USER MOD reduce.3.24.130724 H: found=0, std=0, add=235, 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 NoAdj-H: A 8 SEP H : A 8 SEP N : A 7 VAL C :(H bumps) USER MOD Set 1.1: A 3 SER OG : rot -79:sc= 0.723 USER MOD Set 1.2: A 4 SER OG : rot 180:sc= 0.445 USER MOD Single : A 1 MET CE :methyl -106:sc=-0.00384 (180deg=-0.0843) USER MOD Single : A 1 MET N :NH3+ 158:sc= 0.00363 (180deg=0) USER MOD Single : A 6 CYS SG : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 87:sc= 1.1 USER MOD Single : A 10 TYR OH : rot 180:sc= -0.791 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= 0.523 K(o=0.52,f=-4.6!) USER MOD Single : A 18 LYS NZ :NH3+ 173:sc= 1.1 (180deg=0.872) USER MOD Single : A 21 SER OG : rot 180:sc= 0.0572 USER MOD Single : A 22 LYS NZ :NH3+ 168:sc= 2.29 (180deg=2.09) USER MOD Single : A 23 THR OG1 : rot -42:sc= 0.597 USER MOD Single : A 24 CYS SG : rot 180:sc=-0.00421 USER MOD Single : A 26 LYS NZ :NH3+ 140:sc= 1.05 (180deg=-0.0354) USER MOD Single : A 29 MET CE :methyl 165:sc= -0.0422 (180deg=-0.486) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -9.222 3.163 5.754 1.00 3.11 N ATOM 2 CA MET A 1 -8.733 2.627 7.062 1.00 2.82 C ATOM 3 C MET A 1 -7.543 3.455 7.568 1.00 2.39 C ATOM 4 O MET A 1 -7.057 4.338 6.886 1.00 2.34 O ATOM 5 CB MET A 1 -8.301 1.183 6.771 1.00 3.19 C ATOM 6 CG MET A 1 -9.311 0.209 7.385 1.00 3.71 C ATOM 7 SD MET A 1 -9.302 0.381 9.188 1.00 3.94 S ATOM 8 CE MET A 1 -7.868 -0.674 9.514 1.00 4.88 C ATOM 0 H1 MET A 1 -9.746 2.420 5.248 1.00 3.11 H new ATOM 0 H2 MET A 1 -9.850 3.974 5.924 1.00 3.11 H new ATOM 0 H3 MET A 1 -8.411 3.468 5.179 1.00 3.11 H new ATOM 0 HA MET A 1 -9.500 2.672 7.835 1.00 2.82 H new ATOM 0 HB2 MET A 1 -8.235 1.023 5.695 1.00 3.19 H new ATOM 0 HB3 MET A 1 -7.308 1.000 7.182 1.00 3.19 H new ATOM 0 HG2 MET A 1 -10.309 0.410 6.995 1.00 3.71 H new ATOM 0 HG3 MET A 1 -9.060 -0.814 7.106 1.00 3.71 H new ATOM 0 HE1 MET A 1 -8.202 -1.622 9.935 1.00 4.88 H new ATOM 0 HE2 MET A 1 -7.333 -0.859 8.582 1.00 4.88 H new ATOM 0 HE3 MET A 1 -7.204 -0.177 10.221 1.00 4.88 H new ATOM 20 N ILE A 2 -7.072 3.173 8.758 1.00 2.24 N ATOM 21 CA ILE A 2 -5.914 3.938 9.317 1.00 1.83 C ATOM 22 C ILE A 2 -4.946 2.985 10.038 1.00 1.75 C ATOM 23 O ILE A 2 -5.324 1.907 10.459 1.00 2.02 O ATOM 24 CB ILE A 2 -6.538 4.940 10.301 1.00 1.74 C ATOM 25 CG1 ILE A 2 -5.496 5.992 10.693 1.00 1.66 C ATOM 26 CG2 ILE A 2 -7.022 4.214 11.561 1.00 1.69 C ATOM 27 CD1 ILE A 2 -6.197 7.218 11.281 1.00 1.89 C ATOM 0 H ILE A 2 -7.441 2.444 9.368 1.00 2.24 H new ATOM 0 HA ILE A 2 -5.335 4.442 8.543 1.00 1.83 H new ATOM 0 HB ILE A 2 -7.387 5.424 9.819 1.00 1.74 H new ATOM 0 HG12 ILE A 2 -4.800 5.575 11.421 1.00 1.66 H new ATOM 0 HG13 ILE A 2 -4.910 6.280 9.820 1.00 1.66 H new ATOM 0 HG21 ILE A 2 -7.462 4.935 12.250 1.00 1.69 H new ATOM 0 HG22 ILE A 2 -7.770 3.470 11.288 1.00 1.69 H new ATOM 0 HG23 ILE A 2 -6.178 3.720 12.043 1.00 1.69 H new ATOM 0 HD11 ILE A 2 -5.453 7.964 11.559 1.00 1.89 H new ATOM 0 HD12 ILE A 2 -6.875 7.640 10.539 1.00 1.89 H new ATOM 0 HD13 ILE A 2 -6.764 6.924 12.165 1.00 1.89 H new ATOM 39 N SER A 3 -3.704 3.375 10.186 1.00 1.47 N ATOM 40 CA SER A 3 -2.717 2.492 10.884 1.00 1.54 C ATOM 41 C SER A 3 -2.901 2.594 12.405 1.00 1.57 C ATOM 42 O SER A 3 -3.125 1.607 13.078 1.00 1.85 O