USER MOD reduce.3.24.130724 H: found=0, std=0, add=235, rem=0, adj=16 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 21 SER OG : rot -164:sc= 0.974 USER MOD Set 1.2: A 22 LYS NZ :NH3+ -161:sc= 1.81 (180deg=1.03) USER MOD Set 2.1: A 18 LYS NZ :NH3+ -146:sc= 2.13 (180deg=-1.26) USER MOD Set 2.2: A 23 THR OG1 : rot 95:sc= 1.6 USER MOD Set 3.1: A 14 LYS NZ :NH3+ 167:sc= 2.17 (180deg=0.876) USER MOD Set 3.2: A 17 ASN : amide:sc= 1.03 K(o=3.2,f=-14!) USER MOD Single : A 1 MET CE :methyl -165:sc= -0.0054 (180deg=-0.159) USER MOD Single : A 1 MET N :NH3+ -112:sc= 0.0274 (180deg=-0.452) USER MOD Single : A 3 SER OG : rot 170:sc= -0.406 USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 6 CYS SG : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= -0.317 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 24 CYS SG : rot 180:sc= -0.0365 USER MOD Single : A 26 LYS NZ :NH3+ -173:sc= 2.3 (180deg=2.1) USER MOD Single : A 29 MET CE :methyl -136:sc= 0 (180deg=-0.108) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 3.426 9.027 25.979 1.00 3.83 N ATOM 2 CA MET A 1 2.147 8.312 25.671 1.00 3.99 C ATOM 3 C MET A 1 2.206 7.686 24.269 1.00 3.05 C ATOM 4 O MET A 1 3.057 8.023 23.466 1.00 2.36 O ATOM 5 CB MET A 1 1.049 9.386 25.747 1.00 4.93 C ATOM 6 CG MET A 1 1.174 10.365 24.572 1.00 4.74 C ATOM 7 SD MET A 1 -0.156 10.054 23.385 1.00 5.59 S ATOM 8 CE MET A 1 0.831 10.245 21.880 1.00 6.20 C ATOM 0 H1 MET A 1 3.932 8.523 26.735 1.00 3.83 H new ATOM 0 H2 MET A 1 4.020 9.058 25.126 1.00 3.83 H new ATOM 0 H3 MET A 1 3.215 9.997 26.290 1.00 3.83 H new ATOM 0 HA MET A 1 1.957 7.496 26.369 1.00 3.99 H new ATOM 0 HB2 MET A 1 0.067 8.913 25.731 1.00 4.93 H new ATOM 0 HB3 MET A 1 1.126 9.928 26.690 1.00 4.93 H new ATOM 0 HG2 MET A 1 1.121 11.392 24.933 1.00 4.74 H new ATOM 0 HG3 MET A 1 2.143 10.247 24.088 1.00 4.74 H new ATOM 0 HE1 MET A 1 0.168 10.358 21.022 1.00 6.20 H new ATOM 0 HE2 MET A 1 1.463 11.129 21.969 1.00 6.20 H new ATOM 0 HE3 MET A 1 1.457 9.364 21.741 1.00 6.20 H new ATOM 20 N ILE A 2 1.307 6.780 23.971 1.00 3.41 N ATOM 21 CA ILE A 2 1.306 6.132 22.621 1.00 2.89 C ATOM 22 C ILE A 2 0.171 6.704 21.763 1.00 2.60 C ATOM 23 O ILE A 2 -0.968 6.759 22.185 1.00 3.35 O ATOM 24 CB ILE A 2 1.085 4.638 22.893 1.00 4.02 C ATOM 25 CG1 ILE A 2 2.283 4.070 23.663 1.00 4.73 C ATOM 26 CG2 ILE A 2 0.940 3.887 21.565 1.00 4.06 C ATOM 27 CD1 ILE A 2 1.828 3.601 25.046 1.00 5.98 C ATOM 0 H ILE A 2 0.574 6.461 24.604 1.00 3.41 H new ATOM 0 HA ILE A 2 2.233 6.308 22.076 1.00 2.89 H new ATOM 0 HB ILE A 2 0.178 4.515 23.484 1.00 4.02 H new ATOM 0 HG12 ILE A 2 2.721 3.238 23.112 1.00 4.73 H new ATOM 0 HG13 ILE A 2 3.058 4.830 23.762 1.00 4.73 H new ATOM 0 HG21 ILE A 2 0.783 2.826 21.762 1.00 4.06 H new ATOM 0 HG22 ILE A 2 0.087 4.284 21.014 1.00 4.06 H new ATOM 0 HG23 ILE A 2 1.846 4.016 20.973 1.00 4.06 H new ATOM 0 HD11 ILE A 2 2.681 3.197 25.592 1.00 5.98 H new ATOM 0 HD12 ILE A 2 1.410 4.444 25.597 1.00 5.98 H new ATOM 0 HD13 ILE A 2 1.068 2.827 24.936 1.00 5.98 H new ATOM 39 N SER A 3 0.477 7.131 20.563 1.00 2.04 N ATOM 40 CA SER A 3 -0.584 7.702 19.672 1.00 2.43 C ATOM 41 C SER A 3 -1.444 6.580 19.076 1.00 2.20 C ATOM 42 O SER A 3 -2.650 6.567 19.237 1.00 2.23 O ATOM 43 CB SER A 3 0.174 8.448 18.568 1.00 2.88 C ATOM 