USER MOD reduce.3.24.130724 H: found=0, std=0, add=184, rem=0, adj=6 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+ -112:sc= 0.0734 (180deg=0) 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= -1.82 K(o=-1.8,f=-6.7!) 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= -9.05! C(o=-9.1!,f=-11!) USER MOD Single : A 25 LYS NZ :NH3+ 165:sc= 0 (180deg=-0.321) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -0.428 3.645 5.169 1.00 0.00 N ATOM 2 CA ALA A 1 -1.429 2.617 5.552 1.00 0.00 C ATOM 3 C ALA A 1 -2.038 1.959 4.320 1.00 0.00 C ATOM 4 O ALA A 1 -1.989 2.511 3.221 1.00 0.00 O ATOM 5 CB ALA A 1 -2.520 3.239 6.411 1.00 0.00 C ATOM 0 H1 ALA A 1 0.522 3.326 5.448 1.00 0.00 H new ATOM 0 H2 ALA A 1 -0.456 3.790 4.140 1.00 0.00 H new ATOM 0 H3 ALA A 1 -0.648 4.540 5.651 1.00 0.00 H new ATOM 0 HA ALA A 1 -0.919 1.846 6.130 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -3.247 2.475 6.685 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -2.077 3.659 7.314 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -3.018 4.030 5.850 1.00 0.00 H new ATOM 13 N VAL A 2 -2.614 0.776 4.510 1.00 0.00 N ATOM 14 CA VAL A 2 -3.234 0.044 3.413 1.00 0.00 C ATOM 15 C VAL A 2 -4.732 0.328 3.337 1.00 0.00 C ATOM 16 O VAL A 2 -5.345 0.191 2.278 1.00 0.00 O ATOM 17 CB VAL A 2 -3.012 -1.477 3.554 1.00 0.00 C ATOM 18 CG1 VAL A 2 -3.630 -1.994 4.846 1.00 0.00 C ATOM 19 CG2 VAL A 2 -3.576 -2.217 2.348 1.00 0.00 C ATOM 0 H VAL A 2 -2.664 0.305 5.413 1.00 0.00 H new ATOM 0 HA VAL A 2 -2.758 0.387 2.495 1.00 0.00 H new ATOM 0 HB VAL A 2 -1.939 -1.664 3.594 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -3.462 -3.068 4.925 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -3.170 -1.491 5.696 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -4.701 -1.794 4.842 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -3.409 -3.288 2.467 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -4.646 -2.023 2.270 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -3.077 -1.871 1.443 1.00 0.00 H new ATOM 29 N TYR A 3 -5.317 0.727 4.464 1.00 0.00 N ATOM 30 CA TYR A 3 -6.742 1.032 4.520 1.00 0.00 C ATOM 31 C TYR A 3 -7.113 2.080 3.474 1.00 0.00 C ATOM 32 O TYR A 3 -8.220 2.070 2.935 1.00 0.00 O ATOM 33 CB TYR A 3 -7.126 1.526 5.916 1.00 0.00 C ATOM 34 CG TYR A 3 -7.865 0.496 6.741 1.00 0.00 C ATOM 35 CD1 TYR A 3 -9.246 0.379 6.665 1.00 0.00 C ATOM 36 CD2 TYR A 3 -7.179 -0.357 7.596 1.00 0.00 C ATOM 37 CE1 TYR A 3 -9.924 -0.561 7.418 1.00 0.00 C ATOM 38 CE2 TYR A 3 -7.850 -1.299 8.352 1.00 0.00 C ATOM 39 CZ TYR A 3 -9.222 -1.397 8.260 1.00 0.00 C ATOM 40 OH TYR A 3 -9.894 -2.333 9.011 1.00 0.00 O ATOM 0 H TYR A 3 -4.825 0.846 5.350 1.00 0.00 H new ATOM 0 HA