ATOM 43 CB SER A 3 -1.337 3.013 10.460 1.00 1.31 C ATOM 44 OG SER A 3 -1.159 4.344 10.933 1.00 1.18 O ATOM 0 H SER A 3 -3.331 4.265 9.855 1.00 1.47 H new ATOM 0 HA SER A 3 -2.844 1.441 10.622 1.00 1.54 H new ATOM 0 HB2 SER A 3 -0.555 2.367 10.860 1.00 1.31 H new ATOM 0 HB3 SER A 3 -1.246 2.988 9.374 1.00 1.31 H new ATOM 0 HG SER A 3 -1.629 4.967 10.341 1.00 1.18 H new ATOM 50 N SER A 4 -2.813 3.785 12.946 1.00 1.32 N ATOM 51 CA SER A 4 -2.988 3.968 14.422 1.00 1.36 C ATOM 52 C SER A 4 -3.329 5.431 14.728 1.00 1.20 C ATOM 53 O SER A 4 -4.458 5.763 15.034 1.00 1.33 O ATOM 54 CB SER A 4 -1.642 3.571 15.045 1.00 1.41 C ATOM 55 OG SER A 4 -0.601 4.366 14.486 1.00 1.23 O ATOM 0 H SER A 4 -2.627 4.643 12.426 1.00 1.32 H new ATOM 0 HA SER A 4 -3.801 3.363 14.823 1.00 1.36 H new ATOM 0 HB2 SER A 4 -1.676 3.707 16.126 1.00 1.41 H new ATOM 0 HB3 SER A 4 -1.444 2.515 14.863 1.00 1.41 H new ATOM 0 HG SER A 4 0.256 4.111 14.887 1.00 1.23 H new ATOM 61 N VAL A 5 -2.362 6.306 14.634 1.00 1.05 N ATOM 62 CA VAL A 5 -2.617 7.756 14.903 1.00 1.03 C ATOM 63 C VAL A 5 -2.965 8.475 13.595 1.00 0.98 C ATOM 64 O VAL A 5 -3.850 9.307 13.546 1.00 1.13 O ATOM 65 CB VAL A 5 -1.305 8.290 15.489 1.00 1.10 C ATOM 66 CG1 VAL A 5 -1.409 9.803 15.694 1.00 1.31 C ATOM 67 CG2 VAL A 5 -1.033 7.615 16.836 1.00 1.26 C ATOM 0 H VAL A 5 -1.400 6.079 14.381 1.00 1.05 H new ATOM 0 HA VAL A 5 -3.453 7.914 15.584 1.00 1.03 H new ATOM 0 HB VAL A 5 -0.490 8.072 14.799 1.00 1.10 H new ATOM 0 HG11 VAL A 5 -0.475 10.179 16.111 1.00 1.31 H new ATOM 0 HG12 VAL A 5 -1.600 10.288 14.737 1.00 1.31 H new ATOM 0 HG13 VAL A 5 -2.226 10.022 16.381 1.00 1.31 H new ATOM 0 HG21 VAL A 5 -0.100 7.995 17.252 1.00 1.26 H new ATOM 0 HG22 VAL A 5 -1.851 7.831 17.523 1.00 1.26 H new ATOM 0 HG23 VAL A 5 -0.954 6.537 16.694 1.00 1.26 H new ATOM 77 N CYS A 6 -2.271 8.149 12.538 1.00 0.87 N ATOM 78 CA CYS A 6 -2.541 8.791 11.217 1.00 0.85 C ATOM 79 C CYS A 6 -2.633 7.721 10.119 1.00 0.76 C ATOM 80 O CYS A 6 -2.640 6.534 10.394 1.00 0.85 O ATOM 81 CB CYS A 6 -1.343 9.716 10.978 1.00 0.91 C ATOM 82 SG CYS A 6 -1.911 11.265 10.233 1.00 1.26 S ATOM 0 H CYS A 6 -1.521 7.458 12.532 1.00 0.87 H new ATOM 0 HA CYS A 6 -3.484 9.337 11.203 1.00 0.85 H new ATOM 0 HB2 CYS A 6 -0.834 9.919 11.920 1.00 0.91 H new ATOM 0 HB3 CYS A 6 -0.620 9.229 10.323 1.00 0.91 H new ATOM 0 HG CYS A 6 -0.894 12.049 10.033 1.00 1.26 H new ATOM 88 N VAL A 7 -2.702 8.133 8.878 1.00 0.71 N ATOM 89 CA VAL A 7 -2.793 7.147 7.753 1.00 0.69 C ATOM 90 C VAL A 7 -1.518 6.295 7.685 1.00 0.63 C ATOM 91 O VAL A 7 -1.505 5.145 8.084 1.00 0.73 O ATOM 92 CB VAL A 7 -2.958 8.001 6.484 1.00 0.78 C ATOM 93 CG1 VAL A 7 -2.753 7.135 5.236 1.00 0.91 C ATOM 94 CG2 VAL A 7 -4.366 8.601 6.451 1.00 1.02 C ATOM 0 H VAL A 7 -2.699 9.112 8.593 1.00 0.71 H new ATOM 0 HA VAL A 7 -3.622 6.451 7.878 1.00 0.69 H new ATOM 0 HB VAL A 7 -2.215 8.798 6.496 1.00 0.78 H new ATOM 0 HG11 VAL A 7 -2.872 7.749 4.343 1.00 0.91 H new ATOM 0 HG12 VAL A 7 -1.751 6.707 5.251 1.00 0.91 H new ATOM 0 HG13 VAL A 7 -3.490 6.332 5.225 1.00 0.91 H new ATOM 0 HG21 VAL A 7 -4.483 9.206 5.552 1.00 1.02 H new ATOM 0 HG22 VAL A 7 -5.104 7.798 6.447 1.00 1.02 H new ATOM 0 HG23 VAL A 7 -4.516 9.226 7.331 1.00 1.02 H new HETATM 104 N SEP A 8 -0.451 6.857 7.181 1.00 0.63 N