USER MOD reduce.3.24.130724 H: found=0, std=0, add=176, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 178 hydrogens (2 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 1 CYS N :NH3+ -122:sc= 1.03 (180deg=0.416) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 MET CE :methyl -171:sc= 0 (180deg=-0.0907) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot -67:sc= 0.59 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -0.256 -9.202 5.133 1.00 0.00 N ATOM 2 CA CYS A 1 -0.128 -8.077 4.164 1.00 0.00 C ATOM 3 C CYS A 1 -1.390 -7.972 3.317 1.00 0.00 C ATOM 4 O CYS A 1 -2.404 -8.580 3.602 1.00 0.00 O ATOM 5 CB CYS A 1 1.064 -8.313 3.244 1.00 0.00 C ATOM 6 SG CYS A 1 1.238 -10.081 2.902 1.00 0.00 S ATOM 0 H1 CYS A 1 -0.143 -8.840 6.102 1.00 0.00 H new ATOM 0 H2 CYS A 1 -1.194 -9.640 5.034 1.00 0.00 H new ATOM 0 H3 CYS A 1 0.480 -9.911 4.941 1.00 0.00 H new ATOM 0 HA CYS A 1 0.017 -7.153 4.724 1.00 0.00 H new ATOM 0 HB2 CYS A 1 0.929 -7.765 2.312 1.00 0.00 H new ATOM 0 HB3 CYS A 1 1.974 -7.932 3.708 1.00 0.00 H new ATOM 13 N LYS A 2 -1.328 -7.199 2.273 1.00 0.00 N ATOM 14 CA LYS A 2 -2.499 -7.026 1.386 1.00 0.00 C ATOM 15 C LYS A 2 -2.170 -7.571 0.000 1.00 0.00 C ATOM 16 O LYS A 2 -1.592 -8.630 -0.152 1.00 0.00 O ATOM 17 CB LYS A 2 -2.842 -5.536 1.313 1.00 0.00 C ATOM 18 CG LYS A 2 -2.823 -4.939 2.720 1.00 0.00 C ATOM 19 CD LYS A 2 -4.228 -4.455 3.087 1.00 0.00 C ATOM 20 CE LYS A 2 -4.145 -3.045 3.676 1.00 0.00 C ATOM 21 NZ LYS A 2 -5.442 -2.341 3.460 1.00 0.00 N ATOM 0 H LYS A 2 -0.500 -6.672 1.995 1.00 0.00 H new ATOM 0 HA LYS A 2 -3.357 -7.573 1.777 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -2.125 -5.018 0.677 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -3.825 -5.400 0.862 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -2.484 -5.685 3.439 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -2.117 -4.109 2.765 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -4.866 -4.454 2.203 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -4.682 -5.135 3.808 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -3.920 -3.097 4.741 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -3.334 -2.489 3.205 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -5.387 -1.382 3.860 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -5.639 -2.280 2.441 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -6.206 -2.869 3.929 1.00 0.00 H new ATOM 35 N GLY A 3 -2.544 -6.854 -1.002 1.00 0.00 N ATOM 36 CA GLY A 3 -2.287 -7.280 -2.393 1.00 0.00 C ATOM 37 C GLY A 3 -2.361 -6.046 -3.284 1.00 0.00 C ATOM 38 O GLY A 3 -3.334 -5.318 -3.279 1.00 0.00 O ATOM 0 H GLY A 3 -3.032 -5.963 -0.916 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -1.307 -7.750 -2.473 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -3.022 -8.021 -2.707 1.00 0.00 H new ATOM 42 N LYS A 4 -1.328 -5.805 -4.026 1.00 0.00 N ATOM 43 CA LYS A 4 -1.286 -4.613 -4.923 1.00 0.00 C ATOM 44 C LYS A 4 -2.669 -4.371 -5.530 1.00 0.00 C ATOM 45 O LYS A 4 -3.476 -5.271 -5.646 1.00 0.00 O ATOM 46 CB LYS A 4 -0.269 -4.868 -6.040 1.00 0.00 C ATOM 47 CG LYS A 4 -0.148 -3.634 -6.937 1.00 0.00 C ATOM 48 CD LYS A 4 0.324 -4.060 -8.328 1.00 0.00 C ATOM 49 CE LYS A 4 1.552 -3.241 -8.728 1.00 0.00 C ATOM 50 NZ LYS A 4 1.360 -2.702 -10.105 1.00 0.00 N ATOM 0 H LYS A 4 -0.493 -6.390 -4.055 1.00 0.00 H new ATOM 0 HA LYS A 4 -0.993 -3.733 -4.351 1.00 0.00 H new ATOM 0 HB2 LYS A 4 0.702 -5.110 -5.609 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -0.578 -5.729 -6.633 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -1.110 -3.126 -7.007 1.00 0.00 H new ATOM 0 HG3 LYS A 4 0.556 -2.924 -6.504 1.00 0.00 H new ATOM 0 HD2 LYS A 4 0.567 -5.123 -8.331 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -0.475 -3.914 -9.055 1.00 0.00 H new ATOM 0 HE2 LYS A 4 1.703 -2.423 -8.023 1.00 0.00 H new ATOM 0 HE3 LYS A 4 2.446 -3.863 -8.690 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 2.194 -2.145 -10.379 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 1.236 -3.490 -10.772 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 0.516 -2.095 -10.126 1.00 0.00 H new ATOM 64 N GLY A 5 -2.955 -3.151 -5.895 1.00 0.00 N ATOM 65 CA GLY A 5 -4.290 -2.837 -6.467 1.00 0.00 C ATOM 66 C GLY A 5 -5.232 -2.429 -5.333 1.00 0.00 C ATOM 67 O GLY A 5 -6.325 -1.952 -5.560 1.00 0.00 O ATOM 0 H GLY A 5 -2.318 -2.358 -5.820 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -4.207 -2.031 -7.197 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -4.688 -3.704 -6.994 1.00 0.00 H new ATOM 71 N ALA A 6 -4.810 -2.609 -4.107 1.00 0.00 N ATOM 72 CA ALA A 6 -5.677 -2.225 -2.958 1.00 0.00 C ATOM 73 C ALA A 6 -5.379 -0.779 -2.555 1.00 0.00 C ATOM 74 O ALA A 6 -4.553 -0.116 -3.152 1.00 0.00 O ATOM 75 CB ALA A 6 -5.395 -3.153 -1.773 1.00 0.00 C ATOM 0 H ALA A 6 -3.904 -3.005 -3.855 1.00 0.00 H new ATOM 0 HA ALA A 6 -6.724 -2.313 -3.248 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -6.029 -2.872 -0.932 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -5.607 -4.183 -2.059 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -4.348 -3.065 -1.483 1.00 0.00 H new ATOM 81 N LYS A 7 -6.039 -0.286 -1.542 1.00 0.00 N ATOM 82 CA LYS A 7 -5.788 1.113 -1.098 1.00 0.00 C ATOM 83 C LYS A 7 -5.035 1.087 0.236 1.00 0.00 C ATOM 84 O LYS A 7 -5.405 0.379 1.151 1.00 0.00 O ATOM 85 CB LYS A 7 -7.125 1.839 -0.927 1.00 0.00 C ATOM 86 CG LYS A 7 -6.884 3.247 -0.379 1.00 0.00 C ATOM 87 CD LYS A 7 -8.069 3.661 0.494 1.00 0.00 C ATOM 88 CE LYS A 7 -8.350 5.153 0.301 1.00 0.00 C ATOM 89 NZ LYS A 7 -7.507 5.942 1.242 1.00 0.00 N ATOM 0 H LYS A 7 -6.741 -0.793 -1.003 1.00 0.00 H new ATOM 0 HA LYS A 7 -5.189 1.638 -1.842 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -7.644 1.895 -1.884 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -7.769 1.280 -0.248 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -5.963 3.270 0.204 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -6.759 3.953 -1.200 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -8.951 3.077 0.229 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -7.852 3.454 1.542 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -8.136 5.444 -0.727 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -9.405 5.361 0.479 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -7.697 6.956 1.112 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -7.732 5.671 2.220 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -6.503 5.751 1.052 1.00 0.00 H new ATOM 103 N CYS A 8 -3.977 1.843 0.351 1.00 0.00 N ATOM 104 CA CYS A 8 -3.204 1.845 1.627 1.00 0.00 C ATOM 105 C CYS A 8 -2.591 3.226 1.867 1.00 0.00 C ATOM 106 O CYS A 8 -2.709 4.121 1.053 1.00 0.00 O ATOM 107 CB CYS A 8 -2.084 0.805 1.545 1.00 0.00 C ATOM 108 SG CYS A 8 -0.944 1.242 0.205 1.00 0.00 S ATOM 0 H CYS A 8 -3.615 2.457 -0.379 1.00 0.00 H new ATOM 0 HA CYS A 8 -3.876 1.602 2.450 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -1.547 0.759 2.492 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.505 -0.185 1.369 1.00 0.00 H new ATOM 113 N SER A 9 -1.932 3.398 2.980 1.00 0.00 N ATOM 114 CA SER A 9 -1.298 4.711 3.284 1.00 0.00 C ATOM 115 C SER A 9 0.222 4.533 3.324 1.00 0.00 C ATOM 116 O SER A 9 0.731 3.591 3.901 1.00 0.00 O ATOM 117 CB SER A 9 -1.793 5.213 4.642 1.00 0.00 C ATOM 118 OG SER A 9 -2.866 6.124 4.444 1.00 0.00 O ATOM 0 H SER A 9 -1.805 2.682 3.695 1.00 0.00 H new ATOM 0 HA SER A 9 -1.562 5.437 2.515 1.00 0.00 H new ATOM 0 HB2 SER A 9 -2.122 4.374 5.255 1.00 0.00 H new ATOM 0 HB3 SER A 9 -0.981 5.702 5.180 1.00 0.00 H new ATOM 0 HG SER A 9 -3.186 6.446 5.312 1.00 0.00 H new ATOM 124 