USER MOD reduce.3.24.130724 H: found=0, std=0, add=235, rem=0, adj=12 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 18 LYS NZ :NH3+ 179:sc= 2.91 (180deg=1.95) USER MOD Set 1.2: A 21 SER OG : rot 121:sc= 2.07 USER MOD Set 2.1: A 6 CYS SG : rot -66:sc= -0.209 USER MOD Set 2.2: A 9 SER OG : rot 106:sc= 0.391 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 SER OG : rot 150:sc= -0.0463 USER MOD Single : A 4 SER OG : rot 180:sc= 0.324 USER MOD Single : A 10 TYR OH : rot 70:sc= -0.932 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= 0.555 K(o=0.55,f=0) USER MOD Single : A 22 LYS NZ :NH3+ -168:sc= 3.23 (180deg=2.6) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 CYS SG : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 170:sc= 1.15 (180deg=0.944) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 8.719 13.589 17.000 1.00 6.21 N ATOM 2 CA MET A 1 7.703 12.579 17.425 1.00 6.11 C ATOM 3 C MET A 1 7.491 11.536 16.318 1.00 5.61 C ATOM 4 O MET A 1 7.675 11.818 15.149 1.00 5.29 O ATOM 5 CB MET A 1 6.417 13.378 17.666 1.00 5.91 C ATOM 6 CG MET A 1 5.719 12.862 18.928 1.00 6.48 C ATOM 7 SD MET A 1 6.703 13.298 20.382 1.00 6.99 S ATOM 8 CE MET A 1 5.508 12.766 21.633 1.00 7.61 C ATOM 0 H1 MET A 1 8.852 14.288 17.759 1.00 6.21 H new ATOM 0 H2 MET A 1 9.623 13.112 16.806 1.00 6.21 H new ATOM 0 H3 MET A 1 8.390 14.071 16.139 1.00 6.21 H new ATOM 0 HA MET A 1 8.015 12.035 18.316 1.00 6.11 H new ATOM 0 HB2 MET A 1 6.650 14.437 17.775 1.00 5.91 H new ATOM 0 HB3 MET A 1 5.753 13.284 16.807 1.00 5.91 H new ATOM 0 HG2 MET A 1 4.722 13.294 19.008 1.00 6.48 H new ATOM 0 HG3 MET A 1 5.594 11.781 18.871 1.00 6.48 H new ATOM 0 HE1 MET A 1 5.917 12.947 22.627 1.00 7.61 H new ATOM 0 HE2 MET A 1 4.582 13.328 21.514 1.00 7.61 H new ATOM 0 HE3 MET A 1 5.305 11.702 21.513 1.00 7.61 H new ATOM 20 N ILE A 2 7.107 10.338 16.679 1.00 5.66 N ATOM 21 CA ILE A 2 6.882 9.272 15.651 1.00 5.30 C ATOM 22 C ILE A 2 5.451 8.725 15.761 1.00 4.77 C ATOM 23 O ILE A 2 4.905 8.608 16.842 1.00 4.93 O ATOM 24 CB ILE A 2 7.909 8.179 15.977 1.00 5.88 C ATOM 25 CG1 ILE A 2 9.327 8.732 15.789 1.00 6.52 C ATOM 26 CG2 ILE A 2 7.709 6.984 15.041 1.00 5.74 C ATOM 27 CD1 ILE A 2 10.011 8.866 17.151 1.00 7.22 C ATOM 0 H ILE A 2 6.939 10.050 17.643 1.00 5.66 H new ATOM 0 HA ILE A 2 7.000 9.646 14.634 1.00 5.30 H new ATOM 0 HB ILE A 2 7.773 7.860 17.010 1.00 5.88 H new ATOM 0 HG12 ILE A 2 9.904 8.069 15.145 1.00 6.52 H new ATOM 0 HG13 ILE A 2 9.287 9.702 15.294 1.00 6.52 H new ATOM 0 HG21 ILE A 2 8.440 6.211 15.277 1.00 5.74 H new ATOM 0 HG22 ILE A 2 6.703 6.584 15.171 1.00 5.74 H new ATOM 0 HG23 ILE A 2 7.840 7.305 14.008 1.00 5.74 H new ATOM 0 HD11 ILE A 2 11.019 9.259 17.015 1.00 7.22 H new ATOM 0 HD12 ILE A 2 9.438 9.547 17.781 1.00 7.22 H new ATOM 0 HD13 ILE A 2 10.065 7.888 17.629 1.00 7.22 H new ATOM 39 N SER A 3 4.846 8.385 14.648 1.00 4.30 N ATOM 40 CA SER A 3 3.451 7.841 14.684 1.00 3.96 C ATOM 41 C SER A 3 3.464 6.318 14.472 1.00 4.15 C ATOM 42 O SER A 3 4.496 5.729 14.212 1.00 4.58 O ATOM 43 CB SER A 3 2.721 8.537 13.533 1.00 3.42 C ATOM 44 OG SER A 3 1.339 8.198 13.579 1.00 3.30 O ATOM 0 H SER A 3 5.257 8.460 13.718 1.00 4.30 H new ATOM 0 HA SER A 3 2.965 8.022 15.643 1.00 3.96 H new ATOM 0 HB2 SER A 3 2.845 9.617 13.609 