USER MOD reduce.3.24.130724 H: found=0, std=0, add=176, rem=0, adj=10 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 17 THR OG1 : rot -23:sc= 0.759 USER MOD Set 1.2: A 19 SER OG : rot 54:sc= 1.12 USER MOD Single : A 1 CYS N :NH3+ -134:sc= 0.155 (180deg=0.0118) USER MOD Single : A 2 LYS NZ :NH3+ -172:sc= -1.98 (180deg=-2.01) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 140:sc= -2.64! (180deg=-5.31!) USER MOD Single : A 9 SER OG : rot 180:sc= -0.0845 USER MOD Single : A 12 MET CE :methyl -158:sc= -0.275 (180deg=-1.62!) USER MOD Single : A 13 TYR OH : rot -53:sc= 0.232 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ -129:sc= -4.15! (180deg=-6.08!) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 20.399 -5.825 6.130 1.00 0.00 N ATOM 2 CA CYS A 1 19.816 -4.699 5.347 1.00 0.00 C ATOM 3 C CYS A 1 19.972 -3.370 6.095 1.00 0.00 C ATOM 4 O CYS A 1 20.359 -3.342 7.248 1.00 0.00 O ATOM 5 CB CYS A 1 18.336 -4.962 5.099 1.00 0.00 C ATOM 6 SG CYS A 1 17.302 -5.208 6.564 1.00 0.00 S ATOM 0 H1 CYS A 1 20.981 -6.418 5.505 1.00 0.00 H new ATOM 0 H2 CYS A 1 20.991 -5.445 6.896 1.00 0.00 H new ATOM 0 H3 CYS A 1 19.633 -6.399 6.536 1.00 0.00 H new ATOM 0 HA CYS A 1 20.349 -4.631 4.399 1.00 0.00 H new ATOM 0 HB2 CYS A 1 17.931 -4.123 4.533 1.00 0.00 H new ATOM 0 HB3 CYS A 1 18.248 -5.846 4.467 1.00 0.00 H new ATOM 13 N LYS A 2 19.656 -2.309 5.393 1.00 0.00 N ATOM 14 CA LYS A 2 19.757 -0.927 5.978 1.00 0.00 C ATOM 15 C LYS A 2 18.414 -0.315 6.411 1.00 0.00 C ATOM 16 O LYS A 2 17.357 -0.767 6.029 1.00 0.00 O ATOM 17 CB LYS A 2 20.422 0.015 4.946 1.00 0.00 C ATOM 18 CG LYS A 2 21.921 -0.308 4.709 1.00 0.00 C ATOM 19 CD LYS A 2 22.182 -1.719 4.120 1.00 0.00 C ATOM 20 CE LYS A 2 23.690 -1.910 3.887 1.00 0.00 C ATOM 21 NZ LYS A 2 24.188 -0.911 2.902 1.00 0.00 N ATOM 0 H LYS A 2 19.328 -2.338 4.428 1.00 0.00 H new ATOM 0 HA LYS A 2 20.354 -1.030 6.884 1.00 0.00 H new ATOM 0 HB2 LYS A 2 19.886 -0.056 3.999 1.00 0.00 H new ATOM 0 HB3 LYS A 2 20.328 1.045 5.289 1.00 0.00 H new ATOM 0 HG2 LYS A 2 22.340 0.438 4.034 1.00 0.00 H new ATOM 0 HG3 LYS A 2 22.455 -0.217 5.655 1.00 0.00 H new ATOM 0 HD2 LYS A 2 21.809 -2.483 4.802 1.00 0.00 H new ATOM 0 HD3 LYS A 2 21.641 -1.838 3.181 1.00 0.00 H new ATOM 0 HE2 LYS A 2 24.228 -1.802 4.829 1.00 0.00 H new ATOM 0 HE3 LYS A 2 23.884 -2.919 3.523 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 25.172 -1.133 2.650 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 23.596 -0.942 2.047 