N ARG A 10 0.953 5.419 2.705 1.00 0.00 N ATOM 125 CA ARG A 10 2.439 5.289 2.699 1.00 0.00 C ATOM 126 C ARG A 10 2.933 4.902 4.095 1.00 0.00 C ATOM 127 O ARG A 10 3.843 4.111 4.243 1.00 0.00 O ATOM 128 CB ARG A 10 3.067 6.624 2.293 1.00 0.00 C ATOM 129 CG ARG A 10 2.762 7.677 3.361 1.00 0.00 C ATOM 130 CD ARG A 10 3.433 8.999 2.985 1.00 0.00 C ATOM 131 NE ARG A 10 4.198 9.517 4.154 1.00 0.00 N ATOM 132 CZ ARG A 10 5.440 9.890 4.009 1.00 0.00 C ATOM 133 NH1 ARG A 10 6.397 9.004 4.049 1.00 0.00 N ATOM 134 NH2 ARG A 10 5.727 11.150 3.827 1.00 0.00 N ATOM 0 H ARG A 10 0.586 6.228 2.203 1.00 0.00 H new ATOM 0 HA ARG A 10 2.727 4.516 1.987 1.00 0.00 H new ATOM 0 HB2 ARG A 10 4.145 6.511 2.176 1.00 0.00 H new ATOM 0 HB3 ARG A 10 2.674 6.945 1.328 1.00 0.00 H new ATOM 0 HG2 ARG A 10 1.685 7.817 3.451 1.00 0.00 H new ATOM 0 HG3 ARG A 10 3.122 7.339 4.333 1.00 0.00 H new ATOM 0 HD2 ARG A 10 4.101 8.852 2.136 1.00 0.00 H new ATOM 0 HD3 ARG A 10 2.682 9.726 2.677 1.00 0.00 H new ATOM 0 HE ARG A 10 3.750 9.580 5.068 1.00 0.00 H new ATOM 0 HH11 ARG A 10 6.174 8.019 4.194 1.00 0.00 H new ATOM 0 HH12 ARG A 10 7.368 9.296 3.936 1.00 0.00 H new ATOM 0 HH21 ARG A 10 4.980 11.844 3.798 1.00 0.00 H new ATOM 0 HH22 ARG A 10 6.698 11.441 3.714 1.00 0.00 H new ATOM 148 N LEU A 11 2.347 5.456 5.120 1.00 0.00 N ATOM 149 CA LEU A 11 2.792 5.121 6.502 1.00 0.00 C ATOM 150 C LEU A 11 2.201 3.776 6.921 1.00 0.00 C ATOM 151 O LEU A 11 2.821 3.010 7.632 1.00 0.00 O ATOM 152 CB LEU A 11 2.320 6.209 7.467 1.00 0.00 C ATOM 153 CG LEU A 11 3.521 6.776 8.223 1.00 0.00 C ATOM 154 CD1 LEU A 11 4.153 5.676 9.079 1.00 0.00 C ATOM 155 CD2 LEU A 11 4.553 7.295 7.218 1.00 0.00 C ATOM 0 H LEU A 11 1.580 6.126 5.061 1.00 0.00 H new ATOM 0 HA LEU A 11 3.880 5.060 6.526 1.00 0.00 H new ATOM 0 HB2 LEU A 11 1.815 7.003 6.917 1.00 0.00 H new ATOM 0 HB3 LEU A 11 1.596 5.797 8.170 1.00 0.00 H new ATOM 0 HG LEU A 11 3.194 7.593 8.867 1.00 0.00 H new ATOM 0 HD11 LEU A 11 5.009 6.081 9.618 1.00 0.00 H new ATOM 0 HD12 LEU A 11 3.418 5.303 9.793 1.00 0.00 H new ATOM 0 HD13 LEU A 11 4.482 4.859 8.437 1.00 0.00 H new ATOM 0 HD21 LEU A 11 5.411 7.700 7.754 1.00 0.00 H new ATOM 0 HD22 LEU A 11 4.879 6.477 6.576 1.00 0.00 H new ATOM 0 HD23 LEU A 11 4.104 8.078 6.607 1.00 0.00 H new ATOM 167 N MET A 12 1.005 3.483 6.492 1.00 0.00 N ATOM 168 CA MET A 12 0.377 2.187 6.872 1.00 0.00 C ATOM 169 C MET A 12 0.523 1.183 5.726 1.00 0.00 C ATOM 170 O MET A 12 -0.319 0.330 5.528 1.00 0.00 O ATOM 171 CB MET A 12 -1.105 2.408 7.172 1.00 0.00 C ATOM 172 CG MET