TYR A 3 -7.294 0.117 4.304 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -6.223 1.825 6.448 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -7.748 2.416 5.819 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -9.799 1.033 6.007 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -6.104 -0.283 7.671 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -10.999 -0.640 7.347 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -7.302 -1.955 9.012 1.00 0.00 H new ATOM 0 HH TYR A 3 -9.253 -2.842 9.550 1.00 0.00 H new ATOM 50 N TYR A 4 -6.179 2.982 3.192 1.00 0.00 N ATOM 51 CA TYR A 4 -6.403 4.035 2.210 1.00 0.00 C ATOM 52 C TYR A 4 -5.719 3.701 0.887 1.00 0.00 C ATOM 53 O TYR A 4 -5.394 4.593 0.103 1.00 0.00 O ATOM 54 CB TYR A 4 -5.887 5.372 2.741 1.00 0.00 C ATOM 55 CG TYR A 4 -6.696 5.920 3.895 1.00 0.00 C ATOM 56 CD1 TYR A 4 -7.895 6.587 3.674 1.00 0.00 C ATOM 57 CD2 TYR A 4 -6.260 5.772 5.205 1.00 0.00 C ATOM 58 CE1 TYR A 4 -8.637 7.089 4.726 1.00 0.00 C ATOM 59 CE2 TYR A 4 -6.996 6.270 6.263 1.00 0.00 C ATOM 60 CZ TYR A 4 -8.183 6.928 6.018 1.00 0.00 C ATOM 61 OH TYR A 4 -8.920 7.426 7.069 1.00 0.00 O ATOM 0 H TYR A 4 -5.258 3.004 3.631 1.00 0.00 H new ATOM 0 HA TYR A 4 -7.476 4.111 2.033 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -4.852 5.251 3.060 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -5.888 6.100 1.930 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -8.253 6.715 2.663 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -5.330 5.259 5.400 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -9.567 7.604 4.537 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -6.644 6.145 7.276 1.00 0.00 H new ATOM 0 HH TYR A 4 -8.462 7.228 7.913 1.00 0.00 H new ATOM 71 N CYS A 5 -5.505 2.411 0.644 1.00 0.00 N ATOM 72 CA CYS A 5 -4.860 1.960 -0.584 1.00 0.00 C ATOM 73 C CYS A 5 -5.872 1.880 -1.724 1.00 0.00 C ATOM 74 O CYS A 5 -6.659 0.937 -1.805 1.00 0.00 O ATOM 75 CB CYS A 5 -4.199 0.595 -0.362 1.00 0.00 C ATOM 76 SG CYS A 5 -3.576 -0.199 -1.883 1.00 0.00 S ATOM 0 H CYS A 5 -5.769 1.660 1.282 1.00 0.00 H new ATOM 0 HA CYS A 5 -4.091 2.683 -0.858 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.370 0.716 0.336 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.920 -0.071 0.112 1.00 0.00 H new ATOM 81 N ILE A 6 -5.844 2.877 -2.604 1.00 0.00 N ATOM 82 CA ILE A 6 -6.757 2.920 -3.740 1.00 0.00 C ATOM 83 C ILE A 6 -6.330 1.950 -4.841 1.00 0.00 C ATOM 84 O ILE A 6 -7.031 1.789 -5.840 1.00 0.00 O ATOM 85 CB ILE A 6 -6.849 4.339 -4.332 1.00 0.00 C ATOM 86 CG1 ILE A 6 -5.455 4.858 -4.689 1.00 0.00 C ATOM 87 CG2 ILE A 6 -7.536 5.279 -3.352 1.00 0.00 C ATOM 88 CD1 ILE A 6 -5.439 5.763 -5.901 1.00 0.00 C ATOM 0 H