1.00 3.42 H new ATOM 0 HB3 SER A 3 3.150 8.233 12.578 1.00 3.42 H new ATOM 0 HG SER A 3 0.808 8.938 13.216 1.00 3.30 H new ATOM 50 N SER A 4 2.323 5.681 14.576 1.00 3.99 N ATOM 51 CA SER A 4 2.261 4.199 14.377 1.00 4.41 C ATOM 52 C SER A 4 1.500 3.874 13.087 1.00 4.13 C ATOM 53 O SER A 4 2.081 3.457 12.103 1.00 4.01 O ATOM 54 CB SER A 4 1.514 3.662 15.604 1.00 5.00 C ATOM 55 OG SER A 4 0.263 4.333 15.730 1.00 4.88 O ATOM 0 H SER A 4 1.430 6.125 14.791 1.00 3.99 H new ATOM 0 HA SER A 4 3.250 3.750 14.281 1.00 4.41 H new ATOM 0 HB2 SER A 4 1.354 2.588 15.505 1.00 5.00 H new ATOM 0 HB3 SER A 4 2.112 3.814 16.502 1.00 5.00 H new ATOM 0 HG SER A 4 -0.215 3.989 16.513 1.00 4.88 H new ATOM 61 N VAL A 5 0.208 4.068 13.088 1.00 4.13 N ATOM 62 CA VAL A 5 -0.605 3.783 11.864 1.00 3.95 C ATOM 63 C VAL A 5 -0.586 4.985 10.909 1.00 3.38 C ATOM 64 O VAL A 5 -0.761 4.835 9.716 1.00 3.15 O ATOM 65 CB VAL A 5 -2.025 3.506 12.379 1.00 4.43 C ATOM 66 CG1 VAL A 5 -2.706 4.815 12.796 1.00 4.38 C ATOM 67 CG2 VAL A 5 -2.847 2.839 11.274 1.00 4.54 C ATOM 0 H VAL A 5 -0.324 4.413 13.887 1.00 4.13 H new ATOM 0 HA VAL A 5 -0.212 2.938 11.298 1.00 3.95 H new ATOM 0 HB VAL A 5 -1.963 2.847 13.245 1.00 4.43 H new ATOM 0 HG11 VAL A 5 -3.712 4.602 13.159 1.00 4.38 H new ATOM 0 HG12 VAL A 5 -2.127 5.290 13.588 1.00 4.38 H new ATOM 0 HG13 VAL A 5 -2.764 5.484 11.938 1.00 4.38 H new ATOM 0 HG21 VAL A 5 -3.855 2.642 11.639 1.00 4.54 H new ATOM 0 HG22 VAL A 5 -2.897 3.500 10.409 1.00 4.54 H new ATOM 0 HG23 VAL A 5 -2.375 1.899 10.986 1.00 4.54 H new ATOM 77 N CYS A 6 -0.373 6.171 11.439 1.00 3.21 N ATOM 78 CA CYS A 6 -0.335 7.416 10.602 1.00 2.76 C ATOM 79 C CYS A 6 -1.715 7.718 9.997 1.00 2.87 C ATOM 80 O CYS A 6 -2.534 6.839 9.803 1.00 3.16 O ATOM 81 CB CYS A 6 0.724 7.157 9.514 1.00 2.39 C ATOM 82 SG CYS A 6 -0.056 7.006 7.884 1.00 2.24 S ATOM 0 H CYS A 6 -0.221 6.329 12.435 1.00 3.21 H new ATOM 0 HA CYS A 6 -0.077 8.293 11.196 1.00 2.76 H new ATOM 0 HB2 CYS A 6 1.448 7.972 9.502 1.00 2.39 H new ATOM 0 HB3 CYS A 6 1.275 6.245 9.745 1.00 2.39 H new ATOM 0 HG CYS A 6 -0.791 5.935 7.852 1.00 2.24 H new ATOM 88 N VAL A 7 -1.975 8.966 9.704 1.00 2.79 N ATOM 89 CA VAL A 7 -3.297 9.346 9.112 1.00 3.10 C ATOM 90 C VAL A 7 -3.327 9.019 7.614 1.00 3.00 C ATOM 91 O VAL A 7 -4.325 8.568 7.086 1.00 3.32 O ATOM 92 CB VAL A 7 -3.434 10.858 9.356 1.00 3.16 C ATOM 93 CG1 VAL A 7 -2.432 11.640 8.498 1.00 2.93 C ATOM 94 CG2 VAL A 7 -4.854 11.303 9.001 1.00 3.65 C ATOM 0 H VAL A 7 -1.329 9.742 9.849 1.00 2.79 H new ATOM 0 HA VAL A 7 -4.123 8.795 9.563 1.00 3.10 H new ATOM 0 HB VAL A 7 -3.229 11.060 10.407 1.00 3.16 H new ATOM 0 HG11 VAL A 7 -2.547 12.707 8.687 1.00 2.93 H new ATOM 0 HG12 VAL A 7 -1.418 11.333 8.753 1.00 2.93 H new ATOM 0 HG13 VAL A 7 -2.619 11.436 7.444 1.00 2.93 H new ATOM 0 HG21 VAL A 7 -4.953 12.375 9.173 1.00 3.65 H new ATOM 0 HG22 VAL A 7 -5.052 11.084 7.952 1.00 3.65 H new ATOM 0 HG23 VAL A 7 -5.570 10.767 9.625 1.00 3.65 H new HETATM 104 N SEP A 8 -2.236 9.247 6.935 1.00 2.62 N HETATM 105 CA SEP A 8 -2.164 8.960 5.468 1.00 2.52 C HETATM 106 CB SEP A 8 -3.033 10.032 4.803 1.00 2.98 C HETATM 107 OG SEP A 8 -3.774 9.443 3.726 1.00 3.23 O HETATM 108 C SEP A 8 -0.712 9.064 4.992 1.00 2.10 C HETATM 109 O SEP A 8 -0.144 8.107 4.506 