USER MOD reduce.3.24.130724 H: found=0, std=0, add=186, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 187 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 4 HIS : no HD1:sc= -0.0625 X(o=-0.063,f=-0.024) USER MOD Single : A 10 SER OG : rot 60:sc= -3.28! USER MOD Single : A 14 GLN : amide:sc= -1.7 K(o=-1.7,f=-7.4!) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0959) USER MOD Single : A 28 THR OG1 : rot -77:sc= 0.5 USER MOD ----------------------------------------------------------------- ATOM 27 N CYS A 2 8.063 -2.081 0.396 1.00 0.00 N ATOM 28 CA CYS A 2 6.665 -1.887 0.061 1.00 0.00 C ATOM 29 C CYS A 2 5.775 -2.170 1.262 1.00 0.00 C ATOM 30 O CYS A 2 6.230 -2.682 2.287 1.00 0.00 O ATOM 31 CB CYS A 2 6.270 -2.793 -1.112 1.00 0.00 C ATOM 32 SG CYS A 2 6.229 -4.575 -0.724 1.00 0.00 S ATOM 0 HA CYS A 2 6.526 -0.846 -0.231 1.00 0.00 H new ATOM 0 HB2 CYS A 2 5.286 -2.491 -1.470 1.00 0.00 H new ATOM 0 HB3 CYS A 2 6.971 -2.630 -1.931 1.00 0.00 H new ATOM 37 N LEU A 3 4.515 -1.799 1.130 1.00 0.00 N ATOM 38 CA LEU A 3 3.510 -2.073 2.136 1.00 0.00 C ATOM 39 C LEU A 3 2.839 -3.402 1.829 1.00 0.00 C ATOM 40 O LEU A 3 2.526 -3.687 0.672 1.00 0.00 O ATOM 41 CB LEU A 3 2.472 -0.953 2.139 1.00 0.00 C ATOM 42 CG LEU A 3 3.001 0.432 2.523 1.00 0.00 C ATOM 43 CD1 LEU A 3 1.914 1.481 2.365 1.00 0.00 C ATOM 44 CD2 LEU A 3 3.531 0.434 3.946 1.00 0.00 C ATOM 0 H LEU A 3 4.160 -1.296 0.317 1.00 0.00 H new ATOM 0 HA LEU A 3 3.979 -2.126 3.118 1.00 0.00 H new ATOM 0 HB2 LEU A 3 2.027 -0.891 1.146 1.00 0.00 H new ATOM 0 HB3 LEU A 3 1.673 -1.223 2.830 1.00 0.00 H new ATOM 0 HG LEU A 3 3.823 0.677 1.851 1.00 0.00 H new ATOM 0 HD11 LEU A 3 2.309 2.458 2.642 1.00 0.00 H new ATOM 0 HD12 LEU A 3 1.580 1.506 1.328 1.00 0.00 H new ATOM 0 HD13 LEU A 3 1.072 1.233 3.011 1.00 0.00 H new ATOM 0 HD21 LEU A 3 3.901 1.429 4.195 1.00 0.00 H new ATOM 0 HD22 LEU A 3 2.730 0.162 4.633 1.00 0.00 H new ATOM 0 HD23 LEU A 3 4.343 -0.288 4.033 1.00 0.00 H new ATOM 56 N HIS A 4 2.630 -4.215 2.851 1.00 0.00 N ATOM 57 CA HIS A 4 2.042 -5.535 2.654 1.00 0.00 C ATOM 58 C HIS A 4 0.516 -5.459 2.693 1.00 0.00 C ATOM 59 O HIS A 4 -0.055 -4.379 2.847 1.00 0.00 O ATOM 60 CB HIS A 4 2.561 -6.532 3.706 1.00 0.00 C ATOM 61 CG HIS A 4 1.973 -6.365 5.076 1.00 0.00 C ATOM 62 ND1 HIS A 4 1.398 -7.400 5.777 1.00 0.00 N ATOM 63 CD2 HIS A 4 1.894 -5.284 5.879 1.00 0.00 C ATOM 64 CE1 HIS A 4 0.991 -6.961 6.952 1.00 0.00 C ATOM 65 NE2 HIS A 4 1.280 -5.678 7.042 1.00 0.00 N ATOM 0 H HIS A 4 2.856 -3.989 3.820 1.00 0.00 H new ATOM 0 HA HIS A 4 2.343 -5.893 1.670 1.00 0.00 H new ATOM 0 HB2 HIS A 4 2.355 -7.545 3.359 1.00 0.00 H new ATOM 0 HB3 HIS A 4 3.644 -6.433 3.776 1.00 0.00 H new ATOM 0 HD2 