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 PHE N :NH3+ 139:sc= 0.485 (180deg=0.0718) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 TYR OH : rot 40:sc= -0.0348 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 ASN : amide:sc= 0 X(o=0,f=-0.33) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 HIS : no HD1:sc= -0.691 K(o=-0.69,f=-3.7!) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -2.991 1.975 4.100 1.00 0.00 N ATOM 2 CA PHE A 1 -2.792 0.555 4.492 1.00 0.00 C ATOM 3 C PHE A 1 -3.108 -0.386 3.334 1.00 0.00 C ATOM 4 O PHE A 1 -3.924 -0.069 2.467 1.00 0.00 O ATOM 5 CB PHE A 1 -3.698 0.247 5.685 1.00 0.00 C ATOM 6 CG PHE A 1 -3.427 1.112 6.883 1.00 0.00 C ATOM 7 CD1 PHE A 1 -2.358 0.841 7.722 1.00 0.00 C ATOM 8 CD2 PHE A 1 -4.242 2.195 7.171 1.00 0.00 C ATOM 9 CE1 PHE A 1 -2.106 1.633 8.825 1.00 0.00 C ATOM 10 CE2 PHE A 1 -3.995 2.991 8.273 1.00 0.00 C ATOM 11 CZ PHE A 1 -2.926 2.710 9.101 1.00 0.00 C ATOM 0 H1 PHE A 1 -3.447 2.490 4.880 1.00 0.00 H new ATOM 0 H2 PHE A 1 -2.070 2.410 3.890 1.00 0.00 H new ATOM 0 H3 PHE A 1 -3.596 2.020 3.255 1.00 0.00 H new ATOM 0 HA PHE A 1 -1.748 0.402 4.764 1.00 0.00 H new ATOM 0 HB2 PHE A 1 -4.738 0.373 5.383 1.00 0.00 H new ATOM 0 HB3 PHE A 1 -3.572 -0.799 5.966 1.00 0.00 H new ATOM 0 HD1 PHE A 1 -1.714 0.000 7.511 1.00 0.00 H new ATOM 0 HD2 PHE A 1 -5.079 2.419 6.527 1.00 0.00 H new ATOM 0 HE1 PHE A 1 -1.269 1.411 9.471 1.00 0.00 H new ATOM 0 HE2 PHE A 1 -4.637 3.832 8.487 1.00 0.00 H new ATOM 0 HZ PHE A 1 -2.731 3.331 9.963 1.00 0.00 H new ATOM 23 N VAL A 2 -2.460 -1.546 3.327 1.00 0.00 N ATOM 24 CA VAL A 2 -2.672 -2.534 2.276 1.00 0.00 C ATOM 25 C VAL A 2 -4.131 -2.980 2.230 1.00 0.00 C ATOM 26 O VAL A 2 -4.651 -3.326 1.170 1.00 0.00 O ATOM 27 CB VAL A 2 -1.771 -3.769 2.475 1.00 0.00 C ATOM 28 CG1 VAL A 2 -2.089 -4.461 3.792 1.00 0.00 C ATOM 29 CG2 VAL A 2 -1.917 -4.734 1.308 1.00 0.00 C ATOM 0 H VAL A 2 -1.784 -1.825 4.038 1.00 0.00 H new ATOM 0 HA VAL A 2 -2.412 -2.055 1.332 1.00 0.00 H new ATOM 0 HB VAL A 2 -0.735 -3.433 2.511 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -1.442 -5.330 3.912 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -1.923 -3.768 4.617 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -3.131 -4.782 3.792 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -1.273 -5.599 1.468 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -2.954 -5.062 1.235 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -1.629 -4.233 0.384 1.00 0.00 H new ATOM 39 N SER A 3 -4.785 -2.969 3.386 1.00 0.00 N ATOM 40 CA SER A 3 -6.184 -3.371 3.478 1.00 0.00 C ATOM 41 C SER A 3 -7.087 -2.371 2.765 1.00 0.00 C ATOM 42 O SER A 3 -8.140 -2.734 2.242 1.00 0.00 O ATOM 43 CB SER A 3 -6.603 -3.502 4.943 1.00 0.00 C ATOM 44 OG SER A 3 -5.635 -4.219 5.690 1.00 0.00 O ATOM 0 H SER A 3 -4.369 -2.686 4.273 1.00 0.00 H new ATOM 0 HA SER A 3 -6.290 -4.339 2.989 1.00 0.00 H new ATOM 0 HB2 SER A 3 -6.739 -2.511 5.375 1.00 0.00 H new ATOM 0 HB3 SER A 3 -7.565 -4.011 5.005 1.00 0.00 H new ATOM 0 HG SER A 3 -5.926 -4.287 6.623 1.00 0.00 H new ATOM 50 N THR A 4 -6.669 -1.109 2.750 1.00 0.00 N ATOM 51 CA THR A 4 -7.443 -0.057 2.101 1.00 0.00 C ATOM 52 C THR A 4 -6.782 0.389 0.799 1.00 0.00 C ATOM 53 O THR A 4 -6.987 1.514 0.343 1.00 0.00 O ATOM 54 CB THR A 4 -7.601 1.140 3.041 1.00 0.00 C ATOM 55 OG1 THR A 4 -7.813 0.707 4.372 1.00 0.00 O ATOM 56 CG2 THR A 4 -8.752 2.048 2.665 1.00 0.00 C ATOM 0 H THR A 4 -5.800 -0.791 3.179 1.00 0.00 H new ATOM 0 HA THR A 4 -8.427 -0.461 1.865 1.00 0.00 H new ATOM 0 HB THR A 4 -6.672 1.702 2.952 1.00 0.00 H new ATOM 0 HG1 THR A 4 -7.910 1.486 4.958 1.00 0.00 H new ATOM 0 HG21 THR A 4 -8.808 2.876 3.372 1.00 0.00 H new ATOM 0 HG22 THR A 4 -8.594 2.439 1.660 1.00 0.00 H new ATOM 0 HG23 THR A 4 -9.684 1.484 2.692 1.00 0.00 H new ATOM 64 N CYS A 5 -5.990 -0.498 0.205 1.00 0.00 N ATOM 65 CA CYS A 5 -5.305 -0.191 -1.046 1.00 0.00 C ATOM 66 C CYS A 5 -6.307 0.017 -2.177 1.00 0.00 C ATOM 67 O CYS A 5 -7.256 -0.753 -2.326 1.00 0.00 O ATOM 68 CB CYS A 5 -4.330 -1.314 -1.408 1.00 0.00 C ATOM 69 SG CYS A 5 -3.409 -1.029 -2.954 1.00 0.00 S ATOM 0 H CYS A 5 -5.807 -1.433 0.569 1.00 0.00 H new ATOM 0 HA CYS A 5 -4.745 0.734 -0.908 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.619 -1.440 -0.592 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.885 -2.248 -1.495 1.00 0.00 H new ATOM 74 N TYR A 6 -6.089 1.061 -2.971 1.00 0.00 N ATOM 75 CA TYR A 6 -6.975 1.369 -4.088 1.00 0.00 C ATOM 76 C TYR A 6 -7.030 0.208 -5.077 1.00 0.00 C ATOM 77 O TYR A 6 -8.090 -0.107 -5.620 1.00 0.00 O ATOM 78 CB TYR A 6 -6.508 2.640 -4.800 1.00 0.00 C ATOM 79 CG TYR A 6 -5.109 2.541 -5.366 1.00 0.00 C ATOM 80 CD1 TYR A 6 -3.999 2.803 -4.573 1.00 0.00 C ATOM 81 CD2 TYR A 6 -4.900 2.186 -6.692 1.00 0.00 C ATOM 82 CE1 TYR A 6 -2.719 2.715 -5.087 1.00 0.00 C ATOM 83 CE2 TYR A 6 -3.623 2.093 -7.213 1.00 0.00 C ATOM 84 CZ TYR A 6 -2.537 2.359 -6.406 1.00 0.00 C ATOM 85 OH TYR A 6 -1.263 2.270 -6.921 1.00 0.00 O ATOM 0 H TYR A 6 -5.307 1.707 -2.862 1.00 0.00 H new ATOM 0 HA TYR A 6 -7.977 1.530 -3.691 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -7.202 2.869 -5.609 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -6.549 3.474 -4.099 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -4.138 3.080 -3.538 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -5.749 