ILE A 6 -5.199 3.665 -2.551 1.00 0.00 H new ATOM 0 HA ILE A 6 -7.736 2.623 -3.363 1.00 0.00 H new ATOM 0 HB ILE A 6 -7.445 4.298 -5.244 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -5.049 5.400 -3.835 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -4.796 4.009 -4.871 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -7.593 6.278 -3.785 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -8.542 4.916 -3.144 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -6.965 5.318 -2.424 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -4.418 6.093 -6.095 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -5.815 5.218 -6.767 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -6.072 6.631 -5.715 1.00 0.00 H new ATOM 100 N LEU A 7 -5.178 1.309 -4.657 1.00 0.00 N ATOM 101 CA LEU A 7 -4.666 0.360 -5.638 1.00 0.00 C ATOM 102 C LEU A 7 -4.826 -1.076 -5.141 1.00 0.00 C ATOM 103 O LEU A 7 -3.956 -1.597 -4.441 1.00 0.00 O ATOM 104 CB LEU A 7 -3.192 0.648 -5.932 1.00 0.00 C ATOM 105 CG LEU A 7 -2.648 0.017 -7.215 1.00 0.00 C ATOM 106 CD1 LEU A 7 -1.269 0.570 -7.538 1.00 0.00 C ATOM 107 CD2 LEU A 7 -2.597 -1.498 -7.084 1.00 0.00 C ATOM 0 H LEU A 7 -4.583 1.431 -3.838 1.00 0.00 H new ATOM 0 HA LEU A 7 -5.243 0.475 -6.555 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -3.054 1.728 -5.990 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -2.595 0.295 -5.091 1.00 0.00 H new ATOM 0 HG LEU A 7 -3.321 0.270 -8.035 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -0.898 0.110 -8.454 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -1.333 1.650 -7.674 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -0.587 0.348 -6.718 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -2.208 -1.930 -8.006 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -1.946 -1.770 -6.253 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -3.601 -1.881 -6.899 1.00 0.00 H new ATOM 119 N PRO A 8 -5.942 -1.738 -5.494 1.00 0.00 N ATOM 120 CA PRO A 8 -6.207 -3.118 -5.076 1.00 0.00 C ATOM 121 C PRO A 8 -5.410 -4.138 -5.887 1.00 0.00 C ATOM 122 O PRO A 8 -5.975 -5.073 -6.454 1.00 0.00 O ATOM 123 CB PRO A 8 -7.702 -3.275 -5.342 1.00 0.00 C ATOM 124 CG PRO A 8 -7.975 -2.360 -6.485 1.00 0.00 C ATOM 125 CD PRO A 8 -7.035 -1.194 -6.324 1.00 0.00 C ATOM 0 HA PRO A 8 -5.918 -3.297 -4.040 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -7.955 -4.306 -5.590 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -8.292 -3.003 -4.466 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -7.809 -2.865 -7.436 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -9.013 -2.027 -6.478 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -6.668 -0.839 -7.287 