USER MOD reduce.3.24.130724 H: found=0, std=0, add=236, 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 Set 1.1: A 17 ASN : amide:sc= 1.47 K(o=2.6,f=-15!) USER MOD Set 1.2: A 18 LYS NZ :NH3+ 161:sc= 1.15 (180deg=0) USER MOD Set 2.1: A 9 SER OG : rot 84:sc= 0.963 USER MOD Set 2.2: A 10 TYR OH : rot 180:sc= -0.124 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 155:sc= 0.388 (180deg=0.149) USER MOD Single : A 3 SER OG : rot -123:sc= 0.26 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 14 LYS NZ :NH3+ 169:sc= 2.14 (180deg=1.95) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ -164:sc= 2.88 (180deg=2.04) 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+ 170:sc= 2.08 (180deg=1.96) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -10.256 -1.923 11.856 1.00 3.37 N ATOM 2 CA MET A 1 -9.445 -0.887 11.143 1.00 2.29 C ATOM 3 C MET A 1 -8.678 -0.021 12.154 1.00 2.12 C ATOM 4 O MET A 1 -7.465 -0.068 12.211 1.00 2.33 O ATOM 5 CB MET A 1 -10.460 -0.041 10.361 1.00 2.69 C ATOM 6 CG MET A 1 -10.705 -0.669 8.985 1.00 2.53 C ATOM 7 SD MET A 1 -12.135 -1.774 9.071 1.00 2.80 S ATOM 8 CE MET A 1 -12.099 -2.328 7.349 1.00 2.97 C ATOM 0 H1 MET A 1 -11.059 -2.207 11.259 1.00 3.37 H new ATOM 0 H2 MET A 1 -9.662 -2.753 12.055 1.00 3.37 H new ATOM 0 H3 MET A 1 -10.612 -1.530 12.751 1.00 3.37 H new ATOM 0 HA MET A 1 -8.702 -1.333 10.483 1.00 2.29 H new ATOM 0 HB2 MET A 1 -11.397 0.023 10.914 1.00 2.69 H new ATOM 0 HB3 MET A 1 -10.087 0.977 10.246 1.00 2.69 H new ATOM 0 HG2 MET A 1 -10.879 0.111 8.243 1.00 2.53 H new ATOM 0 HG3 MET A 1 -9.823 -1.223 8.664 1.00 2.53 H new ATOM 0 HE1 MET A 1 -12.913 -3.032 7.176 1.00 2.97 H new ATOM 0 HE2 MET A 1 -12.216 -1.469 6.688 1.00 2.97 H new ATOM 0 HE3 MET A 1 -11.147 -2.817 7.144 1.00 2.97 H new ATOM 20 N ILE A 2 -9.384 0.762 12.949 1.00 1.93 N ATOM 21 CA ILE A 2 -8.722 1.647 13.974 1.00 1.93 C ATOM 22 C ILE A 2 -7.863 2.730 13.296 1.00 1.55 C ATOM 23 O ILE A 2 -7.452 2.596 12.159 1.00 1.64 O ATOM 24 CB ILE A 2 -7.852 0.718 14.841 1.00 2.47 C ATOM 25 CG1 ILE A 2 -8.721 -0.394 15.445 1.00 2.91 C ATOM 26 CG2 ILE A 2 -7.211 1.521 15.976 1.00 2.62 C ATOM 27 CD1 ILE A 2 -8.079 -1.754 15.164 1.00 3.44 C ATOM 0 H ILE A 2 -10.402 0.825 12.930 1.00 1.93 H new ATOM 0 HA ILE A 2 -9.462 2.174 14.577 1.00 1.93 H new ATOM 0 HB ILE A 2 -7.074 0.278 14.217 1.00 2.47 H new ATOM 0 HG12 ILE A 2 -8.826 -0.245 16.520 1.00 2.91 H new ATOM 0 HG13 ILE A 2 -9.724 -0.358 15.019 1.00 2.91 H new ATOM 0 HG21 ILE A 2 -6.596 0.860 16.587 1.00 2.62 H new ATOM 0 HG22 ILE A 2 -6.588 2.311 15.556 1.00 2.62 H new ATOM 0 HG23 ILE A 2 -7.992 1.965 16.594 1.00 2.62 H new ATOM 0 HD11 ILE A 2 -8.696 -2.543 15.593 1.00 3.44 H new ATOM 0 HD12 ILE A 2 -7.997 -1.902 14.087 1.00 3.44 H new ATOM 0 HD13 ILE A 2 -7.086 -1.787 15.611 1.00 3.44 H new ATOM 39 N SER A 3 -7.595 3.808 13.992 1.00 1.32 N ATOM 40 CA SER A 3 -6.766 4.906 13.401 1.00 1.08 C ATOM 41 C SER A 3 -6.104 5.738 14.513 1.00 1.03 C ATOM 42 O SER A 3 -5.906 5.260 15.614 1.00 1.18 O ATOM 43 CB SER A 3 -7.750 5.757 12.594 1.00 1.30 C ATOM 44 OG SER A 3 -7.022 6.686 11.797 1.00 1.40 O ATOM 0 H SER A 3 -7.915 3.976 14.946 1.00 1.32 H new ATOM 0 HA SER A 3 -5.958 4.523 12.778 1.00 1.08 H new ATOM 0 HB2 SER A 3 -8.365 5.119 11.959 1.00 