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 Set 1.1: A 1 ALA N :NH3+ -116:sc= -0.636 (180deg=-0.221) USER MOD Set 1.2: A 25 LYS NZ :NH3+ -159:sc=-0.00276 (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= -1.39! C(o=-1.4!,f=-4.1!) 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= -7.96! C(o=-8!,f=-10!) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -1.812 4.869 4.764 1.00 0.00 N ATOM 2 CA ALA A 1 -1.748 3.447 5.189 1.00 0.00 C ATOM 3 C ALA A 1 -2.289 2.527 4.098 1.00 0.00 C ATOM 4 O ALA A 1 -2.488 2.949 2.959 1.00 0.00 O ATOM 5 CB ALA A 1 -2.527 3.248 6.481 1.00 0.00 C ATOM 0 H1 ALA A 1 -0.849 5.255 4.696 1.00 0.00 H new ATOM 0 H2 ALA A 1 -2.277 4.933 3.836 1.00 0.00 H new ATOM 0 H3 ALA A 1 -2.355 5.416 5.462 1.00 0.00 H new ATOM 0 HA ALA A 1 -0.703 3.190 5.364 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -2.472 2.202 6.781 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -2.099 3.873 7.264 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -3.569 3.526 6.324 1.00 0.00 H new ATOM 13 N VAL A 2 -2.524 1.267 4.455 1.00 0.00 N ATOM 14 CA VAL A 2 -3.042 0.290 3.505 1.00 0.00 C ATOM 15 C VAL A 2 -4.564 0.354 3.430 1.00 0.00 C ATOM 16 O VAL A 2 -5.157 0.050 2.395 1.00 0.00 O ATOM 17 CB VAL A 2 -2.609 -1.142 3.879 1.00 0.00 C ATOM 18 CG1 VAL A 2 -3.145 -1.526 5.251 1.00 0.00 C ATOM 19 CG2 VAL A 2 -3.070 -2.135 2.821 1.00 0.00 C ATOM 0 H VAL A 2 -2.364 0.900 5.393 1.00 0.00 H new ATOM 0 HA VAL A 2 -2.624 0.540 2.530 1.00 0.00 H new ATOM 0 HB VAL A 2 -1.520 -1.170 3.921 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -2.828 -2.540 5.495 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -2.758 -0.835 5.999 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -4.234 -1.479 5.242 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -2.755 -3.140 3.103 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -4.157 -2.104 2.742 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -2.629 -1.873 1.859 1.00 0.00 H new ATOM 29 N TYR A 3 -5.191 0.753 4.532 1.00 0.00 N ATOM 30 CA TYR A 3 -6.645 0.860 4.587 1.00 0.00 C ATOM 31 C TYR A 3 -7.153 1.853 3.547 1.00 0.00 C ATOM 32 O TYR A 3 -8.246 1.694 3.004 1.00 0.00 O ATOM 33 CB TYR A 3 -7.094 1.290 5.984 1.00 0.00 C ATOM 34 CG TYR A 3 -7.275 0.136 6.945 1.00 0.00 C ATOM 35 CD1 TYR A 3 -8.437 -0.625 6.935 1.00 0.00 C ATOM 36 CD2 TYR A 3 -6.283 -0.192 7.861 1.00 0.00 C ATOM 37 CE1 TYR A 3 -8.606 -1.680 7.811 1.00 0.00 C ATOM 38 CE2 TYR A 3 -6.445 -1.246 8.739 1.00 0.00 C ATOM 39 CZ TYR A 3 -7.607 -1.987 8.711 1.00 0.00 C ATOM 40 OH TYR A 3 -7.771 -3.037 9.584 1.00 0.00 O ATOM 0 H TYR A 3 -4.716 1.007 5.398 1.00 0.00 H new ATOM 0 HA TYR A 3 -7.067 -0.120 4.366 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -6.359 1.982 6.395 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -8.035 1.835 5.902 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -9.221 -0.388 6.231 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -5.371 0.386 7.887 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -9.516 -2.261 7.791 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -5.664 -1.489 9.445 1.00 0.00 H new ATOM 0 HH TYR A 3 -6.975 -3.120 