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 14 LYS NZ :NH3+ 158:sc= 1.07 (180deg=0) USER MOD Set 1.2: A 17 ASN : amide:sc= 0.989 K(o=2.1,f=-8.6!) USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 133:sc= 0.0299 (180deg=0) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 4 SER OG : rot 84:sc= 0.17 USER MOD Single : A 6 CYS SG : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 75:sc= 0.504 USER MOD Single : A 10 TYR OH : rot -130:sc= -1.62 USER MOD Single : A 15 SER OG : rot 179:sc= 0.682 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 1.04 (180deg=1.04) USER MOD Single : A 21 SER OG : rot 180:sc= 0.374 USER MOD Single : A 22 LYS NZ :NH3+ 137:sc= 2.1 (180deg=-1.71!) USER MOD Single : A 23 THR OG1 : rot -40:sc= 0.499 USER MOD Single : A 24 CYS SG : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ -179:sc= 2.26 (180deg=2.26) USER MOD Single : A 29 MET CE :methyl -156:sc= -0.576 (180deg=-1.43!) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -3.457 -6.777 14.722 1.00 3.88 N ATOM 2 CA MET A 1 -3.983 -5.405 14.445 1.00 3.17 C ATOM 3 C MET A 1 -2.837 -4.470 14.030 1.00 2.71 C ATOM 4 O MET A 1 -1.722 -4.601 14.497 1.00 3.17 O ATOM 5 CB MET A 1 -4.610 -4.943 15.767 1.00 3.59 C ATOM 6 CG MET A 1 -5.230 -3.552 15.593 1.00 3.43 C ATOM 7 SD MET A 1 -6.478 -3.603 14.282 1.00 3.77 S ATOM 8 CE MET A 1 -6.304 -1.886 13.735 1.00 4.44 C ATOM 0 H1 MET A 1 -3.850 -7.125 15.620 1.00 3.88 H new ATOM 0 H2 MET A 1 -3.735 -7.418 13.951 1.00 3.88 H new ATOM 0 H3 MET A 1 -2.420 -6.744 14.788 1.00 3.88 H new ATOM 0 HA MET A 1 -4.706 -5.397 13.630 1.00 3.17 H new ATOM 0 HB2 MET A 1 -5.373 -5.653 16.085 1.00 3.59 H new ATOM 0 HB3 MET A 1 -3.852 -4.917 16.550 1.00 3.59 H new ATOM 0 HG2 MET A 1 -5.684 -3.225 16.529 1.00 3.43 H new ATOM 0 HG3 MET A 1 -4.456 -2.826 15.344 1.00 3.43 H new ATOM 0 HE1 MET A 1 -6.995 -1.694 12.915 1.00 4.44 H new ATOM 0 HE2 MET A 1 -6.529 -1.215 14.564 1.00 4.44 H new ATOM 0 HE3 MET A 1 -5.282 -1.714 13.396 1.00 4.44 H new ATOM 20 N ILE A 2 -3.109 -3.529 13.161 1.00 2.12 N ATOM 21 CA ILE A 2 -2.040 -2.581 12.716 1.00 2.00 C ATOM 22 C ILE A 2 -1.965 -1.387 13.679 1.00 1.65 C ATOM 23 O ILE A 2 -2.961 -0.748 13.965 1.00 1.56 O ATOM 24 CB ILE A 2 -2.463 -2.125 11.312 1.00 2.21 C ATOM 25 CG1 ILE A 2 -2.449 -3.321 10.355 1.00 2.79 C ATOM 26 CG2 ILE A 2 -1.489 -1.061 10.800 1.00 2.60 C ATOM 27 CD1 ILE A 2 -3.849 -3.529 9.772 1.00 3.18 C ATOM 0 H ILE A 2 -4.025 -3.376 12.740 1.00 2.12 H new ATOM 0 HA ILE A 2 -1.053 -3.043 12.705 1.00 2.00 H new ATOM 0 HB ILE A 2 -3.469 -1.707 11.361 1.00 2.21 H new ATOM 0 HG12 ILE A 2 -1.732 -3.149 9.552 1.00 2.79 H new ATOM 0 HG13 ILE A 2 -2.127 -4.218 10.883 1.00 2.79 H new ATOM 0 HG21 ILE A 2 -1.792 -0.740 9.804 1.00 2.60 H new ATOM 0 HG22 ILE A 2 -1.497 -0.205 11.475 1.00 2.60 H new ATOM 0 HG23 ILE A 2 -0.483 -1.479 10.756 1.00 2.60 H new ATOM 0 HD11 ILE A 2 -3.837 -4.380 9.091 1.00 3.18 H new ATOM 0 HD12 ILE A 2 -4.555 -3.720 10.580 1.00 3.18 H new ATOM 0 HD13 ILE A 2 -4.153 -2.634 9.229 1.00 3.18 H new ATOM 39 N SER A 3 -0.790 -1.088 14.179 1.00 1.90 N ATOM 40 CA SER A 3 -0.641 0.064 15.129 1.00 1.82 C ATOM 41 C SER A 3 -1.091 1.372 14.466 1.00 1.44 C ATOM 42 O SER A 3 -1.816 2.148 15.057 1.00 1.35 O ATOM 43 CB SER A 3 0.851 0.119 15.465 1.00 