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -7.524 -0.349 -5.839 1.00 0.00 H new ATOM 133 N LYS A 9 -4.094 -3.951 -5.937 1.00 0.00 N ATOM 134 CA LYS A 9 -3.215 -4.854 -6.677 1.00 0.00 C ATOM 135 C LYS A 9 -1.777 -4.346 -6.651 1.00 0.00 C ATOM 136 O LYS A 9 -1.061 -4.426 -7.650 1.00 0.00 O ATOM 137 CB LYS A 9 -3.692 -5.000 -8.126 1.00 0.00 C ATOM 138 CG LYS A 9 -3.765 -6.443 -8.599 1.00 0.00 C ATOM 139 CD LYS A 9 -4.369 -6.543 -9.990 1.00 0.00 C ATOM 140 CE LYS A 9 -4.039 -7.874 -10.647 1.00 0.00 C ATOM 141 NZ LYS A 9 -2.724 -7.839 -11.344 1.00 0.00 N ATOM 0 H LYS A 9 -3.611 -3.181 -5.473 1.00 0.00 H new ATOM 0 HA LYS A 9 -3.249 -5.831 -6.195 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -4.677 -4.544 -8.223 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -3.018 -4.446 -8.779 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -2.765 -6.877 -8.603 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -4.363 -7.027 -7.899 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -5.451 -6.425 -9.927 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -3.995 -5.728 -10.609 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -4.028 -8.659 -9.891 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -4.822 -8.130 -11.361 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -2.537 -8.765 -11.778 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -2.742 -7.107 -12.083 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -1.973 -7.620 -10.658 1.00 0.00 H new ATOM 155 N CYS A 10 -1.360 -3.822 -5.503 1.00 0.00 N ATOM 156 CA CYS A 10 -0.008 -3.299 -5.347 1.00 0.00 C ATOM 157 C CYS A 10 0.875 -4.286 -4.589 1.00 0.00 C ATOM 158 O CYS A 10 2.041 -4.482 -4.933 1.00 0.00 O ATOM 159 CB CYS A 10 -0.040 -1.956 -4.615 1.00 0.00 C ATOM 160 SG CYS A 10 -0.599 -2.063 -2.883 1.00 0.00 S ATOM 0 H CYS A 10 -1.939 -3.748 -4.667 1.00 0.00 H new ATOM 0 HA CYS A 10 0.415 -3.153 -6.341 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.958 -1.519 -4.637 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -0.697 -1.275 -5.156 1.00 0.00 H new ATOM 165 N ALA A 11 0.312 -4.903 -3.556 1.00 0.00 N ATOM 166 CA ALA A 11 1.049 -5.869 -2.749 1.00 0.00 C ATOM 167 C ALA A 11 0.284 -7.183 -2.632 1.00 0.00 C ATOM 168 O ALA A 11 -0.760 -7.364 -3.260 1.00 0.00 O ATOM 169 CB ALA A 11 1.330 -5.295 -1.369 1.00 0.00 C ATOM 0 H ALA A 11 -0.652 -4.752 -3.258 1.00 0.00 H new ATOM 0 HA ALA A 11 1.997 -6.074 -3.246 1.00 0.00 H new ATOM 0 HB1 ALA A 11 1.881 -6.026 -0.776 1.00 0.00 H new ATOM 0 HB2 ALA A 11 1.923 -4.386 -1.467 1.00 0.00 H new ATOM 0 HB3 ALA A 11 0.388 -5.062 -0.873 1.00 0.00 H new ATOM 175 N ALA A 12 0.810 -8.098 -1.824 1.00 0.00 N ATOM 176 CA ALA A 12 0.177 -9.395 -1.624 1.00 