HIS A 4 2.249 -4.290 5.649 1.00 0.00 H new ATOM 0 HE1 HIS A 4 0.503 -7.553 7.712 1.00 0.00 H new ATOM 0 HE2 HIS A 4 1.081 -5.078 7.842 1.00 0.00 H new ATOM 74 N ALA A 5 -0.133 -6.608 2.559 1.00 0.00 N ATOM 75 CA ALA A 5 -1.583 -6.680 2.584 1.00 0.00 C ATOM 76 C ALA A 5 -2.129 -6.226 3.926 1.00 0.00 C ATOM 77 O ALA A 5 -1.769 -6.760 4.978 1.00 0.00 O ATOM 78 CB ALA A 5 -2.053 -8.092 2.276 1.00 0.00 C ATOM 0 H ALA A 5 0.329 -7.508 2.431 1.00 0.00 H new ATOM 0 HA ALA A 5 -1.965 -6.008 1.815 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -3.142 -8.126 2.299 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -1.702 -8.385 1.286 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -1.652 -8.779 3.021 1.00 0.00 H new ATOM 84 N GLY A 6 -2.981 -5.224 3.878 1.00 0.00 N ATOM 85 CA GLY A 6 -3.613 -4.719 5.075 1.00 0.00 C ATOM 86 C GLY A 6 -2.931 -3.474 5.597 1.00 0.00 C ATOM 87 O GLY A 6 -3.061 -3.135 6.774 1.00 0.00 O ATOM 0 H GLY A 6 -3.251 -4.743 3.020 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -4.660 -4.498 4.866 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -3.598 -5.490 5.845 1.00 0.00 H new ATOM 91 N ALA A 7 -2.194 -2.797 4.726 1.00 0.00 N ATOM 92 CA ALA A 7 -1.499 -1.571 5.118 1.00 0.00 C ATOM 93 C ALA A 7 -2.276 -0.351 4.646 1.00 0.00 C ATOM 94 O ALA A 7 -2.836 -0.366 3.566 1.00 0.00 O ATOM 95 CB ALA A 7 -0.093 -1.560 4.548 1.00 0.00 C ATOM 0 H ALA A 7 -2.061 -3.070 3.752 1.00 0.00 H new ATOM 0 HA ALA A 7 -1.432 -1.538 6.205 1.00 0.00 H new ATOM 0 HB1 ALA A 7 0.414 -0.642 4.847 1.00 0.00 H new ATOM 0 HB2 ALA A 7 0.460 -2.420 4.927 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -0.141 -1.610 3.460 1.00 0.00 H new ATOM 101 N ALA A 8 -2.325 0.699 5.448 1.00 0.00 N ATOM 102 CA ALA A 8 -3.096 1.879 5.078 1.00 0.00 C ATOM 103 C ALA A 8 -2.418 2.675 3.973 1.00 0.00 C ATOM 104 O ALA A 8 -1.297 3.160 4.138 1.00 0.00 O ATOM 105 CB ALA A 8 -3.349 2.768 6.281 1.00 0.00 C ATOM 0 H ALA A 8 -1.848 0.762 6.348 1.00 0.00 H new ATOM 0 HA ALA A 8 -4.054 1.524 4.698 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -3.926 3.640 5.974 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -3.906 2.211 7.034 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -2.397 3.093 6.700 1.00 0.00 H new ATOM 111 N CYS A 9 -3.110 2.806 2.852 1.00 0.00 N ATOM 112 CA CYS A 9 -2.609 3.588 1.730 1.00 0.00 C ATOM 113 C CYS A 9 -3.767 4.243 0.972 1.00 0.00 C ATOM 114 O CYS A 9 -4.927 4.061 1.337 1.00 0.00 O ATOM 115 CB CYS A 9 -1.795 2.705 0.787 1.00 0.00 C ATOM 116 SG CYS A 9 -2.800 1.621 -0.273 1.00 0.00 S ATOM 0 H CYS A 9 -4.023 2.380 2.694 1.00 0.00 H new ATOM 0 HA CYS A 9 -1.961 4.373 2.121 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -1.177 