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+ 171:sc= 0 (180deg=-0.106) 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= -8.72! C(o=-8.7!,f=-9.2!) 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= -7.8! C(o=-7.8!,f=-9.9!) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -2.411 4.149 6.170 1.00 0.00 N ATOM 2 CA ALA A 1 -1.693 2.848 6.212 1.00 0.00 C ATOM 3 C ALA A 1 -2.524 1.744 5.567 1.00 0.00 C ATOM 4 O ALA A 1 -3.438 1.200 6.186 1.00 0.00 O ATOM 5 CB ALA A 1 -1.352 2.480 7.648 1.00 0.00 C ATOM 0 H1 ALA A 1 -1.898 4.847 6.745 1.00 0.00 H new ATOM 0 H2 ALA A 1 -2.466 4.484 5.187 1.00 0.00 H new ATOM 0 H3 ALA A 1 -3.372 4.028 6.549 1.00 0.00 H new ATOM 0 HA ALA A 1 -0.768 2.952 5.645 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -0.827 1.525 7.664 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -0.715 3.252 8.080 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -2.270 2.399 8.231 1.00 0.00 H new ATOM 13 N VAL A 2 -2.198 1.421 4.316 1.00 0.00 N ATOM 14 CA VAL A 2 -2.908 0.383 3.569 1.00 0.00 C ATOM 15 C VAL A 2 -4.422 0.492 3.759 1.00 0.00 C ATOM 16 O VAL A 2 -5.138 -0.508 3.725 1.00 0.00 O ATOM 17 CB VAL A 2 -2.441 -1.030 3.980 1.00 0.00 C ATOM 18 CG1 VAL A 2 -2.795 -1.322 5.430 1.00 0.00 C ATOM 19 CG2 VAL A 2 -3.039 -2.081 3.056 1.00 0.00 C ATOM 0 H VAL A 2 -1.442 1.866 3.796 1.00 0.00 H new ATOM 0 HA VAL A 2 -2.672 0.540 2.516 1.00 0.00 H new ATOM 0 HB VAL A 2 -1.356 -1.068 3.886 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -2.455 -2.324 5.693 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -2.309 -0.592 6.077 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -3.875 -1.260 5.560 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -2.698 -3.070 3.362 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -4.127 -2.038 3.112 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -2.721 -1.888 2.031 1.00 0.00 H new ATOM 29 N TYR A 3 -4.898 1.717 3.955 1.00 0.00 N ATOM 30 CA TYR A 3 -6.321 1.964 4.146 1.00 0.00 C ATOM 31 C TYR A 3 -6.895 2.741 2.966 1.00 0.00 C ATOM 32 O TYR A 3 -7.960 2.407 2.449 1.00 0.00 O ATOM 33 CB TYR A 3 -6.560 2.734 5.447 1.00 0.00 C ATOM 34 CG TYR A 3 -6.860 1.845 6.633 1.00 0.00 C ATOM 35 CD1 TYR A 3 -7.909 0.935 6.594 1.00 0.00 C ATOM 36 CD2 TYR A 3 -6.092 1.914 7.789 1.00 0.00 C ATOM 37 CE1 TYR A 3 -8.187 0.121 7.676 1.00 0.00 C ATOM 38 CE2 TYR A 3 -6.364 1.103 8.873 1.00 0.00 C ATOM 39 CZ TYR A 3 -7.411 0.208 8.812 1.00 0.00 C ATOM 40 OH TYR A 3 -7.685 -0.601 9.891 1.00 0.00 O ATOM 0 H TYR A 3 -4.317 2.555 3.986 1.00 0.00 H new ATOM 0 HA TYR A 3 -6.828 1.001 4.209 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -5.679 3.336 5.669 