USER MOD reduce.3.24.130724 H: found=0, std=0, add=184, rem=0, adj=4 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+ 180:sc= 0 (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= -3.01 K(o=-3,f=-4!) 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= -8.56! C(o=-8.6!,f=-10!) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -2.196 3.983 6.287 1.00 0.00 N ATOM 2 CA ALA A 1 -1.640 2.643 6.608 1.00 0.00 C ATOM 3 C ALA A 1 -2.473 1.537 5.971 1.00 0.00 C ATOM 4 O ALA A 1 -3.316 0.926 6.627 1.00 0.00 O ATOM 5 CB ALA A 1 -1.570 2.451 8.116 1.00 0.00 C ATOM 0 H1 ALA A 1 -1.610 4.718 6.733 1.00 0.00 H new ATOM 0 H2 ALA A 1 -2.198 4.120 5.256 1.00 0.00 H new ATOM 0 H3 ALA A 1 -3.169 4.050 6.647 1.00 0.00 H new ATOM 0 HA ALA A 1 -0.632 2.585 6.197 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -1.161 1.465 8.339 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -0.928 3.217 8.551 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -2.571 2.533 8.540 1.00 0.00 H new ATOM 13 N VAL A 2 -2.229 1.288 4.685 1.00 0.00 N ATOM 14 CA VAL A 2 -2.951 0.257 3.942 1.00 0.00 C ATOM 15 C VAL A 2 -4.450 0.294 4.235 1.00 0.00 C ATOM 16 O VAL A 2 -5.128 -0.732 4.190 1.00 0.00 O ATOM 17 CB VAL A 2 -2.402 -1.153 4.248 1.00 0.00 C ATOM 18 CG1 VAL A 2 -2.673 -1.543 5.694 1.00 0.00 C ATOM 19 CG2 VAL A 2 -2.997 -2.176 3.293 1.00 0.00 C ATOM 0 H VAL A 2 -1.533 1.790 4.134 1.00 0.00 H new ATOM 0 HA VAL A 2 -2.796 0.473 2.885 1.00 0.00 H new ATOM 0 HB VAL A 2 -1.322 -1.135 4.103 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -2.276 -2.540 5.882 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -2.190 -0.828 6.360 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -3.748 -1.540 5.876 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -2.599 -3.164 3.524 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -4.081 -2.188 3.402 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -2.738 -1.911 2.268 1.00 0.00 H new ATOM 29 N TYR A 3 -4.958 1.486 4.533 1.00 0.00 N ATOM 30 CA TYR A 3 -6.375 1.661 4.830 1.00 0.00 C ATOM 31 C TYR A 3 -7.086 2.342 3.665 1.00 0.00 C ATOM 32 O TYR A 3 -8.011 1.784 3.076 1.00 0.00 O ATOM 33 CB TYR A 3 -6.554 2.481 6.109 1.00 0.00 C ATOM 34 CG TYR A 3 -7.351 1.769 7.179 1.00 0.00 C ATOM 35 CD1 TYR A 3 -6.817 0.687 7.865 1.00 0.00 C ATOM 36 CD2 TYR A 3 -8.638 2.180 7.502 1.00 0.00 C ATOM 37 CE1 TYR A 3 -7.543 0.033 8.844 1.00 0.00 C ATOM 38 CE2 TYR A 3 -9.370 1.532 8.479 1.00 0.00 C ATOM 39 CZ TYR A 3 -8.817 0.460 9.146 1.00 0.00 C ATOM 40 OH TYR A 3 -9.543 -0.187 10.121 1.00 0.00 O ATOM 0 H TYR A 3 -4.409 2.345 4.575 1.00 0.00 H new ATOM 0 HA TYR A 3 -6.818 0.677 4.980 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -5.572 