HETATM 105 CA SEP A 8 0.839 6.105 7.072 1.00 0.79 C HETATM 106 CB SEP A 8 0.616 5.086 5.950 1.00 0.88 C HETATM 107 OG SEP A 8 1.037 3.788 6.392 1.00 1.13 O HETATM 108 C SEP A 8 1.979 7.059 6.705 1.00 0.84 C HETATM 109 O SEP A 8 3.030 7.019 7.311 1.00 1.06 O HETATM 110 P SEP A 8 2.602 3.424 6.496 1.00 1.34 P HETATM 111 O1P SEP A 8 3.240 3.747 5.201 1.00 1.41 O HETATM 112 O2P SEP A 8 3.131 4.009 7.747 1.00 1.46 O HETATM 113 O3P SEP A 8 2.580 1.823 6.661 1.00 1.61 O HETATM 0 HB3 SEP A 8 -0.437 5.063 5.670 1.00 0.88 H new HETATM 0 HB2 SEP A 8 1.176 5.379 5.062 1.00 0.88 H new HETATM 0 HA SEP A 8 1.113 5.624 8.011 1.00 0.79 H new ATOM 119 N SER A 9 1.738 7.910 5.716 1.00 0.75 N ATOM 120 CA SER A 9 2.736 8.932 5.206 1.00 0.92 C ATOM 121 C SER A 9 2.761 8.901 3.678 1.00 0.88 C ATOM 122 O SER A 9 2.878 7.850 3.081 1.00 0.84 O ATOM 123 CB SER A 9 4.132 8.560 5.706 1.00 1.13 C ATOM 124 OG SER A 9 4.334 9.110 7.003 1.00 1.30 O ATOM 0 H SER A 9 0.847 7.937 5.220 1.00 0.75 H new ATOM 0 HA SER A 9 2.449 9.922 5.561 1.00 0.92 H new ATOM 0 HB2 SER A 9 4.241 7.476 5.738 1.00 1.13 H new ATOM 0 HB3 SER A 9 4.889 8.937 5.018 1.00 1.13 H new ATOM 0 HG SER A 9 3.997 8.486 7.679 1.00 1.30 H new ATOM 130 N TYR A 10 2.670 10.052 3.055 1.00 0.98 N ATOM 131 CA TYR A 10 2.702 10.143 1.559 1.00 1.03 C ATOM 132 C TYR A 10 1.574 9.304 0.915 1.00 0.91 C ATOM 133 O TYR A 10 0.946 8.479 1.551 1.00 0.84 O ATOM 134 CB TYR A 10 4.120 9.662 1.176 1.00 1.17 C ATOM 135 CG TYR A 10 4.084 8.496 0.216 1.00 1.10 C ATOM 136 CD1 TYR A 10 3.951 8.730 -1.154 1.00 1.12 C ATOM 137 CD2 TYR A 10 4.197 7.190 0.700 1.00 1.10 C ATOM 138 CE1 TYR A 10 3.926 7.653 -2.048 1.00 1.12 C ATOM 139 CE2 TYR A 10 4.172 6.112 -0.190 1.00 1.15 C ATOM 140 CZ TYR A 10 4.035 6.342 -1.565 1.00 1.16 C ATOM 141 OH TYR A 10 4.004 5.278 -2.442 1.00 1.26 O ATOM 0 H TYR A 10 2.573 10.950 3.529 1.00 0.98 H new ATOM 0 HA TYR A 10 2.518 11.152 1.191 1.00 1.03 H new ATOM 0 HB2 TYR A 10 4.672 10.486 0.724 1.00 1.17 H new ATOM 0 HB3 TYR A 10 4.660 9.372 2.077 1.00 1.17 H new ATOM 0 HD1 TYR A 10 3.867 9.741 -1.524 1.00 1.12 H new ATOM 0 HD2 TYR A 10 4.304 7.014 1.760 1.00 1.10 H new ATOM 0 HE1 TYR A 10 3.823 7.832 -3.108 1.00 1.12 H new ATOM 0 HE2 TYR A 10 4.258 5.102 0.183 1.00 1.15 H new ATOM 0 HH TYR A 10 4.093 4.440 -1.942 1.00 1.26 H new ATOM 151 N ARG A 11 1.310 9.535 -0.346 1.00 0.95 N ATOM 152 CA ARG A 11 0.230 8.777 -1.055 1.00 0.93 C ATOM 153 C ARG A 11 0.655 7.315 -1.275 1.00 0.90 C ATOM 154 O ARG A 11 1.431 6.766 -0.521 1.00 0.90 O ATOM 155 CB ARG A 11 0.070 9.515 -2.392 1.00 1.04 C ATOM 156 CG ARG A 11 -1.360 10.038 -2.522 1.00 1.18 C ATOM 157 CD ARG A 11 -2.139 9.164 -3.508 1.00 1.27 C ATOM 158 NE ARG A 11 -3.320 9.985 -3.896 1.00 1.33 N ATOM 159 CZ ARG A 11 -4.488 9.736 -3.379 1.00 1.37 C ATOM 160 NH1 ARG A 11 -5.266 8.848 -3.926 1.00 1.83 N ATOM 161 NH2 ARG A 11 -4.875 10.377 -2.313 1.00 1.55 N ATOM 0 H ARG A 11 1.799 10.221 -0.921 1.00 0.95 H new ATOM 0 HA ARG A 11 -0.702 8.739 -0.491 1.00 0.93 H new ATOM 0 HB2 ARG A 11 0.777 10.343 -2.449 1.00 1.04 H new ATOM 0 HB3 ARG A 11 0.299 8.843 -3.219 1.00 1.04 H new ATOM 0 HG2 ARG A 11 -1.850 10.031 -1.549 1.00 1.18 H new ATOM 0 HG3 ARG A 11 -1.350 11.072 -2.867 1.00 1.18 H new ATOM 0 HD2 ARG A 11 -1.531 8.910 -4.377 1.00 1.27 H new