1.30 H new ATOM 0 HB3 SER A 3 -8.426 6.287 13.265 1.00 1.30 H new ATOM 0 HG SER A 3 -7.315 7.597 12.007 1.00 1.40 H new ATOM 50 N SER A 4 -5.756 6.977 14.225 1.00 1.01 N ATOM 51 CA SER A 4 -5.098 7.869 15.247 1.00 1.16 C ATOM 52 C SER A 4 -3.668 7.404 15.580 1.00 1.15 C ATOM 53 O SER A 4 -2.992 8.004 16.393 1.00 1.38 O ATOM 54 CB SER A 4 -5.985 7.799 16.491 1.00 1.41 C ATOM 55 OG SER A 4 -6.193 9.113 16.995 1.00 1.69 O ATOM 0 H SER A 4 -5.902 7.413 13.315 1.00 1.01 H new ATOM 0 HA SER A 4 -5.003 8.886 14.866 1.00 1.16 H new ATOM 0 HB2 SER A 4 -6.941 7.336 16.245 1.00 1.41 H new ATOM 0 HB3 SER A 4 -5.516 7.175 17.252 1.00 1.41 H new ATOM 0 HG SER A 4 -6.763 9.072 17.791 1.00 1.69 H new ATOM 61 N VAL A 5 -3.203 6.349 14.959 1.00 1.07 N ATOM 62 CA VAL A 5 -1.818 5.851 15.236 1.00 1.30 C ATOM 63 C VAL A 5 -0.880 6.240 14.087 1.00 1.22 C ATOM 64 O VAL A 5 0.227 6.694 14.303 1.00 1.46 O ATOM 65 CB VAL A 5 -1.955 4.327 15.337 1.00 1.47 C ATOM 66 CG1 VAL A 5 -0.576 3.698 15.547 1.00 1.89 C ATOM 67 CG2 VAL A 5 -2.858 3.971 16.521 1.00 1.66 C ATOM 0 H VAL A 5 -3.724 5.808 14.269 1.00 1.07 H new ATOM 0 HA VAL A 5 -1.396 6.278 16.146 1.00 1.30 H new ATOM 0 HB VAL A 5 -2.393 3.945 14.415 1.00 1.47 H new ATOM 0 HG11 VAL A 5 -0.677 2.615 15.618 1.00 1.89 H new ATOM 0 HG12 VAL A 5 0.070 3.947 14.705 1.00 1.89 H new ATOM 0 HG13 VAL A 5 -0.137 4.083 16.467 1.00 1.89 H new ATOM 0 HG21 VAL A 5 -2.955 2.888 16.592 1.00 1.66 H new ATOM 0 HG22 VAL A 5 -2.420 4.357 17.441 1.00 1.66 H new ATOM 0 HG23 VAL A 5 -3.843 4.414 16.374 1.00 1.66 H new ATOM 77 N CYS A 6 -1.325 6.067 12.871 1.00 0.97 N ATOM 78 CA CYS A 6 -0.483 6.422 11.691 1.00 1.01 C ATOM 79 C CYS A 6 -1.325 7.178 10.654 1.00 0.84 C ATOM 80 O CYS A 6 -2.539 7.226 10.741 1.00 0.82 O ATOM 81 CB CYS A 6 -0.005 5.081 11.127 1.00 1.15 C ATOM 82 SG CYS A 6 1.632 5.288 10.383 1.00 1.58 S ATOM 0 H CYS A 6 -2.245 5.691 12.643 1.00 0.97 H new ATOM 0 HA CYS A 6 0.353 7.070 11.955 1.00 1.01 H new ATOM 0 HB2 CYS A 6 0.036 4.335 11.920 1.00 1.15 H new ATOM 0 HB3 CYS A 6 -0.711 4.715 10.382 1.00 1.15 H new ATOM 0 HG CYS A 6 2.039 4.149 9.906 1.00 1.58 H new ATOM 88 N VAL A 7 -0.688 7.765 9.676 1.00 0.90 N ATOM 89 CA VAL A 7 -1.436 8.521 8.628 1.00 0.94 C ATOM 90 C VAL A 7 -1.249 7.849 7.261 1.00 0.82 C ATOM 91 O VAL A 7 -0.403 6.991 7.085 1.00 0.73 O ATOM 92 CB VAL A 7 -0.823 9.929 8.622 1.00 1.25 C ATOM 93 CG1 VAL A 7 -1.730 10.883 7.842 1.00 1.49 C ATOM 94 CG2 VAL A 7 -0.677 10.444 10.059 1.00 1.48 C ATOM 0 H VAL A 7 0.325 7.753 9.557 1.00 0.90 H new ATOM 0 HA VAL A 7 -2.507 8.550 8.830 1.00 0.94 H new ATOM 0 HB VAL A 7 0.158 9.883 8.150 1.00 1.25 H new ATOM 0 HG11 VAL A 7 -1.292 11.881 7.840 1.00 1.49 H new ATOM 0 HG12 VAL A 7 -1.833 10.530 6.816 1.00 1.49 H new ATOM 0 HG13 VAL A 7 -2.712 10.919 8.314 1.00 1.49 H new ATOM 0 HG21 VAL A 7 -0.241 11.443 10.045 1.00 1.48 H new ATOM 0 HG22 VAL A 7 -1.658 10.482 10.533 1.00 1.48 H new ATOM 0 HG23 VAL A 7 -0.028 9.773 10.622 1.00 1.48 H new HETATM 104 N SEP A 8 -2.035 8.242 6.295 1.00 0.94 N HETATM 105 CA SEP A 8 -1.922 7.643 4.924 1.00 0.95 C HETATM 106 CB SEP A 8 -3.019 8.315 4.098 1.00 1.10 C HETATM 107 OG SEP A 8 -4.192 7.493 4.112 1.00 1.21 O HETATM 108 C SEP A 8 -0.546 7.928 4.307 1.00 0.91 C HETATM 109 O SEP