USER MOD reduce.3.24.130724 H: found=0, std=0, add=242, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 243 hydrogens (0 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 Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 180:sc= -1.78 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ -130:sc= 1.24 (180deg=0.457) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 170:sc= -0.226 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 ASN : amide:sc= -0.0125 X(o=-0.013,f=0) USER MOD Single : A 25 ASN : amide:sc= 0.0873 X(o=0.087,f=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 13 N VAL A 2 -12.161 2.559 7.327 1.00 0.00 N ATOM 14 CA VAL A 2 -11.174 1.509 7.560 1.00 0.00 C ATOM 15 C VAL A 2 -10.064 1.559 6.518 1.00 0.00 C ATOM 16 O VAL A 2 -10.174 2.254 5.508 1.00 0.00 O ATOM 17 CB VAL A 2 -11.810 0.100 7.546 1.00 0.00 C ATOM 18 CG1 VAL A 2 -11.160 -0.789 8.597 1.00 0.00 C ATOM 19 CG2 VAL A 2 -13.316 0.174 7.762 1.00 0.00 C ATOM 0 HA VAL A 2 -10.757 1.694 8.550 1.00 0.00 H new ATOM 0 HB VAL A 2 -11.635 -0.339 6.564 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -11.620 -1.777 8.573 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -10.094 -0.880 8.388 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -11.300 -0.348 9.584 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -13.736 -0.832 7.747 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -13.523 0.639 8.726 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -13.769 0.768 6.968 1.00 0.00 H new ATOM 29 N CYS A 3 -8.996 0.817 6.775 1.00 0.00 N ATOM 30 CA CYS A 3 -7.856 0.768 5.868 1.00 0.00 C ATOM 31 C CYS A 3 -8.266 0.227 4.502 1.00 0.00 C ATOM 32 O CYS A 3 -9.063 -0.706 4.403 1.00 0.00 O ATOM 33 CB CYS A 3 -6.748 -0.102 6.467 1.00 0.00 C ATOM 34 SG CYS A 3 -5.336 -0.400 5.352 1.00 0.00 S ATOM 0 H CYS A 3 -8.894 0.238 7.608 1.00 0.00 H new ATOM 0 HA CYS A 3 -7.483 1.783 5.733 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -6.382 0.373 7.377 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -7.174 -1.062 6.758 1.00 0.00 H new ATOM 39 N VAL A 4 -7.707 0.818 3.451 1.00 0.00 N ATOM 40 CA VAL A 4 -8.003 0.398 2.088 1.00 0.00 C ATOM 41 C VAL A 4 -6.736 -0.066 1.378 1.00 0.00 C ATOM 42 O VAL A 4 -5.716 0.621 1.397 1.00 0.00 O ATOM 43 CB VAL A 4 -8.645 1.538 1.278 1.00 0.00 C ATOM 44 CG1 VAL A 4 -9.095 1.040 -0.088 1.00 0.00 C ATOM 45 CG2 VAL A 4 -9.811 2.145 2.043 1.00 0.00 C ATOM 0 H VAL A 4 -7.045 1.591 3.519 1.00 0.00 H new ATOM 0 HA VAL A 4 -8.708 -0.431 2.152 1.00 0.00 H new ATOM 0 HB VAL A 4 -7.896 2.315 1.125 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -9.546 1.862 -0.644 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -8.235 0.659 -0.638 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -9.827 0.242 0.039 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -10.253 2.949 1.455 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -10.562 1.378 2.230 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -9.455 2.543 2.993 1.00 0.00 H new ATOM 55 N TYR A 5 -6.806 -1.238 0.759 1.00 0.00 N ATOM 56 CA TYR A 5 -5.662 -1.797 0.048 1.00 0.00 C ATOM 57 C TYR A 5 -5.238 -0.897 -1.112 1.00 0.00 C ATOM 58 O TYR A 5 -4.053 -0.615 -1.290 1.00 0.00 O ATOM 59 CB TYR A 5 -5.997 -3.202 -0.458 1.00 0.00 C ATOM 60 CG TYR A 5 -5.152 -3.662 -1.629 1.00 0.00 C ATOM 61 CD1 TYR A 5 -5.469 -3.286 -2.928 1.00 0.00 C ATOM 62 CD2 TYR A 5 -4.040 -4.471 -1.433 1.00 0.00 C ATOM 63 CE1 TYR A 5 -4.702 -3.703 -3.999 1.00 0.00 C ATOM 64 CE2 TYR A 5 -3.267 -4.891 -2.499 1.00 0.00 C ATOM 65 CZ TYR A 5 -3.602 -4.505 -3.779 1.00 0.00 C ATOM 