0.00 C ATOM 177 C ALA A 12 0.613 -10.023 -0.305 1.00 0.00 C ATOM 178 O ALA A 12 0.679 -11.245 -0.180 1.00 0.00 O ATOM 179 CB ALA A 12 0.500 -10.323 -2.785 1.00 0.00 C ATOM 0 H ALA A 12 1.673 -7.964 -1.297 1.00 0.00 H new ATOM 0 HA ALA A 12 -0.902 -9.243 -1.583 1.00 0.00 H new ATOM 0 HB1 ALA A 12 0.021 -11.289 -2.623 1.00 0.00 H new ATOM 0 HB2 ALA A 12 0.132 -9.886 -3.713 1.00 0.00 H new ATOM 0 HB3 ALA A 12 1.579 -10.460 -2.852 1.00 0.00 H new ATOM 185 N ALA A 13 0.909 -9.178 0.678 1.00 0.00 N ATOM 186 CA ALA A 13 1.338 -9.652 1.989 1.00 0.00 C ATOM 187 C ALA A 13 0.755 -8.791 3.107 1.00 0.00 C ATOM 188 O ALA A 13 1.291 -8.752 4.214 1.00 0.00 O ATOM 189 CB ALA A 13 2.856 -9.668 2.072 1.00 0.00 C ATOM 0 H ALA A 13 0.860 -8.163 0.592 1.00 0.00 H new ATOM 0 HA ALA A 13 0.965 -10.668 2.119 1.00 0.00 H new ATOM 0 HB1 ALA A 13 3.163 -10.024 3.056 1.00 0.00 H new ATOM 0 HB2 ALA A 13 3.255 -10.332 1.305 1.00 0.00 H new ATOM 0 HB3 ALA A 13 3.240 -8.660 1.915 1.00 0.00 H new ATOM 195 N ALA A 14 -0.346 -8.104 2.811 1.00 0.00 N ATOM 196 CA ALA A 14 -1.000 -7.246 3.794 1.00 0.00 C ATOM 197 C ALA A 14 -0.021 -6.243 4.398 1.00 0.00 C ATOM 198 O ALA A 14 -0.193 -5.800 5.533 1.00 0.00 O ATOM 199 CB ALA A 14 -1.635 -8.089 4.890 1.00 0.00 C ATOM 0 H ALA A 14 -0.803 -8.125 1.899 1.00 0.00 H new ATOM 0 HA ALA A 14 -1.780 -6.684 3.281 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -2.119 -7.436 5.616 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -2.376 -8.757 4.452 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -0.865 -8.678 5.388 1.00 0.00 H new ATOM 205 N ASN A 15 1.006 -5.888 3.631 1.00 0.00 N ATOM 206 CA ASN A 15 2.010 -4.938 4.094 1.00 0.00 C ATOM 207 C ASN A 15 1.517 -3.508 3.940 1.00 0.00 C ATOM 208 O ASN A 15 0.976 -3.126 2.903 1.00 0.00 O ATOM 209 CB ASN A 15 3.320 -5.130 3.327 1.00 0.00 C ATOM 210 CG ASN A 15 3.112 -5.194 1.828 1.00 0.00 C ATOM 211 OD1 ASN A 15 2.210 -4.557 1.285 1.00 0.00 O ATOM 212 ND2 ASN A 15 3.950 -5.969 1.147 1.00 0.00 N ATOM 0 H ASN A 15 1.164 -6.244 2.688 1.00 0.00 H new ATOM 0 HA ASN A 15 2.190 -5.126 5.152 1.00 0.00 H new ATOM 0 HB2 ASN A 15 3.998 -4.309 3.562 1.00 0.00 H new ATOM 0 HB3 ASN A 15 3.802 -6.048 3.663 1.00 0.00 H new ATOM 0 HD21 ASN A 15 3.859 -6.053 0.135 1.00 0.00 H new ATOM 0 HD22 ASN A 15 4.684 -6.480 1.637 1.00 0.00 H new ATOM 219 N VAL A 16 1.706 -2.728 4.993 1.00 0.00 N ATOM 220 CA VAL A 16 1.286 -1.339 5.013 1.00 0.00 C ATOM 221 C VAL A 16 2.466 -0.407 4.745 1.00 0.00 C ATOM 222 O VAL A 16 2.491 0.307 3.743 1.00 0.00 O ATOM 223 CB VAL A 16 0.633 -1.006 6.373 1.00 0.00 C ATOM 224 CG1 VAL A 16 0.965 0.408 6.836 1.00 0.00 C ATOM 225 CG2 VAL A 16 -0.873 -1.205 6.300 1.00 0.00 C ATOM 0 H VAL A 