A 8 -0.038 7.139 3.536 1.00 0.94 O HETATM 110 P SEP A 8 -5.611 8.101 4.566 1.00 1.47 P HETATM 111 O1P SEP A 8 -5.519 8.471 5.997 1.00 2.03 O HETATM 112 O2P SEP A 8 -6.023 9.111 3.568 1.00 2.28 O HETATM 113 O3P SEP A 8 -6.594 6.833 4.435 1.00 2.29 O HETATM 0 HB3 SEP A 8 -3.246 9.300 4.506 1.00 1.10 H new HETATM 0 HB2 SEP A 8 -2.678 8.465 3.074 1.00 1.10 H new HETATM 0 HA SEP A 8 -2.032 6.559 4.954 1.00 0.95 H new HETATM 0 H SEP A 8 -2.749 8.945 6.487 1.00 0.94 H new ATOM 119 N SER A 9 0.044 9.054 4.643 1.00 0.91 N ATOM 120 CA SER A 9 1.390 9.443 4.097 1.00 0.90 C ATOM 121 C SER A 9 1.316 9.709 2.584 1.00 0.89 C ATOM 122 O SER A 9 1.031 8.825 1.797 1.00 0.91 O ATOM 123 CB SER A 9 2.345 8.284 4.432 1.00 0.90 C ATOM 124 OG SER A 9 2.434 7.370 3.342 1.00 0.90 O ATOM 0 H SER A 9 -0.359 9.735 5.287 1.00 0.91 H new ATOM 0 HA SER A 9 1.747 10.371 4.543 1.00 0.90 H new ATOM 0 HB2 SER A 9 3.335 8.678 4.664 1.00 0.90 H new ATOM 0 HB3 SER A 9 1.993 7.762 5.322 1.00 0.90 H new ATOM 0 HG SER A 9 3.093 7.697 2.694 1.00 0.90 H new ATOM 130 N TYR A 10 1.577 10.941 2.196 1.00 0.94 N ATOM 131 CA TYR A 10 1.543 11.352 0.747 1.00 1.00 C ATOM 132 C TYR A 10 0.514 10.522 -0.063 1.00 1.00 C ATOM 133 O TYR A 10 -0.598 10.315 0.387 1.00 1.01 O ATOM 134 CB TYR A 10 2.994 11.190 0.243 1.00 1.06 C ATOM 135 CG TYR A 10 3.580 9.871 0.682 1.00 1.03 C ATOM 136 CD1 TYR A 10 3.261 8.712 -0.014 1.00 1.01 C ATOM 137 CD2 TYR A 10 4.440 9.813 1.783 1.00 1.06 C ATOM 138 CE1 TYR A 10 3.790 7.485 0.382 1.00 1.03 C ATOM 139 CE2 TYR A 10 4.976 8.584 2.181 1.00 1.09 C ATOM 140 CZ TYR A 10 4.650 7.419 1.480 1.00 1.07 C ATOM 141 OH TYR A 10 5.173 6.206 1.873 1.00 1.13 O ATOM 0 H TYR A 10 1.818 11.696 2.838 1.00 0.94 H new ATOM 0 HA TYR A 10 1.207 12.381 0.620 1.00 1.00 H new ATOM 0 HB2 TYR A 10 3.013 11.255 -0.845 1.00 1.06 H new ATOM 0 HB3 TYR A 10 3.607 12.008 0.622 1.00 1.06 H new ATOM 0 HD1 TYR A 10 2.600 8.762 -0.866 1.00 1.01 H new ATOM 0 HD2 TYR A 10 4.689 10.714 2.324 1.00 1.06 H new ATOM 0 HE1 TYR A 10 3.535 6.586 -0.160 1.00 1.03 H new ATOM 0 HE2 TYR A 10 5.642 8.535 3.030 1.00 1.09 H new ATOM 0 HH TYR A 10 5.752 6.337 2.652 1.00 1.13 H new ATOM 151 N ARG A 11 0.846 10.074 -1.255 1.00 1.04 N ATOM 152 CA ARG A 11 -0.146 9.293 -2.063 1.00 1.09 C ATOM 153 C ARG A 11 0.330 7.853 -2.329 1.00 1.04 C ATOM 154 O ARG A 11 0.097 7.306 -3.392 1.00 1.06 O ATOM 155 CB ARG A 11 -0.261 10.067 -3.378 1.00 1.19 C ATOM 156 CG ARG A 11 -1.068 11.349 -3.154 1.00 1.20 C ATOM 157 CD ARG A 11 -1.466 11.948 -4.507 1.00 1.04 C ATOM 158 NE ARG A 11 -0.177 12.341 -5.151 1.00 0.85 N ATOM 159 CZ ARG A 11 0.030 12.083 -6.411 1.00 0.75 C ATOM 160 NH1 ARG A 11 0.085 10.850 -6.824 1.00 0.86 N ATOM 161 NH2 ARG A 11 0.183 13.059 -7.257 1.00 0.92 N ATOM 0 H ARG A 11 1.754 10.215 -1.699 1.00 1.04 H new ATOM 0 HA ARG A 11 -1.097 9.196 -1.539 1.00 1.09 H new ATOM 0 HB2 ARG A 11 0.732 10.312 -3.755 1.00 1.19 H new ATOM 0 HB3 ARG A 11 -0.745 9.449 -4.134 1.00 1.19 H new ATOM 0 HG2 ARG A 11 -1.959 11.132 -2.565 1.00 1.20 H new ATOM 0 HG3 ARG A 11 -0.478 12.068 -2.586 1.00 1.20 H new ATOM 0 HD2 ARG A 11 -2.006 11.223 -5.116 1.00 1.04 H new ATOM 0 HD3 ARG A 11 -2.122 12.809 -4.380 1.00 1.04 H new ATOM 0 HE ARG A 11 0.543 12.812 -4.603 1.00 0.85 H new ATOM 0 HH11 ARG