USER MOD reduce.3.24.130724 H: found=0, std=0, add=236, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 237 hydrogens (5 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 8 SEP H2 : A 8 SEP N : A 7 VAL C :(H bumps) USER MOD Set 1.1: A 21 SER OG : rot 180:sc= 0.903 USER MOD Set 1.2: A 22 LYS NZ :NH3+ -179:sc= 1.7 (180deg=0.713) USER MOD Set 2.1: A 15 SER OG : rot -64:sc= 0.548 USER MOD Set 2.2: A 23 THR OG1 : rot -44:sc= 1.48 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -127:sc= 1.15 (180deg=-0.29) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 6 CYS SG : rot 180:sc= -0.625 USER MOD Single : A 9 SER OG : rot 180:sc= 0.39 USER MOD Single : A 10 TYR OH : rot 30:sc= -1.53 USER MOD Single : A 14 LYS NZ :NH3+ -170:sc= 1.18 (180deg=1.09) USER MOD Single : A 17 ASN : amide:sc= 0.112 K(o=0.11,f=-5.4!) USER MOD Single : A 18 LYS NZ :NH3+ -164:sc= 1.21 (180deg=0.922) USER MOD Single : A 24 CYS SG : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 166:sc= 1.98 (180deg=1.65) USER MOD Single : A 29 MET CE :methyl 163:sc= -0.0163 (180deg=-0.116) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 0.241 3.745 24.451 1.00 4.79 N ATOM 2 CA MET A 1 -0.321 3.620 23.068 1.00 4.27 C ATOM 3 C MET A 1 0.528 4.418 22.067 1.00 3.49 C ATOM 4 O MET A 1 1.372 5.205 22.451 1.00 3.60 O ATOM 5 CB MET A 1 -1.748 4.188 23.150 1.00 4.51 C ATOM 6 CG MET A 1 -1.711 5.671 23.543 1.00 4.33 C ATOM 7 SD MET A 1 -2.015 5.831 25.321 1.00 5.14 S ATOM 8 CE MET A 1 -1.841 7.629 25.421 1.00 5.32 C ATOM 0 H1 MET A 1 0.387 2.797 24.854 1.00 4.79 H new ATOM 0 H2 MET A 1 1.150 4.248 24.412 1.00 4.79 H new ATOM 0 H3 MET A 1 -0.423 4.277 25.049 1.00 4.79 H new ATOM 0 HA MET A 1 -0.321 2.586 22.723 1.00 4.27 H new ATOM 0 HB2 MET A 1 -2.248 4.072 22.189 1.00 4.51 H new ATOM 0 HB3 MET A 1 -2.329 3.626 23.881 1.00 4.51 H new ATOM 0 HG2 MET A 1 -0.743 6.102 23.288 1.00 4.33 H new ATOM 0 HG3 MET A 1 -2.464 6.226 22.983 1.00 4.33 H new ATOM 0 HE1 MET A 1 -1.992 7.952 26.451 1.00 5.32 H new ATOM 0 HE2 MET A 1 -0.842 7.917 25.093 1.00 5.32 H new ATOM 0 HE3 MET A 1 -2.584 8.103 24.779 1.00 5.32 H new ATOM 20 N ILE A 2 0.306 4.222 20.792 1.00 3.05 N ATOM 21 CA ILE A 2 1.099 4.972 19.762 1.00 2.54 C ATOM 22 C ILE A 2 0.314 6.196 19.270 1.00 2.03 C ATOM 23 O ILE A 2 -0.902 6.231 19.322 1.00 1.91 O ATOM 24 CB ILE A 2 1.337 3.981 18.610 1.00 2.74 C ATOM 25 CG1 ILE A 2 -0.005 3.492 18.045 1.00 2.98 C ATOM 26 CG2 ILE A 2 2.140 2.780 19.118 1.00 3.54 C ATOM 27 CD1 ILE A 2 0.002 3.627 16.521 1.00 3.46 C ATOM 0 H ILE A 2 -0.389 3.576 20.417 1.00 3.05 H new ATOM 0 HA ILE A 2 2.040 5.341 20.170 1.00 2.54 H new ATOM 0 HB ILE A 2 1.894 4.488 17.822 1.00 2.74 H new ATOM 0 HG12 ILE A 2 -0.173 2.453 18.328 1.00 2.98 H new ATOM 0 HG13 ILE A 2 -0.823 4.074 18.468 1.00 2.98 H new ATOM 0 HG21 ILE A 2 2.306 2.081 18.299 1.00 3.54 H new ATOM 0 HG22 ILE A 2 3.100 3.122 19.504 1.00 3.54 H new ATOM 0 HG23 ILE A 2 1.586 2.282 19.913 1.00 3.54 H new ATOM 0 HD11 ILE A 2 -0.951 3.280 16.121 1.00 3.46 H new ATOM 0 HD12 ILE A 2 0.151 4.672 16.249 1.00 3.46 H new ATOM 0 HD13 ILE A 2 0.811 3.025 16.106 1.00 3.46 H new ATOM 39 N SER A 3 1.003 7.201 18.788 1.00 2.23 N ATOM 40 CA SER A 3 0.302 8.427 18.290 1.00 2.25 C ATOM 41 C SER A 3 -0.007 8.296 16.788 1.00 1.87 C ATOM 42 O SER