USER MOD reduce.3.24.130724 H: found=0, std=0, add=176, rem=0, adj=9 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 Set 1.1: A 9 SER OG : rot -170:sc= -0.0386 USER MOD Set 1.2: A 12 MET CE :methyl 170:sc= -0.378 (180deg=-0.465) USER MOD Single : A 1 CYS N :NH3+ -135:sc= 0.144 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ -164:sc= -0.0373 (180deg=-0.354) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 74:sc= 0.177 USER MOD Single : A 17 THR OG1 : rot -60:sc= 0.931 USER MOD Single : A 19 SER OG : rot 59:sc= 0.669 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ -142:sc= -2.94! (180deg=-5.64!) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 20.868 -5.533 3.785 1.00 0.00 N ATOM 2 CA CYS A 1 19.903 -4.419 3.576 1.00 0.00 C ATOM 3 C CYS A 1 20.085 -3.341 4.660 1.00 0.00 C ATOM 4 O CYS A 1 20.939 -3.477 5.514 1.00 0.00 O ATOM 5 CB CYS A 1 18.485 -4.973 3.623 1.00 0.00 C ATOM 6 SG CYS A 1 17.946 -5.781 5.148 1.00 0.00 S ATOM 0 H1 CYS A 1 21.301 -5.792 2.876 1.00 0.00 H new ATOM 0 H2 CYS A 1 21.610 -5.230 4.448 1.00 0.00 H new ATOM 0 H3 CYS A 1 20.368 -6.356 4.178 1.00 0.00 H new ATOM 0 HA CYS A 1 20.086 -3.961 2.604 1.00 0.00 H new ATOM 0 HB2 CYS A 1 17.798 -4.152 3.418 1.00 0.00 H new ATOM 0 HB3 CYS A 1 18.378 -5.689 2.808 1.00 0.00 H new ATOM 13 N LYS A 2 19.274 -2.310 4.590 1.00 0.00 N ATOM 14 CA LYS A 2 19.342 -1.173 5.579 1.00 0.00 C ATOM 15 C LYS A 2 17.981 -0.540 5.918 1.00 0.00 C ATOM 16 O LYS A 2 16.945 -0.919 5.412 1.00 0.00 O ATOM 17 CB LYS A 2 20.264 -0.056 5.015 1.00 0.00 C ATOM 18 CG LYS A 2 21.709 -0.537 4.820 1.00 0.00 C ATOM 19 CD LYS A 2 22.380 -0.859 6.175 1.00 0.00 C ATOM 20 CE LYS A 2 23.807 -1.362 5.917 1.00 0.00 C ATOM 21 NZ LYS A 2 24.469 -1.688 7.211 1.00 0.00 N ATOM 0 H LYS A 2 18.553 -2.203 3.877 1.00 0.00 H new ATOM 0 HA LYS A 2 19.730 -1.607 6.500 1.00 0.00 H new ATOM 0 HB2 LYS A 2 19.867 0.292 4.061 1.00 0.00 H new ATOM 0 HB3 LYS A 2 20.256 0.796 5.694 1.00 0.00 H new ATOM 0 HG2 LYS A 2 21.717 -1.425 4.187 1.00 0.00 H new ATOM 0 HG3 LYS A 2 22.283 0.230 4.300 1.00 0.00 H new ATOM 0 HD2 LYS A 2 22.402 0.030 6.805 1.00 0.00 H new ATOM 0 HD3 LYS A 2 21.805 -1.615 6.710 1.00 0.00 H new ATOM 0 HE2 LYS A 2 23.781 -2.245 5.279 1.00 0.00 H new ATOM 0 HE3 LYS A 2 24.380 -0.602 5.386 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 25.435 -2.028 7.031 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 24.507 -0.836 7.806 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 23.927 -2.428 