10.149 1.00 0.00 H new ATOM 50 N TYR A 4 -6.349 2.876 3.274 1.00 0.00 N ATOM 51 CA TYR A 4 -6.715 3.895 2.296 1.00 0.00 C ATOM 52 C TYR A 4 -6.016 3.644 0.963 1.00 0.00 C ATOM 53 O TYR A 4 -5.779 4.572 0.191 1.00 0.00 O ATOM 54 CB TYR A 4 -6.355 5.287 2.820 1.00 0.00 C ATOM 55 CG TYR A 4 -7.356 5.839 3.810 1.00 0.00 C ATOM 56 CD1 TYR A 4 -8.707 5.907 3.495 1.00 0.00 C ATOM 57 CD2 TYR A 4 -6.950 6.293 5.058 1.00 0.00 C ATOM 58 CE1 TYR A 4 -9.626 6.412 4.396 1.00 0.00 C ATOM 59 CE2 TYR A 4 -7.861 6.799 5.965 1.00 0.00 C ATOM 60 CZ TYR A 4 -9.198 6.857 5.629 1.00 0.00 C ATOM 61 OH TYR A 4 -10.108 7.359 6.530 1.00 0.00 O ATOM 0 H TYR A 4 -5.441 3.021 3.715 1.00 0.00 H new ATOM 0 HA TYR A 4 -7.792 3.842 2.137 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -5.374 5.245 3.293 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -6.274 5.973 1.977 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -9.045 5.560 2.530 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -5.904 6.250 5.324 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -10.673 6.458 4.136 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -7.528 7.147 6.932 1.00 0.00 H new ATOM 0 HH TYR A 4 -9.643 7.627 7.350 1.00 0.00 H new ATOM 71 N CYS A 5 -5.690 2.381 0.701 1.00 0.00 N ATOM 72 CA CYS A 5 -5.019 2.006 -0.539 1.00 0.00 C ATOM 73 C CYS A 5 -6.039 1.739 -1.643 1.00 0.00 C ATOM 74 O CYS A 5 -6.738 0.726 -1.625 1.00 0.00 O ATOM 75 CB CYS A 5 -4.145 0.767 -0.310 1.00 0.00 C ATOM 76 SG CYS A 5 -3.482 0.017 -1.835 1.00 0.00 S ATOM 0 H CYS A 5 -5.880 1.601 1.330 1.00 0.00 H new ATOM 0 HA CYS A 5 -4.383 2.833 -0.854 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.312 1.040 0.337 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.731 0.018 0.223 1.00 0.00 H new ATOM 81 N ILE A 6 -6.118 2.655 -2.603 1.00 0.00 N ATOM 82 CA ILE A 6 -7.051 2.520 -3.715 1.00 0.00 C ATOM 83 C ILE A 6 -6.352 1.966 -4.953 1.00 0.00 C ATOM 84 O ILE A 6 -6.735 2.273 -6.083 1.00 0.00 O ATOM 85 CB ILE A 6 -7.703 3.868 -4.069 1.00 0.00 C ATOM 86 CG1 ILE A 6 -6.631 4.909 -4.398 1.00 0.00 C ATOM 87 CG2 ILE A 6 -8.582 4.349 -2.923 1.00 0.00 C ATOM 88 CD1 ILE A 6 -7.047 5.884 -5.479 1.00 0.00 C ATOM 0 H ILE A 6 -5.546 3.499 -2.633 1.00 0.00 H new ATOM 0 HA ILE A 6 -7.826 1.824 -3.395 1.00 0.00 H new ATOM 0 HB ILE A 6 -8.330 3.730 -4.950 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -6.386 5.465 -3.493 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -5.722 4.396 -4.713 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -9.036 5.304 -3.189 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -9.365 3.615 -2.732 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -7.975 4.473 -2.026 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -6.239 6.593 -5.660 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -7.264 5.338 -6.397 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -7.938 6.424 -5.159 1.00 0.00 H new ATOM 100 N LEU A 7 -5.327 1.149 -4.733 1.00 0.00 N ATOM 101 CA LEU A 7 -4.575 0.550 -5.830 1.00 0.00 C ATOM 102 C LEU A 7 -4.800 -0.960 -5.883 1.00 0.00 C ATOM 103 O LEU A 7 -4.218 -1.707 -5.096 1.00 0.00 O ATOM 104 CB LEU A 7 -3.083 0.849 -5.672 1.00 0.00 C ATOM 105 CG LEU A 7 -2.257 0.709 -6.952 1.00 0.00 C ATOM 106 CD1 LEU A 7 -1.083 1.675 -6.937 1.00 0.00 C ATOM 107 CD2 LEU A 7 -1.769 -0.722 -7.115 1.00 0.00 C ATOM 0 H LEU A 7 -4.998 0.886 -3.804 1.00 0.00 H new ATOM 0 HA LEU A 7 -4.931 0.985 -6.764 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -2.969 1.865 -5.293 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -2.671 0.179 -4.917 1.00 0.00 H new ATOM 0 HG LEU A 7 -2.893 0.955 -7.802 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -0.507 1.561 -7.855 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -1.454 2.697 -6.866 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -0.446 1.460 -6.079 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -1.183 -0.805 -8.030 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -1.149 -0.994 -6.261 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -2.625 -1.394 -7.170 1.00 0.00 H new ATOM 119 N PRO A 8 -5.651 -1.434 -6.812 1.00 0.00 N ATOM 120 CA PRO A 8 -5.943 -2.865 -6.953 1.00 0.00 C ATOM 121 C PRO A 8 -4.750 -3.653 -7.486 1.00 0.00 C ATOM 122 O PRO A 8 -4.817 -4.251 -8.560 1.00 0.00 O ATOM 123 CB PRO A 8 -7.098 -2.895 -7.958 1.00 0.00 C ATOM 124 CG PRO A 8 -6.949 -1.640 -8.745 1.00 0.00 C ATOM 125 CD PRO A 8 -6.392 -0.619 -7.793 1.00 0.00 C ATOM 0 HA PRO A 8 -6.182 -3.328 -5.995 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -7.041 -3.774 -8.600 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -8.062 -2.932 -7.451 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -6.281 -1.788 -9.593 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -7.908 -1.316 -9.148 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -5.739 0.090 -8.301 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -7.183 -0.039 -7.318 1.00 0.00 H new ATOM 133 N LYS A 9 -3.659 -3.651 -6.726 1.00 0.00 N ATOM 134 CA LYS A 9 -2.451 -4.367 -7.119 1.00 0.00 C ATOM 135 C LYS A 9 -1.365 -4.226 -6.056 1.00 0.00 C ATOM 136 O LYS A 9 -0.180 -4.129 -6.374 1.00 0.00 O ATOM 137 CB LYS A 9 -1.936 -3.845 -8.462 1.00 0.00 C ATOM 138 CG LYS A 9 -1.347 -4.929 -9.350 1.00 0.00 C ATOM 139 CD LYS A 9 -1.643 -4.668 -10.819 1.00 0.00 C ATOM 140 CE LYS A 9 -1.963 -5.956 -11.560 1.00 0.00 C ATOM 141 NZ LYS A 9 -1.696 -5.836 -13.020 1.00 0.00 N ATOM 0 H LYS A 9 -3.587 -3.161 -5.834 1.00 0.00 H new ATOM 0 HA LYS A 9 -2.702 -5.423 -7.220 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -2.755 -3.358 -8.992 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -1.177 -3.084 -8.280 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -0.269 -4.979 -9.198 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -1.755 -5.898 -9.062 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -2.483 -3.979 -10.905 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -0.784 -4.183 -11.284 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -1.367 -6.770 -11.147 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -3.010 -6.215 -11.402 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -1.927 -6.735 -13.490 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -2.283 -5.076 -13.419 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -0.692 -5.614 -13.172 1.00 0.00 H new ATOM 155 N CYS A 10 -1.778 -4.213 -4.793 1.00 0.00 N ATOM 156 CA CYS A 10 -0.841 -4.081 -3.682 1.00 0.00 C ATOM 157 C CYS A 10 -0.847 -5.331 -2.803 1.00 0.00 C ATOM 158 O CYS A 10 0.123 -5.604 -2.096 1.00 0.00 O ATOM 159 CB CYS A 10 -1.188 -2.853 -2.840 1.00 0.00 C ATOM 160 SG CYS A 10 -0.562 -1.283 -3.522 1.00 0.00 S ATOM 0 H CYS A 10 -2.756 -4.292 -4.513 1.00 0.00 H new ATOM 0 HA CYS A 10 0.159 -3.961 -4.100 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.272 -2.788 -2.741 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -0.784 -2.988 -1.837 1.00 0.00 H new ATOM 165 N ALA A 11 -1.943 -6.084 -2.848 1.00 0.00 N ATOM 166 CA ALA A 11 -2.070 -7.300 -2.052 1.00 0.00 C ATOM 167 C ALA A 11 -0.885 -8.235 -2.273 1.00 0.00 C ATOM 168 O ALA A 11 -0.890 -9.053 -3.194 1.00 0.00 O ATOM 169 CB ALA A 11 -3.373 -8.011 -2.384 1.00 0.00 C ATOM 0 H ALA A 11 -2.755 -5.873 -3.427 1.00 0.00 H new ATOM 0 HA ALA A 11 -2.078 -7.014 -1.000 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -3.456 -8.917 -1.784 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -4.213 -7.352 -2.165 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -3.385 -8.274 -3.442 1.00 0.00 H new ATOM 175 N ALA A 12 0.127 -8.108 -1.422 1.00 0.00 N ATOM 176 CA ALA A 12 1.320 -8.941 -1.520 1.00 0.00 C ATOM 177 C ALA A 12 1.588 -9.667 -0.206 1.00 0.00 C ATOM 178 O ALA A 12 1.859 -10.868 -0.192 1.00 0.00 O ATOM 179 CB ALA A 12 2.522 -8.097 -1.915 1.00 0.00 C ATOM 0 H ALA A 12 0.145 -7.435 -0.656 1.00 0.00 H new ATOM 0 HA ALA A 12 1.149 -9.691 -2.292 1.00 0.00 H new ATOM 0 HB1 ALA A 12 3.405 -8.732 -1.984 1.00 0.00 H new ATOM 0 HB2 ALA A 12 2.336 -7.628 -2.881 1.00 0.00 H new ATOM 0 HB3 ALA A 12 2.688 -7.326 -1.163 1.00 0.00 H new ATOM 185 N ALA A 13 1.507 -8.930 0.897 1.00 0.00 N ATOM 186 CA ALA A 13 1.739 -9.502 2.217 1.00 0.00 C ATOM 187 C ALA A 13 0.982 -8.731 3.295 1.00 0.00 C ATOM 188 O ALA A 13 1.362 -8.748 4.465 1.00 0.00 O ATOM 189 CB ALA A 13 3.228 -9.521 2.528 1.00 0.00 C ATOM 0 H ALA A 13 1.282 -7.935 0.902 1.00 0.00 H new ATOM 0 HA ALA A 13 1.365 -10.526 2.211 1.00 0.00 H new ATOM 0 HB1 ALA A 13 3.388 -9.951 3.517 1.00 0.00 H new ATOM 0 HB2 ALA A 13 3.748 -10.123 1.783 1.00 0.00 H new ATOM 0 HB3 ALA A 13 3.617 -8.503 2.508 1.00 0.00 H new ATOM 195 N ALA A 14 -0.093 -8.055 2.894 1.00 0.00 N ATOM 196 CA ALA A 14 -0.903 -7.279 3.827 1.00 0.00 C ATOM 197 C ALA A 14 -0.049 -6.290 4.613 1.00 0.00 C ATOM 198 O ALA A 14 -0.367 -5.948 5.751 1.00 0.00 O ATOM 199 CB ALA A 14 -1.645 -8.208 4.776 1.00 0.00 C ATOM 0 H ALA A 14 -0.422 -8.030 1.929 1.00 0.00 H new ATOM 0 HA ALA A 14 -1.629 -6.707 3.249 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -2.246 -7.617 5.467 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -2.295 -8.869 4.203 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -0.926 -8.804 5.338 1.00 0.00 H new ATOM 205 N ASN A 15 1.039 -5.835 3.999 1.00 0.00 N ATOM 206 CA ASN A 15 1.938 -4.888 4.643 1.00 0.00 C ATOM 207 C ASN A 15 1.773 -3.492 4.061 1.00 0.00 C ATOM 208 O ASN A 15 1.485 -3.327 2.876 1.00 0.00 O ATOM 209 CB ASN A 15 3.391 -5.346 4.498 1.00 0.00 C ATOM 210 CG ASN