3.342 0.154 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.117 2.089 1.378 1.00 0.00 H new ATOM 121 N SER A 10 -3.441 5.004 -0.077 1.00 0.00 N ATOM 122 CA SER A 10 -4.434 5.724 -0.886 1.00 0.00 C ATOM 123 C SER A 10 -4.986 6.925 -0.126 1.00 0.00 C ATOM 124 O SER A 10 -5.934 7.580 -0.569 1.00 0.00 O ATOM 125 CB SER A 10 -5.572 4.800 -1.328 1.00 0.00 C ATOM 126 OG SER A 10 -5.062 3.666 -2.000 1.00 0.00 O ATOM 0 H SER A 10 -2.480 5.140 -0.391 1.00 0.00 H new ATOM 0 HA SER A 10 -3.928 6.084 -1.782 1.00 0.00 H new ATOM 0 HB2 SER A 10 -6.150 4.485 -0.459 1.00 0.00 H new ATOM 0 HB3 SER A 10 -6.253 5.342 -1.984 1.00 0.00 H new ATOM 0 HG SER A 10 -4.469 3.169 -1.399 1.00 0.00 H new ATOM 132 N GLY A 11 -4.377 7.208 1.010 1.00 0.00 N ATOM 133 CA GLY A 11 -4.754 8.360 1.801 1.00 0.00 C ATOM 134 C GLY A 11 -3.997 9.600 1.378 1.00 0.00 C ATOM 135 O GLY A 11 -3.379 9.605 0.309 1.00 0.00 O ATOM 0 H GLY A 11 -3.618 6.653 1.405 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -5.825 8.536 1.701 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -4.561 8.157 2.854 1.00 0.00 H new ATOM 139 N PRO A 12 -4.059 10.682 2.180 1.00 0.00 N ATOM 140 CA PRO A 12 -3.285 11.904 1.943 1.00 0.00 C ATOM 141 C PRO A 12 -1.845 11.603 1.553 1.00 0.00 C ATOM 142 O PRO A 12 -1.280 10.618 2.030 1.00 0.00 O ATOM 143 CB PRO A 12 -3.332 12.611 3.292 1.00 0.00 C ATOM 144 CG PRO A 12 -4.624 12.187 3.895 1.00 0.00 C ATOM 145 CD PRO A 12 -4.910 10.801 3.376 1.00 0.00 C ATOM 0 HA PRO A 12 -3.688 12.494 1.120 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -2.489 12.323 3.920 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -3.286 13.694 3.174 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -4.562 12.188 4.983 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -5.423 12.875 3.621 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -4.665 10.040 4.117 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -5.964 10.678 3.129 1.00 0.00 H new ATOM 153 N ILE A 13 -1.272 12.496 0.737 1.00 0.00 N ATOM 154 CA ILE A 13 0.020 12.296 0.054 1.00 0.00 C ATOM 155 C ILE A 13 0.862 11.161 0.644 1.00 0.00 C ATOM 156 O ILE A 13 1.588 11.320 1.632 1.00 0.00 O ATOM 157 CB ILE A 13 0.847 13.602 0.005 1.00 0.00 C ATOM 158 CG1 ILE A 13 2.215 13.344 -0.640 1.00 0.00 C ATOM 159 CG2 ILE A 13 0.996 14.208 1.392 1.00 0.00 C ATOM 160 CD1 ILE A 13 3.094 14.570 -0.724 1.00 0.00 C ATOM 0 H ILE A 13 -1.699 13.398 0.526 1.00 0.00 H new ATOM 0 HA ILE A 13 -0.240 11.999 -0.962 1.00 0.00 H new ATOM 0 HB ILE A 13 0.312 14.325 -0.611 1.00 0.00 H new ATOM 0 HG12 ILE A 13 2.735 12.575 -0.070 1.00 0.00 H new ATOM 0 HG13 ILE A 13 2.063 12.948 -1.644 1.00 0.00 H new ATOM 0 HG21 ILE A 13 1.582 