7.701 1.00 0.00 H new ATOM 35 N GLY A 3 18.055 0.433 6.790 1.00 0.00 N ATOM 36 CA GLY A 3 16.836 1.174 7.248 1.00 0.00 C ATOM 37 C GLY A 3 16.411 2.248 6.235 1.00 0.00 C ATOM 38 O GLY A 3 17.102 2.500 5.265 1.00 0.00 O ATOM 0 H GLY A 3 18.926 0.753 7.213 1.00 0.00 H new ATOM 0 HA2 GLY A 3 16.017 0.470 7.398 1.00 0.00 H new ATOM 0 HA3 GLY A 3 17.035 1.641 8.212 1.00 0.00 H new ATOM 42 N LYS A 4 15.278 2.854 6.494 1.00 0.00 N ATOM 43 CA LYS A 4 14.761 3.919 5.578 1.00 0.00 C ATOM 44 C LYS A 4 15.697 5.141 5.579 1.00 0.00 C ATOM 45 O LYS A 4 16.229 5.520 6.605 1.00 0.00 O ATOM 46 CB LYS A 4 13.339 4.333 6.032 1.00 0.00 C ATOM 47 CG LYS A 4 13.336 4.888 7.471 1.00 0.00 C ATOM 48 CD LYS A 4 11.890 5.262 7.851 1.00 0.00 C ATOM 49 CE LYS A 4 11.844 5.824 9.284 1.00 0.00 C ATOM 50 NZ LYS A 4 12.318 4.800 10.259 1.00 0.00 N ATOM 0 H LYS A 4 14.688 2.657 7.302 1.00 0.00 H new ATOM 0 HA LYS A 4 14.721 3.527 4.562 1.00 0.00 H new ATOM 0 HB2 LYS A 4 12.945 5.087 5.351 1.00 0.00 H new ATOM 0 HB3 LYS A 4 12.674 3.472 5.973 1.00 0.00 H new ATOM 0 HG2 LYS A 4 13.729 4.144 8.164 1.00 0.00 H new ATOM 0 HG3 LYS A 4 13.984 5.762 7.541 1.00 0.00 H new ATOM 0 HD2 LYS A 4 11.502 6.001 7.150 1.00 0.00 H new ATOM 0 HD3 LYS A 4 11.248 4.384 7.776 1.00 0.00 H new ATOM 0 HE2 LYS A 4 12.467 6.716 9.352 1.00 0.00 H new ATOM 0 HE3 LYS A 4 10.826 6.126 9.530 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 12.034 5.078 11.220 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 11.897 3.878 10.026 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 13.354 4.729 10.211 1.00 0.00 H new ATOM 64 N GLY A 5 15.868 5.712 4.414 1.00 0.00 N ATOM 65 CA GLY A 5 16.749 6.909 4.254 1.00 0.00 C ATOM 66 C GLY A 5 18.237 6.566 4.438 1.00 0.00 C ATOM 67 O GLY A 5 19.073 7.447 4.380 1.00 0.00 O ATOM 0 H GLY A 5 15.426 5.393 3.552 1.00 0.00 H new ATOM 0 HA2 GLY A 5 16.597 7.340 3.264 1.00 0.00 H new ATOM 0 HA3 GLY A 5 16.461 7.669 4.980 1.00 0.00 H new ATOM 71 N ALA A 6 18.528 5.304 4.653 1.00 0.00 N ATOM 72 CA ALA A 6 19.953 4.870 4.847 1.00 0.00 C ATOM 73 C ALA A 6 20.559 4.519 3.486 1.00 0.00 C ATOM 74 O ALA A 6 19.843 4.476 2.505 1.00 0.00 O ATOM 75 CB ALA A 6 19.987 3.640 5.763 1.00 0.00 C ATOM 0 H ALA A 6 17.840 4.553 4.703 1.00 0.00 H new ATOM 0 HA ALA A 6 20.528 5.675 5.304 1.00 0.00 H new ATOM 0 HB1 ALA A 6 21.020 3.322 5.906 1.00 0.00 H new ATOM 0 HB2 ALA A 6 19.548 3.893 6.728 1.00 0.00 H new ATOM 0 HB3 ALA A 6 19.418 2.830 5.306 1.00 0.00 H new ATOM 81 N LYS A 7 