USER MOD reduce.3.24.130724 H: found=0, std=0, add=184, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 184 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 NoAdj-H: A 19 HIS HD1 : A 19 HIS ND1 : A 26 ZNZN :(H bumps) USER MOD Single : A 1 ALA N :NH3+ 157:sc= -0.325 (180deg=-1.31) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 ASN : amide:sc= -9! C(o=-9!,f=-11!) USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 HIS : no HD1:sc= -8.57! C(o=-8.6!,f=-11!) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -2.785 3.961 5.837 1.00 0.00 N ATOM 2 CA ALA A 1 -1.982 2.716 5.957 1.00 0.00 C ATOM 3 C ALA A 1 -2.741 1.518 5.395 1.00 0.00 C ATOM 4 O ALA A 1 -3.575 0.924 6.078 1.00 0.00 O ATOM 5 CB ALA A 1 -1.608 2.467 7.410 1.00 0.00 C ATOM 0 H1 ALA A 1 -2.456 4.655 6.538 1.00 0.00 H new ATOM 0 H2 ALA A 1 -2.673 4.355 4.881 1.00 0.00 H new ATOM 0 H3 ALA A 1 -3.788 3.745 6.007 1.00 0.00 H new ATOM 0 HA ALA A 1 -1.070 2.844 5.374 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -1.020 1.552 7.483 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -1.021 3.306 7.784 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -2.514 2.364 8.007 1.00 0.00 H new ATOM 13 N VAL A 2 -2.447 1.175 4.142 1.00 0.00 N ATOM 14 CA VAL A 2 -3.095 0.049 3.471 1.00 0.00 C ATOM 15 C VAL A 2 -4.602 0.036 3.727 1.00 0.00 C ATOM 16 O VAL A 2 -5.229 -1.023 3.760 1.00 0.00 O ATOM 17 CB VAL A 2 -2.487 -1.300 3.910 1.00 0.00 C ATOM 18 CG1 VAL A 2 -2.765 -1.570 5.381 1.00 0.00 C ATOM 19 CG2 VAL A 2 -3.016 -2.432 3.043 1.00 0.00 C ATOM 0 H VAL A 2 -1.760 1.664 3.568 1.00 0.00 H new ATOM 0 HA VAL A 2 -2.921 0.181 2.403 1.00 0.00 H new ATOM 0 HB VAL A 2 -1.406 -1.244 3.779 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -2.326 -2.526 5.665 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -2.327 -0.776 5.986 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -3.842 -1.601 5.548 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -2.576 -3.375 3.368 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -4.101 -2.486 3.137 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -2.751 -2.247 2.002 1.00 0.00 H new ATOM 29 N TYR A 3 -5.175 1.222 3.903 1.00 0.00 N ATOM 30 CA TYR A 3 -6.605 1.353 4.152 1.00 0.00 C ATOM 31 C TYR A 3 -7.250 2.251 3.102 1.00 0.00 C ATOM 32 O TYR A 3 -8.304 1.928 2.555 1.00 0.00 O ATOM 33 CB TYR A 3 -6.853 1.923 5.551 1.00 0.00 C ATOM 34 CG TYR A 3 -7.119 0.863 6.597 1.00 0.00 C ATOM 35 CD1 TYR A 3 -6.287 -0.243 6.722 1.00 0.00 C ATOM 36 CD2 TYR A 3 -8.204 0.969 7.459 1.00 0.00 C ATOM 37 CE1 TYR A 3 -6.528 -1.213 7.677 1.00 0.00 C ATOM 38 CE2 TYR A 3 -8.451 0.003 8.417 1.00 0.00 C ATOM 39 CZ TYR A 3 -7.610 -1.085 8.521 1.00 0.00 C ATOM 40 OH TYR