15.125 1.327 1.00 0.00 H new ATOM 0 HG22 ILE A 13 0.010 14.435 1.798 1.00 0.00 H new ATOM 0 HG23 ILE A 13 1.503 13.499 2.046 1.00 0.00 H new ATOM 0 HD11 ILE A 13 4.043 14.306 -1.191 1.00 0.00 H new ATOM 0 HD12 ILE A 13 2.596 15.335 -1.320 1.00 0.00 H new ATOM 0 HD13 ILE A 13 3.278 14.955 0.279 1.00 0.00 H new ATOM 172 N GLN A 14 0.732 10.003 0.027 1.00 0.00 N ATOM 173 CA GLN A 14 1.406 8.806 0.479 1.00 0.00 C ATOM 174 C GLN A 14 2.238 8.219 -0.639 1.00 0.00 C ATOM 175 O GLN A 14 1.734 7.469 -1.477 1.00 0.00 O ATOM 176 CB GLN A 14 0.380 7.778 0.981 1.00 0.00 C ATOM 177 CG GLN A 14 0.940 6.370 1.165 1.00 0.00 C ATOM 178 CD GLN A 14 0.391 5.385 0.140 1.00 0.00 C ATOM 179 OE1 GLN A 14 -0.739 5.519 -0.329 1.00 0.00 O ATOM 180 NE2 GLN A 14 1.191 4.393 -0.222 1.00 0.00 N ATOM 0 H GLN A 14 0.155 9.867 -0.803 1.00 0.00 H new ATOM 0 HA GLN A 14 2.069 9.067 1.304 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -0.026 8.122 1.932 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -0.450 7.737 0.276 1.00 0.00 H new ATOM 0 HG2 GLN A 14 2.027 6.402 1.088 1.00 0.00 H new ATOM 0 HG3 GLN A 14 0.702 6.016 2.168 1.00 0.00 H new ATOM 0 HE21 GLN A 14 2.122 4.313 0.188 1.00 0.00 H new ATOM 0 HE22 GLN A 14 0.876 3.709 -0.910 1.00 0.00 H new ATOM 189 N LYS A 15 3.501 8.587 -0.696 1.00 0.00 N ATOM 190 CA LYS A 15 4.388 7.880 -1.582 1.00 0.00 C ATOM 191 C LYS A 15 5.075 6.765 -0.810 1.00 0.00 C ATOM 192 O LYS A 15 6.028 6.998 -0.066 1.00 0.00 O ATOM 193 CB LYS A 15 5.406 8.846 -2.212 1.00 0.00 C ATOM 194 CG LYS A 15 6.090 9.772 -1.214 1.00 0.00 C ATOM 195 CD LYS A 15 7.011 10.762 -1.909 1.00 0.00 C ATOM 196 CE LYS A 15 7.564 11.787 -0.930 1.00 0.00 C ATOM 197 NZ LYS A 15 8.338 12.857 -1.617 1.00 0.00 N ATOM 0 H LYS A 15 3.922 9.345 -0.158 1.00 0.00 H new ATOM 0 HA LYS A 15 3.818 7.438 -2.400 1.00 0.00 H new ATOM 0 HB2 LYS A 15 6.168 8.265 -2.732 1.00 0.00 H new ATOM 0 HB3 LYS A 15 4.899 9.451 -2.963 1.00 0.00 H new ATOM 0 HG2 LYS A 15 5.336 10.314 -0.644 1.00 0.00 H new ATOM 0 HG3 LYS A 15 6.663 9.180 -0.501 1.00 0.00 H new ATOM 0 HD2 LYS A 15 7.835 10.226 -2.381 1.00 0.00 H new ATOM 0 HD3 LYS A 15 6.466 11.272 -2.703 1.00 0.00 H new ATOM 0 HE2 LYS A 15 6.742 12.236 -0.373 1.00 0.00 H new ATOM 0 HE3 LYS A 15 8.205 11.286 -0.204 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 8.696 13.533 -0.913 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 9.138 12.433 -2.128 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 7.721 13.354 -2.291 1.00 0.00 H new ATOM 211 N ILE A 16 4.600 5.557 -1.071 1.00 0.00 N ATOM 212 CA ILE A 16 5.133 4.295 -0.557 1.00 0.00 C ATOM 213 C ILE A 16 4.401 3.199 -1.301 1.00 0.00 C ATOM 214 O ILE A 16 3.268 2.878 -0.951 1.00 0.00 