg=-0.0466) USER MOD Single : A 3 SER OG : rot 180:sc= 0.204 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 130:sc= -0.736 USER MOD Single : A 14 LYS NZ :NH3+ 163:sc= 0.997 (180deg=0.178) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= 0.257 K(o=0.26,f=-3.4!) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 1.22 (180deg=1.22) USER MOD Single : A 21 SER OG : rot 180:sc= 0.0976 USER MOD Single : A 22 LYS NZ :NH3+ -164:sc= 2.35 (180deg=2.05) USER MOD Single : A 23 THR OG1 : rot -38:sc= 0.412 USER MOD Single : A 24 CYS SG : rot 58:sc= -0.2 USER MOD Single : A 26 LYS NZ :NH3+ 160:sc= 1.11 (180deg=-0.793) USER MOD Single : A 29 MET CE :methyl 175:sc= -0.2 (180deg=-0.258) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -9.041 10.924 13.069 1.00 4.80 N ATOM 2 CA MET A 1 -8.066 11.900 12.488 1.00 4.07 C ATOM 3 C MET A 1 -6.710 11.221 12.236 1.00 3.16 C ATOM 4 O MET A 1 -6.554 10.034 12.455 1.00 3.19 O ATOM 5 CB MET A 1 -7.935 13.020 13.534 1.00 4.21 C ATOM 6 CG MET A 1 -7.219 12.501 14.789 1.00 3.98 C ATOM 7 SD MET A 1 -8.438 12.162 16.083 1.00 4.79 S ATOM 8 CE MET A 1 -7.267 11.917 17.440 1.00 4.68 C ATOM 0 H1 MET A 1 -9.957 11.019 12.586 1.00 4.80 H new ATOM 0 H2 MET A 1 -8.681 9.957 12.942 1.00 4.80 H new ATOM 0 H3 MET A 1 -9.163 11.117 14.084 1.00 4.80 H new ATOM 0 HA MET A 1 -8.402 12.289 11.527 1.00 4.07 H new ATOM 0 HB2 MET A 1 -7.380 13.858 13.111 1.00 4.21 H new ATOM 0 HB3 MET A 1 -8.923 13.395 13.800 1.00 4.21 H new ATOM 0 HG2 MET A 1 -6.661 11.595 14.554 1.00 3.98 H new ATOM 0 HG3 MET A 1 -6.496 13.238 15.139 1.00 3.98 H new ATOM 0 HE1 MET A 1 -7.813 11.691 18.356 1.00 4.68 H new ATOM 0 HE2 MET A 1 -6.601 11.088 17.201 1.00 4.68 H new ATOM 0 HE3 MET A 1 -6.680 12.824 17.582 1.00 4.68 H new ATOM 20 N ILE A 2 -5.732 11.965 11.782 1.00 2.60 N ATOM 21 CA ILE A 2 -4.387 11.363 11.520 1.00 1.74 C ATOM 22 C ILE A 2 -3.492 11.505 12.761 1.00 1.57 C ATOM 23 O ILE A 2 -3.469 12.535 13.408 1.00 1.88 O ATOM 24 CB ILE A 2 -3.814 12.155 10.336 1.00 1.76 C ATOM 25 CG1 ILE A 2 -4.553 11.756 9.054 1.00 1.93 C ATOM 26 CG2 ILE A 2 -2.322 11.845 10.176 1.00 2.25 C ATOM 27 CD1 ILE A 2 -4.249 12.770 7.949 1.00 2.42 C ATOM 0 H ILE A 2 -5.806 12.962 11.581 1.00 2.60 H new ATOM 0 HA ILE A 2 -4.447 10.298 11.297 1.00 1.74 H new ATOM 0 HB ILE A 2 -3.943 13.221 10.521 1.00 1.76 H new ATOM 0 HG12 ILE A 2 -4.245 10.758 8.741 1.00 1.93 H new ATOM 0 HG13 ILE A 2 -5.626 11.715 9.239 1.00 1.93 H new ATOM 0 HG21 ILE A 2 -1.921 12.410 9.334 1.00 2.25 H new ATOM 0 HG22 ILE A 2 -1.792 12.126 11.086 1.00 2.25 H new ATOM 0 HG23 ILE A 2 -2.190 10.779 9.993 1.00 2.25 H new ATOM 0 HD11 ILE A 2 -4.775 12.484 7.038 1.00 2.42 H new ATOM 0 HD12 ILE A 2 -4.579 13.760 8.263 1.00 2.42 H new ATOM 0 HD13 ILE A 2 -3.176 12.789 7.757 1.00 2.42 H new ATOM 39 N SER A 3 -2.757 10.473 13.091 1.00 1.28 N ATOM 40 CA SER A 3 -1.856 10.527 14.284 1.00 1.34 C ATOM 41 C SER A 3 -0.688 9.543 14.111 1.00 1.20 C ATOM 42 O SER A 3 -0.398 9.102 13.014 1.00 1.18 O ATOM 43 CB SER A 3 -2.742 10.119 15.464 1.00 1.59 C ATOM 44 OG SER A 3 -2.010 10.271 16.677 1.00 1.79 O ATOM 0 H SER A 3 -2.742 9.589 12.582 1.00 1.28 H new ATOM 0 HA SER A 3 -1.415 11.513 14.430 1.00 1.34 H new ATOM 0 HB2 SER A 3 -3.641 10.735 15.489 1.00 1.59 H new ATOM 0 HB3 SER