A 11 -0.034 10.084 -6.161 1.00 0.86 H new ATOM 0 HH12 ARG A 11 0.247 10.649 -7.811 1.00 0.86 H new ATOM 0 HH21 ARG A 11 0.141 14.025 -6.934 1.00 0.92 H new ATOM 0 HH22 ARG A 11 0.345 12.858 -8.244 1.00 0.92 H new ATOM 175 N GLY A 12 0.995 7.231 -1.388 1.00 1.02 N ATOM 176 CA GLY A 12 1.479 5.834 -1.608 1.00 1.01 C ATOM 177 C GLY A 12 2.830 5.856 -2.331 1.00 0.93 C ATOM 178 O GLY A 12 3.412 4.821 -2.581 1.00 0.91 O ATOM 0 H GLY A 12 1.224 7.630 -0.478 1.00 1.02 H new ATOM 0 HA2 GLY A 12 1.577 5.319 -0.652 1.00 1.01 H new ATOM 0 HA3 GLY A 12 0.751 5.276 -2.197 1.00 1.01 H new ATOM 182 N ARG A 13 3.326 7.038 -2.644 1.00 0.92 N ATOM 183 CA ARG A 13 4.645 7.201 -3.326 1.00 0.89 C ATOM 184 C ARG A 13 4.940 6.056 -4.319 1.00 0.84 C ATOM 185 O ARG A 13 5.859 5.275 -4.145 1.00 0.90 O ATOM 186 CB ARG A 13 5.652 7.267 -2.170 1.00 0.96 C ATOM 187 CG ARG A 13 5.759 5.918 -1.447 1.00 1.01 C ATOM 188 CD ARG A 13 7.228 5.605 -1.158 1.00 1.12 C ATOM 189 NE ARG A 13 7.729 4.966 -2.408 1.00 1.03 N ATOM 190 CZ ARG A 13 8.672 4.073 -2.354 1.00 1.29 C ATOM 191 NH1 ARG A 13 9.919 4.439 -2.431 1.00 1.72 N ATOM 192 NH2 ARG A 13 8.363 2.816 -2.226 1.00 1.52 N ATOM 0 H ARG A 13 2.850 7.918 -2.445 1.00 0.92 H new ATOM 0 HA ARG A 13 4.684 8.093 -3.952 1.00 0.89 H new ATOM 0 HB2 ARG A 13 6.631 7.555 -2.553 1.00 0.96 H new ATOM 0 HB3 ARG A 13 5.347 8.038 -1.463 1.00 0.96 H new ATOM 0 HG2 ARG A 13 5.193 5.947 -0.516 1.00 1.01 H new ATOM 0 HG3 ARG A 13 5.323 5.130 -2.060 1.00 1.01 H new ATOM 0 HD2 ARG A 13 7.788 6.511 -0.924 1.00 1.12 H new ATOM 0 HD3 ARG A 13 7.330 4.937 -0.303 1.00 1.12 H new ATOM 0 HE ARG A 13 7.330 5.230 -3.309 1.00 1.03 H new ATOM 0 HH11 ARG A 13 10.155 5.426 -2.534 1.00 1.72 H new ATOM 0 HH12 ARG A 13 10.660 3.739 -2.389 1.00 1.72 H new ATOM 0 HH21 ARG A 13 7.384 2.535 -2.168 1.00 1.52 H new ATOM 0 HH22 ARG A 13 9.099 2.112 -2.183 1.00 1.52 H new ATOM 206 N LYS A 14 4.163 5.968 -5.370 1.00 0.78 N ATOM 207 CA LYS A 14 4.372 4.896 -6.390 1.00 0.78 C ATOM 208 C LYS A 14 5.625 5.186 -7.228 1.00 0.77 C ATOM 209 O LYS A 14 5.542 5.556 -8.384 1.00 0.80 O ATOM 210 CB LYS A 14 3.116 4.941 -7.266 1.00 0.79 C ATOM 211 CG LYS A 14 1.918 4.397 -6.483 1.00 0.90 C ATOM 212 CD LYS A 14 0.871 5.501 -6.327 1.00 0.92 C ATOM 213 CE LYS A 14 -0.444 4.897 -5.830 1.00 1.17 C ATOM 214 NZ LYS A 14 -1.155 6.023 -5.161 1.00 1.10 N ATOM 0 H LYS A 14 3.386 6.599 -5.566 1.00 0.78 H new ATOM 0 HA LYS A 14 4.522 3.917 -5.935 1.00 0.78 H new ATOM 0 HB2 LYS A 14 2.920 5.965 -7.584 1.00 0.79 H new ATOM 0 HB3 LYS A 14 3.270 4.351 -8.169 1.00 0.79 H new ATOM 0 HG2 LYS A 14 1.487 3.542 -7.004 1.00 0.90 H new ATOM 0 HG3 LYS A 14 2.240 4.044 -5.503 1.00 0.90 H new ATOM 0 HD2 LYS A 14 1.225 6.255 -5.624 1.00 0.92 H new ATOM 0 HD3 LYS A 14 0.714 6.004 -7.281 1.00 0.92 H new ATOM 0 HE2 LYS A 14 -1.031 4.494 -6.656 1.00 1.17 H new ATOM 0 HE3 LYS A 14 -0.264 4.076 -5.136 1.00 1.17 H new ATOM 0 HZ1 LYS A 14 -2.136 5.743 -4.959 1.00 1.10 H new ATOM 0 HZ2 LYS A 14 -0.672 6.259 -4.271 1.00 1.10 H new ATOM 0 HZ3 LYS A 14 -1.154 6.854 -5.786 1.00 1.10 H new ATOM 228 N SER A 15 6.786 5.013 -6.652 1.00 0.81 N ATOM 229 CA SER A 15 8.050 5.271 -7.411 1.00 0.89 C ATOM 230 C SER A 15 8.357 4.085 -8.335 1.00 0.85 C ATOM 231 O SER A 15 9.043 3.153 -7.957 1.00 1.03 O ATOM 232 CB SER A 15 9.139 5.425 -6.345 1.00 1.09 C ATOM 233 OG SER A 15 10.265 6.082 -6.915 1.00 1.33 O ATOM 0 H SER A 15 6.916 4.704 -5.689 1.00 0.81 H new ATOM 0 HA SER A 15 7.980 6.157 -8.042 1.00 0.89 H new ATOM 0 HB2 SER A 15 8.758 5.998 -5.500 1.00 1.09 H new ATOM 0 HB3 SER A 15 9.430 4.447 -5.962 1.00 1.09 H new ATOM 0 HG SER A 15 10.963 6.184 -6.235 1.00 1.33 H new ATOM 239 N GLY A 16 7.846 4.114 -9.543 1.00 0.80 N ATOM 240 CA GLY A 16 8.097 2.990 -10.501 1.00 0.84 C ATOM 241 C GLY A 16 9.585 2.933 -10.861 1.00 0.89 C ATOM 242 O GLY A 16 10.231 1.915 -10.698 1.00 1.03 O ATOM 0 H GLY A 16 7.265 4.869 -9.907 1.00 0.80 H new ATOM 0 HA2 GLY A 16 7.785 2.045 -10.056 1.00 0.84 H new ATOM 0 HA3 GLY A 16 7.501 3.130 -11.403 1.00 0.84 H new ATOM 246 N ASN A 17 10.132 4.018 -11.348 1.00 0.89 N ATOM 247 CA ASN A 17 11.581 4.035 -11.719 1.00 1.00 C ATOM 248 C ASN A 17 12.285 5.229 -11.053 1.00 1.11 C ATOM 249 O ASN A 17 11.773 5.818 -10.119 1.00 1.17 O ATOM 250 CB ASN A 17 11.591 4.173 -13.247 1.00 0.94 C ATOM 251 CG ASN A 17 12.741 3.347 -13.835 1.00 1.08 C ATOM 252 OD1 ASN A 17 13.872 3.460 -13.401 1.00 1.23 O ATOM 253 ND2 ASN A 17 12.502 2.518 -14.811 1.00 1.16 N ATOM 0 H ASN A 17 9.637 4.896 -11.505 1.00 0.89 H new ATOM 0 HA ASN A 17 12.109 3.140 -11.389 1.00 1.00 H new ATOM 0 HB2 ASN A 17 10.640 3.834 -13.658 1.00 0.94 H new ATOM 0 HB3 ASN A 17 11.704 5.221 -13.526 1.00 0.94 H new ATOM 0 HD21 ASN A 17 13.262 1.966 -15.209 1.00 1.16 H new ATOM 0 HD22 ASN A 17 11.555 2.421 -15.177 1.00 1.16 H new ATOM 260 N LYS A 18 13.456 5.589 -11.526 1.00 1.20 N ATOM 261 CA LYS A 18 14.197 6.743 -10.924 1.00 1.36 C ATOM 262 C LYS A 18 13.413 8.056 -11.116 1.00 1.34 C ATOM 263 O LYS A 18 13.213 8.790 -10.167 1.00 1.46 O ATOM 264 CB LYS A 18 15.535 6.791 -11.668 1.00 1.45 C ATOM 265 CG LYS A 18 16.524 5.824 -11.011 1.00 1.61 C ATOM 266 CD LYS A 18 16.734 4.605 -11.917 1.00 1.65 C ATOM 267 CE LYS A 18 16.308 3.333 -11.178 1.00 1.75 C ATOM 268 NZ LYS A 18 15.917 2.374 -12.253 1.00 1.72 N ATOM 0 H LYS A 18 13.931 5.132 -12.305 1.00 1.20 H new ATOM 0 HA LYS A 18 14.335 6.623 -9.849 1.00 1.36 H new ATOM 0 HB2 LYS A 18 15.390 6.523 -12.715 1.00 1.45 H new ATOM 0 HB3 LYS A 18 15.936 7.804 -11.651 1.00 1.45 H new ATOM 0 HG2 LYS A 18 17.475 6.326 -10.834 1.00 1.61 H new ATOM 0 HG3 LYS A 18 16.146 5.506 -10.039 1.00 1.61 H new ATOM 0 HD2 LYS A 18 16.154 4.716 -12.833 1.00 1.65 H new ATOM 0 HD3 LYS A 18 17.782 4.534 -12.210 1.00 1.65 H new ATOM 0 HE2 LYS A 18 17.123 2.936 -10.573 1.00 1.75 H new ATOM 0 HE3 LYS A 18 15.476 3.529 -10.502 1.00 1.75 H new ATOM 0 HZ1 LYS A 18 15.924 1.406 -11.874 1.00 1.72 H new ATOM 0 HZ2 LYS A 18 14.962 2.605 -12.594 1.00 1.72 H new ATOM 0 HZ3 LYS A 18 16.592 2.442 -13.041 1.00 1.72 H new ATOM 282 N PRO A 19 12.987 8.308 -12.338 1.00 1.26 N ATOM 283 CA PRO A 19 12.214 9.566 -12.574 1.00 1.33 C ATOM 284 C PRO A 19 10.771 9.419 -12.063 1.00 1.21 C ATOM 285 O PRO A 19 10.272 8.315 -11.923 1.00 1.09 O ATOM 286 CB PRO A 19 12.239 9.742 -14.091 1.00 1.36 C ATOM 287 CG PRO A 19 12.444 8.368 -14.627 1.00 1.22 C ATOM 288 CD PRO A 19 13.282 7.635 -13.617 1.00 1.20 C ATOM 0 HA PRO A 19 12.636 10.423 -12.049 1.00 1.33 H new ATOM 0 HB2 PRO A 19 11.307 10.174 -14.455 1.00 1.36 