66 OH TYR A 5 -2.836 -4.923 -4.843 1.00 0.00 O ATOM 0 H TYR A 5 -7.643 -1.820 0.735 1.00 0.00 H new ATOM 0 HA TYR A 5 -4.824 -1.860 0.743 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -5.876 -3.909 0.362 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -7.047 -3.230 -0.750 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -6.329 -2.657 -3.104 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -3.775 -4.777 -0.432 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -4.963 -3.402 -5.003 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -2.405 -5.519 -2.330 1.00 0.00 H new ATOM 0 HH TYR A 5 -2.099 -5.480 -4.516 1.00 0.00 H new ATOM 76 N ARG A 6 -6.210 -0.464 -1.906 1.00 0.00 N ATOM 77 CA ARG A 6 -5.936 0.386 -3.057 1.00 0.00 C ATOM 78 C ARG A 6 -5.494 1.786 -2.639 1.00 0.00 C ATOM 79 O ARG A 6 -4.598 2.369 -3.250 1.00 0.00 O ATOM 80 CB ARG A 6 -7.172 0.478 -3.948 1.00 0.00 C ATOM 81 CG ARG A 6 -6.846 0.575 -5.431 1.00 0.00 C ATOM 82 CD ARG A 6 -7.611 -0.458 -6.245 1.00 0.00 C ATOM 83 NE ARG A 6 -8.716 0.142 -6.990 1.00 0.00 N ATOM 84 CZ ARG A 6 -9.578 -0.554 -7.728 1.00 0.00 C ATOM 85 NH1 ARG A 6 -9.469 -1.874 -7.820 1.00 0.00 N ATOM 86 NH2 ARG A 6 -10.553 0.071 -8.374 1.00 0.00 N ATOM 0 H ARG A 6 -7.196 -0.688 -1.773 1.00 0.00 H new ATOM 0 HA ARG A 6 -5.117 -0.070 -3.613 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -7.798 -0.398 -3.778 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -7.757 1.350 -3.655 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -7.088 1.575 -5.792 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -5.775 0.434 -5.578 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -6.930 -0.949 -6.940 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -7.999 -1.229 -5.580 1.00 0.00 H new ATOM 0 HE ARG A 6 -8.834 1.154 -6.942 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -8.722 -2.360 -7.324 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -10.132 -2.402 -8.387 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -10.642 1.085 -8.305 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -11.214 -0.462 -8.940 1.00 0.00 H new ATOM 100 N THR A 7 -6.121 2.324 -1.597 1.00 0.00 N ATOM 101 CA THR A 7 -5.781 3.655 -1.114 1.00 0.00 C ATOM 102 C THR A 7 -4.434 3.633 -0.414 1.00 0.00 C ATOM 103 O THR A 7 -3.620 4.542 -0.574 1.00 0.00 O ATOM 104 CB THR A 7 -6.859 4.172 -0.161 1.00 0.00 C ATOM 105 OG1 THR A 7 -8.141 3.721 -0.562 1.00 0.00 O ATOM 106 CG2 THR A 7 -6.909 5.682 -0.077 1.00 0.00 C ATOM 0 H THR A 7 -6.864 1.860 -1.074 1.00 0.00 H new ATOM 0 HA THR A 7 -5.723 4.327 -1.970 1.00 0.00 H new ATOM 0 HB THR A 7 -6.591 3.778 0.819 1.00 0.00 H new ATOM 0 HG1 THR A 7 -8.817 4.061 0.061 1.00 0.00 H new ATOM 0 HG21 THR A 7 -7.695 5.982 0.616 1.00 0.00 H new ATOM 0 HG22 THR A 7 -5.950 6.059 0.278 1.00 0.00 H new ATOM 0 HG23 THR A 7 -7.118 6.095 -1.064 1.00 0.00 H new ATOM 114 N CYS A 8 -4.203 2.577 0.352 1.00 0.00 N ATOM 115 CA CYS A 8 -2.946 2.419 1.074 1.00 0.00 C ATOM 116 C CYS A 8 -1.808 2.150 0.097 1.00 0.00 C ATOM 117 O CYS A 8 -0.719 2.717 0.217 1.00 0.00 O ATOM 118 CB CYS A 8 -3.051 1.277 2.088 1.00 0.00 C ATOM 119 SG CYS A 8 -1.745 1.283 3.359 1.00 0.00 S ATOM 0 H CYS A 8 -4.868 1.816 0.491 1.00 0.00 H new ATOM 0 HA CYS A 8 -2.737 3.344 1.612 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -4.022 1.332 2.581 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.018 0.328 1.554 1.00 0.00 H new ATOM 124 N ASP A 9 -2.074 1.287 -0.878 1.00 0.00 N ATOM 125 CA ASP A 9 -1.084 0.941 -1.887 1.00 0.00 C ATOM 126 C ASP A 9 -0.693 2.169 -2.699 1.00 0.00 C ATOM 127 O