A 3 0.406 9.115 15.991 1.00 2.33 O ATOM 43 CB SER A 3 1.283 9.576 18.547 1.00 3.21 C ATOM 44 OG SER A 3 0.550 10.764 18.826 1.00 3.61 O ATOM 0 H SER A 3 2.020 7.226 18.718 1.00 2.23 H new ATOM 0 HA SER A 3 -0.653 8.589 18.790 1.00 2.25 H new ATOM 0 HB2 SER A 3 1.936 9.332 19.385 1.00 3.21 H new ATOM 0 HB3 SER A 3 1.923 9.725 17.677 1.00 3.21 H new ATOM 0 HG SER A 3 1.173 11.502 18.993 1.00 3.61 H new ATOM 50 N SER A 4 -0.736 7.264 16.409 1.00 1.19 N ATOM 51 CA SER A 4 -1.096 7.041 14.966 1.00 0.91 C ATOM 52 C SER A 4 0.150 6.713 14.137 1.00 1.48 C ATOM 53 O SER A 4 0.973 7.564 13.856 1.00 2.06 O ATOM 54 CB SER A 4 -1.743 8.335 14.467 1.00 1.27 C ATOM 55 OG SER A 4 -2.723 8.773 15.402 1.00 1.69 O ATOM 0 H SER A 4 -1.101 6.558 17.049 1.00 1.19 H new ATOM 0 HA SER A 4 -1.778 6.197 14.866 1.00 0.91 H new ATOM 0 HB2 SER A 4 -0.983 9.105 14.334 1.00 1.27 H new ATOM 0 HB3 SER A 4 -2.204 8.171 13.493 1.00 1.27 H new ATOM 0 HG SER A 4 -3.134 9.602 15.081 1.00 1.69 H new ATOM 61 N VAL A 5 0.282 5.479 13.740 1.00 1.67 N ATOM 62 CA VAL A 5 1.466 5.063 12.918 1.00 2.41 C ATOM 63 C VAL A 5 1.151 5.162 11.416 1.00 2.38 C ATOM 64 O VAL A 5 2.033 5.351 10.601 1.00 2.90 O ATOM 65 CB VAL A 5 1.753 3.612 13.331 1.00 2.95 C ATOM 66 CG1 VAL A 5 0.695 2.669 12.746 1.00 3.04 C ATOM 67 CG2 VAL A 5 3.135 3.200 12.817 1.00 3.77 C ATOM 0 H VAL A 5 -0.380 4.732 13.948 1.00 1.67 H new ATOM 0 HA VAL A 5 2.328 5.707 13.089 1.00 2.41 H new ATOM 0 HB VAL A 5 1.725 3.545 14.419 1.00 2.95 H new ATOM 0 HG11 VAL A 5 0.913 1.645 13.048 1.00 3.04 H new ATOM 0 HG12 VAL A 5 -0.290 2.954 13.115 1.00 3.04 H new ATOM 0 HG13 VAL A 5 0.709 2.737 11.658 1.00 3.04 H new ATOM 0 HG21 VAL A 5 3.340 2.170 13.110 1.00 3.77 H new ATOM 0 HG22 VAL A 5 3.158 3.280 11.730 1.00 3.77 H new ATOM 0 HG23 VAL A 5 3.893 3.856 13.245 1.00 3.77 H new ATOM 77 N CYS A 6 -0.099 5.036 11.052 1.00 1.90 N ATOM 78 CA CYS A 6 -0.482 5.125 9.612 1.00 1.99 C ATOM 79 C CYS A 6 -1.564 6.193 9.422 1.00 1.69 C ATOM 80 O CYS A 6 -2.599 6.165 10.061 1.00 1.82 O ATOM 81 CB CYS A 6 -1.025 3.740 9.253 1.00 2.55 C ATOM 82 SG CYS A 6 0.354 2.603 8.964 1.00 3.26 S ATOM 0 H CYS A 6 -0.875 4.874 11.694 1.00 1.90 H new ATOM 0 HA CYS A 6 0.359 5.405 8.978 1.00 1.99 H new ATOM 0 HB2 CYS A 6 -1.656 3.365 10.059 1.00 2.55 H new ATOM 0 HB3 CYS A 6 -1.650 3.803 8.362 1.00 2.55 H new ATOM 0 HG CYS A 6 -0.110 1.427 8.661 1.00 3.26 H new ATOM 88 N VAL A 7 -1.323 7.133 8.549 1.00 1.63 N ATOM 89 CA VAL A 7 -2.315 8.216 8.299 1.00 1.89 C ATOM 90 C VAL A 7 -2.393 8.506 6.791 1.00 2.07 C ATOM 91 O VAL A 7 -1.916 7.737 5.978 1.00 2.12 O ATOM 92 CB VAL A 7 -1.773 9.416 9.096 1.00 2.10 C ATOM 93 CG1 VAL A 7 -0.678 10.138 8.301 1.00 2.13 C ATOM 94 CG2 VAL A 7 -2.912 10.393 9.404 1.00 2.70 C ATOM 0 H VAL A 7 -0.471 7.197 7.992 1.00 1.63 H new ATOM 0 HA VAL A 7 -3.329 7.963 8.608 1.00 1.89 H new ATOM 0 HB VAL A 7 -1.346 9.048 10.029 1.00 2.10 H new ATOM 0 HG11 VAL A 7 -0.306 10.984 8.879 1.00 2.13 H new ATOM 0 HG12 VAL A 7 0.141 9.447 8.100 1.00 2.13 H new ATOM 0 HG13 VAL A 7 -1.090 10.497 7.358 1.00 2.13 H new ATOM 0 HG21 VAL A 7 -2.522 11.240 9.968 1.00 2.70 H new ATOM 0 HG22 VAL A 7 -3.349 10.749 8.471 1.00 2.70 H new ATOM 0 HG23 VAL A 7 -3.677 9.886 9.992 1.00 2.70 H new HETATM 104 N SEP A 8 -2.992 9.607 6.419 1.00 