USER MOD reduce.3.24.130724 H: found=0, std=0, add=179, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 179 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 1 CYS N :NH3+ -127:sc= 1.09 (180deg=0.24) 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+ 153:sc= -0.0908 (180deg=-0.479) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 MET CE :methyl -168:sc= 0 (180deg=-0.00804) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 108:sc= 0.658! USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 1.497 -0.060 -9.659 1.00 0.00 N ATOM 2 CA CYS A 1 1.676 -0.160 -8.225 1.00 0.00 C ATOM 3 C CYS A 1 2.077 1.196 -7.661 1.00 0.00 C ATOM 4 O CYS A 1 2.308 2.118 -8.441 1.00 0.00 O ATOM 5 CB CYS A 1 2.740 -1.210 -7.916 1.00 0.00 C ATOM 6 SG CYS A 1 4.071 -1.289 -9.140 1.00 0.00 S ATOM 0 H1 CYS A 1 0.560 -0.430 -9.919 1.00 0.00 H new ATOM 0 H2 CYS A 1 1.568 0.936 -9.949 1.00 0.00 H new ATOM 0 H3 CYS A 1 2.234 -0.614 -10.140 1.00 0.00 H new ATOM 0 HA CYS A 1 0.739 -0.464 -7.758 1.00 0.00 H new ATOM 0 HB2 CYS A 1 3.172 -0.998 -6.938 1.00 0.00 H new ATOM 0 HB3 CYS A 1 2.263 -2.188 -7.849 1.00 0.00 H new ATOM 13 N LYS A 2 2.149 1.292 -6.341 1.00 0.00 N ATOM 14 CA LYS A 2 2.523 2.542 -5.702 1.00 0.00 C ATOM 15 C LYS A 2 3.780 2.324 -4.857 1.00 0.00 C ATOM 16 O LYS A 2 3.943 1.270 -4.243 1.00 0.00 O ATOM 17 CB LYS A 2 1.344 3.114 -4.913 1.00 0.00 C ATOM 18 CG LYS A 2 0.948 4.494 -5.441 1.00 0.00 C ATOM 19 CD LYS A 2 -0.083 4.377 -6.566 1.00 0.00 C ATOM 20 CE LYS A 2 0.060 5.529 -7.563 1.00 0.00 C ATOM 21 NZ LYS A 2 -0.717 5.249 -8.792 1.00 0.00 N ATOM 0 H LYS A 2 1.955 0.525 -5.697 1.00 0.00 H new ATOM 0 HA LYS A 2 2.770 3.293 -6.452 1.00 0.00 H new ATOM 0 HB2 LYS A 2 0.493 2.437 -4.982 1.00 0.00 H new ATOM 0 HB3 LYS A 2 1.609 3.187 -3.858 1.00 0.00 H new ATOM 0 HG2 LYS A 2 0.538 5.094 -4.629 1.00 0.00 H new ATOM 0 HG3 LYS A 2 1.833 5.015 -5.807 1.00 0.00 H new ATOM 0 HD2 LYS A 2 0.044 3.426 -7.083 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -1.088 4.379 -6.145 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -0.288 6.457 -7.109 1.00 0.00 H new ATOM 0 HE3 LYS A 2 1.111 5.672 -7.814 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -0.610 6.040 -9.458 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -0.366 4.375 -9.233 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -1.722 5.135 -8.549 1.00 0.00 H new ATOM 35 N GLY A 3 4.636 3.335 -4.853 1.00 0.00 N ATOM 36 CA GLY A 3 5.873 3.265 -4.093 1.00 0.00 C ATOM 37 C GLY A 3 5.589 3.113 -2.597 1.00 0.00 C ATOM 38 O GLY A 3 4.734 3.807 -2.049 1.00 0.00 O ATOM 0 H GLY A 3 4.498 4.207 -5.364 1.00 0.00 H new ATOM 0 HA2 GLY A 3 6.471 2.422 -4.441 1.00 0.00 H new ATOM 0 HA3 GLY A 3 6.462 4.166 -4.265 1.00 0.00 H new ATOM 42 N LYS A 4 6.323 2.200 -1.979 1.00 0.00 N ATOM 43 CA LYS A 4 6.162 1.947 -0.557 1.00 0.00 C ATOM 44 C LYS A 4 5.958 3.276 0.173 1.00 0.00 C ATOM 45 O LYS A 4 6.725 4.218 -0.019 1.00 0.00 O ATOM 46 CB LYS A 4 7.337 1.126 -0.022 1.00 0.00 C ATOM 47 CG LYS A 4 8.664 1.853 -0.251 1.00 0.00 C ATOM 48 CD LYS A 4 9.641 1.586 0.895 1.00 0.00 C ATOM 49 CE LYS A 4 11.089 1.763 0.433 1.00 0.00 C ATOM 50 NZ LYS A 4 11.800 0.465 0.444 1.00 0.00 N ATOM 0 H LYS A 4 7.031 1.626 -2.437 1.00 0.00 H new ATOM 0 HA LYS A 4 5.273 1.343 -0.376 1.00 0.00 H new ATOM 0 HB2 LYS A 4 7.200 0.939 1.043 1.00 0.00 H new ATOM 0 HB3 LYS A 4 7.361 0.154 -0.515 1.00 0.00 H new ATOM 0 HG2 LYS A 4 9.104 1.525 -1.193 1.00 0.00 H new ATOM 0 HG3 LYS A 4 8.485 2.925 -0.339 1.00 0.00 H new ATOM 0 HD2 LYS A 4 9.433 2.266 1.721 1.00 0.00 H new ATOM 0 HD3 LYS A 4 9.497 0.574 1.272 1.00 0.00 H new ATOM 0 HE2 LYS A 4 11.107 2.186 -0.572 1.00 0.00 H new ATOM 0 HE3 LYS A 4 11.601 2.470 1.086 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 12.781 0.604 0.128 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 11.799 0.077 1.409 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 11.320 -0.199 -0.197 1.00 0.00 H new ATOM 64 N GLY A 5 4.919 3.310 0.995 1.00 0.00 N ATOM 65 CA GLY A 5 4.604 4.507 1.754 1.00 0.00 C ATOM 66 C GLY A 5 3.628 5.402 0.987 1.00 0.00 C ATOM 67 O GLY A 5 3.448 6.569 1.333 1.00 0.00 O ATOM 0 H GLY A 5 4.285 2.527 1.151 1.00 0.00 H new ATOM 0 HA2 GLY A 5 4.170 4.229 2.715 1.00 0.00 H new ATOM 0 HA3 GLY A 5 5.520 5.059 1.966 1.00 0.00 H new ATOM 71 N ALA A 6 3.025 4.822 -0.040 1.00 0.00 N ATOM 72 CA ALA A 6 2.073 5.552 -0.860 1.00 0.00 C ATOM 73 C ALA A 6 0.653 5.116 -0.494 1.00 0.00 C ATOM 74 O ALA A 6 0.381 3.924 -0.362 1.00 0.00 O ATOM 75 CB ALA A 6 2.391 5.324 -2.338 1.00 0.00 C ATOM 0 H ALA A 6 3.177 3.854 -0.323 1.00 0.00 H new ATOM 0 HA ALA A 6 2.147 6.623 -0.673 1.00 0.00 H new ATOM 0 HB1 ALA A 6 1.677 5.872 -2.953 1.00 0.00 H new ATOM 0 HB2 ALA A 6 3.400 5.677 -2.552 1.00 0.00 H new ATOM 0 HB3 ALA A 6 2.324 4.260 -2.565 1.00 0.00 H new ATOM 81 N LYS A 7 -0.216 6.105 -0.341 1.00 0.00 N ATOM 82 CA LYS A 7 -1.600 5.839 0.007 1.00 0.00 C ATOM 83 C LYS A 7 -2.135 4.710 -0.877 1.00 0.00 C ATOM 84 O LYS A 7 -2.089 4.801 -2.103 1.00 0.00 O ATOM 85 CB LYS A 7 -2.428 7.123 -0.068 1.00 0.00 C ATOM 86 CG LYS A 7 -3.027 7.469 1.297 1.00 0.00 C ATOM 87 CD LYS A 7 -2.007 8.194 2.176 1.00 0.00 C ATOM 88 CE LYS A 7 -2.123 9.711 2.014 1.00 