A 3 -7.854 -2.049 9.472 1.00 0.00 O ATOM 0 H TYR A 3 -4.669 2.108 3.878 1.00 0.00 H new ATOM 0 HA TYR A 3 -7.055 0.362 4.090 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -5.987 2.511 5.854 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -7.703 2.604 5.512 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -5.438 -0.346 6.062 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -8.865 1.820 7.379 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -5.872 -2.067 7.761 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -9.298 0.100 9.080 1.00 0.00 H new ATOM 0 HH TYR A 3 -8.653 -1.808 9.985 1.00 0.00 H new ATOM 50 N TYR A 4 -6.603 3.378 2.821 1.00 0.00 N ATOM 51 CA TYR A 4 -7.105 4.323 1.832 1.00 0.00 C ATOM 52 C TYR A 4 -6.658 3.927 0.425 1.00 0.00 C ATOM 53 O TYR A 4 -7.235 4.372 -0.566 1.00 0.00 O ATOM 54 CB TYR A 4 -6.619 5.737 2.154 1.00 0.00 C ATOM 55 CG TYR A 4 -7.441 6.432 3.217 1.00 0.00 C ATOM 56 CD1 TYR A 4 -8.693 6.956 2.922 1.00 0.00 C ATOM 57 CD2 TYR A 4 -6.965 6.563 4.515 1.00 0.00 C ATOM 58 CE1 TYR A 4 -9.447 7.592 3.890 1.00 0.00 C ATOM 59 CE2 TYR A 4 -7.713 7.197 5.490 1.00 0.00 C ATOM 60 CZ TYR A 4 -8.953 7.710 5.171 1.00 0.00 C ATOM 61 OH TYR A 4 -9.701 8.341 6.138 1.00 0.00 O ATOM 0 H TYR A 4 -5.729 3.658 3.266 1.00 0.00 H new ATOM 0 HA TYR A 4 -8.194 4.304 1.868 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -5.581 5.689 2.483 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -6.638 6.335 1.243 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -9.084 6.865 1.919 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -5.994 6.163 4.767 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -10.418 7.994 3.644 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -7.329 7.290 6.495 1.00 0.00 H new ATOM 0 HH TYR A 4 -9.209 8.338 6.986 1.00 0.00 H new ATOM 71 N CYS A 5 -5.626 3.087 0.346 1.00 0.00 N ATOM 72 CA CYS A 5 -5.103 2.630 -0.937 1.00 0.00 C ATOM 73 C CYS A 5 -6.222 2.088 -1.823 1.00 0.00 C ATOM 74 O CYS A 5 -6.854 1.083 -1.497 1.00 0.00 O ATOM 75 CB CYS A 5 -4.039 1.551 -0.715 1.00 0.00 C ATOM 76 SG CYS A 5 -3.377 0.825 -2.251 1.00 0.00 S ATOM 0 H CYS A 5 -5.137 2.710 1.158 1.00 0.00 H new ATOM 0 HA CYS A 5 -4.650 3.482 -1.444 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.215 1.981 -0.145 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.467 0.755 -0.105 1.00 0.00 H new ATOM 81 N ILE A 6 -6.462 2.761 -2.944 1.00 0.00 N ATOM 82 CA ILE A 6 -7.504 2.348 -3.876 1.00 0.00 C ATOM 83 C ILE A 6 -6.924 1.522 -5.019 1.00 0.00 C ATOM 84 O ILE A 6 -7.389 1.605 -6.157 1.00 0.00 O ATOM 85 CB ILE A 6 -8.251 3.563 -4.458 1.00 0.00 C ATOM 86 CG1 ILE A 6 -7.280 4.481 -5.208 1.00 0.00 C ATOM 87 CG2 ILE A 6 -8.965 