O ATOM 215 CB ILE A 16 4.872 4.018 0.951 1.00 0.00 C ATOM 216 CG1 ILE A 16 5.373 5.142 1.850 1.00 0.00 C ATOM 217 CG2 ILE A 16 5.535 2.701 1.349 1.00 0.00 C ATOM 218 CD1 ILE A 16 5.258 4.840 3.326 1.00 0.00 C ATOM 0 H ILE A 16 3.792 5.418 -1.677 1.00 0.00 H new ATOM 0 HA ILE A 16 6.214 4.337 -0.692 1.00 0.00 H new ATOM 0 HB ILE A 16 3.793 3.956 1.089 1.00 0.00 H new ATOM 0 HG12 ILE A 16 6.416 5.348 1.611 1.00 0.00 H new ATOM 0 HG13 ILE A 16 4.810 6.049 1.629 1.00 0.00 H new ATOM 0 HG21 ILE A 16 5.352 2.506 2.406 1.00 0.00 H new ATOM 0 HG22 ILE A 16 5.118 1.889 0.753 1.00 0.00 H new ATOM 0 HG23 ILE A 16 6.609 2.766 1.172 1.00 0.00 H new ATOM 0 HD11 ILE A 16 5.634 5.686 3.901 1.00 0.00 H new ATOM 0 HD12 ILE A 16 4.213 4.664 3.581 1.00 0.00 H new ATOM 0 HD13 ILE A 16 5.844 3.952 3.562 1.00 0.00 H new ATOM 230 N PRO A 17 4.984 2.618 -2.334 1.00 0.00 N ATOM 231 CA PRO A 17 4.269 1.637 -3.127 1.00 0.00 C ATOM 232 C PRO A 17 4.046 0.354 -2.343 1.00 0.00 C ATOM 233 O PRO A 17 4.976 -0.201 -1.766 1.00 0.00 O ATOM 234 CB PRO A 17 5.183 1.403 -4.327 1.00 0.00 C ATOM 235 CG PRO A 17 6.548 1.771 -3.852 1.00 0.00 C ATOM 236 CD PRO A 17 6.365 2.827 -2.793 1.00 0.00 C ATOM 0 HA PRO A 17 3.274 1.975 -3.418 1.00 0.00 H new ATOM 0 HB2 PRO A 17 5.146 0.364 -4.654 1.00 0.00 H new ATOM 0 HB3 PRO A 17 4.883 2.016 -5.177 1.00 0.00 H new ATOM 0 HG2 PRO A 17 7.065 0.901 -3.447 1.00 0.00 H new ATOM 0 HG3 PRO A 17 7.156 2.148 -4.674 1.00 0.00 H new ATOM 0 HD2 PRO A 17 7.081 2.708 -1.980 1.00 0.00 H new ATOM 0 HD3 PRO A 17 6.506 3.829 -3.197 1.00 0.00 H new ATOM 244 N CYS A 18 2.806 -0.099 -2.291 1.00 0.00 N ATOM 245 CA CYS A 18 2.507 -1.348 -1.629 1.00 0.00 C ATOM 246 C CYS A 18 2.751 -2.489 -2.585 1.00 0.00 C ATOM 247 O CYS A 18 2.649 -2.313 -3.801 1.00 0.00 O ATOM 248 CB CYS A 18 1.048 -1.413 -1.188 1.00 0.00 C ATOM 249 SG CYS A 18 0.392 0.110 -0.446 1.00 0.00 S ATOM 0 H CYS A 18 2.000 0.377 -2.696 1.00 0.00 H new ATOM 0 HA CYS A 18 3.149 -1.420 -0.751 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.436 -1.669 -2.052 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.939 -2.224 -0.468 1.00 0.00 H new ATOM 254 N CYS A 19 3.075 -3.655 -2.058 1.00 0.00 N ATOM 255 CA CYS A 19 3.046 -4.832 -2.894 1.00 0.00 C ATOM 256 C CYS A 19 1.612 -5.323 -2.887 1.00 0.00 C ATOM 257 O CYS A 19 1.248 -6.267 -2.185 1.00 0.00 O ATOM 258 CB CYS A 19 4.009 -5.902 -2.364 1.00 0.00 C ATOM 259 SG CYS A 19 5.775 -5.450 -2.501 1.00 0.00 S ATOM 0 H CYS A 19 3.352 -3.808 -1.088 1.00 0.00 H new ATOM 0 HA CYS A 19 3.372 -4.606 -3.909 1.00 0.00 H new ATOM 0 HB2 CYS A 19 3.776 -6.099 -1.318 1.00 0.00 H new ATOM 0 HB3 CYS A 19 3.839 -6.830 -2.909 1.00 0.00 H new ATOM 264 N GLY A 20 0.807 -4.634 -3.673 1.00 0.00 N ATOM 265 CA GLY A 20 -0.615 -4.853 -3.679 1.00 0.00 C ATOM 266 C GLY A 20 -1.311 -3.789 -4.493 1.00 0.00 C ATOM 267 O GLY A 20 -0.655 -2.913 -5.060 1.00 0.00 O ATOM 0 H GLY A 20 1.124 -3.912 -4.320 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -0.835 -5.837 -4.092 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -0.995 -4.844 -2.657 1.00 0.00 H new ATOM 271 N THR A 21 -2.624 -3.845 -4.551 1.00 0.00 N ATOM 272 CA THR A 21 -3.394 -2.752 -5.108 1.00 0.00 C ATOM 273 C THR A 21 -3.883 -1.852 -3.974 1.00 0.00 C ATOM 274 O THR A 21 -4.418 -2.336 -2.978 1.00 0.00 O ATOM 275 CB THR A 21 -4.599 -3.270 -5.909 1.00 0.00 C ATOM 276 OG1 THR A 21 -4.155 -4.183 -6.923 1.00 0.00 O ATOM 277 CG2 THR A 21 -5.361 -2.122 -6.552 1.00 0.00 C ATOM 0 H THR A 21 -3.180 -4.633 -4.220 1.00 0.00 H new ATOM 0 HA THR A 21 -2.753 -2.189 -5.786 1.00 0.00 H new ATOM 0 HB THR A 21 -5.269 -3.785 -5.221 1.00 0.00 H new ATOM 0 HG1 THR A 21 -4.928 -4.511 -7.429 1.00 0.00 H new ATOM 0 HG21 THR A 21 -6.208 -2.517 -7.113 1.00 0.00 H new ATOM 0 HG22 THR A 21 -5.722 -1.446 -5.777 1.00 0.00 H new ATOM 0 HG23 THR A 21 -4.700 -1.580 -7.228 1.00 0.00 H new ATOM 285 N CYS A 22 -3.673 -0.557 -4.102 1.00 0.00 N ATOM 286 CA CYS A 22 -4.104 0.379 -3.088 1.00 0.00 C ATOM 287 C CYS A 22 -5.605 0.625 -3.182 1.00 0.00 C ATOM 288 O CYS A 22 -6.104 1.091 -4.208 1.00 0.00 O ATOM 289 CB CYS A 22 -3.323 1.675 -3.240 1.00 0.00 C ATOM 290 SG CYS A 22 -1.928 1.821 -2.092 1.00 0.00 S ATOM 0 H CYS A 22 -3.205 -0.130 -4.901 1.00 0.00 H new ATOM 0 HA CYS A 22 -3.906 -0.040 -2.101 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -2.951 1.747 -4.262 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -3.999 2.517 -3.087 1.00 0.00 H new ATOM 295 N SER A 23 -6.324 0.291 -2.116 1.00 0.00 N ATOM 296 CA SER A 23 -7.773 0.396 -2.116 1.00 0.00 C ATOM 297 C SER A 23 -8.298 0.726 -0.717 1.00 0.00 C ATOM 298 O SER A 23 -7.924 0.076 0.256 1.00 0.00 O ATOM 299 CB SER A 23 -8.378 -0.926 -2.601 1.00 0.00 C ATOM 300 OG SER A 23 -9.706 -0.754 -3.073 1.00 0.00 O ATOM 0 H SER A 23 -5.925 -0.054 -1.243 1.00 0.00 H new ATOM 0 HA SER A 23 -8.065 1.204 -2.787 1.00 0.00 H new ATOM 0 HB2 SER A 23 -7.759 -1.339 -3.398 1.00 0.00 H new ATOM 0 HB3 SER A 23 -8.372 -1.650 -1.786 1.00 0.00 H new ATOM 0 HG SER A 23 -10.060 -1.616 -3.376 1.00 0.00 H new ATOM 306 N ARG A 24 -9.146 1.757 -0.645 1.00 0.00 N ATOM 307 CA ARG A 24 -9.865 2.161 0.577 1.00 0.00 C ATOM 308 C ARG A 24 -8.988 2.153 1.833 1.00 0.00 C ATOM 309 O ARG A 24 -9.384 1.621 2.870 1.00 0.00 O ATOM 310 CB ARG A 24 -11.116 1.290 0.788 1.00 0.00 C ATOM 311 CG ARG A 24 -10.833 -0.190 1.007 1.00 0.00 C ATOM 312 CD ARG A 24 -12.114 -0.989 1.142 