44 OG SER A 3 -0.704 8.701 17.478 1.00 3.81 O ATOM 0 H SER A 3 1.414 7.110 20.161 1.00 2.04 H new ATOM 0 HA SER A 3 -1.261 8.362 20.214 1.00 2.43 H new ATOM 0 HB2 SER A 3 0.571 9.387 18.955 1.00 2.88 H new ATOM 0 HB3 SER A 3 1.026 7.856 18.233 1.00 2.88 H new ATOM 0 HG SER A 3 -0.273 9.313 16.846 1.00 3.81 H new ATOM 50 N SER A 4 -0.830 5.641 18.388 1.00 2.15 N ATOM 51 CA SER A 4 -1.597 4.504 17.768 1.00 1.99 C ATOM 52 C SER A 4 -2.660 5.013 16.778 1.00 1.99 C ATOM 53 O SER A 4 -3.593 4.307 16.444 1.00 2.06 O ATOM 54 CB SER A 4 -2.263 3.785 18.939 1.00 1.96 C ATOM 55 OG SER A 4 -1.595 2.552 19.178 1.00 2.22 O ATOM 0 H SER A 4 0.177 5.613 18.228 1.00 2.15 H new ATOM 0 HA SER A 4 -0.939 3.848 17.197 1.00 1.99 H new ATOM 0 HB2 SER A 4 -2.227 4.410 19.832 1.00 1.96 H new ATOM 0 HB3 SER A 4 -3.315 3.605 18.718 1.00 1.96 H new ATOM 0 HG SER A 4 -2.020 2.090 19.930 1.00 2.22 H new ATOM 61 N VAL A 5 -2.525 6.226 16.309 1.00 2.20 N ATOM 62 CA VAL A 5 -3.526 6.781 15.340 1.00 2.48 C ATOM 63 C VAL A 5 -3.170 6.390 13.896 1.00 2.27 C ATOM 64 O VAL A 5 -4.030 6.325 13.039 1.00 2.50 O ATOM 65 CB VAL A 5 -3.471 8.304 15.535 1.00 3.01 C ATOM 66 CG1 VAL A 5 -2.249 8.891 14.821 1.00 3.09 C ATOM 67 CG2 VAL A 5 -4.742 8.937 14.966 1.00 3.49 C ATOM 0 H VAL A 5 -1.764 6.860 16.554 1.00 2.20 H new ATOM 0 HA VAL A 5 -4.527 6.388 15.518 1.00 2.48 H new ATOM 0 HB VAL A 5 -3.395 8.519 16.601 1.00 3.01 H new ATOM 0 HG11 VAL A 5 -2.225 9.971 14.969 1.00 3.09 H new ATOM 0 HG12 VAL A 5 -1.341 8.448 15.230 1.00 3.09 H new ATOM 0 HG13 VAL A 5 -2.311 8.672 13.755 1.00 3.09 H new ATOM 0 HG21 VAL A 5 -4.704 10.018 15.104 1.00 3.49 H new ATOM 0 HG22 VAL A 5 -4.817 8.709 13.903 1.00 3.49 H new ATOM 0 HG23 VAL A 5 -5.612 8.536 15.485 1.00 3.49 H new ATOM 77 N CYS A 6 -1.907 6.131 13.634 1.00 1.96 N ATOM 78 CA CYS A 6 -1.451 5.741 12.257 1.00 1.75 C ATOM 79 C CYS A 6 -1.589 6.914 11.274 1.00 2.01 C ATOM 80 O CYS A 6 -2.352 7.838 11.487 1.00 2.45 O ATOM 81 CB CYS A 6 -2.347 4.570 11.836 1.00 1.81 C ATOM 82 SG CYS A 6 -1.441 3.497 10.693 1.00 2.30 S ATOM 0 H CYS A 6 -1.161 6.174 14.328 1.00 1.96 H new ATOM 0 HA CYS A 6 -0.397 5.462 12.254 1.00 1.75 H new ATOM 0 HB2 CYS A 6 -2.659 4.003 12.713 1.00 1.81 H new ATOM 0 HB3 CYS A 6 -3.253 4.944 11.359 1.00 1.81 H new ATOM 0 HG CYS A 6 -2.200 2.503 10.338 1.00 2.30 H new ATOM 88 N VAL A 7 -0.845 6.878 10.200 1.00 1.90 N ATOM 89 CA VAL A 7 -0.909 7.974 9.191 1.00 2.25 C ATOM 90 C VAL A 7 -0.736 7.404 7.776 1.00 2.05 C ATOM 91 O VAL A 7 -0.453 6.235 7.592 1.00 1.89 O ATOM 92 CB VAL A 7 0.252 8.910 9.556 1.00 2.48 C ATOM 93 CG1 VAL A 7 1.586 8.292 9.124 1.00 2.21 C ATOM 94 CG2 VAL A 7 0.068 10.259 8.858 1.00 3.07 C ATOM 0 H VAL A 7 -0.190 6.129 9.978 1.00 1.90 H new ATOM 0 HA VAL A 7 -1.866 8.495 9.199 1.00 2.25 H new ATOM 0 HB VAL A 7 0.259 9.055 10.636 1.00 2.48 H new ATOM 0 HG11 VAL A 7 2.401 8.965 9.388 1.00 2.21 H new ATOM 0 HG12 VAL A 7 1.725 7.337 9.630 1.00 2.21 H new ATOM 0 HG13 VAL A 7 1.581 8.134 8.046 1.00 2.21 H new ATOM 0 HG21 VAL A 7 0.894 10.920 9.120 1.00 3.07 H new ATOM 0 HG22 VAL A 7 0.050 10.111 7.778 1.00 3.07 H new ATOM 0 HG23 VAL A 7 -0.872 10.709 9.178 1.00 3.07 H new HETATM 104 N SEP A 8 -0.904 8.228 6.783 1.00 2.20 N HETATM 105 CA SEP A 8 -0.752 7.760 5.369 1.00 2.08 C HETATM 