21.850 4.275 3.452 1.00 0.00 N ATOM 82 CA LYS A 7 22.517 3.924 2.156 1.00 0.00 C ATOM 83 C LYS A 7 21.719 2.809 1.465 1.00 0.00 C ATOM 84 O LYS A 7 21.373 1.818 2.082 1.00 0.00 O ATOM 85 CB LYS A 7 23.972 3.473 2.449 1.00 0.00 C ATOM 86 CG LYS A 7 24.020 2.245 3.394 1.00 0.00 C ATOM 87 CD LYS A 7 25.479 1.820 3.665 1.00 0.00 C ATOM 88 CE LYS A 7 26.257 2.927 4.407 1.00 0.00 C ATOM 89 NZ LYS A 7 27.648 2.468 4.676 1.00 0.00 N ATOM 0 H LYS A 7 22.468 4.304 4.263 1.00 0.00 H new ATOM 0 HA LYS A 7 22.546 4.787 1.491 1.00 0.00 H new ATOM 0 HB2 LYS A 7 24.472 3.229 1.512 1.00 0.00 H new ATOM 0 HB3 LYS A 7 24.524 4.298 2.899 1.00 0.00 H new ATOM 0 HG2 LYS A 7 23.525 2.485 4.335 1.00 0.00 H new ATOM 0 HG3 LYS A 7 23.471 1.415 2.948 1.00 0.00 H new ATOM 0 HD2 LYS A 7 25.489 0.905 4.258 1.00 0.00 H new ATOM 0 HD3 LYS A 7 25.975 1.594 2.721 1.00 0.00 H new ATOM 0 HE2 LYS A 7 26.274 3.837 3.808 1.00 0.00 H new ATOM 0 HE3 LYS A 7 25.757 3.171 5.344 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 28.170 3.216 5.176 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 27.623 1.611 5.264 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 28.124 2.256 3.776 1.00 0.00 H new ATOM 103 N CYS A 8 21.445 3.017 0.202 1.00 0.00 N ATOM 104 CA CYS A 8 20.664 2.001 -0.565 1.00 0.00 C ATOM 105 C CYS A 8 21.186 1.720 -1.974 1.00 0.00 C ATOM 106 O CYS A 8 22.173 2.288 -2.400 1.00 0.00 O ATOM 107 CB CYS A 8 19.248 2.488 -0.648 1.00 0.00 C ATOM 108 SG CYS A 8 18.877 4.030 -1.514 1.00 0.00 S ATOM 0 H CYS A 8 21.727 3.842 -0.328 1.00 0.00 H new ATOM 0 HA CYS A 8 20.756 1.055 -0.031 1.00 0.00 H new ATOM 0 HB2 CYS A 8 18.661 1.701 -1.120 1.00 0.00 H new ATOM 0 HB3 CYS A 8 18.880 2.592 0.373 1.00 0.00 H new ATOM 113 N SER A 9 20.484 0.837 -2.650 1.00 0.00 N ATOM 114 CA SER A 9 20.859 0.452 -4.042 1.00 0.00 C ATOM 115 C SER A 9 19.584 0.256 -4.869 1.00 0.00 C ATOM 116 O SER A 9 18.719 -0.509 -4.492 1.00 0.00 O ATOM 117 CB SER A 9 21.655 -0.844 -3.987 1.00 0.00 C ATOM 118 OG SER A 9 22.806 -0.527 -3.218 1.00 0.00 O ATOM 0 H SER A 9 19.657 0.363 -2.287 1.00 0.00 H new ATOM 0 HA SER A 9 21.464 1.231 -4.506 1.00 0.00 H new ATOM 0 HB2 SER A 9 21.077 -1.644 -3.524 1.00 0.00 H new ATOM 0 HB3 SER A 9 21.927 -1.184 -4.986 1.00 0.00 H new ATOM 0 HG SER A 9 23.447 -1.267 -3.268 1.00 0.00 H new ATOM 124 N ARG A 10 19.497 0.953 -5.973 1.00 0.00 N ATOM 125 CA ARG A 10 18.291 0.829 -6.853 1.00 0.00 C ATOM 126 C ARG A 10 18.327 -0.477 -7.667 1.00 0.00 C ATOM 127 O ARG A 10 17.358 -0.836 -8.306 1.00 0.00 O ATOM 128 CB ARG A 10 18.240 2.038 -7.799 1.00 0.00 C ATOM 129 CG ARG A 10 19.497 2.100 -8.692 1.00 0.00 C ATOM 130 CD ARG A 10 19.378 3.312 -9.614 1.00 0.00 C ATOM 131 NE ARG A 10 19.329 4.554 -8.779 1.00 0.00 N ATOM 132 CZ ARG A 10 19.336 5.746 -9.322 1.00 0.00 C ATOM 133 NH1 ARG A 10 19.387 5.889 -10.620 1.00 0.00 N ATOM 134 NH2 ARG A 10 19.289 6.777 -8.526 1.00 0.00 N ATOM 0 H ARG A 10 20.209 1.604 -6.305 1.00 0.00 H new ATOM 0 HA ARG A 10 17.399 0.805 -6.228 1.00 0.00 H new ATOM 0 HB2 ARG A 10 17.349 1.977 -8.424 1.00 0.00 H new ATOM 0 HB3 ARG A 10 18.159 2.956 -7.217 1.00 0.00 H new ATOM 0 HG2 ARG A 10 20.394 2.178 -8.078 1.00 0.00 H new ATOM 0 HG3 ARG A 10 19.590 1.186 -9.278 1.00 0.00 H new ATOM 0 HD2 ARG A 10 20.226 3.350 -10.297 1.00 0.00 H new ATOM 0 HD3 ARG A 10 18.479 3.233 -10.226 1.00 0.00 H new ATOM 0 HE ARG A 10 19.289 4.470 -7.763 1.00 0.00 H new ATOM 0 HH11 ARG A 10 19.422 5.067 -11.223 1.00 0.00 H new ATOM 0 HH12 ARG A 10 19.392 6.823 -11.030 1.00 0.00 H new ATOM 0 HH21 ARG A 10 19.248 6.640 -7.516 1.00 0.00 H new ATOM 0 HH22 ARG A 10 19.293 7.721 -8.913 1.00 0.00 H new ATOM 148 N LEU A 11 19.458 -1.137 -7.607 1.00 0.00 N ATOM 149 CA LEU A 11 19.670 -2.426 -8.336 1.00 0.00 C ATOM 150 C LEU A 11 19.976 -3.611 -7.406 1.00 0.00 C ATOM 151 O LEU A 11 20.305 -4.687 -7.866 1.00 0.00 O ATOM 152 CB LEU A 11 20.819 -2.182 -9.364 1.00 0.00 C ATOM 153 CG LEU A 11 22.128 -1.576 -8.745 1.00 0.00 C ATOM 154 CD1 LEU A 11 22.790 -2.488 -7.691 1.00 0.00 C ATOM 155 CD2 LEU A 11 23.138 -1.312 -9.880 1.00 0.00 C ATOM 0 H LEU A 11 20.266 -0.826 -7.067 1.00 0.00 H new ATOM 0 HA LEU A 11 18.747 -2.713 -8.840 1.00 0.00 H new ATOM 0 HB2 LEU A 11 21.065 -3.128 -9.847 1.00 0.00 H new ATOM 0 HB3 LEU A 11 20.456 -1.511 -10.143 1.00 0.00 H new ATOM 0 HG LEU A 11 21.843 -0.656 -8.235 1.00 0.00 H new ATOM 0 HD11 LEU A 11 23.689 -2.006 -7.306 1.00 0.00 H new ATOM 0 HD12 LEU A 11 22.093 -2.663 -6.872 1.00 0.00 H new ATOM 0 HD13 LEU A 11 23.057 -3.440 -8.150 1.00 0.00 H new ATOM 0 HD21 LEU A 11 24.052 -0.891 -9.463 1.00 0.00 H new ATOM 0 HD22 LEU A 11 23.369 -2.249 -10.387 1.00 0.00 H new ATOM 0 HD23 LEU A 11 22.708 -0.610 -10.594 1.00 0.00 H new ATOM 167 N MET A 12 19.856 -3.373 -6.123 1.00 0.00 N ATOM 168 CA MET A 12 20.121 -4.440 -5.103 1.00 0.00 C ATOM 169 C MET A 12 19.140 -4.284 -3.946 1.00 0.00 C ATOM 170 O MET A 12 19.017 -5.164 -3.115 1.00 0.00 O ATOM 171 CB MET A 12 21.607 -4.308 -4.643 1.00 0.00 C ATOM 172 CG