USER MOD reduce.3.24.130724 H: found=0, std=0, add=183, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 183 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 Set 1.1: A 17 SER OG : rot -102:sc= 0.608 USER MOD Set 1.2: A 19 SER OG : rot 38:sc= 1.26 USER MOD Set 2.1: A 1 CYS N :NH3+ -151:sc= 0.0389 (180deg=0) USER MOD Set 2.2: A 2 LYS NZ :NH3+ 172:sc= 0.0514 (180deg=0.042) USER MOD Single : A 4 LYS NZ :NH3+ 142:sc= -2.63! (180deg=-5.57!) USER MOD Single : A 10 LYS NZ :NH3+ -163:sc= -1.1 (180deg=-1.86!) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0.0131 USER MOD Single : A 12 MET CE :methyl 180:sc= -0.127 (180deg=-0.127) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ -115:sc= -0.74 (180deg=-1.53) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -8.421 7.077 1.094 1.00 0.00 N ATOM 2 CA CYS A 1 -7.167 6.336 0.780 1.00 0.00 C ATOM 3 C CYS A 1 -6.053 6.799 1.728 1.00 0.00 C ATOM 4 O CYS A 1 -6.026 7.938 2.153 1.00 0.00 O ATOM 5 CB CYS A 1 -6.718 6.611 -0.655 1.00 0.00 C ATOM 6 SG CYS A 1 -6.319 8.329 -1.063 1.00 0.00 S ATOM 0 H1 CYS A 1 -9.243 6.487 0.852 1.00 0.00 H new ATOM 0 H2 CYS A 1 -8.445 7.305 2.108 1.00 0.00 H new ATOM 0 H3 CYS A 1 -8.452 7.957 0.541 1.00 0.00 H new ATOM 0 HA CYS A 1 -7.361 5.270 0.900 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -5.840 5.999 -0.861 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -7.506 6.275 -1.329 1.00 0.00 H new ATOM 13 N LYS A 2 -5.168 5.882 2.023 1.00 0.00 N ATOM 14 CA LYS A 2 -4.010 6.151 2.932 1.00 0.00 C ATOM 15 C LYS A 2 -2.702 6.432 2.176 1.00 0.00 C ATOM 16 O LYS A 2 -2.239 5.619 1.400 1.00 0.00 O ATOM 17 CB LYS A 2 -3.868 4.931 3.871 1.00 0.00 C ATOM 18 CG LYS A 2 -4.807 5.099 5.094 1.00 0.00 C ATOM 19 CD LYS A 2 -6.286 5.354 4.729 1.00 0.00 C ATOM 20 CE LYS A 2 -6.902 4.146 4.020 1.00 0.00 C ATOM 21 NZ LYS A 2 -8.303 4.448 3.618 1.00 0.00 N ATOM 0 H LYS A 2 -5.200 4.929 1.661 1.00 0.00 H new ATOM 0 HA LYS A 2 -4.206 7.060 3.501 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -4.116 4.016 3.333 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -2.835 4.835 4.204 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -4.746 4.202 5.710 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -4.447 5.928 5.703 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -6.853 5.575 5.633 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -6.358 6.231 4.086 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -6.310 3.890 3.141 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -6.884 3.279 4.680 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -8.667 3.678 3.021 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -8.896 4.538 4.467 