1.979 -7.327 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -1.866 2.924 -4.458 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -3.477 1.814 -8.246 1.00 0.00 H new ATOM 0 HH TYR A 6 -0.668 1.866 -6.255 1.00 0.00 H new ATOM 95 N LEU A 7 -5.884 -0.424 -5.305 1.00 0.00 N ATOM 96 CA LEU A 7 -5.804 -1.551 -6.229 1.00 0.00 C ATOM 97 C LEU A 7 -5.692 -2.871 -5.469 1.00 0.00 C ATOM 98 O LEU A 7 -5.126 -2.923 -4.377 1.00 0.00 O ATOM 99 CB LEU A 7 -4.609 -1.385 -7.171 1.00 0.00 C ATOM 100 CG LEU A 7 -3.248 -1.264 -6.482 1.00 0.00 C ATOM 101 CD1 LEU A 7 -2.754 -2.630 -6.030 1.00 0.00 C ATOM 102 CD2 LEU A 7 -2.238 -0.610 -7.414 1.00 0.00 C ATOM 0 H LEU A 7 -4.998 -0.176 -4.864 1.00 0.00 H new ATOM 0 HA LEU A 7 -6.720 -1.570 -6.820 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -4.580 -2.238 -7.849 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -4.769 -0.497 -7.782 1.00 0.00 H new ATOM 0 HG LEU A 7 -3.362 -0.634 -5.600 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -1.785 -2.523 -5.542 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -3.468 -3.061 -5.328 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -2.655 -3.286 -6.895 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -1.275 -0.531 -6.909 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -2.128 -1.216 -8.314 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -2.587 0.386 -7.688 1.00 0.00 H new ATOM 114 N PRO A 8 -6.236 -3.961 -6.039 1.00 0.00 N ATOM 115 CA PRO A 8 -6.197 -5.284 -5.410 1.00 0.00 C ATOM 116 C PRO A 8 -4.815 -5.925 -5.486 1.00 0.00 C ATOM 117 O PRO A 8 -4.426 -6.691 -4.603 1.00 0.00 O ATOM 118 CB PRO A 8 -7.205 -6.089 -6.230 1.00 0.00 C ATOM 119 CG PRO A 8 -7.191 -5.451 -7.575 1.00 0.00 C ATOM 120 CD PRO A 8 -6.935 -3.987 -7.339 1.00 0.00 C ATOM 0 HA PRO A 8 -6.428 -5.238 -4.346 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -6.921 -7.140 -6.287 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -8.199 -6.051 -5.784 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -6.415 -5.886 -8.205 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -8.140 -5.603 -8.088 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -6.324 -3.554 -8.131 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -7.864 -3.418 -7.306 1.00 0.00 H new ATOM 128 N LYS A 9 -4.079 -5.610 -6.546 1.00 0.00 N ATOM 129 CA LYS A 9 -2.740 -6.157 -6.737 1.00 0.00 C ATOM 130 C LYS A 9 -1.771 -5.606 -5.695 1.00 0.00 C ATOM 131 O LYS A 9 -0.911 -4.782 -6.006 1.00 0.00 O ATOM 132 CB LYS A 9 -2.232 -5.838 -8.145 1.00 0.00 C ATOM 133 CG LYS A 9 -1.343 -6.921 -8.731 1.00 0.00 C ATOM 134 CD LYS A 9 -1.557 -7.070 -10.229 1.00 0.00 C ATOM 135 CE LYS A 