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 24.144 0.040 3.320 1.00 0.00 H new ATOM 35 N GLY A 3 18.505 0.720 7.207 1.00 0.00 N ATOM 36 CA GLY A 3 17.284 1.425 7.716 1.00 0.00 C ATOM 37 C GLY A 3 16.886 2.533 6.740 1.00 0.00 C ATOM 38 O GLY A 3 17.652 2.859 5.856 1.00 0.00 O ATOM 0 H GLY A 3 19.388 1.114 7.532 1.00 0.00 H new ATOM 0 HA2 GLY A 3 16.464 0.716 7.831 1.00 0.00 H new ATOM 0 HA3 GLY A 3 17.480 1.848 8.701 1.00 0.00 H new ATOM 42 N LYS A 4 15.710 3.085 6.914 1.00 0.00 N ATOM 43 CA LYS A 4 15.259 4.176 5.991 1.00 0.00 C ATOM 44 C LYS A 4 16.186 5.399 6.054 1.00 0.00 C ATOM 45 O LYS A 4 16.735 5.719 7.091 1.00 0.00 O ATOM 46 CB LYS A 4 13.836 4.622 6.352 1.00 0.00 C ATOM 47 CG LYS A 4 13.771 5.157 7.799 1.00 0.00 C ATOM 48 CD LYS A 4 12.355 5.647 8.110 1.00 0.00 C ATOM 49 CE LYS A 4 11.976 6.876 7.252 1.00 0.00 C ATOM 50 NZ LYS A 4 10.606 7.342 7.610 1.00 0.00 N ATOM 0 H LYS A 4 15.048 2.831 7.647 1.00 0.00 H new ATOM 0 HA LYS A 4 15.285 3.769 4.980 1.00 0.00 H new ATOM 0 HB2 LYS A 4 13.508 5.397 5.659 1.00 0.00 H new ATOM 0 HB3 LYS A 4 13.149 3.783 6.240 1.00 0.00 H new ATOM 0 HG2 LYS A 4 14.055 4.372 8.499 1.00 0.00 H new ATOM 0 HG3 LYS A 4 14.484 5.972 7.927 1.00 0.00 H new ATOM 0 HD2 LYS A 4 11.643 4.842 7.928 1.00 0.00 H new ATOM 0 HD3 LYS A 4 12.282 5.904 9.167 1.00 0.00 H new ATOM 0 HE2 LYS A 4 12.696 7.678 7.413 1.00 0.00 H new ATOM 0 HE3 LYS A 4 12.017 6.618 6.194 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 10.358 8.168 7.029 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 9.923 6.578 7.435 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 10.581 7.605 8.616 1.00 0.00 H new ATOM 64 N GLY A 5 16.328 6.035 4.922 1.00 0.00 N ATOM 65 CA GLY A 5 17.191 7.246 4.804 1.00 0.00 C ATOM 66 C GLY A 5 18.683 6.895 4.833 1.00 0.00 C ATOM 67 O GLY A 5 19.515 7.757 4.619 1.00 0.00 O ATOM 0 H GLY A 5 15.870 5.759 4.053 1.00 0.00 H new ATOM 0 HA2 GLY A 5 16.959 7.767 3.875 1.00 0.00 H new ATOM 0 HA3 GLY A 5 16.965 7.933 5.619 1.00 0.00 H new ATOM 71 N ALA A 6 18.975 5.642 5.091 1.00 0.00 N ATOM 72 CA ALA A 6 20.406 5.187 5.145 1.00 0.00 C ATOM 73 C ALA A 6 20.858 4.871 3.718 1.00 0.00 C ATOM 74 O ALA A 6 20.053 4.918 2.813 1.00 0.00 O ATOM 75 CB ALA A 6 20.514 3.927 6.014 1.00 0.00 C ATOM 0 H ALA A 6 18.285 4.912 5.267 1.00 0.00 H new ATOM 0 HA ALA A 6 21.036 5.965 5.577 1.00 0.00 H new ATOM 0 HB1 ALA A 6 21.553 3.599 6.052 1.00 0.00 H new ATOM 0 HB2 ALA A 6 20.167 4.150 7.023 1.00 0.00 H new ATOM 0 HB3 ALA A 6 19.899 3.136 5.586 