2.735 6.508 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -7.050 3.420 5.862 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -5.818 0.350 7.630 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -9.074 3.020 6.981 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -7.113 -0.808 9.369 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -10.370 1.864 8.718 1.00 0.00 H new ATOM 0 HH TYR A 3 -10.421 0.239 10.212 1.00 0.00 H new ATOM 50 N TYR A 4 -6.638 3.549 3.334 1.00 0.00 N ATOM 51 CA TYR A 4 -7.223 4.306 2.233 1.00 0.00 C ATOM 52 C TYR A 4 -6.796 3.725 0.886 1.00 0.00 C ATOM 53 O TYR A 4 -7.430 3.980 -0.138 1.00 0.00 O ATOM 54 CB TYR A 4 -6.810 5.776 2.323 1.00 0.00 C ATOM 55 CG TYR A 4 -7.654 6.586 3.280 1.00 0.00 C ATOM 56 CD1 TYR A 4 -7.729 6.250 4.626 1.00 0.00 C ATOM 57 CD2 TYR A 4 -8.377 7.688 2.838 1.00 0.00 C ATOM 58 CE1 TYR A 4 -8.501 6.987 5.504 1.00 0.00 C ATOM 59 CE2 TYR A 4 -9.150 8.430 3.710 1.00 0.00 C ATOM 60 CZ TYR A 4 -9.209 8.076 5.041 1.00 0.00 C ATOM 61 OH TYR A 4 -9.977 8.813 5.913 1.00 0.00 O ATOM 0 H TYR A 4 -5.872 4.024 3.812 1.00 0.00 H new ATOM 0 HA TYR A 4 -8.308 4.235 2.311 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -5.767 5.833 2.635 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -6.871 6.223 1.331 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -7.175 5.399 4.992 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -8.334 7.969 1.796 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -8.550 6.712 6.547 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -9.706 9.284 3.351 1.00 0.00 H new ATOM 0 HH TYR A 4 -10.410 9.546 5.428 1.00 0.00 H new ATOM 71 N CYS A 5 -5.718 2.943 0.895 1.00 0.00 N ATOM 72 CA CYS A 5 -5.206 2.324 -0.323 1.00 0.00 C ATOM 73 C CYS A 5 -6.319 1.604 -1.081 1.00 0.00 C ATOM 74 O CYS A 5 -7.067 0.814 -0.505 1.00 0.00 O ATOM 75 CB CYS A 5 -4.079 1.342 0.022 1.00 0.00 C ATOM 76 SG CYS A 5 -3.527 0.305 -1.373 1.00 0.00 S ATOM 0 H CYS A 5 -5.182 2.724 1.735 1.00 0.00 H new ATOM 0 HA CYS A 5 -4.811 3.110 -0.967 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.226 1.906 0.399 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.415 0.693 0.831 1.00 0.00 H new ATOM 81 N ILE A 6 -6.420 1.883 -2.377 1.00 0.00 N ATOM 82 CA ILE A 6 -7.439 1.264 -3.216 1.00 0.00 C ATOM 83 C ILE A 6 -6.868 0.872 -4.575 1.00 0.00 C ATOM 84 O ILE A 6 -7.582 0.854 -5.578 1.00 0.00 O ATOM 85 CB ILE A 6 -8.640 2.204 -3.429 1.00 0.00 C ATOM 86 CG1 ILE A 6 -8.161 3.583 -3.888 1.00 0.00 C ATOM 87 CG2 ILE A 6 -9.457 2.320 -2.151 1.00 0.00 C ATOM 88 CD1 ILE A 6 -9.118 4.270 -4.838 1.00 0.00 C ATOM 0 H ILE A 6 -5.808 2.534 -2.869 1.00 0.00 H new ATOM 0 HA ILE A 6 -7.777 0.369 -2.694 1.00 0.00 H new ATOM 0 HB ILE A 6 -9.277 1.783 -4.207 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -8.012 4.217 -3.014 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -7.191 3.478 -4.375 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -10.302 2.988 -2.319 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -9.825 1.335 -1.863 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -8.831 2.720 -1.354 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -8.714 5.242 -5.122 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -9.248 3.657 -5.730 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -10.082 4.407 -4.348 1.00 0.00 H new ATOM 100 N LEU A 7 -5.576 0.559 -4.601 1.00 0.00 N ATOM 101 CA LEU A 7 -4.909 0.168 -5.837 1.00 0.00 C ATOM 102 C LEU A 7 -5.121 -1.320 -6.120 1.00 0.00 C ATOM 103 O LEU A 7 -5.042 -2.146 -5.211 1.00 0.00 O ATOM 104 CB LEU A 7 -3.413 0.474 -5.749 1.00 0.00 C ATOM 105 CG LEU A 7 -2.631 0.276 -7.049 1.00 0.00 C ATOM 106 CD1 LEU A 7 -1.322 1.049 -7.007 1.00 0.00 C ATOM 107 CD2 LEU A 7 -2.373 -1.203 -7.295 1.00 0.00 C ATOM 0 H LEU A 7 -4.971 0.569 -3.780 1.00 0.00 H new ATOM 0 HA LEU A 7 -5.343 0.742 -6.656 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -3.288 1.506 -5.422 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -2.973 -0.160 -4.979 1.00 0.00 H new ATOM 0 HG LEU A 7 -3.230 0.662 -7.874 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -0.779 0.896 -7.940 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -1.531 2.111 -6.878 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -0.717 0.694 -6.173 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -1.816 -1.326 -8.224 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -1.794 -1.614 -6.468 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -3.324 -1.731 -7.370 1.00 0.00 H new ATOM 119 N PRO A 8 -5.397 -1.682 -7.387 1.00 0.00 N ATOM 120 CA PRO A 8 -5.620 -3.081 -7.776 1.00 0.00 C ATOM 121 C PRO A 8 -4.453 -3.984 -7.389 1.00 0.00 C ATOM 122 O PRO A 8 -3.555 -4.232 -8.194 1.00 0.00 O ATOM 123 CB PRO A 8 -5.761 -3.015 -9.299 1.00 0.00 C ATOM 124 CG PRO A 8 -6.175 -1.613 -9.586 1.00 0.00 C ATOM 125 CD PRO A 8 -5.514 -0.766 -8.537 1.00 0.00 C ATOM 0 HA PRO A 8 -6.489 -3.506 -7.274 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -4.821 -3.258 -9.794 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -6.504 -3.727 -9.658 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -5.863 -1.311 -10.586 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -7.259 -1.510 -9.545 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -4.539 -0.406 -8.866 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -6.112 