MET A 12 21.993 -5.387 -3.612 1.00 0.00 C ATOM 173 SD MET A 12 23.712 -5.394 -3.042 1.00 0.00 S ATOM 174 CE MET A 12 23.568 -4.148 -1.735 1.00 0.00 C ATOM 0 H MET A 12 19.582 -2.472 -5.732 1.00 0.00 H new ATOM 0 HA MET A 12 19.975 -5.437 -5.517 1.00 0.00 H new ATOM 0 HB2 MET A 12 22.263 -4.385 -5.510 1.00 0.00 H new ATOM 0 HB3 MET A 12 21.766 -3.320 -4.210 1.00 0.00 H new ATOM 0 HG2 MET A 12 21.347 -5.272 -2.742 1.00 0.00 H new ATOM 0 HG3 MET A 12 21.774 -6.363 -4.044 1.00 0.00 H new ATOM 0 HE1 MET A 12 24.483 -4.135 -1.143 1.00 0.00 H new ATOM 0 HE2 MET A 12 23.412 -3.167 -2.183 1.00 0.00 H new ATOM 0 HE3 MET A 12 22.723 -4.392 -1.091 1.00 0.00 H new ATOM 184 N TYR A 13 18.469 -3.160 -3.949 1.00 0.00 N ATOM 185 CA TYR A 13 17.459 -2.815 -2.907 1.00 0.00 C ATOM 186 C TYR A 13 17.953 -3.224 -1.522 1.00 0.00 C ATOM 187 O TYR A 13 17.440 -4.099 -0.852 1.00 0.00 O ATOM 188 CB TYR A 13 16.157 -3.523 -3.279 1.00 0.00 C ATOM 189 CG TYR A 13 15.728 -3.062 -4.686 1.00 0.00 C ATOM 190 CD1 TYR A 13 15.472 -1.727 -4.945 1.00 0.00 C ATOM 191 CD2 TYR A 13 15.600 -3.977 -5.715 1.00 0.00 C ATOM 192 CE1 TYR A 13 15.097 -1.317 -6.207 1.00 0.00 C ATOM 193 CE2 TYR A 13 15.224 -3.564 -6.976 1.00 0.00 C ATOM 194 CZ TYR A 13 14.970 -2.233 -7.230 1.00 0.00 C ATOM 195 OH TYR A 13 14.597 -1.824 -8.493 1.00 0.00 O ATOM 0 H TYR A 13 18.587 -2.440 -4.662 1.00 0.00 H new ATOM 0 HA TYR A 13 17.293 -1.738 -2.868 1.00 0.00 H new ATOM 0 HB2 TYR A 13 16.296 -4.604 -3.262 1.00 0.00 H new ATOM 0 HB3 TYR A 13 15.379 -3.290 -2.552 1.00 0.00 H new ATOM 0 HD1 TYR A 13 15.567 -1.000 -4.152 1.00 0.00 H new ATOM 0 HD2 TYR A 13 15.796 -5.023 -5.530 1.00 0.00 H new ATOM 0 HE1 TYR A 13 14.901 -0.272 -6.395 1.00 0.00 H new ATOM 0 HE2 TYR A 13 15.128 -4.289 -7.771 1.00 0.00 H new ATOM 0 HH TYR A 13 15.347 -1.362 -8.922 1.00 0.00 H new ATOM 205 N ASP A 14 18.987 -2.509 -1.185 1.00 0.00 N ATOM 206 CA ASP A 14 19.721 -2.639 0.109 1.00 0.00 C ATOM 207 C ASP A 14 18.900 -1.944 1.217 1.00 0.00 C ATOM 208 O ASP A 14 19.436 -1.444 2.184 1.00 0.00 O ATOM 209 CB ASP A 14 21.105 -1.981 -0.087 1.00 0.00 C ATOM 210 CG ASP A 14 21.969 -2.053 1.188 1.00 0.00 C ATOM 211 OD1 ASP A 14 22.284 -3.165 1.581 1.00 0.00 O ATOM 212 OD2 ASP A 14 22.266 -0.983 1.697 1.00 0.00 O ATOM 0 H ASP A 14 19.379 -1.792 -1.795 1.00 0.00 H new ATOM 0 HA ASP A 14 19.858 -3.678 0.407 1.00 0.00 H new ATOM 0 HB2 ASP A 14 21.627 -2.475 -0.906 1.00 0.00 H new ATOM 0 HB3 ASP A 14 20.972 -0.938 -0.376 1.00 0.00 H new ATOM 217 N