106 CB SEP A 8 -2.023 8.228 4.655 1.00 2.51 C HETATM 107 OG SEP A 8 -2.929 7.124 4.521 1.00 2.62 O HETATM 108 C SEP A 8 0.494 8.388 4.734 1.00 1.86 C HETATM 109 O SEP A 8 1.385 7.690 4.294 1.00 1.60 O HETATM 110 P SEP A 8 -3.803 6.618 5.776 1.00 2.87 P HETATM 111 O1P SEP A 8 -3.796 7.680 6.807 1.00 3.04 O HETATM 112 O2P SEP A 8 -5.090 6.096 5.264 1.00 3.12 O HETATM 113 O3P SEP A 8 -2.941 5.377 6.328 1.00 2.85 O HETATM 0 HB3 SEP A 8 -2.494 9.033 5.219 1.00 2.51 H new HETATM 0 HB2 SEP A 8 -1.774 8.630 3.673 1.00 2.51 H new HETATM 0 HA SEP A 8 -0.627 6.679 5.302 1.00 2.08 H new ATOM 119 N SER A 9 0.551 9.703 4.701 1.00 2.05 N ATOM 120 CA SER A 9 1.723 10.435 4.114 1.00 2.01 C ATOM 121 C SER A 9 1.858 10.176 2.611 1.00 1.95 C ATOM 122 O SER A 9 1.810 9.053 2.160 1.00 1.74 O ATOM 123 CB SER A 9 2.959 9.917 4.849 1.00 1.79 C ATOM 124 OG SER A 9 2.852 10.230 6.233 1.00 1.95 O ATOM 0 H SER A 9 -0.183 10.311 5.065 1.00 2.05 H new ATOM 0 HA SER A 9 1.597 11.511 4.233 1.00 2.01 H new ATOM 0 HB2 SER A 9 3.050 8.839 4.715 1.00 1.79 H new ATOM 0 HB3 SER A 9 3.859 10.368 4.432 1.00 1.79 H new ATOM 0 HG SER A 9 3.643 9.897 6.706 1.00 1.95 H new ATOM 130 N TYR A 10 2.053 11.226 1.848 1.00 2.18 N ATOM 131 CA TYR A 10 2.230 11.112 0.361 1.00 2.21 C ATOM 132 C TYR A 10 1.119 10.261 -0.299 1.00 2.07 C ATOM 133 O TYR A 10 0.234 9.742 0.356 1.00 2.05 O ATOM 134 CB TYR A 10 3.653 10.520 0.197 1.00 2.13 C ATOM 135 CG TYR A 10 3.641 9.121 -0.378 1.00 1.84 C ATOM 136 CD1 TYR A 10 3.689 8.941 -1.761 1.00 1.86 C ATOM 137 CD2 TYR A 10 3.609 8.011 0.473 1.00 1.62 C ATOM 138 CE1 TYR A 10 3.695 7.651 -2.300 1.00 1.69 C ATOM 139 CE2 TYR A 10 3.617 6.719 -0.065 1.00 1.43 C ATOM 140 CZ TYR A 10 3.658 6.538 -1.452 1.00 1.48 C ATOM 141 OH TYR A 10 3.667 5.263 -1.982 1.00 1.44 O ATOM 0 H TYR A 10 2.098 12.182 2.202 1.00 2.18 H new ATOM 0 HA TYR A 10 2.138 12.070 -0.151 1.00 2.21 H new ATOM 0 HB2 TYR A 10 4.240 11.170 -0.452 1.00 2.13 H new ATOM 0 HB3 TYR A 10 4.150 10.505 1.167 1.00 2.13 H new ATOM 0 HD1 TYR A 10 3.722 9.799 -2.416 1.00 1.86 H new ATOM 0 HD2 TYR A 10 3.578 8.151 1.543 1.00 1.62 H new ATOM 0 HE1 TYR A 10 3.728 7.513 -3.371 1.00 1.69 H new ATOM 0 HE2 TYR A 10 3.592 5.861 0.591 1.00 1.43 H new ATOM 0 HH TYR A 10 3.639 4.606 -1.255 1.00 1.44 H new ATOM 151 N ARG A 11 1.154 10.141 -1.603 1.00 2.06 N ATOM 152 CA ARG A 11 0.114 9.343 -2.330 1.00 2.01 C ATOM 153 C ARG A 11 0.334 7.840 -2.084 1.00 1.72 C ATOM 154 O ARG A 11 0.842 7.442 -1.054 1.00 1.59 O ATOM 155 CB ARG A 11 0.324 9.698 -3.809 1.00 2.15 C ATOM 156 CG ARG A 11 -0.004 11.177 -4.041 1.00 2.56 C ATOM 157 CD ARG A 11 -1.169 11.296 -5.029 1.00 2.78 C ATOM 158 NE ARG A 11 -2.199 12.102 -4.312 1.00 3.19 N ATOM 159 CZ ARG A 11 -3.242 11.519 -3.796 1.00 3.33 C ATOM 160 NH1 ARG A 11 -4.296 11.305 -4.530 1.00 3.90 N ATOM 161 NH2 ARG A 11 -3.230 11.152 -2.547 1.00 3.29 N ATOM 0 H ARG A 11 1.863 10.564 -2.201 1.00 2.06 H new ATOM 0 HA ARG A 11 -0.900 9.565 -1.998 1.00 2.01 H new ATOM 0 HB2 ARG A 11 1.355 9.495 -4.098 1.00 2.15 H new ATOM 0 HB3 ARG A 11 -0.311 9.073 -4.436 1.00 2.15 H new ATOM 0 HG2 ARG A 11 -0.265 11.655 -3.097 1.00 2.56 H new ATOM 0 HG3 ARG A 11 0.871 11.697 -4.431 1.00 2.56 H new ATOM 0 HD2 ARG A 11 -0.856 11.785 -5.952 1.00 2.78 H new ATOM 0 HD3 ARG A 11 -1.556 