4.326 -3.351 1.00 0.00 C ATOM 88 CD1 ILE A 6 -7.477 4.470 -6.709 1.00 0.00 C ATOM 0 H ILE A 6 -5.948 3.595 -3.229 1.00 0.00 H new ATOM 0 HA ILE A 6 -8.208 1.736 -3.313 1.00 0.00 H new ATOM 0 HB ILE A 6 -8.998 3.205 -5.166 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -7.399 5.500 -4.841 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -6.258 4.178 -4.981 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -9.488 5.182 -3.778 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -9.683 3.669 -2.861 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -8.235 4.675 -2.620 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -6.756 5.142 -7.175 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -7.329 3.459 -7.088 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -8.488 4.801 -6.946 1.00 0.00 H new ATOM 100 N LEU A 7 -5.906 0.726 -4.712 1.00 0.00 N ATOM 101 CA LEU A 7 -5.262 -0.115 -5.713 1.00 0.00 C ATOM 102 C LEU A 7 -5.064 -1.535 -5.185 1.00 0.00 C ATOM 103 O LEU A 7 -4.038 -1.839 -4.576 1.00 0.00 O ATOM 104 CB LEU A 7 -3.914 0.482 -6.121 1.00 0.00 C ATOM 105 CG LEU A 7 -3.444 0.121 -7.530 1.00 0.00 C ATOM 106 CD1 LEU A 7 -2.292 1.016 -7.956 1.00 0.00 C ATOM 107 CD2 LEU A 7 -3.036 -1.344 -7.595 1.00 0.00 C ATOM 0 H LEU A 7 -5.509 0.646 -3.776 1.00 0.00 H new ATOM 0 HA LEU A 7 -5.912 -0.158 -6.587 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -3.976 1.567 -6.043 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -3.158 0.154 -5.408 1.00 0.00 H new ATOM 0 HG LEU A 7 -4.273 0.279 -8.220 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -1.972 0.743 -8.962 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -2.617 2.056 -7.949 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -1.459 0.891 -7.264 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -2.704 -1.585 -8.605 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -2.223 -1.527 -6.892 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -3.889 -1.971 -7.334 1.00 0.00 H new ATOM 119 N PRO A 8 -6.046 -2.425 -5.413 1.00 0.00 N ATOM 120 CA PRO A 8 -5.971 -3.816 -4.956 1.00 0.00 C ATOM 121 C PRO A 8 -4.913 -4.617 -5.709 1.00 0.00 C ATOM 122 O PRO A 8 -5.228 -5.588 -6.398 1.00 0.00 O ATOM 123 CB PRO A 8 -7.370 -4.365 -5.249 1.00 0.00 C ATOM 124 CG PRO A 8 -7.887 -3.513 -6.355 1.00 0.00 C ATOM 125 CD PRO A 8 -7.304 -2.145 -6.132 1.00 0.00 C ATOM 0 HA PRO A 8 -5.685 -3.885 -3.906 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -7.330 -5.414 -5.543 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -8.011 -4.304 -4.370 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -7.589 -3.910 -7.325 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -8.976 -3.479 -6.345 