16 2.154 -3.041 5.855 1.00 0.00 H new ATOM 0 HA VAL A 16 0.553 -1.188 4.221 1.00 0.00 H new ATOM 0 HB VAL A 16 1.047 -1.693 7.111 1.00 0.00 H new ATOM 0 HG11 VAL A 16 0.485 0.599 7.796 1.00 0.00 H new ATOM 0 HG12 VAL A 16 2.045 0.512 6.943 1.00 0.00 H new ATOM 0 HG13 VAL A 16 0.603 1.126 6.100 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -1.319 -0.966 7.266 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -1.290 -0.549 5.536 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -1.091 -2.242 6.046 1.00 0.00 H new ATOM 235 N ALA A 17 3.442 -0.420 5.648 1.00 0.00 N ATOM 236 CA ALA A 17 4.625 0.421 5.511 1.00 0.00 C ATOM 237 C ALA A 17 5.323 0.174 4.177 1.00 0.00 C ATOM 238 O ALA A 17 5.962 1.069 3.623 1.00 0.00 O ATOM 239 CB ALA A 17 5.585 0.174 6.664 1.00 0.00 C ATOM 0 H ALA A 17 3.436 -1.005 6.484 1.00 0.00 H new ATOM 0 HA ALA A 17 4.304 1.462 5.537 1.00 0.00 H new ATOM 0 HB1 ALA A 17 6.464 0.809 6.548 1.00 0.00 H new ATOM 0 HB2 ALA A 17 5.090 0.408 7.606 1.00 0.00 H new ATOM 0 HB3 ALA A 17 5.891 -0.872 6.665 1.00 0.00 H new ATOM 245 N ALA A 18 5.192 -1.046 3.666 1.00 0.00 N ATOM 246 CA ALA A 18 5.809 -1.412 2.396 1.00 0.00 C ATOM 247 C ALA A 18 4.888 -1.100 1.217 1.00 0.00 C ATOM 248 O ALA A 18 5.305 -1.171 0.062 1.00 0.00 O ATOM 249 CB ALA A 18 6.183 -2.887 2.401 1.00 0.00 C ATOM 0 H ALA A 18 4.665 -1.797 4.111 1.00 0.00 H new ATOM 0 HA ALA A 18 6.714 -0.816 2.277 1.00 0.00 H new ATOM 0 HB1 ALA A 18 6.643 -3.149 1.448 1.00 0.00 H new ATOM 0 HB2 ALA A 18 6.888 -3.081 3.209 1.00 0.00 H new ATOM 0 HB3 ALA A 18 5.287 -3.489 2.549 1.00 0.00 H new ATOM 255 N HIS A 19 3.636 -0.755 1.512 1.00 0.00 N ATOM 256 CA HIS A 19 2.670 -0.438 0.467 1.00 0.00 C ATOM 257 C HIS A 19 2.840 1.008 -0.010 1.00 0.00 C ATOM 258 O HIS A 19 2.983 1.264 -1.202 1.00 0.00 O ATOM 259 CB HIS A 19 1.236 -0.683 0.976 1.00 0.00 C ATOM 260 CG HIS A 19 0.301 0.473 0.774 1.00 0.00 C ATOM 261 ND1 HIS A 19 -0.501 0.575 -0.339 1.00 0.00 N ATOM 262 CD2 HIS A 19 0.112 1.567 1.553 1.00 0.00 C ATOM 263 CE1 HIS A 19 -1.145 1.717 -0.217 1.00 0.00 C ATOM 264 NE2 HIS A 19 -0.810 2.354 0.914 1.00 0.00 N ATOM 0 H HIS A 19 3.270 -0.689 2.462 1.00 0.00 H new ATOM 0 HA HIS A 19 2.851 -1.094 -0.384 1.00 0.00 H new ATOM 0 HB2 HIS A 19 0.828 -1.558 0.469 1.00 0.00 H new ATOM 0 HB3 HIS A 19 1.276 -0.921 2.039 1.00 0.00 H new ATOM 0 HD2 HIS A 19 0.595 1.777 2.496 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -1.855 2.094 -0.938 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -1.172 3.251 1.237 1.00 0.00 H new ATOM 272 N THR A 20 2.818 1.950 0.927 1.00 0.00 N ATOM 273 CA THR A 20 2.961 3.368 0.594 1.00 0.00 C ATOM 274 C THR A 20 4.112 3.611 -0.382 1.00 0.00 C ATOM 275 O THR A 20 