10.315 -5.304 1.00 2.78 H new ATOM 0 HE ARG A 11 -2.086 13.112 -4.226 1.00 3.19 H new ATOM 0 HH11 ARG A 11 -4.304 11.594 -5.508 1.00 3.90 H new ATOM 0 HH12 ARG A 11 -5.114 10.848 -4.127 1.00 3.90 H new ATOM 0 HH21 ARG A 11 -2.404 11.321 -1.974 1.00 3.29 H new ATOM 0 HH22 ARG A 11 -4.047 10.695 -2.142 1.00 3.29 H new ATOM 175 N GLY A 12 -0.026 7.003 -3.023 1.00 1.70 N ATOM 176 CA GLY A 12 0.190 5.537 -2.842 1.00 1.55 C ATOM 177 C GLY A 12 1.199 5.051 -3.884 1.00 1.59 C ATOM 178 O GLY A 12 1.381 3.867 -4.080 1.00 1.67 O ATOM 0 H GLY A 12 -0.460 7.272 -3.906 1.00 1.70 H new ATOM 0 HA2 GLY A 12 0.558 5.332 -1.837 1.00 1.55 H new ATOM 0 HA3 GLY A 12 -0.753 5.001 -2.952 1.00 1.55 H new ATOM 182 N ARG A 13 1.849 5.968 -4.559 1.00 1.68 N ATOM 183 CA ARG A 13 2.839 5.589 -5.599 1.00 1.83 C ATOM 184 C ARG A 13 4.242 6.105 -5.230 1.00 1.87 C ATOM 185 O ARG A 13 4.657 7.173 -5.643 1.00 2.03 O ATOM 186 CB ARG A 13 2.303 6.239 -6.883 1.00 2.01 C ATOM 187 CG ARG A 13 2.229 7.767 -6.734 1.00 2.07 C ATOM 188 CD ARG A 13 3.065 8.433 -7.834 1.00 2.32 C ATOM 189 NE ARG A 13 2.274 8.253 -9.089 1.00 2.52 N ATOM 190 CZ ARG A 13 2.882 8.171 -10.238 1.00 2.84 C ATOM 191 NH1 ARG A 13 3.176 9.256 -10.896 1.00 3.21 N ATOM 192 NH2 ARG A 13 3.194 7.005 -10.727 1.00 2.91 N ATOM 0 H ARG A 13 1.730 6.972 -4.427 1.00 1.68 H new ATOM 0 HA ARG A 13 2.950 4.510 -5.710 1.00 1.83 H new ATOM 0 HB2 ARG A 13 2.949 5.982 -7.723 1.00 2.01 H new ATOM 0 HB3 ARG A 13 1.313 5.843 -7.110 1.00 2.01 H new ATOM 0 HG2 ARG A 13 1.193 8.099 -6.800 1.00 2.07 H new ATOM 0 HG3 ARG A 13 2.598 8.065 -5.752 1.00 2.07 H new ATOM 0 HD2 ARG A 13 3.229 9.489 -7.620 1.00 2.32 H new ATOM 0 HD3 ARG A 13 4.048 7.969 -7.918 1.00 2.32 H new ATOM 0 HE ARG A 13 1.257 8.194 -9.046 1.00 2.52 H new ATOM 0 HH11 ARG A 13 2.930 10.168 -10.511 1.00 3.21 H new ATOM 0 HH12 ARG A 13 3.652 9.193 -11.796 1.00 3.21 H new ATOM 0 HH21 ARG A 13 2.962 6.157 -10.210 1.00 2.91 H new ATOM 0 HH22 ARG A 13 3.670 6.940 -11.627 1.00 2.91 H new ATOM 206 N LYS A 14 4.972 5.352 -4.446 1.00 1.76 N ATOM 207 CA LYS A 14 6.349 5.785 -4.030 1.00 1.83 C ATOM 208 C LYS A 14 7.348 5.696 -5.202 1.00 2.08 C ATOM 209 O LYS A 14 8.410 5.110 -5.085 1.00 2.15 O ATOM 210 CB LYS A 14 6.754 4.835 -2.884 1.00 1.69 C ATOM 211 CG LYS A 14 6.535 3.356 -3.271 1.00 1.68 C ATOM 212 CD LYS A 14 7.859 2.691 -3.677 1.00 1.84 C ATOM 213 CE LYS A 14 8.953 2.990 -2.644 1.00 1.86 C ATOM 214 NZ LYS A 14 9.977 3.785 -3.386 1.00 1.99 N ATOM 0 H LYS A 14 4.675 4.451 -4.072 1.00 1.76 H new ATOM 0 HA LYS A 14 6.356 6.827 -3.712 1.00 1.83 H new ATOM 0 HB2 LYS A 14 7.802 4.995 -2.631 1.00 1.69 H new ATOM 0 HB3 LYS A 14 6.172 5.069 -1.993 1.00 1.69 H new ATOM 0 HG2 LYS A 14 6.096 2.818 -2.431 1.00 1.68 H new ATOM 0 HG3 LYS A 14 5.825 3.293 -4.095 1.00 1.68 H new ATOM 0 HD2 LYS A 14 7.719 1.614 -3.765 1.00 1.84 H new ATOM 0 HD3 LYS A 14 8.168 3.053 -4.657 1.00 1.84 H new ATOM 0 HE2 LYS A 14 8.555 3.550 -1.798 1.00 1.86 H new ATOM 0 HE3 LYS A 14 9.381 2.070 -2.244 1.00 1.86 H new ATOM 0 HZ1 LYS A 14 10.641 4.213 -2.710 1.00 1.99 H new ATOM 0 HZ2 LYS A 14 10.498 3.161 -4.035 1.00 1.99 H new ATOM 0 HZ3 LYS A 14 9.506 4.535 -3.931 1.00 1.99 H new ATOM 228 N SER A 15 7.026 6.295 -6.323 1.00 2.25 N ATOM 229 CA SER A 15 7.954 6.261 -7.496 1.00 2.52 