H new ATOM 0 HB3 PRO A 19 13.042 10.411 -14.399 1.00 1.36 H new ATOM 0 HG2 PRO A 19 11.489 7.864 -14.777 1.00 1.22 H new ATOM 0 HG3 PRO A 19 12.944 8.400 -15.595 1.00 1.22 H new ATOM 0 HD2 PRO A 19 13.023 6.577 -13.578 1.00 1.20 H new ATOM 0 HD3 PRO A 19 14.342 7.695 -13.862 1.00 1.20 H new ATOM 296 N PRO A 20 10.147 10.545 -11.799 1.00 1.31 N ATOM 297 CA PRO A 20 8.742 10.498 -11.294 1.00 1.25 C ATOM 298 C PRO A 20 7.764 10.149 -12.432 1.00 1.10 C ATOM 299 O PRO A 20 6.954 10.960 -12.844 1.00 1.32 O ATOM 300 CB PRO A 20 8.494 11.910 -10.763 1.00 1.52 C ATOM 301 CG PRO A 20 9.446 12.774 -11.518 1.00 1.68 C ATOM 302 CD PRO A 20 10.652 11.929 -11.827 1.00 1.54 C ATOM 0 HA PRO A 20 8.592 9.735 -10.530 1.00 1.25 H new ATOM 0 HB2 PRO A 20 7.462 12.219 -10.929 1.00 1.52 H new ATOM 0 HB3 PRO A 20 8.675 11.966 -9.690 1.00 1.52 H new ATOM 0 HG2 PRO A 20 8.988 13.143 -12.436 1.00 1.68 H new ATOM 0 HG3 PRO A 20 9.727 13.647 -10.928 1.00 1.68 H new ATOM 0 HD2 PRO A 20 11.073 12.179 -12.801 1.00 1.54 H new ATOM 0 HD3 PRO A 20 11.441 12.079 -11.090 1.00 1.54 H new ATOM 310 N SER A 21 7.834 8.941 -12.934 1.00 0.86 N ATOM 311 CA SER A 21 6.915 8.523 -14.037 1.00 0.82 C ATOM 312 C SER A 21 5.922 7.472 -13.526 1.00 0.64 C ATOM 313 O SER A 21 6.258 6.634 -12.707 1.00 0.68 O ATOM 314 CB SER A 21 7.826 7.927 -15.110 1.00 0.94 C ATOM 315 OG SER A 21 7.103 7.817 -16.332 1.00 1.18 O ATOM 0 H SER A 21 8.491 8.224 -12.626 1.00 0.86 H new ATOM 0 HA SER A 21 6.326 9.355 -14.423 1.00 0.82 H new ATOM 0 HB2 SER A 21 8.704 8.557 -15.249 1.00 0.94 H new ATOM 0 HB3 SER A 21 8.184 6.946 -14.796 1.00 0.94 H new ATOM 0 HG SER A 21 7.685 7.437 -17.023 1.00 1.18 H new ATOM 321 N LYS A 22 4.705 7.508 -14.006 1.00 0.59 N ATOM 322 CA LYS A 22 3.685 6.513 -13.556 1.00 0.53 C ATOM 323 C LYS A 22 2.827 6.054 -14.743 1.00 0.60 C ATOM 324 O LYS A 22 1.863 6.695 -15.120 1.00 0.66 O ATOM 325 CB LYS A 22 2.830 7.240 -12.502 1.00 0.58 C ATOM 326 CG LYS A 22 2.396 8.622 -13.015 1.00 0.66 C ATOM 327 CD LYS A 22 1.088 9.035 -12.332 1.00 0.76 C ATOM 328 CE LYS A 22 -0.105 8.581 -13.180 1.00 0.73 C ATOM 329 NZ LYS A 22 -0.910 9.814 -13.408 1.00 0.78 N ATOM 0 H LYS A 22 4.373 8.186 -14.692 1.00 0.59 H new ATOM 0 HA LYS A 22 4.146 5.617 -13.140 1.00 0.53 H new ATOM 0 HB2 LYS A 22 1.950 6.642 -12.264 1.00 0.58 H new ATOM 0 HB3 LYS A 22 3.399 7.351 -11.579 1.00 0.58 H new ATOM 0 HG2 LYS A 22 3.173 9.358 -12.810 1.00 0.66 H new ATOM 0 HG3 LYS A 22 2.261 8.594 -14.096 1.00 0.66 H new ATOM 0 HD2 LYS A 22 1.030 8.591 -11.338 1.00 0.76 H new ATOM 0 HD3 LYS A 22 1.062 10.117 -12.200 1.00 0.76 H new ATOM 0 HE2 LYS A 22 0.225 8.145 -14.123 1.00 0.73 H new ATOM 0 HE3 LYS A 22 -0.689 7.819 -12.664 1.00 0.73 H new ATOM 0 HZ1 LYS A 22 -1.861 9.552 -13.737 1.00 0.78 H new ATOM 0 HZ2 LYS A 22 -0.986 10.348 -12.519 1.00 0.78 H new ATOM 0 HZ3 LYS A 22 -0.445 10.404 -14.127 1.00 0.78 H new ATOM 343 N THR A 23 3.172 4.940 -15.335 1.00 0.68 N ATOM 344 CA THR A 23 2.379 4.430 -16.502 1.00 0.85 C ATOM 345 C THR A 23 1.130 3.673 -16.021 1.00 0.91 C ATOM 346 O THR A 23 0.176 3.513 -16.759 1.00 1.15 O ATOM 347 CB THR A 23 3.330 3.494 -17.264 1.00 0.98 C ATOM 348 OG1 THR A 23 2.764 3.177 -18.528 1.00 1.13 O ATOM 349 CG2 THR A 23 3.558 2.202 -16.470 1.00 1.05 C ATOM 0 