ASP A 9 0.489 2.419 -2.932 1.00 0.00 O ATOM 128 CB ASP A 9 -1.627 -0.147 -2.815 1.00 0.00 C ATOM 129 CG ASP A 9 -0.550 -0.740 -3.703 1.00 0.00 C ATOM 130 OD1 ASP A 9 0.607 -0.844 -3.244 1.00 0.00 O ATOM 131 OD2 ASP A 9 -0.865 -1.100 -4.857 1.00 0.00 O ATOM 0 H ASP A 9 -2.971 0.814 -0.989 1.00 0.00 H new ATOM 0 HA ASP A 9 -0.197 0.562 -1.379 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -2.078 -0.939 -2.217 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -2.418 0.272 -3.438 1.00 0.00 H new ATOM 136 N LYS A 10 -1.692 2.935 -3.127 1.00 0.00 N ATOM 137 CA LYS A 10 -1.443 4.136 -3.912 1.00 0.00 C ATOM 138 C LYS A 10 -0.727 5.194 -3.079 1.00 0.00 C ATOM 139 O LYS A 10 0.167 5.882 -3.569 1.00 0.00 O ATOM 140 CB LYS A 10 -2.752 4.696 -4.464 1.00 0.00 C ATOM 141 CG LYS A 10 -2.837 4.663 -5.981 1.00 0.00 C ATOM 142 CD LYS A 10 -2.491 6.012 -6.589 1.00 0.00 C ATOM 143 CE LYS A 10 -3.706 6.923 -6.655 1.00 0.00 C ATOM 144 NZ LYS A 10 -3.767 7.676 -7.937 1.00 0.00 N ATOM 0 H LYS A 10 -2.677 2.745 -2.944 1.00 0.00 H new ATOM 0 HA LYS A 10 -0.798 3.864 -4.747 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -3.584 4.127 -4.050 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -2.869 5.725 -4.124 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -2.157 3.904 -6.368 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -3.843 4.374 -6.284 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -1.709 6.489 -5.997 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -2.089 5.868 -7.592 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -4.612 6.328 -6.540 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -3.678 7.626 -5.822 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -4.610 8.285 -7.942 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -2.914 8.263 -8.035 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -3.819 7.006 -8.731 1.00 0.00 H new ATOM 158 N ASP A 11 -1.121 5.316 -1.814 1.00 0.00 N ATOM 159 CA ASP A 11 -0.507 6.287 -0.918 1.00 0.00 C ATOM 160 C ASP A 11 0.988 6.031 -0.795 1.00 0.00 C ATOM 161 O ASP A 11 1.803 6.934 -0.991 1.00 0.00 O ATOM 162 CB ASP A 11 -1.158 6.226 0.461 1.00 0.00 C ATOM 163 CG ASP A 11 -1.306 7.596 1.093 1.00 0.00 C ATOM 164 OD1 ASP A 11 -0.363 8.407 0.981 1.00 0.00 O ATOM 165 OD2 ASP A 11 -2.366 7.859 1.700 1.00 0.00 O ATOM 0 H ASP A 11 -1.860 4.756 -1.389 1.00 0.00 H new ATOM 0 HA ASP A 11 -0.660 7.281 -1.338 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -2.140 5.761 0.376 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -0.560 5.591 1.114 1.00 0.00 H new ATOM 170 N CYS A 12 1.343 4.793 -0.471 1.00 0.00 N ATOM 171 CA CYS A 12 2.743 4.417 -0.323 1.00 0.00 C ATOM 172 C CYS A 12 3.449 4.396 -1.675 1.00 0.00 C ATOM 173 O CYS A 12 4.569 4.890 -1.808 1.00 0.00 O ATOM 174 CB CYS A 12 2.860 3.049 0.350 1.00 0.00 C ATOM 175 SG CYS A 12 4.512 2.701 1.035 1.00 0.00 S ATOM 0 H CYS A 12 0.682 4.034 -0.306 1.00 0.00 H new ATOM 0 HA CYS A 12 3.227 5.164 0.306 1.00 0.00 H new ATOM 0 HB2 CYS A 12 2.124 2.986 1.152 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.608 2.276 -0.376 1.00 0.00 H new ATOM 180 N LYS A 13 2.789 3.822 -2.679 1.00 0.00 N ATOM 181 CA LYS A 13 3.359 3.739 -4.020 1.00 0.00 C ATOM 182 C LYS A 13 3.742 5.122 -4.536 1.00 0.00 C ATOM 183 O LYS A 13 4.804 5.302 -5.132 1.00 0.00 O ATOM 184 CB LYS A 13 2.369 3.080 -4.981 1.00 0.00 C ATOM 185 CG LYS A 13 2.405 1.561 -4.944 1.00 0.00 C ATOM 186 CD LYS A 13 1.127 0.960 -5.505 1.00 0.00 C ATOM 187 CE LYS A 13 0.944 1.308 -6.973 1.00 0.00 C ATOM 188 NZ LYS A 13 1.556 0.286 -7.867 1.00 0.00 N ATOM 0 H LYS A 13 