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -7.391 3.425 5.303 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -8.517 0.862 5.704 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -5.270 2.613 7.840 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -9.008 -0.579 7.632 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -5.759 1.170 9.765 1.00 0.00 H new ATOM 0 HH TYR A 3 -7.045 -0.416 10.610 1.00 0.00 H new ATOM 50 N TYR A 4 -6.177 3.776 2.545 1.00 0.00 N ATOM 51 CA TYR A 4 -6.610 4.599 1.421 1.00 0.00 C ATOM 52 C TYR A 4 -5.976 4.123 0.115 1.00 0.00 C ATOM 53 O TYR A 4 -5.994 4.837 -0.888 1.00 0.00 O ATOM 54 CB TYR A 4 -6.255 6.066 1.671 1.00 0.00 C ATOM 55 CG TYR A 4 -6.927 6.653 2.892 1.00 0.00 C ATOM 56 CD1 TYR A 4 -8.302 6.553 3.066 1.00 0.00 C ATOM 57 CD2 TYR A 4 -6.186 7.306 3.869 1.00 0.00 C ATOM 58 CE1 TYR A 4 -8.919 7.088 4.181 1.00 0.00 C ATOM 59 CE2 TYR A 4 -6.797 7.843 4.986 1.00 0.00 C ATOM 60 CZ TYR A 4 -8.163 7.732 5.137 1.00 0.00 C ATOM 61 OH TYR A 4 -8.774 8.265 6.249 1.00 0.00 O ATOM 0 H TYR A 4 -5.293 4.065 2.964 1.00 0.00 H new ATOM 0 HA TYR A 4 -7.692 4.504 1.330 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -5.174 6.155 1.783 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -6.534 6.653 0.796 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -8.897 6.050 2.319 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -5.116 7.395 3.754 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -9.989 7.002 4.303 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -6.207 8.347 5.737 1.00 0.00 H new ATOM 0 HH TYR A 4 -8.099 8.683 6.824 1.00 0.00 H new ATOM 71 N CYS A 5 -5.417 2.915 0.133 1.00 0.00 N ATOM 72 CA CYS A 5 -4.782 2.349 -1.050 1.00 0.00 C ATOM 73 C CYS A 5 -5.803 2.138 -2.163 1.00 0.00 C ATOM 74 O CYS A 5 -5.699 2.736 -3.233 1.00 0.00 O ATOM 75 CB CYS A 5 -4.100 1.023 -0.697 1.00 0.00 C ATOM 76 SG CYS A 5 -3.336 0.171 -2.115 1.00 0.00 S ATOM 0 H CYS A 5 -5.392 2.311 0.955 1.00 0.00 H new ATOM 0 HA CYS A 5 -4.028 3.051 -1.407 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.333 1.211 0.055 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.836 0.359 -0.243 1.00 0.00 H new ATOM 81 N ILE A 6 -6.792 1.283 -1.898 1.00 0.00 N ATOM 82 CA ILE A 6 -7.844 0.984 -2.869 1.00 0.00 C ATOM 83 C ILE A 6 -7.283 0.811 -4.279 1.00 0.00 C ATOM 84 O ILE A 6 -7.956 1.106 -5.266 1.00 0.00 O ATOM 85 CB ILE A 6 -8.923 2.087 -2.888 1.00 0.00 C ATOM 86 CG1 ILE A 6 -8.311 3.430 -3.291 1.00 0.00 C ATOM 87 CG2 ILE A 6 -9.595 2.193 -1.527 1.00 0.00 C ATOM 88 CD1 ILE A 6 -9.341 4.491 -3.611 1.00 0.00 C ATOM 0 H ILE A 6 -6.886 0.783 -1.014 1.00 0.00 H new ATOM 0 HA ILE A 6 -8.296 0.044 -2.552 1.00 