C ATOM 230 C SER A 15 8.954 7.426 -7.420 1.00 2.63 C ATOM 231 O SER A 15 8.967 8.304 -8.263 1.00 2.80 O ATOM 232 CB SER A 15 7.048 6.401 -8.722 1.00 2.71 C ATOM 233 OG SER A 15 7.802 6.131 -9.898 1.00 2.95 O ATOM 0 H SER A 15 6.157 6.808 -6.476 1.00 2.25 H new ATOM 0 HA SER A 15 8.544 5.345 -7.530 1.00 2.52 H new ATOM 0 HB2 SER A 15 6.208 5.710 -8.648 1.00 2.71 H new ATOM 0 HB3 SER A 15 6.631 7.407 -8.767 1.00 2.71 H new ATOM 0 HG SER A 15 7.224 6.218 -10.684 1.00 2.95 H new ATOM 239 N GLY A 16 9.790 7.434 -6.412 1.00 2.68 N ATOM 240 CA GLY A 16 10.792 8.535 -6.269 1.00 2.82 C ATOM 241 C GLY A 16 11.541 8.375 -4.944 1.00 2.49 C ATOM 242 O GLY A 16 11.196 8.984 -3.950 1.00 2.41 O ATOM 0 H GLY A 16 9.822 6.724 -5.680 1.00 2.68 H new ATOM 0 HA2 GLY A 16 11.495 8.511 -7.102 1.00 2.82 H new ATOM 0 HA3 GLY A 16 10.292 9.503 -6.302 1.00 2.82 H new ATOM 246 N ASN A 17 12.563 7.556 -4.923 1.00 2.45 N ATOM 247 CA ASN A 17 13.338 7.350 -3.661 1.00 2.27 C ATOM 248 C ASN A 17 14.733 7.978 -3.781 1.00 2.28 C ATOM 249 O ASN A 17 15.342 7.965 -4.835 1.00 2.30 O ATOM 250 CB ASN A 17 13.442 5.830 -3.503 1.00 2.33 C ATOM 251 CG ASN A 17 12.915 5.419 -2.128 1.00 2.23 C ATOM 252 OD1 ASN A 17 11.796 4.959 -2.006 1.00 2.10 O ATOM 253 ND2 ASN A 17 13.675 5.565 -1.079 1.00 2.39 N ATOM 0 H ASN A 17 12.894 7.021 -5.726 1.00 2.45 H new ATOM 0 HA ASN A 17 12.857 7.817 -2.802 1.00 2.27 H new ATOM 0 HB2 ASN A 17 12.870 5.333 -4.286 1.00 2.33 H new ATOM 0 HB3 ASN A 17 14.479 5.513 -3.616 1.00 2.33 H new ATOM 0 HD21 ASN A 17 13.331 5.294 -0.158 1.00 2.39 H new ATOM 0 HD22 ASN A 17 14.614 5.951 -1.179 1.00 2.39 H new ATOM 260 N LYS A 18 15.244 8.524 -2.705 1.00 2.38 N ATOM 261 CA LYS A 18 16.599 9.153 -2.746 1.00 2.47 C ATOM 262 C LYS A 18 17.638 8.222 -2.100 1.00 2.34 C ATOM 263 O LYS A 18 17.526 7.885 -0.936 1.00 2.59 O ATOM 264 CB LYS A 18 16.457 10.449 -1.941 1.00 3.00 C ATOM 265 CG LYS A 18 16.008 11.584 -2.868 1.00 3.25 C ATOM 266 CD LYS A 18 17.116 12.640 -2.964 1.00 3.47 C ATOM 267 CE LYS A 18 17.434 12.927 -4.438 1.00 3.41 C ATOM 268 NZ LYS A 18 18.255 11.768 -4.901 1.00 2.83 N ATOM 0 H LYS A 18 14.779 8.561 -1.798 1.00 2.38 H new ATOM 0 HA LYS A 18 16.938 9.342 -3.765 1.00 2.47 H new ATOM 0 HB2 LYS A 18 15.732 10.313 -1.139 1.00 3.00 H new ATOM 0 HB3 LYS A 18 17.407 10.704 -1.472 1.00 3.00 H new ATOM 0 HG2 LYS A 18 15.781 11.190 -3.858 1.00 3.25 H new ATOM 0 HG3 LYS A 18 15.092 12.037 -2.488 1.00 3.25 H new ATOM 0 HD2 LYS A 18 16.802 13.557 -2.465 1.00 3.47 H new ATOM 0 HD3 LYS A 18 18.011 12.289 -2.451 1.00 3.47 H new ATOM 0 HE2 LYS A 18 16.521 13.021 -5.026 1.00 3.41 H new ATOM 0 HE3 LYS A 18 17.981 13.864 -4.547 1.00 3.41 H new ATOM 0 HZ1 LYS A 18 18.954 12.094 -5.599 1.00 2.83 H new ATOM 0 HZ2 LYS A 18 18.748 11.345 -4.089 1.00 2.83 H new ATOM 0 HZ3 LYS A 18 17.635 11.056 -5.338 1.00 2.83 H new ATOM 282 N PRO A 19 18.616 7.835 -2.886 1.00 2.09 N ATOM 283 CA PRO A 19 19.669 6.927 -2.339 1.00 2.15 C ATOM 284 C PRO A 19 20.863 7.736 -1.799 1.00 2.28 C ATOM 285 O PRO A 19 20.899 8.947 -1.924 1.00 2.32 O ATOM 286 CB PRO A 19 20.087 6.083 -3.540 1.00 1.93 C ATOM 287 CG PRO A 19 19.759 6.917 -4.733 1.00 1.71 C ATOM 288 CD PRO A 19 18.583 7.777 -4.358 1.00 1.86 C ATOM 0 HA PRO A 19 19.311 6.324 -1.505 1.00 2.15 H new ATOM 0 HB2 