1.861 3.409 -2.589 1.00 0.00 H new ATOM 0 HA LYS A 13 4.260 3.129 -3.965 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.361 3.417 -4.739 1.00 0.00 H new ATOM 0 HB3 LYS A 13 2.582 3.416 -5.996 1.00 0.00 H new ATOM 0 HG2 LYS A 13 3.259 1.202 -5.518 1.00 0.00 H new ATOM 0 HG3 LYS A 13 2.546 1.224 -3.917 1.00 0.00 H new ATOM 0 HD2 LYS A 13 1.151 -0.123 -5.387 1.00 0.00 H new ATOM 0 HD3 LYS A 13 0.272 1.323 -4.935 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -0.119 1.395 -7.196 1.00 0.00 H new ATOM 0 HE3 LYS A 13 1.392 2.281 -7.174 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 2.161 0.757 -8.570 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 2.130 -0.371 -7.301 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 0.805 -0.243 -8.355 1.00 0.00 H new ATOM 202 N ARG A 14 2.870 6.096 -4.301 1.00 0.00 N ATOM 203 CA ARG A 14 3.117 7.464 -4.740 1.00 0.00 C ATOM 204 C ARG A 14 4.277 8.089 -3.969 1.00 0.00 C ATOM 205 O ARG A 14 4.862 9.079 -4.407 1.00 0.00 O ATOM 206 CB ARG A 14 1.855 8.312 -4.564 1.00 0.00 C ATOM 207 CG ARG A 14 1.040 8.462 -5.839 1.00 0.00 C ATOM 208 CD ARG A 14 0.372 9.826 -5.920 1.00 0.00 C ATOM 209 NE ARG A 14 -1.080 9.718 -6.048 1.00 0.00 N ATOM 210 CZ ARG A 14 -1.922 10.716 -5.792 1.00 0.00 C ATOM 211 NH1 ARG A 14 -1.463 11.896 -5.395 1.00 0.00 N ATOM 212 NH2 ARG A 14 -3.228 10.534 -5.934 1.00 0.00 N ATOM 0 H ARG A 14 1.986 5.964 -3.809 1.00 0.00 H new ATOM 0 HA ARG A 14 3.385 7.435 -5.796 1.00 0.00 H new ATOM 0 HB2 ARG A 14 1.229 7.862 -3.794 1.00 0.00 H new ATOM 0 HB3 ARG A 14 2.139 9.301 -4.206 1.00 0.00 H new ATOM 0 HG2 ARG A 14 1.688 8.322 -6.704 1.00 0.00 H new ATOM 0 HG3 ARG A 14 0.280 7.681 -5.880 1.00 0.00 H new ATOM 0 HD2 ARG A 14 0.615 10.402 -5.027 1.00 0.00 H new ATOM 0 HD3 ARG A 14 0.771 10.375 -6.773 1.00 0.00 H new ATOM 0 HE ARG A 14 -1.470 8.826 -6.351 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -0.460 12.042 -5.285 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -2.114 12.657 -5.200 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -3.587 9.629 -6.239 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -3.874 11.299 -5.738 1.00 0.00 H new ATOM 226 N ARG A 15 4.608 7.506 -2.819 1.00 0.00 N ATOM 227 CA ARG A 15 5.698 8.012 -1.996 1.00 0.00 C ATOM 228 C ARG A 15 7.043 7.503 -2.505 1.00 0.00 C ATOM 229 O ARG A 15 7.956 8.286 -2.767 1.00 0.00 O ATOM 230 CB ARG A 15 5.498 7.596 -0.538 1.00 0.00 C ATOM 231 CG ARG A 15 6.191 8.511 0.456 1.00 0.00 C ATOM 232 CD ARG A 15 7.660 8.153 0.609 1.00 0.00 C ATOM 233 NE ARG A 15 8.167 8.478 1.940 1.00 0.00 N ATOM 234 CZ ARG A 15 9.416 8.243 2.334 1.00 0.00 C ATOM 235 NH1 ARG A 15 10.287 7.683 1.504 1.00 0.00 N ATOM 236 NH2 ARG A 15 9.796 8.569 3.562 1.00 0.00 N ATOM 0 H ARG A 15 4.137 6.685 -2.439 1.00 0.00 H new ATOM 0 HA ARG A 15 5.695 9.100 -2.058 1.00 0.00 H new ATOM 0 HB2 ARG A 15 4.431 7.576 -0.318 1.00 0.00 H new ATOM 0 HB3 ARG A 15 5.870 6.580 -0.404 1.00 0.00 H new ATOM 0 HG2 ARG A 15 6.100 9.546 0.125 1.00 0.00 H new ATOM 0 HG3 ARG A 15 5.695 8.441 1.424 1.00 0.00 H new ATOM 0 HD2 ARG A 15 7.795 7.088 0.420 1.00 0.00 H new ATOM 0 HD3 ARG A 15 8.243 8.687 -0.141 1.00 0.00 H new ATOM 0 HE ARG A 15 7.526 8.910 2.606 1.00 0.00 H new ATOM 0 HH11 ARG A 15 10.000 7.430 0.558 1.00 0.00 H new ATOM 0 HH12 ARG A 15 11.243 7.505 1.812 1.00 0.00 H new ATOM 0 HH21 ARG A 15 9.131 9.000 4.204 1.00 0.00 H new ATOM 0 HH22 ARG A 15 10.753 8.389 3.864 1.00 0.00 H new ATOM 250 N GLY A 16 7.156 6.186 -2.644 1.00 0.00 N ATOM 251 CA GLY A 16 8.391 5.595 -3.122 1.00 0.00 C ATOM 252 C GLY A 16 8.353 4.079 -3.108 1.00 0.00 