0.112 -8.293 1.00 0.00 H new ATOM 133 N LYS A 9 -4.474 -4.473 -6.152 1.00 0.00 N ATOM 134 CA LYS A 9 -3.418 -5.351 -5.659 1.00 0.00 C ATOM 135 C LYS A 9 -2.047 -4.700 -5.810 1.00 0.00 C ATOM 136 O LYS A 9 -1.331 -4.956 -6.779 1.00 0.00 O ATOM 137 CB LYS A 9 -3.448 -6.687 -6.405 1.00 0.00 C ATOM 138 CG LYS A 9 -3.111 -7.881 -5.527 1.00 0.00 C ATOM 139 CD LYS A 9 -3.759 -9.154 -6.048 1.00 0.00 C ATOM 140 CE LYS A 9 -3.544 -10.319 -5.094 1.00 0.00 C ATOM 141 NZ LYS A 9 -4.594 -11.365 -5.249 1.00 0.00 N ATOM 0 H LYS A 9 -5.210 -4.276 -5.474 1.00 0.00 H new ATOM 0 HA LYS A 9 -3.596 -5.530 -4.599 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -4.439 -6.831 -6.836 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -2.743 -6.646 -7.235 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -2.030 -8.012 -5.487 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -3.447 -7.691 -4.508 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -4.827 -8.989 -6.188 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -3.344 -9.401 -7.025 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -2.563 -10.759 -5.274 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -3.545 -9.953 -4.067 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -4.412 -12.141 -4.582 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -5.528 -10.951 -5.052 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -4.576 -11.733 -6.221 1.00 0.00 H new ATOM 155 N CYS A 10 -1.685 -3.859 -4.846 1.00 0.00 N ATOM 156 CA CYS A 10 -0.398 -3.174 -4.875 1.00 0.00 C ATOM 157 C CYS A 10 0.667 -3.988 -4.145 1.00 0.00 C ATOM 158 O CYS A 10 1.809 -4.080 -4.594 1.00 0.00 O ATOM 159 CB CYS A 10 -0.521 -1.784 -4.244 1.00 0.00 C ATOM 160 SG CYS A 10 -0.808 -1.804 -2.443 1.00 0.00 S ATOM 0 H CYS A 10 -2.264 -3.636 -4.036 1.00 0.00 H new ATOM 0 HA CYS A 10 -0.095 -3.065 -5.916 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.390 -1.222 -4.449 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.340 -1.250 -4.725 1.00 0.00 H new ATOM 165 N ALA A 11 0.282 -4.579 -3.019 1.00 0.00 N ATOM 166 CA ALA A 11 1.201 -5.386 -2.225 1.00 0.00 C ATOM 167 C ALA A 11 0.939 -6.875 -2.429 1.00 0.00 C ATOM 168 O ALA A 11 0.221 -7.268 -3.348 1.00 0.00 O ATOM 169 CB ALA A 11 1.084 -5.022 -0.752 1.00 0.00 C ATOM 0 H ALA A 11 -0.661 -4.514 -2.635 1.00 0.00 H new ATOM 0 HA ALA A 11 2.216 -5.174 -2.560 1.00 0.00 H new ATOM 0 HB1 ALA A 11 1.775 -5.632 -0.170 1.00 0.00 H new ATOM 0 HB2 ALA A 11 1.328 -3.968 -0.617 1.00 0.00 H new ATOM 0 HB3 ALA A 11 0.065 -5.205 -0.412 1.00 0.00 H new ATOM 175 N ALA A 12 1.526 -7.699 -1.566 1.00 0.00 N ATOM 176 CA ALA A 12 1.356 -9.144 -1.653 1.00 0.00 C ATOM 177 C ALA A 12 0.566 -9.678 -0.463 1.00 0.00 C ATOM 178 O ALA A 12 -0.357 -10.477 -0.626 1.00 0.00 O ATOM 179 CB ALA A 12 2.710 -9.830 -1.740 1.00 0.00 C ATOM 0 H ALA A 12 2.123 -7.390 -0.799 1.00 0.00 H new ATOM 0 HA ALA A 12 0.790 -9.364 -2.558 1.00 0.00 H new ATOM 0 HB1 ALA A 12 2.568 -10.909 -1.804 1.00 0.00 H new ATOM 0 HB2 ALA A 12 3.239 -9.480 -2.627 1.00 0.00 H new ATOM 0 HB3 ALA A 12 3.295 -9.594 -0.851 1.00 0.00 H new ATOM 185 N ALA A 13 0.935 -9.233 0.735 1.00 0.00 N ATOM 186 CA ALA A 13 0.260 -9.668 1.953 1.00 0.00 C ATOM 187 C ALA A 13 -0.346 -8.485 2.699 1.00 0.00 C ATOM 188 O ALA A 13 -0.436 -8.493 3.927 1.00 0.00 O ATOM 189 CB ALA A 13 1.230 -10.419 2.851 1.00 0.00 C ATOM 0 H ALA A 13 1.697 -8.572 0.888 1.00 0.00 H new ATOM 0 HA ALA A 13 -0.552 -10.338 1.670 1.00 0.00 H new ATOM 0 HB1 ALA A 13 0.714 -10.738 3.757 1.00 0.00 H new ATOM 0 HB2 ALA A 13 1.612 -11.293 2.323 1.00 0.00 H new ATOM 0 HB3 ALA A 13 2.060 -9.765 3.118 1.00 0.00 H new ATOM 195 N ALA A 14 -0.763 -7.469 1.950 1.00 0.00 N ATOM 196 CA ALA A 14 -1.363 -6.279 2.543 1.00 0.00 C ATOM 197 C ALA A 14 -0.399 -5.603 3.513 1.00 0.00 C ATOM 198 O ALA A 14 -0.738 -5.356 4.670 1.00 0.00 O ATOM 199 CB ALA A 14 -2.662 -6.640 3.248 1.00 0.00 C ATOM 0 H ALA A 14 -0.697 -7.446 0.932 1.00 0.00 H new ATOM 0 HA ALA A 14 -1.582 -5.573 1.742 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -3.100 -5.743 3.686 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -3.359 -7.070 2.529 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -2.459 -7.366 4.035 1.00 0.00 H new ATOM 205 N ASN A 15 0.804 -5.308 3.033 1.00 0.00 N ATOM 206 CA ASN A 15 1.817 -4.660 3.856 1.00 0.00 C ATOM 207 C ASN A 15 1.564 -3.164 3.948 1.00 0.00 C ATOM 208 O ASN A 15 1.090 -2.541 2.999 1.00 0.00 O ATOM 209 CB ASN A 15 3.212 -4.925 3.288 1.00 0.00 C ATOM 210 CG ASN A 15 3.306 -4.594 1.812 1.00 0.00 C ATOM 211 OD1 ASN A 15 2.765 -3.589 1.353 1.00 0.00 O ATOM 212 ND2 ASN A 15 3.999 -5.441 1.059 1.00 0.00 N ATOM 0 H ASN A 15 1.101 -5.508 2.078 1.00 0.00 H new ATOM 0 HA ASN A 15 1.759 -5.080 4.860 1.00 0.00 H new ATOM 0 HB2 ASN A 15 3.944 -4.333 3.838 1.00 0.00 H new ATOM 0 HB3 ASN A 15 3.470 -5.973 3.440 1.00 0.00 H new ATOM 0 HD21 ASN A 15 4.099 -5.270 0.058 1.00 0.00 H new ATOM 0 HD22 ASN A 15 4.431 -6.263 1.481 1.00 0.00 H new ATOM 219 N VAL A 16 1.874 -2.600 5.106 1.00 0.00 N ATOM 220 CA VAL A 16 1.676 -1.182 5.346 1.00 0.00 C ATOM 221 C VAL A 16 2.983 -0.406 5.201 1.00 0.00 C ATOM 222 O VAL A 16 3.019 0.666 4.595 1.00 0.00 O ATOM 223 CB VAL A 16 1.068 -0.956 6.748 1.00 0.00 C ATOM 224 CG1 VAL A 16 2.144 -0.759 7.811 1.00 0.00 C ATOM 225 CG2 VAL A 16 0.104 0.219 6.729 1.00 0.00 C ATOM 0 H VAL A 16 2.266 -3.109 5.898 1.00 