2.31 C ATOM 44 OG SER A 3 1.045 0.953 16.600 1.00 2.62 O ATOM 0 H SER A 3 0.073 -1.591 13.971 1.00 1.90 H new ATOM 0 HA SER A 3 -1.255 -0.064 16.021 1.00 1.82 H new ATOM 0 HB2 SER A 3 1.227 -0.884 15.667 1.00 2.31 H new ATOM 0 HB3 SER A 3 1.413 0.505 14.615 1.00 2.31 H new ATOM 0 HG SER A 3 1.999 0.990 16.820 1.00 2.62 H new ATOM 50 N SER A 4 -0.665 1.614 13.244 1.00 1.40 N ATOM 51 CA SER A 4 -1.052 2.866 12.512 1.00 1.17 C ATOM 52 C SER A 4 -0.501 4.105 13.227 1.00 1.22 C ATOM 53 O SER A 4 -1.056 4.583 14.198 1.00 1.27 O ATOM 54 CB SER A 4 -2.582 2.897 12.488 1.00 1.09 C ATOM 55 OG SER A 4 -3.083 1.624 12.094 1.00 1.24 O ATOM 0 H SER A 4 -0.057 0.987 12.717 1.00 1.40 H new ATOM 0 HA SER A 4 -0.641 2.872 11.503 1.00 1.17 H new ATOM 0 HB2 SER A 4 -2.965 3.160 13.474 1.00 1.09 H new ATOM 0 HB3 SER A 4 -2.929 3.665 11.796 1.00 1.09 H new ATOM 0 HG SER A 4 -3.126 1.033 12.875 1.00 1.24 H new ATOM 61 N VAL A 5 0.589 4.625 12.741 1.00 1.43 N ATOM 62 CA VAL A 5 1.202 5.838 13.372 1.00 1.68 C ATOM 63 C VAL A 5 0.532 7.124 12.857 1.00 1.64 C ATOM 64 O VAL A 5 0.573 8.153 13.502 1.00 1.88 O ATOM 65 CB VAL A 5 2.685 5.786 12.979 1.00 2.05 C ATOM 66 CG1 VAL A 5 2.870 6.254 11.530 1.00 2.08 C ATOM 67 CG2 VAL A 5 3.492 6.694 13.910 1.00 2.43 C ATOM 0 H VAL A 5 1.089 4.264 11.929 1.00 1.43 H new ATOM 0 HA VAL A 5 1.072 5.846 14.454 1.00 1.68 H new ATOM 0 HB VAL A 5 3.036 4.758 13.068 1.00 2.05 H new ATOM 0 HG11 VAL A 5 3.927 6.212 11.266 1.00 2.08 H new ATOM 0 HG12 VAL A 5 2.303 5.605 10.863 1.00 2.08 H new ATOM 0 HG13 VAL A 5 2.512 7.279 11.430 1.00 2.08 H new ATOM 0 HG21 VAL A 5 4.545 6.657 13.631 1.00 2.43 H new ATOM 0 HG22 VAL A 5 3.129 7.718 13.824 1.00 2.43 H new ATOM 0 HG23 VAL A 5 3.377 6.354 14.939 1.00 2.43 H new ATOM 77 N CYS A 6 -0.082 7.066 11.704 1.00 1.46 N ATOM 78 CA CYS A 6 -0.757 8.272 11.140 1.00 1.58 C ATOM 79 C CYS A 6 -1.922 7.851 10.231 1.00 1.49 C ATOM 80 O CYS A 6 -2.370 6.720 10.265 1.00 1.37 O ATOM 81 CB CYS A 6 0.331 8.991 10.333 1.00 1.75 C ATOM 82 SG CYS A 6 0.257 10.768 10.667 1.00 2.25 S ATOM 0 H CYS A 6 -0.145 6.229 11.125 1.00 1.46 H new ATOM 0 HA CYS A 6 -1.179 8.913 11.914 1.00 1.58 H new ATOM 0 HB2 CYS A 6 1.313 8.601 10.599 1.00 1.75 H new ATOM 0 HB3 CYS A 6 0.192 8.804 9.268 1.00 1.75 H new ATOM 0 HG CYS A 6 1.181 11.377 9.984 1.00 2.25 H new ATOM 88 N VAL A 7 -2.408 8.753 9.418 1.00 1.66 N ATOM 89 CA VAL A 7 -3.535 8.422 8.498 1.00 1.75 C ATOM 90 C VAL A 7 -2.976 7.832 7.191 1.00 1.69 C ATOM 91 O VAL A 7 -2.067 7.024 7.213 1.00 1.56 O ATOM 92 CB VAL A 7 -4.263 9.761 8.264 1.00 2.05 C ATOM 93 CG1 VAL A 7 -4.763 10.317 9.600 1.00 2.18 C ATOM 94 CG2 VAL A 7 -3.312 10.779 7.618 1.00 2.14 C ATOM 0 H VAL A 7 -2.069 9.713 9.352 1.00 1.66 H new ATOM 0 HA VAL A 7 -4.218 7.675 8.904 1.00 1.75 H new ATOM 0 HB VAL A 7 -5.108 9.587 7.597 1.00 2.05 H new ATOM 0 HG11 VAL A 7 -5.277 11.263 9.431 1.00 2.18 H new ATOM 0 HG12 VAL A 7 -5.453 9.606 10.055 1.00 2.18 H new ATOM 0 HG13 VAL A 7 -3.916 10.478 10.267 1.00 2.18 H new ATOM 0 HG21 VAL A 7 -3.839 11.719 7.459 1.00 2.14 H new ATOM 0 HG22 VAL A 7 -2.459 10.948 8.275 1.00 2.14 H new ATOM 0 HG23 VAL A 7 -2.961 10.393 6.661 1.00 2.14 H new HETATM 104 N SEP A 8 -3.504 8.231 6.059 1.00 1.86 N HETATM 105 CA SEP A 8 -2.998 7.698 4.751 1.00 1.88 C HETATM 