4.102 4.585 -1.135 1.00 0.00 O ATOM 276 CB THR A 20 3.177 4.189 1.866 1.00 0.00 C ATOM 277 OG1 THR A 20 3.404 5.551 1.551 1.00 0.00 O ATOM 278 CG2 THR A 20 4.347 3.709 2.698 1.00 0.00 C ATOM 0 H THR A 20 2.703 1.760 1.923 1.00 0.00 H new ATOM 0 HA THR A 20 2.039 3.684 0.107 1.00 0.00 H new ATOM 0 HB THR A 20 2.264 4.065 2.448 1.00 0.00 H new ATOM 0 HG1 THR A 20 3.538 6.060 2.378 1.00 0.00 H new ATOM 0 HG21 THR A 20 4.444 4.335 3.585 1.00 0.00 H new ATOM 0 HG22 THR A 20 4.179 2.675 3.000 1.00 0.00 H new ATOM 0 HG23 THR A 20 5.262 3.771 2.109 1.00 0.00 H new ATOM 286 N THR A 21 5.103 2.724 -0.365 1.00 0.00 N ATOM 287 CA THR A 21 6.260 2.849 -1.249 1.00 0.00 C ATOM 288 C THR A 21 5.832 3.050 -2.703 1.00 0.00 C ATOM 289 O THR A 21 6.436 3.833 -3.434 1.00 0.00 O ATOM 290 CB THR A 21 7.148 1.607 -1.132 1.00 0.00 C ATOM 291 OG1 THR A 21 8.421 1.844 -1.704 1.00 0.00 O ATOM 292 CG2 THR A 21 6.565 0.380 -1.804 1.00 0.00 C ATOM 0 H THR A 21 5.129 1.911 0.250 1.00 0.00 H new ATOM 0 HA THR A 21 6.825 3.728 -0.939 1.00 0.00 H new ATOM 0 HB THR A 21 7.224 1.411 -0.062 1.00 0.00 H new ATOM 0 HG1 THR A 21 8.973 1.039 -1.618 1.00 0.00 H new ATOM 0 HG21 THR A 21 7.247 -0.461 -1.681 1.00 0.00 H new ATOM 0 HG22 THR A 21 5.605 0.138 -1.349 1.00 0.00 H new ATOM 0 HG23 THR A 21 6.423 0.580 -2.866 1.00 0.00 H new ATOM 300 N HIS A 22 4.792 2.332 -3.112 1.00 0.00 N ATOM 301 CA HIS A 22 4.286 2.427 -4.481 1.00 0.00 C ATOM 302 C HIS A 22 3.005 3.243 -4.539 1.00 0.00 C ATOM 303 O HIS A 22 2.739 3.937 -5.521 1.00 0.00 O ATOM 304 CB HIS A 22 4.023 1.032 -5.055 1.00 0.00 C ATOM 305 CG HIS A 22 3.411 0.076 -4.074 1.00 0.00 C ATOM 306 ND1 HIS A 22 4.008 -1.116 -3.726 1.00 0.00 N ATOM 307 CD2 HIS A 22 2.258 0.140 -3.358 1.00 0.00 C ATOM 308 CE1 HIS A 22 3.253 -1.743 -2.842 1.00 0.00 C ATOM 309 NE2 HIS A 22 2.187 -1.004 -2.600 1.00 0.00 N ATOM 0 H HIS A 22 4.282 1.678 -2.518 1.00 0.00 H new ATOM 0 HA HIS A 22 5.049 2.928 -5.077 1.00 0.00 H new ATOM 0 HB2 HIS A 22 3.363 1.123 -5.918 1.00 0.00 H new ATOM 0 HB3 HIS A 22 4.963 0.615 -5.415 1.00 0.00 H new ATOM 0 HD2 HIS A 22 1.533 0.940 -3.380 1.00 0.00 H new ATOM 0 HE1 HIS A 22 3.472 -2.700 -2.392 1.00 0.00 H new ATOM 0 HE2 HIS A 22 1.433 -1.243 -1.956 1.00 0.00 H new ATOM 318 N CYS A 23 2.210 3.141 -3.488 1.00 0.00 N ATOM 319 CA CYS A 23 0.948 3.843 -3.409 1.00 0.00 C ATOM 320 C CYS A 23 1.127 5.232 -2.803 1.00 0.00 C ATOM 321 O CYS A 23 2.231 5.613 -2.416 1.00 0.00 O ATOM 322 CB CYS A 23 -0.015 3.018 -2.567 1.00 0.00 C ATOM 323 SG CYS A 23 -0.971 1.785 -3.513 1.00 0.00 S ATOM 0 H CYS A 23 2.423 2.570 -2.670 1.00 0.00 H new ATOM 0 HA CYS A 23 0.547 3.974 -4.414 1.00 0.00 H new ATOM 0 HB2 CYS A 23 0.549 2.504 -1.789 