A 3 -3.067 9.085 15.349 1.00 1.59 H new ATOM 0 HG SER A 3 -2.575 10.012 17.435 1.00 1.79 H new ATOM 50 N SER A 4 -0.018 9.194 15.183 1.00 1.37 N ATOM 51 CA SER A 4 1.131 8.235 15.078 1.00 1.60 C ATOM 52 C SER A 4 0.633 6.822 14.746 1.00 1.70 C ATOM 53 O SER A 4 1.317 6.054 14.097 1.00 2.04 O ATOM 54 CB SER A 4 1.806 8.258 16.450 1.00 1.84 C ATOM 55 OG SER A 4 2.796 9.280 16.468 1.00 2.18 O ATOM 0 H SER A 4 -0.215 9.530 16.126 1.00 1.37 H new ATOM 0 HA SER A 4 1.819 8.518 14.282 1.00 1.60 H new ATOM 0 HB2 SER A 4 1.066 8.438 17.230 1.00 1.84 H new ATOM 0 HB3 SER A 4 2.261 7.290 16.661 1.00 1.84 H new ATOM 0 HG SER A 4 3.230 9.299 17.346 1.00 2.18 H new ATOM 61 N VAL A 5 -0.549 6.476 15.186 1.00 1.62 N ATOM 62 CA VAL A 5 -1.098 5.111 14.898 1.00 1.96 C ATOM 63 C VAL A 5 -1.752 5.080 13.511 1.00 1.94 C ATOM 64 O VAL A 5 -1.586 4.141 12.758 1.00 2.29 O ATOM 65 CB VAL A 5 -2.138 4.854 15.995 1.00 2.11 C ATOM 66 CG1 VAL A 5 -2.795 3.490 15.772 1.00 2.60 C ATOM 67 CG2 VAL A 5 -1.453 4.864 17.366 1.00 2.17 C ATOM 0 H VAL A 5 -1.162 7.080 15.734 1.00 1.62 H new ATOM 0 HA VAL A 5 -0.319 4.349 14.895 1.00 1.96 H new ATOM 0 HB VAL A 5 -2.897 5.636 15.959 1.00 2.11 H new ATOM 0 HG11 VAL A 5 -3.534 3.310 16.553 1.00 2.60 H new ATOM 0 HG12 VAL A 5 -3.286 3.477 14.799 1.00 2.60 H new ATOM 0 HG13 VAL A 5 -2.034 2.710 15.805 1.00 2.60 H new ATOM 0 HG21 VAL A 5 -2.194 4.681 18.144 1.00 2.17 H new ATOM 0 HG22 VAL A 5 -0.693 4.084 17.398 1.00 2.17 H new ATOM 0 HG23 VAL A 5 -0.985 5.834 17.532 1.00 2.17 H new ATOM 77 N CYS A 6 -2.489 6.104 13.173 1.00 1.60 N ATOM 78 CA CYS A 6 -3.157 6.149 11.836 1.00 1.56 C ATOM 79 C CYS A 6 -2.673 7.370 11.044 1.00 1.14 C ATOM 80 O CYS A 6 -2.981 8.499 11.377 1.00 0.98 O ATOM 81 CB CYS A 6 -4.653 6.263 12.136 1.00 1.82 C ATOM 82 SG CYS A 6 -5.236 4.735 12.915 1.00 2.50 S ATOM 0 H CYS A 6 -2.659 6.916 13.767 1.00 1.60 H new ATOM 0 HA CYS A 6 -2.931 5.268 11.235 1.00 1.56 H new ATOM 0 HB2 CYS A 6 -4.838 7.112 12.794 1.00 1.82 H new ATOM 0 HB3 CYS A 6 -5.206 6.447 11.215 1.00 1.82 H new ATOM 0 HG CYS A 6 -6.507 4.836 13.171 1.00 2.50 H new ATOM 88 N VAL A 7 -1.917 7.148 10.004 1.00 1.18 N ATOM 89 CA VAL A 7 -1.401 8.281 9.184 1.00 1.05 C ATOM 90 C VAL A 7 -1.660 8.020 7.692 1.00 1.03 C ATOM 91 O VAL A 7 -2.292 7.049 7.317 1.00 1.04 O ATOM 92 CB VAL A 7 0.103 8.329 9.499 1.00 1.47 C ATOM 93 CG1 VAL A 7 0.858 7.293 8.658 1.00 1.86 C ATOM 94 CG2 VAL A 7 0.652 9.726 9.201 1.00 1.68 C ATOM 0 H VAL A 7 -1.632 6.222 9.684 1.00 1.18 H new ATOM 0 HA VAL A 7 -1.890 9.228 9.412 1.00 1.05 H new ATOM 0 HB VAL A 7 0.245 8.100 10.555 1.00 1.47 H new ATOM 0 HG11 VAL A 7 1.921 7.339 8.892 1.00 1.86 H new ATOM 0 HG12 VAL A 7 0.480 6.296 8.883 1.00 1.86 H new ATOM 0 HG13 VAL A 7 0.710 7.506 7.599 1.00 1.86 H new ATOM 0 HG21 VAL A 7 1.718 9.754 9.426 1.00 1.68 H new ATOM 0 HG22 VAL A 7 0.497 9.961 8.148 1.00 1.68 H new ATOM 0 HG23 VAL A 7 0.132 10.460 9.816 1.00 1.68 H new HETATM 104 N SEP A 8 -1.173 8.883 6.845 1.00 1.17 N HETATM 105 CA SEP A 8 -1.378 8.707 5.373 1.00 1.17 C HETATM 106 CB SEP A 8 -2.266 9.879 4.948 1.00 1.19 C HETATM 107 OG SEP A 8 -3.301 9.400 4.080 1.00 1.27 O HETATM 108 C SEP A 8 -0.035 8.751 4.637 1.00 1.15 C HETATM 109 O SEP A 8 0.330 7.815 3.955 1.00 1.18 O HETATM 110 P SEP A 