106 CB SEP A 8 -3.653 8.571 3.678 1.00 2.08 C HETATM 107 OG SEP A 8 -4.898 7.982 3.286 1.00 2.37 O HETATM 108 C SEP A 8 -1.470 7.812 4.678 1.00 1.59 C HETATM 109 O SEP A 8 -0.802 6.915 4.202 1.00 1.58 O HETATM 110 P SEP A 8 -4.954 6.908 2.088 1.00 2.58 P HETATM 111 O1P SEP A 8 -4.610 7.602 0.827 1.00 2.71 O HETATM 112 O2P SEP A 8 -4.188 5.711 2.505 1.00 2.82 O HETATM 113 O3P SEP A 8 -6.513 6.514 2.038 1.00 2.84 O HETATM 0 HB3 SEP A 8 -3.818 9.577 4.062 1.00 2.08 H new HETATM 0 HB2 SEP A 8 -2.993 8.664 2.815 1.00 2.08 H new HETATM 0 HA SEP A 8 -3.241 6.644 4.621 1.00 1.88 H new HETATM 0 H SEP A 8 -4.150 9.021 6.072 1.00 1.86 H new ATOM 119 N SER A 9 -0.927 8.907 5.167 1.00 1.40 N ATOM 120 CA SER A 9 0.559 9.125 5.169 1.00 1.15 C ATOM 121 C SER A 9 1.120 9.193 3.747 1.00 1.03 C ATOM 122 O SER A 9 1.005 8.261 2.983 1.00 1.11 O ATOM 123 CB SER A 9 1.159 7.933 5.914 1.00 1.19 C ATOM 124 OG SER A 9 0.588 7.846 7.217 1.00 1.38 O ATOM 0 H SER A 9 -1.464 9.674 5.573 1.00 1.40 H new ATOM 0 HA SER A 9 0.807 10.073 5.646 1.00 1.15 H new ATOM 0 HB2 SER A 9 0.970 7.013 5.361 1.00 1.19 H new ATOM 0 HB3 SER A 9 2.241 8.044 5.987 1.00 1.19 H new ATOM 0 HG SER A 9 -0.324 7.493 7.152 1.00 1.38 H new ATOM 130 N TYR A 10 1.750 10.293 3.411 1.00 0.93 N ATOM 131 CA TYR A 10 2.368 10.468 2.054 1.00 0.88 C ATOM 132 C TYR A 10 1.359 10.174 0.918 1.00 0.99 C ATOM 133 O TYR A 10 0.227 9.791 1.148 1.00 1.19 O ATOM 134 CB TYR A 10 3.584 9.507 2.068 1.00 0.78 C ATOM 135 CG TYR A 10 3.456 8.402 1.043 1.00 0.71 C ATOM 136 CD1 TYR A 10 3.928 8.604 -0.255 1.00 0.66 C ATOM 137 CD2 TYR A 10 2.875 7.180 1.397 1.00 0.86 C ATOM 138 CE1 TYR A 10 3.814 7.586 -1.207 1.00 0.71 C ATOM 139 CE2 TYR A 10 2.761 6.161 0.447 1.00 0.97 C ATOM 140 CZ TYR A 10 3.228 6.365 -0.856 1.00 0.89 C ATOM 141 OH TYR A 10 3.107 5.365 -1.793 1.00 1.07 O ATOM 0 H TYR A 10 1.865 11.094 4.032 1.00 0.93 H new ATOM 0 HA TYR A 10 2.677 11.494 1.856 1.00 0.88 H new ATOM 0 HB2 TYR A 10 4.495 10.074 1.875 1.00 0.78 H new ATOM 0 HB3 TYR A 10 3.686 9.068 3.061 1.00 0.78 H new ATOM 0 HD1 TYR A 10 4.381 9.547 -0.524 1.00 0.66 H new ATOM 0 HD2 TYR A 10 2.515 7.024 2.403 1.00 0.86 H new ATOM 0 HE1 TYR A 10 4.178 7.742 -2.212 1.00 0.71 H new ATOM 0 HE2 TYR A 10 2.313 5.217 0.719 1.00 0.97 H new ATOM 0 HH TYR A 10 2.187 5.029 -1.795 1.00 1.07 H new ATOM 151 N ARG A 11 1.767 10.379 -0.310 1.00 0.96 N ATOM 152 CA ARG A 11 0.861 10.130 -1.477 1.00 1.16 C ATOM 153 C ARG A 11 0.579 8.625 -1.637 1.00 1.18 C ATOM 154 O ARG A 11 0.726 7.854 -0.711 1.00 1.12 O ATOM 155 CB ARG A 11 1.642 10.667 -2.684 1.00 1.17 C ATOM 156 CG ARG A 11 0.900 11.857 -3.290 1.00 1.39 C ATOM 157 CD ARG A 11 0.234 11.433 -4.602 1.00 1.78 C ATOM 158 NE ARG A 11 0.012 12.704 -5.346 1.00 2.33 N ATOM 159 CZ ARG A 11 -1.077 13.392 -5.155 1.00 3.05 C ATOM 160 NH1 ARG A 11 -2.161 13.088 -5.809 1.00 3.44 N ATOM 161 NH2 ARG A 11 -1.077 14.382 -4.311 1.00 3.78 N ATOM 0 H ARG A 11 2.699 10.712 -0.557 1.00 0.96 H new ATOM 0 HA ARG A 11 -0.110 10.612 -1.361 1.00 1.16 H new ATOM 0 HB2 ARG A 11 2.643 10.969 -2.376 1.00 1.17 H new ATOM 0 HB3 ARG A 11 1.761 9.882 -3.431 1.00 1.17 H new ATOM 0 HG2 ARG A 11 0.149 12.224 -2.591 1.00 1.39 H new ATOM 0 HG3 ARG A 11 1.594 12.677 -3.471 1.00 1.39 H new ATOM 0 HD2 ARG A 11 0.870 10.751 -5.166 