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -8.326 5.340 3.084 1.00 0.00 H new ATOM 35 N GLY A 3 -2.143 7.590 2.434 1.00 0.00 N ATOM 36 CA GLY A 3 -0.865 8.012 1.775 1.00 0.00 C ATOM 37 C GLY A 3 0.299 7.049 2.055 1.00 0.00 C ATOM 38 O GLY A 3 0.227 6.229 2.948 1.00 0.00 O ATOM 0 H GLY A 3 -2.526 8.274 3.086 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -1.023 8.080 0.699 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -0.596 9.010 2.122 1.00 0.00 H new ATOM 42 N LYS A 4 1.340 7.193 1.272 1.00 0.00 N ATOM 43 CA LYS A 4 2.565 6.343 1.396 1.00 0.00 C ATOM 44 C LYS A 4 3.074 6.137 2.840 1.00 0.00 C ATOM 45 O LYS A 4 3.130 7.061 3.629 1.00 0.00 O ATOM 46 CB LYS A 4 3.652 6.993 0.513 1.00 0.00 C ATOM 47 CG LYS A 4 3.943 8.450 0.957 1.00 0.00 C ATOM 48 CD LYS A 4 4.940 9.177 0.010 1.00 0.00 C ATOM 49 CE LYS A 4 6.352 8.540 -0.030 1.00 0.00 C ATOM 50 NZ LYS A 4 6.327 7.172 -0.623 1.00 0.00 N ATOM 0 H LYS A 4 1.392 7.888 0.527 1.00 0.00 H new ATOM 0 HA LYS A 4 2.312 5.335 1.066 1.00 0.00 H new ATOM 0 HB2 LYS A 4 4.568 6.404 0.568 1.00 0.00 H new ATOM 0 HB3 LYS A 4 3.330 6.986 -0.528 1.00 0.00 H new ATOM 0 HG2 LYS A 4 3.008 9.009 0.992 1.00 0.00 H new ATOM 0 HG3 LYS A 4 4.348 8.443 1.969 1.00 0.00 H new ATOM 0 HD2 LYS A 4 4.527 9.184 -0.999 1.00 0.00 H new ATOM 0 HD3 LYS A 4 5.031 10.217 0.324 1.00 0.00 H new ATOM 0 HE2 LYS A 4 7.021 9.175 -0.611 1.00 0.00 H new ATOM 0 HE3 LYS A 4 6.757 8.490 0.981 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 7.176 7.031 -1.207 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 6.310 6.464 0.138 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 5.478 7.065 -1.214 1.00 0.00 H new ATOM 64 N GLY A 5 3.420 4.905 3.122 1.00 0.00 N ATOM 65 CA GLY A 5 3.937 4.502 4.467 1.00 0.00 C ATOM 66 C GLY A 5 2.831 4.288 5.513 1.00 0.00 C ATOM 67 O GLY A 5 3.132 3.990 6.653 1.00 0.00 O ATOM 0 H GLY A 5 3.363 4.137 2.453 1.00 0.00 H new ATOM 0 HA2 GLY A 5 4.512 3.582 4.365 1.00 0.00 H new ATOM 0 HA3 GLY A 5 4.623 5.268 4.828 1.00 0.00 H new ATOM 71 N ALA A 6 1.595 4.443 5.107 1.00 0.00 N ATOM 72 CA ALA A 6 0.439 4.259 6.046 1.00 0.00 C ATOM 73 C ALA A 6 -0.097 2.807 6.007 1.00 0.00 C ATOM 74 O ALA A 6 0.044 2.147 4.996 1.00 0.00 O ATOM 75 CB ALA A 6 -0.652 5.242 5.634 1.00 0.00 C ATOM 0 H ALA A 6 1.332 4.692 4.153 1.00 0.00 H new ATOM 0 HA ALA A 6 0.763 4.449 7.069 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -1.509 5.134 6.299 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -0.268 6.260 5.700 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -0.959 5.036 4.609 1.00 0.00 H new ATOM 81 N PRO A 7 -0.697 2.345 7.089 1.00 0.00 N ATOM 82 CA PRO A 7 -1.120 0.918 7.240 1.00 0.00 C ATOM 83 