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -7.122 -1.627 -7.074 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -7.971 -1.514 -5.545 1.00 0.00 H new ATOM 133 N LYS A 9 -3.657 -4.204 -5.571 1.00 0.00 N ATOM 134 CA LYS A 9 -2.551 -4.881 -6.236 1.00 0.00 C ATOM 135 C LYS A 9 -1.215 -4.260 -5.836 1.00 0.00 C ATOM 136 O LYS A 9 -0.300 -4.146 -6.653 1.00 0.00 O ATOM 137 CB LYS A 9 -2.726 -4.819 -7.756 1.00 0.00 C ATOM 138 CG LYS A 9 -3.364 -6.065 -8.347 1.00 0.00 C ATOM 139 CD LYS A 9 -2.764 -6.411 -9.700 1.00 0.00 C ATOM 140 CE LYS A 9 -3.681 -7.323 -10.500 1.00 0.00 C ATOM 141 NZ LYS A 9 -2.917 -8.352 -11.257 1.00 0.00 N ATOM 0 H LYS A 9 -3.380 -3.403 -5.004 1.00 0.00 H new ATOM 0 HA LYS A 9 -2.553 -5.925 -5.922 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -3.339 -3.953 -8.008 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -1.751 -4.665 -8.219 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -3.229 -6.903 -7.663 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -4.438 -5.910 -8.453 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -2.579 -5.496 -10.262 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -1.799 -6.898 -9.558 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -4.382 -7.815 -9.826 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -4.272 -6.725 -11.194 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -3.578 -8.953 -11.789 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -2.266 -7.884 -11.919 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -2.373 -8.939 -10.593 1.00 0.00 H new ATOM 155 N CYS A 10 -1.111 -3.858 -4.573 1.00 0.00 N ATOM 156 CA CYS A 10 0.111 -3.247 -4.064 1.00 0.00 C ATOM 157 C CYS A 10 0.960 -4.269 -3.316 1.00 0.00 C ATOM 158 O CYS A 10 2.114 -4.511 -3.670 1.00 0.00 O ATOM 159 CB CYS A 10 -0.226 -2.076 -3.139 1.00 0.00 C ATOM 160 SG CYS A 10 -0.510 -0.500 -4.009 1.00 0.00 S ATOM 0 H CYS A 10 -1.858 -3.945 -3.884 1.00 0.00 H new ATOM 0 HA CYS A 10 0.683 -2.878 -4.915 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -1.117 -2.326 -2.563 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.588 -1.944 -2.426 1.00 0.00 H new ATOM 165 N ALA A 11 0.381 -4.866 -2.278 1.00 0.00 N ATOM 166 CA ALA A 11 1.085 -5.861 -1.479 1.00 0.00 C ATOM 167 C ALA A 11 0.425 -7.230 -1.600 1.00 0.00 C ATOM 168 O ALA A 11 -0.748 -7.335 -1.958 1.00 0.00 O ATOM 169 CB ALA A 11 1.136 -5.425 -0.023 1.00 0.00 C ATOM 0 H ALA A 11 -0.573 -4.677 -1.972 1.00 0.00 H new ATOM 0 HA ALA A 11 2.103 -5.943 -1.860 1.00 0.00 H new ATOM 0 HB1 ALA A 11 1.664 -6.177 0.564 1.00 0.00 H new ATOM 0 HB2 ALA A 11 1.659 -4.472 0.053 1.00 0.00 H new ATOM 0 HB3 ALA A 11 0.121 -5.314 0.359 1.00 0.00 H new ATOM 175 N ALA A 12 1.187 -8.277 -1.299 1.00 0.00 N ATOM 176 CA ALA A 12 0.676 -9.639 -1.373 1.00 0.00 C ATOM 177 C ALA A 12 0.156 -10.105 -0.017 1.00 0.00 C ATOM 178 O ALA A 12 -0.803 -10.871 0.062 1.00 0.00 O ATOM 179 CB ALA A 12 1.759 -10.582 -1.876 1.00 0.00 C ATOM 0 H ALA A 12 2.160 -8.207 -1.002 1.00 0.00 H new ATOM 0 HA ALA A 12 -0.157 -9.650 -2.076 1.00 0.00 H new ATOM 0 HB1 ALA A 12 1.363 -11.596 -1.926 1.00 0.00 H new ATOM 0 HB2 ALA A 12 2.082 -10.269 -2.869 1.00 0.00 H new ATOM 0 HB3 ALA A 12 2.609 -10.557 -1.194 1.00 0.00 H new ATOM 185 N ALA A 13 0.795 -9.635 1.049 1.00 0.00 N ATOM 186 CA ALA A 13 0.397 -10.002 2.403 1.00 0.00 C ATOM 187 C ALA A 13 -0.271 -8.830 3.116 1.00 0.00 C ATOM 188 O ALA A 13 -0.211 -8.722 4.341 1.00 0.00 O ATOM 189 CB ALA A 13 1.603 -10.485 3.194 1.00 0.00 C ATOM 0 H ALA A 13 1.591 -8.999 1.001 1.00 0.00 H new ATOM 0 HA ALA A 13 -0.328 -10.813 2.335 1.00 0.00 H new ATOM 0 HB1 ALA A 13 1.292 -10.756 4.203 1.00 0.00 H new ATOM 0 HB2 ALA A 13 2.036 -11.356 2.702 1.00 0.00 H new ATOM 0 HB3 ALA A 13 2.347 -9.690 3.245 1.00 0.00 H new ATOM 195 N ALA A 14 -0.908 -7.956 2.343 1.00 0.00 N ATOM 196 CA ALA A 14 -1.587 -6.794 2.901 1.00 0.00 C ATOM 197 C ALA A 14 -0.618 -5.910 3.679 1.00 0.00 C ATOM 198 O ALA A 14 -1.009 -5.228 4.628 1.00 0.00 O ATOM 199 CB ALA A 14 -2.734 -7.235 3.796 1.00 0.00 C ATOM 0 H ALA A 14 -0.968 -8.031 1.328 1.00 0.00 H new ATOM 0 HA ALA A 14 -1.988 -6.207 2.074 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -3.233 -6.357 4.207 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -3.447 -7.818 3.213 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -2.346 -7.846 4.611 1.00 0.00 H new ATOM 205 N ASN A 15 0.648 -5.922 3.273 1.00 0.00 N ATOM 206 CA ASN A 15 1.670 -5.121 3.933 1.00 0.00 C ATOM 207 C ASN A 15 1.613 -3.674 3.465 1.00 0.00 C ATOM 208 O ASN A 15 1.328 -3.393 2.301 1.00 0.00 O ATOM 209 CB ASN A 15 3.058 -5.706 3.670 1.00 0.00 C ATOM 210 CG ASN A 15 3.308 -5.967 2.197 1.00 0.00 C ATOM 211 OD1 ASN A 15 3.606 -5.049 1.434 1.00 0.00 O ATOM 212 ND2 ASN A 15 3.190 -7.226 1.792 1.00 0.00 N ATOM 0 H ASN A 15 0.990 -6.478 2.489 1.00 0.00 H new ATOM 0 HA ASN A 15 1.476 -5.142 5.005 1.00 0.00 H new ATOM 0 HB2 ASN A 15 3.816 -5.020 4.048 1.00 0.00 H new ATOM 0 HB3 ASN A 15 3.167 -6.638 4.225 1.00 0.00 H new ATOM 0 HD21 ASN A 15 3.349 -7.464 0.813 1.00 0.00 H new ATOM 0 HD22 ASN A 15 2.941 -7.955 2.460 1.00 0.00 H new ATOM 219 N VAL A 16 1.875 -2.764 4.390 1.00 0.00 N ATOM 220 CA VAL A 16 1.847 -1.340 4.099 1.00 0.00 C ATOM 221 C VAL A 16 3.254 -0.790 3.886 1.00 0.00 C ATOM 222 O VAL A 16 3.494 -0.002 2.970 1.00 0.00 O ATOM 223 CB VAL A 16 1.140 -0.577 5.241 1.00 0.00 C ATOM 224 CG1 VAL A 16 2.121 -0.135 6.321 1.00 0.00 C ATOM 