0.00 H new ATOM 0 HB ILE A 6 -9.678 1.820 -3.627 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -7.673 3.787 -2.483 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -7.671 3.282 -4.161 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -10.354 2.975 -1.556 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -10.064 1.241 -1.278 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -8.849 2.439 -0.771 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -8.836 5.416 -3.889 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -9.964 4.155 -4.440 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -9.966 4.667 -2.735 1.00 0.00 H new ATOM 100 N LEU A 7 -6.047 0.330 -4.363 1.00 0.00 N ATOM 101 CA LEU A 7 -5.397 0.117 -5.652 1.00 0.00 C ATOM 102 C LEU A 7 -5.490 -1.349 -6.073 1.00 0.00 C ATOM 103 O LEU A 7 -5.314 -2.248 -5.251 1.00 0.00 O ATOM 104 CB LEU A 7 -3.930 0.547 -5.581 1.00 0.00 C ATOM 105 CG LEU A 7 -3.265 0.805 -6.934 1.00 0.00 C ATOM 106 CD1 LEU A 7 -2.183 1.865 -6.803 1.00 0.00 C ATOM 107 CD2 LEU A 7 -2.685 -0.484 -7.496 1.00 0.00 C ATOM 0 H LEU A 7 -5.476 0.081 -3.556 1.00 0.00 H new ATOM 0 HA LEU A 7 -5.912 0.723 -6.397 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -3.862 1.454 -4.981 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -3.366 -0.225 -5.057 1.00 0.00 H new ATOM 0 HG LEU A 7 -4.023 1.172 -7.626 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -1.721 2.035 -7.775 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -2.625 2.794 -6.444 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -1.426 1.527 -6.096 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -2.216 -0.282 -8.459 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -1.940 -0.880 -6.805 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -3.483 -1.215 -7.627 1.00 0.00 H new ATOM 119 N PRO A 8 -5.769 -1.612 -7.363 1.00 0.00 N ATOM 120 CA PRO A 8 -5.882 -2.981 -7.880 1.00 0.00 C ATOM 121 C PRO A 8 -4.657 -3.825 -7.551 1.00 0.00 C ATOM 122 O PRO A 8 -3.690 -3.857 -8.313 1.00 0.00 O ATOM 123 CB PRO A 8 -6.005 -2.784 -9.392 1.00 0.00 C ATOM 124 CG PRO A 8 -6.554 -1.410 -9.554 1.00 0.00 C ATOM 125 CD PRO A 8 -5.994 -0.604 -8.415 1.00 0.00 C ATOM 0 HA PRO A 8 -6.724 -3.515 -7.438 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -5.037 -2.884 -9.884 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -6.666 -3.529 -9.835 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -6.263 -0.984 -10.514 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -7.644 -1.419 -9.527 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -5.068 -0.102 -8.695 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -6.690 0.169 -8.089 