1.00 1.78 H new ATOM 0 HD3 ARG A 11 -0.706 10.913 -4.418 1.00 1.78 H new ATOM 0 HE ARG A 11 0.715 13.036 -6.007 1.00 2.33 H new ATOM 0 HH11 ARG A 11 -2.157 12.311 -6.470 1.00 3.44 H new ATOM 0 HH12 ARG A 11 -3.014 13.626 -5.660 1.00 3.44 H new ATOM 0 HH21 ARG A 11 -0.226 14.617 -3.801 1.00 3.78 H new ATOM 0 HH22 ARG A 11 -1.928 14.923 -4.159 1.00 3.78 H new ATOM 175 N GLY A 12 0.196 8.200 -2.815 1.00 1.35 N ATOM 176 CA GLY A 12 -0.068 6.747 -3.043 1.00 1.46 C ATOM 177 C GLY A 12 0.933 6.237 -4.076 1.00 1.36 C ATOM 178 O GLY A 12 0.662 5.320 -4.825 1.00 1.53 O ATOM 0 H GLY A 12 0.055 8.798 -3.629 1.00 1.35 H new ATOM 0 HA2 GLY A 12 0.032 6.192 -2.110 1.00 1.46 H new ATOM 0 HA3 GLY A 12 -1.088 6.597 -3.396 1.00 1.46 H new ATOM 182 N ARG A 13 2.086 6.851 -4.121 1.00 1.13 N ATOM 183 CA ARG A 13 3.129 6.453 -5.103 1.00 1.08 C ATOM 184 C ARG A 13 4.398 5.964 -4.385 1.00 0.89 C ATOM 185 O ARG A 13 5.262 6.741 -4.020 1.00 0.86 O ATOM 186 CB ARG A 13 3.391 7.727 -5.923 1.00 1.17 C ATOM 187 CG ARG A 13 3.639 8.933 -5.004 1.00 1.11 C ATOM 188 CD ARG A 13 4.862 9.712 -5.495 1.00 1.20 C ATOM 189 NE ARG A 13 6.008 9.124 -4.745 1.00 1.08 N ATOM 190 CZ ARG A 13 7.127 9.781 -4.632 1.00 1.23 C ATOM 191 NH1 ARG A 13 7.168 10.886 -3.943 1.00 1.42 N ATOM 192 NH2 ARG A 13 8.203 9.326 -5.205 1.00 1.30 N ATOM 0 H ARG A 13 2.350 7.623 -3.508 1.00 1.13 H new ATOM 0 HA ARG A 13 2.815 5.623 -5.736 1.00 1.08 H new ATOM 0 HB2 ARG A 13 4.254 7.575 -6.571 1.00 1.17 H new ATOM 0 HB3 ARG A 13 2.538 7.928 -6.571 1.00 1.17 H new ATOM 0 HG2 ARG A 13 2.763 9.581 -4.994 1.00 1.11 H new ATOM 0 HG3 ARG A 13 3.798 8.596 -3.980 1.00 1.11 H new ATOM 0 HD2 ARG A 13 4.995 9.604 -6.571 1.00 1.20 H new ATOM 0 HD3 ARG A 13 4.761 10.778 -5.292 1.00 1.20 H new ATOM 0 HE ARG A 13 5.915 8.202 -4.318 1.00 1.08 H new ATOM 0 HH11 ARG A 13 6.323 11.237 -3.492 1.00 1.42 H new ATOM 0 HH12 ARG A 13 8.045 11.400 -3.855 1.00 1.42 H new ATOM 0 HH21 ARG A 13 8.168 8.458 -5.740 1.00 1.30 H new ATOM 0 HH22 ARG A 13 9.082 9.837 -5.119 1.00 1.30 H new ATOM 206 N LYS A 14 4.512 4.676 -4.180 1.00 0.94 N ATOM 207 CA LYS A 14 5.715 4.117 -3.486 1.00 0.96 C ATOM 208 C LYS A 14 6.915 4.030 -4.446 1.00 1.06 C ATOM 209 O LYS A 14 7.526 2.986 -4.596 1.00 1.22 O ATOM 210 CB LYS A 14 5.286 2.716 -3.027 1.00 1.14 C ATOM 211 CG LYS A 14 4.614 2.786 -1.650 1.00 1.13 C ATOM 212 CD LYS A 14 5.477 3.608 -0.688 1.00 1.00 C ATOM 213 CE LYS A 14 5.154 3.221 0.758 1.00 1.15 C ATOM 214 NZ LYS A 14 6.017 4.104 1.597 1.00 1.24 N ATOM 0 H LYS A 14 3.820 3.983 -4.465 1.00 0.94 H new ATOM 0 HA LYS A 14 6.035 4.745 -2.655 1.00 0.96 H new ATOM 0 HB2 LYS A 14 4.597 2.284 -3.753 1.00 1.14 H new ATOM 0 HB3 LYS A 14 6.155 2.059 -2.982 1.00 1.14 H new ATOM 0 HG2 LYS A 14 3.626 3.237 -1.741 1.00 1.13 H new ATOM 0 HG3 LYS A 14 4.471 1.780 -1.254 1.00 1.13 H new ATOM 0 HD2 LYS A 14 6.533 3.434 -0.893 1.00 1.00 H new ATOM 0 HD3 LYS A 14 5.294 4.672 -0.839 1.00 1.00 H new ATOM 0 HE2 LYS A 14 4.098 3.374 0.981 1.00 1.15 H new ATOM 0 HE3 LYS A 14 5.369 2.168 0.942 1.00 1.15 H new ATOM 0 HZ1 LYS A 14 5.612 4.180 2.552 1.00 1.24 H new ATOM 0 HZ2 LYS A 14 6.973 3.699 1.658 1.00 1.24 H new ATOM 0 HZ3 LYS A 14 6.068 5.049 1.167 1.00 1.24 H new ATOM 228 N SER A 15 7.269 5.119 -5.080 1.00 1.03 N ATOM 229 CA SER A 