CYS A 15 17.609 -1.934 1.006 1.00 0.00 N ATOM 218 CA CYS A 15 16.634 -1.318 1.959 1.00 0.00 C ATOM 219 C CYS A 15 15.672 -2.340 2.581 1.00 0.00 C ATOM 220 O CYS A 15 14.658 -2.694 2.005 1.00 0.00 O ATOM 221 CB CYS A 15 15.853 -0.270 1.206 1.00 0.00 C ATOM 222 SG CYS A 15 16.887 1.028 0.503 1.00 0.00 S ATOM 0 H CYS A 15 17.174 -2.344 0.180 1.00 0.00 H new ATOM 0 HA CYS A 15 17.193 -0.884 2.788 1.00 0.00 H new ATOM 0 HB2 CYS A 15 15.293 -0.752 0.405 1.00 0.00 H new ATOM 0 HB3 CYS A 15 15.123 0.181 1.878 1.00 0.00 H new ATOM 227 N CYS A 16 16.044 -2.771 3.760 1.00 0.00 N ATOM 228 CA CYS A 16 15.257 -3.765 4.543 1.00 0.00 C ATOM 229 C CYS A 16 13.780 -3.363 4.588 1.00 0.00 C ATOM 230 O CYS A 16 12.891 -4.181 4.451 1.00 0.00 O ATOM 231 CB CYS A 16 15.780 -3.819 5.978 1.00 0.00 C ATOM 232 SG CYS A 16 17.521 -4.184 6.305 1.00 0.00 S ATOM 0 H CYS A 16 16.896 -2.460 4.227 1.00 0.00 H new ATOM 0 HA CYS A 16 15.359 -4.737 4.061 1.00 0.00 H new ATOM 0 HB2 CYS A 16 15.561 -2.855 6.437 1.00 0.00 H new ATOM 0 HB3 CYS A 16 15.189 -4.566 6.508 1.00 0.00 H new ATOM 237 N THR A 17 13.608 -2.082 4.782 1.00 0.00 N ATOM 238 CA THR A 17 12.249 -1.477 4.868 1.00 0.00 C ATOM 239 C THR A 17 11.826 -0.673 3.619 1.00 0.00 C ATOM 240 O THR A 17 11.353 0.444 3.730 1.00 0.00 O ATOM 241 CB THR A 17 12.257 -0.613 6.175 1.00 0.00 C ATOM 242 OG1 THR A 17 10.971 -0.018 6.287 1.00 0.00 O ATOM 243 CG2 THR A 17 13.250 0.566 6.102 1.00 0.00 C ATOM 0 H THR A 17 14.373 -1.415 4.887 1.00 0.00 H new ATOM 0 HA THR A 17 11.492 -2.261 4.906 1.00 0.00 H new ATOM 0 HB THR A 17 12.532 -1.265 7.004 1.00 0.00 H new ATOM 0 HG1 THR A 17 10.798 0.539 5.499 1.00 0.00 H new ATOM 0 HG21 THR A 17 13.214 1.130 7.034 1.00 0.00 H new ATOM 0 HG22 THR A 17 14.259 0.183 5.949 1.00 0.00 H new ATOM 0 HG23 THR A 17 12.980 1.219 5.272 1.00 0.00 H new ATOM 251 N GLY A 18 12.002 -1.259 2.458 1.00 0.00 N ATOM 252 CA GLY A 18 11.602 -0.538 1.202 1.00 0.00 C ATOM 253 C GLY A 18 12.518 -0.697 -0.014 1.00 0.00 C ATOM 254 O GLY A 18 13.080 -1.749 -0.253 1.00 0.00 O ATOM 0 H GLY A 18 12.398 -2.189 2.324 1.00 0.00 H new ATOM 0 HA2 GLY A 18 10.605 -0.876 0.921 1.00 0.00 H new ATOM 0 HA3 GLY A 18 11.526 0.525 1.432 1.00 0.00 H new ATOM 258 N SER A 19 12.620 0.392 -0.737 1.00 0.00 N ATOM 259 CA SER A 19 13.454 0.468 -1.978 1.00 0.00 C ATOM 260 C SER A 19 14.398 1.668 -1.860 1.00 0.00 C ATOM 261 O SER A 19 14.289 2.446 -0.931 1.00 0.00 O ATOM 262 CB SER A 19 12.503 0.622 -3.183 1.00 0.00 C ATOM 263 OG SER A 19 13.344 