1.00 0.00 H new ATOM 133 N LYS A 9 -4.703 -4.508 -6.411 1.00 0.00 N ATOM 134 CA LYS A 9 -3.594 -5.353 -5.980 1.00 0.00 C ATOM 135 C LYS A 9 -2.334 -4.524 -5.756 1.00 0.00 C ATOM 136 O LYS A 9 -1.813 -3.905 -6.683 1.00 0.00 O ATOM 137 CB LYS A 9 -3.323 -6.445 -7.018 1.00 0.00 C ATOM 138 CG LYS A 9 -2.624 -7.668 -6.446 1.00 0.00 C ATOM 139 CD LYS A 9 -2.766 -8.871 -7.365 1.00 0.00 C ATOM 140 CE LYS A 9 -4.177 -9.433 -7.333 1.00 0.00 C ATOM 141 NZ LYS A 9 -4.602 -9.948 -8.664 1.00 0.00 N ATOM 0 H LYS A 9 -5.496 -4.493 -5.769 1.00 0.00 H new ATOM 0 HA LYS A 9 -3.872 -5.821 -5.036 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -4.268 -6.753 -7.465 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -2.712 -6.029 -7.819 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -1.567 -7.447 -6.295 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -3.044 -7.904 -5.468 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -2.511 -8.583 -8.385 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -2.058 -9.644 -7.066 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -4.231 -10.237 -6.599 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -4.869 -8.657 -7.007 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -5.570 -10.322 -8.598 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -4.576 -9.175 -9.360 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -3.957 -10.707 -8.965 1.00 0.00 H new ATOM 155 N CYS A 10 -1.849 -4.517 -4.518 1.00 0.00 N ATOM 156 CA CYS A 10 -0.649 -3.762 -4.173 1.00 0.00 C ATOM 157 C CYS A 10 0.390 -4.663 -3.511 1.00 0.00 C ATOM 158 O CYS A 10 1.406 -5.003 -4.117 1.00 0.00 O ATOM 159 CB CYS A 10 -1.005 -2.599 -3.242 1.00 0.00 C ATOM 160 SG CYS A 10 -0.360 -0.986 -3.791 1.00 0.00 S ATOM 0 H CYS A 10 -2.267 -5.025 -3.738 1.00 0.00 H new ATOM 0 HA CYS A 10 -0.221 -3.364 -5.093 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.090 -2.535 -3.156 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -0.618 -2.813 -2.246 1.00 0.00 H new ATOM 165 N ALA A 11 0.129 -5.043 -2.264 1.00 0.00 N ATOM 166 CA ALA A 11 1.043 -5.903 -1.521 1.00 0.00 C ATOM 167 C ALA A 11 0.585 -7.357 -1.563 1.00 0.00 C ATOM 168 O ALA A 11 -0.600 -7.639 -1.735 1.00 0.00 O ATOM 169 CB ALA A 11 1.161 -5.426 -0.082 1.00 0.00 C ATOM 0 H ALA A 11 -0.707 -4.769 -1.748 1.00 0.00 H new ATOM 0 HA ALA A 11 2.024 -5.845 -1.994 1.00 0.00 H new ATOM 0 HB1 ALA A 11 1.846 -6.076 0.462 1.00 0.00 H new ATOM 0 HB2 ALA A 11 1.542 -4.405 -0.067 1.00 0.00 H new ATOM 0 HB3 ALA A 11 0.180 -5.455 0.392 1.00 0.00 H new ATOM 175 N ALA A 12 1.533 -8.276 -1.406 1.00 0.00 N ATOM 176 CA ALA A 12 1.226 -9.700 -1.426 1.00 0.00 C ATOM 177 C ALA A 12 1.075 -10.253 -0.012 1.00 0.00 C ATOM 178 O ALA A 12 1.246 -11.451 0.217 1.00 0.00 O ATOM 179 CB ALA A 12 2.307 -10.461 -2.179 1.00 0.00 C ATOM 0 H ALA A 12 2.519 -8.059 -1.264 1.00 0.00 H new ATOM 0 HA ALA A 12 0.275 -9.833 -1.941 1.00 0.00 H new ATOM 0 HB1 ALA A 12 2.066 -11.524 -2.187 1.00 0.00 H new ATOM 0 HB2 ALA A 12 2.363 -10.094 -3.204 1.00 0.00 H new ATOM 0 HB3 ALA A 12 3.268 -10.311 -1.687 1.00 0.00 H new ATOM 185 N ALA A 13 0.755 -9.376 0.934 1.00 0.00 N ATOM 186 CA ALA A 13 0.581 -9.782 2.323 1.00 0.00 C ATOM 187 C ALA A 13 -0.012 -8.650 3.158 1.00 0.00 C ATOM 188 O ALA A 13 0.283 -8.522 4.346 1.00 0.00 O ATOM 189 CB ALA A 13 1.911 -10.231 2.911 1.00 0.00 C ATOM 0 H ALA A 13 0.611 -8.381 0.764 1.00 0.00 H new ATOM 0 HA ALA A 13 -0.117 -10.619 2.346 1.00 0.00 H new ATOM 0 HB1 ALA A 13 1.767 -10.532 3.949 1.00 0.00 H new ATOM 0 HB2 ALA A 13 2.295 -11.075 2.339 1.00 0.00 H new ATOM 0 HB3 ALA A 13 2.624 -9.408 2.867 1.00 0.00 H new ATOM 195 N ALA A 14 -0.851 -7.833 2.528 1.00 0.00 N ATOM 196 CA ALA A 14 -1.488 -6.711 3.211 1.00 0.00 C ATOM 197 C ALA A 14 -0.462 -5.849 3.942 1.00 0.00 C ATOM 198 O ALA A 14 -0.784 -5.191 4.932 1.00 0.00 O ATOM 199 CB ALA A 14 -2.541 -7.218 4.185 1.00 0.00 C ATOM 0 H ALA A 14 -1.106 -7.927 1.545 1.00 0.00 H new ATOM 0 HA ALA A 14 -1.970 -6.089 2.457 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -3.009 -6.372 4.688 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -3.299 -7.781 3.641 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -2.070 -7.865 4.925 1.00 0.00 H new ATOM 205 N ASN A 15 0.774 -5.857 3.450 1.00 0.00 N ATOM 206 CA ASN A 15 1.841 -5.076 4.059 1.00 0.00 C ATOM 207 C ASN A 15 1.763 -3.618 3.633 1.00 0.00 C ATOM 208 O ASN A 15 1.464 -3.307 2.480 1.00 0.00 O ATOM 209 CB ASN A 15 3.205 -5.660 3.689 1.00 0.00 C ATOM 210 CG ASN A 15 3.354 -5.887 2.197 1.00 0.00 C ATOM 211 OD1 ASN A 15 3.525 -4.942 1.428 1.00 0.00 O ATOM 212 ND2 ASN A 15 3.290 -7.147 1.782 1.00 0.00 N ATOM 0 H ASN A 15 1.059 -6.396 2.632 1.00 0.00 H new ATOM 0 HA ASN A 15 1.717 -5.122 5.141 1.00 0.00 H new ATOM 0 HB2 ASN A 15 3.990 -4.986 4.031 1.00 0.00 H new ATOM 0 HB3 ASN A 15 3.346 -6.605 4.213 1.00 0.00 H new ATOM 0 HD21 ASN A 15 3.384 -7.362 0.789 1.00 0.00 H new ATOM 0 HD22 ASN A 15 3.147 -7.899 2.456 1.00 0.00 H new ATOM 219 N VAL A 16 2.023 -2.731 4.582 1.00 0.00 N ATOM 220 CA VAL A 16 1.975 -1.301 4.334 1.00 0.00 C ATOM 221 C VAL A 16 3.374 -0.725 4.127 1.00 0.00 C ATOM 222 O VAL A 16 3.601 0.073 3.218 1.00 0.00 O ATOM 223 CB VAL A 16 1.267 -0.582 5.502 1.00 0.00 C ATOM 224 CG1 VAL A 16 2.242 -0.195 6.609 1.00 0.00 C ATOM 225 CG2 VAL A 16 0.506 0.635 5.001 1.00 0.00 C ATOM 0 H VAL A 16 2.271 -2.982 