8 -4.696 8.866 4.682 1.00 1.41 P HETATM 111 O1P SEP A 8 -5.032 9.684 5.869 1.00 1.75 O HETATM 112 O2P SEP A 8 -5.665 8.747 3.570 1.00 1.73 O HETATM 113 O3P SEP A 8 -4.320 7.384 5.184 1.00 1.82 O HETATM 0 HB3 SEP A 8 -2.703 10.355 5.825 1.00 1.19 H new HETATM 0 HB2 SEP A 8 -1.670 10.636 4.438 1.00 1.19 H new HETATM 0 HA SEP A 8 -1.835 7.746 5.135 1.00 1.17 H new ATOM 119 N SER A 9 0.692 9.836 4.782 1.00 1.14 N ATOM 120 CA SER A 9 2.027 9.992 4.111 1.00 1.16 C ATOM 121 C SER A 9 1.885 9.977 2.585 1.00 1.09 C ATOM 122 O SER A 9 1.578 8.962 1.997 1.00 1.07 O ATOM 123 CB SER A 9 2.877 8.811 4.577 1.00 1.24 C ATOM 124 OG SER A 9 2.936 8.799 6.001 1.00 1.41 O ATOM 0 H SER A 9 0.411 10.636 5.348 1.00 1.14 H new ATOM 0 HA SER A 9 2.484 10.946 4.374 1.00 1.16 H new ATOM 0 HB2 SER A 9 2.451 7.876 4.212 1.00 1.24 H new ATOM 0 HB3 SER A 9 3.882 8.886 4.162 1.00 1.24 H new ATOM 0 HG SER A 9 3.480 8.040 6.299 1.00 1.41 H new ATOM 130 N TYR A 10 2.133 11.109 1.958 1.00 1.09 N ATOM 131 CA TYR A 10 2.053 11.249 0.458 1.00 1.06 C ATOM 132 C TYR A 10 0.913 10.402 -0.164 1.00 1.02 C ATOM 133 O TYR A 10 -0.024 10.005 0.504 1.00 1.04 O ATOM 134 CB TYR A 10 3.468 10.851 -0.040 1.00 1.08 C ATOM 135 CG TYR A 10 3.567 9.386 -0.415 1.00 1.03 C ATOM 136 CD1 TYR A 10 3.697 8.407 0.576 1.00 1.08 C ATOM 137 CD2 TYR A 10 3.545 9.015 -1.761 1.00 0.98 C ATOM 138 CE1 TYR A 10 3.797 7.058 0.217 1.00 1.10 C ATOM 139 CE2 TYR A 10 3.646 7.668 -2.120 1.00 0.97 C ATOM 140 CZ TYR A 10 3.771 6.689 -1.132 1.00 1.04 C ATOM 141 OH TYR A 10 3.866 5.358 -1.485 1.00 1.10 O ATOM 0 H TYR A 10 2.396 11.969 2.439 1.00 1.09 H new ATOM 0 HA TYR A 10 1.793 12.262 0.150 1.00 1.06 H new ATOM 0 HB2 TYR A 10 3.729 11.461 -0.905 1.00 1.08 H new ATOM 0 HB3 TYR A 10 4.198 11.072 0.739 1.00 1.08 H new ATOM 0 HD1 TYR A 10 3.720 8.692 1.617 1.00 1.08 H new ATOM 0 HD2 TYR A 10 3.450 9.771 -2.527 1.00 0.98 H new ATOM 0 HE1 TYR A 10 3.894 6.302 0.982 1.00 1.10 H new ATOM 0 HE2 TYR A 10 3.627 7.384 -3.162 1.00 0.97 H new ATOM 0 HH TYR A 10 3.147 5.134 -2.112 1.00 1.10 H new ATOM 151 N ARG A 11 0.968 10.156 -1.448 1.00 0.99 N ATOM 152 CA ARG A 11 -0.106 9.353 -2.108 1.00 1.01 C ATOM 153 C ARG A 11 0.212 7.855 -1.963 1.00 1.02 C ATOM 154 O ARG A 11 0.789 7.437 -0.978 1.00 1.05 O ATOM 155 CB ARG A 11 -0.083 9.808 -3.574 1.00 1.01 C ATOM 156 CG ARG A 11 -0.691 11.212 -3.683 1.00 1.15 C ATOM 157 CD ARG A 11 -2.175 11.168 -3.292 1.00 1.37 C ATOM 158 NE ARG A 11 -2.231 11.730 -1.908 1.00 1.48 N ATOM 159 CZ ARG A 11 -3.071 11.243 -1.037 1.00 1.55 C ATOM 160 NH1 ARG A 11 -4.349 11.445 -1.185 1.00 1.83 N ATOM 161 NH2 ARG A 11 -2.631 10.562 -0.017 1.00 1.44 N ATOM 0 H ARG A 11 1.711 10.477 -2.069 1.00 0.99 H new ATOM 0 HA ARG A 11 -1.092 9.500 -1.668 1.00 1.01 H new ATOM 0 HB2 ARG A 11 0.941 9.813 -3.948 1.00 1.01 H new ATOM 0 HB3 ARG A 11 -0.645 9.108 -4.192 1.00 1.01 H new ATOM 0 HG2 ARG A 11 -0.154 11.902 -3.032 1.00 1.15 H new ATOM 0 HG3 ARG A 11 -0.585 11.586 -4.701 1.00 1.15 H new ATOM 0 HD2 ARG A 11 -2.782 11.756 -3.981 1.00 1.37 H new ATOM 0 HD3 ARG A 11 -2.560 10.148 -3.319 1.00 1.37 H new ATOM 0 HE ARG A 11 -1.611 12.496 -1.644 1.00 1.48 H new ATOM 0 HH11 ARG A 11 -4.691 11.983 -1.981 1.00 1.83 H new ATOM 0 HH12 ARG A 11 -5.007 11.065 -0.505 1.00 1.83 H new ATOM 0 