0.651 -4.328 1.00 0.00 O ATOM 0 H SER A 19 12.141 1.263 -0.508 1.00 0.00 H new ATOM 0 HA SER A 19 14.055 -0.431 -2.113 1.00 0.00 H new ATOM 0 HB2 SER A 19 11.798 -0.207 -3.235 1.00 0.00 H new ATOM 0 HB3 SER A 19 11.915 1.536 -3.105 1.00 0.00 H new ATOM 0 HG SER A 19 13.866 -0.177 -4.371 1.00 0.00 H new ATOM 269 N CYS A 20 15.294 1.792 -2.807 1.00 0.00 N ATOM 270 CA CYS A 20 16.263 2.919 -2.782 1.00 0.00 C ATOM 271 C CYS A 20 15.661 4.167 -3.420 1.00 0.00 C ATOM 272 O CYS A 20 14.829 4.066 -4.301 1.00 0.00 O ATOM 273 CB CYS A 20 17.502 2.463 -3.539 1.00 0.00 C ATOM 274 SG CYS A 20 18.979 3.498 -3.457 1.00 0.00 S ATOM 0 H CYS A 20 15.393 1.156 -3.598 1.00 0.00 H new ATOM 0 HA CYS A 20 16.519 3.183 -1.756 1.00 0.00 H new ATOM 0 HB2 CYS A 20 17.769 1.471 -3.174 1.00 0.00 H new ATOM 0 HB3 CYS A 20 17.230 2.354 -4.589 1.00 0.00 H new ATOM 279 N ARG A 21 16.104 5.306 -2.948 1.00 0.00 N ATOM 280 CA ARG A 21 15.599 6.599 -3.485 1.00 0.00 C ATOM 281 C ARG A 21 16.794 7.536 -3.696 1.00 0.00 C ATOM 282 O ARG A 21 17.150 8.327 -2.845 1.00 0.00 O ATOM 283 CB ARG A 21 14.581 7.205 -2.472 1.00 0.00 C ATOM 284 CG ARG A 21 13.957 8.522 -3.007 1.00 0.00 C ATOM 285 CD ARG A 21 13.138 8.279 -4.294 1.00 0.00 C ATOM 286 NE ARG A 21 12.039 7.309 -3.973 1.00 0.00 N ATOM 287 CZ ARG A 21 11.953 6.115 -4.511 1.00 0.00 C ATOM 288 NH1 ARG A 21 12.831 5.687 -5.379 1.00 0.00 N ATOM 289 NH2 ARG A 21 10.952 5.363 -4.145 1.00 0.00 N ATOM 0 H ARG A 21 16.800 5.392 -2.207 1.00 0.00 H new ATOM 0 HA ARG A 21 15.090 6.456 -4.438 1.00 0.00 H new ATOM 0 HB2 ARG A 21 13.790 6.482 -2.273 1.00 0.00 H new ATOM 0 HB3 ARG A 21 15.082 7.398 -1.523 1.00 0.00 H new ATOM 0 HG2 ARG A 21 13.314 8.958 -2.242 1.00 0.00 H new ATOM 0 HG3 ARG A 21 14.748 9.245 -3.209 1.00 0.00 H new ATOM 0 HD2 ARG A 21 12.722 9.217 -4.663 1.00 0.00 H new ATOM 0 HD3 ARG A 21 13.777 7.882 -5.082 1.00 0.00 H new ATOM 0 HE ARG A 21 11.323 7.592 -3.303 1.00 0.00 H new ATOM 0 HH11 ARG A 21 13.609 6.286 -5.655 1.00 0.00 H new ATOM 0 HH12 ARG A 21 12.738 4.754 -5.780 1.00 0.00 H new ATOM 0 HH21 ARG A 21 10.275 5.710 -3.466 1.00 0.00 H new ATOM 0 HH22 ARG A 21 10.846 4.428 -4.538 1.00 0.00 H new ATOM 303 N SER A 22 17.374 7.368 -4.858 1.00 0.00 N ATOM 304 CA SER A 22 18.560 8.171 -5.313 1.00 0.00 C ATOM 305 C SER A 22 19.825 7.943 -4.476 1.00 0.00 C ATOM 306 O SER A 22 20.801 8.652 -4.633 1.00 0.00 O ATOM 307 CB SER A 22 18.190 9.683 -5.291 1.00 0.00 C ATOM 308 OG SER A 22 17.078 9.776 -6.170 1.00 0.00 O ATOM 0 H SER