2.39 N HETATM 105 CA SEP A 8 -3.111 9.959 4.965 1.00 2.69 C HETATM 106 CB SEP A 8 -3.694 11.374 4.941 1.00 3.20 C HETATM 107 OG SEP A 8 -5.125 11.299 4.940 1.00 3.58 O HETATM 108 C SEP A 8 -1.738 9.932 4.283 1.00 2.45 C HETATM 109 O SEP A 8 -1.572 9.333 3.238 1.00 2.42 O HETATM 110 P SEP A 8 -5.948 11.329 3.555 1.00 4.22 P HETATM 111 O1P SEP A 8 -5.366 10.314 2.649 1.00 4.21 O HETATM 112 O2P SEP A 8 -7.392 11.294 3.875 1.00 5.06 O HETATM 113 O3P SEP A 8 -5.598 12.785 2.970 1.00 4.63 O HETATM 0 HB3 SEP A 8 -3.349 11.936 5.809 1.00 3.20 H new HETATM 0 HB2 SEP A 8 -3.346 11.908 4.057 1.00 3.20 H new HETATM 0 HA SEP A 8 -3.739 9.248 4.428 1.00 2.69 H new HETATM 0 H SEP A 8 -3.281 10.277 7.131 1.00 2.39 H new ATOM 119 N SER A 9 -0.758 10.575 4.874 1.00 2.37 N ATOM 120 CA SER A 9 0.617 10.602 4.282 1.00 2.19 C ATOM 121 C SER A 9 0.581 11.140 2.847 1.00 2.29 C ATOM 122 O SER A 9 -0.279 11.920 2.480 1.00 2.58 O ATOM 123 CB SER A 9 1.091 9.143 4.298 1.00 1.90 C ATOM 124 OG SER A 9 2.493 9.101 4.061 1.00 1.81 O ATOM 0 H SER A 9 -0.854 11.087 5.751 1.00 2.37 H new ATOM 0 HA SER A 9 1.286 11.255 4.842 1.00 2.19 H new ATOM 0 HB2 SER A 9 0.859 8.684 5.259 1.00 1.90 H new ATOM 0 HB3 SER A 9 0.564 8.569 3.535 1.00 1.90 H new ATOM 0 HG SER A 9 2.799 8.170 4.072 1.00 1.81 H new ATOM 130 N TYR A 10 1.518 10.722 2.045 1.00 2.08 N ATOM 131 CA TYR A 10 1.579 11.177 0.619 1.00 2.13 C ATOM 132 C TYR A 10 0.371 10.651 -0.187 1.00 2.19 C ATOM 133 O TYR A 10 -0.574 10.120 0.368 1.00 2.30 O ATOM 134 CB TYR A 10 2.905 10.609 0.081 1.00 1.84 C ATOM 135 CG TYR A 10 2.922 9.087 0.085 1.00 1.54 C ATOM 136 CD1 TYR A 10 1.866 8.339 0.633 1.00 1.58 C ATOM 137 CD2 TYR A 10 4.016 8.427 -0.479 1.00 1.32 C ATOM 138 CE1 TYR A 10 1.914 6.943 0.613 1.00 1.42 C ATOM 139 CE2 TYR A 10 4.061 7.031 -0.500 1.00 1.11 C ATOM 140 CZ TYR A 10 3.010 6.289 0.045 1.00 1.18 C ATOM 141 OH TYR A 10 3.052 4.912 0.020 1.00 1.17 O ATOM 0 H TYR A 10 2.258 10.074 2.316 1.00 2.08 H new ATOM 0 HA TYR A 10 1.538 12.263 0.533 1.00 2.13 H new ATOM 0 HB2 TYR A 10 3.067 10.970 -0.935 1.00 1.84 H new ATOM 0 HB3 TYR A 10 3.731 10.982 0.687 1.00 1.84 H new ATOM 0 HD1 TYR A 10 1.017 8.844 1.070 1.00 1.58 H new ATOM 0 HD2 TYR A 10 4.830 8.998 -0.900 1.00 1.32 H new ATOM 0 HE1 TYR A 10 1.103 6.369 1.037 1.00 1.42 H new ATOM 0 HE2 TYR A 10 4.909 6.525 -0.938 1.00 1.11 H new ATOM 0 HH TYR A 10 2.140 4.558 -0.028 1.00 1.17 H new ATOM 151 N ARG A 11 0.391 10.799 -1.491 1.00 2.20 N ATOM 152 CA ARG A 11 -0.760 10.313 -2.319 1.00 2.36 C ATOM 153 C ARG A 11 -0.776 8.778 -2.428 1.00 2.17 C ATOM 154 O ARG A 11 -1.769 8.189 -2.808 1.00 2.35 O ATOM 155 CB ARG A 11 -0.568 10.974 -3.694 1.00 2.45 C ATOM 156 CG ARG A 11 0.459 10.196 -4.531 1.00 2.22 C ATOM 157 CD ARG A 11 -0.269 9.230 -5.474 1.00 2.43 C ATOM 158 NE ARG A 11 -0.729 10.073 -6.617 1.00 2.57 N ATOM 159 CZ ARG A 11 -1.993 10.361 -6.754 1.00 2.76 C ATOM 160 NH1 ARG A 11 -2.821 9.459 -7.198 1.00 3.10 N ATOM 161 NH2 ARG A 11 -2.425 11.550 -6.446 1.00 3.07 N ATOM 0 H ARG A 11 1.150 11.233 -2.016 1.00 2.20 H new ATOM 0 HA ARG A 11 -1.718 10.577 -1.871 1.00 2.36 H new ATOM 0 HB2 ARG A 11 -1.521 11.011 -4.221 1.00 2.45 H new ATOM 0 HB3 ARG A 11 -0.234 12.004 -3.565 1.00 2.45 H new ATOM 0 HG2 ARG A 11 1.073 10.889 -5.107 1.00 2.22 H new ATOM 0 HG3 