0.00 C ATOM 89 NZ LYS A 7 -3.402 10.196 2.579 1.00 0.00 N ATOM 0 H LYS A 7 0.013 7.093 -0.452 1.00 0.00 H new ATOM 0 HA LYS A 7 -1.675 5.499 1.040 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -1.801 7.945 -0.413 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -3.227 7.003 -0.800 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -3.908 8.097 1.163 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -3.358 6.557 1.794 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -2.164 7.923 3.220 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -1.000 7.872 1.911 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -1.288 10.201 2.515 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -2.061 9.976 0.958 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -3.294 11.185 2.883 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -4.146 10.136 1.855 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -3.665 9.609 3.396 1.00 0.00 H new ATOM 103 N CYS A 8 -2.630 3.671 -0.221 1.00 0.00 N ATOM 104 CA CYS A 8 -3.173 2.526 -0.932 1.00 0.00 C ATOM 105 C CYS A 8 -4.542 2.194 -0.335 1.00 0.00 C ATOM 106 O CYS A 8 -4.949 2.790 0.662 1.00 0.00 O ATOM 107 CB CYS A 8 -2.223 1.327 -0.881 1.00 0.00 C ATOM 108 SG CYS A 8 -1.365 1.094 0.717 1.00 0.00 S ATOM 0 H CYS A 8 -2.666 3.598 0.796 1.00 0.00 H new ATOM 0 HA CYS A 8 -3.288 2.772 -1.988 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.789 0.423 -1.108 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.475 1.441 -1.666 1.00 0.00 H new ATOM 113 N SER A 9 -5.215 1.246 -0.969 1.00 0.00 N ATOM 114 CA SER A 9 -6.530 0.829 -0.514 1.00 0.00 C ATOM 115 C SER A 9 -6.393 -0.153 0.652 1.00 0.00 C ATOM 116 O SER A 9 -5.289 -0.394 1.139 1.00 0.00 O ATOM 117 CB SER A 9 -7.331 0.194 -1.651 1.00 0.00 C ATOM 118 OG SER A 9 -8.101 1.157 -2.365 1.00 0.00 O ATOM 0 H SER A 9 -4.874 0.754 -1.795 1.00 0.00 H new ATOM 0 HA SER A 9 -7.071 1.713 -0.175 1.00 0.00 H new ATOM 0 HB2 SER A 9 -6.650 -0.307 -2.339 1.00 0.00 H new ATOM 0 HB3 SER A 9 -7.993 -0.571 -1.245 1.00 0.00 H new ATOM 0 HG SER A 9 -8.597 0.712 -3.084 1.00 0.00 H new ATOM 124 N ARG A 10 -7.529 -0.695 1.065 1.00 0.00 N ATOM 125 CA ARG A 10 -7.549 -1.646 2.163 1.00 0.00 C ATOM 126 C ARG A 10 -6.993 -2.996 1.708 1.00 0.00 C ATOM 127 O ARG A 10 -7.751 -3.936 1.472 1.00 0.00 O ATOM 128 CB ARG A 10 -8.970 -1.841 2.696 1.00 0.00 C ATOM 129 CG ARG A 10 -9.296 -0.809 3.779 1.00 0.00 C ATOM 130 CD ARG A 10 -10.786 -0.461 3.772 1.00 0.00 C ATOM 131 NE ARG A 10 -11.272 -0.288 5.160 1.00 0.00 N ATOM 132 CZ ARG A 10 -12.383 0.384 5.489 1.00 0.00 C ATOM 133 NH1 ARG