C ATOM 253 O GLY A 16 9.355 3.430 -2.807 1.00 0.00 O ATOM 0 H GLY A 16 6.414 5.518 -2.434 1.00 0.00 H new ATOM 0 HA2 GLY A 16 8.587 5.941 -4.137 1.00 0.00 H new ATOM 0 HA3 GLY A 16 9.219 5.940 -2.503 1.00 0.00 H new ATOM 257 N TYR A 17 7.195 3.512 -3.434 1.00 0.00 N ATOM 258 CA TYR A 17 7.036 2.062 -3.455 1.00 0.00 C ATOM 259 C TYR A 17 6.390 1.602 -4.759 1.00 0.00 C ATOM 260 O TYR A 17 5.955 2.421 -5.569 1.00 0.00 O ATOM 261 CB TYR A 17 6.198 1.603 -2.261 1.00 0.00 C ATOM 262 CG TYR A 17 6.917 1.726 -0.936 1.00 0.00 C ATOM 263 CD1 TYR A 17 7.291 2.968 -0.440 1.00 0.00 C ATOM 264 CD2 TYR A 17 7.223 0.599 -0.184 1.00 0.00 C ATOM 265 CE1 TYR A 17 7.950 3.084 0.769 1.00 0.00 C ATOM 266 CE2 TYR A 17 7.882 0.707 1.026 1.00 0.00 C ATOM 267 CZ TYR A 17 8.243 1.951 1.498 1.00 0.00 C ATOM 268 OH TYR A 17 8.899 2.062 2.702 1.00 0.00 O ATOM 0 H TYR A 17 6.355 4.033 -3.687 1.00 0.00 H new ATOM 0 HA TYR A 17 8.026 1.611 -3.387 1.00 0.00 H new ATOM 0 HB2 TYR A 17 5.281 2.191 -2.224 1.00 0.00 H new ATOM 0 HB3 TYR A 17 5.905 0.564 -2.411 1.00 0.00 H new ATOM 0 HD1 TYR A 17 7.063 3.858 -1.008 1.00 0.00 H new ATOM 0 HD2 TYR A 17 6.942 -0.377 -0.551 1.00 0.00 H new ATOM 0 HE1 TYR A 17 8.234 4.057 1.141 1.00 0.00 H new ATOM 0 HE2 TYR A 17 8.113 -0.179 1.599 1.00 0.00 H new ATOM 0 HH TYR A 17 9.028 1.170 3.088 1.00 0.00 H new ATOM 278 N ARG A 18 6.335 0.288 -4.959 1.00 0.00 N ATOM 279 CA ARG A 18 5.747 -0.274 -6.170 1.00 0.00 C ATOM 280 C ARG A 18 4.511 -1.113 -5.853 1.00 0.00 C ATOM 281 O ARG A 18 3.580 -1.183 -6.656 1.00 0.00 O ATOM 282 CB ARG A 18 6.777 -1.123 -6.918 1.00 0.00 C ATOM 283 CG ARG A 18 7.253 -2.339 -6.139 1.00 0.00 C ATOM 284 CD ARG A 18 7.572 -3.505 -7.061 1.00 0.00 C ATOM 285 NE ARG A 18 6.575 -4.568 -6.965 1.00 0.00 N ATOM 286 CZ ARG A 18 6.779 -5.817 -7.378 1.00 0.00 C ATOM 287 NH1 ARG A 18 7.942 -6.162 -7.917 1.00 0.00 N ATOM 288 NH2 ARG A 18 5.819 -6.722 -7.253 1.00 0.00 N ATOM 0 H ARG A 18 6.689 -0.405 -4.300 1.00 0.00 H new ATOM 0 HA ARG A 18 5.439 0.557 -6.804 1.00 0.00 H new ATOM 0 HB2 ARG A 18 6.344 -1.455 -7.862 1.00 0.00 H new ATOM 0 HB3 ARG A 18 7.638 -0.501 -7.163 1.00 0.00 H new ATOM 0 HG2 ARG A 18 8.140 -2.078 -5.562 1.00 0.00 H new ATOM 0 HG3 ARG A 18 6.485 -2.638 -5.426 1.00 0.00 H new ATOM 0 HD2 ARG A 18 7.625 -3.149 -8.090 1.00 0.00 H new ATOM 0 HD3 ARG A 18 8.554 -3.906 -6.812 1.00 0.00 H new ATOM 0 HE ARG A 18 5.668 -4.340 -6.557 1.00 0.00 H new ATOM 0 HH11 ARG A 18 8.684 -5.469 -8.016 1.00 0.00 H new ATOM 0 HH12 ARG A 18 8.094 -7.120 -8.232 1.00 0.00 H new ATOM 0 HH21 ARG A 18 4.923 -6.462 -6.840 1.00 0.00 H new ATOM 0 HH22 ARG A 18 5.976 -7.679 -7.570 1.00 0.00 H new ATOM 302 N SER A 19 4.505 -1.752 -4.686 1.00 0.00 N ATOM 303 CA SER A 19 3.375 -2.585 -4.286 1.00 0.00 C ATOM 304 C SER A 19 3.137 -2.503 -2.782 1.00 0.00 C ATOM 305 O SER A 19 3.801 -1.742 -2.078 1.00 0.00 O ATOM 306 CB SER A 19 3.618 -4.038 -4.698 1.00 0.00 C ATOM 307 OG SER A 19 5.001 -4.298 -4.863 1.00 0.00 O ATOM 0 H SER A 19 5.264 -1.710 -4.006 1.00 0.00 H new ATOM 0 HA SER A 19 2.485 -2.212 -4.793 1.00 0.00 H new ATOM 0 HB2 SER A 19 3.207 -4.707 -3.942 1.00 0.00 H new ATOM 0 HB3 SER A 19 3.092 -4.248 -5.629 1.00 0.00 H new ATOM 0 HG SER A 19 5.143 -5.262 -4.967 1.00 0.00 H new ATOM 313 N GLY A 20 2.185 -3.294 -2.296 1.00 0.00 N ATOM 314 CA GLY A 20 1.877 -3.296 -0.879 1.00 0.00 C ATOM 315 C GLY A 20 0.519 -3.896 -0.573 1.00 0.00 C ATOM 316 O GLY A 20 -0.342 -3.982 -1.449 1.00 0.00 O ATOM 0 H GLY A 20 1.622 -3.933 -2.858 1.00 0.00 H new ATOM 0 HA2 GLY A 20 2.645 -3.856 -0.346 1.00 0.00 H new ATOM 0 HA3 GLY A 20 1.910 -2.273 -0.503 1.00 0.00 H new ATOM 320 N LYS A 21 0.330 -4.312 0.675 1.00 0.00 N ATOM 321 CA LYS A 21 -0.930 -4.906 1.102 1.00 0.00 C ATOM 322 C LYS A 21 -1.291 -4.451 2.512 1.00 0.00 C ATOM 323 O LYS A 21 -0.417 -4.282 3.363 1.00 0.00 O ATOM 324 CB LYS A 21 -0.840 -6.432 1.054 1.00 0.00 C ATOM 325 CG LYS A 21 -1.205 -7.020 -0.300 1.00 0.00 C ATOM 326 CD LYS A 21 -1.465 -8.515 -0.207 1.00 0.00 C ATOM 327 CE LYS A 21 -2.949 -8.831 -0.308 1.00 0.00 C ATOM 328 NZ LYS A 21 -3.284 -10.135 0.329 1.00 0.00 N ATOM 0 H LYS A 21 1.035 -4.248 1.409 1.00 0.00 H new ATOM 0 HA LYS A 21 -1.712 -4.574 0.419 1.00 0.00 H new ATOM 0 HB2 LYS A 21 0.174 -6.736 1.312 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -1.501 -6.851 1.813 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -2.092 -6.519 -0.688 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -0.398 -6.833 -1.008 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -0.928 -9.029 -1.004 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -1.075 -8.895 0.737 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -3.523 -8.036 0.169 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -3.245 -8.853 -1.357 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -4.305 -10.313 0.239 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -2.756 -10.897 -0.142 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -3.025 -10.106 1.336 1.00 0.00 H new ATOM 342 N CYS A 22 -2.583 -4.253 2.755 1.00 0.00 N ATOM 343 CA CYS A 22 -3.053 -3.817 4.063 1.00 0.00 C ATOM 344 C CYS A 22 -3.464 -5.009 4.923 1.00 0.00 C ATOM 345 O CYS A 22 -4.506 -5.623 4.693 1.00 0.00 O ATOM 346 CB CYS A 22 -4.231 -2.847 3.915 1.00 0.00 C ATOM 347 SG CYS A 22 -5.036 -2.403 5.491 1.00 0.00 S ATOM 0 H CYS A 22 -3.321 -4.388 2.064 1.00 0.00 H new ATOM 0 HA CYS A 22 -2.230 -3.302 4.559 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -3.879 -1.936 3.431 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -4.974 -3.293 3.254 1.00 0.00 H new ATOM 352 N ILE A 23 -2.645 -5.323 5.921 1.00 0.00 N ATOM 353 CA ILE A 23 -2.931 -6.432 6.820 1.00 0.00 C ATOM 354 C ILE A 23 -4.038 -6.057 7.799 1.00 0.00 C ATOM 355 O ILE A 23 -4.260 -4.877 8.077 1.00 0.00 O ATOM 356 CB ILE A 23 -1.682 -6.867 7.612 1.00 0.00 C ATOM 357 CG1 ILE A 23 -0.480 -7.015 6.675 1.00 0.00 C ATOM 358 CG2 ILE A 23 -1.950 -8.170 8.348 1.00 0.00 C ATOM 359 CD1 ILE A 23 -0.633 -8.134 5.667 1.00 0.00 C ATOM 0 H ILE A 23 -1.779 -4.825 6.127 1.00 0.00 H new ATOM 0 HA ILE A 23 -3.254 -7.268 6.200 1.00 0.00 H new ATOM 0 HB ILE A 23 -1.451 -6.097 8.348 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -0.327 -6.076 6.143 1.00 0.00 H new ATOM 0 HG13 ILE A 23 0.415 -7.194 7.271 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -1.059 -8.464 8.903 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -2.780 -8.032 9.041 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -2.203 -8.949 7.629 1.00 0.00 H new ATOM 0 HD11 ILE A 23 0.255 -8.180 5.037 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -0.756 -9.082 6.191 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -1.509 -7.947 5.046 1.00 0.00 H new ATOM 371 N ASN A 24 -4.733 -7.068 8.311 1.00 0.00 N ATOM 372 CA ASN A 24 -5.835 -6.860 9.252 1.00 0.00 C ATOM 373 C ASN A 24 -5.509 -5.821 10.321 1.00 0.00 C ATOM 374 O ASN A 24 -6.411 -5.225 10.910 1.00 0.00 O ATOM 375 CB ASN A 24 -6.223 -8.182 9.913 1.00 0.00 C ATOM 376 CG ASN A 24 -6.938 -9.118 8.959 1.00 0.00 C ATOM 377 OD1 ASN A 24 -6.446 -10.203 8.649 1.00 0.00 O ATOM 378 ND2 ASN A 24 -8.108 -8.701 8.486 1.00 0.00 N ATOM 0 H ASN A 24 -4.553 -8.047 8.090 1.00 