1.00 0.00 H new ATOM 81 N LYS A 7 22.114 4.556 3.521 1.00 0.00 N ATOM 82 CA LYS A 7 22.571 4.245 2.129 1.00 0.00 C ATOM 83 C LYS A 7 21.687 3.164 1.485 1.00 0.00 C ATOM 84 O LYS A 7 21.311 2.204 2.131 1.00 0.00 O ATOM 85 CB LYS A 7 24.020 3.753 2.157 1.00 0.00 C ATOM 86 CG LYS A 7 24.136 2.469 3.010 1.00 0.00 C ATOM 87 CD LYS A 7 25.591 1.972 3.097 1.00 0.00 C ATOM 88 CE LYS A 7 26.172 1.473 1.745 1.00 0.00 C ATOM 89 NZ LYS A 7 26.306 2.569 0.745 1.00 0.00 N ATOM 0 H LYS A 7 22.830 4.501 4.245 1.00 0.00 H new ATOM 0 HA LYS A 7 22.496 5.158 1.538 1.00 0.00 H new ATOM 0 HB2 LYS A 7 24.363 3.555 1.142 1.00 0.00 H new ATOM 0 HB3 LYS A 7 24.667 4.529 2.567 1.00 0.00 H new ATOM 0 HG2 LYS A 7 23.757 2.663 4.013 1.00 0.00 H new ATOM 0 HG3 LYS A 7 23.510 1.688 2.579 1.00 0.00 H new ATOM 0 HD2 LYS A 7 26.218 2.780 3.474 1.00 0.00 H new ATOM 0 HD3 LYS A 7 25.644 1.162 3.824 1.00 0.00 H new ATOM 0 HE2 LYS A 7 27.149 1.021 1.917 1.00 0.00 H new ATOM 0 HE3 LYS A 7 25.526 0.693 1.341 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 27.196 2.453 0.220 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 25.506 2.533 0.081 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 26.309 3.487 1.234 1.00 0.00 H new ATOM 103 N CYS A 8 21.381 3.370 0.232 1.00 0.00 N ATOM 104 CA CYS A 8 20.525 2.379 -0.498 1.00 0.00 C ATOM 105 C CYS A 8 21.065 2.014 -1.884 1.00 0.00 C ATOM 106 O CYS A 8 22.132 2.447 -2.273 1.00 0.00 O ATOM 107 CB CYS A 8 19.128 2.949 -0.660 1.00 0.00 C ATOM 108 SG CYS A 8 18.802 4.357 -1.744 1.00 0.00 S ATOM 0 H CYS A 8 21.682 4.174 -0.318 1.00 0.00 H new ATOM 0 HA CYS A 8 20.522 1.468 0.101 1.00 0.00 H new ATOM 0 HB2 CYS A 8 18.491 2.133 -1.001 1.00 0.00 H new ATOM 0 HB3 CYS A 8 18.783 3.229 0.335 1.00 0.00 H new ATOM 113 N SER A 9 20.289 1.216 -2.583 1.00 0.00 N ATOM 114 CA SER A 9 20.657 0.761 -3.952 1.00 0.00 C ATOM 115 C SER A 9 19.340 0.596 -4.714 1.00 0.00 C ATOM 116 O SER A 9 18.504 -0.199 -4.339 1.00 0.00 O ATOM 117 CB SER A 9 21.395 -0.580 -3.857 1.00 0.00 C ATOM 118 OG SER A 9 22.547 -0.310 -3.071 1.00 0.00 O ATOM 0 H SER A 9 19.396 0.856 -2.247 1.00 0.00 H new ATOM 0 HA SER A 9 21.313 1.469 -4.458 1.00 0.00 H new ATOM 0 HB2 SER A 9 20.770 -1.343 -3.392 1.00 0.00 H new ATOM 0 HB3 SER A 9 21.669 -0.951 -4.845 1.00 0.00 H new ATOM 0 HG SER A 9 23.071 -1.131 -2.966 1.00 0.00 H new ATOM 124 N ARG A 10 19.182 1.358 -5.761 1.00 0.00 N ATOM 125 CA ARG A 10 17.931 1.274 -6.574 1.00 0.00 C ATOM 126 C ARG A 10 18.063 0.261 -7.724 1.00 0.00 