A 10 -13.132 0.949 4.532 1.00 0.00 N ATOM 134 NH2 ARG A 10 -12.746 0.491 6.774 1.00 0.00 N ATOM 0 H ARG A 10 -8.443 -0.494 0.659 1.00 0.00 H new ATOM 0 HA ARG A 10 -6.925 -1.244 2.961 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -9.685 -1.753 1.878 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -9.075 -2.847 3.103 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -9.015 -1.201 4.756 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -8.707 0.094 3.616 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -10.952 0.454 3.203 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -11.350 -1.251 3.276 1.00 0.00 H new ATOM 0 HE ARG A 10 -10.726 -0.707 5.913 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -12.856 0.867 3.553 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -13.978 1.461 4.782 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -12.176 0.061 7.502 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -13.592 1.003 7.024 1.00 0.00 H new ATOM 148 N LEU A 11 -5.674 -3.049 1.596 1.00 0.00 N ATOM 149 CA LEU A 11 -5.007 -4.269 1.172 1.00 0.00 C ATOM 150 C LEU A 11 -5.599 -4.731 -0.160 1.00 0.00 C ATOM 151 O LEU A 11 -6.494 -5.575 -0.187 1.00 0.00 O ATOM 152 CB LEU A 11 -5.074 -5.327 2.276 1.00 0.00 C ATOM 153 CG LEU A 11 -4.012 -5.221 3.372 1.00 0.00 C ATOM 154 CD1 LEU A 11 -2.603 -5.238 2.773 1.00 0.00 C ATOM 155 CD2 LEU A 11 -4.248 -3.989 4.248 1.00 0.00 C ATOM 0 H LEU A 11 -5.049 -2.267 1.791 1.00 0.00 H new ATOM 0 HA LEU A 11 -3.946 -4.085 1.003 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -6.057 -5.273 2.744 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -4.994 -6.311 1.814 1.00 0.00 H new ATOM 0 HG LEU A 11 -4.099 -6.095 4.017 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -1.867 -5.161 3.573 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -2.451 -6.169 2.228 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -2.487 -4.395 2.091 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -3.479 -3.938 5.019 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -4.205 -3.091 3.632 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -5.229 -4.059 4.718 1.00 0.00 H new ATOM 167 N MET A 12 -5.075 -4.159 -1.235 1.00 0.00 N ATOM 168 CA MET A 12 -5.541 -4.502 -2.567 1.00 0.00 C ATOM 169 C MET A 12 -4.364 -4.787 -3.503 1.00 0.00 C ATOM 170 O MET A 12 -4.508 -4.729 -4.723 1.00 0.00 O ATOM 171 CB MET A 12 -6.374 -3.349 -3.130 1.00 0.00 C ATOM 172 CG MET A 12 -7.663 -3.161 -2.327 1.00 0.00 C ATOM 173 SD MET A 12 -8.946 -2.500 -3.379 1.00 0.00 S ATOM 174 CE MET A 12 -10.282 -2.385 -2.201 1.00 0.00 