ARG A 11 1.132 9.642 -3.876 1.00 2.22 H new ATOM 0 HD2 ARG A 11 0.395 8.435 -5.813 1.00 2.43 H new ATOM 0 HD3 ARG A 11 -1.111 8.751 -4.974 1.00 2.43 H new ATOM 0 HE ARG A 11 -0.052 10.425 -7.293 1.00 2.57 H new ATOM 0 HH11 ARG A 11 -2.480 8.528 -7.438 1.00 3.10 H new ATOM 0 HH12 ARG A 11 -3.810 9.684 -7.305 1.00 3.10 H new ATOM 0 HH21 ARG A 11 -1.775 12.255 -6.098 1.00 3.07 H new ATOM 0 HH22 ARG A 11 -3.414 11.777 -6.553 1.00 3.07 H new ATOM 175 N GLY A 12 0.312 8.133 -2.103 1.00 1.89 N ATOM 176 CA GLY A 12 0.371 6.640 -2.187 1.00 1.78 C ATOM 177 C GLY A 12 1.492 6.227 -3.142 1.00 1.47 C ATOM 178 O GLY A 12 1.456 5.166 -3.738 1.00 1.45 O ATOM 0 H GLY A 12 1.171 8.578 -1.780 1.00 1.89 H new ATOM 0 HA2 GLY A 12 0.546 6.216 -1.198 1.00 1.78 H new ATOM 0 HA3 GLY A 12 -0.583 6.247 -2.538 1.00 1.78 H new ATOM 182 N ARG A 13 2.482 7.068 -3.297 1.00 1.34 N ATOM 183 CA ARG A 13 3.608 6.759 -4.219 1.00 1.09 C ATOM 184 C ARG A 13 4.745 6.022 -3.488 1.00 0.80 C ATOM 185 O ARG A 13 5.879 6.469 -3.459 1.00 0.79 O ATOM 186 CB ARG A 13 4.055 8.134 -4.737 1.00 1.31 C ATOM 187 CG ARG A 13 4.568 9.009 -3.586 1.00 1.38 C ATOM 188 CD ARG A 13 5.841 9.738 -4.022 1.00 1.54 C ATOM 189 NE ARG A 13 6.942 8.767 -3.762 1.00 1.18 N ATOM 190 CZ ARG A 13 8.175 9.177 -3.690 1.00 1.29 C ATOM 191 NH1 ARG A 13 8.576 9.840 -2.645 1.00 1.79 N ATOM 192 NH2 ARG A 13 9.001 8.921 -4.662 1.00 1.16 N ATOM 0 H ARG A 13 2.556 7.965 -2.817 1.00 1.34 H new ATOM 0 HA ARG A 13 3.316 6.091 -5.029 1.00 1.09 H new ATOM 0 HB2 ARG A 13 4.840 8.009 -5.483 1.00 1.31 H new ATOM 0 HB3 ARG A 13 3.220 8.630 -5.233 1.00 1.31 H new ATOM 0 HG2 ARG A 13 3.804 9.731 -3.297 1.00 1.38 H new ATOM 0 HG3 ARG A 13 4.772 8.393 -2.710 1.00 1.38 H new ATOM 0 HD2 ARG A 13 5.798 10.015 -5.075 1.00 1.54 H new ATOM 0 HD3 ARG A 13 5.983 10.659 -3.456 1.00 1.54 H new ATOM 0 HE ARG A 13 6.728 7.777 -3.640 1.00 1.18 H new ATOM 0 HH11 ARG A 13 7.925 10.037 -1.885 1.00 1.79 H new ATOM 0 HH12 ARG A 13 9.542 10.163 -2.585 1.00 1.79 H new ATOM 0 HH21 ARG A 13 8.682 8.400 -5.479 1.00 1.16 H new ATOM 0 HH22 ARG A 13 9.968 9.242 -4.607 1.00 1.16 H new ATOM 206 N LYS A 14 4.448 4.884 -2.910 1.00 0.80 N ATOM 207 CA LYS A 14 5.502 4.093 -2.187 1.00 0.77 C ATOM 208 C LYS A 14 6.500 3.476 -3.185 1.00 0.78 C ATOM 209 O LYS A 14 6.625 2.269 -3.296 1.00 0.99 O ATOM 210 CB LYS A 14 4.772 2.986 -1.385 1.00 1.03 C ATOM 211 CG LYS A 14 3.502 2.470 -2.095 1.00 1.24 C ATOM 212 CD LYS A 14 3.817 2.055 -3.538 1.00 1.25 C ATOM 213 CE LYS A 14 2.518 1.683 -4.259 1.00 1.64 C ATOM 214 NZ LYS A 14 2.081 2.933 -4.951 1.00 1.68 N ATOM 0 H LYS A 14 3.518 4.464 -2.906 1.00 0.80 H new ATOM 0 HA LYS A 14 6.075 4.736 -1.519 1.00 0.77 H new ATOM 0 HB2 LYS A 14 5.455 2.152 -1.221 1.00 1.03 H new ATOM 0 HB3 LYS A 14 4.501 3.374 -0.403 1.00 1.03 H new ATOM 0 HG2 LYS A 14 3.094 1.620 -1.548 1.00 1.24 H new ATOM 0 HG3 LYS A 14 2.738 3.247 -2.094 1.00 1.24 H new ATOM 0 HD2 LYS A 14 4.315 2.871 -4.062 1.00 1.25 H new ATOM 0 HD3 LYS A 14 4.503 1.208 -3.542 1.00 1.25 H new ATOM 0 HE2 LYS A 14 2.681 0.875 -4.972 1.00 1.64 H new ATOM 0 HE3 LYS A 14 1.761 1.338 -3.554 1.00 1.64 H new ATOM 0 HZ1 LYS A 14 1.118 2.805 -5.323 1.00 1.68 H new ATOM 0 HZ2 LYS A 14 2.089 3.724 -4.276 1.00 1.68 H new ATOM 0 HZ3 LYS A 14 2.731 3.141 -5.736 1.00 1.68 