9 -0.585 -8.071 -10.833 1.00 0.00 C ATOM 136 NZ LYS A 9 -1.218 -8.873 -11.916 1.00 0.00 N ATOM 0 H LYS A 9 -4.386 -4.979 -7.286 1.00 0.00 H new ATOM 0 HA LYS A 9 -2.796 -7.239 -6.615 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -3.086 -5.685 -8.804 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -1.678 -4.900 -8.118 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -0.298 -6.681 -8.534 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -1.551 -7.870 -8.237 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -2.580 -7.393 -10.421 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -1.432 -6.102 -10.714 1.00 0.00 H new ATOM 0 HE2 LYS A 9 0.281 -7.542 -11.231 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -0.219 -8.739 -10.053 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -0.524 -9.544 -12.302 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -2.029 -9.398 -11.531 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -1.544 -8.238 -12.673 1.00 0.00 H new ATOM 150 N CYS A 10 -1.915 -6.068 -4.457 1.00 0.00 N ATOM 151 CA CYS A 10 -1.053 -5.621 -3.369 1.00 0.00 C ATOM 152 C CYS A 10 -1.065 -6.625 -2.219 1.00 0.00 C ATOM 153 O CYS A 10 -0.039 -7.219 -1.890 1.00 0.00 O ATOM 154 CB CYS A 10 -1.497 -4.244 -2.871 1.00 0.00 C ATOM 155 SG CYS A 10 -0.192 -2.975 -2.935 1.00 0.00 S ATOM 0 H CYS A 10 -2.620 -6.752 -4.182 1.00 0.00 H new ATOM 0 HA CYS A 10 -0.034 -5.547 -3.750 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.345 -3.909 -3.469 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.849 -4.337 -1.843 1.00 0.00 H new ATOM 160 N ALA A 11 -2.233 -6.806 -1.613 1.00 0.00 N ATOM 161 CA ALA A 11 -2.379 -7.737 -0.500 1.00 0.00 C ATOM 162 C ALA A 11 -2.006 -9.156 -0.918 1.00 0.00 C ATOM 163 O ALA A 11 -2.824 -9.882 -1.485 1.00 0.00 O ATOM 164 CB ALA A 11 -3.803 -7.700 0.035 1.00 0.00 C ATOM 0 H ALA A 11 -3.092 -6.321 -1.873 1.00 0.00 H new ATOM 0 HA ALA A 11 -1.696 -7.428 0.292 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -3.898 -8.400 0.865 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -4.036 -6.693 0.381 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -4.497 -7.981 -0.757 1.00 0.00 H new ATOM 170 N ALA A 12 -0.767 -9.544 -0.636 1.00 0.00 N ATOM 171 CA ALA A 12 -0.286 -10.875 -0.984 1.00 0.00 C ATOM 172 C ALA A 12 -0.068 -11.724 0.264 1.00 0.00 C ATOM 173 O ALA A 12 -0.222 -12.945 0.231 1.00 0.00 O ATOM 174 CB ALA A 12 1.001 -10.776 -1.788 1.00 0.00 C ATOM 0 H ALA A 12 -0.078 -8.956 -0.168 1.00 0.00 H new ATOM 0 HA ALA A 12 -1.047 -11.362 -1.594 1.00 0.00 H new ATOM 0 HB1 ALA A 12 1.350 -11.777 -2.041 1.00 0.00 H new ATOM 0 HB2 ALA A 12 0.816 -10.214 -2.703 1.00 0.00 H