C ATOM 0 H MET A 12 -4.332 -3.460 -1.210 1.00 0.00 H new ATOM 0 HA MET A 12 -6.152 -5.402 -2.497 1.00 0.00 H new ATOM 0 HB2 MET A 12 -5.790 -2.429 -3.108 1.00 0.00 H new ATOM 0 HB3 MET A 12 -6.617 -3.547 -4.174 1.00 0.00 H new ATOM 0 HG2 MET A 12 -7.982 -4.115 -1.906 1.00 0.00 H new ATOM 0 HG3 MET A 12 -7.485 -2.487 -1.489 1.00 0.00 H new ATOM 0 HE1 MET A 12 -11.217 -2.194 -2.728 1.00 0.00 H new ATOM 0 HE2 MET A 12 -10.362 -3.321 -1.649 1.00 0.00 H new ATOM 0 HE3 MET A 12 -10.085 -1.569 -1.505 1.00 0.00 H new ATOM 184 N TYR A 13 -3.226 -5.086 -2.895 1.00 0.00 N ATOM 185 CA TYR A 13 -2.024 -5.379 -3.658 1.00 0.00 C ATOM 186 C TYR A 13 -1.847 -4.381 -4.805 1.00 0.00 C ATOM 187 O TYR A 13 -2.183 -4.679 -5.949 1.00 0.00 O ATOM 188 CB TYR A 13 -2.227 -6.778 -4.243 1.00 0.00 C ATOM 189 CG TYR A 13 -2.093 -7.906 -3.218 1.00 0.00 C ATOM 190 CD1 TYR A 13 -2.971 -7.979 -2.154 1.00 0.00 C ATOM 191 CD2 TYR A 13 -1.096 -8.849 -3.355 1.00 0.00 C ATOM 192 CE1 TYR A 13 -2.845 -9.041 -1.190 1.00 0.00 C ATOM 193 CE2 TYR A 13 -0.970 -9.911 -2.390 1.00 0.00 C ATOM 194 CZ TYR A 13 -1.852 -9.954 -1.355 1.00 0.00 C ATOM 195 OH TYR A 13 -1.733 -10.957 -0.444 1.00 0.00 O ATOM 0 H TYR A 13 -3.110 -5.132 -1.883 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.141 -5.315 -3.023 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -3.216 -6.830 -4.698 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -1.500 -6.937 -5.040 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -3.751 -7.240 -2.045 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -0.409 -8.791 -4.186 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -3.525 -9.111 -0.354 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -0.194 -10.656 -2.486 1.00 0.00 H new ATOM 0 HH TYR A 13 -0.981 -11.535 -0.690 1.00 0.00 H new ATOM 205 N ASP A 14 -1.317 -3.218 -4.457 1.00 0.00 N ATOM 206 CA ASP A 14 -1.090 -2.174 -5.443 1.00 0.00 C ATOM 207 C ASP A 14 0.240 -1.478 -5.146 1.00 0.00 C ATOM 208 O ASP A 14 0.471 -0.356 -5.594 1.00 0.00 O ATOM 209 CB ASP A 14 -2.197 -1.120 -5.393 1.00 0.00 C ATOM 210 CG ASP A 14 -1.959 0.021 -4.400 1.00 0.00 C ATOM 211 OD1 ASP A 14 -2.149 -0.232 -3.191 1.00 0.00 O ATOM 212 OD2 ASP A 14 -1.593 1.118 -4.873 1.00 0.00 O ATOM 0 H ASP A 14 -1.038 -2.975 -3.506 1.00 0.00 H new ATOM 0 HA ASP A 14 -1.078 -2.638 -6.429 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -2.319 -0.695 -6.389 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -3.136 -1.612 -5.140 1.00 0.00 H new ATOM 217 N CYS A 15 1.080 -2.173 -4.393 1.00 0.00 N ATOM 218 CA CYS A 15 2.381 -1.637 -4.031 1.00 0.00 C ATOM 