5.539 1.00 0.00 H new ATOM 0 HA VAL A 16 1.408 -1.137 3.418 1.00 0.00 H new ATOM 0 HB VAL A 16 0.554 -1.285 5.932 1.00 0.00 H new ATOM 0 HG11 VAL A 16 1.701 0.308 7.411 1.00 0.00 H new ATOM 0 HG12 VAL A 16 2.721 -1.092 7.002 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.001 0.476 6.207 1.00 0.00 H new ATOM 0 HG21 VAL A 16 0.014 1.127 5.840 1.00 0.00 H new ATOM 0 HG22 VAL A 16 1.201 1.330 4.529 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -0.243 0.322 4.274 1.00 0.00 H new ATOM 235 N ALA A 17 4.304 -1.139 4.981 1.00 0.00 N ATOM 236 CA ALA A 17 5.684 -0.669 4.901 1.00 0.00 C ATOM 237 C ALA A 17 6.236 -0.806 3.486 1.00 0.00 C ATOM 238 O ALA A 17 7.128 -0.061 3.081 1.00 0.00 O ATOM 239 CB ALA A 17 6.556 -1.433 5.885 1.00 0.00 C ATOM 0 H ALA A 17 4.128 -1.800 5.738 1.00 0.00 H new ATOM 0 HA ALA A 17 5.695 0.389 5.163 1.00 0.00 H new ATOM 0 HB1 ALA A 17 7.583 -1.074 5.816 1.00 0.00 H new ATOM 0 HB2 ALA A 17 6.184 -1.277 6.898 1.00 0.00 H new ATOM 0 HB3 ALA A 17 6.527 -2.496 5.647 1.00 0.00 H new ATOM 245 N ALA A 18 5.697 -1.764 2.738 1.00 0.00 N ATOM 246 CA ALA A 18 6.135 -1.998 1.368 1.00 0.00 C ATOM 247 C ALA A 18 5.177 -1.363 0.363 1.00 0.00 C ATOM 248 O ALA A 18 5.544 -1.121 -0.786 1.00 0.00 O ATOM 249 CB ALA A 18 6.264 -3.490 1.105 1.00 0.00 C ATOM 0 H ALA A 18 4.957 -2.389 3.058 1.00 0.00 H new ATOM 0 HA ALA A 18 7.111 -1.529 1.242 1.00 0.00 H new ATOM 0 HB1 ALA A 18 6.592 -3.651 0.078 1.00 0.00 H new ATOM 0 HB2 ALA A 18 6.995 -3.919 1.791 1.00 0.00 H new ATOM 0 HB3 ALA A 18 5.298 -3.971 1.257 1.00 0.00 H new ATOM 255 N HIS A 19 3.947 -1.100 0.798 1.00 0.00 N ATOM 256 CA HIS A 19 2.946 -0.498 -0.075 1.00 0.00 C ATOM 257 C HIS A 19 3.106 1.024 -0.125 1.00 0.00 C ATOM 258 O HIS A 19 3.225 1.610 -1.197 1.00 0.00 O ATOM 259 CB HIS A 19 1.530 -0.890 0.389 1.00 0.00 C ATOM 260 CG HIS A 19 0.588 0.268 0.546 1.00 0.00 C ATOM 261 ND1 HIS A 19 -0.245 0.672 -0.472 1.00 0.00 N ATOM 262 CD2 HIS A 19 0.412 1.089 1.610 1.00 0.00 C ATOM 263 CE1 HIS A 19 -0.893 1.721 -0.011 1.00 0.00 C ATOM 264 NE2 HIS A 19 -0.533 2.013 1.247 1.00 0.00 N ATOM 0 H HIS A 19 3.622 -1.294 1.745 1.00 0.00 H new ATOM 0 HA HIS A 19 3.095 -0.879 -1.085 1.00 0.00 H new ATOM 0 HB2 HIS A 19 1.107 -1.593 -0.329 1.00 0.00 H new ATOM 0 HB3 HIS A 19 1.605 -1.414 1.342 1.00 0.00 H new ATOM 0 HD2 HIS A 19 0.919 1.027 2.561 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -1.625 2.278 -0.577 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -0.893 2.775 1.822 1.00 0.00 H new ATOM 272 N THR A 20 3.100 1.662 1.042 1.00 0.00 N ATOM 273 CA THR A 20 3.233 3.117 1.124 1.00 0.00 C ATOM 274 C THR A 20 4.353 3.638 0.224 1.00 0.00 C ATOM 275 O THR A 20 4.315 