ATOM 0 HD3 ARG A 11 -2.445 8.225 -3.047 1.00 1.27 H new ATOM 0 HE ARG A 11 -3.213 10.744 -4.569 1.00 1.33 H new ATOM 0 HH11 ARG A 11 -4.960 8.347 -4.760 1.00 1.83 H new ATOM 0 HH12 ARG A 11 -6.181 8.653 -3.521 1.00 1.83 H new ATOM 0 HH21 ARG A 11 -4.263 11.072 -1.886 1.00 1.55 H new ATOM 0 HH22 ARG A 11 -5.790 10.184 -1.906 1.00 1.55 H new ATOM 175 N GLY A 12 0.168 6.687 -2.313 1.00 0.98 N ATOM 176 CA GLY A 12 0.567 5.277 -2.597 1.00 1.08 C ATOM 177 C GLY A 12 1.267 5.242 -3.956 1.00 1.16 C ATOM 178 O GLY A 12 1.340 4.217 -4.605 1.00 1.32 O ATOM 0 H GLY A 12 -0.491 7.091 -2.978 1.00 0.98 H new ATOM 0 HA2 GLY A 12 1.232 4.906 -1.817 1.00 1.08 H new ATOM 0 HA3 GLY A 12 -0.309 4.628 -2.604 1.00 1.08 H new ATOM 182 N ARG A 13 1.760 6.374 -4.395 1.00 1.11 N ATOM 183 CA ARG A 13 2.435 6.452 -5.719 1.00 1.21 C ATOM 184 C ARG A 13 3.908 6.878 -5.579 1.00 1.27 C ATOM 185 O ARG A 13 4.304 7.939 -6.030 1.00 1.30 O ATOM 186 CB ARG A 13 1.614 7.490 -6.499 1.00 1.22 C ATOM 187 CG ARG A 13 1.536 8.825 -5.728 1.00 1.22 C ATOM 188 CD ARG A 13 2.220 9.958 -6.513 1.00 1.14 C ATOM 189 NE ARG A 13 1.868 9.739 -7.949 1.00 1.37 N ATOM 190 CZ ARG A 13 2.812 9.626 -8.843 1.00 1.33 C ATOM 191 NH1 ARG A 13 3.870 8.912 -8.584 1.00 1.27 N ATOM 192 NH2 ARG A 13 2.696 10.228 -9.992 1.00 1.48 N ATOM 0 H ARG A 13 1.721 7.255 -3.883 1.00 1.11 H new ATOM 0 HA ARG A 13 2.469 5.488 -6.226 1.00 1.21 H new ATOM 0 HB2 ARG A 13 2.066 7.656 -7.477 1.00 1.22 H new ATOM 0 HB3 ARG A 13 0.608 7.107 -6.674 1.00 1.22 H new ATOM 0 HG2 ARG A 13 0.493 9.083 -5.546 1.00 1.22 H new ATOM 0 HG3 ARG A 13 2.012 8.714 -4.754 1.00 1.22 H new ATOM 0 HD2 ARG A 13 1.873 10.933 -6.171 1.00 1.14 H new ATOM 0 HD3 ARG A 13 3.300 9.935 -6.369 1.00 1.14 H new ATOM 0 HE ARG A 13 0.889 9.678 -8.230 1.00 1.37 H new ATOM 0 HH11 ARG A 13 3.960 8.442 -7.683 1.00 1.27 H new ATOM 0 HH12 ARG A 13 4.609 8.823 -9.282 1.00 1.27 H new ATOM 0 HH21 ARG A 13 1.867 10.788 -10.193 1.00 1.48 H new ATOM 0 HH22 ARG A 13 3.434 10.140 -10.691 1.00 1.48 H new ATOM 206 N LYS A 14 4.725 6.053 -4.974 1.00 1.36 N ATOM 207 CA LYS A 14 6.174 6.400 -4.812 1.00 1.53 C ATOM 208 C LYS A 14 6.934 6.173 -6.132 1.00 1.63 C ATOM 209 O LYS A 14 7.832 5.357 -6.216 1.00 1.83 O ATOM 210 CB LYS A 14 6.695 5.464 -3.708 1.00 1.69 C ATOM 211 CG LYS A 14 6.390 3.998 -4.057 1.00 1.77 C ATOM 212 CD LYS A 14 7.686 3.184 -4.042 1.00 2.03 C ATOM 213 CE LYS A 14 8.076 2.859 -2.596 1.00 2.46 C ATOM 214 NZ LYS A 14 8.794 1.553 -2.670 1.00 2.53 N ATOM 0 H LYS A 14 4.452 5.151 -4.584 1.00 1.36 H new ATOM 0 HA LYS A 14 6.317 7.448 -4.549 1.00 1.53 H new ATOM 0 HB2 LYS A 14 7.770 5.599 -3.586 1.00 1.69 H new ATOM 0 HB3 LYS A 14 6.231 5.721 -2.756 1.00 1.69 H new ATOM 0 HG2 LYS A 14 5.681 3.584 -3.341 1.00 1.77 H new ATOM 0 HG3 LYS A 14 5.923 3.938 -5.040 1.00 1.77 H new ATOM 0 HD2 LYS A 14 7.554 2.262 -4.609 1.00 2.03 H new ATOM 0 HD3 LYS A 14 8.485 3.745 -4.527 1.00 2.03 H new ATOM 0 HE2 LYS A 14 8.714 3.636 -2.176 1.00 2.46 H new ATOM 0 HE3 LYS A 14 7.196 2.789 -1.957 1.00 2.46 H new ATOM 0 HZ1 LYS A 14 9.092 1.266 -1.716 1.00 2.53 H new ATOM 0 HZ2 LYS A 14 8.160 0.830 -3.067 1.00 2.53 H new ATOM 0 HZ3 LYS A 14 9.631 1.651 -3.279 1.00 2.53 H new ATOM 228 N SER A 15 6.576 6.899 -7.163 1.00 1.53 N ATOM 229 CA SER A 15 7.268 6.739 -8.482 1.00 1.62 C ATOM 230 C SER A 15 7.197 8.043 -9.287 1.00 1.54 C ATOM 231 O SER A 15 6.136 8.462 -9.716 1.00 1.56 O ATOM 232 CB SER A 15 6.506 5.623 -9.197 1.00 1.64 C ATOM 233 OG SER A 15 7.257 5.194 -10.326 1.00 1.84 O ATOM 0 H SER A 15 5.833 7.597 -7.149 1.00 1.53 H new ATOM 0 HA SER A 15 8.325 6.501 -8.364 1.00 1.62 H new ATOM 0 HB2 SER A 15 6.339 4.787 -8.518 1.00 1.64 H new ATOM 0 HB3 SER A 15 5.525 5.980 -9.512 1.00 1.64 H new ATOM 0 HG SER A 15 6.774 4.477 -10.787 1.00 1.84 H new ATOM 239 N GLY A 16 8.319 8.688 -9.496 1.00 1.59 N ATOM 240 CA GLY A 16 8.323 9.966 -10.272 1.00 1.59 C ATOM 241 C GLY A 16 9.720 10.216 -10.846 1.00 1.70 C ATOM 242 O GLY A 16 10.474 11.019 -10.332 1.00 1.99 O ATOM 0 H GLY A 16 9.233 8.383 -9.162 1.00 1.59 H new ATOM 0 HA2 GLY A 16 7.592 9.915 -11.079 1.00 1.59 H new ATOM 0 HA3 GLY A 16 8.030 10.795 -9.628 1.00 1.59 H new ATOM 246 N ASN A 17 10.068 9.534 -11.908 1.00 1.53 N ATOM 247 CA ASN A 17 11.417 9.726 -12.524 1.00 1.67 C ATOM 248 C ASN A 17 11.317 9.684 -14.058 1.00 1.36 C ATOM 249 O ASN A 17 10.234 9.696 -14.615 1.00 1.25 O ATOM 250 CB ASN A 17 12.255 8.554 -12.001 1.00 1.88 C ATOM 251 CG ASN A 17 13.690 9.023 -11.751 1.00 2.23 C ATOM 252 OD1 ASN A 17 14.421 9.297 -12.681 1.00 2.19 O ATOM 253 ND2 ASN A 17 14.127 9.129 -10.527 1.00 2.68 N ATOM 0 H ASN A 17 9.474 8.850 -12.377 1.00 1.53 H new ATOM 0 HA ASN A 17 11.857 10.690 -12.268 1.00 1.67 H new ATOM 0 HB2 ASN A 17 11.822 8.167 -11.079 1.00 1.88 H new ATOM 0 HB3 ASN A 17 12.249 7.738 -12.723 1.00 1.88 H new ATOM 0 HD21 ASN A 17 15.082 9.442 -10.352 1.00 2.68 H new ATOM 0 HD22 ASN A 17 13.514 8.899 -9.745 1.00 2.68 H new ATOM 260 N LYS A 18 12.435 9.639 -14.742 1.00 1.33 N ATOM 261 CA LYS A 18 12.406 9.598 -16.239 1.00 1.16 C ATOM 262 C LYS A 18 11.722 8.313 -16.733 1.00 1.18 C ATOM 263 O LYS A 18 12.147 7.220 -16.404 1.00 1.35 O ATOM 264 CB LYS A 18 13.877 9.618 -16.669 1.00 1.23 C ATOM 265 CG LYS A 18 14.061 10.599 -17.829 1.00 1.39 C ATOM 266 CD LYS A 18 13.535 9.975 -19.128 1.00 1.43 C ATOM 267 CE LYS A 18 14.549 8.957 -19.662 1.00 1.51 C ATOM 268 NZ LYS A 18 13.821 8.210 -20.729 1.00 1.58 N ATOM 0 H LYS A 18 13.367 9.629 -14.328 1.00 1.33 H new ATOM 0 HA LYS A 18 11.845 10.434 -16.657 1.00 1.16 H new ATOM 0 HB2 LYS A 18 14.508 9.910 -15.829 1.00 1.23 H new ATOM 0 HB3 LYS A 18 14.191 8.619 -16.971 1.00 1.23 H new ATOM 0 HG2 LYS A 18 13.529 11.527 -17.620 1.00 1.39 H new ATOM 0 HG3 LYS A 18 15.115 10.853 -17.938 1.00 1.39 H new ATOM 0 HD2 LYS A 18 12.577 9.487 -18.946 1.00 1.43 H new ATOM 0 HD3 LYS A 18 13.361 10.753 -19.871 1.00 1.43 H new ATOM 0 HE2 LYS A 18 15.434 9.453 -20.061 1.00 1.51 H new ATOM 0 HE3 LYS A 18 14.888 8.287 -18.872 1.00 1.51 H new ATOM 0 HZ1 LYS A 18 14.482 7.577 -21.223 1.00 1.58 H new ATOM 0 HZ2 LYS A 18 13.058 7.648 -20.300 1.00 1.58 H new ATOM 0 HZ3 LYS A 18 13.414 8.884 -21.409 1.00 1.58 H new ATOM 282 N PRO A 19 10.685 8.491 -17.518 1.00 1.19 N ATOM 283 CA PRO A 19 9.967 7.295 -18.051 1.00 1.37 C ATOM 284 C PRO A 19 10.744 6.682 -19.229 1.00 1.43 C ATOM 285 O PRO A 19 11.665 7.290 -19.746 1.00 1.39 O ATOM 286 CB PRO A 19 8.619 7.848 -18.511 1.00 1.45 C ATOM 287 CG PRO A 19 8.873 9.290 -18.789 1.00 1.37 C ATOM 288 CD PRO A 19 9.954 9.730 -17.841 1.00 1.24 C ATOM 0 HA PRO A 19 9.859 6.500 -17.313 1.00 1.37 H new ATOM 0 HB2 PRO A 19 8.262 7.330 -19.402 1.00 1.45 H new ATOM 0 HB3 PRO A 19 7.857 7.722 -17.742 1.00 1.45 H new ATOM 0 HG2 PRO A 19 9.183 9.436 -19.824 1.00 1.37 H new ATOM 0 HG3 PRO A 19 7.967 9.878 -18.642 1.00 1.37 H new ATOM 0 HD2 PRO A 19 10.609 10.469 -18.301 1.00 1.24 H new ATOM 0 HD3 PRO A 19 9.535 10.189 -16.946 1.00 1.24 H new ATOM 296 N PRO A 20 10.346 5.491 -19.613 1.00 1.70 N ATOM 297 CA PRO A 20 11.051 4.826 -20.750 1.00 1.94 C ATOM 298 C PRO A 20 10.823 5.592 -22.065 1.00 1.84 C ATOM 299 O PRO A 20 11.747 5.817 -22.822 1.00 1.87 O ATOM 300 CB PRO A 20 10.428 3.432 -20.808 1.00 2.34 C ATOM 301 CG PRO A 20 9.085 3.587 -20.181 1.00 2.34 C ATOM 302 CD PRO A 20 9.215 4.669 -19.145 1.00 2.00 C ATOM 0 HA PRO A 20 12.132 4.794 -20.612 1.00 1.94 H new ATOM 0 HB2 PRO A 20 10.346 3.078 -21.836 1.00 2.34 H new ATOM 0 HB3 PRO A 20 11.035 2.705 -20.268 1.00 2.34 H new ATOM 0 HG2 PRO A 20 8.337 3.854 -20.928 1.00 2.34 H new ATOM 0 HG3 PRO A 20 8.760 2.652 -19.725 1.00 2.34 H new ATOM 0 HD2 PRO A 20 8.301 5.258 -19.068 1.00 2.00 H new ATOM 0 HD3 PRO A 20 9.409 4.252 -18.157 1.00 2.00 H new ATOM 310 N SER A 21 9.606 5.998 -22.334 1.00 1.91 N ATOM 311 CA SER A 21 9.324 6.753 -23.596 1.00 1.90 C ATOM 312 C SER A 21 9.040 8.231 -23.287 1.00 1.69 C ATOM 313 O SER A 21 9.218 8.687 -22.171 1.00 1.80 O ATOM 314 CB SER A 21 8.088 6.079 -24.195 1.00 1.93 C ATOM 315 OG SER A 21 7.924 6.513 -25.541 1.00 2.10 O ATOM 0 H SER A 21 8.796 5.840 -21.735 1.00 1.91 H new ATOM 0 HA SER A 21 10.170 6.735 -24.283 1.00 1.90 H new ATOM 0 HB2 SER A 21 8.198 4.995 -24.161 1.00 1.93 H new ATOM 0 HB3 SER A 21 7.203 6.329 -23.609 1.00 1.93 H new ATOM 0 HG SER A 21 7.134 6.082 -25.930 1.00 2.10 H new ATOM 321 N LYS A 22 8.600 8.982 -24.267 1.00 1.49 N ATOM 322 CA LYS A 22 8.304 10.430 -24.037 1.00 1.38 C ATOM 323 C LYS A 22 6.902 10.778 -24.562 1.00 1.35 C ATOM 324 O LYS A 22 6.752 11.427 -25.582 1.00 1.39 O ATOM 325 CB LYS A 22 9.387 11.184 -24.819 1.00 1.49 C ATOM 326 CG LYS A 22 9.425 12.648 -24.367 1.00 1.50 C ATOM 327 CD LYS A 22 9.505 13.564 -25.594 1.00 1.70 C ATOM 328 CE LYS A 22 8.220 14.394 -25.706 1.00 1.68 C ATOM 329 NZ LYS A 22 7.365 13.660 -26.682 1.00 1.60 N ATOM 0 H LYS A 22 8.433 8.654 -25.218 1.00 1.49 H new ATOM 0 HA LYS A 22 8.313 10.693 -22.979 1.00 1.38 H new ATOM 0 HB2 LYS A 22 10.359 10.718 -24.656 1.00 1.49 H new ATOM 0 HB3 LYS A 22 9.182 11.129 -25.888 1.00 1.49 H new ATOM 0 HG2 LYS A 22 8.535 12.882 -23.784 1.00 1.50 H new ATOM 0 HG3 LYS A 22 10.285 12.817 -23.718 1.00 1.50 H new ATOM 0 HD2 LYS A 22 10.369 14.223 -25.511 1.00 1.70 H new ATOM 0 HD3 LYS A 22 9.644 12.968 -26.496 1.00 1.70 H new ATOM 0 HE2 LYS A 22 7.725 14.485 -24.739 1.00 1.68 H new ATOM 0 HE3 LYS A 22 8.433 15.405 -26.052 1.00 1.68 H new ATOM 0 HZ1 LYS A 22 6.400 14.048 -26.659 1.00 1.60 H new ATOM 0 HZ2 LYS A 22 7.759 13.768 -27.638 1.00 1.60 H new ATOM 0 HZ3 LYS A 22 7.339 12.651 -26.430 1.00 1.60 H new ATOM 343 N THR A 23 5.879 10.350 -23.868 1.00 1.48 N ATOM 344 CA THR A 23 4.479 10.652 -24.314 1.00 1.66 C ATOM 345 C THR A 23 3.625 11.151 -23.134 1.00 1.97 C ATOM 346 O THR A 23 2.421 10.976 -23.113 1.00 2.25 O ATOM 347 CB THR A 23 3.938 9.321 -24.860 1.00 1.73 C ATOM 348 OG1 THR A 23 2.655 9.530 -25.437 1.00 2.00 O