A 12 -1.529 1.496 8.323 1.00 0.00 C ATOM 173 SD MET A 12 -3.154 0.786 7.965 1.00 0.00 S ATOM 174 CE MET A 12 -4.116 2.301 8.198 1.00 0.00 C ATOM 0 H MET A 12 0.436 4.084 5.896 1.00 0.00 H new ATOM 0 HA MET A 12 0.874 1.793 7.759 1.00 0.00 H new ATOM 0 HB2 MET A 12 -1.283 3.451 7.435 1.00 0.00 H new ATOM 0 HB3 MET A 12 -1.703 2.196 6.286 1.00 0.00 H new ATOM 0 HG2 MET A 12 -0.796 0.701 8.460 1.00 0.00 H new ATOM 0 HG3 MET A 12 -1.565 2.061 9.254 1.00 0.00 H new ATOM 0 HE1 MET A 12 -5.180 2.063 8.182 1.00 0.00 H new ATOM 0 HE2 MET A 12 -3.859 2.751 9.157 1.00 0.00 H new ATOM 0 HE3 MET A 12 -3.889 3.003 7.396 1.00 0.00 H new ATOM 184 N TYR A 13 1.583 1.272 4.971 1.00 0.00 N ATOM 185 CA TYR A 13 1.773 0.314 3.847 1.00 0.00 C ATOM 186 C TYR A 13 1.763 -1.116 4.398 1.00 0.00 C ATOM 187 O TYR A 13 2.609 -1.492 5.184 1.00 0.00 O ATOM 188 CB TYR A 13 3.109 0.597 3.152 1.00 0.00 C ATOM 189 CG TYR A 13 4.249 0.069 3.995 1.00 0.00 C ATOM 190 CD1 TYR A 13 4.592 0.709 5.191 1.00 0.00 C ATOM 191 CD2 TYR A 13 4.958 -1.064 3.581 1.00 0.00 C ATOM 192 CE1 TYR A 13 5.644 0.217 5.972 1.00 0.00 C ATOM 193 CE2 TYR A 13 6.010 -1.558 4.362 1.00 0.00 C ATOM 194 CZ TYR A 13 6.353 -0.917 5.557 1.00 0.00 C ATOM 195 OH TYR A 13 7.389 -1.405 6.328 1.00 0.00 O ATOM 0 H TYR A 13 2.323 1.964 5.083 1.00 0.00 H new ATOM 0 HA TYR A 13 0.966 0.429 3.124 1.00 0.00 H new ATOM 0 HB2 TYR A 13 3.124 0.127 2.169 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.227 1.669 2.995 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.045 1.583 5.512 1.00 0.00 H new ATOM 0 HD2 TYR A 13 4.694 -1.558 2.658 1.00 0.00 H new ATOM 0 HE1 TYR A 13 5.909 0.712 6.895 1.00 0.00 H new ATOM 0 HE2 TYR A 13 6.556 -2.433 4.042 1.00 0.00 H new ATOM 0 HH TYR A 13 7.773 -2.197 5.897 1.00 0.00 H new ATOM 205 N ASP A 14 0.810 -1.915 4.005 1.00 0.00 N ATOM 206 CA ASP A 14 0.761 -3.309 4.526 1.00 0.00 C ATOM 207 C ASP A 14 0.747 -4.301 3.361 1.00 0.00 C ATOM 208 O ASP A 14 0.214 -5.385 3.469 1.00 0.00 O ATOM 209 CB ASP A 14 -0.502 -3.495 5.370 1.00 0.00 C ATOM 210 CG ASP A 14 -0.270 -4.602 6.398 1.00 0.00 C ATOM 211 OD1 ASP A 14 0.691 -4.501 7.142 1.00 0.00 O ATOM 212 OD2 ASP A 14 -1.055 -5.536 6.424 1.00 0.00 O ATOM 0 H ASP A 14 0.068 -1.665 3.351 1.00 0.00 H new ATOM 0 HA ASP A 14 1.642 -3.492 5.141 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -0.755 -2.563 5.875 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -1.346 -3.750 4.729 1.00 0.00 H new ATOM 217 N CYS A 15 1.336 -3.943 2.250 1.00 0.00 N ATOM 218 CA CYS A 15 1.357 -4.873 1.083 