219 C CYS A 15 3.427 -2.235 -4.973 1.00 0.00 C ATOM 220 O CYS A 15 3.258 -3.351 -5.464 1.00 0.00 O ATOM 221 CB CYS A 15 2.714 -1.904 -2.563 1.00 0.00 C ATOM 222 SG CYS A 15 1.339 -1.601 -1.394 1.00 0.00 S ATOM 0 H CYS A 15 0.885 -3.103 -4.023 1.00 0.00 H new ATOM 0 HA CYS A 15 2.374 -0.553 -4.141 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.036 -2.940 -2.461 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.559 -1.278 -2.277 1.00 0.00 H new ATOM 227 N CYS A 16 4.484 -1.469 -5.195 1.00 0.00 N ATOM 228 CA CYS A 16 5.557 -1.911 -6.070 1.00 0.00 C ATOM 229 C CYS A 16 6.549 -2.727 -5.238 1.00 0.00 C ATOM 230 O CYS A 16 7.332 -3.503 -5.785 1.00 0.00 O ATOM 231 CB CYS A 16 6.235 -0.733 -6.773 1.00 0.00 C ATOM 232 SG CYS A 16 5.517 -0.292 -8.397 1.00 0.00 S ATOM 0 H CYS A 16 4.621 -0.545 -4.785 1.00 0.00 H new ATOM 0 HA CYS A 16 5.149 -2.536 -6.864 1.00 0.00 H new ATOM 0 HB2 CYS A 16 6.185 0.139 -6.121 1.00 0.00 H new ATOM 0 HB3 CYS A 16 7.290 -0.968 -6.910 1.00 0.00 H new ATOM 237 N THR A 17 6.485 -2.522 -3.932 1.00 0.00 N ATOM 238 CA THR A 17 7.367 -3.229 -3.019 1.00 0.00 C ATOM 239 C THR A 17 6.678 -4.478 -2.469 1.00 0.00 C ATOM 240 O THR A 17 7.067 -5.601 -2.792 1.00 0.00 O ATOM 241 CB THR A 17 7.806 -2.248 -1.929 1.00 0.00 C ATOM 242 OG1 THR A 17 6.608 -1.977 -1.205 1.00 0.00 O ATOM 243 CG2 THR A 17 8.214 -0.887 -2.496 1.00 0.00 C ATOM 0 H THR A 17 5.836 -1.876 -3.483 1.00 0.00 H new ATOM 0 HA THR A 17 8.259 -3.588 -3.532 1.00 0.00 H new ATOM 0 HB THR A 17 8.640 -2.674 -1.371 1.00 0.00 H new ATOM 0 HG1 THR A 17 6.648 -2.416 -0.330 1.00 0.00 H new ATOM 0 HG21 THR A 17 8.516 -0.229 -1.681 1.00 0.00 H new ATOM 0 HG22 THR A 17 9.047 -1.016 -3.187 1.00 0.00 H new ATOM 0 HG23 THR A 17 7.369 -0.445 -3.025 1.00 0.00 H new ATOM 251 N GLY A 18 5.664 -4.244 -1.649 1.00 0.00 N ATOM 252 CA GLY A 18 4.915 -5.337 -1.052 1.00 0.00 C ATOM 253 C GLY A 18 3.410 -5.077 -1.129 1.00 0.00 C ATOM 254 O GLY A 18 2.827 -5.097 -2.212 1.00 0.00 O ATOM 0 H GLY A 18 5.343 -3.313 -1.384 1.00 0.00 H new ATOM 0 HA2 GLY A 18 5.153 -6.269 -1.565 1.00 0.00 H new ATOM 0 HA3 GLY A 18 5.213 -5.461 -0.011 1.00 0.00 H new ATOM 258 N SER A 19 2.823 -4.838 0.034 1.00 0.00 N ATOM 259 CA SER A 19 1.396 -4.574 0.113 1.00 0.00 C ATOM 260 C SER A 19 1.136 -3.357 1.003 1.00 0.00 C ATOM 261 O SER A 19 2.068 -2.789 1.571 1.00 0.00 O ATOM 262 CB SER A 19 0.639 -5.793 0.645 1.00 0.00 C ATOM 263 OG SER A 19 0.140 -6.613 -0.408 1.00 0.00 O ATOM 0 H SER A 19 3.310 -4.822 0.930 1.00 0.00 H new ATOM 0 HA SER A 19 1.031 -4.364 -0.893 1.00 0.00 H new ATOM 0 HB2 SER A 19 1.301 -6.382 1.280 1.00 