ATOM 349 CG2 THR A 23 3.826 8.292 -23.729 1.00 1.91 C ATOM 0 H THR A 23 5.950 9.803 -23.010 1.00 1.48 H new ATOM 0 HA THR A 23 4.451 11.441 -25.066 1.00 1.66 H new ATOM 0 HB THR A 23 4.625 8.944 -25.618 1.00 1.73 H new ATOM 0 HG1 THR A 23 2.130 10.124 -24.861 1.00 2.00 H new ATOM 0 HG21 THR A 23 3.442 7.353 -24.128 1.00 1.91 H new ATOM 0 HG22 THR A 23 4.810 8.124 -23.291 1.00 1.91 H new ATOM 0 HG23 THR A 23 3.147 8.666 -22.963 1.00 1.91 H new ATOM 357 N CYS A 24 4.239 11.771 -22.155 1.00 2.00 N ATOM 358 CA CYS A 24 3.467 12.284 -20.979 1.00 2.35 C ATOM 359 C CYS A 24 4.061 13.614 -20.484 1.00 2.23 C ATOM 360 O CYS A 24 4.175 13.852 -19.295 1.00 2.43 O ATOM 361 CB CYS A 24 3.602 11.191 -19.910 1.00 2.71 C ATOM 362 SG CYS A 24 5.353 10.906 -19.539 1.00 2.66 S ATOM 0 H CYS A 24 5.244 11.944 -22.120 1.00 2.00 H new ATOM 0 HA CYS A 24 2.424 12.484 -21.224 1.00 2.35 H new ATOM 0 HB2 CYS A 24 3.073 11.488 -19.005 1.00 2.71 H new ATOM 0 HB3 CYS A 24 3.140 10.268 -20.261 1.00 2.71 H new ATOM 0 HG CYS A 24 5.459 9.981 -18.632 1.00 2.66 H new ATOM 368 N LEU A 25 4.439 14.480 -21.393 1.00 1.93 N ATOM 369 CA LEU A 25 5.027 15.795 -20.993 1.00 1.83 C ATOM 370 C LEU A 25 4.387 16.928 -21.811 1.00 1.69 C ATOM 371 O LEU A 25 3.328 16.763 -22.386 1.00 1.78 O ATOM 372 CB LEU A 25 6.522 15.664 -21.316 1.00 1.70 C ATOM 373 CG LEU A 25 7.210 14.822 -20.239 1.00 1.97 C ATOM 374 CD1 LEU A 25 8.268 13.927 -20.887 1.00 1.96 C ATOM 375 CD2 LEU A 25 7.883 15.747 -19.223 1.00 2.25 C ATOM 0 H LEU A 25 4.365 14.331 -22.399 1.00 1.93 H new ATOM 0 HA LEU A 25 4.856 16.032 -19.943 1.00 1.83 H new ATOM 0 HB2 LEU A 25 6.654 15.200 -22.293 1.00 1.70 H new ATOM 0 HB3 LEU A 25 6.981 16.651 -21.368 1.00 1.70 H new ATOM 0 HG LEU A 25 6.468 14.202 -19.735 1.00 1.97 H new ATOM 0 HD11 LEU A 25 8.757 13.328 -20.119 1.00 1.96 H new ATOM 0 HD12 LEU A 25 7.792 13.268 -21.613 1.00 1.96 H new ATOM 0 HD13 LEU A 25 9.010 14.547 -21.391 1.00 1.96 H new ATOM 0 HD21 LEU A 25 8.373 15.149 -18.455 1.00 2.25 H new ATOM 0 HD22 LEU A 25 8.624 16.366 -19.729 1.00 2.25 H new ATOM 0 HD23 LEU A 25 7.132 16.387 -18.760 1.00 2.25 H new ATOM 387 N LYS A 26 5.020 18.073 -21.866 1.00 1.60 N ATOM 388 CA LYS A 26 4.450 19.209 -22.652 1.00 1.50 C ATOM 389 C LYS A 26 4.572 18.917 -24.155 1.00 1.30 C ATOM 390 O LYS A 26 5.548 19.274 -24.790 1.00 1.17 O ATOM 391 CB LYS A 26 5.292 20.426 -22.268 1.00 1.50 C ATOM 392 CG LYS A 26 4.711 21.073 -21.009 1.00 1.93 C ATOM 393 CD LYS A 26 5.827 21.783 -20.235 1.00 2.18 C ATOM 394 CE LYS A 26 6.422 22.917 -21.084 1.00 2.07 C ATOM 395 NZ LYS A 26 5.297 23.872 -21.323 1.00 2.04 N ATOM 0 H LYS A 26 5.906 18.270 -21.401 1.00 1.60 H new ATOM 0 HA LYS A 26 3.393 19.370 -22.441 1.00 1.50 H new ATOM 0 HB2 LYS A 26 6.325 20.126 -22.092 1.00 1.50 H new ATOM 0 HB3 LYS A 26 5.305 21.146 -23.087 1.00 1.50 H new ATOM 0 HG2 LYS A 26 3.932 21.786 -21.280 1.00 1.93 H new ATOM 0 HG3 LYS A 26 4.244 20.315 -20.380 1.00 1.93 H new ATOM 0 HD2 LYS A 26 5.433 22.186 -19.302 1.00 2.18 H new ATOM 0 HD3 LYS A 26 6.607 21.069 -19.970 1.00 2.18 H new ATOM 0 HE2 LYS A 26 7.247 23.405 -20.564 1.00 2.07 H new ATOM 0 HE3 LYS A 26 6.819 22.536 -22.025 1.00 2.07 H new ATOM 0 HZ1 LYS A 26 5.649 24.848 -21.251 1.00 2.04 H new ATOM 0 HZ2 LYS A 26 4.904 23.715 -22.273 1.00 2.04 H