1.00 0.00 C ATOM 313 NE ARG A 24 -12.912 -0.953 -0.083 1.00 0.00 N ATOM 314 CZ ARG A 24 -14.102 -1.533 -0.219 1.00 0.00 C ATOM 315 NH1 ARG A 24 -14.630 -2.216 0.788 1.00 0.00 N ATOM 316 NH2 ARG A 24 -14.756 -1.429 -1.367 1.00 0.00 N ATOM 0 H ARG A 24 -9.359 2.349 -1.448 1.00 0.00 H new ATOM 0 HA ARG A 24 -10.168 3.196 0.420 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -11.667 1.672 1.648 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -11.767 1.397 -0.080 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -10.249 -0.577 0.172 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -10.228 -0.316 1.905 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -11.872 -2.023 1.387 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -12.702 -0.594 1.970 1.00 0.00 H new ATOM 0 HE ARG A 24 -12.532 -0.451 -0.885 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -14.124 -2.298 1.670 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -15.542 -2.659 0.681 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -14.347 -0.906 -2.141 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -15.668 -1.872 -1.476 1.00 0.00 H new ATOM 330 N ARG A 25 -7.809 2.765 1.740 1.00 0.00 N ATOM 331 CA ARG A 25 -6.879 2.856 2.866 1.00 0.00 C ATOM 332 C ARG A 25 -6.284 1.508 3.241 1.00 0.00 C ATOM 333 O ARG A 25 -5.893 1.297 4.387 1.00 0.00 O ATOM 334 CB ARG A 25 -7.525 3.506 4.091 1.00 0.00 C ATOM 335 CG ARG A 25 -7.377 5.014 4.121 1.00 0.00 C ATOM 336 CD ARG A 25 -8.011 5.607 5.366 1.00 0.00 C ATOM 337 NE ARG A 25 -7.831 7.053 5.430 1.00 0.00 N ATOM 338 CZ ARG A 25 -7.690 7.737 6.563 1.00 0.00 C ATOM 339 NH1 ARG A 25 -7.748 7.112 7.733 1.00 0.00 N ATOM 340 NH2 ARG A 25 -7.508 9.052 6.524 1.00 0.00 N ATOM 0 H ARG A 25 -7.472 3.210 0.887 1.00 0.00 H new ATOM 0 HA ARG A 25 -6.065 3.496 2.527 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -8.585 3.252 4.111 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -7.079 3.087 4.993 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -6.320 5.278 4.088 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -7.841 5.445 3.234 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -9.075 5.372 5.379 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -7.573 5.147 6.251 1.00 0.00 H new ATOM 0 HE ARG A 25 -7.812 7.572 4.552 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -7.901 6.104 7.766 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -7.639 7.640 8.599 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -7.476 9.536 5.627 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -7.400 9.578 7.391 1.00 0.00 H new ATOM 354 N LYS A 26 -6.221 0.596 2.287 1.00 0.00 N ATOM 355 CA LYS A 26 -5.505 -0.655 2.486 