1.00 0.00 C ATOM 219 C CYS A 15 2.600 -5.766 1.163 1.00 0.00 C ATOM 220 O CYS A 15 3.676 -5.319 1.509 1.00 0.00 O ATOM 221 CB CYS A 15 1.385 -4.065 -0.212 1.00 0.00 C ATOM 222 SG CYS A 15 -0.312 -3.693 -0.727 1.00 0.00 S ATOM 0 H CYS A 15 1.803 -3.048 2.101 1.00 0.00 H new ATOM 0 HA CYS A 15 0.464 -5.497 1.098 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.943 -3.140 -0.064 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.899 -4.626 -0.993 1.00 0.00 H new ATOM 227 N CYS A 16 2.462 -7.029 0.850 1.00 0.00 N ATOM 228 CA CYS A 16 3.639 -7.948 0.917 1.00 0.00 C ATOM 229 C CYS A 16 4.649 -7.579 -0.167 1.00 0.00 C ATOM 230 O CYS A 16 5.811 -7.348 0.104 1.00 0.00 O ATOM 231 CB CYS A 16 3.186 -9.385 0.697 1.00 0.00 C ATOM 232 SG CYS A 16 3.148 -10.262 2.279 1.00 0.00 S ATOM 0 H CYS A 16 1.588 -7.463 0.552 1.00 0.00 H new ATOM 0 HA CYS A 16 4.102 -7.853 1.899 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.197 -9.399 0.239 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.864 -9.888 0.007 1.00 0.00 H new ATOM 237 N THR A 17 4.219 -7.532 -1.394 1.00 0.00 N ATOM 238 CA THR A 17 5.159 -7.190 -2.498 1.00 0.00 C ATOM 239 C THR A 17 4.548 -6.094 -3.371 1.00 0.00 C ATOM 240 O THR A 17 4.237 -6.309 -4.526 1.00 0.00 O ATOM 241 CB THR A 17 5.412 -8.433 -3.353 1.00 0.00 C ATOM 242 OG1 THR A 17 6.411 -8.143 -4.322 1.00 0.00 O ATOM 243 CG2 THR A 17 4.117 -8.842 -4.055 1.00 0.00 C ATOM 0 H THR A 17 3.258 -7.715 -1.682 1.00 0.00 H new ATOM 0 HA THR A 17 6.099 -6.837 -2.075 1.00 0.00 H new ATOM 0 HB THR A 17 5.750 -9.251 -2.717 1.00 0.00 H new ATOM 0 HG1 THR A 17 6.576 -8.939 -4.870 1.00 0.00 H new ATOM 0 HG21 THR A 17 4.297 -9.728 -4.664 1.00 0.00 H new ATOM 0 HG22 THR A 17 3.353 -9.064 -3.309 1.00 0.00 H new ATOM 0 HG23 THR A 17 3.776 -8.027 -4.693 1.00 0.00 H new ATOM 251 N GLY A 18 4.374 -4.921 -2.830 1.00 0.00 N ATOM 252 CA GLY A 18 3.783 -3.817 -3.634 1.00 0.00 C ATOM 253 C GLY A 18 4.333 -2.476 -3.149 1.00 0.00 C ATOM 254 O GLY A 18 5.499 -2.348 -2.833 1.00 0.00 O ATOM 0 H GLY A 18 4.615 -4.680 -1.869 1.00 0.00 H new ATOM 0 HA2 GLY A 18 4.017 -3.957 -4.689 1.00 0.00 H new ATOM 0 HA3 GLY A 18 2.697 -3.830 -3.544 1.00 0.00 H new ATOM 258 N SER A 19 3.500 -1.477 -3.090 1.00 0.00 N ATOM 259 CA SER A 19 3.965 -0.141 -2.631 1.00 0.00 C ATOM 260 C SER A 19 2.824 0.577 -1.924 1.00 0.00 C ATOM 261 O SER A 19 1.900 -0.033 -1.423 1.00 0.00 O ATOM 262 CB SER A 19 4.415 0.685 -3.836 1.00 0.00 C ATOM 263 OG SER A 19 5.599 1.398 -3.499 1.00 0.00 O ATOM 0 H SER A 19 2.513 -1.529 -3.341 1.00 0.00 H