1.00 1.81 O HETATM 110 P SEP A 8 -5.307 8.991 3.930 1.00 3.75 P HETATM 111 O1P SEP A 8 -5.935 9.908 4.908 1.00 4.08 O HETATM 112 O2P SEP A 8 -5.917 8.809 2.594 1.00 4.01 O HETATM 113 O3P SEP A 8 -5.161 7.544 4.618 1.00 3.72 O HETATM 0 HB3 SEP A 8 -3.715 10.467 5.533 1.00 2.98 H new HETATM 0 HB2 SEP A 8 -2.407 10.842 4.428 1.00 2.98 H new HETATM 0 HA SEP A 8 -2.512 7.957 5.222 1.00 2.52 H new ATOM 119 N SER A 9 -0.119 10.225 5.157 1.00 2.16 N ATOM 120 CA SER A 9 1.309 10.455 4.748 1.00 2.00 C ATOM 121 C SER A 9 1.513 10.239 3.244 1.00 2.10 C ATOM 122 O SER A 9 1.423 9.135 2.754 1.00 1.95 O ATOM 123 CB SER A 9 2.138 9.448 5.542 1.00 1.65 C ATOM 124 OG SER A 9 1.936 9.661 6.936 1.00 1.86 O ATOM 0 H SER A 9 -0.574 11.041 5.567 1.00 2.16 H new ATOM 0 HA SER A 9 1.605 11.484 4.952 1.00 2.00 H new ATOM 0 HB2 SER A 9 1.850 8.432 5.273 1.00 1.65 H new ATOM 0 HB3 SER A 9 3.194 9.556 5.296 1.00 1.65 H new ATOM 0 HG SER A 9 1.371 8.946 7.298 1.00 1.86 H new ATOM 130 N TYR A 10 1.821 11.297 2.531 1.00 2.45 N ATOM 131 CA TYR A 10 2.077 11.221 1.051 1.00 2.78 C ATOM 132 C TYR A 10 0.979 10.428 0.301 1.00 2.80 C ATOM 133 O TYR A 10 0.019 9.958 0.882 1.00 2.75 O ATOM 134 CB TYR A 10 3.490 10.591 0.947 1.00 2.64 C ATOM 135 CG TYR A 10 3.463 9.189 0.378 1.00 2.26 C ATOM 136 CD1 TYR A 10 3.324 8.087 1.229 1.00 1.77 C ATOM 137 CD2 TYR A 10 3.598 8.997 -0.998 1.00 2.47 C ATOM 138 CE1 TYR A 10 3.316 6.793 0.698 1.00 1.48 C ATOM 139 CE2 TYR A 10 3.587 7.704 -1.530 1.00 2.23 C ATOM 140 CZ TYR A 10 3.445 6.600 -0.680 1.00 1.73 C ATOM 141 OH TYR A 10 3.433 5.325 -1.201 1.00 1.59 O ATOM 0 H TYR A 10 1.908 12.235 2.921 1.00 2.45 H new ATOM 0 HA TYR A 10 2.041 12.196 0.565 1.00 2.78 H new ATOM 0 HB2 TYR A 10 4.119 11.222 0.319 1.00 2.64 H new ATOM 0 HB3 TYR A 10 3.947 10.569 1.936 1.00 2.64 H new ATOM 0 HD1 TYR A 10 3.223 8.235 2.294 1.00 1.77 H new ATOM 0 HD2 TYR A 10 3.711 9.848 -1.653 1.00 2.47 H new ATOM 0 HE1 TYR A 10 3.210 5.942 1.354 1.00 1.48 H new ATOM 0 HE2 TYR A 10 3.688 7.557 -2.595 1.00 2.23 H new ATOM 0 HH TYR A 10 2.532 4.947 -1.120 1.00 1.59 H new ATOM 151 N ARG A 11 1.106 10.308 -0.998 1.00 3.01 N ATOM 152 CA ARG A 11 0.083 9.568 -1.803 1.00 3.13 C ATOM 153 C ARG A 11 0.213 8.052 -1.566 1.00 2.57 C ATOM 154 O ARG A 11 0.681 7.618 -0.532 1.00 2.11 O ATOM 155 CB ARG A 11 0.404 9.935 -3.258 1.00 3.57 C ATOM 156 CG ARG A 11 -0.154 11.327 -3.573 1.00 4.25 C ATOM 157 CD ARG A 11 -0.898 11.291 -4.912 1.00 4.58 C ATOM 158 NE ARG A 11 -2.192 11.986 -4.653 1.00 4.90 N ATOM 159 CZ ARG A 11 -2.524 13.032 -5.352 1.00 5.46 C ATOM 160 NH1 ARG A 11 -2.094 14.210 -5.001 1.00 5.82 N ATOM 161 NH2 ARG A 11 -3.285 12.899 -6.399 1.00 5.83 N ATOM 0 H ARG A 11 1.880 10.694 -1.539 1.00 3.01 H new ATOM 0 HA ARG A 11 -0.940 9.831 -1.534 1.00 3.13 H new ATOM 0 HB2 ARG A 11 1.482 9.920 -3.418 1.00 3.57 H new ATOM 0 HB3 ARG A 11 -0.029 9.197 -3.934 1.00 3.57 H new ATOM 0 HG2 ARG A 11 -0.828 11.648 -2.779 1.00 4.25 H new ATOM 0 HG3 ARG A 11 0.657 12.054 -3.615 1.00 4.25 H new ATOM 0 HD2 ARG A 11 -0.329 11.795 -5.693 1.00 4.58 H new ATOM 0 HD3 ARG A 11 -1.060 10.266 -5.246 1.00 4.58 H new ATOM 0 HE ARG A 11 -2.818 11.640 -3.926 1.00 4.90 H new ATOM 0 HH11 ARG A 11 -1.498 14.311 -4.179 1.00 5.82 H new ATOM 0 HH12 ARG A 11 -2.353 15.031 -5.548 1.00 5.82 H new ATOM 0 HH21 ARG A 11 -3.621 11.975 -6.671 1.00 5.83 H new ATOM 0 HH22 ARG A 11 -3.546 13.719 -6.947 1.00 5.83 H new ATOM 175 N GLY A 12 -0.185 7.241 -2.514 1.00 2.65 N ATOM 176 CA GLY A 12 -0.060 5.763 -2.339 1.00 2.18 C ATOM 177 C GLY A 12 0.935 5.234 -3.366 1.00 2.24 C ATOM 178 O GLY A 12 0.864 4.098 -3.793 1.00 2.17 O ATOM 0 H GLY A 12 -0.591 7.539 -3.401 1.00 2.65 H new ATOM 0 HA2 GLY A 12 0.278 5.529 -1.329 1.00 2.18 H new ATOM 0 HA3 GLY A 12 -1.030 5.283 -2.470 1.00 2.18 H new ATOM 182 N ARG A 13 1.856 6.069 -3.776 1.00 2.53 N ATOM 183 CA ARG A 13 2.859 5.657 -4.791 1.00 2.80 C ATOM 184 C ARG A 13 4.286 5.709 -4.213 1.00 2.77 C ATOM 185 O ARG A 13 5.001 6.683 -4.364 1.00 3.12 O ATOM 186 CB ARG A 13 2.665 6.660 -5.941 1.00 3.36 C ATOM 187 CG ARG A 13 2.854 8.106 -5.449 1.00 3.58 C ATOM 188 CD ARG A 13 3.374 8.983 -6.596 1.00 4.02 C ATOM 189 NE ARG A 13 4.747 8.472 -6.897 1.00 4.02 N ATOM 190 CZ ARG A 13 5.795 9.070 -6.406 1.00 4.27 C ATOM 191 NH1 ARG A 13 6.205 8.779 -5.207 1.00 4.53 N ATOM 192 NH2 ARG A 13 6.435 9.948 -7.120 1.00 4.43 N ATOM 0 H ARG A 13 1.953 7.029 -3.444 1.00 2.53 H new ATOM 0 HA ARG A 13 2.726 4.628 -5.123 1.00 2.80 H new ATOM 0 HB2 ARG A 13 3.377 6.447 -6.738 1.00 3.36 H new ATOM 0 HB3 ARG A 13 1.668 6.544 -6.365 1.00 3.36 H new ATOM 0 HG2 ARG A 13 1.908 8.500 -5.078 1.00 3.58 H new ATOM 0 HG3 ARG A 13 3.556 8.127 -4.616 1.00 3.58 H new ATOM 0 HD2 ARG A 13 2.727 8.910 -7.470 1.00 4.02 H new ATOM 0 HD3 ARG A 13 3.401 10.033 -6.306 1.00 4.02 H new ATOM 0 HE ARG A 13 4.863 7.650 -7.490 1.00 4.02 H new ATOM 0 HH11 ARG A 13 5.706 8.083 -4.652 1.00 4.53 H new ATOM 0 HH12 ARG A 13 7.025 9.246 -4.821 1.00 4.53 H new ATOM 0 HH21 ARG A 13 6.116 10.168 -8.064 1.00 4.43 H new ATOM 0 HH22 ARG A 13 7.256 10.417 -6.736 1.00 4.43 H new ATOM 206 N LYS A 14 4.703 4.661 -3.548 1.00 2.44 N ATOM 207 CA LYS A 14 6.075 4.632 -2.956 1.00 2.60 C ATOM 208 C LYS A 14 7.131 4.397 -4.050 1.00 3.08 C ATOM 209 O LYS A 14 7.868 3.426 -4.025 1.00 3.24 O ATOM 210 CB LYS A 14 6.042 3.466 -1.963 1.00 2.31 C ATOM 211 CG LYS A 14 6.103 4.009 -0.537 1.00 2.12 C ATOM 212 CD LYS A 14 5.418 3.024 0.413 1.00 1.82 C ATOM 213 CE LYS A 14 6.239 2.898 1.701 1.00 2.17 C ATOM 214 NZ LYS A 14 5.688 1.697 2.395 1.00 2.25 N ATOM 0 H LYS A 14 4.149 3.820 -3.389 1.00 2.44 H new ATOM 0 HA LYS A 14 6.341 5.572 -2.473 1.00 2.60 H new ATOM 0 HB2 LYS A 14 5.133 2.882 -2.102 1.00 2.31 H new ATOM 0 HB3 LYS A 14 6.882 2.796 -2.145 1.00 2.31 H new ATOM 0 HG2 LYS A 14 7.140 4.158 -0.237 1.00 2.12 H new ATOM 0 HG3 LYS A 14 5.613 4.981 -0.485 1.00 2.12 H new ATOM 0 HD2 LYS A 14 4.410 3.367 0.644 1.00 1.82 H new ATOM 0 HD3 LYS A 14 5.321 2.049 -0.065 1.00 1.82 H new ATOM 0 HE2 LYS A 14 7.300 2.775 1.482 1.00 2.17 H new ATOM 0 HE3 LYS A 14 6.142 3.790 2.320 1.00 2.17 H new ATOM 0 HZ1 LYS A 14 6.201 1.546 3.287 1.00 2.25 H new ATOM 0 HZ2 LYS A 14 4.679 1.845 2.597 1.00 2.25 H new ATOM 0 HZ3 LYS A 14 5.800 0.862 1.785 1.00 2.25 H new ATOM 228 N SER A 15 7.207 5.285 -5.008 1.00 3.38 N ATOM 229 CA SER A 15 8.206 5.133 -6.109 1.00 3.86 C ATOM 230 C SER A 15 8.557 6.509 -6.690 1.00 4.28 C ATOM 231 O SER A 15 7.790 7.093 -7.433 1.00 4.38 O ATOM 232 CB SER A 15 7.514 4.261 -7.158 1.00 3.79 C ATOM 233 OG SER A 15 8.411 3.244 -7.585 1.00 4.21 O ATOM 0 H SER A 15 6.616 6.114 -5.075 1.00 3.38 H new ATOM 0 HA SER A 15 9.139 4.685 -5.766 1.00 3.86 H new ATOM 0 HB2 SER A 15 6.612 3.815 -6.740 1.00 3.79 H new ATOM 0 HB3 SER A 15 7.204 4.870 -8.007 1.00 3.79 H new ATOM 0 HG SER A 15 7.972 2.681 -8.256 1.00 4.21 H new ATOM 239 N GLY A 16 9.707 7.033 -6.349 1.00 4.65 N ATOM 240 CA GLY A 16 10.111 8.375 -6.870 1.00 5.10 C ATOM 241 C GLY A 16 9.803 9.444 -5.818 1.00 5.01 C ATOM 242 O GLY A 16 8.813 10.148 -5.907 1.00 4.98 O ATOM 0 H GLY A 16 10.385 6.588 -5.731 1.00 4.65 H new ATOM 0 HA2 GLY A 16 11.175 8.380 -7.108 1.00 5.10 H new ATOM 0 HA3 GLY A 16 9.576 8.594 -7.794 1.00 5.10 H new ATOM 246 N ASN A 17 10.643 9.568 -4.822 1.00 4.99 N ATOM 247 CA ASN A 17 10.407 10.589 -3.754 1.00 4.94 C ATOM 248 C ASN A 17 11.456 11.711 -3.831 1.00 4.63 C ATOM 249 O ASN A 17 11.790 12.328 -2.836 1.00 4.55 O ATOM 250 CB ASN A 17 10.544 9.816 -2.441 1.00 5.21 C ATOM 251 CG ASN A 17 9.620 10.425 -1.385 1.00 5.35 C ATOM 252 OD1 ASN A 17 8.615 9.842 -1.033 1.00 5.65 O ATOM 253 ND2 ASN A 17 9.917 11.582 -0.862 1.00 5.23 N ATOM 0 H ASN A 17 11.485 9.005 -4.701 1.00 4.99 H new ATOM 0 HA ASN A 17 9.433 11.069 -3.853 1.00 4.94 H new ATOM 0 HB2 ASN A 17 10.292 8.767 -2.597 1.00 5.21 H new ATOM 0 HB3 ASN A 17 11.577 9.847 -2.096 1.00 5.21 H new ATOM 0 HD21 ASN A 17 9.305 11.996 -0.158 1.00 5.23 H new ATOM 0 HD22 ASN A 17 10.761 12.073 -1.157 1.00 5.23 H new ATOM 260 N LYS A 18 11.975 11.978 -5.002 1.00 4.50 N ATOM 261 CA LYS A 18 13.000 13.054 -5.155 1.00 4.24 C ATOM 262 C LYS A 18 12.333 14.373 -5.579 1.00 4.11 C ATOM 263 O LYS A 18 11.940 14.526 -6.723 1.00 3.91 O ATOM 264 CB LYS A 18 13.935 12.545 -6.258 1.00 3.93 C ATOM 265 CG LYS A 18 15.389 12.686 -5.808 1.00 3.97 C ATOM 266 CD LYS A 18 16.044 13.859 -6.548 1.00 3.58 C ATOM 267 CE LYS A 18 16.424 13.428 -7.970 1.00 3.27 C ATOM 268 NZ LYS A 18 15.829 14.466 -8.861 1.00 2.91 N ATOM 0 H LYS A 18 11.731 11.493 -5.865 1.00 4.50 H new ATOM 0 HA LYS A 18 13.531 13.257 -4.225 1.00 4.24 H new ATOM 0 HB2 LYS A 18 13.714 11.502 -6.483 1.00 3.93 H new ATOM 0 HB3 LYS A 18 13.772 13.110 -7.176 1.00 3.93 H new ATOM 0 HG2 LYS A 18 15.433 12.852 -4.732 1.00 3.97 H new ATOM 0 HG3 LYS A 18 15.934 11.764 -6.011 1.00 3.97 H new ATOM 0 HD2 LYS A 18 15.359 14.706 -6.586 1.00 3.58 H new ATOM 0 HD3 LYS A 18 16.931 14.191 -6.009 1.00 3.58 H new ATOM 0 HE2 LYS A 18 17.506 13.377 -8.091 1.00 3.27 H new ATOM 0 HE3 LYS A 18 16.031 12.438 -8.200 1.00 3.27 H new ATOM 0 HZ1 LYS A 18 16.061 14.248 -9.851 1.00 2.91 H new ATOM 0 HZ2 LYS A 18 14.796 14.475 -8.742 1.00 2.91 H new ATOM 0 HZ3 LYS A 18 16.214 15.399 -8.612 1.00 2.91 H new ATOM 282 N PRO A 19 12.233 15.291 -4.642 1.00 4.30 N ATOM 283 CA PRO A 19 11.602 16.597 -4.990 1.00 4.22 C ATOM 284 C PRO A 19 12.505 17.465 -5.899 1.00 3.81 C ATOM 285 O PRO A 19 11.988 18.194 -6.725 1.00 3.68 O ATOM 286 CB PRO A 19 11.326 17.259 -3.639 1.00 4.60 C ATOM 287 CG PRO A 19 12.281 16.622 -2.692 1.00 4.79 C ATOM 288 CD PRO A 19 12.509 15.217 -3.192 1.00 4.70 C ATOM 0 HA PRO A 19 10.691 16.467 -5.574 1.00 4.22 H new ATOM 0 HB2 PRO A 19 11.481 18.337 -3.689 1.00 4.60 H new ATOM 0 HB3 PRO A 19 10.294 17.099 -3.325 1.00 4.60 H new ATOM 0 HG2 PRO A 19 13.218 17.177 -2.655 1.00 4.79 H new ATOM 