new ATOM 0 HB3 ALA A 12 1.761 -10.266 -1.196 1.00 0.00 H new ATOM 180 N ALA A 13 0.292 -11.070 1.363 1.00 0.00 N ATOM 181 CA ALA A 13 0.531 -11.766 2.623 1.00 0.00 C ATOM 182 C ALA A 13 0.178 -10.883 3.814 1.00 0.00 C ATOM 183 O ALA A 13 0.782 -10.992 4.881 1.00 0.00 O ATOM 184 CB ALA A 13 1.982 -12.216 2.708 1.00 0.00 C ATOM 0 H ALA A 13 0.425 -10.060 1.407 1.00 0.00 H new ATOM 0 HA ALA A 13 -0.114 -12.644 2.653 1.00 0.00 H new ATOM 0 HB1 ALA A 13 2.148 -12.734 3.653 1.00 0.00 H new ATOM 0 HB2 ALA A 13 2.203 -12.891 1.881 1.00 0.00 H new ATOM 0 HB3 ALA A 13 2.637 -11.346 2.652 1.00 0.00 H new ATOM 190 N ALA A 14 -0.805 -10.009 3.626 1.00 0.00 N ATOM 191 CA ALA A 14 -1.240 -9.108 4.686 1.00 0.00 C ATOM 192 C ALA A 14 -0.096 -8.210 5.147 1.00 0.00 C ATOM 193 O ALA A 14 -0.033 -7.817 6.312 1.00 0.00 O ATOM 194 CB ALA A 14 -1.795 -9.902 5.859 1.00 0.00 C ATOM 0 H ALA A 14 -1.315 -9.906 2.749 1.00 0.00 H new ATOM 0 HA ALA A 14 -2.029 -8.471 4.286 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -2.116 -9.216 6.643 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -2.646 -10.496 5.526 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -1.021 -10.563 6.249 1.00 0.00 H new ATOM 200 N ASN A 15 0.807 -7.890 4.225 1.00 0.00 N ATOM 201 CA ASN A 15 1.948 -7.038 4.537 1.00 0.00 C ATOM 202 C ASN A 15 1.659 -5.586 4.174 1.00 0.00 C ATOM 203 O ASN A 15 1.437 -5.260 3.007 1.00 0.00 O ATOM 204 CB ASN A 15 3.193 -7.525 3.792 1.00 0.00 C ATOM 205 CG ASN A 15 4.457 -7.372 4.614 1.00 0.00 C ATOM 206 OD1 ASN A 15 4.644 -6.369 5.304 1.00 0.00 O ATOM 207 ND2 ASN A 15 5.333 -8.367 4.544 1.00 0.00 N ATOM 0 H ASN A 15 0.770 -8.208 3.257 1.00 0.00 H new ATOM 0 HA ASN A 15 2.130 -7.095 5.610 1.00 0.00 H new ATOM 0 HB2 ASN A 15 3.064 -8.573 3.521 1.00 0.00 H new ATOM 0 HB3 ASN A 15 3.298 -6.966 2.862 1.00 0.00 H new ATOM 0 HD21 ASN A 15 6.203 -8.319 5.075 1.00 0.00 H new ATOM 0 HD22 ASN A 15 5.137 -9.179 3.959 1.00 0.00 H new ATOM 214 N VAL A 16 1.663 -4.717 5.179 1.00 0.00 N ATOM 215 CA VAL A 16 1.402 -3.299 4.965 1.00 0.00 C ATOM 216 C VAL A 16 2.574 -2.626 4.258 1.00 0.00 C ATOM 217 O VAL A 16 2.381 -1.805 3.361 1.00 0.00 O ATOM 218 CB VAL A 16 1.124 -2.572 6.295 1.00 0.00 C ATOM 219 CG1 VAL A 16 2.331 -2.659 7.218 1.00 0.00 C ATOM 220 CG2 VAL A 16 0.740 -1.121 6.044 1.00 0.00 C ATOM 0 H VAL A 16 1.844 -4.970 6.150 1.00 0.00 H new ATOM 0 HA VAL A 16 0.516 -3.230 4.334 1.00 0.00 H new ATOM 0 HB VAL A 16 0.285 -3.066 6.785 1.00 0.00 H new ATOM 0 HG11 VAL A 16 2.114 -2.139 8.151 1.00 0.00 H new ATOM 0 HG12 VAL A 16 2.553 -3.705 7.428 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.192 -2.195 6.736 1.00 0.00 H new ATOM 0 HG21 VAL A 