C ATOM 127 O ARG A 10 17.455 0.403 -8.768 1.00 0.00 O ATOM 128 CB ARG A 10 17.580 2.694 -7.136 1.00 0.00 C ATOM 129 CG ARG A 10 18.607 3.322 -8.123 1.00 0.00 C ATOM 130 CD ARG A 10 19.966 3.721 -7.502 1.00 0.00 C ATOM 131 NE ARG A 10 20.784 4.369 -8.573 1.00 0.00 N ATOM 132 CZ ARG A 10 21.538 3.666 -9.384 1.00 0.00 C ATOM 133 NH1 ARG A 10 21.598 2.364 -9.283 1.00 0.00 N ATOM 134 NH2 ARG A 10 22.223 4.307 -10.289 1.00 0.00 N ATOM 0 H ARG A 10 19.867 2.038 -6.091 1.00 0.00 H new ATOM 0 HA ARG A 10 17.127 0.924 -5.927 1.00 0.00 H new ATOM 0 HB2 ARG A 10 16.615 2.633 -7.640 1.00 0.00 H new ATOM 0 HB3 ARG A 10 17.457 3.374 -6.293 1.00 0.00 H new ATOM 0 HG2 ARG A 10 18.790 2.613 -8.930 1.00 0.00 H new ATOM 0 HG3 ARG A 10 18.158 4.208 -8.573 1.00 0.00 H new ATOM 0 HD2 ARG A 10 19.818 4.406 -6.667 1.00 0.00 H new ATOM 0 HD3 ARG A 10 20.479 2.843 -7.108 1.00 0.00 H new ATOM 0 HE ARG A 10 20.755 5.383 -8.675 1.00 0.00 H new ATOM 0 HH11 ARG A 10 21.054 1.882 -8.567 1.00 0.00 H new ATOM 0 HH12 ARG A 10 22.189 1.830 -9.920 1.00 0.00 H new ATOM 0 HH21 ARG A 10 22.162 5.323 -10.350 1.00 0.00 H new ATOM 0 HH22 ARG A 10 22.820 3.792 -10.936 1.00 0.00 H new ATOM 148 N LEU A 11 18.866 -0.745 -7.480 1.00 0.00 N ATOM 149 CA LEU A 11 19.103 -1.821 -8.497 1.00 0.00 C ATOM 150 C LEU A 11 19.566 -3.048 -7.658 1.00 0.00 C ATOM 151 O LEU A 11 20.253 -3.934 -8.124 1.00 0.00 O ATOM 152 CB LEU A 11 20.198 -1.286 -9.477 1.00 0.00 C ATOM 153 CG LEU A 11 20.263 -2.007 -10.875 1.00 0.00 C ATOM 154 CD1 LEU A 11 21.398 -1.371 -11.706 1.00 0.00 C ATOM 155 CD2 LEU A 11 20.475 -3.532 -10.826 1.00 0.00 C ATOM 0 H LEU A 11 19.376 -0.870 -6.606 1.00 0.00 H new ATOM 0 HA LEU A 11 18.241 -2.100 -9.103 1.00 0.00 H new ATOM 0 HB2 LEU A 11 20.025 -0.223 -9.643 1.00 0.00 H new ATOM 0 HB3 LEU A 11 21.171 -1.379 -8.994 1.00 0.00 H new ATOM 0 HG LEU A 11 19.281 -1.865 -11.326 1.00 0.00 H new ATOM 0 HD11 LEU A 11 21.455 -1.861 -12.678 1.00 0.00 H new ATOM 0 HD12 LEU A 11 21.196 -0.309 -11.846 1.00 0.00 H new ATOM 0 HD13 LEU A 11 22.346 -1.494 -11.182 1.00 0.00 H new ATOM 0 HD21 LEU A 11 20.505 -3.928 -11.841 1.00 0.00 H new ATOM 0 HD22 LEU A 11 21.416 -3.752 -10.323 1.00 0.00 H new ATOM 0 HD23 LEU A 11 19.654 -3.996 -10.279 1.00 0.00 H new ATOM 167 N MET A 12 19.166 -3.059 -6.408 1.00 0.00 N ATOM 168 CA MET A 12 19.519 -4.162 -5.463 1.00 0.00 C ATOM 169 C MET A 12 18.571 -4.059 -4.267 1.00 0.00 C ATOM 170 O MET A 12 18.131 -5.051 -3.719 1.00 0.00 O ATOM 171 CB MET A 12 20.974 -3.970 -5.034 