C PRO A 7 -2.251 0.518 6.265 1.00 0.00 C ATOM 84 O PRO A 7 -3.422 0.675 6.552 1.00 0.00 O ATOM 85 CB PRO A 7 -1.534 0.775 8.710 1.00 0.00 C ATOM 86 CG PRO A 7 -1.750 2.195 9.249 1.00 0.00 C ATOM 87 CD PRO A 7 -1.035 3.164 8.295 1.00 0.00 C ATOM 0 HA PRO A 7 -0.308 0.238 6.984 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -2.446 0.185 8.799 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -0.762 0.258 9.281 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -2.814 2.426 9.305 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -1.351 2.287 10.259 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -1.677 4.005 8.033 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -0.138 3.579 8.754 1.00 0.00 H new ATOM 95 N CYS A 8 -1.834 0.012 5.133 1.00 0.00 N ATOM 96 CA CYS A 8 -2.762 -0.445 4.047 1.00 0.00 C ATOM 97 C CYS A 8 -2.874 -1.964 3.871 1.00 0.00 C ATOM 98 O CYS A 8 -2.115 -2.737 4.424 1.00 0.00 O ATOM 99 CB CYS A 8 -2.287 0.134 2.749 1.00 0.00 C ATOM 100 SG CYS A 8 -0.515 -0.111 2.479 1.00 0.00 S ATOM 0 H CYS A 8 -0.847 -0.109 4.906 1.00 0.00 H new ATOM 0 HA CYS A 8 -3.753 -0.101 4.342 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.841 -0.322 1.929 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.509 1.201 2.730 1.00 0.00 H new ATOM 105 N ARG A 9 -3.858 -2.296 3.072 1.00 0.00 N ATOM 106 CA ARG A 9 -4.187 -3.703 2.713 1.00 0.00 C ATOM 107 C ARG A 9 -3.992 -3.876 1.191 1.00 0.00 C ATOM 108 O ARG A 9 -4.663 -3.280 0.359 1.00 0.00 O ATOM 109 CB ARG A 9 -5.650 -3.989 3.178 1.00 0.00 C ATOM 110 CG ARG A 9 -6.630 -2.890 2.770 1.00 0.00 C ATOM 111 CD ARG A 9 -8.026 -3.262 3.307 1.00 0.00 C ATOM 112 NE ARG A 9 -8.981 -2.173 2.934 1.00 0.00 N ATOM 113 CZ ARG A 9 -9.033 -1.053 3.612 1.00 0.00 C ATOM 114 NH1 ARG A 9 -8.249 -0.861 4.642 1.00 0.00 N ATOM 115 NH2 ARG A 9 -9.886 -0.145 3.230 1.00 0.00 N ATOM 0 H ARG A 9 -4.474 -1.610 2.635 1.00 0.00 H new ATOM 0 HA ARG A 9 -3.534 -4.422 3.208 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -5.981 -4.938 2.756 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -5.666 -4.099 4.262 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -6.312 -1.929 3.173 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -6.655 -2.788 1.685 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -8.353 -4.213 2.887 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -7.995 -3.385 4.390 1.00 0.00 H new ATOM 0 HE ARG A 9 -9.604 -2.305 2.137 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -7.590 -1.587 4.923 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -8.297 0.014 5.163 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -10.488 -0.317 2.425 