0.00 H new ATOM 0 HA ASN A 24 -6.675 -6.475 8.674 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -5.327 -8.671 10.294 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -6.865 -7.981 10.770 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -8.635 -9.288 7.839 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -8.479 -7.794 8.770 1.00 0.00 H new ATOM 385 N ASN A 25 -4.229 -5.609 10.573 1.00 0.00 N ATOM 386 CA ASN A 25 -3.811 -4.640 11.581 1.00 0.00 C ATOM 387 C ASN A 25 -2.449 -4.030 11.256 1.00 0.00 C ATOM 388 O ASN A 25 -1.700 -3.665 12.161 1.00 0.00 O ATOM 389 CB ASN A 25 -3.766 -5.302 12.959 1.00 0.00 C ATOM 390 CG ASN A 25 -2.841 -6.503 12.994 1.00 0.00 C ATOM 391 OD1 ASN A 25 -3.275 -7.641 12.815 1.00 0.00 O ATOM 392 ND2 ASN A 25 -1.557 -6.255 13.226 1.00 0.00 N ATOM 0 H ASN A 25 -3.463 -6.089 10.100 1.00 0.00 H new ATOM 0 HA ASN A 25 -4.545 -3.834 11.584 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -3.437 -4.572 13.699 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -4.771 -5.613 13.243 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -0.887 -7.024 13.261 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -1.241 -5.296 13.369 1.00 0.00 H new ATOM 399 N ALA A 26 -2.126 -3.917 9.969 1.00 0.00 N ATOM 400 CA ALA A 26 -0.844 -3.343 9.567 1.00 0.00 C ATOM 401 C ALA A 26 -0.697 -3.284 8.050 1.00 0.00 C ATOM 402 O ALA A 26 -0.749 -4.308 7.373 1.00 0.00 O ATOM 403 CB ALA A 26 0.294 -4.148 10.170 1.00 0.00 C ATOM 0 H ALA A 26 -2.724 -4.211 9.197 1.00 0.00 H new ATOM 0 HA ALA A 26 -0.807 -2.320 9.940 1.00 0.00 H new ATOM 0 HB1 ALA A 26 1.247 -3.715 9.866 1.00 0.00 H new ATOM 0 HB2 ALA A 26 0.217 -4.129 11.257 1.00 0.00 H new ATOM 0 HB3 ALA A 26 0.236 -5.179 9.820 1.00 0.00 H new ATOM 409 N CYS A 27 -0.497 -2.080 7.522 1.00 0.00 N ATOM 410 CA CYS A 27 -0.328 -1.899 6.085 1.00 0.00 C ATOM 411 C CYS A 27 1.152 -1.826 5.722 1.00 0.00 C ATOM 412 O CYS A 27 1.877 -0.955 6.204 1.00 0.00 O ATOM 413 CB CYS A 27 -1.047 -0.633 5.614 1.00 0.00 C ATOM 414 SG CYS A 27 -1.553 -0.675 3.863 1.00 0.00 S ATOM 0 H CYS A 27 -0.448 -1.218 8.066 1.00 0.00 H new ATOM 0 HA CYS A 27 -0.768 -2.759 5.581 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.931 -0.478 6.233 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.392 0.224 5.772 1.00 0.00 H new ATOM 419 N LYS A 28 1.595 -2.749 4.875 1.00 0.00 N ATOM 420 CA LYS A 28 2.992 -2.792 4.454 1.00 0.00 C ATOM 421 C LYS A 28 3.112 -2.695 2.937 1.00 0.00 C ATOM 422 O LYS A 28 2.340 -3.309 2.201 1.00 0.00 O ATOM 423 CB LYS A 28 3.654 -4.080 4.951 1.00 0.00 C ATOM 424 CG LYS A 28 4.664 -3.854 6.066 1.00 0.00 C ATOM 425 CD LYS A 28 6.090 -4.054 5.578 1.00 0.00 C ATOM 426 CE LYS A 28 7.045 -3.058 6.217 1.00 0.00 C ATOM 427 NZ LYS A 28 7.439 -1.980 5.269 1.00 0.00 N ATOM 0 H LYS A 28 1.008 -3.477 4.467 1.00 0.00 H new ATOM 0 HA LYS A 28 3.503 -1.935 4.892 1.00 0.00 H new ATOM 0 HB2 LYS A 28 2.881 -4.763 5.305 1.00 0.00 H new ATOM 0 HB3 LYS A 28 4.153 -4.569 4.114 1.00 0.00 H new ATOM 0 HG2 LYS A 28 4.552 -2.844 6.460 1.00 0.00 H new ATOM 0 HG3 LYS A 28 4.460 -4.541 6.887 1.00 0.00 H new ATOM 0 HD2 LYS A 28 6.415 -5.069 5.807 1.00 0.00 H new ATOM 0 HD3 LYS A 28 6.123 -3.946 4.494 1.00 0.00 H new ATOM 0 HE2 LYS A 28 6.574 -2.615 7.095 1.00 0.00 H new ATOM 0 HE3 LYS A 28 7.937 -3.581 6.563 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 8.090 -1.322 5.743 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 7.911 -2.400 4.443 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 6.591 -1.464 4.958 1.00 0.00 H new ATOM 441 N CYS A 29 4.090 -1.920 2.476 1.00 0.00 N