1.00 0.00 C ATOM 172 CG MET A 12 21.448 -5.082 -4.103 1.00 0.00 C ATOM 173 SD MET A 12 21.499 -6.779 -4.738 1.00 0.00 S ATOM 174 CE MET A 12 19.950 -7.416 -4.050 1.00 0.00 C ATOM 0 H MET A 12 18.592 -2.325 -5.994 1.00 0.00 H new ATOM 0 HA MET A 12 19.418 -5.147 -5.918 1.00 0.00 H new ATOM 0 HB2 MET A 12 21.611 -3.941 -5.918 1.00 0.00 H new ATOM 0 HB3 MET A 12 21.080 -3.008 -4.533 1.00 0.00 H new ATOM 0 HG2 MET A 12 22.451 -4.825 -3.764 1.00 0.00 H new ATOM 0 HG3 MET A 12 20.803 -5.076 -3.224 1.00 0.00 H new ATOM 0 HE1 MET A 12 19.996 -8.504 -3.997 1.00 0.00 H new ATOM 0 HE2 MET A 12 19.802 -7.010 -3.049 1.00 0.00 H new ATOM 0 HE3 MET A 12 19.119 -7.118 -4.689 1.00 0.00 H new ATOM 184 N TYR A 13 18.297 -2.829 -3.918 1.00 0.00 N ATOM 185 CA TYR A 13 17.393 -2.490 -2.777 1.00 0.00 C ATOM 186 C TYR A 13 17.851 -3.229 -1.525 1.00 0.00 C ATOM 187 O TYR A 13 17.173 -4.049 -0.935 1.00 0.00 O ATOM 188 CB TYR A 13 15.954 -2.862 -3.184 1.00 0.00 C ATOM 189 CG TYR A 13 15.579 -1.996 -4.398 1.00 0.00 C ATOM 190 CD1 TYR A 13 15.894 -2.399 -5.682 1.00 0.00 C ATOM 191 CD2 TYR A 13 14.930 -0.792 -4.215 1.00 0.00 C ATOM 192 CE1 TYR A 13 15.566 -1.609 -6.762 1.00 0.00 C ATOM 193 CE2 TYR A 13 14.602 -0.002 -5.296 1.00 0.00 C ATOM 194 CZ TYR A 13 14.918 -0.406 -6.577 1.00 0.00 C ATOM 195 OH TYR A 13 14.597 0.385 -7.660 1.00 0.00 O ATOM 0 H TYR A 13 18.679 -2.013 -4.397 1.00 0.00 H new ATOM 0 HA TYR A 13 17.425 -1.425 -2.547 1.00 0.00 H new ATOM 0 HB2 TYR A 13 15.888 -3.921 -3.433 1.00 0.00 H new ATOM 0 HB3 TYR A 13 15.264 -2.685 -2.359 1.00 0.00 H new ATOM 0 HD1 TYR A 13 16.401 -3.340 -5.840 1.00 0.00 H new ATOM 0 HD2 TYR A 13 14.677 -0.466 -3.217 1.00 0.00 H new ATOM 0 HE1 TYR A 13 15.818 -1.934 -7.761 1.00 0.00 H new ATOM 0 HE2 TYR A 13 14.095 0.939 -5.139 1.00 0.00 H new ATOM 0 HH TYR A 13 15.400 0.541 -8.200 1.00 0.00 H new ATOM 205 N ASP A 14 19.054 -2.849 -1.194 1.00 0.00 N ATOM 206 CA ASP A 14 19.789 -3.384 -0.008 1.00 0.00 C ATOM 207 C ASP A 14 19.085 -2.900 1.281 1.00 0.00 C ATOM 208 O ASP A 14 19.380 -3.337 2.375 1.00 0.00 O ATOM 209 CB ASP A 14 21.219 -2.844 -0.129 1.00 0.00 C ATOM 210 CG ASP A 14 22.212 -3.345 0.945 1.00 0.00 C ATOM 211 OD1 ASP A 14 21.872 -4.225 1.722 1.00 0.00 O ATOM 212 OD2 ASP A 14 23.299 -2.794 0.919 1.00 0.00 O ATOM 0 H ASP A 14 19.583 -2.156 -1.723 1.00 0.00 H new ATOM 0 HA ASP A 14 19.804 -4.473 0.034 1.00 0.00 H new ATOM 0 HB2 ASP A 14 21.608 -3.111 -1.112 1.00 0.00 H new ATOM 0 HB3 ASP A 14 21.183 -1.755 -0.086 1.00 0.00 