PRO A 19 21.150 5.846 -3.505 1.00 1.93 H new ATOM 0 HB3 PRO A 19 19.550 5.135 -3.562 1.00 1.93 H new ATOM 0 HG2 PRO A 19 20.612 7.533 -5.019 1.00 1.71 H new ATOM 0 HG3 PRO A 19 19.519 6.287 -5.590 1.00 1.71 H new ATOM 0 HD2 PRO A 19 18.665 8.772 -4.795 1.00 1.86 H new ATOM 0 HD3 PRO A 19 17.648 7.347 -4.716 1.00 1.86 H new ATOM 296 N PRO A 20 21.807 7.030 -1.219 1.00 2.51 N ATOM 297 CA PRO A 20 23.008 7.729 -0.673 1.00 2.77 C ATOM 298 C PRO A 20 24.089 7.871 -1.760 1.00 2.42 C ATOM 299 O PRO A 20 23.843 7.613 -2.923 1.00 1.98 O ATOM 300 CB PRO A 20 23.482 6.817 0.457 1.00 3.32 C ATOM 301 CG PRO A 20 22.970 5.463 0.099 1.00 3.25 C ATOM 302 CD PRO A 20 21.693 5.668 -0.669 1.00 2.81 C ATOM 0 HA PRO A 20 22.792 8.740 -0.328 1.00 2.77 H new ATOM 0 HB2 PRO A 20 24.569 6.820 0.537 1.00 3.32 H new ATOM 0 HB3 PRO A 20 23.091 7.145 1.420 1.00 3.32 H new ATOM 0 HG2 PRO A 20 23.700 4.921 -0.503 1.00 3.25 H new ATOM 0 HG3 PRO A 20 22.791 4.869 0.995 1.00 3.25 H new ATOM 0 HD2 PRO A 20 21.584 4.928 -1.462 1.00 2.81 H new ATOM 0 HD3 PRO A 20 20.821 5.573 -0.022 1.00 2.81 H new ATOM 310 N SER A 21 25.282 8.281 -1.383 1.00 2.68 N ATOM 311 CA SER A 21 26.393 8.447 -2.381 1.00 2.44 C ATOM 312 C SER A 21 25.980 9.428 -3.491 1.00 1.91 C ATOM 313 O SER A 21 25.650 9.030 -4.592 1.00 1.49 O ATOM 314 CB SER A 21 26.637 7.044 -2.951 1.00 2.43 C ATOM 315 OG SER A 21 27.943 6.985 -3.517 1.00 2.52 O ATOM 0 H SER A 21 25.534 8.509 -0.421 1.00 2.68 H new ATOM 0 HA SER A 21 27.294 8.858 -1.925 1.00 2.44 H new ATOM 0 HB2 SER A 21 26.535 6.297 -2.164 1.00 2.43 H new ATOM 0 HB3 SER A 21 25.889 6.812 -3.709 1.00 2.43 H new ATOM 0 HG SER A 21 28.013 6.198 -4.096 1.00 2.52 H new ATOM 321 N LYS A 22 25.999 10.711 -3.199 1.00 2.09 N ATOM 322 CA LYS A 22 25.603 11.749 -4.217 1.00 1.84 C ATOM 323 C LYS A 22 24.157 11.512 -4.675 1.00 1.68 C ATOM 324 O LYS A 22 23.907 10.961 -5.731 1.00 1.35 O ATOM 325 CB LYS A 22 26.578 11.589 -5.395 1.00 1.49 C ATOM 326 CG LYS A 22 28.020 11.791 -4.918 1.00 1.83 C ATOM 327 CD LYS A 22 28.954 10.864 -5.704 1.00 1.74 C ATOM 328 CE LYS A 22 29.226 9.594 -4.889 1.00 2.15 C ATOM 329 NZ LYS A 22 28.315 8.559 -5.460 1.00 1.87 N ATOM 0 H LYS A 22 26.274 11.088 -2.292 1.00 2.09 H new ATOM 0 HA LYS A 22 25.651 12.756 -3.803 1.00 1.84 H new ATOM 0 HB2 LYS A 22 26.468 10.598 -5.836 1.00 1.49 H new ATOM 0 HB3 LYS A 22 26.340 12.313 -6.175 1.00 1.49 H new ATOM 0 HG2 LYS A 22 28.319 12.830 -5.059 1.00 1.83 H new ATOM 0 HG3 LYS A 22 28.094 11.580 -3.851 1.00 1.83 H new ATOM 0 HD2 LYS A 22 28.503 10.604 -6.661 1.00 1.74 H new ATOM 0 HD3 LYS A 22 29.891 11.376 -5.922 1.00 1.74 H new ATOM 0 HE2 LYS A 22 30.269 9.289 -4.972 1.00 2.15 H new ATOM 0 HE3 LYS A 22 29.024 9.755 -3.830 1.00 2.15 H new ATOM 0 HZ1 LYS A 22 28.201 7.783 -4.778 1.00 1.87 H new ATOM 0 HZ2 LYS A 22 27.387 8.985 -5.659 1.00 1.87 H new ATOM 0 HZ3 LYS A 22 28.721 8.187 -6.342 1.00 1.87 H new ATOM 343 N THR A 23 23.201 11.924 -3.881 1.00 2.10 N ATOM 344 CA THR A 23 21.768 11.720 -4.262 1.00 2.14 C ATOM 345 C THR A 23 21.290 12.836 -5.209 1.00 2.45 C ATOM 346 O THR A 23 20.402 12.630 -6.016 1.00 2.66 O ATOM 347 CB THR A 23 20.994 11.729 -2.933 1.00 2.59 C ATOM 348 OG1 THR A 23 19.795 10.983 -3.087 1.00 2.55 O ATOM 349 CG2 THR A 23 20.650 13.162 -2.514 1.00 3.18 C