15 8.437 5.100 -6.013 1.00 1.18 C ATOM 230 C SER A 15 9.717 5.448 -5.244 1.00 1.26 C ATOM 231 O SER A 15 10.024 6.603 -5.013 1.00 1.37 O ATOM 232 CB SER A 15 8.135 6.158 -7.082 1.00 1.22 C ATOM 233 OG SER A 15 7.440 7.256 -6.497 1.00 1.10 O ATOM 0 H SER A 15 6.800 6.021 -4.992 1.00 1.03 H new ATOM 0 HA SER A 15 8.588 4.120 -6.465 1.00 1.18 H new ATOM 0 HB2 SER A 15 9.064 6.505 -7.535 1.00 1.22 H new ATOM 0 HB3 SER A 15 7.535 5.720 -7.880 1.00 1.22 H new ATOM 0 HG SER A 15 7.266 7.935 -7.182 1.00 1.10 H new ATOM 239 N GLY A 16 10.455 4.447 -4.832 1.00 1.37 N ATOM 240 CA GLY A 16 11.710 4.695 -4.060 1.00 1.48 C ATOM 241 C GLY A 16 11.491 4.286 -2.600 1.00 1.42 C ATOM 242 O GLY A 16 11.689 5.067 -1.691 1.00 1.52 O ATOM 0 H GLY A 16 10.240 3.464 -4.999 1.00 1.37 H new ATOM 0 HA2 GLY A 16 12.534 4.126 -4.490 1.00 1.48 H new ATOM 0 HA3 GLY A 16 11.985 5.748 -4.118 1.00 1.48 H new ATOM 246 N ASN A 17 11.076 3.063 -2.376 1.00 1.31 N ATOM 247 CA ASN A 17 10.830 2.585 -0.980 1.00 1.28 C ATOM 248 C ASN A 17 11.560 1.259 -0.734 1.00 1.22 C ATOM 249 O ASN A 17 11.820 0.505 -1.652 1.00 1.18 O ATOM 250 CB ASN A 17 9.312 2.384 -0.903 1.00 1.22 C ATOM 251 CG ASN A 17 8.870 2.292 0.560 1.00 1.28 C ATOM 252 OD1 ASN A 17 8.431 3.267 1.137 1.00 1.35 O ATOM 253 ND2 ASN A 17 8.956 1.151 1.189 1.00 1.35 N ATOM 0 H ASN A 17 10.896 2.372 -3.104 1.00 1.31 H new ATOM 0 HA ASN A 17 11.193 3.287 -0.230 1.00 1.28 H new ATOM 0 HB2 ASN A 17 8.802 3.212 -1.394 1.00 1.22 H new ATOM 0 HB3 ASN A 17 9.030 1.475 -1.435 1.00 1.22 H new ATOM 0 HD21 ASN A 17 8.655 1.081 2.161 1.00 1.35 H new ATOM 0 HD22 ASN A 17 9.324 0.330 0.708 1.00 1.35 H new ATOM 260 N LYS A 18 11.877 0.967 0.503 1.00 1.25 N ATOM 261 CA LYS A 18 12.579 -0.315 0.824 1.00 1.22 C ATOM 262 C LYS A 18 11.618 -1.501 0.624 1.00 1.07 C ATOM 263 O LYS A 18 10.543 -1.525 1.194 1.00 1.13 O ATOM 264 CB LYS A 18 12.988 -0.190 2.297 1.00 1.40 C ATOM 265 CG LYS A 18 14.515 -0.191 2.409 1.00 1.59 C ATOM 266 CD LYS A 18 14.983 -1.489 3.077 1.00 1.60 C ATOM 267 CE LYS A 18 14.946 -2.637 2.060 1.00 1.41 C ATOM 268 NZ LYS A 18 13.871 -3.552 2.544 1.00 1.33 N ATOM 0 H LYS A 18 11.679 1.563 1.307 1.00 1.25 H new ATOM 0 HA LYS A 18 13.442 -0.490 0.181 1.00 1.22 H new ATOM 0 HB2 LYS A 18 12.583 0.729 2.720 1.00 1.40 H new ATOM 0 HB3 LYS A 18 12.571 -1.017 2.872 1.00 1.40 H new ATOM 0 HG2 LYS A 18 14.962 -0.098 1.419 1.00 1.59 H new ATOM 0 HG3 LYS A 18 14.847 0.669 2.991 1.00 1.59 H new ATOM 0 HD2 LYS A 18 15.994 -1.366 3.464 1.00 1.60 H new ATOM 0 HD3 LYS A 18 14.343 -1.723 3.927 1.00 1.60 H new ATOM 0 HE2 LYS A 18 14.728 -2.269 1.058 1.00 1.41 H new ATOM 0 HE3 LYS A 18 15.907 -3.150 2.009 1.00 1.41 H new ATOM 0 HZ1 LYS A 18 13.788 -4.362 1.897 1.00 1.33 H new ATOM 0 HZ2 LYS A 18 14.109 -3.893 3.497 1.00 1.33 H new ATOM 0 HZ3 LYS A 18 12.967 -3.039 2.575 1.00 1.33 H new ATOM 282 N PRO A 19 12.036 -2.444 -0.191 1.00 1.02 N ATOM 283 CA PRO A 19 11.152 -3.611 -0.435 1.00 1.04 C ATOM 284 C PRO A 19 11.729 -4.891 0.192 1.00 1.03 C ATOM 285 O PRO A 19 12.880 -4.923 0.597 1.00 1.05 O ATOM 286 CB PRO A 19 11.130 -3.725 -1.956 1.00 1.13 C ATOM 287 CG PRO A 19 12.403 -3.095 -2.433 1.00 1.19 C ATOM 288 CD PRO A 19 12.999 -2.303 -1.292 1.00 1.12 C ATOM 0 HA PRO A 19 10.162 -3.486 0.005 1.00 1.04 H new ATOM 0 HB2 