H new ATOM 217 N CYS A 15 18.159 -1.999 1.084 1.00 0.00 N ATOM 218 CA CYS A 15 17.367 -1.412 2.197 1.00 0.00 C ATOM 219 C CYS A 15 16.338 -2.397 2.738 1.00 0.00 C ATOM 220 O CYS A 15 15.727 -3.137 1.990 1.00 0.00 O ATOM 221 CB CYS A 15 16.659 -0.192 1.679 1.00 0.00 C ATOM 222 SG CYS A 15 17.730 1.134 1.098 1.00 0.00 S ATOM 0 H CYS A 15 17.913 -1.636 0.163 1.00 0.00 H new ATOM 0 HA CYS A 15 18.045 -1.159 3.012 1.00 0.00 H new ATOM 0 HB2 CYS A 15 16.005 -0.492 0.861 1.00 0.00 H new ATOM 0 HB3 CYS A 15 16.020 0.200 2.470 1.00 0.00 H new ATOM 227 N CYS A 16 16.189 -2.365 4.035 1.00 0.00 N ATOM 228 CA CYS A 16 15.213 -3.254 4.726 1.00 0.00 C ATOM 229 C CYS A 16 13.818 -2.896 4.198 1.00 0.00 C ATOM 230 O CYS A 16 12.996 -3.755 3.944 1.00 0.00 O ATOM 231 CB CYS A 16 15.277 -3.003 6.225 1.00 0.00 C ATOM 232 SG CYS A 16 16.830 -3.319 7.096 1.00 0.00 S ATOM 0 H CYS A 16 16.713 -1.748 4.656 1.00 0.00 H new ATOM 0 HA CYS A 16 15.437 -4.304 4.539 1.00 0.00 H new ATOM 0 HB2 CYS A 16 15.009 -1.961 6.397 1.00 0.00 H new ATOM 0 HB3 CYS A 16 14.505 -3.613 6.695 1.00 0.00 H new ATOM 237 N THR A 17 13.625 -1.607 4.056 1.00 0.00 N ATOM 238 CA THR A 17 12.332 -1.048 3.550 1.00 0.00 C ATOM 239 C THR A 17 12.170 -1.173 2.026 1.00 0.00 C ATOM 240 O THR A 17 11.217 -0.714 1.427 1.00 0.00 O ATOM 241 CB THR A 17 12.276 0.434 4.034 1.00 0.00 C ATOM 242 OG1 THR A 17 11.080 0.994 3.511 1.00 0.00 O ATOM 243 CG2 THR A 17 13.427 1.285 3.452 1.00 0.00 C ATOM 0 H THR A 17 14.328 -0.902 4.276 1.00 0.00 H new ATOM 0 HA THR A 17 11.495 -1.622 3.947 1.00 0.00 H new ATOM 0 HB THR A 17 12.339 0.439 5.122 1.00 0.00 H new ATOM 0 HG1 THR A 17 10.794 0.480 2.727 1.00 0.00 H new ATOM 0 HG21 THR A 17 13.344 2.308 3.818 1.00 0.00 H new ATOM 0 HG22 THR A 17 14.383 0.865 3.763 1.00 0.00 H new ATOM 0 HG23 THR A 17 13.366 1.283 2.364 1.00 0.00 H new ATOM 251 N GLY A 18 13.160 -1.818 1.490 1.00 0.00 N ATOM 252 CA GLY A 18 13.292 -2.110 0.028 1.00 0.00 C ATOM 253 C GLY A 18 12.829 -0.997 -0.916 1.00 0.00 C ATOM 254 O GLY A 18 12.074 -1.265 -1.830 1.00 0.00 O ATOM 0 H GLY A 18 13.938 -2.181 2.041 1.00 0.00 H new ATOM 0 HA2 GLY A 18 14.337 -2.332 -0.186 1.00 0.00 H new ATOM 0 HA3 GLY A 18 12.722 -3.012 -0.196 1.00 0.00 H new ATOM 258 N SER A 19 13.280 0.207 -0.683 1.00 0.00 N ATOM 259 CA SER A 19 12.866 1.340 -1.567 1.00 0.00 C ATOM 260 C SER A 19 13.958 2.412 -1.620 1.00 0.00 C ATOM 261 O SER A 19 13.892 3.415 -0.936 1.00 0.00 O ATOM 262 CB SER A 19 11.527 1.902 -1.009 1.00 0.00 C ATOM 263 OG