HH21 ARG A 11 -1.629 10.410 0.101 1.00 1.44 H new ATOM 0 HH22 ARG A 11 -3.288 10.181 0.664 1.00 1.44 H new ATOM 175 N GLY A 12 -0.140 7.043 -2.929 1.00 1.05 N ATOM 176 CA GLY A 12 0.169 5.585 -2.827 1.00 1.12 C ATOM 177 C GLY A 12 1.160 5.217 -3.928 1.00 1.07 C ATOM 178 O GLY A 12 1.201 4.096 -4.393 1.00 1.16 O ATOM 0 H GLY A 12 -0.626 7.326 -3.780 1.00 1.05 H new ATOM 0 HA2 GLY A 12 0.589 5.355 -1.848 1.00 1.12 H new ATOM 0 HA3 GLY A 12 -0.743 4.997 -2.928 1.00 1.12 H new ATOM 182 N ARG A 13 1.946 6.170 -4.355 1.00 0.95 N ATOM 183 CA ARG A 13 2.932 5.916 -5.438 1.00 0.90 C ATOM 184 C ARG A 13 4.371 6.118 -4.933 1.00 0.89 C ATOM 185 O ARG A 13 4.984 7.150 -5.145 1.00 0.86 O ATOM 186 CB ARG A 13 2.555 6.926 -6.534 1.00 0.86 C ATOM 187 CG ARG A 13 2.586 8.365 -5.990 1.00 0.84 C ATOM 188 CD ARG A 13 2.706 9.360 -7.153 1.00 0.91 C ATOM 189 NE ARG A 13 4.000 9.031 -7.824 1.00 0.88 N ATOM 190 CZ ARG A 13 5.094 9.656 -7.488 1.00 0.90 C ATOM 191 NH1 ARG A 13 5.751 9.292 -6.426 1.00 0.91 N ATOM 192 NH2 ARG A 13 5.530 10.641 -8.217 1.00 1.03 N ATOM 0 H ARG A 13 1.944 7.124 -3.993 1.00 0.95 H new ATOM 0 HA ARG A 13 2.903 4.890 -5.806 1.00 0.90 H new ATOM 0 HB2 ARG A 13 3.247 6.835 -7.371 1.00 0.86 H new ATOM 0 HB3 ARG A 13 1.560 6.699 -6.916 1.00 0.86 H new ATOM 0 HG2 ARG A 13 1.680 8.567 -5.419 1.00 0.84 H new ATOM 0 HG3 ARG A 13 3.427 8.487 -5.307 1.00 0.84 H new ATOM 0 HD2 ARG A 13 1.869 9.260 -7.844 1.00 0.91 H new ATOM 0 HD3 ARG A 13 2.701 10.389 -6.792 1.00 0.91 H new ATOM 0 HE ARG A 13 4.028 8.314 -8.549 1.00 0.88 H new ATOM 0 HH11 ARG A 13 5.410 8.518 -5.856 1.00 0.91 H new ATOM 0 HH12 ARG A 13 6.607 9.781 -6.163 1.00 0.91 H new ATOM 0 HH21 ARG A 13 5.016 10.924 -9.051 1.00 1.03 H new ATOM 0 HH22 ARG A 13 6.386 11.130 -7.954 1.00 1.03 H new ATOM 206 N LYS A 14 4.910 5.135 -4.256 1.00 0.99 N ATOM 207 CA LYS A 14 6.308 5.245 -3.715 1.00 1.08 C ATOM 208 C LYS A 14 7.364 5.145 -4.835 1.00 1.11 C ATOM 209 O LYS A 14 8.312 4.384 -4.743 1.00 1.25 O ATOM 210 CB LYS A 14 6.455 4.081 -2.716 1.00 1.25 C ATOM 211 CG LYS A 14 6.038 2.741 -3.358 1.00 1.32 C ATOM 212 CD LYS A 14 7.272 1.899 -3.719 1.00 1.37 C ATOM 213 CE LYS A 14 8.262 1.864 -2.547 1.00 1.49 C ATOM 214 NZ LYS A 14 9.450 2.639 -3.017 1.00 1.51 N ATOM 0 H LYS A 14 4.441 4.253 -4.051 1.00 0.99 H new ATOM 0 HA LYS A 14 6.471 6.213 -3.241 1.00 1.08 H new ATOM 0 HB2 LYS A 14 7.489 4.018 -2.375 1.00 1.25 H new ATOM 0 HB3 LYS A 14 5.841 4.273 -1.836 1.00 1.25 H new ATOM 0 HG2 LYS A 14 5.402 2.185 -2.669 1.00 1.32 H new ATOM 0 HG3 LYS A 14 5.447 2.931 -4.254 1.00 1.32 H new ATOM 0 HD2 LYS A 14 6.965 0.885 -3.974 1.00 1.37 H new ATOM 0 HD3 LYS A 14 7.758 2.316 -4.601 1.00 1.37 H new ATOM 0 HE2 LYS A 14 7.829 2.311 -1.652 1.00 1.49 H new ATOM 0 HE3 LYS A 14 8.535 0.840 -2.292 1.00 1.49 H new ATOM 0 HZ1 LYS A 14 10.036 2.906 -2.200 1.00 1.51 H new ATOM 0 HZ2 LYS A 14 10.011 2.054 -3.668 1.00 1.51 H new ATOM 0 HZ3 LYS A 14 9.132 3.498 -3.510 1.00 1.51 H new ATOM 228 N SER A 15 7.219 5.924 -5.878 1.00 1.00 N ATOM 229 CA SER A 15 8.212 5.896 -6.997 1.00 1.03 C ATOM 230 C SER A 15 8.177 7.223 -7.767 1.00 0.97 C ATOM 231 O SER A 15 7.211 7.533 -8.440 1.00 0.95 O ATOM 232 CB SER A 15 7.770 4.741 -7.897 1.00 1.05 C ATOM 233 OG SER A 15 8.870 4.328 -8.699 1.00 1.18 