4.783 -0.227 1.00 0.00 O ATOM 276 CB THR A 20 3.489 3.543 2.571 1.00 0.00 C ATOM 277 OG1 THR A 20 3.670 4.945 2.656 1.00 0.00 O ATOM 278 CG2 THR A 20 4.710 2.886 3.180 1.00 0.00 C ATOM 0 H THR A 20 3.005 1.196 1.945 1.00 0.00 H new ATOM 0 HA THR A 20 2.296 3.551 0.776 1.00 0.00 H new ATOM 0 HB THR A 20 2.607 3.224 3.127 1.00 0.00 H new ATOM 0 HG1 THR A 20 3.831 5.198 3.589 1.00 0.00 H new ATOM 0 HG21 THR A 20 4.835 3.231 4.206 1.00 0.00 H new ATOM 0 HG22 THR A 20 4.582 1.804 3.174 1.00 0.00 H new ATOM 0 HG23 THR A 20 5.593 3.150 2.599 1.00 0.00 H new ATOM 286 N THR A 21 5.349 2.796 -0.035 1.00 0.00 N ATOM 287 CA THR A 21 6.477 3.177 -0.881 1.00 0.00 C ATOM 288 C THR A 21 6.003 3.791 -2.198 1.00 0.00 C ATOM 289 O THR A 21 6.585 4.758 -2.690 1.00 0.00 O ATOM 290 CB THR A 21 7.358 1.957 -1.161 1.00 0.00 C ATOM 291 OG1 THR A 21 8.605 2.352 -1.705 1.00 0.00 O ATOM 292 CG2 THR A 21 6.732 0.965 -2.118 1.00 0.00 C ATOM 0 H THR A 21 5.399 1.844 0.329 1.00 0.00 H new ATOM 0 HA THR A 21 7.058 3.929 -0.348 1.00 0.00 H new ATOM 0 HB THR A 21 7.484 1.469 -0.194 1.00 0.00 H new ATOM 0 HG1 THR A 21 9.154 1.558 -1.875 1.00 0.00 H new ATOM 0 HG21 THR A 21 7.412 0.127 -2.270 1.00 0.00 H new ATOM 0 HG22 THR A 21 5.793 0.600 -1.701 1.00 0.00 H new ATOM 0 HG23 THR A 21 6.539 1.453 -3.073 1.00 0.00 H new ATOM 300 N HIS A 22 4.948 3.217 -2.764 1.00 0.00 N ATOM 301 CA HIS A 22 4.397 3.701 -4.029 1.00 0.00 C ATOM 302 C HIS A 22 3.117 4.492 -3.809 1.00 0.00 C ATOM 303 O HIS A 22 2.837 5.456 -4.520 1.00 0.00 O ATOM 304 CB HIS A 22 4.109 2.530 -4.973 1.00 0.00 C ATOM 305 CG HIS A 22 3.553 1.320 -4.283 1.00 0.00 C ATOM 306 ND1 HIS A 22 4.205 0.107 -4.268 1.00 0.00 N ATOM 307 CD2 HIS A 22 2.410 1.140 -3.569 1.00 0.00 C ATOM 308 CE1 HIS A 22 3.495 -0.765 -3.578 1.00 0.00 C ATOM 309 NE2 HIS A 22 2.403 -0.165 -3.142 1.00 0.00 N ATOM 0 H HIS A 22 4.455 2.416 -2.369 1.00 0.00 H new ATOM 0 HA HIS A 22 5.142 4.358 -4.478 1.00 0.00 H new ATOM 0 HB2 HIS A 22 3.404 2.857 -5.738 1.00 0.00 H new ATOM 0 HB3 HIS A 22 5.030 2.253 -5.486 1.00 0.00 H new ATOM 0 HD2 HIS A 22 1.651 1.883 -3.374 1.00 0.00 H new ATOM 0 HE1 HIS A 22 3.762 -1.796 -3.400 1.00 0.00 H new ATOM 0 HE2 HIS A 22 1.672 -0.600 -2.579 1.00 0.00 H new ATOM 318 N CYS A 23 2.336 4.063 -2.831 1.00 0.00 N ATOM 319 CA CYS A 23 1.078 4.705 -2.517 1.00 0.00 C ATOM 320 C CYS A 23 1.277 5.876 -1.560 1.00 0.00 C ATOM 321 O CYS A 23 2.079 5.801 -0.629 1.00 0.00 O ATOM 322 CB CYS A 23 0.142 3.674 -1.905 1.00 0.00 C ATOM 323 SG CYS A 23 -0.872 2.765 -3.117 1.00 0.00 S ATOM 0 H CYS A 23 2.558 3.264 -2.237 1.00 0.00 H new ATOM 0 HA CYS A 23 0.644 5.104 -3.434 1.00 0.00 H new ATOM 0 HB2 CYS A 23 0.733 2.958 -1.334 