A 22 17.062 6.678 -5.541 1.00 0.00 H new ATOM 0 HA SER A 22 18.797 7.834 -6.322 1.00 0.00 H new ATOM 0 HB2 SER A 22 17.933 10.017 -4.286 1.00 0.00 H new ATOM 0 HB3 SER A 22 19.020 10.302 -5.630 1.00 0.00 H new ATOM 0 HG SER A 22 16.774 10.707 -6.216 1.00 0.00 H new ATOM 314 N GLY A 23 19.769 6.960 -3.614 1.00 0.00 N ATOM 315 CA GLY A 23 20.938 6.633 -2.738 1.00 0.00 C ATOM 316 C GLY A 23 20.548 6.509 -1.263 1.00 0.00 C ATOM 317 O GLY A 23 21.356 6.099 -0.452 1.00 0.00 O ATOM 0 H GLY A 23 18.954 6.362 -3.477 1.00 0.00 H new ATOM 0 HA2 GLY A 23 21.388 5.698 -3.072 1.00 0.00 H new ATOM 0 HA3 GLY A 23 21.697 7.408 -2.846 1.00 0.00 H new ATOM 321 N LYS A 24 19.322 6.862 -0.961 1.00 0.00 N ATOM 322 CA LYS A 24 18.818 6.784 0.448 1.00 0.00 C ATOM 323 C LYS A 24 17.524 5.987 0.367 1.00 0.00 C ATOM 324 O LYS A 24 16.725 6.253 -0.505 1.00 0.00 O ATOM 325 CB LYS A 24 18.537 8.194 0.991 1.00 0.00 C ATOM 326 CG LYS A 24 19.848 9.013 1.016 1.00 0.00 C ATOM 327 CD LYS A 24 19.648 10.464 1.544 1.00 0.00 C ATOM 328 CE LYS A 24 19.171 10.532 3.020 1.00 0.00 C ATOM 329 NZ LYS A 24 17.799 9.976 3.194 1.00 0.00 N ATOM 0 H LYS A 24 18.641 7.205 -1.638 1.00 0.00 H new ATOM 0 HA LYS A 24 19.544 6.319 1.115 1.00 0.00 H new ATOM 0 HB2 LYS A 24 17.796 8.694 0.367 1.00 0.00 H new ATOM 0 HB3 LYS A 24 18.117 8.131 1.995 1.00 0.00 H new ATOM 0 HG2 LYS A 24 20.578 8.501 1.643 1.00 0.00 H new ATOM 0 HG3 LYS A 24 20.265 9.053 0.010 1.00 0.00 H new ATOM 0 HD2 LYS A 24 20.588 11.008 1.450 1.00 0.00 H new ATOM 0 HD3 LYS A 24 18.920 10.974 0.913 1.00 0.00 H new ATOM 0 HE2 LYS A 24 19.868 9.980 3.651 1.00 0.00 H new ATOM 0 HE3 LYS A 24 19.187 11.568 3.358 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 17.278 10.547 3.890 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 17.297 9.998 2.283 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 17.862 8.994 3.531 1.00 0.00 H new ATOM 343 N CYS A 25 17.325 5.046 1.254 1.00 0.00 N ATOM 344 CA CYS A 25 16.074 4.244 1.194 1.00 0.00 C ATOM 345 C CYS A 25 14.783 5.048 1.310 1.00 0.00 C ATOM 346 O CYS A 25 14.745 6.163 1.791 1.00 0.00 O ATOM 347 CB CYS A 25 16.140 3.202 2.293 1.00 0.00 C ATOM 348 SG CYS A 25 17.485 2.008 2.161 1.00 0.00 S ATOM 0 H CYS A 25 17.968 4.803 2.007 1.00 0.00 H new ATOM 0 HA CYS A 25 16.029 3.797 0.201 1.00 0.00 H new ATOM 0 HB2 CYS A 25 16.228 3.716 3.250 1.00 0.00 H new ATOM 0 HB3 CYS A 25 15.196 2.657 2.309 1.00 0.00 H new HETATM 353 N NH2 A 26 13.706 4.479 0.853 1.00 0.00 N TER 356 NH2 A 26