0.00 H new ATOM 0 HA VAL A 16 0.981 -0.808 4.594 1.00 0.00 H new ATOM 0 HB VAL A 16 0.514 -1.856 7.014 1.00 0.00 H new ATOM 0 HG11 VAL A 16 1.673 -0.603 8.781 1.00 0.00 H new ATOM 0 HG12 VAL A 16 2.779 -1.644 7.854 1.00 0.00 H new ATOM 0 HG13 VAL A 16 2.750 0.111 7.558 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -0.314 0.363 7.725 1.00 0.00 H new ATOM 0 HG22 VAL A 16 0.635 1.121 6.425 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -0.702 0.017 6.023 1.00 0.00 H new ATOM 235 N ALA A 17 4.050 -0.957 5.763 1.00 0.00 N ATOM 236 CA ALA A 17 5.362 -0.324 5.701 1.00 0.00 C ATOM 237 C ALA A 17 5.987 -0.472 4.317 1.00 0.00 C ATOM 238 O ALA A 17 6.917 0.255 3.968 1.00 0.00 O ATOM 239 CB ALA A 17 6.280 -0.910 6.762 1.00 0.00 C ATOM 0 H ALA A 17 4.033 -1.843 6.268 1.00 0.00 H new ATOM 0 HA ALA A 17 5.230 0.741 5.895 1.00 0.00 H new ATOM 0 HB1 ALA A 17 7.256 -0.429 6.705 1.00 0.00 H new ATOM 0 HB2 ALA A 17 5.850 -0.741 7.749 1.00 0.00 H new ATOM 0 HB3 ALA A 17 6.393 -1.981 6.594 1.00 0.00 H new ATOM 245 N ALA A 18 5.479 -1.419 3.534 1.00 0.00 N ATOM 246 CA ALA A 18 5.998 -1.658 2.192 1.00 0.00 C ATOM 247 C ALA A 18 4.964 -1.327 1.117 1.00 0.00 C ATOM 248 O ALA A 18 5.152 -1.661 -0.053 1.00 0.00 O ATOM 249 CB ALA A 18 6.455 -3.101 2.056 1.00 0.00 C ATOM 0 H ALA A 18 4.710 -2.032 3.805 1.00 0.00 H new ATOM 0 HA ALA A 18 6.851 -0.995 2.044 1.00 0.00 H new ATOM 0 HB1 ALA A 18 6.840 -3.267 1.050 1.00 0.00 H new ATOM 0 HB2 ALA A 18 7.241 -3.304 2.784 1.00 0.00 H new ATOM 0 HB3 ALA A 18 5.612 -3.768 2.237 1.00 0.00 H new ATOM 255 N HIS A 19 3.873 -0.671 1.511 1.00 0.00 N ATOM 256 CA HIS A 19 2.828 -0.307 0.563 1.00 0.00 C ATOM 257 C HIS A 19 3.087 1.083 -0.025 1.00 0.00 C ATOM 258 O HIS A 19 3.157 1.249 -1.239 1.00 0.00 O ATOM 259 CB HIS A 19 1.445 -0.370 1.238 1.00 0.00 C ATOM 260 CG HIS A 19 0.596 0.849 1.017 1.00 0.00 C ATOM 261 ND1 HIS A 19 -0.276 0.947 -0.046 1.00 0.00 N ATOM 262 CD2 HIS A 19 0.555 2.004 1.725 1.00 0.00 C ATOM 263 CE1 HIS A 19 -0.808 2.148 0.035 1.00 0.00 C ATOM 264 NE2 HIS A 19 -0.340 2.826 1.093 1.00 0.00 N ATOM 0 H HIS A 19 3.693 -0.384 2.473 1.00 0.00 H new ATOM 0 HA HIS A 19 2.842 -1.025 -0.257 1.00 0.00 H new ATOM 0 HB2 HIS A 19 0.911 -1.244 0.865 1.00 0.00 H new ATOM 0 HB3 HIS A 19 1.582 -0.514 2.310 1.00 0.00 H new ATOM 0 HD2 HIS A 19 1.120 2.232 2.617 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -1.532 2.539 -0.664 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -0.600 3.772 1.373 1.00 0.00 H new ATOM 272 N THR A 20 3.226 2.079 0.844 1.00 0.00 N ATOM 273 CA THR A 20 3.469 3.453 0.404 1.00 0.00 C ATOM 274 C THR A 20 4.556 3.519 -0.670 1.00 0.00 C ATOM 275 O THR A 20 4.573 4.434 -1.492 1.00 0.00 