16 0.548 -0.626 6.996 1.00 0.00 H new ATOM 0 HG22 VAL A 16 1.555 -0.613 5.528 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -0.158 -1.084 5.428 1.00 0.00 H new ATOM 230 N ALA A 17 3.788 -2.978 4.667 1.00 0.00 N ATOM 231 CA ALA A 17 4.989 -2.408 4.071 1.00 0.00 C ATOM 232 C ALA A 17 5.039 -2.684 2.573 1.00 0.00 C ATOM 233 O ALA A 17 5.322 -1.791 1.775 1.00 0.00 O ATOM 234 CB ALA A 17 6.231 -2.960 4.755 1.00 0.00 C ATOM 0 H ALA A 17 3.966 -3.655 5.409 1.00 0.00 H new ATOM 0 HA ALA A 17 4.960 -1.328 4.215 1.00 0.00 H new ATOM 0 HB1 ALA A 17 7.121 -2.525 4.299 1.00 0.00 H new ATOM 0 HB2 ALA A 17 6.206 -2.707 5.815 1.00 0.00 H new ATOM 0 HB3 ALA A 17 6.258 -4.044 4.641 1.00 0.00 H new ATOM 240 N ALA A 18 4.757 -3.928 2.197 1.00 0.00 N ATOM 241 CA ALA A 18 4.766 -4.324 0.793 1.00 0.00 C ATOM 242 C ALA A 18 3.777 -3.492 -0.021 1.00 0.00 C ATOM 243 O ALA A 18 3.883 -3.408 -1.244 1.00 0.00 O ATOM 244 CB ALA A 18 4.446 -5.804 0.661 1.00 0.00 C ATOM 0 H ALA A 18 4.519 -4.679 2.845 1.00 0.00 H new ATOM 0 HA ALA A 18 5.765 -4.142 0.397 1.00 0.00 H new ATOM 0 HB1 ALA A 18 4.456 -6.086 -0.392 1.00 0.00 H new ATOM 0 HB2 ALA A 18 5.193 -6.387 1.200 1.00 0.00 H new ATOM 0 HB3 ALA A 18 3.459 -6.002 1.080 1.00 0.00 H new ATOM 250 N HIS A 19 2.813 -2.883 0.664 1.00 0.00 N ATOM 251 CA HIS A 19 1.806 -2.062 0.004 1.00 0.00 C ATOM 252 C HIS A 19 2.308 -0.629 -0.180 1.00 0.00 C ATOM 253 O HIS A 19 2.499 -0.168 -1.305 1.00 0.00 O ATOM 254 CB HIS A 19 0.504 -2.081 0.820 1.00 0.00 C ATOM 255 CG HIS A 19 -0.345 -0.853 0.671 1.00 0.00 C ATOM 256 ND1 HIS A 19 -0.909 -0.510 -0.533 1.00 0.00 N ATOM 257 CD2 HIS A 19 -0.694 0.070 1.601 1.00 0.00 C ATOM 258 CE1 HIS A 19 -1.584 0.605 -0.315 1.00 0.00 C ATOM 259 NE2 HIS A 19 -1.483 0.995 0.966 1.00 0.00 N ATOM 0 H HIS A 19 2.709 -2.944 1.677 1.00 0.00 H new ATOM 0 HA HIS A 19 1.609 -2.476 -0.985 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -0.083 -2.950 0.523 1.00 0.00 H new ATOM 0 HB3 HIS A 19 0.753 -2.209 1.873 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -0.406 0.076 2.642 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -2.145 1.135 -1.071 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -1.911 1.820 1.386 1.00 0.00 H new ATOM 267 N ILE A 20 2.513 0.068 0.933 1.00 0.00 N ATOM 268 CA ILE A 20 2.984 1.450 0.899 1.00 0.00 C ATOM 269 C ILE A 20 4.318 1.577 0.163 1.00 0.00 C ATOM 270 O ILE A 20 4.682 2.663 -0.288 1.00 0.00 O ATOM 271 CB ILE A 20 3.135 2.023 2.323 1.00 0.00 C ATOM 272 CG1 ILE A 20 3.528 3.501 2.267 1.00 0.00 C ATOM 273 CG2 ILE A 20 4.161 1.224 3.114 1.00 0.00 C ATOM 274 CD1 ILE A 20 2.868 4.343 3.336 1.00 0.00 C ATOM 0 H ILE A 20 2.360 -0.301 1.871 1.00 