PRO A 19 11.069 -4.767 -2.269 1.00 1.13 H new ATOM 0 HB3 PRO A 19 10.262 -3.215 -2.373 1.00 1.13 H new ATOM 0 HG2 PRO A 19 13.102 -3.860 -2.770 1.00 1.19 H new ATOM 0 HG3 PRO A 19 12.208 -2.444 -3.285 1.00 1.19 H new ATOM 0 HD2 PRO A 19 13.979 -2.690 -1.012 1.00 1.12 H new ATOM 0 HD3 PRO A 19 13.136 -1.257 -1.566 1.00 1.12 H new ATOM 296 N PRO A 20 10.905 -5.913 0.238 1.00 1.14 N ATOM 297 CA PRO A 20 11.376 -7.204 0.813 1.00 1.24 C ATOM 298 C PRO A 20 11.782 -8.160 -0.321 1.00 1.19 C ATOM 299 O PRO A 20 11.109 -9.138 -0.593 1.00 1.27 O ATOM 300 CB PRO A 20 10.167 -7.735 1.579 1.00 1.41 C ATOM 301 CG PRO A 20 8.986 -7.109 0.917 1.00 1.39 C ATOM 302 CD PRO A 20 9.440 -5.787 0.358 1.00 1.25 C ATOM 0 HA PRO A 20 12.249 -7.098 1.456 1.00 1.24 H new ATOM 0 HB2 PRO A 20 10.116 -8.823 1.531 1.00 1.41 H new ATOM 0 HB3 PRO A 20 10.218 -7.464 2.634 1.00 1.41 H new ATOM 0 HG2 PRO A 20 8.604 -7.752 0.124 1.00 1.39 H new ATOM 0 HG3 PRO A 20 8.175 -6.967 1.631 1.00 1.39 H new ATOM 0 HD2 PRO A 20 8.979 -5.587 -0.609 1.00 1.25 H new ATOM 0 HD3 PRO A 20 9.166 -4.963 1.017 1.00 1.25 H new ATOM 310 N SER A 21 12.877 -7.871 -0.988 1.00 1.23 N ATOM 311 CA SER A 21 13.347 -8.740 -2.118 1.00 1.28 C ATOM 312 C SER A 21 12.257 -8.853 -3.201 1.00 1.00 C ATOM 313 O SER A 21 11.482 -7.937 -3.409 1.00 0.95 O ATOM 314 CB SER A 21 13.641 -10.104 -1.481 1.00 1.62 C ATOM 315 OG SER A 21 14.283 -10.938 -2.439 1.00 1.78 O ATOM 0 H SER A 21 13.470 -7.064 -0.796 1.00 1.23 H new ATOM 0 HA SER A 21 14.228 -8.332 -2.613 1.00 1.28 H new ATOM 0 HB2 SER A 21 14.277 -9.980 -0.604 1.00 1.62 H new ATOM 0 HB3 SER A 21 12.715 -10.567 -1.140 1.00 1.62 H new ATOM 0 HG SER A 21 14.475 -11.811 -2.037 1.00 1.78 H new ATOM 321 N LYS A 22 12.195 -9.966 -3.890 1.00 1.06 N ATOM 322 CA LYS A 22 11.159 -10.139 -4.957 1.00 0.99 C ATOM 323 C LYS A 22 10.218 -11.300 -4.599 1.00 1.20 C ATOM 324 O LYS A 22 10.156 -12.303 -5.284 1.00 1.37 O ATOM 325 CB LYS A 22 11.947 -10.435 -6.244 1.00 1.02 C ATOM 326 CG LYS A 22 12.868 -11.648 -6.037 1.00 1.19 C ATOM 327 CD LYS A 22 12.889 -12.502 -7.309 1.00 1.34 C ATOM 328 CE LYS A 22 11.797 -13.577 -7.232 1.00 1.42 C ATOM 329 NZ LYS A 22 10.570 -12.946 -7.808 1.00 1.67 N ATOM 0 H LYS A 22 12.818 -10.763 -3.760 1.00 1.06 H new ATOM 0 HA LYS A 22 10.531 -9.256 -5.072 1.00 0.99 H new ATOM 0 HB2 LYS A 22 11.257 -10.630 -7.065 1.00 1.02 H new ATOM 0 HB3 LYS A 22 12.539 -9.564 -6.525 1.00 1.02 H new ATOM 0 HG2 LYS A 22 13.877 -11.314 -5.795 1.00 1.19 H new ATOM 0 HG3 LYS A 22 12.518 -12.243 -5.193 1.00 1.19 H new ATOM 0 HD2 LYS A 22 12.730 -11.871 -8.184 1.00 1.34 H new ATOM 0 HD3 LYS A 22 13.866 -12.971 -7.427 1.00 1.34 H new ATOM 0 HE2 LYS A 22 12.082 -14.466 -7.795 1.00 1.42 H new ATOM 0 HE3 LYS A 22 11.629 -13.892 -6.202 1.00 1.42 H new ATOM 0 HZ1 LYS A 22 10.092 -13.625 -8.435 1.00 1.67 H new ATOM 0 HZ2 LYS A 22 9.926 -12.673 -7.038 1.00 1.67 H new ATOM 0 HZ3 LYS A 22 10.837 -12.101 -8.352 1.00 1.67 H new ATOM 343 N THR A 23 9.483 -11.170 -3.523 1.00 1.33 N ATOM 344 CA THR A 23 8.544 -12.267 -3.118 1.00 1.73 C ATOM 345 C THR A 23 7.351 -11.706 -2.324 1.00 1.98 C ATOM 346 O THR A 23 6.813 -12.364 -1.451 1.00 2.36 O ATOM 347 CB THR A 23 9.389 -13.208 -2.248 1.00 1.73 C ATOM 348 OG1 THR A 23 8.641 -14.378 -1.950 1.00 2.25 O ATOM 349 