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -9.952 0.738 3.736 1.00 0.00 H new ATOM 129 N LYS A 10 -3.023 -4.726 0.930 1.00 0.00 N ATOM 130 CA LYS A 10 -2.587 -5.101 -0.455 1.00 0.00 C ATOM 131 C LYS A 10 -3.816 -5.593 -1.227 1.00 0.00 C ATOM 132 O LYS A 10 -3.962 -5.349 -2.409 1.00 0.00 O ATOM 133 CB LYS A 10 -1.565 -6.275 -0.462 1.00 0.00 C ATOM 134 CG LYS A 10 -0.273 -6.128 0.406 1.00 0.00 C ATOM 135 CD LYS A 10 -0.588 -6.127 1.925 1.00 0.00 C ATOM 136 CE LYS A 10 0.704 -6.296 2.739 1.00 0.00 C ATOM 137 NZ LYS A 10 0.382 -6.348 4.193 1.00 0.00 N ATOM 0 H LYS A 10 -2.491 -5.198 1.662 1.00 0.00 H new ATOM 0 HA LYS A 10 -2.122 -4.221 -0.898 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -2.087 -7.174 -0.134 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -1.257 -6.443 -1.494 1.00 0.00 H new ATOM 0 HG2 LYS A 10 0.411 -6.946 0.179 1.00 0.00 H new ATOM 0 HG3 LYS A 10 0.238 -5.202 0.141 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -1.080 -5.194 2.200 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -1.282 -6.934 2.160 1.00 0.00 H new ATOM 0 HE2 LYS A 10 1.217 -7.209 2.438 1.00 0.00 H new ATOM 0 HE3 LYS A 10 1.383 -5.467 2.537 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 1.245 -6.173 4.746 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -0.327 -5.621 4.418 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 0.003 -7.287 4.431 1.00 0.00 H new ATOM 151 N THR A 11 -4.634 -6.280 -0.467 1.00 0.00 N ATOM 152 CA THR A 11 -5.919 -6.892 -0.923 1.00 0.00 C ATOM 153 C THR A 11 -6.619 -6.077 -2.015 1.00 0.00 C ATOM 154 O THR A 11 -7.178 -6.634 -2.939 1.00 0.00 O ATOM 155 CB THR A 11 -6.814 -7.032 0.322 1.00 0.00 C ATOM 156 OG1 THR A 11 -6.085 -7.893 1.187 1.00 0.00 O ATOM 157 CG2 THR A 11 -8.114 -7.806 0.023 1.00 0.00 C ATOM 0 H THR A 11 -4.444 -6.450 0.521 1.00 0.00 H new ATOM 0 HA THR A 11 -5.716 -7.861 -1.380 1.00 0.00 H new ATOM 0 HB THR A 11 -7.059 -6.042 0.706 1.00 0.00 H new ATOM 0 HG1 THR A 11 -6.593 -8.033 2.014 1.00 0.00 H new ATOM 0 HG21 THR A 11 -8.711 -7.878 0.932 1.00 0.00 H new ATOM 0 HG22 THR A 11 -8.682 -7.280 -0.744 1.00 0.00 H new ATOM 0 HG23 THR A 11 -7.868 -8.807 -0.330 1.00 0.00 H new ATOM 165 N MET A 12 -6.560 -4.778 -1.865 1.00 0.00 N ATOM 166 CA MET A 12 -7.203 -3.870 -2.864 1.00 0.00 C ATOM 167 C MET A 12 -6.418 -2.571 -2.991 1.00 0.00 C ATOM 168 O MET A 12 -6.895 -1.631 -3.597 1.00 0.00 O ATOM 169 CB MET A 12 -8.657 -3.559 -2.422 1.00 0.00 C ATOM 170 CG MET A 12 -8.706 -2.957 -1.002 1.00 0.00 C ATOM 171 SD MET A 12 -8.179 -4.042 0.343 1.00 0.00 S ATOM 172 CE MET A 12 -9.768 -4.857 0.642 1.00 0.00 C ATOM 0 H MET A 12 -6.093 -4.305 -1.091 1.00 0.00 H new ATOM 0 HA MET A 12 -7.212 -4.368 -3.834 1.00 0.00 