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -0.520 4.176 -1.199 1.00 0.00 H new ATOM 328 N PHE A 24 0.542 6.958 -1.798 1.00 0.00 N ATOM 329 CA PHE A 24 0.635 8.147 -0.958 1.00 0.00 C ATOM 330 C PHE A 24 -0.645 8.347 -0.153 1.00 0.00 C ATOM 331 O PHE A 24 -1.032 9.476 0.146 1.00 0.00 O ATOM 332 CB PHE A 24 0.910 9.383 -1.815 1.00 0.00 C ATOM 333 CG PHE A 24 0.068 9.452 -3.058 1.00 0.00 C ATOM 334 CD1 PHE A 24 -1.311 9.557 -2.972 1.00 0.00 C ATOM 335 CD2 PHE A 24 0.656 9.412 -4.312 1.00 0.00 C ATOM 336 CE1 PHE A 24 -2.087 9.621 -4.113 1.00 0.00 C ATOM 337 CE2 PHE A 24 -0.115 9.475 -5.457 1.00 0.00 C ATOM 338 CZ PHE A 24 -1.489 9.579 -5.357 1.00 0.00 C ATOM 0 H PHE A 24 -0.125 7.036 -2.566 1.00 0.00 H new ATOM 0 HA PHE A 24 1.462 8.005 -0.262 1.00 0.00 H new ATOM 0 HB2 PHE A 24 0.733 10.277 -1.216 1.00 0.00 H new ATOM 0 HB3 PHE A 24 1.963 9.392 -2.098 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -1.784 9.589 -2.002 1.00 0.00 H new ATOM 0 HD2 PHE A 24 1.730 9.331 -4.396 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -3.161 9.704 -4.032 1.00 0.00 H new ATOM 0 HE2 PHE A 24 0.356 9.443 -6.428 1.00 0.00 H new ATOM 0 HZ PHE A 24 -2.094 9.627 -6.250 1.00 0.00 H new ATOM 348 N LYS A 25 -1.299 7.242 0.193 1.00 0.00 N ATOM 349 CA LYS A 25 -2.536 7.295 0.963 1.00 0.00 C ATOM 350 C LYS A 25 -3.615 8.063 0.206 1.00 0.00 C ATOM 351 O LYS A 25 -4.538 8.588 0.864 1.00 0.00 O ATOM 352 CB LYS A 25 -2.288 7.950 2.323 1.00 0.00 C ATOM 353 CG LYS A 25 -1.260 7.219 3.171 1.00 0.00 C ATOM 354 CD LYS A 25 -0.678 8.126 4.244 1.00 0.00 C ATOM 355 CE LYS A 25 -0.454 7.374 5.546 1.00 0.00 C ATOM 356 NZ LYS A 25 0.911 6.783 5.619 1.00 0.00 N ATOM 357 OXT LYS A 25 -3.527 8.133 -1.038 1.00 1.00 O ATOM 0 H LYS A 25 -0.992 6.299 -0.048 1.00 0.00 H new ATOM 0 HA LYS A 25 -2.882 6.273 1.117 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -1.955 8.976 2.168 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -3.229 8.000 2.870 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -1.724 6.351 3.639 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -0.458 6.847 2.533 1.00 0.00 H new ATOM 0 HD2 LYS A 25 0.267 8.543 3.896 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -1.352 8.965 4.418 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -0.601 8.052 6.387 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -1.198 6.583 5.641 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 1.023 6.279 6.522 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 1.043 6.117 4.832 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 1.621 7.540 5.555 1.00 0.00 H new TER 371 LYS A 25 HETATM 372 ZN ZN A 26 -1.085 0.615 -2.304 1.00 1.00 ZN