CG2 THR A 23 9.782 -12.507 -0.943 1.00 1.51 C ATOM 0 H THR A 23 9.490 -10.356 -2.908 1.00 1.33 H new ATOM 0 HA THR A 23 8.118 -12.780 -3.980 1.00 1.73 H new ATOM 0 HB THR A 23 10.293 -13.480 -2.793 1.00 1.73 H new ATOM 0 HG1 THR A 23 7.712 -14.132 -1.760 1.00 2.25 H new ATOM 0 HG21 THR A 23 10.381 -13.183 -0.333 1.00 1.51 H new ATOM 0 HG22 THR A 23 10.362 -11.613 -1.171 1.00 1.51 H new ATOM 0 HG23 THR A 23 8.882 -12.226 -0.396 1.00 1.51 H new ATOM 357 N CYS A 24 6.929 -10.501 -2.624 1.00 1.90 N ATOM 358 CA CYS A 24 5.771 -9.900 -1.892 1.00 2.32 C ATOM 359 C CYS A 24 5.152 -8.762 -2.717 1.00 2.33 C ATOM 360 O CYS A 24 4.016 -8.843 -3.144 1.00 2.66 O ATOM 361 CB CYS A 24 6.361 -9.368 -0.581 1.00 2.40 C ATOM 362 SG CYS A 24 5.075 -8.513 0.365 1.00 2.92 S ATOM 0 H CYS A 24 7.338 -9.907 -3.346 1.00 1.90 H new ATOM 0 HA CYS A 24 4.975 -10.623 -1.712 1.00 2.32 H new ATOM 0 HB2 CYS A 24 6.771 -10.191 0.005 1.00 2.40 H new ATOM 0 HB3 CYS A 24 7.185 -8.686 -0.792 1.00 2.40 H new ATOM 0 HG CYS A 24 5.579 -8.065 1.477 1.00 2.92 H new ATOM 368 N LEU A 25 5.895 -7.708 -2.945 1.00 2.08 N ATOM 369 CA LEU A 25 5.362 -6.562 -3.746 1.00 2.19 C ATOM 370 C LEU A 25 6.275 -6.295 -4.948 1.00 1.83 C ATOM 371 O LEU A 25 7.300 -6.931 -5.092 1.00 1.61 O ATOM 372 CB LEU A 25 5.365 -5.371 -2.784 1.00 2.37 C ATOM 373 CG LEU A 25 4.089 -5.392 -1.939 1.00 2.79 C ATOM 374 CD1 LEU A 25 4.329 -4.637 -0.632 1.00 2.98 C ATOM 375 CD2 LEU A 25 2.954 -4.718 -2.713 1.00 3.16 C ATOM 0 H LEU A 25 6.851 -7.591 -2.610 1.00 2.08 H new ATOM 0 HA LEU A 25 4.365 -6.757 -4.143 1.00 2.19 H new ATOM 0 HB2 LEU A 25 6.242 -5.414 -2.138 1.00 2.37 H new ATOM 0 HB3 LEU A 25 5.427 -4.438 -3.344 1.00 2.37 H new ATOM 0 HG LEU A 25 3.818 -6.424 -1.718 1.00 2.79 H new ATOM 0 HD11 LEU A 25 3.420 -4.652 -0.031 1.00 2.98 H new ATOM 0 HD12 LEU A 25 5.138 -5.115 -0.079 1.00 2.98 H new ATOM 0 HD13 LEU A 25 4.601 -3.605 -0.853 1.00 2.98 H new ATOM 0 HD21 LEU A 25 2.045 -4.733 -2.112 1.00 3.16 H new ATOM 0 HD22 LEU A 25 3.227 -3.686 -2.934 1.00 3.16 H new ATOM 0 HD23 LEU A 25 2.781 -5.255 -3.646 1.00 3.16 H new ATOM 387 N LYS A 26 5.897 -5.355 -5.799 1.00 1.82 N ATOM 388 CA LYS A 26 6.709 -4.995 -7.025 1.00 1.53 C ATOM 389 C LYS A 26 7.717 -6.096 -7.395 1.00 1.23 C ATOM 390 O LYS A 26 8.895 -6.007 -7.092 1.00 1.11 O ATOM 391 CB LYS A 26 7.436 -3.664 -6.709 1.00 1.65 C ATOM 392 CG LYS A 26 7.552 -3.413 -5.195 1.00 1.92 C ATOM 393 CD LYS A 26 8.684 -4.260 -4.604 1.00 1.80 C ATOM 394 CE LYS A 26 10.034 -3.767 -5.136 1.00 1.75 C ATOM 395 NZ LYS A 26 10.729 -4.995 -5.620 1.00 1.59 N ATOM 0 H LYS A 26 5.041 -4.810 -5.693 1.00 1.82 H new ATOM 0 HA LYS A 26 6.052 -4.889 -7.888 1.00 1.53 H new ATOM 0 HB2 LYS A 26 8.432 -3.682 -7.150 1.00 1.65 H new ATOM 0 HB3 LYS A 26 6.897 -2.838 -7.173 1.00 1.65 H new ATOM 0 HG2 LYS A 26 7.743 -2.356 -5.008 1.00 1.92 H new ATOM 0 HG3 LYS A 26 6.610 -3.659 -4.705 1.00 1.92 H new ATOM 0 HD2 LYS A 26 8.667 -4.198 -3.516 1.00 1.80 H new ATOM 0 HD3 LYS A 26 8.541 -5.308 -4.866 1.00 1.80 H new ATOM 0 HE2 LYS A 26 9.901 -3.045 -5.942 1.00 1.75 H new ATOM 0 HE3 LYS A 26 10.609 -3.270 -4.354 1.00 1.75 H new ATOM 0 HZ1 LYS A 26 11.669 -4.741 -5.984 1.00 1.59 H new ATOM 0 HZ2 LYS A 26 10.832 -5.668 -4.834 1.00 1.59 H new ATOM 0 HZ3 LYS A 26 10.170 -5.433 -6.380 1.00 1.59 H new ATOM 409 N GLU A 27 7.254 -7.137 -8.044 1.00 1.18 N ATOM 410 CA GLU A 27 8.167 -8.256 -8.433 1.00 1.01 C ATOM 411 C GLU A 27 9.104 -7.821 -9.570 1.00 0.79 C ATOM 412 O GLU A 27 8.938 -8.211 -10.712 1.00 0.84 O ATOM 413 CB GLU A 27 7.241 -9.390 -8.895 1.00 1.25 C ATOM 414 CG GLU A 27 6.486 -9.971 -7.691 1.00 1.49 C ATOM 415 CD GLU A 27 7.473 -10.630 -6.724 1.00 1.43 C ATOM 416 OE1 GLU A 27 8.130 -11.578 -7.127 1.00 1.77 O ATOM 417 OE2 GLU A 27 7.552 -10.178 -5.594 1.00 1.56 O ATOM 0 H GLU A 27 6.280 -7.260 -8.322 1.00 1.18 H new ATOM 0 HA GLU A 27 8.806 -8.566 -7.606 1.00 1.01 H new ATOM 0 HB2 GLU A 27 6.532 -9.015 -9.633 1.00 1.25 H new ATOM 0 HB3 GLU A 27 7.824 -10.172 -9.382 1.00 1.25 H new ATOM 0 HG2 GLU A 27 5.936 -9.181 -7.180 1.00 1.49 H new ATOM 0 HG3 GLU A 27 5.752 -10.702 -8.030 1.00 1.49 H new ATOM 424 N GLU A 28 10.091 -7.016 -9.259 1.00 0.72 N ATOM 425 CA GLU A 28 11.053 -6.552 -10.308 1.00 0.75 C ATOM 426 C GLU A 28 11.793 -7.755 -10.908 1.00 0.67 C ATOM 427 O GLU A 28 11.985 -7.841 -12.106 1.00 0.98 O ATOM 428 CB GLU A 28 12.036 -5.632 -9.578 1.00 1.07 C ATOM 429 CG GLU A 28 11.305 -4.378 -9.085 1.00 1.32 C ATOM 430 CD GLU A 28 12.278 -3.495 -8.304 1.00 1.79 C ATOM 431 OE1 GLU A 28 12.512 -3.788 -7.142 1.00 1.93 O ATOM 432 OE2 GLU A 28 12.771 -2.539 -8.878 1.00 2.12 O ATOM 0 H GLU A 28 10.272 -6.659 -8.321 1.00 0.72 H new ATOM 0 HA GLU A 28 10.551 -6.038 -11.128 1.00 0.75 H new ATOM 0 HB2 GLU A 28 12.483 -6.158 -8.735 1.00 1.07 H new ATOM 0 HB3 GLU A 28 12.850 -5.351 -10.246 1.00 1.07 H new ATOM 0 HG2 GLU A 28 10.896 -3.826 -9.931 1.00 1.32 H new ATOM 0 HG3 GLU A 28 10.464 -4.660 -8.451 1.00 1.32 H new ATOM 439 N MET A 29 12.196 -8.686 -10.079 1.00 0.71 N ATOM 440 CA MET A 29 12.912 -9.894 -10.587 1.00 0.87 C ATOM 441 C MET A 29 11.975 -11.108 -10.547 1.00 1.03 C ATOM 442 O MET A 29 11.169 -11.251 -9.643 1.00 1.10 O ATOM 443 CB MET A 29 14.094 -10.086 -9.631 1.00 1.05 C ATOM 444 CG MET A 29 14.951 -11.266 -10.096 1.00 1.35 C ATOM 445 SD MET A 29 16.174 -11.663 -8.823 1.00 2.11 S ATOM 446 CE MET A 29 16.050 -13.465 -8.939 1.00 2.78 C ATOM 0 H MET A 29 12.059 -8.660 -9.069 1.00 0.71 H new ATOM 0 HA MET A 29 13.244 -9.782 -11.619 1.00 0.87 H new ATOM 0 HB2 MET A 29 14.697 -9.178 -9.596 1.00 1.05 H new ATOM 0 HB3 MET A 29 13.730 -10.266 -8.619 1.00 1.05 H new ATOM 0 HG2 MET A 29 14.320 -12.133 -10.292 1.00 1.35 H new ATOM 0 HG3 MET A 29 15.452 -11.019 -11.032 1.00 1.35 H new ATOM 0 HE1 MET A 29 16.372 -13.913 -7.999 1.00 2.78 H new ATOM 0 HE2 MET A 29 15.016 -13.746 -9.140 1.00 2.78 H new ATOM 0 HE3 MET A 29 16.687 -13.822 -9.748 1.00 2.78 H new ATOM 456 N ALA A 30 12.076 -11.980 -11.518 1.00 1.46 N ATOM 457 CA ALA A 30 11.193 -13.192 -11.544 1.00 1.75 C ATOM 458 C ALA A 30 11.586 -14.173 -10.429 1.00 1.74 C ATOM 459 O ALA A 30 12.765 -14.256 -10.116 1.00 1.79 O ATOM 460 CB ALA A 30 11.418 -13.825 -12.920 1.00 2.14 C ATOM 461 OXT ALA A 30 10.697 -14.823 -9.903 1.00 1.91 O ATOM 0 H ALA A 30 12.732 -11.907 -12.296 1.00 1.46 H new ATOM 0 HA ALA A 30 10.147 -12.935 -11.380 1.00 1.75 H new ATOM 0 HB1 ALA A 30 10.803 -14.720 -13.014 1.00 2.14 H new ATOM 0 HB2 ALA A 30 11.142 -13.113 -13.698 1.00 2.14 H new ATOM 0 HB3 ALA A 30 12.469 -14.093 -13.030 1.00 2.14 H new TER 467 ALA A 30