SER A 19 11.804 2.262 0.338 1.00 0.00 O ATOM 0 H SER A 19 13.914 0.456 0.076 1.00 0.00 H new ATOM 0 HA SER A 19 12.721 1.000 -2.592 1.00 0.00 H new ATOM 0 HB2 SER A 19 11.192 2.764 -1.586 1.00 0.00 H new ATOM 0 HB3 SER A 19 10.735 1.155 -1.062 1.00 0.00 H new ATOM 0 HG SER A 19 12.574 2.868 0.363 1.00 0.00 H new ATOM 269 N CYS A 20 14.945 2.173 -2.448 1.00 0.00 N ATOM 270 CA CYS A 20 16.055 3.157 -2.562 1.00 0.00 C ATOM 271 C CYS A 20 15.567 4.444 -3.237 1.00 0.00 C ATOM 272 O CYS A 20 14.880 4.406 -4.240 1.00 0.00 O ATOM 273 CB CYS A 20 17.178 2.518 -3.371 1.00 0.00 C ATOM 274 SG CYS A 20 18.707 3.466 -3.552 1.00 0.00 S ATOM 0 H CYS A 20 15.027 1.348 -3.042 1.00 0.00 H new ATOM 0 HA CYS A 20 16.419 3.424 -1.570 1.00 0.00 H new ATOM 0 HB2 CYS A 20 17.426 1.562 -2.909 1.00 0.00 H new ATOM 0 HB3 CYS A 20 16.795 2.301 -4.368 1.00 0.00 H new ATOM 279 N ARG A 21 15.956 5.540 -2.639 1.00 0.00 N ATOM 280 CA ARG A 21 15.586 6.896 -3.132 1.00 0.00 C ATOM 281 C ARG A 21 16.848 7.690 -3.506 1.00 0.00 C ATOM 282 O ARG A 21 17.315 8.541 -2.773 1.00 0.00 O ATOM 283 CB ARG A 21 14.775 7.602 -2.006 1.00 0.00 C ATOM 284 CG ARG A 21 14.288 9.017 -2.426 1.00 0.00 C ATOM 285 CD ARG A 21 13.357 8.950 -3.660 1.00 0.00 C ATOM 286 NE ARG A 21 12.179 8.081 -3.341 1.00 0.00 N ATOM 287 CZ ARG A 21 11.180 8.506 -2.606 1.00 0.00 C ATOM 288 NH1 ARG A 21 11.176 9.719 -2.119 1.00 0.00 N ATOM 289 NH2 ARG A 21 10.195 7.682 -2.378 1.00 0.00 N ATOM 0 H ARG A 21 16.535 5.548 -1.800 1.00 0.00 H new ATOM 0 HA ARG A 21 14.976 6.830 -4.033 1.00 0.00 H new ATOM 0 HB2 ARG A 21 13.914 6.988 -1.742 1.00 0.00 H new ATOM 0 HB3 ARG A 21 15.394 7.684 -1.113 1.00 0.00 H new ATOM 0 HG2 ARG A 21 13.760 9.483 -1.594 1.00 0.00 H new ATOM 0 HG3 ARG A 21 15.148 9.648 -2.651 1.00 0.00 H new ATOM 0 HD2 ARG A 21 13.023 9.951 -3.933 1.00 0.00 H new ATOM 0 HD3 ARG A 21 13.898 8.550 -4.517 1.00 0.00 H new ATOM 0 HE ARG A 21 12.153 7.129 -3.707 1.00 0.00 H new ATOM 0 HH11 ARG A 21 11.956 10.348 -2.309 1.00 0.00 H new ATOM 0 HH12 ARG A 21 10.392 10.037 -1.549 1.00 0.00 H new ATOM 0 HH21 ARG A 21 10.218 6.740 -2.768 1.00 0.00 H new ATOM 0 HH22 ARG A 21 9.402 7.980 -1.810 1.00 0.00 H new ATOM 303 N SER A 22 17.357 7.340 -4.660 1.00 0.00 N ATOM 304 CA SER A 22 18.581 7.971 -5.256 1.00 0.00 C ATOM 305 C SER A 22 19.840 7.786 -4.406 1.00 0.00 C ATOM 306 O SER A 22 20.879 8.338 -4.715 1.00 0.00 O ATOM 307 CB SER A 22 18.315 9.485 -5.466 1.00 0.00 C ATOM 308 OG SER A 22 17.187 9.524 -6.328 1.00 0.00 O ATOM 