O ATOM 276 CB THR A 20 3.861 4.329 1.594 1.00 0.00 C ATOM 277 OG1 THR A 20 4.246 5.621 1.162 1.00 0.00 O ATOM 278 CG2 THR A 20 5.001 3.758 2.408 1.00 0.00 C ATOM 0 H THR A 20 3.175 1.963 1.856 1.00 0.00 H new ATOM 0 HA THR A 20 2.542 3.827 -0.032 1.00 0.00 H new ATOM 0 HB THR A 20 2.973 4.373 2.224 1.00 0.00 H new ATOM 0 HG1 THR A 20 4.491 6.166 1.939 1.00 0.00 H new ATOM 0 HG21 THR A 20 5.228 4.429 3.236 1.00 0.00 H new ATOM 0 HG22 THR A 20 4.715 2.782 2.800 1.00 0.00 H new ATOM 0 HG23 THR A 20 5.882 3.651 1.775 1.00 0.00 H new ATOM 286 N THR A 21 5.461 2.545 -0.657 1.00 0.00 N ATOM 287 CA THR A 21 6.551 2.495 -1.629 1.00 0.00 C ATOM 288 C THR A 21 6.030 2.657 -3.056 1.00 0.00 C ATOM 289 O THR A 21 6.643 3.338 -3.878 1.00 0.00 O ATOM 290 CB THR A 21 7.310 1.173 -1.496 1.00 0.00 C ATOM 291 OG1 THR A 21 8.528 1.219 -2.218 1.00 0.00 O ATOM 292 CG2 THR A 21 6.528 -0.026 -1.993 1.00 0.00 C ATOM 0 H THR A 21 5.462 1.779 0.016 1.00 0.00 H new ATOM 0 HA THR A 21 7.228 3.324 -1.421 1.00 0.00 H new ATOM 0 HB THR A 21 7.486 1.051 -0.427 1.00 0.00 H new ATOM 0 HG1 THR A 21 8.999 0.365 -2.119 1.00 0.00 H new ATOM 0 HG21 THR A 21 7.127 -0.928 -1.868 1.00 0.00 H new ATOM 0 HG22 THR A 21 5.605 -0.121 -1.421 1.00 0.00 H new ATOM 0 HG23 THR A 21 6.289 0.108 -3.048 1.00 0.00 H new ATOM 300 N HIS A 22 4.899 2.020 -3.342 1.00 0.00 N ATOM 301 CA HIS A 22 4.297 2.088 -4.672 1.00 0.00 C ATOM 302 C HIS A 22 3.098 3.024 -4.685 1.00 0.00 C ATOM 303 O HIS A 22 2.831 3.698 -5.680 1.00 0.00 O ATOM 304 CB HIS A 22 3.858 0.697 -5.137 1.00 0.00 C ATOM 305 CG HIS A 22 3.258 -0.145 -4.051 1.00 0.00 C ATOM 306 ND1 HIS A 22 3.792 -1.354 -3.666 1.00 0.00 N ATOM 307 CD2 HIS A 22 2.170 0.051 -3.260 1.00 0.00 C ATOM 308 CE1 HIS A 22 3.067 -1.865 -2.689 1.00 0.00 C ATOM 309 NE2 HIS A 22 2.078 -1.032 -2.422 1.00 0.00 N ATOM 0 H HIS A 22 4.380 1.451 -2.673 1.00 0.00 H new ATOM 0 HA HIS A 22 5.054 2.476 -5.354 1.00 0.00 H new ATOM 0 HB2 HIS A 22 3.131 0.806 -5.942 1.00 0.00 H new ATOM 0 HB3 HIS A 22 4.719 0.175 -5.554 1.00 0.00 H new ATOM 0 HD2 HIS A 22 1.503 0.900 -3.286 1.00 0.00 H new ATOM 0 HE1 HIS A 22 3.251 -2.806 -2.192 1.00 0.00 H new ATOM 0 HE2 HIS A 22 1.362 -1.171 -1.709 1.00 0.00 H new ATOM 318 N CYS A 23 2.372 3.044 -3.580 1.00 0.00 N ATOM 319 CA CYS A 23 1.194 3.872 -3.452 1.00 0.00 C ATOM 320 C CYS A 23 1.552 5.272 -2.963 1.00 0.00 C ATOM 321 O CYS A 23 2.720 5.574 -2.717 1.00 0.00 O ATOM 322 CB CYS A 23 0.231 3.202 -2.481 1.00 0.00 C ATOM 323 SG CYS A 23 -0.904 2.004 -3.258 1.00 0.00 S ATOM 0 H CYS A 23 2.585 2.488 -2.752 1.00 0.00 H new ATOM 0 HA CYS A 23 0.725 3.979 -4.430 1.00 0.00 H new ATOM 0 HB2 CYS A 23 0.808 2.691 -1.710 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -0.358 