0 HG3 PRO A 19 11.876 16.612 -1.680 1.00 4.79 H new ATOM 0 HD2 PRO A 19 13.530 14.888 -2.999 1.00 4.70 H new ATOM 0 HD3 PRO A 19 11.846 14.507 -2.697 1.00 4.70 H new ATOM 296 N PRO A 20 13.816 17.359 -5.752 1.00 3.70 N ATOM 297 CA PRO A 20 14.673 18.185 -6.659 1.00 3.37 C ATOM 298 C PRO A 20 14.818 17.478 -8.015 1.00 2.95 C ATOM 299 O PRO A 20 15.889 17.028 -8.386 1.00 2.93 O ATOM 300 CB PRO A 20 16.018 18.271 -5.940 1.00 3.62 C ATOM 301 CG PRO A 20 16.063 17.062 -5.076 1.00 3.95 C ATOM 302 CD PRO A 20 14.645 16.748 -4.693 1.00 4.05 C ATOM 0 HA PRO A 20 14.257 19.173 -6.859 1.00 3.37 H new ATOM 0 HB2 PRO A 20 16.846 18.282 -6.649 1.00 3.62 H new ATOM 0 HB3 PRO A 20 16.093 19.183 -5.348 1.00 3.62 H new ATOM 0 HG2 PRO A 20 16.514 16.224 -5.607 1.00 3.95 H new ATOM 0 HG3 PRO A 20 16.672 17.243 -4.190 1.00 3.95 H new ATOM 0 HD2 PRO A 20 14.481 15.672 -4.636 1.00 4.05 H new ATOM 0 HD3 PRO A 20 14.401 17.160 -3.714 1.00 4.05 H new ATOM 310 N SER A 21 13.741 17.362 -8.751 1.00 2.75 N ATOM 311 CA SER A 21 13.798 16.672 -10.076 1.00 2.39 C ATOM 312 C SER A 21 13.386 17.631 -11.198 1.00 2.15 C ATOM 313 O SER A 21 12.547 18.493 -11.015 1.00 2.43 O ATOM 314 CB SER A 21 12.808 15.511 -9.962 1.00 2.69 C ATOM 315 OG SER A 21 13.281 14.589 -8.981 1.00 2.95 O ATOM 0 H SER A 21 12.821 17.717 -8.490 1.00 2.75 H new ATOM 0 HA SER A 21 14.803 16.326 -10.317 1.00 2.39 H new ATOM 0 HB2 SER A 21 11.822 15.883 -9.684 1.00 2.69 H new ATOM 0 HB3 SER A 21 12.700 15.013 -10.925 1.00 2.69 H new ATOM 0 HG SER A 21 12.610 14.491 -8.274 1.00 2.95 H new ATOM 321 N LYS A 22 13.981 17.491 -12.356 1.00 1.86 N ATOM 322 CA LYS A 22 13.645 18.393 -13.497 1.00 1.92 C ATOM 323 C LYS A 22 13.378 17.567 -14.762 1.00 1.96 C ATOM 324 O LYS A 22 14.292 17.102 -15.415 1.00 1.86 O ATOM 325 CB LYS A 22 14.885 19.277 -13.676 1.00 1.81 C ATOM 326 CG LYS A 22 14.793 20.496 -12.750 1.00 1.74 C ATOM 327 CD LYS A 22 15.397 20.158 -11.381 1.00 1.35 C ATOM 328 CE LYS A 22 16.924 20.232 -11.456 1.00 1.34 C ATOM 329 NZ LYS A 22 17.410 19.218 -10.475 1.00 1.62 N ATOM 0 H LYS A 22 14.689 16.786 -12.560 1.00 1.86 H new ATOM 0 HA LYS A 22 12.748 18.984 -13.312 1.00 1.92 H new ATOM 0 HB2 LYS A 22 15.786 18.706 -13.451 1.00 1.81 H new ATOM 0 HB3 LYS A 22 14.964 19.602 -14.713 1.00 1.81 H new ATOM 0 HG2 LYS A 22 15.322 21.340 -13.192 1.00 1.74 H new ATOM 0 HG3 LYS A 22 13.752 20.798 -12.634 1.00 1.74 H new ATOM 0 HD2 LYS A 22 15.027 20.854 -10.628 1.00 1.35 H new ATOM 0 HD3 LYS A 22 15.087 19.160 -11.073 1.00 1.35 H new ATOM 0 HE2 LYS A 22 17.281 20.010 -12.462 1.00 1.34 H new ATOM 0 HE3 LYS A 22 17.283 21.229 -11.203 1.00 1.34 H new ATOM 0 HZ1 LYS A 22 18.430 19.347 -10.319 1.00 1.62 H new ATOM 0 HZ2 LYS A 22 16.904 19.336 -9.574 1.00 1.62 H new ATOM 0 HZ3 LYS A 22 17.235 18.263 -10.848 1.00 1.62 H new ATOM 343 N THR A 23 12.129 17.387 -15.107 1.00 2.36 N ATOM 344 CA THR A 23 11.788 16.589 -16.333 1.00 2.50 C ATOM 345 C THR A 23 11.883 17.459 -17.600 1.00 3.17 C ATOM 346 O THR A 23 11.980 16.949 -18.699 1.00 3.50 O ATOM 347 CB THR A 23 10.348 16.096 -16.118 1.00 2.90 C ATOM 348 OG1 THR A 23 10.042 15.098 -17.082 1.00 2.87 O ATOM 349 CG2 THR A 23 9.360 17.259 -16.260 1.00 3.76 C ATOM 0 H THR A 23 11.327 17.756 -14.596 1.00 2.36 H new ATOM 0 HA THR A 23 12.481 