0 H SER A 22 16.955 6.606 -5.243 1.00 0.00 H new ATOM 0 HA SER A 22 18.772 7.467 -6.204 1.00 0.00 H new ATOM 0 HB2 SER A 22 18.112 9.989 -4.521 1.00 0.00 H new ATOM 0 HB3 SER A 22 19.176 9.982 -5.913 1.00 0.00 H new ATOM 0 HG SER A 22 16.948 10.456 -6.512 1.00 0.00 H new ATOM 314 N GLY A 23 19.705 7.010 -3.363 1.00 0.00 N ATOM 315 CA GLY A 23 20.860 6.748 -2.454 1.00 0.00 C ATOM 316 C GLY A 23 20.460 6.689 -0.977 1.00 0.00 C ATOM 317 O GLY A 23 21.295 6.395 -0.144 1.00 0.00 O ATOM 0 H GLY A 23 18.837 6.543 -3.100 1.00 0.00 H new ATOM 0 HA2 GLY A 23 21.329 5.805 -2.735 1.00 0.00 H new ATOM 0 HA3 GLY A 23 21.607 7.530 -2.591 1.00 0.00 H new ATOM 321 N LYS A 24 19.209 6.966 -0.691 1.00 0.00 N ATOM 322 CA LYS A 24 18.722 6.932 0.727 1.00 0.00 C ATOM 323 C LYS A 24 17.564 5.936 0.779 1.00 0.00 C ATOM 324 O LYS A 24 16.709 5.968 -0.078 1.00 0.00 O ATOM 325 CB LYS A 24 18.241 8.332 1.140 1.00 0.00 C ATOM 326 CG LYS A 24 19.424 9.322 1.111 1.00 0.00 C ATOM 327 CD LYS A 24 19.005 10.783 1.460 1.00 0.00 C ATOM 328 CE LYS A 24 18.411 10.959 2.881 1.00 0.00 C ATOM 329 NZ LYS A 24 17.096 10.273 3.025 1.00 0.00 N ATOM 0 H LYS A 24 18.501 7.215 -1.382 1.00 0.00 H new ATOM 0 HA LYS A 24 19.516 6.632 1.411 1.00 0.00 H new ATOM 0 HB2 LYS A 24 17.455 8.670 0.464 1.00 0.00 H new ATOM 0 HB3 LYS A 24 17.809 8.297 2.140 1.00 0.00 H new ATOM 0 HG2 LYS A 24 20.186 8.990 1.817 1.00 0.00 H new ATOM 0 HG3 LYS A 24 19.879 9.307 0.121 1.00 0.00 H new ATOM 0 HD2 LYS A 24 19.876 11.431 1.361 1.00 0.00 H new ATOM 0 HD3 LYS A 24 18.271 11.122 0.729 1.00 0.00 H new ATOM 0 HE2 LYS A 24 19.110 10.562 3.618 1.00 0.00 H new ATOM 0 HE3 LYS A 24 18.291 12.021 3.095 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 16.399 10.938 3.417 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 16.773 9.942 2.093 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 17.197 9.460 3.665 1.00 0.00 H new ATOM 343 N CYS A 25 17.531 5.086 1.772 1.00 0.00 N ATOM 344 CA CYS A 25 16.431 4.089 1.851 1.00 0.00 C ATOM 345 C CYS A 25 15.017 4.637 2.014 1.00 0.00 C ATOM 346 O CYS A 25 14.785 5.733 2.481 1.00 0.00 O ATOM 347 CB CYS A 25 16.765 3.148 2.994 1.00 0.00 C ATOM 348 SG CYS A 25 18.225 2.104 2.797 1.00 0.00 S ATOM 0 H CYS A 25 18.216 5.041 2.527 1.00 0.00 H new ATOM 0 HA CYS A 25 16.391 3.596 0.880 1.00 0.00 H new ATOM 0 HB2 CYS A 25 16.895 3.745 3.897 1.00 0.00 H new ATOM 0 HB3 CYS A 25 15.905 2.500 3.161 1.00 0.00 H new HETATM 353 N NH2 A 26 14.049 3.861 1.617 1.00 0.00 N TER 356 NH2 A 26