new ATOM 0 HA SER A 19 4.801 -0.265 -1.942 1.00 0.00 H new ATOM 0 HB2 SER A 19 4.599 0.033 -4.690 1.00 0.00 H new ATOM 0 HB3 SER A 19 3.629 1.380 -4.129 1.00 0.00 H new ATOM 0 HG SER A 19 5.892 1.928 -4.269 1.00 0.00 H new ATOM 269 N CYS A 20 2.885 1.871 -1.887 1.00 0.00 N ATOM 270 CA CYS A 20 1.812 2.656 -1.223 1.00 0.00 C ATOM 271 C CYS A 20 2.046 4.131 -1.528 1.00 0.00 C ATOM 272 O CYS A 20 2.730 4.829 -0.804 1.00 0.00 O ATOM 273 CB CYS A 20 1.849 2.417 0.283 1.00 0.00 C ATOM 274 SG CYS A 20 0.205 2.713 0.980 1.00 0.00 S ATOM 0 H CYS A 20 3.638 2.427 -2.291 1.00 0.00 H new ATOM 0 HA CYS A 20 0.834 2.349 -1.593 1.00 0.00 H new ATOM 0 HB2 CYS A 20 2.166 1.395 0.492 1.00 0.00 H new ATOM 0 HB3 CYS A 20 2.578 3.079 0.750 1.00 0.00 H new ATOM 279 N ARG A 21 1.504 4.605 -2.613 1.00 0.00 N ATOM 280 CA ARG A 21 1.711 6.024 -2.992 1.00 0.00 C ATOM 281 C ARG A 21 0.400 6.594 -3.527 1.00 0.00 C ATOM 282 O ARG A 21 -0.258 5.994 -4.354 1.00 0.00 O ATOM 283 CB ARG A 21 2.799 6.083 -4.069 1.00 0.00 C ATOM 284 CG ARG A 21 2.844 7.479 -4.702 1.00 0.00 C ATOM 285 CD ARG A 21 3.628 8.427 -3.795 1.00 0.00 C ATOM 286 NE ARG A 21 3.827 9.727 -4.493 1.00 0.00 N ATOM 287 CZ ARG A 21 4.705 9.825 -5.455 1.00 0.00 C ATOM 288 NH1 ARG A 21 5.960 9.557 -5.223 1.00 0.00 N ATOM 289 NH2 ARG A 21 4.324 10.190 -6.649 1.00 0.00 N ATOM 0 H ARG A 21 0.924 4.066 -3.256 1.00 0.00 H new ATOM 0 HA ARG A 21 2.023 6.613 -2.129 1.00 0.00 H new ATOM 0 HB2 ARG A 21 3.768 5.843 -3.631 1.00 0.00 H new ATOM 0 HB3 ARG A 21 2.602 5.334 -4.836 1.00 0.00 H new ATOM 0 HG2 ARG A 21 3.313 7.429 -5.685 1.00 0.00 H new ATOM 0 HG3 ARG A 21 1.832 7.855 -4.850 1.00 0.00 H new ATOM 0 HD2 ARG A 21 3.089 8.582 -2.860 1.00 0.00 H new ATOM 0 HD3 ARG A 21 4.592 7.988 -3.538 1.00 0.00 H new ATOM 0 HE ARG A 21 3.277 10.542 -4.220 1.00 0.00 H new ATOM 0 HH11 ARG A 21 6.256 9.271 -4.290 1.00 0.00 H new ATOM 0 HH12 ARG A 21 6.645 9.634 -5.975 1.00 0.00 H new ATOM 0 HH21 ARG A 21 3.342 10.398 -6.830 1.00 0.00 H new ATOM 0 HH22 ARG A 21 5.008 10.267 -7.401 1.00 0.00 H new ATOM 303 N SER A 22 0.004 7.741 -3.048 1.00 0.00 N ATOM 304 CA SER A 22 -1.273 8.341 -3.516 1.00 0.00 C ATOM 305 C SER A 22 -2.444 7.623 -2.835 1.00 0.00 C ATOM 306 O SER A 22 -3.592 7.971 -3.023 1.00 0.00 O ATOM 307 CB SER A 22 -1.384 8.197 -5.037 1.00 0.00 C ATOM 308 OG SER A 22 -2.363 7.215 -5.354 1.00 0.00 O ATOM 0 H SER A 22 0.511 8.288 -2.352 1.00 0.00 H new ATOM 0 HA SER A 22 -1.298 9.400 -3.260 1.00 0.00 H new ATOM 0 HB2 SER A 22 -1.656 9.153 -5.484 1.00 0.00 H new ATOM 0 HB3 SER A 