15.760 -16.476 1.00 2.50 H new ATOM 0 HB THR A 23 10.263 15.680 -15.114 1.00 2.90 H new ATOM 0 HG1 THR A 23 9.125 14.781 -16.945 1.00 2.87 H new ATOM 0 HG21 THR A 23 8.344 16.895 -16.105 1.00 3.76 H new ATOM 0 HG22 THR A 23 9.589 18.023 -15.517 1.00 3.76 H new ATOM 0 HG23 THR A 23 9.443 17.687 -17.259 1.00 3.76 H new ATOM 357 N CYS A 24 11.862 18.763 -17.454 1.00 3.47 N ATOM 358 CA CYS A 24 11.961 19.657 -18.650 1.00 4.26 C ATOM 359 C CYS A 24 13.435 19.851 -19.041 1.00 4.29 C ATOM 360 O CYS A 24 13.758 20.043 -20.198 1.00 4.87 O ATOM 361 CB CYS A 24 11.337 20.984 -18.210 1.00 4.79 C ATOM 362 SG CYS A 24 11.036 22.021 -19.662 1.00 6.02 S ATOM 0 H CYS A 24 11.781 19.246 -16.559 1.00 3.47 H new ATOM 0 HA CYS A 24 11.453 19.243 -19.521 1.00 4.26 H new ATOM 0 HB2 CYS A 24 10.402 20.800 -17.681 1.00 4.79 H new ATOM 0 HB3 CYS A 24 12.001 21.497 -17.515 1.00 4.79 H new ATOM 0 HG CYS A 24 10.504 23.147 -19.288 1.00 6.02 H new ATOM 368 N LEU A 25 14.328 19.791 -18.080 1.00 3.83 N ATOM 369 CA LEU A 25 15.783 19.960 -18.381 1.00 4.14 C ATOM 370 C LEU A 25 16.529 18.641 -18.132 1.00 3.67 C ATOM 371 O LEU A 25 15.922 17.605 -17.935 1.00 3.02 O ATOM 372 CB LEU A 25 16.260 21.046 -17.412 1.00 4.22 C ATOM 373 CG LEU A 25 15.839 22.423 -17.928 1.00 4.90 C ATOM 374 CD1 LEU A 25 15.902 23.436 -16.784 1.00 4.71 C ATOM 375 CD2 LEU A 25 16.790 22.862 -19.044 1.00 5.66 C ATOM 0 H LEU A 25 14.108 19.631 -17.097 1.00 3.83 H new ATOM 0 HA LEU A 25 15.966 20.234 -19.420 1.00 4.14 H new ATOM 0 HB2 LEU A 25 15.838 20.874 -16.422 1.00 4.22 H new ATOM 0 HB3 LEU A 25 17.344 21.003 -17.308 1.00 4.22 H new ATOM 0 HG LEU A 25 14.821 22.370 -18.315 1.00 4.90 H new ATOM 0 HD11 LEU A 25 15.602 24.418 -17.150 1.00 4.71 H new ATOM 0 HD12 LEU A 25 15.228 23.125 -15.985 1.00 4.71 H new ATOM 0 HD13 LEU A 25 16.921 23.488 -16.400 1.00 4.71 H new ATOM 0 HD21 LEU A 25 16.491 23.843 -19.412 1.00 5.66 H new ATOM 0 HD22 LEU A 25 17.807 22.915 -18.655 1.00 5.66 H new ATOM 0 HD23 LEU A 25 16.751 22.141 -19.860 1.00 5.66 H new ATOM 387 N LYS A 26 17.838 18.668 -18.140 1.00 4.20 N ATOM 388 CA LYS A 26 18.618 17.408 -17.903 1.00 4.15 C ATOM 389 C LYS A 26 19.096 17.326 -16.441 1.00 3.79 C ATOM 390 O LYS A 26 20.222 16.954 -16.168 1.00 4.35 O ATOM 391 CB LYS A 26 19.806 17.479 -18.876 1.00 5.16 C ATOM 392 CG LYS A 26 20.756 18.617 -18.482 1.00 5.67 C ATOM 393 CD LYS A 26 21.115 19.435 -19.725 1.00 6.45 C ATOM 394 CE LYS A 26 22.137 20.516 -19.357 1.00 7.12 C ATOM 395 NZ LYS A 26 21.380 21.799 -19.412 1.00 7.05 N ATOM 0 H LYS A 26 18.401 19.503 -18.299 1.00 4.20 H new ATOM 0 HA LYS A 26 18.015 16.516 -18.073 1.00 4.15 H new ATOM 0 HB2 LYS A 26 20.344 16.531 -18.872 1.00 5.16 H new ATOM 0 HB3 LYS A 26 19.443 17.636 -19.892 1.00 5.16 H new ATOM 0 HG2 LYS A 26 20.285 19.257 -17.736 1.00 5.67 H new ATOM 0 HG3 LYS A 26 21.659 18.210 -18.028 1.00 5.67 H new ATOM 0 HD2 LYS A 26 21.524 18.782 -20.496 1.00 6.45 H new ATOM 0 HD3 LYS A 26 20.218 19.895 -20.140 1.00 6.45 H new ATOM 0 HE2 LYS A 26 22.552 20.345 -18.364 1.00 7.12 H new ATOM 0 HE3 LYS A 26 22.974 20.522 -20.055 1.00 7.12 H new ATOM 0 HZ1 LYS A 26 21.961 22.562 -19.011 1.00 7.05 H new ATOM 0 HZ2 LYS A 26 21.148 22.023 -20.401 1.00 7.05 H new ATOM 0 HZ3 LYS A 26 20.502 21.708 -18.863 1.00 7.05 H new