0.00 H new ATOM 0 HB3 SER A 19 -0.190 -5.461 1.270 1.00 0.00 H new ATOM 0 HG SER A 19 -0.335 -7.381 -0.027 1.00 0.00 H new ATOM 269 N CYS A 20 -0.134 -2.992 1.096 1.00 0.00 N ATOM 270 CA CYS A 20 -0.528 -1.853 1.907 1.00 0.00 C ATOM 271 C CYS A 20 -0.064 -2.104 3.344 1.00 0.00 C ATOM 272 O CYS A 20 -0.032 -3.245 3.800 1.00 0.00 O ATOM 273 CB CYS A 20 -2.035 -1.598 1.831 1.00 0.00 C ATOM 274 SG CYS A 20 -2.526 0.154 2.021 1.00 0.00 S ATOM 0 H CYS A 20 -0.904 -3.465 0.623 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.053 -0.949 1.524 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.403 -1.962 0.872 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -2.528 -2.185 2.606 1.00 0.00 H new ATOM 279 N ARG A 21 0.283 -1.017 4.017 1.00 0.00 N ATOM 280 CA ARG A 21 0.744 -1.104 5.392 1.00 0.00 C ATOM 281 C ARG A 21 0.302 0.132 6.180 1.00 0.00 C ATOM 282 O ARG A 21 1.024 1.126 6.237 1.00 0.00 O ATOM 283 CB ARG A 21 2.267 -1.222 5.457 1.00 0.00 C ATOM 284 CG ARG A 21 2.750 -2.482 4.733 1.00 0.00 C ATOM 285 CD ARG A 21 4.203 -2.797 5.093 1.00 0.00 C ATOM 286 NE ARG A 21 4.253 -3.637 6.311 1.00 0.00 N ATOM 287 CZ ARG A 21 3.835 -4.909 6.365 1.00 0.00 C ATOM 288 NH1 ARG A 21 3.335 -5.497 5.269 1.00 0.00 N ATOM 289 NH2 ARG A 21 3.918 -5.595 7.513 1.00 0.00 N ATOM 0 H ARG A 21 0.254 -0.071 3.636 1.00 0.00 H new ATOM 0 HA ARG A 21 0.303 -1.998 5.832 1.00 0.00 H new ATOM 0 HB2 ARG A 21 2.723 -0.341 5.006 1.00 0.00 H new ATOM 0 HB3 ARG A 21 2.589 -1.250 6.498 1.00 0.00 H new ATOM 0 HG2 ARG A 21 2.114 -3.326 5.000 1.00 0.00 H new ATOM 0 HG3 ARG A 21 2.660 -2.344 3.656 1.00 0.00 H new ATOM 0 HD2 ARG A 21 4.687 -3.314 4.265 1.00 0.00 H new ATOM 0 HD3 ARG A 21 4.754 -1.871 5.257 1.00 0.00 H new ATOM 0 HE ARG A 21 4.629 -3.221 7.163 1.00 0.00 H new ATOM 0 HH11 ARG A 21 3.273 -4.976 4.394 1.00 0.00 H new ATOM 0 HH12 ARG A 21 3.017 -6.465 5.310 1.00 0.00 H new ATOM 0 HH21 ARG A 21 4.300 -5.149 8.347 1.00 0.00 H new ATOM 0 HH22 ARG A 21 3.599 -6.563 7.553 1.00 0.00 H new ATOM 303 N SER A 22 -0.882 0.029 6.766 1.00 0.00 N ATOM 304 CA SER A 22 -1.427 1.126 7.547 1.00 0.00 C ATOM 305 C SER A 22 -1.910 2.241 6.617 1.00 0.00 C ATOM 306 O SER A 22 -1.907 3.412 6.993 1.00 0.00 O ATOM 307 CB SER A 22 -0.393 1.668 8.534 1.00 0.00 C ATOM 308 OG SER A 22 -0.834 1.558 9.884 1.00 0.00 O ATOM 0 H SER A 22 -1.479 -0.797 6.716 1.00 0.00 H new ATOM 0 HA SER A 22 -2.273 0.749 8.122 1.00 0.00 H new ATOM 0 HB2 SER A 22 0.544 1.124 8.413 1.00 0.00 H new ATOM 0 HB3 SER A 22 -0.186 2.713 8.304 1.00 0.00 H new ATOM 0 HG SER A 22 -0.145 1.913 10.483 1.00 0.00 H new ATOM 314 N GLY A 