new ATOM 0 HZ3 LYS A 26 4.554 23.718 -20.612 1.00 2.04 H new ATOM 409 N GLU A 27 3.590 18.267 -24.725 1.00 1.56 N ATOM 410 CA GLU A 27 3.645 17.945 -26.187 1.00 1.74 C ATOM 411 C GLU A 27 3.111 19.130 -27.013 1.00 1.86 C ATOM 412 O GLU A 27 2.283 18.966 -27.891 1.00 2.25 O ATOM 413 CB GLU A 27 2.749 16.708 -26.370 1.00 2.18 C ATOM 414 CG GLU A 27 3.151 15.593 -25.387 1.00 2.05 C ATOM 415 CD GLU A 27 4.645 15.274 -25.517 1.00 1.99 C ATOM 416 OE1 GLU A 27 5.072 14.948 -26.614 1.00 1.75 O ATOM 417 OE2 GLU A 27 5.336 15.348 -24.513 1.00 2.35 O ATOM 0 H GLU A 27 2.751 17.944 -24.243 1.00 1.56 H new ATOM 0 HA GLU A 27 4.664 17.755 -26.525 1.00 1.74 H new ATOM 0 HB2 GLU A 27 1.706 16.982 -26.210 1.00 2.18 H new ATOM 0 HB3 GLU A 27 2.829 16.343 -27.394 1.00 2.18 H new ATOM 0 HG2 GLU A 27 2.927 15.902 -24.366 1.00 2.05 H new ATOM 0 HG3 GLU A 27 2.563 14.697 -25.585 1.00 2.05 H new ATOM 424 N GLU A 28 3.580 20.323 -26.737 1.00 1.60 N ATOM 425 CA GLU A 28 3.104 21.521 -27.496 1.00 1.73 C ATOM 426 C GLU A 28 3.915 21.689 -28.790 1.00 2.03 C ATOM 427 O GLU A 28 4.654 22.643 -28.954 1.00 2.17 O ATOM 428 CB GLU A 28 3.334 22.707 -26.548 1.00 1.47 C ATOM 429 CG GLU A 28 2.572 22.478 -25.237 1.00 1.40 C ATOM 430 CD GLU A 28 3.071 23.457 -24.171 1.00 1.45 C ATOM 431 OE1 GLU A 28 4.022 23.120 -23.486 1.00 1.52 O ATOM 432 OE2 GLU A 28 2.492 24.523 -24.054 1.00 1.67 O ATOM 0 H GLU A 28 4.274 20.519 -26.016 1.00 1.60 H new ATOM 0 HA GLU A 28 2.059 21.436 -27.793 1.00 1.73 H new ATOM 0 HB2 GLU A 28 4.399 22.821 -26.345 1.00 1.47 H new ATOM 0 HB3 GLU A 28 2.998 23.631 -27.018 1.00 1.47 H new ATOM 0 HG2 GLU A 28 1.503 22.615 -25.398 1.00 1.40 H new ATOM 0 HG3 GLU A 28 2.714 21.452 -24.897 1.00 1.40 H new ATOM 439 N MET A 29 3.780 20.766 -29.710 1.00 2.39 N ATOM 440 CA MET A 29 4.539 20.865 -30.997 1.00 2.82 C ATOM 441 C MET A 29 3.575 20.917 -32.195 1.00 3.34 C ATOM 442 O MET A 29 3.895 20.457 -33.276 1.00 3.96 O ATOM 443 CB MET A 29 5.396 19.596 -31.044 1.00 2.96 C ATOM 444 CG MET A 29 6.710 19.891 -31.772 1.00 3.33 C ATOM 445 SD MET A 29 7.264 18.404 -32.644 1.00 4.01 S ATOM 446 CE MET A 29 6.447 18.748 -34.222 1.00 4.61 C ATOM 0 H MET A 29 3.177 19.948 -29.626 1.00 2.39 H new ATOM 0 HA MET A 29 5.143 21.771 -31.050 1.00 2.82 H new ATOM 0 HB2 MET A 29 5.600 19.245 -30.032 1.00 2.96 H new ATOM 0 HB3 MET A 29 4.856 18.799 -31.555 1.00 2.96 H new ATOM 0 HG2 MET A 29 6.571 20.709 -32.479 1.00 3.33 H new ATOM 0 HG3 MET A 29 7.469 20.211 -31.059 1.00 3.33 H new ATOM 0 HE1 MET A 29 6.862 18.101 -34.995 1.00 4.61 H new ATOM 0 HE2 MET A 29 5.378 18.559 -34.127 1.00 4.61 H new ATOM 0 HE3 MET A 29 6.609 19.791 -34.496 1.00 4.61 H new ATOM 456 N ALA A 30 2.400 21.482 -32.007 1.00 3.33 N ATOM 457 CA ALA A 30 1.399 21.578 -33.121 1.00 4.02 C ATOM 458 C ALA A 30 1.056 20.180 -33.677 1.00 4.45 C ATOM 459 O ALA A 30 0.830 20.070 -34.874 1.00 5.10 O ATOM 460 CB ALA A 30 2.072 22.454 -34.188 1.00 4.53 C ATOM 461 OXT ALA A 30 1.014 19.245 -32.892 1.00 4.34 O ATOM 0 H ALA A 30 2.091 21.883 -31.121 1.00 3.33 H new ATOM 0 HA ALA A 30 0.454 22.006 -32.786 1.00 4.02 H new ATOM 0 HB1 ALA A 30 1.401 22.572 -35.038 1.00 4.53 H new ATOM 0 HB2 ALA A 30 2.298 23.433 -33.766 1.00 4.53 H new ATOM 0 HB3 ALA A 30 2.996 21.980 -34.518 1.00 4.53 H new TER 467 ALA A 30