ATOM 0 H THR A 23 23.349 12.392 -2.987 1.00 2.10 H new ATOM 0 HA THR A 23 21.613 10.787 -4.804 1.00 2.14 H new ATOM 0 HB THR A 23 21.619 11.282 -2.160 1.00 2.59 H new ATOM 0 HG1 THR A 23 19.941 10.063 -2.782 1.00 2.55 H new ATOM 0 HG21 THR A 23 20.103 13.144 -1.571 1.00 3.18 H new ATOM 0 HG22 THR A 23 21.569 13.735 -2.389 1.00 3.18 H new ATOM 0 HG23 THR A 23 20.033 13.628 -3.283 1.00 3.18 H new ATOM 357 N CYS A 24 21.877 14.007 -5.127 1.00 2.64 N ATOM 358 CA CYS A 24 21.462 15.120 -6.033 1.00 3.11 C ATOM 359 C CYS A 24 22.481 15.262 -7.170 1.00 2.88 C ATOM 360 O CYS A 24 22.157 15.082 -8.330 1.00 3.00 O ATOM 361 CB CYS A 24 21.445 16.373 -5.152 1.00 3.66 C ATOM 362 SG CYS A 24 19.924 16.402 -4.172 1.00 4.43 S ATOM 0 H CYS A 24 22.624 14.238 -4.472 1.00 2.64 H new ATOM 0 HA CYS A 24 20.489 14.947 -6.493 1.00 3.11 H new ATOM 0 HB2 CYS A 24 22.314 16.380 -4.494 1.00 3.66 H new ATOM 0 HB3 CYS A 24 21.508 17.267 -5.772 1.00 3.66 H new ATOM 0 HG CYS A 24 19.911 17.464 -3.423 1.00 4.43 H new ATOM 368 N LEU A 25 23.713 15.564 -6.842 1.00 2.67 N ATOM 369 CA LEU A 25 24.765 15.704 -7.894 1.00 2.50 C ATOM 370 C LEU A 25 25.508 14.372 -8.065 1.00 1.91 C ATOM 371 O LEU A 25 26.604 14.188 -7.568 1.00 1.63 O ATOM 372 CB LEU A 25 25.706 16.798 -7.380 1.00 2.69 C ATOM 373 CG LEU A 25 25.315 18.141 -7.997 1.00 3.40 C ATOM 374 CD1 LEU A 25 25.722 19.276 -7.057 1.00 3.71 C ATOM 375 CD2 LEU A 25 26.031 18.313 -9.339 1.00 3.68 C ATOM 0 H LEU A 25 24.036 15.720 -5.887 1.00 2.67 H new ATOM 0 HA LEU A 25 24.351 15.964 -8.868 1.00 2.50 H new ATOM 0 HB2 LEU A 25 25.653 16.856 -6.293 1.00 2.69 H new ATOM 0 HB3 LEU A 25 26.737 16.555 -7.636 1.00 2.69 H new ATOM 0 HG LEU A 25 24.236 18.167 -8.151 1.00 3.40 H new ATOM 0 HD11 LEU A 25 25.442 20.232 -7.499 1.00 3.71 H new ATOM 0 HD12 LEU A 25 25.214 19.156 -6.100 1.00 3.71 H new ATOM 0 HD13 LEU A 25 26.800 19.250 -6.901 1.00 3.71 H new ATOM 0 HD21 LEU A 25 25.753 19.270 -9.780 1.00 3.68 H new ATOM 0 HD22 LEU A 25 27.109 18.285 -9.182 1.00 3.68 H new ATOM 0 HD23 LEU A 25 25.741 17.506 -10.012 1.00 3.68 H new ATOM 387 N LYS A 26 24.915 13.445 -8.770 1.00 1.99 N ATOM 388 CA LYS A 26 25.574 12.119 -8.987 1.00 1.76 C ATOM 389 C LYS A 26 26.310 12.111 -10.336 1.00 2.20 C ATOM 390 O LYS A 26 26.187 11.189 -11.121 1.00 2.56 O ATOM 391 CB LYS A 26 24.429 11.089 -8.964 1.00 1.79 C ATOM 392 CG LYS A 26 23.452 11.344 -10.123 1.00 2.29 C ATOM 393 CD LYS A 26 22.141 11.922 -9.576 1.00 2.51 C ATOM 394 CE LYS A 26 21.370 12.616 -10.707 1.00 3.16 C ATOM 395 NZ LYS A 26 21.835 14.037 -10.690 1.00 3.30 N ATOM 0 H LYS A 26 23.999 13.548 -9.207 1.00 1.99 H new ATOM 0 HA LYS A 26 26.321 11.894 -8.226 1.00 1.76 H new ATOM 0 HB2 LYS A 26 24.837 10.081 -9.040 1.00 1.79 H new ATOM 0 HB3 LYS A 26 23.898 11.148 -8.014 1.00 1.79 H new ATOM 0 HG2 LYS A 26 23.895 12.036 -10.839 1.00 2.29 H new ATOM 0 HG3 LYS A 26 23.256 10.414 -10.657 1.00 2.29 H new ATOM 0 HD2 LYS A 26 21.534 11.126 -9.144 1.00 2.51 H new ATOM 0 HD3 LYS A 26 22.351 12.633 -8.777 1.00 2.51 H new ATOM 0 HE2 LYS A 26 21.576 12.147 -11.669 1.00 3.16 H new ATOM 0 HE3 LYS A 26 20.294 12.553 -10.546 1.00 3.16 H new ATOM 0 HZ1 LYS A 26 21.265 14.597 -11.356 1.00 3.30 H new ATOM 0 HZ2 LYS A 26 21.728 14.426 -9.731 1.00 3.30 H new ATOM 0 HZ3 LYS A 26 22.836 