225 CG2 VAL A 16 0.368 0.611 4.693 1.00 0.00 C ATOM 0 H VAL A 16 2.111 -2.989 5.356 1.00 0.00 H new ATOM 0 HA VAL A 16 1.288 -1.195 3.175 1.00 0.00 H new ATOM 0 HB VAL A 16 0.434 -1.265 5.707 1.00 0.00 H new ATOM 0 HG11 VAL A 16 1.583 0.398 7.105 1.00 0.00 H new ATOM 0 HG12 VAL A 16 2.611 -1.010 6.748 1.00 0.00 H new ATOM 0 HG13 VAL A 16 2.871 0.524 5.884 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -0.123 1.135 5.513 1.00 0.00 H new ATOM 0 HG22 VAL A 16 1.055 1.290 4.188 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -0.383 0.261 3.985 1.00 0.00 H new ATOM 235 N ALA A 17 4.179 -1.212 4.742 1.00 0.00 N ATOM 236 CA ALA A 17 5.566 -0.766 4.657 1.00 0.00 C ATOM 237 C ALA A 17 6.108 -0.914 3.237 1.00 0.00 C ATOM 238 O ALA A 17 7.009 -0.182 2.828 1.00 0.00 O ATOM 239 CB ALA A 17 6.430 -1.546 5.636 1.00 0.00 C ATOM 0 H ALA A 17 3.993 -1.864 5.504 1.00 0.00 H new ATOM 0 HA ALA A 17 5.598 0.291 4.920 1.00 0.00 H new ATOM 0 HB1 ALA A 17 7.462 -1.204 5.563 1.00 0.00 H new ATOM 0 HB2 ALA A 17 6.066 -1.386 6.651 1.00 0.00 H new ATOM 0 HB3 ALA A 17 6.382 -2.608 5.397 1.00 0.00 H new ATOM 245 N ALA A 18 5.553 -1.865 2.493 1.00 0.00 N ATOM 246 CA ALA A 18 5.980 -2.108 1.122 1.00 0.00 C ATOM 247 C ALA A 18 5.071 -1.391 0.124 1.00 0.00 C ATOM 248 O ALA A 18 5.467 -1.137 -1.013 1.00 0.00 O ATOM 249 CB ALA A 18 6.006 -3.600 0.835 1.00 0.00 C ATOM 0 H ALA A 18 4.806 -2.480 2.818 1.00 0.00 H new ATOM 0 HA ALA A 18 6.987 -1.708 1.007 1.00 0.00 H new ATOM 0 HB1 ALA A 18 6.327 -3.767 -0.193 1.00 0.00 H new ATOM 0 HB2 ALA A 18 6.702 -4.090 1.516 1.00 0.00 H new ATOM 0 HB3 ALA A 18 5.008 -4.015 0.976 1.00 0.00 H new ATOM 255 N HIS A 19 3.853 -1.070 0.553 1.00 0.00 N ATOM 256 CA HIS A 19 2.899 -0.387 -0.312 1.00 0.00 C ATOM 257 C HIS A 19 3.164 1.120 -0.337 1.00 0.00 C ATOM 258 O HIS A 19 3.299 1.717 -1.401 1.00 0.00 O ATOM 259 CB HIS A 19 1.457 -0.687 0.144 1.00 0.00 C ATOM 260 CG HIS A 19 0.608 0.533 0.354 1.00 0.00 C ATOM 261 ND1 HIS A 19 -0.214 1.028 -0.636 1.00 0.00 N ATOM 262 CD2 HIS A 19 0.516 1.334 1.444 1.00 0.00 C ATOM 263 CE1 HIS A 19 -0.772 2.109 -0.130 1.00 0.00 C ATOM 264 NE2 HIS A 19 -0.364 2.335 1.127 1.00 0.00 N ATOM 0 H HIS A 19 3.506 -1.271 1.491 1.00 0.00 H new ATOM 0 HA HIS A 19 3.024 -0.761 -1.328 1.00 0.00 H new ATOM 0 HB2 HIS A 19 0.979 -1.324 -0.600 1.00 0.00 H new ATOM 0 HB3 HIS A 19 1.493 -1.254 1.074 1.00 0.00 H new ATOM 0 HD2 HIS A 19 1.036 1.207 2.382 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -1.472 2.736 -0.662 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -0.653 3.104 1.731 1.00 0.00 H new ATOM 272 N THR A 20 3.231 1.732 0.840 1.00 0.00 N ATOM 273 CA THR A 20 3.468 3.172 0.948 1.00 0.00 C ATOM 274 C THR A 20 4.604 