O ATOM 0 H SER A 15 6.450 6.583 -6.003 1.00 1.00 H new ATOM 0 HA SER A 15 9.233 5.762 -6.639 1.00 1.03 H new ATOM 0 HB2 SER A 15 7.413 3.908 -7.291 1.00 1.05 H new ATOM 0 HB3 SER A 15 6.940 5.054 -8.530 1.00 1.05 H new ATOM 0 HG SER A 15 8.593 3.587 -9.277 1.00 1.18 H new ATOM 239 N GLY A 16 9.220 8.010 -7.667 1.00 1.07 N ATOM 240 CA GLY A 16 9.251 9.319 -8.387 1.00 1.11 C ATOM 241 C GLY A 16 9.090 10.463 -7.380 1.00 1.16 C ATOM 242 O GLY A 16 8.018 10.685 -6.848 1.00 1.11 O ATOM 0 H GLY A 16 10.053 7.801 -7.116 1.00 1.07 H new ATOM 0 HA2 GLY A 16 10.192 9.426 -8.927 1.00 1.11 H new ATOM 0 HA3 GLY A 16 8.452 9.357 -9.127 1.00 1.11 H new ATOM 246 N ASN A 17 10.148 11.187 -7.117 1.00 1.33 N ATOM 247 CA ASN A 17 10.066 12.322 -6.145 1.00 1.45 C ATOM 248 C ASN A 17 9.562 13.594 -6.847 1.00 1.48 C ATOM 249 O ASN A 17 8.993 13.535 -7.922 1.00 1.45 O ATOM 250 CB ASN A 17 11.502 12.506 -5.627 1.00 1.67 C ATOM 251 CG ASN A 17 12.397 13.079 -6.734 1.00 1.83 C ATOM 252 OD1 ASN A 17 12.597 12.454 -7.755 1.00 1.88 O ATOM 253 ND2 ASN A 17 12.948 14.248 -6.571 1.00 2.05 N ATOM 0 H ASN A 17 11.068 11.042 -7.534 1.00 1.33 H new ATOM 0 HA ASN A 17 9.368 12.123 -5.332 1.00 1.45 H new ATOM 0 HB2 ASN A 17 11.503 13.175 -4.766 1.00 1.67 H new ATOM 0 HB3 ASN A 17 11.899 11.549 -5.287 1.00 1.67 H new ATOM 0 HD21 ASN A 17 13.546 14.636 -7.301 1.00 2.05 H new ATOM 0 HD22 ASN A 17 12.781 14.775 -5.714 1.00 2.05 H new ATOM 260 N LYS A 18 9.766 14.743 -6.248 1.00 1.62 N ATOM 261 CA LYS A 18 9.301 16.017 -6.879 1.00 1.72 C ATOM 262 C LYS A 18 10.046 16.265 -8.200 1.00 1.79 C ATOM 263 O LYS A 18 11.255 16.406 -8.211 1.00 1.94 O ATOM 264 CB LYS A 18 9.636 17.116 -5.863 1.00 1.90 C ATOM 265 CG LYS A 18 8.402 17.989 -5.620 1.00 1.93 C ATOM 266 CD LYS A 18 8.049 18.758 -6.900 1.00 2.04 C ATOM 267 CE LYS A 18 9.108 19.832 -7.170 1.00 2.47 C ATOM 268 NZ LYS A 18 8.758 20.391 -8.508 1.00 2.66 N ATOM 0 H LYS A 18 10.235 14.853 -5.349 1.00 1.62 H new ATOM 0 HA LYS A 18 8.237 15.989 -7.115 1.00 1.72 H new ATOM 0 HB2 LYS A 18 9.967 16.669 -4.926 1.00 1.90 H new ATOM 0 HB3 LYS A 18 10.459 17.728 -6.233 1.00 1.90 H new ATOM 0 HG2 LYS A 18 7.560 17.368 -5.314 1.00 1.93 H new ATOM 0 HG3 LYS A 18 8.594 18.688 -4.806 1.00 1.93 H new ATOM 0 HD2 LYS A 18 7.992 18.071 -7.744 1.00 2.04 H new ATOM 0 HD3 LYS A 18 7.067 19.220 -6.798 1.00 2.04 H new ATOM 0 HE2 LYS A 18 9.090 20.605 -6.402 1.00 2.47 H new ATOM 0 HE3 LYS A 18 10.111 19.406 -7.170 1.00 2.47 H new ATOM 0 HZ1 LYS A 18 9.440 21.134 -8.763 1.00 2.66 H new ATOM 0 HZ2 LYS A 18 8.790 19.633 -9.220 1.00 2.66 H new ATOM 0 HZ3 LYS A 18 7.801 20.796 -8.475 1.00 2.66 H new ATOM 282 N PRO A 19 9.292 16.310 -9.275 1.00 1.79 N ATOM 283 CA PRO A 19 9.940 16.548 -10.598 1.00 1.95 C ATOM 284 C PRO A 19 10.268 18.039 -10.778 1.00 2.04 C ATOM 285 O PRO A 19 9.447 18.894 -10.493 1.00 2.30 O ATOM 286 CB PRO A 19 8.891 16.093 -11.610 1.00 2.00 C ATOM 287 CG PRO A 19 7.590 16.224 -10.897 1.00 1.92 C ATOM 288 CD PRO A 19 7.866 15.975 -9.441 1.00 1.77 C ATOM 0 HA PRO A 19 10.884 16.015 -10.709 1.00 1.95 H new ATOM 0 HB2 PRO A 19 8.914 16.711 -12.508 1.00 2.00 H new ATOM 0 HB3 PRO A 19 9.067 15.065 -11.926 1.00 2.00 H new ATOM 0 HG2 PRO A 19 7.166 17.217 -11.046 1.00 1.92 H new ATOM 0 HG3 PRO A 19 6.865 15.507 -11.281 1.00 1.92 H new ATOM 0 HD2 PRO A 19 7.235 16.596 -8.805 1.00 1.77 H new ATOM 0 HD3 PRO A 19 7.667 14.938 -9.171 1.00 1.77 H new ATOM 296 N PRO A 20 11.466 18.302 -11.250 1.00 1.92 N ATOM 297 CA PRO A 20 11.862 19.725 -11.460 1.00 2.06 C ATOM 298 C PRO A 20 11.628 20.137 -12.921 1.00 1.89 C ATOM 299 O PRO A 20 12.140 19.520 -13.839 1.00 1.66 O ATOM 300 CB PRO A 20 13.351 19.750 -11.117 1.00 2.17 C ATOM 301 CG PRO A 20 13.821 18.353 -11.345 1.00 2.01 C ATOM 302 CD PRO A 20 12.652 17.447 -11.064 1.00 1.88 C ATOM 0 HA PRO A 20 11.284 20.420 -10.851 1.00 2.06 H new ATOM 0 HB2 PRO A 20 13.890 20.456 -11.749 1.00 2.17 H new ATOM 0 HB3 PRO A 20 13.513 20.058 -10.084 1.00 2.17 H new ATOM 0 HG2 PRO A 20 14.171 18.226 -12.369 1.00 2.01 H new ATOM 0 HG3 PRO A 20 14.659 18.116 -10.690 1.00 2.01 H new ATOM 0 HD2 PRO A 20 12.638 16.596 -11.745 1.00 1.88 H new ATOM 0 HD3 PRO A 20 12.696 17.045 -10.052 1.00 1.88 H new ATOM 310 N SER A 21 10.861 21.176 -13.141 1.00 2.08 N ATOM 311 CA SER A 21 10.589 21.632 -14.543 1.00 2.04 C ATOM 312 C SER A 21 11.729 22.533 -15.050 1.00 1.98 C ATOM 313 O SER A 21 12.780 22.623 -14.439 1.00 1.89 O ATOM 314 CB SER A 21 9.277 22.415 -14.462 1.00 2.34 C ATOM 315 OG SER A 21 8.801 22.667 -15.780 1.00 2.43 O ATOM 0 H SER A 21 10.411 21.729 -12.412 1.00 2.08 H new ATOM 0 HA SER A 21 10.521 20.795 -15.238 1.00 2.04 H new ATOM 0 HB2 SER A 21 8.536 21.849 -13.897 1.00 2.34 H new ATOM 0 HB3 SER A 21 9.432 23.355 -13.933 1.00 2.34 H new ATOM 0 HG SER A 21 7.959 23.167 -15.734 1.00 2.43 H new ATOM 321 N LYS A 22 11.527 23.194 -16.165 1.00 2.09 N ATOM 322 CA LYS A 22 12.591 24.087 -16.722 1.00 2.08 C ATOM 323 C LYS A 22 11.958 25.288 -17.444 1.00 2.29 C ATOM 324 O LYS A 22 11.880 25.328 -18.658 1.00 2.36 O ATOM 325 CB LYS A 22 13.370 23.206 -17.709 1.00 1.96 C ATOM 326 CG LYS A 22 14.536 22.526 -16.985 1.00 1.80 C ATOM 327 CD LYS A 22 14.252 21.026 -16.855 1.00 1.58 C ATOM 328 CE LYS A 22 15.187 20.411 -15.806 1.00 1.51 C ATOM 329 NZ LYS A 22 14.455 20.533 -14.510 1.00 1.57 N ATOM 0 H LYS A 22 10.669 23.153 -16.714 1.00 2.09 H new ATOM 0 HA LYS A 22 13.237 24.496 -15.945 1.00 2.08 H new ATOM 0 HB2 LYS A 22 12.709 22.454 -18.140 1.00 1.96 H new ATOM 0 HB3 LYS A 22 13.745 23.812 -18.534 1.00 1.96 H new ATOM 0 HG2 LYS A 22 15.463 22.685 -17.536 1.00 1.80 H new ATOM 0 HG3 LYS A 22 14.673 22.968 -15.998 1.00 1.80 H new ATOM 0 HD2 LYS A 22 13.213 20.867 -16.568 1.00 1.58 H new ATOM 0 HD3 LYS A 22 14.396 20.534 -17.817 1.00 1.58 H new ATOM 0 HE2 LYS A 22 15.407 19.369 -16.037 1.00 1.51 H new ATOM 0 HE3 LYS A 22 16.140 20.938 -15.771 1.00 1.51 H new ATOM 0 HZ1 LYS A 22 15.119 20.391 -13.722 1.00 1.57 H new ATOM 0 HZ2 LYS A 22 14.030 21.480 -14.439 1.00 1.57 H new ATOM 0 HZ3 LYS A 22 13.706 19.813 -14.465 1.00 1.57 H new ATOM 343 N THR A 23 11.508 26.268 -16.700 1.00 2.45 N ATOM 344 CA THR A 23 10.880 27.474 -17.334 1.00 2.68 C ATOM 345 C THR A 23 11.523 28.768 -16.805 1.00 2.68 C ATOM 346 O THR A 23 10.908 29.819 -16.800 1.00 2.95 O ATOM 347 CB THR A 23 9.394 27.400 -16.946 1.00 2.94 C ATOM 348 OG1 THR A 23 8.666 28.386 -17.667 1.00 3.19 O ATOM 349 CG2 THR A 23 9.226 27.642 -15.442 1.00 3.00 C ATOM 0 H THR A 23 11.547 26.287 -15.681 1.00 2.45 H new ATOM 0 HA THR A 23 11.018 27.486 -18.415 