22 -0.419 7.912 -5.457 1.00 0.00 H new ATOM 0 HG SER A 22 -2.046 6.333 -5.068 1.00 0.00 H new ATOM 314 N GLY A 23 -2.159 6.623 -2.039 1.00 0.00 N ATOM 315 CA GLY A 23 -3.254 5.892 -1.342 1.00 0.00 C ATOM 316 C GLY A 23 -3.499 4.540 -2.021 1.00 0.00 C ATOM 317 O GLY A 23 -4.537 3.933 -1.842 1.00 0.00 O ATOM 0 H GLY A 23 -1.217 6.284 -1.844 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -2.991 5.740 -0.295 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -4.167 6.487 -1.358 1.00 0.00 H new ATOM 321 N LYS A 24 -2.566 4.060 -2.800 1.00 0.00 N ATOM 322 CA LYS A 24 -2.772 2.754 -3.480 1.00 0.00 C ATOM 323 C LYS A 24 -1.494 1.921 -3.399 1.00 0.00 C ATOM 324 O LYS A 24 -0.406 2.445 -3.269 1.00 0.00 O ATOM 325 CB LYS A 24 -3.112 3.004 -4.944 1.00 0.00 C ATOM 326 CG LYS A 24 -4.337 3.915 -5.038 1.00 0.00 C ATOM 327 CD LYS A 24 -5.015 3.718 -6.396 1.00 0.00 C ATOM 328 CE LYS A 24 -5.913 4.919 -6.697 1.00 0.00 C ATOM 329 NZ LYS A 24 -6.329 4.879 -8.128 1.00 0.00 N ATOM 0 H LYS A 24 -1.674 4.516 -2.993 1.00 0.00 H new ATOM 0 HA LYS A 24 -3.585 2.216 -2.993 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -2.264 3.464 -5.451 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -3.310 2.058 -5.448 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -5.036 3.686 -4.234 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -4.040 4.956 -4.915 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -4.263 3.608 -7.177 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -5.605 2.802 -6.390 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -6.791 4.902 -6.051 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -5.381 5.847 -6.487 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -6.940 5.695 -8.335 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -5.486 4.915 -8.736 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -6.852 3.999 -8.313 1.00 0.00 H new ATOM 343 N CYS A 25 -1.613 0.625 -3.489 1.00 0.00 N ATOM 344 CA CYS A 25 -0.402 -0.241 -3.429 1.00 0.00 C ATOM 345 C CYS A 25 0.183 -0.394 -4.834 1.00 0.00 C ATOM 346 O CYS A 25 -0.392 -1.048 -5.681 1.00 0.00 O ATOM 347 CB CYS A 25 -0.768 -1.614 -2.880 1.00 0.00 C ATOM 348 SG CYS A 25 -0.303 -1.712 -1.132 1.00 0.00 S ATOM 0 H CYS A 25 -2.497 0.128 -3.602 1.00 0.00 H new ATOM 0 HA CYS A 25 0.335 0.221 -2.772 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.838 -1.789 -2.993 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.257 -2.392 -3.447 1.00 0.00 H new HETATM 353 N NH2 A 26 1.313 0.194 -5.121 1.00 0.00 N TER 356 NH2 A 26