H new ATOM 228 N SER A 15 7.214 4.303 -3.907 1.00 0.68 N ATOM 229 CA SER A 15 8.209 3.785 -4.898 1.00 0.78 C ATOM 230 C SER A 15 9.503 3.366 -4.183 1.00 0.78 C ATOM 231 O SER A 15 10.527 4.013 -4.295 1.00 0.92 O ATOM 232 CB SER A 15 8.467 4.954 -5.854 1.00 0.86 C ATOM 233 OG SER A 15 8.715 4.445 -7.157 1.00 0.99 O ATOM 0 H SER A 15 7.151 5.320 -3.853 1.00 0.68 H new ATOM 0 HA SER A 15 7.845 2.905 -5.428 1.00 0.78 H new ATOM 0 HB2 SER A 15 7.607 5.623 -5.870 1.00 0.86 H new ATOM 0 HB3 SER A 15 9.320 5.539 -5.510 1.00 0.86 H new ATOM 0 HG SER A 15 9.538 3.913 -7.149 1.00 0.99 H new ATOM 239 N GLY A 16 9.454 2.286 -3.447 1.00 0.93 N ATOM 240 CA GLY A 16 10.667 1.810 -2.715 1.00 0.96 C ATOM 241 C GLY A 16 10.255 0.773 -1.668 1.00 0.95 C ATOM 242 O GLY A 16 10.448 0.963 -0.483 1.00 1.02 O ATOM 0 H GLY A 16 8.622 1.710 -3.321 1.00 0.93 H new ATOM 0 HA2 GLY A 16 11.379 1.373 -3.415 1.00 0.96 H new ATOM 0 HA3 GLY A 16 11.168 2.650 -2.233 1.00 0.96 H new ATOM 246 N ASN A 17 9.682 -0.323 -2.101 1.00 0.92 N ATOM 247 CA ASN A 17 9.244 -1.382 -1.140 1.00 0.96 C ATOM 248 C ASN A 17 9.346 -2.770 -1.793 1.00 1.00 C ATOM 249 O ASN A 17 9.908 -2.921 -2.863 1.00 1.06 O ATOM 250 CB ASN A 17 7.786 -1.033 -0.823 1.00 1.03 C ATOM 251 CG ASN A 17 7.429 -1.533 0.577 1.00 1.13 C ATOM 252 OD1 ASN A 17 6.906 -2.616 0.731 1.00 1.23 O ATOM 253 ND2 ASN A 17 7.696 -0.787 1.611 1.00 1.34 N ATOM 0 H ASN A 17 9.498 -0.530 -3.083 1.00 0.92 H new ATOM 0 HA ASN A 17 9.862 -1.416 -0.243 1.00 0.96 H new ATOM 0 HB2 ASN A 17 7.639 0.045 -0.883 1.00 1.03 H new ATOM 0 HB3 ASN A 17 7.125 -1.487 -1.561 1.00 1.03 H new ATOM 0 HD21 ASN A 17 7.465 -1.114 2.549 1.00 1.34 H new ATOM 0 HD22 ASN A 17 8.136 0.124 1.482 1.00 1.34 H new ATOM 260 N LYS A 18 8.810 -3.786 -1.159 1.00 1.05 N ATOM 261 CA LYS A 18 8.876 -5.162 -1.746 1.00 1.18 C ATOM 262 C LYS A 18 8.027 -5.253 -3.028 1.00 1.24 C ATOM 263 O LYS A 18 8.409 -5.942 -3.960 1.00 1.45 O ATOM 264 CB LYS A 18 8.325 -6.097 -0.663 1.00 1.22 C ATOM 265 CG LYS A 18 9.336 -7.213 -0.392 1.00 1.36 C ATOM 266 CD LYS A 18 9.229 -8.282 -1.488 1.00 1.56 C ATOM 267 CE LYS A 18 10.409 -8.150 -2.458 1.00 1.72 C ATOM 268 NZ LYS A 18 9.796 -8.121 -3.818 1.00 1.83 N ATOM 0 H LYS A 18 8.330 -3.722 -0.261 1.00 1.05 H new ATOM 0 HA LYS A 18 9.894 -5.429 -2.030 1.00 1.18 H new ATOM 0 HB2 LYS A 18 8.131 -5.537 0.252 1.00 1.22 H new ATOM 0 HB3 LYS A 18 7.374 -6.523 -0.984 1.00 1.22 H new ATOM 0 HG2 LYS A 18 10.346 -6.804 -0.366 1.00 1.36 H new ATOM 0 HG3 LYS A 18 9.148 -7.659 0.585 1.00 1.36 H new ATOM 0 HD2 LYS A 18 9.224 -9.276 -1.040 1.00 1.56 H new ATOM 0 HD3 LYS A 18 8.288 -8.170 -2.027 1.00 1.56 H new ATOM 0 HE2 LYS A 18 10.979 -7.241 -2.263 1.00 1.72 H new ATOM 0 HE3 LYS A 18 11.099 -8.987 -2.355 1.00 1.72 H new ATOM 0 HZ1 LYS A 18 10.529 -8.304 -4.533 1.00 1.83 H new ATOM 0 HZ2 LYS A 18 9.059 -8.852 -3.882 1.00 1.83 H new ATOM 0 HZ3 LYS A 18 9.373 -7.186 -3.988 1.00 1.83 H new ATOM 282 N PRO A 19 6.909 -4.555 -3.045 1.00 1.16 N ATOM 283 CA PRO A 19 6.063 -4.601 -4.264 1.00 1.32 C ATOM 284 C PRO A 19 5.976 -3.206 -4.911 1.00 1.25 C ATOM 285 O PRO A 19 5.026 -2.477 -4.692 1.00 1.26 O ATOM 286 CB PRO A 19 4.703 -5.052 -3.739 1.00 1.46 C ATOM 287 CG PRO A 19 4.665 -4.644 -2.297 1.00 1.33 C ATOM 288 CD PRO A 19 6.066 -4.266 -1.873 