1.00 2.68 H new ATOM 0 HB THR A 23 9.014 26.408 -17.191 1.00 2.94 H new ATOM 0 HG1 THR A 23 9.202 29.203 -17.736 1.00 3.19 H new ATOM 0 HG21 THR A 23 8.169 27.587 -15.180 1.00 3.00 H new ATOM 0 HG22 THR A 23 9.777 26.883 -14.887 1.00 3.00 H new ATOM 0 HG23 THR A 23 9.612 28.629 -15.187 1.00 3.00 H new ATOM 357 N CYS A 24 12.756 28.703 -16.363 1.00 2.40 N ATOM 358 CA CYS A 24 13.438 29.926 -15.836 1.00 2.41 C ATOM 359 C CYS A 24 14.884 29.998 -16.353 1.00 1.98 C ATOM 360 O CYS A 24 15.822 29.636 -15.667 1.00 1.82 O ATOM 361 CB CYS A 24 13.402 29.782 -14.309 1.00 2.66 C ATOM 362 SG CYS A 24 14.035 28.155 -13.821 1.00 2.55 S ATOM 0 H CYS A 24 13.320 27.853 -16.345 1.00 2.40 H new ATOM 0 HA CYS A 24 12.948 30.844 -16.162 1.00 2.41 H new ATOM 0 HB2 CYS A 24 14.001 30.567 -13.848 1.00 2.66 H new ATOM 0 HB3 CYS A 24 12.381 29.907 -13.948 1.00 2.66 H new ATOM 0 HG CYS A 24 15.245 28.007 -14.272 1.00 2.55 H new ATOM 368 N LEU A 25 15.066 30.466 -17.563 1.00 1.95 N ATOM 369 CA LEU A 25 16.446 30.568 -18.135 1.00 1.65 C ATOM 370 C LEU A 25 17.040 31.952 -17.845 1.00 1.67 C ATOM 371 O LEU A 25 16.381 32.964 -17.996 1.00 2.23 O ATOM 372 CB LEU A 25 16.271 30.357 -19.642 1.00 1.77 C ATOM 373 CG LEU A 25 16.172 28.859 -19.943 1.00 1.79 C ATOM 374 CD1 LEU A 25 15.242 28.635 -21.136 1.00 2.17 C ATOM 375 CD2 LEU A 25 17.563 28.313 -20.276 1.00 1.80 C ATOM 0 H LEU A 25 14.318 30.782 -18.181 1.00 1.95 H new ATOM 0 HA LEU A 25 17.128 29.836 -17.701 1.00 1.65 H new ATOM 0 HB2 LEU A 25 15.373 30.868 -19.989 1.00 1.77 H new ATOM 0 HB3 LEU A 25 17.113 30.791 -20.180 1.00 1.77 H new ATOM 0 HG LEU A 25 15.774 28.341 -19.070 1.00 1.79 H new ATOM 0 HD11 LEU A 25 15.173 27.568 -21.348 1.00 2.17 H new ATOM 0 HD12 LEU A 25 14.251 29.023 -20.902 1.00 2.17 H new ATOM 0 HD13 LEU A 25 15.638 29.154 -22.009 1.00 2.17 H new ATOM 0 HD21 LEU A 25 17.494 27.247 -20.490 1.00 1.80 H new ATOM 0 HD22 LEU A 25 17.959 28.833 -21.148 1.00 1.80 H new ATOM 0 HD23 LEU A 25 18.228 28.470 -19.427 1.00 1.80 H new ATOM 387 N LYS A 26 18.281 32.001 -17.429 1.00 1.26 N ATOM 388 CA LYS A 26 18.928 33.313 -17.123 1.00 1.32 C ATOM 389 C LYS A 26 20.314 33.394 -17.777 1.00 1.20 C ATOM 390 O LYS A 26 20.902 32.392 -18.140 1.00 1.57 O ATOM 391 CB LYS A 26 19.063 33.343 -15.598 1.00 1.87 C ATOM 392 CG LYS A 26 17.695 33.609 -14.961 1.00 2.53 C ATOM 393 CD LYS A 26 17.157 32.321 -14.326 1.00 2.86 C ATOM 394 CE LYS A 26 18.061 31.883 -13.163 1.00 3.23 C ATOM 395 NZ LYS A 26 18.006 32.996 -12.169 1.00 3.76 N ATOM 0 H LYS A 26 18.876 31.185 -17.288 1.00 1.26 H new ATOM 0 HA LYS A 26 18.346 34.152 -17.503 1.00 1.32 H new ATOM 0 HB2 LYS A 26 19.463 32.394 -15.240 1.00 1.87 H new ATOM 0 HB3 LYS A 26 19.769 34.118 -15.301 1.00 1.87 H new ATOM 0 HG2 LYS A 26 17.782 34.389 -14.205 1.00 2.53 H new ATOM 0 HG3 LYS A 26 16.997 33.972 -15.715 1.00 2.53 H new ATOM 0 HD2 LYS A 26 16.141 32.482 -13.965 1.00 2.86 H new ATOM 0 HD3 LYS A 26 17.108 31.531 -15.075 1.00 2.86 H new ATOM 0 HE2 LYS A 26 17.710 30.949 -12.725 1.00 3.23 H new ATOM 0 HE3 LYS A 26 19.082 31.712 -13.504 1.00 3.23 H new ATOM 0 HZ1 LYS A 26 18.303 32.644 -11.237 1.00 3.76 H new ATOM 0 HZ2 LYS A 26 18.643 33.761 -12.469 1.00 3.76 H new ATOM 0 HZ3 LYS A 26 17.033 33.359 -12.108 1.00 3.76 H new ATOM 409 N