H THR A 23 3.966 4.360 -15.064 1.00 0.68 H new ATOM 0 HA THR A 23 2.022 5.242 -17.136 1.00 0.85 H new ATOM 0 HB THR A 23 4.287 3.997 -17.401 1.00 0.98 H new ATOM 0 HG1 THR A 23 3.369 2.581 -19.017 1.00 1.13 H new ATOM 0 HG21 THR A 23 4.234 1.550 -17.023 1.00 1.05 H new ATOM 0 HG22 THR A 23 3.997 2.443 -15.502 1.00 1.05 H new ATOM 0 HG23 THR A 23 2.605 1.694 -16.320 1.00 1.05 H new ATOM 357 N CYS A 24 1.121 3.221 -14.790 1.00 0.85 N ATOM 358 CA CYS A 24 -0.068 2.488 -14.259 1.00 0.98 C ATOM 359 C CYS A 24 -0.689 3.266 -13.089 1.00 0.88 C ATOM 360 O CYS A 24 -0.060 4.128 -12.504 1.00 0.75 O ATOM 361 CB CYS A 24 0.480 1.140 -13.783 1.00 1.10 C ATOM 362 SG CYS A 24 -0.864 -0.070 -13.715 1.00 2.04 S ATOM 0 H CYS A 24 1.890 3.329 -14.129 1.00 0.85 H new ATOM 0 HA CYS A 24 -0.851 2.366 -15.008 1.00 0.98 H new ATOM 0 HB2 CYS A 24 1.261 0.794 -14.460 1.00 1.10 H new ATOM 0 HB3 CYS A 24 0.936 1.248 -12.799 1.00 1.10 H new ATOM 0 HG CYS A 24 -0.397 -1.215 -13.313 1.00 2.04 H new ATOM 368 N LEU A 25 -1.922 2.961 -12.750 1.00 1.01 N ATOM 369 CA LEU A 25 -2.615 3.659 -11.615 1.00 0.99 C ATOM 370 C LEU A 25 -2.652 5.184 -11.833 1.00 0.83 C ATOM 371 O LEU A 25 -1.843 5.922 -11.301 1.00 0.70 O ATOM 372 CB LEU A 25 -1.803 3.301 -10.364 1.00 1.03 C ATOM 373 CG LEU A 25 -2.593 2.306 -9.509 1.00 1.31 C ATOM 374 CD1 LEU A 25 -1.712 1.099 -9.184 1.00 1.50 C ATOM 375 CD2 LEU A 25 -3.026 2.984 -8.207 1.00 1.56 C ATOM 0 H LEU A 25 -2.484 2.250 -13.217 1.00 1.01 H new ATOM 0 HA LEU A 25 -3.655 3.345 -11.527 1.00 0.99 H new ATOM 0 HB2 LEU A 25 -0.844 2.869 -10.651 1.00 1.03 H new ATOM 0 HB3 LEU A 25 -1.587 4.201 -9.788 1.00 1.03 H new ATOM 0 HG LEU A 25 -3.474 1.975 -10.059 1.00 1.31 H new ATOM 0 HD11 LEU A 25 -2.275 0.391 -8.575 1.00 1.50 H new ATOM 0 HD12 LEU A 25 -1.402 0.615 -10.110 1.00 1.50 H new ATOM 0 HD13 LEU A 25 -0.831 1.429 -8.634 1.00 1.50 H new ATOM 0 HD21 LEU A 25 -3.588 2.276 -7.598 1.00 1.56 H new ATOM 0 HD22 LEU A 25 -2.144 3.315 -7.658 1.00 1.56 H new ATOM 0 HD23 LEU A 25 -3.654 3.845 -8.436 1.00 1.56 H new ATOM 387 N LYS A 26 -3.601 5.658 -12.601 1.00 0.92 N ATOM 388 CA LYS A 26 -3.709 7.132 -12.843 1.00 0.84 C ATOM 389 C LYS A 26 -4.563 7.773 -11.737 1.00 0.88 C ATOM 390 O LYS A 26 -5.731 8.058 -11.925 1.00 0.99 O ATOM 391 CB LYS A 26 -4.388 7.263 -14.212 1.00 1.00 C ATOM 392 CG LYS A 26 -3.325 7.387 -15.310 1.00 0.99 C ATOM 393 CD LYS A 26 -2.821 5.996 -15.708 1.00 1.03 C ATOM 394 CE LYS A 26 -1.418 5.772 -15.134 1.00 0.90 C ATOM 395 NZ LYS A 26 -0.484 6.341 -16.148 1.00 0.90 N ATOM 0 H LYS A 26 -4.306 5.090 -13.071 1.00 0.92 H new ATOM 0 HA LYS A 26 -2.742 7.635 -12.831 1.00 0.84 H new ATOM 0 HB2 LYS A 26 -5.018 6.394 -14.400 1.00 1.00 H new ATOM 0 HB3 LYS A 26 -5.039 8.137 -14.223 1.00 1.00 H new ATOM 0 HG2 LYS A 26 -3.745 7.894 -16.179 1.00 0.99 H new ATOM 0 HG3 LYS A 26 -2.494 7.997 -14.956 1.00 0.99 H new ATOM 0 HD2 LYS A 26 -3.503 5.231 -15.336 1.00 1.03 H new ATOM 0 HD3 LYS A 26 -2.799 5.903 -16.794 1.00 1.03 H new ATOM 0 HE2 LYS A 26 -1.303 6.269 -14.171 1.00 0.90 H new ATOM 0 HE3 LYS A 26 -1.224 4.712 -14.971 1.00 0.90 H new ATOM 0 HZ1 LYS A 26 0.477 6.378 -15.753 1.00 0.90 H new ATOM 0 HZ2 LYS A 26 -0.486 5.741 -16.997 1.00 0.90 H new ATOM 0 HZ3 LYS A 26 -0.791 7.302 -16.402 1.00 