1.00 1.15 C ATOM 0 HA PRO A 19 6.454 -5.265 -5.035 1.00 1.32 H new ATOM 0 HB2 PRO A 19 3.893 -4.584 -4.299 1.00 1.46 H new ATOM 0 HB3 PRO A 19 4.582 -6.130 -3.843 1.00 1.46 H new ATOM 0 HG2 PRO A 19 3.986 -3.802 -2.158 1.00 1.33 H new ATOM 0 HG3 PRO A 19 4.289 -5.461 -1.681 1.00 1.33 H new ATOM 0 HD2 PRO A 19 6.124 -3.214 -1.595 1.00 1.15 H new ATOM 0 HD3 PRO A 19 6.385 -4.843 -1.005 1.00 1.15 H new ATOM 296 N PRO A 20 6.980 -2.881 -5.694 1.00 1.25 N ATOM 297 CA PRO A 20 6.969 -1.546 -6.360 1.00 1.21 C ATOM 298 C PRO A 20 6.245 -1.614 -7.714 1.00 1.35 C ATOM 299 O PRO A 20 5.550 -0.691 -8.090 1.00 1.35 O ATOM 300 CB PRO A 20 8.447 -1.211 -6.548 1.00 1.21 C ATOM 301 CG PRO A 20 9.139 -2.531 -6.572 1.00 1.33 C ATOM 302 CD PRO A 20 8.334 -3.464 -5.708 1.00 1.31 C ATOM 0 HA PRO A 20 6.441 -0.792 -5.776 1.00 1.21 H new ATOM 0 HB2 PRO A 20 8.613 -0.661 -7.474 1.00 1.21 H new ATOM 0 HB3 PRO A 20 8.817 -0.586 -5.735 1.00 1.21 H new ATOM 0 HG2 PRO A 20 9.208 -2.912 -7.591 1.00 1.33 H new ATOM 0 HG3 PRO A 20 10.158 -2.439 -6.196 1.00 1.33 H new ATOM 0 HD2 PRO A 20 8.326 -4.475 -6.116 1.00 1.31 H new ATOM 0 HD3 PRO A 20 8.748 -3.529 -4.702 1.00 1.31 H new ATOM 310 N SER A 21 6.411 -2.700 -8.446 1.00 1.56 N ATOM 311 CA SER A 21 5.748 -2.858 -9.789 1.00 1.76 C ATOM 312 C SER A 21 6.326 -1.867 -10.813 1.00 1.74 C ATOM 313 O SER A 21 6.861 -2.267 -11.830 1.00 1.99 O ATOM 314 CB SER A 21 4.255 -2.599 -9.560 1.00 1.81 C ATOM 315 OG SER A 21 3.518 -3.087 -10.677 1.00 2.08 O ATOM 0 H SER A 21 6.986 -3.494 -8.164 1.00 1.56 H new ATOM 0 HA SER A 21 5.920 -3.854 -10.196 1.00 1.76 H new ATOM 0 HB2 SER A 21 3.924 -3.093 -8.647 1.00 1.81 H new ATOM 0 HB3 SER A 21 4.075 -1.532 -9.428 1.00 1.81 H new ATOM 0 HG SER A 21 2.562 -2.925 -10.534 1.00 2.08 H new ATOM 321 N LYS A 22 6.217 -0.587 -10.557 1.00 1.54 N ATOM 322 CA LYS A 22 6.755 0.432 -11.510 1.00 1.62 C ATOM 323 C LYS A 22 7.406 1.582 -10.728 1.00 1.33 C ATOM 324 O LYS A 22 6.828 2.640 -10.559 1.00 1.34 O ATOM 325 CB LYS A 22 5.536 0.926 -12.298 1.00 1.86 C ATOM 326 CG LYS A 22 5.215 -0.058 -13.427 1.00 2.19 C ATOM 327 CD LYS A 22 3.929 -0.820 -13.092 1.00 2.22 C ATOM 328 CE LYS A 22 3.868 -2.117 -13.907 1.00 2.49 C ATOM 329 NZ LYS A 22 4.473 -3.161 -13.028 1.00 2.40 N ATOM 0 H LYS A 22 5.775 -0.202 -9.722 1.00 1.54 H new ATOM 0 HA LYS A 22 7.519 0.024 -12.172 1.00 1.62 H new ATOM 0 HB2 LYS A 22 4.677 1.024 -11.634 1.00 1.86 H new ATOM 0 HB3 LYS A 22 5.735 1.915 -12.711 1.00 1.86 H new ATOM 0 HG2 LYS A 22 5.097 0.478 -14.369 1.00 2.19 H new ATOM 0 HG3 LYS A 22 6.040 -0.757 -13.560 1.00 2.19 H new ATOM 0 HD2 LYS A 22 3.897 -1.047 -12.026 1.00 2.22 H new ATOM 0 HD3 LYS A 22 3.060 -0.200 -13.312 1.00 2.22 H new ATOM 0 HE2 LYS A 22 2.840 -2.370 -14.168 1.00 2.49 H new ATOM 0 HE3 LYS A 22 4.420 -2.021 -14.842 1.00 2.49 H new ATOM 0 HZ1 LYS A 22 4.481 -4.073 -13.527 1.00 2.40 H new ATOM 0 HZ2 LYS A 22 5.448 -2.890 -12.787 1.00 2.40 H new ATOM 0 HZ3 LYS A 22 3.913 -3.248 -12.156 1.00 2.40 H new ATOM 343 N THR A 23 8.607 1.378 -10.245 1.00 1.22 N ATOM 344 CA THR A 23 9.303 2.454 -9.465 1.00 1.01 C ATOM 345 C THR A 23 10.279 3.236 -10.361 1.00 1.31 C ATOM 346 O THR A 23 11.374 3.579 -9.953 1.00 1.34 O ATOM 347 CB THR A 23 10.050 1.721 -8.340 1.00 1.00 C ATOM 348 OG1 THR A 23 10.630 2.676 -7.460 1.00 0.87 O ATOM 349 CG2 THR A 23 11.151 0.829 -8.928 1.00 1.50 C ATOM 0 H THR A 23 9.137 0.514 -10.356 1.00 1.22 H new ATOM 0 HA THR A 23 8.601 3.188 -9.069 1.00 1.01 H new ATOM 0 HB THR A 23 9.345 1.096 -7.792 1.00 1.00 H new ATOM 0 HG1 THR A 23 11.056 3.387 -7.983 1.00 0.87 H new ATOM 0 HG21 THR A 23 11.673 0.315 -8.121 1.00 1.50 H new ATOM 0 HG22 THR A 23 10.705 0.094 -9.597 1.00 1.50 H new ATOM 0 HG23 THR A 23 11.859 1.444 -9.484 1.00 1.50 H new ATOM 357 N CYS A 24 9.884 3.527 -11.574 1.00 1.66 N ATOM 358 CA CYS A 24 10.778 4.294 -12.498 1.00 2.06 C ATOM 359 C CYS A 24 10.650 5.802 -12.237 1.00 2.10 C ATOM 360 O CYS A 24 11.606 6.542 -12.376 1.00 2.54 O ATOM 361 CB CYS A 24 10.289 3.948 -13.908 1.00 2.49 C ATOM 362 SG CYS A 24 10.916 2.317 -14.381 1.00 2.68 S ATOM 0 H CYS A 24 8.979 3.267 -11.967 1.00 1.66 H new ATOM 0 HA CYS A 24 11.828 4.038 -12.358 1.00 2.06 H new ATOM 0 HB2 CYS A 24 9.199 3.953 -13.938 1.00 2.49 H new ATOM 0 HB3 CYS A 24 10.631 4.701 -14.618 1.00 2.49 H new ATOM 0 HG CYS A 24 10.499 2.022 -15.577 1.00 2.68 H new ATOM 368 N LEU A 25 9.481 6.259 -11.856 1.00 1.81 N ATOM 369 CA LEU A 25 9.294 7.718 -11.580 1.00 2.05 C ATOM 370 C LEU A 25 9.508 8.016 -10.088 1.00 2.10 C ATOM 371 O LEU A 25 9.067 7.277 -9.225 1.00 2.54 O ATOM 372 CB LEU A 25 7.853 8.039 -12.012 1.00 1.95 C ATOM 373 CG LEU A 25 6.846 7.314 -11.109 1.00 1.58 C ATOM 374 CD1 LEU A 25 6.229 8.308 -10.125 1.00 2.54 C ATOM 375 CD2 LEU A 25 5.737 6.705 -11.971 1.00 1.73 C ATOM 0 H LEU A 25 8.649 5.684 -11.724 1.00 1.81 H new ATOM 0 HA LEU A 25 10.014 8.331 -12.122 1.00 2.05 H new ATOM 0 HB2 LEU A 25 7.684 9.115 -11.964 1.00 1.95 H new ATOM 0 HB3 LEU A 25 7.703 7.738 -13.049 1.00 1.95 H new ATOM 0 HG LEU A 25 7.359 6.526 -10.557 1.00 1.58 H new ATOM 0 HD11 LEU A 25 5.514 7.790 -9.485 1.00 2.54 H new ATOM 0 HD12 LEU A 25 7.015 8.747 -9.510 1.00 2.54 H new ATOM 0 HD13 LEU A 25 5.717 9.096 -10.677 1.00 2.54 H new ATOM 0 HD21 LEU A 25 5.021 6.189 -11.331 1.00 1.73 H new ATOM 0 HD22 LEU A 25 5.228 7.496 -12.522 1.00 1.73 H new ATOM 0 HD23 LEU A 25 6.172 5.995 -12.675 1.00 1.73 H new ATOM 387 N LYS A 26 10.190 9.090 -9.782 1.00 1.84 N ATOM 388 CA LYS A 26 10.448 9.448 -8.353 1.00 2.02 C ATOM 389 C LYS A 26 10.162 10.939 -8.120 1.00 1.75 C ATOM 390 O LYS A 26 9.486 11.579 -8.903 1.00 1.75 O ATOM 391 CB LYS A 26 11.937 9.142 -8.136 1.00 2.35 C ATOM 392 CG LYS A 26 12.186 7.634 -8.262 1.00 2.72 C ATOM 393 CD LYS A 26 12.740 7.316 -9.656 1.00 2.87 C ATOM 394 CE LYS A 26 14.146 7.905 -9.801 1.00 3.38 C ATOM 395 NZ LYS A 26 14.143 8.607 -11.118 1.00 3.14 N ATOM 0 H LYS A 26 10.582 9.739 -10.465 1.00 1.84 H new ATOM 0 HA LYS A 26 9.812 8.894 -7.663 1.00 2.02 H new ATOM 0 HB2 LYS A 26 12.538 9.681 -8.869 1.00 2.35 H new ATOM 0 HB3 LYS A 26 12.248 9.489 -7.151 1.00 2.35 H new ATOM 0 HG2 LYS A 26 12.890 7.307 -7.497 1.00 2.72 H new ATOM 0 HG3 LYS A 26 11.258 7.087 -8.096 1.00 2.72 H new ATOM 0 HD2 LYS A 26 12.770 6.237 -9.808 1.00 2.87 H new ATOM 0 HD3 LYS A 26 12.082 7.728 -10.422 1.00 2.87 H new ATOM 0 HE2 LYS A 26 14.369 8.595 -8.988 1.00 3.38 H new ATOM 0 HE3 LYS A 26 14.905 7.123 -9.773 1.00 3.38 H new ATOM 0 HZ1 LYS A 26 14.976 9.227 -11.183 1.00 3.14 H new ATOM 0 HZ2 LYS A 26 14.173 7.906 -11.885 1.00 3.14 H new ATOM 0 HZ3 LYS A 26 13.278 