ATOM 409 N GLU A 27 18.233 17.657 -15.503 1.00 2.98 N ATOM 410 CA GLU A 27 18.600 17.598 -14.047 1.00 2.72 C ATOM 411 C GLU A 27 19.992 18.205 -13.797 1.00 3.52 C ATOM 412 O GLU A 27 20.813 17.638 -13.099 1.00 3.95 O ATOM 413 CB GLU A 27 18.575 16.109 -13.698 1.00 2.71 C ATOM 414 CG GLU A 27 17.128 15.670 -13.449 1.00 1.95 C ATOM 415 CD GLU A 27 16.826 15.709 -11.950 1.00 2.13 C ATOM 416 OE1 GLU A 27 16.794 16.798 -11.398 1.00 2.03 O ATOM 417 OE2 GLU A 27 16.621 14.650 -11.378 1.00 2.65 O ATOM 0 H GLU A 27 17.280 17.969 -15.687 1.00 2.98 H new ATOM 0 HA GLU A 27 17.912 18.175 -13.429 1.00 2.72 H new ATOM 0 HB2 GLU A 27 19.009 15.526 -14.510 1.00 2.71 H new ATOM 0 HB3 GLU A 27 19.181 15.921 -12.812 1.00 2.71 H new ATOM 0 HG2 GLU A 27 16.442 16.326 -13.985 1.00 1.95 H new ATOM 0 HG3 GLU A 27 16.972 14.662 -13.835 1.00 1.95 H new ATOM 424 N GLU A 28 20.256 19.359 -14.356 1.00 3.88 N ATOM 425 CA GLU A 28 21.585 20.015 -14.155 1.00 4.67 C ATOM 426 C GLU A 28 21.532 20.995 -12.968 1.00 4.39 C ATOM 427 O GLU A 28 22.540 21.281 -12.350 1.00 4.93 O ATOM 428 CB GLU A 28 21.879 20.747 -15.477 1.00 5.24 C ATOM 429 CG GLU A 28 21.017 22.015 -15.608 1.00 4.84 C ATOM 430 CD GLU A 28 19.678 21.674 -16.266 1.00 5.09 C ATOM 431 OE1 GLU A 28 19.617 21.687 -17.485 1.00 5.75 O ATOM 432 OE2 GLU A 28 18.738 21.400 -15.537 1.00 4.70 O ATOM 0 H GLU A 28 19.605 19.878 -14.946 1.00 3.88 H new ATOM 0 HA GLU A 28 22.368 19.295 -13.917 1.00 4.67 H new ATOM 0 HB2 GLU A 28 22.935 21.014 -15.522 1.00 5.24 H new ATOM 0 HB3 GLU A 28 21.683 20.081 -16.317 1.00 5.24 H new ATOM 0 HG2 GLU A 28 20.847 22.452 -14.624 1.00 4.84 H new ATOM 0 HG3 GLU A 28 21.543 22.762 -16.202 1.00 4.84 H new ATOM 439 N MET A 29 20.368 21.506 -12.646 1.00 3.61 N ATOM 440 CA MET A 29 20.250 22.459 -11.499 1.00 3.33 C ATOM 441 C MET A 29 19.656 21.744 -10.275 1.00 2.79 C ATOM 442 O MET A 29 19.663 20.528 -10.195 1.00 2.75 O ATOM 443 CB MET A 29 19.310 23.562 -12.004 1.00 3.11 C ATOM 444 CG MET A 29 19.921 24.933 -11.705 1.00 3.52 C ATOM 445 SD MET A 29 18.714 26.227 -12.090 1.00 4.05 S ATOM 446 CE MET A 29 19.547 27.580 -11.225 1.00 4.88 C ATOM 0 H MET A 29 19.493 21.303 -13.130 1.00 3.61 H new ATOM 0 HA MET A 29 21.214 22.861 -11.185 1.00 3.33 H new ATOM 0 HB2 MET A 29 19.146 23.452 -13.076 1.00 3.11 H new ATOM 0 HB3 MET A 29 18.337 23.473 -11.522 1.00 3.11 H new ATOM 0 HG2 MET A 29 20.212 24.993 -10.656 1.00 3.52 H new ATOM 0 HG3 MET A 29 20.826 25.077 -12.296 1.00 3.52 H new ATOM 0 HE1 MET A 29 18.964 28.495 -11.334 1.00 4.88 H new ATOM 0 HE2 MET A 29 19.641 27.333 -10.168 1.00 4.88 H new ATOM 0 HE3 MET A 29 20.539 27.729 -11.652 1.00 4.88 H new ATOM 456 N ALA A 30 19.139 22.486 -9.325 1.00 2.58 N ATOM 457 CA ALA A 30 18.542 21.845 -8.111 1.00 2.48 C ATOM 458 C ALA A 30 17.060 21.522 -8.353 1.00 1.83 C ATOM 459 O ALA A 30 16.678 20.385 -8.123 1.00 1.85 O ATOM 460 CB ALA A 30 18.694 22.881 -6.994 1.00 2.94 C ATOM 461 OXT ALA A 30 16.334 22.409 -8.773 1.00 1.69 O ATOM 0 H ALA A 30 19.105 23.505 -9.338 1.00 2.58 H new ATOM 0 HA ALA A 30 19.033 20.905 -7.860 1.00 2.48 H new ATOM 0 HB1 ALA A 30 18.278 22.482 -6.069 1.00 2.94 H new ATOM 0 HB2 ALA A 30 19.750 23.107 -6.849 1.00 2.94 H new ATOM 0 HB3 ALA A 30 18.162 23.792 -7.268 1.00 2.94 H new TER 467 ALA A 30