0.90 H new ATOM 409 N GLU A 27 -3.989 7.978 -10.575 1.00 0.83 N ATOM 410 CA GLU A 27 -4.765 8.580 -9.440 1.00 0.93 C ATOM 411 C GLU A 27 -5.052 10.077 -9.674 1.00 0.91 C ATOM 412 O GLU A 27 -6.078 10.579 -9.258 1.00 1.04 O ATOM 413 CB GLU A 27 -3.898 8.362 -8.188 1.00 0.97 C ATOM 414 CG GLU A 27 -2.581 9.144 -8.297 1.00 0.83 C ATOM 415 CD GLU A 27 -1.429 8.300 -7.749 1.00 0.82 C ATOM 416 OE1 GLU A 27 -1.244 8.294 -6.541 1.00 1.08 O ATOM 417 OE2 GLU A 27 -0.750 7.673 -8.544 1.00 0.95 O ATOM 0 H GLU A 27 -3.017 7.755 -10.362 1.00 0.83 H new ATOM 0 HA GLU A 27 -5.744 8.112 -9.337 1.00 0.93 H new ATOM 0 HB2 GLU A 27 -4.444 8.682 -7.301 1.00 0.97 H new ATOM 0 HB3 GLU A 27 -3.687 7.300 -8.066 1.00 0.97 H new ATOM 0 HG2 GLU A 27 -2.389 9.406 -9.337 1.00 0.83 H new ATOM 0 HG3 GLU A 27 -2.655 10.079 -7.741 1.00 0.83 H new ATOM 424 N GLU A 28 -4.168 10.792 -10.332 1.00 0.82 N ATOM 425 CA GLU A 28 -4.416 12.251 -10.582 1.00 0.89 C ATOM 426 C GLU A 28 -4.761 12.471 -12.059 1.00 0.90 C ATOM 427 O GLU A 28 -5.851 12.892 -12.394 1.00 1.02 O ATOM 428 CB GLU A 28 -3.110 12.996 -10.231 1.00 0.89 C ATOM 429 CG GLU A 28 -2.238 12.174 -9.271 1.00 0.79 C ATOM 430 CD GLU A 28 -1.119 11.472 -10.050 1.00 0.67 C ATOM 431 OE1 GLU A 28 -1.421 10.832 -11.047 1.00 0.73 O ATOM 432 OE2 GLU A 28 0.021 11.581 -9.633 1.00 0.70 O ATOM 0 H GLU A 28 -3.290 10.431 -10.705 1.00 0.82 H new ATOM 0 HA GLU A 28 -5.247 12.617 -9.979 1.00 0.89 H new ATOM 0 HB2 GLU A 28 -2.552 13.205 -11.144 1.00 0.89 H new ATOM 0 HB3 GLU A 28 -3.349 13.957 -9.776 1.00 0.89 H new ATOM 0 HG2 GLU A 28 -1.809 12.825 -8.509 1.00 0.79 H new ATOM 0 HG3 GLU A 28 -2.850 11.436 -8.752 1.00 0.79 H new ATOM 439 N MET A 29 -3.833 12.189 -12.940 1.00 0.86 N ATOM 440 CA MET A 29 -4.086 12.378 -14.401 1.00 0.96 C ATOM 441 C MET A 29 -3.362 11.282 -15.201 1.00 0.92 C ATOM 442 O MET A 29 -3.181 10.179 -14.721 1.00 0.89 O ATOM 443 CB MET A 29 -3.516 13.767 -14.714 1.00 1.11 C ATOM 444 CG MET A 29 -4.425 14.482 -15.718 1.00 1.32 C ATOM 445 SD MET A 29 -3.409 15.291 -16.979 1.00 2.02 S ATOM 446 CE MET A 29 -4.746 15.682 -18.132 1.00 2.53 C ATOM 0 H MET A 29 -2.906 11.834 -12.708 1.00 0.86 H new ATOM 0 HA MET A 29 -5.141 12.309 -14.665 1.00 0.96 H new ATOM 0 HB2 MET A 29 -3.437 14.353 -13.798 1.00 1.11 H new ATOM 0 HB3 MET A 29 -2.509 13.675 -15.121 1.00 1.11 H new ATOM 0 HG2 MET A 29 -5.103 13.767 -16.185 1.00 1.32 H new ATOM 0 HG3 MET A 29 -5.043 15.219 -15.205 1.00 1.32 H new ATOM 0 HE1 MET A 29 -4.337 16.195 -19.002 1.00 2.53 H new ATOM 0 HE2 MET A 29 -5.233 14.760 -18.450 1.00 2.53 H new ATOM 0 HE3 MET A 29 -5.474 16.326 -17.640 1.00 2.53 H new ATOM 456 N ALA A 30 -2.944 11.576 -16.412 1.00 1.05 N ATOM 457 CA ALA A 30 -2.228 10.549 -17.239 1.00 1.11 C ATOM 458 C ALA A 30 -0.960 10.057 -16.520 1.00 1.00 C ATOM 459 O ALA A 30 -0.686 8.874 -16.602 1.00 0.98 O ATOM 460 CB ALA A 30 -1.861 11.264 -18.542 1.00 1.34 C ATOM 461 OXT ALA A 30 -0.291 10.870 -15.899 1.00 1.06 O ATOM 0 H ALA A 30 -3.068 12.482 -16.863 1.00 1.05 H new ATOM 0 HA ALA A 30 -2.848 9.670 -17.416 1.00 1.11 H new ATOM 0 HB1 ALA A 30 -1.333 10.574 -19.200 1.00 1.34 H new ATOM 0 HB2 ALA A 30 -2.769 11.611 -19.035 1.00 1.34 H new ATOM 0 HB3 ALA A 30 -1.219 12.117 -18.321 1.00 1.34 H new TER 467 ALA A 30