9.178 -11.205 1.00 3.14 H new ATOM 409 N GLU A 27 10.679 11.497 -7.053 1.00 1.70 N ATOM 410 CA GLU A 27 10.448 12.952 -6.770 1.00 1.64 C ATOM 411 C GLU A 27 11.613 13.804 -7.311 1.00 1.53 C ATOM 412 O GLU A 27 11.929 14.851 -6.775 1.00 1.70 O ATOM 413 CB GLU A 27 10.343 13.063 -5.239 1.00 1.87 C ATOM 414 CG GLU A 27 11.620 12.533 -4.570 1.00 1.88 C ATOM 415 CD GLU A 27 11.341 11.164 -3.948 1.00 2.16 C ATOM 416 OE1 GLU A 27 11.481 10.175 -4.650 1.00 2.21 O ATOM 417 OE2 GLU A 27 10.977 11.124 -2.784 1.00 2.44 O ATOM 0 H GLU A 27 11.252 11.009 -6.364 1.00 1.70 H new ATOM 0 HA GLU A 27 9.546 13.322 -7.258 1.00 1.64 H new ATOM 0 HB2 GLU A 27 10.182 14.103 -4.955 1.00 1.87 H new ATOM 0 HB3 GLU A 27 9.480 12.498 -4.886 1.00 1.87 H new ATOM 0 HG2 GLU A 27 12.422 12.454 -5.304 1.00 1.88 H new ATOM 0 HG3 GLU A 27 11.958 13.230 -3.803 1.00 1.88 H new ATOM 424 N GLU A 28 12.241 13.365 -8.376 1.00 1.60 N ATOM 425 CA GLU A 28 13.375 14.139 -8.970 1.00 1.80 C ATOM 426 C GLU A 28 13.040 14.515 -10.427 1.00 2.03 C ATOM 427 O GLU A 28 11.900 14.790 -10.751 1.00 2.13 O ATOM 428 CB GLU A 28 14.582 13.185 -8.891 1.00 2.10 C ATOM 429 CG GLU A 28 14.332 11.936 -9.755 1.00 2.28 C ATOM 430 CD GLU A 28 15.539 11.665 -10.662 1.00 2.63 C ATOM 431 OE1 GLU A 28 15.989 12.590 -11.320 1.00 2.76 O ATOM 432 OE2 GLU A 28 15.983 10.530 -10.694 1.00 2.90 O ATOM 0 H GLU A 28 12.014 12.497 -8.862 1.00 1.60 H new ATOM 0 HA GLU A 28 13.576 15.075 -8.449 1.00 1.80 H new ATOM 0 HB2 GLU A 28 15.482 13.697 -9.231 1.00 2.10 H new ATOM 0 HB3 GLU A 28 14.755 12.891 -7.856 1.00 2.10 H new ATOM 0 HG2 GLU A 28 14.149 11.073 -9.115 1.00 2.28 H new ATOM 0 HG3 GLU A 28 13.438 12.078 -10.361 1.00 2.28 H new ATOM 439 N MET A 29 14.011 14.518 -11.309 1.00 2.38 N ATOM 440 CA MET A 29 13.730 14.861 -12.739 1.00 2.72 C ATOM 441 C MET A 29 13.478 13.579 -13.557 1.00 3.03 C ATOM 442 O MET A 29 13.794 13.505 -14.730 1.00 3.52 O ATOM 443 CB MET A 29 14.994 15.579 -13.226 1.00 3.14 C ATOM 444 CG MET A 29 14.660 16.440 -14.447 1.00 3.45 C ATOM 445 SD MET A 29 16.154 16.677 -15.443 1.00 4.02 S ATOM 446 CE MET A 29 16.102 15.091 -16.313 1.00 4.91 C ATOM 0 H MET A 29 14.985 14.298 -11.101 1.00 2.38 H new ATOM 0 HA MET A 29 12.841 15.482 -12.851 1.00 2.72 H new ATOM 0 HB2 MET A 29 15.400 16.202 -12.429 1.00 3.14 H new ATOM 0 HB3 MET A 29 15.762 14.850 -13.482 1.00 3.14 H new ATOM 0 HG2 MET A 29 13.884 15.959 -15.043 1.00 3.45 H new ATOM 0 HG3 MET A 29 14.265 17.405 -14.128 1.00 3.45 H new ATOM 0 HE1 MET A 29 16.747 15.136 -17.190 1.00 4.91 H new ATOM 0 HE2 MET A 29 16.448 14.300 -15.648 1.00 4.91 H new ATOM 0 HE3 MET A 29 15.079 14.881 -16.625 1.00 4.91 H new ATOM 456 N ALA A 30 12.904 12.569 -12.940 1.00 2.87 N ATOM 457 CA ALA A 30 12.622 11.291 -13.663 1.00 3.31 C ATOM 458 C ALA A 30 11.661 10.419 -12.840 1.00 3.19 C ATOM 459 O ALA A 30 10.603 10.097 -13.353 1.00 3.51 O ATOM 460 CB ALA A 30 13.985 10.606 -13.808 1.00 3.65 C ATOM 461 OXT ALA A 30 11.999 10.091 -11.710 1.00 3.07 O ATOM 0 H ALA A 30 12.619 12.579 -11.961 1.00 2.87 H new ATOM 0 HA ALA A 30 12.148 11.458 -14.630 1.00 3.31 H new ATOM 0 HB1 ALA A 30 13.862 9.658 -14.331 1.00 3.65 H new ATOM 0 HB2 ALA A 30 14.657 11.249 -14.377 1.00 3.65 H new ATOM 0 HB3 ALA A 30 14.407 10.423 -12.820 1.00 3.65 H new TER 467 ALA A 30