14.078 -10.971 1.00 3.30 H new ATOM 409 N GLU A 27 27.078 13.138 -10.605 1.00 2.31 N ATOM 410 CA GLU A 27 27.826 13.204 -11.900 1.00 2.85 C ATOM 411 C GLU A 27 29.309 12.870 -11.669 1.00 2.69 C ATOM 412 O GLU A 27 30.191 13.609 -12.067 1.00 2.87 O ATOM 413 CB GLU A 27 27.674 14.654 -12.413 1.00 3.25 C ATOM 414 CG GLU A 27 26.313 15.262 -12.014 1.00 3.43 C ATOM 415 CD GLU A 27 25.156 14.358 -12.461 1.00 3.25 C ATOM 416 OE1 GLU A 27 25.168 13.920 -13.599 1.00 3.38 O ATOM 417 OE2 GLU A 27 24.268 14.131 -11.653 1.00 3.16 O ATOM 0 H GLU A 27 27.220 13.934 -9.984 1.00 2.31 H new ATOM 0 HA GLU A 27 27.438 12.487 -12.624 1.00 2.85 H new ATOM 0 HB2 GLU A 27 28.479 15.269 -12.010 1.00 3.25 H new ATOM 0 HB3 GLU A 27 27.775 14.668 -13.498 1.00 3.25 H new ATOM 0 HG2 GLU A 27 26.275 15.400 -10.933 1.00 3.43 H new ATOM 0 HG3 GLU A 27 26.204 16.248 -12.466 1.00 3.43 H new ATOM 424 N GLU A 28 29.592 11.763 -11.024 1.00 2.58 N ATOM 425 CA GLU A 28 31.019 11.385 -10.765 1.00 2.83 C ATOM 426 C GLU A 28 31.578 10.512 -11.904 1.00 3.49 C ATOM 427 O GLU A 28 32.775 10.440 -12.102 1.00 3.88 O ATOM 428 CB GLU A 28 30.998 10.614 -9.436 1.00 2.63 C ATOM 429 CG GLU A 28 30.455 9.194 -9.651 1.00 2.67 C ATOM 430 CD GLU A 28 30.421 8.445 -8.316 1.00 2.45 C ATOM 431 OE1 GLU A 28 31.483 8.165 -7.784 1.00 2.94 O ATOM 432 OE2 GLU A 28 29.330 8.163 -7.847 1.00 2.06 O ATOM 0 H GLU A 28 28.899 11.106 -10.666 1.00 2.58 H new ATOM 0 HA GLU A 28 31.666 12.261 -10.714 1.00 2.83 H new ATOM 0 HB2 GLU A 28 32.004 10.566 -9.020 1.00 2.63 H new ATOM 0 HB3 GLU A 28 30.378 11.142 -8.712 1.00 2.63 H new ATOM 0 HG2 GLU A 28 29.454 9.239 -10.079 1.00 2.67 H new ATOM 0 HG3 GLU A 28 31.083 8.659 -10.363 1.00 2.67 H new ATOM 439 N MET A 29 30.725 9.850 -12.651 1.00 3.87 N ATOM 440 CA MET A 29 31.215 8.986 -13.769 1.00 4.59 C ATOM 441 C MET A 29 31.200 9.763 -15.093 1.00 4.83 C ATOM 442 O MET A 29 30.243 10.441 -15.415 1.00 4.78 O ATOM 443 CB MET A 29 30.235 7.809 -13.824 1.00 5.18 C ATOM 444 CG MET A 29 30.947 6.530 -13.379 1.00 5.82 C ATOM 445 SD MET A 29 29.885 5.102 -13.709 1.00 6.51 S ATOM 446 CE MET A 29 30.314 4.897 -15.455 1.00 7.57 C ATOM 0 H MET A 29 29.712 9.872 -12.533 1.00 3.87 H new ATOM 0 HA MET A 29 32.241 8.654 -13.611 1.00 4.59 H new ATOM 0 HB2 MET A 29 29.379 8.005 -13.178 1.00 5.18 H new ATOM 0 HB3 MET A 29 29.850 7.690 -14.837 1.00 5.18 H new ATOM 0 HG2 MET A 29 31.893 6.424 -13.910 1.00 5.82 H new ATOM 0 HG3 MET A 29 31.183 6.583 -12.316 1.00 5.82 H new ATOM 0 HE1 MET A 29 29.408 4.717 -16.034 1.00 7.57 H new ATOM 0 HE2 MET A 29 30.803 5.801 -15.818 1.00 7.57 H new ATOM 0 HE3 MET A 29 30.990 4.049 -15.566 1.00 7.57 H new ATOM 456 N ALA A 30 32.257 9.663 -15.861 1.00 5.35 N ATOM 457 CA ALA A 30 32.316 10.388 -17.168 1.00 5.75 C ATOM 458 C ALA A 30 33.047 9.539 -18.219 1.00 6.65 C ATOM 459 O ALA A 30 34.049 8.931 -17.875 1.00 6.95 O ATOM 460 CB ALA A 30 33.097 11.672 -16.873 1.00 5.46 C ATOM 461 OXT ALA A 30 32.592 9.514 -19.350 1.00 7.22 O ATOM 0 H ALA A 30 33.084 9.109 -15.638 1.00 5.35 H new ATOM 0 HA ALA A 30 31.324 10.597 -17.569 1.00 5.75 H new ATOM 0 HB1 ALA A 30 33.185 12.262 -17.785 1.00 5.46 H new ATOM 0 HB2 ALA A 30 32.571 12.252 -16.115 1.00 5.46 H new ATOM 0 HB3 ALA A 30 34.092 11.417 -16.509 1.00 5.46 H new TER 467 ALA A 30