0.00 H new ATOM 0 HA ILE A 20 2.230 2.022 0.358 1.00 0.00 H new ATOM 0 HB ILE A 20 2.174 1.943 2.831 1.00 0.00 H new ATOM 0 HG12 ILE A 20 4.610 3.585 2.367 1.00 0.00 H new ATOM 0 HG13 ILE A 20 3.266 3.901 1.288 1.00 0.00 H new ATOM 0 HG21 ILE A 20 4.254 1.643 4.116 1.00 0.00 H new ATOM 0 HG22 ILE A 20 3.838 0.185 3.183 1.00 0.00 H new ATOM 0 HG23 ILE A 20 5.126 1.271 2.610 1.00 0.00 H new ATOM 0 HD11 ILE A 20 3.193 5.379 3.235 1.00 0.00 H new ATOM 0 HD12 ILE A 20 1.785 4.290 3.224 1.00 0.00 H new ATOM 0 HD13 ILE A 20 3.150 3.968 4.320 1.00 0.00 H new ATOM 286 N THR A 21 5.046 0.472 0.051 1.00 0.00 N ATOM 287 CA THR A 21 6.342 0.476 -0.625 1.00 0.00 C ATOM 288 C THR A 21 6.223 1.013 -2.049 1.00 0.00 C ATOM 289 O THR A 21 7.142 1.658 -2.556 1.00 0.00 O ATOM 290 CB THR A 21 6.937 -0.933 -0.649 1.00 0.00 C ATOM 291 OG1 THR A 21 8.263 -0.908 -1.147 1.00 0.00 O ATOM 292 CG2 THR A 21 6.147 -1.904 -1.500 1.00 0.00 C ATOM 0 H THR A 21 4.764 -0.437 0.418 1.00 0.00 H new ATOM 0 HA THR A 21 7.005 1.135 -0.065 1.00 0.00 H new ATOM 0 HB THR A 21 6.908 -1.275 0.385 1.00 0.00 H new ATOM 0 HG1 THR A 21 8.627 -1.818 -1.153 1.00 0.00 H new ATOM 0 HG21 THR A 21 6.624 -2.884 -1.472 1.00 0.00 H new ATOM 0 HG22 THR A 21 5.131 -1.984 -1.113 1.00 0.00 H new ATOM 0 HG23 THR A 21 6.116 -1.544 -2.528 1.00 0.00 H new ATOM 300 N HIS A 22 5.093 0.742 -2.694 1.00 0.00 N ATOM 301 CA HIS A 22 4.869 1.199 -4.062 1.00 0.00 C ATOM 302 C HIS A 22 3.496 1.850 -4.219 1.00 0.00 C ATOM 303 O HIS A 22 3.001 2.006 -5.336 1.00 0.00 O ATOM 304 CB HIS A 22 5.000 0.025 -5.036 1.00 0.00 C ATOM 305 CG HIS A 22 3.944 -1.022 -4.856 1.00 0.00 C ATOM 306 ND1 HIS A 22 4.136 -2.166 -4.110 1.00 0.00 N ATOM 307 CD2 HIS A 22 2.677 -1.093 -5.330 1.00 0.00 C ATOM 308 CE1 HIS A 22 3.034 -2.894 -4.132 1.00 0.00 C ATOM 309 NE2 HIS A 22 2.134 -2.265 -4.865 1.00 0.00 N ATOM 0 H HIS A 22 4.320 0.210 -2.294 1.00 0.00 H new ATOM 0 HA HIS A 22 5.626 1.949 -4.290 1.00 0.00 H new ATOM 0 HB2 HIS A 22 4.955 0.404 -6.057 1.00 0.00 H new ATOM 0 HB3 HIS A 22 5.981 -0.434 -4.910 1.00 0.00 H new ATOM 0 HD2 HIS A 22 2.186 -0.364 -5.957 1.00 0.00 H new ATOM 0 HE1 HIS A 22 2.893 -3.842 -3.635 1.00 0.00 H new ATOM 0 HE2 HIS A 22 1.188 -2.596 -5.055 1.00 0.00 H new ATOM 318 N CYS A 23 2.882 2.229 -3.102 1.00 0.00 N ATOM 319 CA CYS A 23 1.570 2.860 -3.133 1.00 0.00 C ATOM 320 C CYS A 23 1.586 4.186 -2.380 1.00 0.00 C ATOM 321 O CYS A 23 1.715 4.215 -1.155 1.00 0.00 O ATOM 322 CB CYS A 23 0.524 1.928 -2.525 1.00 0.00 C ATOM 323 SG CYS A 23 -0.176 0.725 -3.701 1.00 0.00 S ATOM 0 H CYS A 23 3.272 2.110 -2.167 1.00 0.00 H new ATOM 0 HA CYS A 23 1.312 3.058 -4.173 1.00 0.00 H new ATOM 0 HB2 CYS A 23 0.975 