3.972 -1.982 1.00 0.00 H new ATOM 328 N PHE A 24 0.541 6.122 -2.823 1.00 0.00 N ATOM 329 CA PHE A 24 0.750 7.489 -2.363 1.00 0.00 C ATOM 330 C PHE A 24 -0.439 7.974 -1.540 1.00 0.00 C ATOM 331 O PHE A 24 -0.769 9.160 -1.545 1.00 0.00 O ATOM 332 CB PHE A 24 0.973 8.422 -3.555 1.00 0.00 C ATOM 333 CG PHE A 24 -0.161 8.418 -4.540 1.00 0.00 C ATOM 334 CD1 PHE A 24 -0.200 7.490 -5.568 1.00 0.00 C ATOM 335 CD2 PHE A 24 -1.188 9.343 -4.437 1.00 0.00 C ATOM 336 CE1 PHE A 24 -1.242 7.485 -6.476 1.00 0.00 C ATOM 337 CE2 PHE A 24 -2.233 9.342 -5.341 1.00 0.00 C ATOM 338 CZ PHE A 24 -2.260 8.411 -6.362 1.00 0.00 C ATOM 0 H PHE A 24 -0.432 5.888 -3.022 1.00 0.00 H new ATOM 0 HA PHE A 24 1.637 7.501 -1.730 1.00 0.00 H new ATOM 0 HB2 PHE A 24 1.122 9.438 -3.188 1.00 0.00 H new ATOM 0 HB3 PHE A 24 1.890 8.131 -4.068 1.00 0.00 H new ATOM 0 HD1 PHE A 24 0.593 6.762 -5.661 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -1.171 10.073 -3.641 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -1.260 6.757 -7.274 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -3.028 10.068 -5.250 1.00 0.00 H new ATOM 0 HZ PHE A 24 -3.076 8.408 -7.070 1.00 0.00 H new ATOM 348 N LYS A 25 -1.079 7.048 -0.832 1.00 0.00 N ATOM 349 CA LYS A 25 -2.231 7.381 -0.002 1.00 0.00 C ATOM 350 C LYS A 25 -3.365 7.950 -0.849 1.00 0.00 C ATOM 351 O LYS A 25 -4.255 7.169 -1.248 1.00 0.00 O ATOM 352 CB LYS A 25 -1.834 8.386 1.080 1.00 0.00 C ATOM 353 CG LYS A 25 -2.541 8.160 2.408 1.00 0.00 C ATOM 354 CD LYS A 25 -1.925 8.998 3.516 1.00 0.00 C ATOM 355 CE LYS A 25 -1.881 8.238 4.831 1.00 0.00 C ATOM 356 NZ LYS A 25 -0.548 7.620 5.072 1.00 0.00 N ATOM 357 OXT LYS A 25 -3.354 9.172 -1.108 1.00 1.00 O ATOM 0 H LYS A 25 -0.819 6.062 -0.817 1.00 0.00 H new ATOM 0 HA LYS A 25 -2.581 6.465 0.474 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -0.757 8.332 1.237 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -2.054 9.394 0.727 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -3.597 8.409 2.306 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -2.487 7.105 2.675 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -0.915 9.293 3.231 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -2.501 9.914 3.643 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -2.120 8.916 5.650 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -2.646 7.461 4.827 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -0.560 7.111 5.979 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -0.330 6.953 4.304 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 0.179 8.363 5.102 1.00 0.00 H new TER 371 LYS A 25 HETATM 372 ZN ZN A 26 -1.247 0.334 -1.704 1.00 1.00 ZN