23 -2.314 1.837 5.422 1.00 0.00 N ATOM 315 CA GLY A 23 -2.798 2.788 4.434 1.00 0.00 C ATOM 316 C GLY A 23 -1.671 3.227 3.497 1.00 0.00 C ATOM 317 O GLY A 23 -1.919 3.894 2.493 1.00 0.00 O ATOM 0 H GLY A 23 -2.316 0.864 5.115 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -3.603 2.337 3.854 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -3.217 3.659 4.937 1.00 0.00 H new ATOM 321 N LYS A 24 -0.459 2.835 3.858 1.00 0.00 N ATOM 322 CA LYS A 24 0.708 3.180 3.061 1.00 0.00 C ATOM 323 C LYS A 24 1.370 1.898 2.554 1.00 0.00 C ATOM 324 O LYS A 24 1.624 0.977 3.330 1.00 0.00 O ATOM 325 CB LYS A 24 1.649 4.087 3.855 1.00 0.00 C ATOM 326 CG LYS A 24 0.872 4.938 4.861 1.00 0.00 C ATOM 327 CD LYS A 24 1.500 6.326 5.007 1.00 0.00 C ATOM 328 CE LYS A 24 0.763 7.154 6.060 1.00 0.00 C ATOM 329 NZ LYS A 24 1.574 7.269 7.291 1.00 0.00 N ATOM 0 H LYS A 24 -0.258 2.282 4.691 1.00 0.00 H new ATOM 0 HA LYS A 24 0.414 3.756 2.183 1.00 0.00 H new ATOM 0 HB2 LYS A 24 2.387 3.481 4.380 1.00 0.00 H new ATOM 0 HB3 LYS A 24 2.197 4.736 3.172 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -0.164 5.036 4.536 1.00 0.00 H new ATOM 0 HG3 LYS A 24 0.856 4.438 5.830 1.00 0.00 H new ATOM 0 HD2 LYS A 24 2.549 6.227 5.286 1.00 0.00 H new ATOM 0 HD3 LYS A 24 1.473 6.844 4.048 1.00 0.00 H new ATOM 0 HE2 LYS A 24 0.548 8.147 5.665 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -0.195 6.689 6.291 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 1.058 7.834 7.995 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 1.757 6.320 7.676 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 2.478 7.733 7.069 1.00 0.00 H new ATOM 343 N CYS A 25 1.633 1.879 1.256 1.00 0.00 N ATOM 344 CA CYS A 25 2.262 0.725 0.636 1.00 0.00 C ATOM 345 C CYS A 25 3.505 0.360 1.451 1.00 0.00 C ATOM 346 O CYS A 25 4.163 1.204 2.052 1.00 0.00 O ATOM 347 CB CYS A 25 2.599 0.985 -0.834 1.00 0.00 C ATOM 348 SG CYS A 25 1.279 0.529 -2.016 1.00 0.00 S ATOM 0 H CYS A 25 1.422 2.645 0.616 1.00 0.00 H new ATOM 0 HA CYS A 25 1.568 -0.115 0.638 1.00 0.00 H new ATOM 0 HB2 CYS A 25 2.828 2.043 -0.958 1.00 0.00 H new ATOM 0 HB3 CYS A 25 3.503 0.431 -1.089 1.00 0.00 H new ATOM 353 N GLY A 26 3.813 -0.939 1.457 1.00 0.00 N ATOM 354 CA GLY A 26 4.961 -1.445 2.183 1.00 0.00 C ATOM 355 C GLY A 26 5.220 -2.899 1.814 1.00 0.00 C ATOM 356 O GLY A 26 4.418 -3.775 2.132 1.00 0.00 O ATOM 357 OXT GLY A 26 6.219 -3.226 1.198 1.00 0.00 O ATOM 0 H GLY A 26 3.278 -1.654 0.964 1.00 0.00 H new ATOM 0 HA2 GLY A 26 5.840 -0.842 1.953 1.00 0.00 H new ATOM 0 HA3 GLY A 26 4.788 -1.360 3.256 1.00 0.00 H new TER 361 GLY A 26