3.631 0.031 1.00 0.00 C ATOM 275 O THR A 20 4.637 4.785 -0.396 1.00 0.00 O ATOM 276 CB THR A 20 3.784 3.550 2.395 1.00 0.00 C ATOM 277 OG1 THR A 20 3.924 4.953 2.529 1.00 0.00 O ATOM 278 CG2 THR A 20 5.053 2.911 2.917 1.00 0.00 C ATOM 0 H THR A 20 3.125 1.255 1.735 1.00 0.00 H new ATOM 0 HA THR A 20 2.556 3.678 0.631 1.00 0.00 H new ATOM 0 HB THR A 20 2.942 3.180 2.980 1.00 0.00 H new ATOM 0 HG1 THR A 20 4.124 5.174 3.462 1.00 0.00 H new ATOM 0 HG21 THR A 20 5.219 3.221 3.949 1.00 0.00 H new ATOM 0 HG22 THR A 20 4.958 1.826 2.875 1.00 0.00 H new ATOM 0 HG23 THR A 20 5.898 3.226 2.304 1.00 0.00 H new ATOM 286 N THR A 21 5.531 2.726 -0.266 1.00 0.00 N ATOM 287 CA THR A 21 6.666 3.044 -1.131 1.00 0.00 C ATOM 288 C THR A 21 6.208 3.721 -2.422 1.00 0.00 C ATOM 289 O THR A 21 6.844 4.657 -2.905 1.00 0.00 O ATOM 290 CB THR A 21 7.450 1.771 -1.457 1.00 0.00 C ATOM 291 OG1 THR A 21 8.707 2.089 -2.027 1.00 0.00 O ATOM 292 CG2 THR A 21 6.731 0.846 -2.417 1.00 0.00 C ATOM 0 H THR A 21 5.520 1.766 0.079 1.00 0.00 H new ATOM 0 HA THR A 21 7.313 3.740 -0.596 1.00 0.00 H new ATOM 0 HB THR A 21 7.565 1.255 -0.504 1.00 0.00 H new ATOM 0 HG1 THR A 21 9.194 1.262 -2.227 1.00 0.00 H new ATOM 0 HG21 THR A 21 7.345 -0.035 -2.602 1.00 0.00 H new ATOM 0 HG22 THR A 21 5.779 0.540 -1.983 1.00 0.00 H new ATOM 0 HG23 THR A 21 6.550 1.367 -3.357 1.00 0.00 H new ATOM 300 N HIS A 22 5.104 3.232 -2.978 1.00 0.00 N ATOM 301 CA HIS A 22 4.559 3.784 -4.218 1.00 0.00 C ATOM 302 C HIS A 22 3.354 4.670 -3.945 1.00 0.00 C ATOM 303 O HIS A 22 3.142 5.677 -4.621 1.00 0.00 O ATOM 304 CB HIS A 22 4.154 2.659 -5.175 1.00 0.00 C ATOM 305 CG HIS A 22 3.535 1.478 -4.491 1.00 0.00 C ATOM 306 ND1 HIS A 22 4.107 0.224 -4.506 1.00 0.00 N ATOM 307 CD2 HIS A 22 2.397 1.361 -3.757 1.00 0.00 C ATOM 308 CE1 HIS A 22 3.355 -0.610 -3.814 1.00 0.00 C ATOM 309 NE2 HIS A 22 2.313 0.052 -3.346 1.00 0.00 N ATOM 0 H HIS A 22 4.568 2.455 -2.591 1.00 0.00 H new ATOM 0 HA HIS A 22 5.341 4.389 -4.678 1.00 0.00 H new ATOM 0 HB2 HIS A 22 3.450 3.053 -5.907 1.00 0.00 H new ATOM 0 HB3 HIS A 22 5.035 2.328 -5.726 1.00 0.00 H new ATOM 0 HD2 HIS A 22 1.691 2.149 -3.538 1.00 0.00 H new ATOM 0 HE1 HIS A 22 3.558 -1.659 -3.657 1.00 0.00 H new ATOM 0 HE2 HIS A 22 1.567 -0.343 -2.773 1.00 0.00 H new ATOM 318 N CYS A 23 2.562 4.278 -2.962 1.00 0.00 N ATOM 319 CA CYS A 23 1.369 5.011 -2.599 1.00 0.00 C ATOM 320 C CYS A 23 1.688 6.133 -1.616 1.00 0.00 C ATOM 321 O CYS A 23 2.437 5.937 -0.658 1.00 0.00 O ATOM 322 CB CYS A 23 0.366 4.042 -1.990 1.00 0.00 C ATOM 323 SG CYS A 23 -0.738 3.243 -3.202 1.00 0.00 S ATOM 0 H CYS A 23 2.730 3.446 -2.397 1.00 0.00 H new ATOM 0 HA CYS A 23 0.947 5.470 -3.493 1.00 0.00 H new ATOM 0 HB2 CYS A 23 0.909 