H new ATOM 0 HB2 MET A 12 -9.111 -2.863 -3.128 1.00 0.00 H new ATOM 0 HB3 MET A 12 -9.249 -4.474 -2.450 1.00 0.00 H new ATOM 0 HG2 MET A 12 -8.081 -2.064 -0.987 1.00 0.00 H new ATOM 0 HG3 MET A 12 -9.728 -2.634 -0.802 1.00 0.00 H new ATOM 0 HE1 MET A 12 -9.660 -5.580 1.451 1.00 0.00 H new ATOM 0 HE2 MET A 12 -10.513 -4.111 0.919 1.00 0.00 H new ATOM 0 HE3 MET A 12 -10.089 -5.372 -0.264 1.00 0.00 H new ATOM 182 N TYR A 13 -5.236 -2.566 -2.420 1.00 0.00 N ATOM 183 CA TYR A 13 -4.356 -1.361 -2.455 1.00 0.00 C ATOM 184 C TYR A 13 -5.184 -0.199 -1.915 1.00 0.00 C ATOM 185 O TYR A 13 -5.682 0.651 -2.629 1.00 0.00 O ATOM 186 CB TYR A 13 -3.894 -1.124 -3.911 1.00 0.00 C ATOM 187 CG TYR A 13 -3.066 -2.349 -4.322 1.00 0.00 C ATOM 188 CD1 TYR A 13 -1.773 -2.485 -3.862 1.00 0.00 C ATOM 189 CD2 TYR A 13 -3.593 -3.328 -5.142 1.00 0.00 C ATOM 190 CE1 TYR A 13 -1.014 -3.580 -4.210 1.00 0.00 C ATOM 191 CE2 TYR A 13 -2.834 -4.424 -5.492 1.00 0.00 C ATOM 192 CZ TYR A 13 -1.540 -4.557 -5.028 1.00 0.00 C ATOM 193 OH TYR A 13 -0.781 -5.655 -5.378 1.00 0.00 O ATOM 0 H TYR A 13 -4.840 -3.363 -1.923 1.00 0.00 H new ATOM 0 HA TYR A 13 -3.459 -1.477 -1.847 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.751 -0.998 -4.572 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.299 -0.214 -3.984 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -1.351 -1.724 -3.222 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.604 -3.234 -5.510 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -0.003 -3.674 -3.841 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -3.254 -5.184 -6.134 1.00 0.00 H new ATOM 0 HH TYR A 13 -1.307 -6.245 -5.958 1.00 0.00 H new ATOM 203 N ASP A 14 -5.279 -0.240 -0.616 1.00 0.00 N ATOM 204 CA ASP A 14 -6.043 0.782 0.160 1.00 0.00 C ATOM 205 C ASP A 14 -5.265 2.101 0.309 1.00 0.00 C ATOM 206 O ASP A 14 -5.587 2.939 1.128 1.00 0.00 O ATOM 207 CB ASP A 14 -6.351 0.112 1.510 1.00 0.00 C ATOM 208 CG ASP A 14 -7.008 1.058 2.528 1.00 0.00 C ATOM 209 OD1 ASP A 14 -7.998 1.675 2.169 1.00 0.00 O ATOM 210 OD2 ASP A 14 -6.465 1.103 3.619 1.00 0.00 O ATOM 0 H ASP A 14 -4.845 -0.962 -0.040 1.00 0.00 H new ATOM 0 HA ASP A 14 -6.960 1.077 -0.350 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -7.008 -0.741 1.342 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -5.425 -0.278 1.933 1.00 0.00 H new ATOM 215 N CYS A 15 -4.257 2.239 -0.508 1.00 0.00 N ATOM 216 CA CYS A 15 -3.411 3.471 -0.479 1.00 0.00 C ATOM 217 C CYS A 15 -3.708 4.434 -1.629 1.00 0.00 C ATOM 218 O CYS A 15 -4.208 4.035 -2.664 1.00 0.00 O ATOM 219 CB CYS A 15 -1.968 3.080 -0.575 1.00 0.00 C ATOM 220 SG CYS A 15 -1.376 1.896 0.644 1.00 0.00 S ATOM 0 H CYS A 15 -3.979 1.545 -1.202 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.638 3.981 0.457 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.792 2.665 -1.567 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.363 3.983 -0.495 1.00 0.00 H new ATOM 225 N CYS A 16 -3.378 5.682 -1.399 1.00 0.00 N ATOM 226 CA CYS A 16 -3.596 6.737 -2.427 1.00 0.00 C ATOM 227 C CYS A 16 -2.550 6.490 -3.526 1.00 0.00 C ATOM 228 O CYS A 16 -2.779 6.759 -4.690 1.00 0.00 O ATOM 229 CB CYS A 16 -3.386 8.100 -1.782 1.00 0.00 C ATOM 230 SG CYS A 16 -4.431 8.531 -0.370 1.00 0.00 S ATOM 0 H CYS A 16 -2.961 6.014 -0.529 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.603 6.710 -2.843 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.346 8.163 -1.461 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -3.529 8.860 -2.550 1.00 0.00 H new ATOM 235 N SER A 17 -1.425 5.975 -3.085 1.00 0.00 N ATOM 236 CA SER A 17 -0.283 5.653 -3.992 1.00 0.00 C ATOM 237 C SER A 17 -0.688 4.503 -4.932 1.00 0.00 C ATOM 238 O SER A 17 -0.089 4.315 -5.975 1.00 0.00 O ATOM 239 CB SER A 17 0.922 5.245 -3.123 1.00 0.00 C ATOM 240 OG SER A 17 1.965 4.966 -4.048 1.00 0.00 O ATOM 0 H SER A 17 -1.250 5.760 -2.103 1.00 0.00 H new ATOM 0 HA SER A 17 -0.016 6.517 -4.601 1.00 0.00 H new ATOM 0 HB2 SER A 17 1.205 6.045 -2.439 1.00 0.00 H new ATOM 0 HB3 SER A 17 0.691 4.372 -2.513 1.00 0.00 H new ATOM 0 HG SER A 17 2.061 3.996 -4.150 1.00 0.00 H new ATOM 246 N GLY A 18 -1.695 3.769 -4.521 1.00 0.00 N ATOM 247 CA GLY A 18 -2.192 2.618 -5.335 1.00 0.00 C ATOM 248 C GLY A 18 -1.273 1.397 -5.213 1.00 0.00 C ATOM 249 O GLY A 18 -1.554 0.355 -5.773 1.00 0.00 O ATOM 0 H GLY A 18 -2.198 3.922 -3.647 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -3.197 2.350 -5.010 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -2.264 2.916 -6.381 1.00 0.00 H new ATOM 253 N SER A 19 -0.202 1.576 -4.482 1.00 0.00 N ATOM 254 CA SER A 19 0.795 0.490 -4.263 1.00 0.00 C ATOM 255 C SER A 19 1.056 0.377 -2.757 1.00 0.00 C ATOM 256 O SER A 19 1.503 1.318 -2.129 1.00 0.00 O ATOM 257 CB SER A 19 2.085 0.851 -5.036 1.00 0.00 C ATOM 258 OG SER A 19 2.504 2.108 -4.519 1.00 0.00 O ATOM 0 H SER A 19 0.026 2.454 -4.017 1.00 0.00 H new ATOM 0 HA SER A 19 0.432 -0.471 -4.626 1.00 0.00 H new ATOM 0 HB2 SER A 19 2.854 0.092 -4.891 1.00 0.00 H new ATOM 0 HB3 SER A 19 1.895 0.912 -6.108 1.00 0.00 H new ATOM 0 HG SER A 19 2.342 2.135 -3.553 1.00 0.00 H new ATOM 264 N CYS A 20 0.759 -0.785 -2.232 1.00 0.00 N ATOM 265 CA CYS A 20 0.959 -1.049 -0.779 1.00 0.00 C ATOM 266 C CYS A 20 2.002 -2.155 -0.600 1.00 0.00 C ATOM 267 O CYS A 20 1.802 -3.285 -1.003 1.00 0.00 O ATOM 268 CB CYS A 20 -0.396 -1.459 -0.158 1.00 0.00 C ATOM 269 SG CYS A 20 -0.368 -1.915 1.591 1.00 0.00 S ATOM 0 H CYS A 20 0.381 -1.572 -2.759 1.00 0.00 H new ATOM 0 HA CYS A 20 1.323 -0.154 -0.275 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.095 -0.632 -0.285 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.792 -2.301 -0.725 1.00 0.00 H new ATOM 274 N GLY A 21 3.092 -1.760 0.010 1.00 0.00 N ATOM 275 CA GLY A 21 4.243 -2.669 0.291 1.00 0.00 C ATOM 276 C GLY A 21 3.833 -3.938 1.038 1.00 0.00 C ATOM 277 O GLY A 21 2.765 -4.014 1.610 1.00 0.00 O ATOM 0 H GLY A 21 3.234 -0.804 0.337 1.00 0.00 H new ATOM 0 HA2 GLY A 21 4.719 -2.946 -0.650 1.00 0.00 H new ATOM 0 HA3 GLY A 21 4.988 -2.132 0.879 1.00 0.00 H new ATOM 281 N ARG A 22 4.730 -4.888 1.000 1.00 0.00 N ATOM 282 CA ARG A 22 4.527 -6.217 1.662 1.00 0.00 C ATOM 283 C ARG A 22 4.510 -6.094 3.187 1.00 0.00 C ATOM 284 O ARG A 22 3.976 -6.949 3.867 1.00 0.00 O ATOM 285 CB ARG A 22 5.665 -7.167 1.230 1.00 0.00 C ATOM 286 CG ARG A 22 5.672 -7.403 -0.303 1.00 0.00 C ATOM 287 CD ARG A 22 4.363 -8.092 -0.759 1.00 0.00 C ATOM 288 NE ARG A 22 4.435 -8.344 -2.233 1.00 0.00 N ATOM 289 CZ ARG A 22 5.131 -9.337 -2.731 1.00 0.00 C ATOM 290 NH1 ARG A 22 5.798 -10.144 -1.950 1.00 0.00 N ATOM 291 NH2 ARG A 22 5.137 -9.491 -4.026 1.00 0.00 N ATOM 0 H ARG A 22 5.626 -4.796 0.522 1.00 0.00 H new ATOM 0 HA ARG A 22 3.559 -6.612 1.353 1.00 0.00 H new ATOM 0 HB2 ARG A 22 6.623 -6.748 1.537 1.00 0.00 H new ATOM 0 HB3 ARG A 22 5.555 -8.122 1.744 1.00 0.00 H new ATOM 0 HG2 ARG A 22 5.787 -6.451 -0.821 1.00 0.00 H new ATOM 0 HG3 ARG A 22 6.528 -8.020 -0.577 1.00 0.00 H new ATOM 0 HD2 ARG A 22 4.225 -9.031 -0.223 1.00 0.00 H new ATOM 0 HD3 ARG A 22 3.505 -7.462 -0.526 1.00 0.00 H new ATOM 0 HE ARG A 22 3.929 -7.726 -2.867 1.00 0.00 H new ATOM 0 HH11 ARG A 22 5.781 -10.005 -0.940 1.00 0.00 H new ATOM 0 HH12 ARG A 22 6.336 -10.913 -2.351 1.00 0.00 H new ATOM 0 HH21 ARG A 22 4.610 -8.849 -4.618 1.00 0.00 H new ATOM 0 HH22 ARG A 22 5.668 -10.253 -4.446 1.00 0.00 H new ATOM 305 N ARG A 23 5.095 -5.028 3.674 1.00 0.00 N ATOM 306 CA ARG A 23 5.143 -4.792 5.149 1.00 0.00 C ATOM 307 C ARG A 23 3.800 -4.230 5.649 1.00 0.00 C ATOM 308 O ARG A 23 3.660 -3.909 6.814 1.00 0.00 O ATOM 309 CB ARG A 23 6.289 -3.800 5.458 1.00 0.00 C ATOM 310 CG ARG A 23 6.079 -2.461 4.703 1.00 0.00 C ATOM 311 CD ARG A 23 7.180 -1.460 5.098 1.00 0.00 C ATOM 312 NE ARG A 23 7.081 -1.205 6.572 1.00 0.00 N ATOM 313 CZ ARG A 23 7.829 -0.310 7.166 1.00 0.00 C ATOM 314 NH1 ARG A 23 8.693 0.394 6.483 1.00 0.00 N ATOM 315 NH2 ARG A 23 7.683 -0.144 8.451 1.00 0.00 N ATOM 0 H ARG A 23 5.544 -4.307 3.109 1.00 0.00 H new ATOM 0 HA ARG A 23 5.325 -5.736 5.663 1.00 0.00 H new ATOM 0 HB2 ARG A 23 6.335 -3.614 6.531 1.00 