GLU A 27 20.838 34.583 -17.915 1.00 1.44 N ATOM 410 CA GLU A 27 22.192 34.752 -18.533 1.00 2.02 C ATOM 411 C GLU A 27 23.253 35.005 -17.446 1.00 1.98 C ATOM 412 O GLU A 27 24.252 35.661 -17.680 1.00 2.22 O ATOM 413 CB GLU A 27 22.057 35.967 -19.466 1.00 2.61 C ATOM 414 CG GLU A 27 21.763 37.236 -18.649 1.00 2.46 C ATOM 415 CD GLU A 27 20.272 37.570 -18.730 1.00 2.81 C ATOM 416 OE1 GLU A 27 19.897 38.298 -19.634 1.00 3.57 O ATOM 417 OE2 GLU A 27 19.532 37.093 -17.887 1.00 2.49 O ATOM 0 H GLU A 27 20.386 35.451 -17.626 1.00 1.44 H new ATOM 0 HA GLU A 27 22.512 33.862 -19.074 1.00 2.02 H new ATOM 0 HB2 GLU A 27 22.975 36.099 -20.038 1.00 2.61 H new ATOM 0 HB3 GLU A 27 21.256 35.795 -20.185 1.00 2.61 H new ATOM 0 HG2 GLU A 27 22.056 37.087 -17.610 1.00 2.46 H new ATOM 0 HG3 GLU A 27 22.353 38.070 -19.030 1.00 2.46 H new ATOM 424 N GLU A 28 23.041 34.487 -16.258 1.00 2.02 N ATOM 425 CA GLU A 28 24.027 34.692 -15.151 1.00 2.45 C ATOM 426 C GLU A 28 25.234 33.758 -15.331 1.00 3.29 C ATOM 427 O GLU A 28 25.432 32.824 -14.575 1.00 3.94 O ATOM 428 CB GLU A 28 23.256 34.352 -13.868 1.00 2.77 C ATOM 429 CG GLU A 28 22.063 35.305 -13.715 1.00 2.34 C ATOM 430 CD GLU A 28 21.243 34.917 -12.482 1.00 3.12 C ATOM 431 OE1 GLU A 28 21.730 35.113 -11.381 1.00 3.60 O ATOM 432 OE2 GLU A 28 20.136 34.433 -12.659 1.00 3.33 O ATOM 0 H GLU A 28 22.224 33.929 -16.008 1.00 2.02 H new ATOM 0 HA GLU A 28 24.422 35.708 -15.129 1.00 2.45 H new ATOM 0 HB2 GLU A 28 22.907 33.320 -13.904 1.00 2.77 H new ATOM 0 HB3 GLU A 28 23.914 34.436 -13.003 1.00 2.77 H new ATOM 0 HG2 GLU A 28 22.416 36.332 -13.620 1.00 2.34 H new ATOM 0 HG3 GLU A 28 21.437 35.265 -14.607 1.00 2.34 H new ATOM 439 N MET A 29 26.041 34.004 -16.333 1.00 3.49 N ATOM 440 CA MET A 29 27.237 33.138 -16.575 1.00 4.43 C ATOM 441 C MET A 29 28.414 33.981 -17.086 1.00 4.67 C ATOM 442 O MET A 29 28.239 34.902 -17.862 1.00 4.48 O ATOM 443 CB MET A 29 26.789 32.137 -17.643 1.00 4.77 C ATOM 444 CG MET A 29 27.744 30.940 -17.662 1.00 5.70 C ATOM 445 SD MET A 29 28.204 30.562 -19.371 1.00 6.34 S ATOM 446 CE MET A 29 29.676 31.614 -19.450 1.00 7.21 C ATOM 0 H MET A 29 25.923 34.770 -16.996 1.00 3.49 H new ATOM 0 HA MET A 29 27.577 32.642 -15.666 1.00 4.43 H new ATOM 0 HB2 MET A 29 25.773 31.801 -17.436 1.00 4.77 H new ATOM 0 HB3 MET A 29 26.773 32.617 -18.621 1.00 4.77 H new ATOM 0 HG2 MET A 29 28.635 31.163 -17.075 1.00 5.70 H new ATOM 0 HG3 MET A 29 27.268 30.074 -17.202 1.00 5.70 H new ATOM 0 HE1 MET A 29 30.178 31.466 -20.406 1.00 7.21 H new ATOM 0 HE2 MET A 29 29.382 32.659 -19.353 1.00 7.21 H new ATOM 0 HE3 MET A 29 30.355 31.351 -18.639 1.00 7.21 H new ATOM 456 N ALA A 30 29.610 33.665 -16.657 1.00 5.26 N ATOM 457 CA ALA A 30 30.807 34.437 -17.113 1.00 5.56 C ATOM 458 C ALA A 30 31.848 33.492 -17.731 1.00 6.61 C ATOM 459 O ALA A 30 32.110 32.456 -17.137 1.00 7.05 O ATOM 460 CB ALA A 30 31.359 35.096 -15.846 1.00 5.06 C ATOM 461 OXT ALA A 30 32.361 33.819 -18.787 1.00 7.09 O ATOM 0 H ALA A 30 29.810 32.903 -16.009 1.00 5.26 H new ATOM 0 HA ALA A 30 30.558 35.172 -17.878 1.00 5.56 H new ATOM 0 HB1 ALA A 30 32.242 35.683 -16.097 1.00 5.06 H new ATOM 0 HB2 ALA A 30 30.600 35.749 -15.415 1.00 5.06 H new ATOM 0 HB3 ALA A 30 31.628 34.326 -15.123 1.00 5.06 H new TER 467 ALA A 30