3.269 -1.446 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -0.242 4.577 -1.260 1.00 0.00 H new ATOM 328 N PHE A 24 1.115 7.307 -1.858 1.00 0.00 N ATOM 329 CA PHE A 24 1.338 8.460 -0.994 1.00 0.00 C ATOM 330 C PHE A 24 0.071 8.816 -0.224 1.00 0.00 C ATOM 331 O PHE A 24 -0.175 9.983 0.083 1.00 0.00 O ATOM 332 CB PHE A 24 1.801 9.661 -1.821 1.00 0.00 C ATOM 333 CG PHE A 24 0.985 9.885 -3.061 1.00 0.00 C ATOM 334 CD1 PHE A 24 -0.311 10.371 -2.977 1.00 0.00 C ATOM 335 CD2 PHE A 24 1.514 9.611 -4.313 1.00 0.00 C ATOM 336 CE1 PHE A 24 -1.064 10.578 -4.117 1.00 0.00 C ATOM 337 CE2 PHE A 24 0.765 9.816 -5.456 1.00 0.00 C ATOM 338 CZ PHE A 24 -0.524 10.301 -5.358 1.00 0.00 C ATOM 0 H PHE A 24 0.492 7.485 -2.646 1.00 0.00 H new ATOM 0 HA PHE A 24 2.116 8.200 -0.276 1.00 0.00 H new ATOM 0 HB2 PHE A 24 1.759 10.557 -1.201 1.00 0.00 H new ATOM 0 HB3 PHE A 24 2.844 9.517 -2.103 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -0.737 10.590 -2.009 1.00 0.00 H new ATOM 0 HD2 PHE A 24 2.522 9.233 -4.396 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -2.073 10.956 -4.038 1.00 0.00 H new ATOM 0 HE2 PHE A 24 1.188 9.597 -6.425 1.00 0.00 H new ATOM 0 HZ PHE A 24 -1.110 10.464 -6.251 1.00 0.00 H new ATOM 348 N LYS A 25 -0.731 7.802 0.087 1.00 0.00 N ATOM 349 CA LYS A 25 -1.974 8.009 0.822 1.00 0.00 C ATOM 350 C LYS A 25 -2.913 8.932 0.053 1.00 0.00 C ATOM 351 O LYS A 25 -2.752 10.165 0.166 1.00 0.00 O ATOM 352 CB LYS A 25 -1.682 8.594 2.204 1.00 0.00 C ATOM 353 CG LYS A 25 -1.165 7.571 3.202 1.00 0.00 C ATOM 354 CD LYS A 25 -1.498 7.969 4.632 1.00 0.00 C ATOM 355 CE LYS A 25 -1.206 6.841 5.606 1.00 0.00 C ATOM 356 NZ LYS A 25 0.157 6.953 6.195 1.00 0.00 N ATOM 357 OXT LYS A 25 -3.803 8.414 -0.655 1.00 1.00 O ATOM 0 H LYS A 25 -0.543 6.830 -0.158 1.00 0.00 H new ATOM 0 HA LYS A 25 -2.462 7.042 0.941 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -0.948 9.393 2.103 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -2.593 9.045 2.598 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -1.601 6.596 2.984 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -0.085 7.469 3.094 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -0.919 8.850 4.910 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -2.550 8.245 4.698 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -1.948 6.850 6.404 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -1.302 5.884 5.092 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 0.316 6.164 6.854 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 0.867 6.919 5.436 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 0.241 7.854 6.707 1.00 0.00 H new TER 371 LYS A 25 HETATM 372 ZN ZN A 26 -1.096 1.091 -2.450 1.00 1.00 ZN