0.00 H new ATOM 0 HB3 ARG A 23 7.244 -4.239 5.169 1.00 0.00 H new ATOM 0 HG2 ARG A 23 6.100 -2.633 3.627 1.00 0.00 H new ATOM 0 HG3 ARG A 23 5.098 -2.049 4.941 1.00 0.00 H new ATOM 0 HD2 ARG A 23 8.163 -1.859 4.847 1.00 0.00 H new ATOM 0 HD3 ARG A 23 7.063 -0.529 4.543 1.00 0.00 H new ATOM 0 HE ARG A 23 6.414 -1.742 7.126 1.00 0.00 H new ATOM 0 HH11 ARG A 23 8.789 0.248 5.478 1.00 0.00 H new ATOM 0 HH12 ARG A 23 9.271 1.089 6.955 1.00 0.00 H new ATOM 0 HH21 ARG A 23 7.001 -0.704 8.963 1.00 0.00 H new ATOM 0 HH22 ARG A 23 8.251 0.545 8.944 1.00 0.00 H new ATOM 329 N GLY A 24 2.857 -4.130 4.745 1.00 0.00 N ATOM 330 CA GLY A 24 1.505 -3.604 5.091 1.00 0.00 C ATOM 331 C GLY A 24 1.477 -2.082 5.118 1.00 0.00 C ATOM 332 O GLY A 24 0.554 -1.511 5.665 1.00 0.00 O ATOM 0 H GLY A 24 2.971 -4.396 3.767 1.00 0.00 H new ATOM 0 HA2 GLY A 24 0.778 -3.968 4.365 1.00 0.00 H new ATOM 0 HA3 GLY A 24 1.204 -3.990 6.065 1.00 0.00 H new ATOM 336 N LYS A 25 2.478 -1.468 4.532 1.00 0.00 N ATOM 337 CA LYS A 25 2.528 0.029 4.510 1.00 0.00 C ATOM 338 C LYS A 25 2.366 0.473 3.063 1.00 0.00 C ATOM 339 O LYS A 25 2.594 -0.292 2.149 1.00 0.00 O ATOM 340 CB LYS A 25 3.876 0.550 5.034 1.00 0.00 C ATOM 341 CG LYS A 25 4.154 0.066 6.478 1.00 0.00 C ATOM 342 CD LYS A 25 3.098 0.618 7.463 1.00 0.00 C ATOM 343 CE LYS A 25 3.405 0.100 8.878 1.00 0.00 C ATOM 344 NZ LYS A 25 4.760 0.548 9.311 1.00 0.00 N ATOM 0 H LYS A 25 3.258 -1.936 4.071 1.00 0.00 H new ATOM 0 HA LYS A 25 1.738 0.424 5.148 1.00 0.00 H new ATOM 0 HB2 LYS A 25 4.677 0.213 4.376 1.00 0.00 H new ATOM 0 HB3 LYS A 25 3.880 1.640 5.008 1.00 0.00 H new ATOM 0 HG2 LYS A 25 4.148 -1.024 6.507 1.00 0.00 H new ATOM 0 HG3 LYS A 25 5.148 0.388 6.788 1.00 0.00 H new ATOM 0 HD2 LYS A 25 3.108 1.708 7.452 1.00 0.00 H new ATOM 0 HD3 LYS A 25 2.100 0.305 7.157 1.00 0.00 H new ATOM 0 HE2 LYS A 25 2.653 0.465 9.577 1.00 0.00 H new ATOM 0 HE3 LYS A 25 3.352 -0.989 8.893 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 5.379 -0.280 9.427 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 5.162 1.183 8.592 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 4.685 1.054 10.217 1.00 0.00 H new ATOM 358 N CYS A 26 1.975 1.706 2.906 1.00 0.00 N ATOM 359 CA CYS A 26 1.769 2.276 1.541 1.00 0.00 C ATOM 360 C CYS A 26 3.043 2.710 0.808 1.00 0.00 C ATOM 361 O CYS A 26 4.142 2.627 1.319 1.00 0.00 O ATOM 362 CB CYS A 26 0.815 3.449 1.689 1.00 0.00 C ATOM 363 SG CYS A 26 -0.860 3.045 2.220 1.00 0.00 S ATOM 0 H CYS A 26 1.787 2.352 3.672 1.00 0.00 H new ATOM 0 HA CYS A 26 1.367 1.482 0.912 1.00 0.00 H new ATOM 0 HB2 CYS A 26 1.242 4.151 2.405 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.756 3.967 0.732 1.00 0.00 H new