1.386 -1.694 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -0.286 2.529 -2.112 1.00 0.00 H new ATOM 328 N TYR A 24 1.455 5.283 -3.119 1.00 0.00 N ATOM 329 CA TYR A 24 1.454 6.613 -2.520 1.00 0.00 C ATOM 330 C TYR A 24 0.490 7.539 -3.255 1.00 0.00 C ATOM 331 O TYR A 24 -0.318 8.230 -2.634 1.00 0.00 O ATOM 332 CB TYR A 24 2.864 7.205 -2.540 1.00 0.00 C ATOM 333 CG TYR A 24 3.655 6.929 -1.281 1.00 0.00 C ATOM 334 CD1 TYR A 24 3.238 7.427 -0.053 1.00 0.00 C ATOM 335 CD2 TYR A 24 4.819 6.171 -1.322 1.00 0.00 C ATOM 336 CE1 TYR A 24 3.958 7.178 1.100 1.00 0.00 C ATOM 337 CE2 TYR A 24 5.544 5.917 -0.173 1.00 0.00 C ATOM 338 CZ TYR A 24 5.110 6.422 1.034 1.00 0.00 C ATOM 339 OH TYR A 24 5.830 6.171 2.180 1.00 0.00 O ATOM 0 H TYR A 24 1.348 5.277 -4.133 1.00 0.00 H new ATOM 0 HA TYR A 24 1.122 6.519 -1.486 1.00 0.00 H new ATOM 0 HB2 TYR A 24 3.406 6.802 -3.395 1.00 0.00 H new ATOM 0 HB3 TYR A 24 2.794 8.283 -2.686 1.00 0.00 H new ATOM 0 HD1 TYR A 24 2.336 8.019 0.002 1.00 0.00 H new ATOM 0 HD2 TYR A 24 5.162 5.774 -2.266 1.00 0.00 H new ATOM 0 HE1 TYR A 24 3.621 7.573 2.047 1.00 0.00 H new ATOM 0 HE2 TYR A 24 6.446 5.326 -0.221 1.00 0.00 H new ATOM 0 HH TYR A 24 6.613 5.624 1.961 1.00 0.00 H new ATOM 349 N LYS A 25 0.582 7.549 -4.581 1.00 0.00 N ATOM 350 CA LYS A 25 -0.283 8.391 -5.400 1.00 0.00 C ATOM 351 C LYS A 25 -0.825 7.613 -6.595 1.00 0.00 C ATOM 352 O LYS A 25 -1.747 8.124 -7.263 1.00 0.00 O ATOM 353 CB LYS A 25 0.482 9.624 -5.884 1.00 0.00 C ATOM 354 CG LYS A 25 0.418 10.797 -4.919 1.00 0.00 C ATOM 355 CD LYS A 25 -0.853 11.609 -5.113 1.00 0.00 C ATOM 356 CE LYS A 25 -1.919 11.224 -4.100 1.00 0.00 C ATOM 357 NZ LYS A 25 -3.032 12.213 -4.063 1.00 0.00 N ATOM 358 OXT LYS A 25 -0.321 6.499 -6.853 1.00 1.00 O ATOM 0 H LYS A 25 1.246 6.984 -5.111 1.00 0.00 H new ATOM 0 HA LYS A 25 -1.125 8.712 -4.786 1.00 0.00 H new ATOM 0 HB2 LYS A 25 1.526 9.354 -6.046 1.00 0.00 H new ATOM 0 HB3 LYS A 25 0.080 9.935 -6.848 1.00 0.00 H new ATOM 0 HG2 LYS A 25 0.463 10.429 -3.894 1.00 0.00 H new ATOM 0 HG3 LYS A 25 1.287 11.438 -5.066 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -0.626 12.671 -5.018 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -1.235 11.454 -6.122 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -2.316 10.239 -4.347 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -1.469 11.147 -3.110 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -3.738 11.915 -3.360 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -2.657 13.148 -3.802 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -3.479 12.268 -5.001 1.00 0.00 H new TER 372 LYS A 25 HETATM 373 ZN ZN A 26 -1.163 -0.943 -2.465 1.00 1.00 ZN