1.00 0.00 C ATOM 356 C LYS A 26 -4.753 -1.061 1.230 1.00 0.00 C ATOM 357 O LYS A 26 -5.235 -0.893 0.110 1.00 0.00 O ATOM 358 CB LYS A 26 -6.421 -1.813 2.885 1.00 0.00 C ATOM 359 CG LYS A 26 -7.113 -1.668 4.235 1.00 0.00 C ATOM 360 CD LYS A 26 -8.467 -0.989 4.117 1.00 0.00 C ATOM 361 CE LYS A 26 -9.147 -0.860 5.472 1.00 0.00 C ATOM 362 NZ LYS A 26 -8.418 0.063 6.382 1.00 0.00 N ATOM 0 H LYS A 26 -6.655 0.696 1.369 1.00 0.00 H new ATOM 0 HA LYS A 26 -4.811 -0.463 3.304 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -7.184 -1.931 2.116 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -5.834 -2.731 2.894 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -7.241 -2.653 4.683 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -6.477 -1.092 4.907 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -8.342 -0.000 3.676 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -9.104 -1.561 3.442 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -10.166 -0.499 5.332 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -9.218 -1.844 5.936 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -8.992 0.239 7.231 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -7.512 -0.367 6.660 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -8.239 0.963 5.893 1.00 0.00 H new ATOM 376 N CYS A 27 -3.561 -1.576 1.436 1.00 0.00 N ATOM 377 CA CYS A 27 -2.812 -2.225 0.393 1.00 0.00 C ATOM 378 C CYS A 27 -3.283 -3.664 0.324 1.00 0.00 C ATOM 379 O CYS A 27 -3.318 -4.344 1.356 1.00 0.00 O ATOM 380 CB CYS A 27 -1.318 -2.182 0.709 1.00 0.00 C ATOM 381 SG CYS A 27 -0.679 -0.533 1.164 1.00 0.00 S ATOM 0 H CYS A 27 -3.085 -1.554 2.338 1.00 0.00 H new ATOM 0 HA CYS A 27 -2.970 -1.720 -0.560 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.114 -2.874 1.526 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.767 -2.543 -0.159 1.00 0.00 H new ATOM 386 N THR A 28 -3.665 -4.111 -0.861 1.00 0.00 N ATOM 387 CA THR A 28 -4.254 -5.433 -1.023 1.00 0.00 C ATOM 388 C THR A 28 -3.246 -6.415 -1.609 1.00 0.00 C ATOM 389 O THR A 28 -2.982 -6.356 -2.825 1.00 0.00 O ATOM 390 CB THR A 28 -5.530 -5.391 -1.902 1.00 0.00 C ATOM 391 OG1 THR A 28 -5.260 -4.757 -3.158 1.00 0.00 O ATOM 392 CG2 THR A 28 -6.651 -4.641 -1.199 1.00 0.00 C ATOM 393 OXT THR A 28 -2.721 -7.246 -0.846 1.00 0.00 O ATOM 0 H THR A 28 -3.578 -3.578 -1.727 1.00 0.00 H new ATOM 0 HA THR A 28 -4.541 -5.777 -0.029 1.00 0.00 H new ATOM 0 HB THR A 28 -5.841 -6.421 -2.075 1.00 0.00 H new ATOM 0 HG1 THR A 28 -5.228 -3.785 -3.034 1.00 0.00 H new ATOM 0 HG21 THR A 28 -7.535 -4.626 -1.837 1.00 0.00 H new ATOM 0 HG22 THR A 28 -6.890 -5.140 -0.260 1.00 0.00 H new ATOM 0 HG23 THR A 28 -6.333 -3.618 -0.996 1.00 0.00 H new