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -0.709 3.692 -2.065 1.00 0.00 H new ATOM 328 N PHE A 24 0.033 5.984 -2.726 1.00 0.00 N ATOM 329 CA PHE A 24 0.070 7.331 -2.168 1.00 0.00 C ATOM 330 C PHE A 24 -1.251 7.675 -1.488 1.00 0.00 C ATOM 331 O PHE A 24 -1.718 8.812 -1.554 1.00 0.00 O ATOM 332 CB PHE A 24 0.373 8.351 -3.266 1.00 0.00 C ATOM 333 CG PHE A 24 -0.588 8.294 -4.420 1.00 0.00 C ATOM 334 CD1 PHE A 24 -0.367 7.428 -5.479 1.00 0.00 C ATOM 335 CD2 PHE A 24 -1.711 9.104 -4.444 1.00 0.00 C ATOM 336 CE1 PHE A 24 -1.249 7.373 -6.542 1.00 0.00 C ATOM 337 CE2 PHE A 24 -2.596 9.054 -5.504 1.00 0.00 C ATOM 338 CZ PHE A 24 -2.365 8.187 -6.554 1.00 0.00 C ATOM 0 H PHE A 24 -0.889 5.684 -3.043 1.00 0.00 H new ATOM 0 HA PHE A 24 0.862 7.366 -1.420 1.00 0.00 H new ATOM 0 HB2 PHE A 24 0.353 9.352 -2.836 1.00 0.00 H new ATOM 0 HB3 PHE A 24 1.384 8.184 -3.637 1.00 0.00 H new ATOM 0 HD1 PHE A 24 0.504 6.789 -5.474 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -1.897 9.783 -3.625 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -1.066 6.695 -7.362 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -3.467 9.692 -5.511 1.00 0.00 H new ATOM 0 HZ PHE A 24 -3.056 8.146 -7.383 1.00 0.00 H new ATOM 348 N LYS A 25 -1.849 6.685 -0.832 1.00 0.00 N ATOM 349 CA LYS A 25 -3.117 6.884 -0.139 1.00 0.00 C ATOM 350 C LYS A 25 -4.210 7.303 -1.116 1.00 0.00 C ATOM 351 O LYS A 25 -3.890 7.523 -2.303 1.00 0.00 O ATOM 352 CB LYS A 25 -2.962 7.941 0.956 1.00 0.00 C ATOM 353 CG LYS A 25 -3.950 7.781 2.099 1.00 0.00 C ATOM 354 CD LYS A 25 -3.785 8.878 3.138 1.00 0.00 C ATOM 355 CE LYS A 25 -2.956 8.403 4.320 1.00 0.00 C ATOM 356 NZ LYS A 25 -1.500 8.390 4.009 1.00 0.00 N ATOM 357 OXT LYS A 25 -5.378 7.407 -0.685 1.00 1.00 O ATOM 0 H LYS A 25 -1.476 5.738 -0.766 1.00 0.00 H new ATOM 0 HA LYS A 25 -3.407 5.938 0.318 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -1.948 7.894 1.354 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -3.086 8.930 0.515 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -4.967 7.800 1.707 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -3.808 6.808 2.570 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -3.307 9.745 2.681 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -4.766 9.202 3.486 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -3.138 9.053 5.176 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -3.275 7.401 4.607 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -0.957 8.310 4.892 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -1.283 7.579 3.395 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -1.241 9.272 3.522 1.00 0.00 H new TER 371 LYS A 25 HETATM 372 ZN ZN A 26 -1.290 -0.008 -2.096 1.00 1.00 ZN