ATOM 442 CA CYS A 29 4.319 -1.742 1.047 1.00 0.00 C ATOM 443 C CYS A 29 5.728 -2.185 0.667 1.00 0.00 C ATOM 444 O CYS A 29 6.635 -2.179 1.498 1.00 0.00 O ATOM 445 CB CYS A 29 4.097 -0.281 0.639 1.00 0.00 C ATOM 446 SG CYS A 29 4.282 0.927 1.994 1.00 0.00 S ATOM 0 H CYS A 29 4.737 -1.405 3.073 1.00 0.00 H new ATOM 0 HA CYS A 29 3.602 -2.365 0.512 1.00 0.00 H new ATOM 0 HB2 CYS A 29 4.802 -0.028 -0.153 1.00 0.00 H new ATOM 0 HB3 CYS A 29 3.096 -0.184 0.218 1.00 0.00 H new ATOM 451 N TYR A 30 5.904 -2.576 -0.593 1.00 0.00 N ATOM 452 CA TYR A 30 7.204 -3.030 -1.075 1.00 0.00 C ATOM 453 C TYR A 30 7.751 -2.092 -2.152 1.00 0.00 C ATOM 454 O TYR A 30 7.031 -1.710 -3.077 1.00 0.00 O ATOM 455 CB TYR A 30 7.096 -4.451 -1.631 1.00 0.00 C ATOM 456 CG TYR A 30 6.275 -5.380 -0.767 1.00 0.00 C ATOM 457 CD1 TYR A 30 6.845 -6.039 0.315 1.00 0.00 C ATOM 458 CD2 TYR A 30 4.928 -5.598 -1.032 1.00 0.00 C ATOM 459 CE1 TYR A 30 6.097 -6.890 1.108 1.00 0.00 C ATOM 460 CE2 TYR A 30 4.174 -6.447 -0.244 1.00 0.00 C ATOM 461 CZ TYR A 30 4.763 -7.090 0.824 1.00 0.00 C ATOM 462 OH TYR A 30 4.015 -7.935 1.611 1.00 0.00 O ATOM 0 H TYR A 30 5.165 -2.587 -1.296 1.00 0.00 H new ATOM 0 HA TYR A 30 7.895 -3.025 -0.232 1.00 0.00 H new ATOM 0 HB2 TYR A 30 6.654 -4.410 -2.627 1.00 0.00 H new ATOM 0 HB3 TYR A 30 8.098 -4.865 -1.744 1.00 0.00 H new ATOM 0 HD1 TYR A 30 7.890 -5.884 0.541 1.00 0.00 H new ATOM 0 HD2 TYR A 30 4.463 -5.096 -1.867 1.00 0.00 H new ATOM 0 HE1 TYR A 30 6.556 -7.395 1.945 1.00 0.00 H new ATOM 0 HE2 TYR A 30 3.129 -6.606 -0.464 1.00 0.00 H new ATOM 0 HH TYR A 30 3.094 -7.964 1.276 1.00 0.00 H new ATOM 472 N PRO A 31 9.038 -1.707 -2.045 1.00 0.00 N ATOM 473 CA PRO A 31 9.679 -0.812 -3.009 1.00 0.00 C ATOM 474 C PRO A 31 10.155 -1.546 -4.257 1.00 0.00 C ATOM 475 O PRO A 31 10.102 -2.774 -4.326 1.00 0.00 O ATOM 476 CB PRO A 31 10.867 -0.266 -2.223 1.00 0.00 C ATOM 477 CG PRO A 31 11.246 -1.376 -1.303 1.00 0.00 C ATOM 478 CD PRO A 31 9.970 -2.111 -0.972 1.00 0.00 C ATOM 0 HA PRO A 31 8.998 -0.045 -3.379 1.00 0.00 H new ATOM 0 HB2 PRO A 31 11.692 0.001 -2.884 1.00 0.00 H new ATOM 0 HB3 PRO A 31 10.598 0.634 -1.670 1.00 0.00 H new ATOM 0 HG2 PRO A 31 11.967 -2.043 -1.776 1.00 0.00 H new ATOM 0 HG3 PRO A 31 11.716 -0.988 -0.399 1.00 0.00 H new ATOM 0 HD2 PRO A 31 10.122 -3.190 -0.961 1.00 0.00 H new ATOM 0 HD3 PRO A 31 9.592 -1.832 0.012 1.00 0.00 H new ATOM 486 N TYR A 32 10.622 -0.784 -5.242 1.00 0.00 N ATOM 487 CA TYR A 32 11.109 -1.361 -6.489 1.00 0.00 C ATOM 488 C TYR A 32 12.468 -2.024 -6.288 1.00 0.00 C ATOM 489 O TYR A 32 13.483 -1.296 -6.269 1.00 0.00 O ATOM 490 CB TYR A 32 11.208 -0.282 -7.570 1.00 0.00 C ATOM 491 CG TYR A 32 10.716 -0.736 -8.926 1.00 0.00 C ATOM 492 CD1 TYR A 32 9.535 -1.455 -9.052 1.00 0.00 C ATOM 493 CD2 TYR A 32 11.434 -0.445 -10.079 1.00 0.00 C ATOM 494 CE1 TYR A 32 9.082 -1.872 -10.290 1.00 0.00 C ATOM 495 CE2 TYR A 32 10.988 -0.857 -11.320 1.00 0.00 C ATOM 496 CZ TYR A 32 9.812 -1.570 -11.420 1.00 0.00 C ATOM 497 OH TYR A 32 9.365 -1.983 -12.654 1.00 0.00 O ATOM 498 OXT TYR A 32 12.506 -3.265 -6.150 1.00 0.00 O ATOM 0 H TYR A 32 10.673 0.234 -5.200 1.00 0.00 H new ATOM 0 HA TYR A 32 10.398 -2.123 -6.810 1.00 0.00 H new ATOM 0 HB2 TYR A 32 10.632 0.588 -7.256 1.00 0.00 H new ATOM 0 HB3 TYR A 32 12.246 0.038 -7.658 1.00 0.00 H new ATOM 0 HD1 TYR A 32 8.961 -1.692 -8.169 1.00 0.00 H new ATOM 0 HD2 TYR A 32 12.356 0.112 -10.004 1.00 0.00 H new ATOM 0 HE1 TYR A 32 8.162 -2.431 -10.371 1.00 0.00 H new ATOM 0 HE2 TYR A 32 11.557 -0.622 -12.207 1.00 0.00 H new ATOM 0 HH TYR A 32 9.994 -1.688 -13.345 1.00 0.00 H new