A 15 3.698 -5.892 3.117 1.00 0.00 C ATOM 211 OD1 ASN A 15 2.954 -5.656 2.165 1.00 0.00 O ATOM 212 ND2 ASN A 15 4.799 -6.625 3.000 1.00 0.00 N ATOM 0 H ASN A 15 1.318 -6.108 3.057 1.00 0.00 H new ATOM 0 HA ASN A 15 1.681 -4.851 5.702 1.00 0.00 H new ATOM 0 HB2 ASN A 15 4.055 -4.507 4.708 1.00 0.00 H new ATOM 0 HB3 ASN A 15 3.602 -6.114 5.243 1.00 0.00 H new ATOM 0 HD21 ASN A 15 5.057 -7.017 2.094 1.00 0.00 H new ATOM 0 HD22 ASN A 15 5.387 -6.796 3.816 1.00 0.00 H new ATOM 219 N VAL A 16 1.948 -2.494 4.915 1.00 0.00 N ATOM 220 CA VAL A 16 1.813 -1.105 4.513 1.00 0.00 C ATOM 221 C VAL A 16 3.176 -0.465 4.272 1.00 0.00 C ATOM 222 O VAL A 16 3.381 0.238 3.282 1.00 0.00 O ATOM 223 CB VAL A 16 1.030 -0.315 5.584 1.00 0.00 C ATOM 224 CG1 VAL A 16 1.947 0.222 6.678 1.00 0.00 C ATOM 225 CG2 VAL A 16 0.234 0.811 4.945 1.00 0.00 C ATOM 0 H VAL A 16 2.186 -2.624 5.898 1.00 0.00 H new ATOM 0 HA VAL A 16 1.259 -1.076 3.575 1.00 0.00 H new ATOM 0 HB VAL A 16 0.334 -1.008 6.057 1.00 0.00 H new ATOM 0 HG11 VAL A 16 1.356 0.771 7.411 1.00 0.00 H new ATOM 0 HG12 VAL A 16 2.453 -0.609 7.169 1.00 0.00 H new ATOM 0 HG13 VAL A 16 2.688 0.888 6.237 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -0.310 1.355 5.717 1.00 0.00 H new ATOM 0 HG22 VAL A 16 0.914 1.491 4.432 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -0.473 0.395 4.227 1.00 0.00 H new ATOM 235 N ALA A 17 4.106 -0.717 5.188 1.00 0.00 N ATOM 236 CA ALA A 17 5.456 -0.172 5.084 1.00 0.00 C ATOM 237 C ALA A 17 6.052 -0.441 3.706 1.00 0.00 C ATOM 238 O ALA A 17 6.900 0.312 3.227 1.00 0.00 O ATOM 239 CB ALA A 17 6.346 -0.759 6.170 1.00 0.00 C ATOM 0 H ALA A 17 3.949 -1.297 6.013 1.00 0.00 H new ATOM 0 HA ALA A 17 5.398 0.908 5.221 1.00 0.00 H new ATOM 0 HB1 ALA A 17 7.350 -0.344 6.081 1.00 0.00 H new ATOM 0 HB2 ALA A 17 5.936 -0.511 7.149 1.00 0.00 H new ATOM 0 HB3 ALA A 17 6.390 -1.842 6.058 1.00 0.00 H new ATOM 245 N ALA A 18 5.598 -1.517 3.072 1.00 0.00 N ATOM 246 CA ALA A 18 6.081 -1.885 1.749 1.00 0.00 C ATOM 247 C ALA A 18 5.152 -1.359 0.658 1.00 0.00 C ATOM 248 O ALA A 18 5.564 -1.185 -0.488 1.00 0.00 O ATOM 249 CB ALA A 18 6.222 -3.396 1.641 1.00 0.00 C ATOM 0 H ALA A 18 4.895 -2.149 3.455 1.00 0.00 H new ATOM 0 HA ALA A 18 7.060 -1.428 1.607 1.00 0.00 H new ATOM 0 HB1 ALA A 18 6.584 -3.658 0.647 1.00 0.00 H new ATOM 0 HB2 ALA A 18 6.931 -3.750 2.390 1.00 0.00 H new ATOM 0 HB3 ALA A 18 5.252 -3.865 1.809 1.00 0.00 H new ATOM 255 N HIS A 19 3.896 -1.110 1.020 1.00 0.00 N ATOM 256 CA HIS A 19 2.916 -0.606 0.066 1.00 0.00 C ATOM 257 C HIS A 19 3.074 0.903 -0.133 1.00 0.00 C ATOM 258 O HIS A 19 3.138 1.386 -1.261 1.00 0.00 O ATOM 259 CB HIS A 19 1.489 -0.954 0.534 1.00 0.00 C ATOM 260 CG HIS A 19 0.574 0.228 0.661 1.00 0.00 C ATOM 261 ND1 HIS A 19 -0.306 0.581 -0.339 1.00 0.00 N ATOM 262 CD2 HIS A 19 0.464 1.119 1.677 1.00 0.00 C ATOM 263 CE1 HIS A 19 -0.915 1.668 0.085 1.00 0.00 C ATOM 264 NE2 HIS A 19 -0.486 2.033 1.303 1.00 0.00 N ATOM 0 H HIS A 19 3.535 -1.249 1.964 1.00 0.00 H new ATOM 0 HA HIS A 19 3.090 -1.088 -0.896 1.00 0.00 H new ATOM 0 HB2 HIS A 19 1.052 -1.663 -0.169 1.00 0.00 H new ATOM 0 HB3 HIS A 19 1.549 -1.458 1.499 1.00 0.00 H new ATOM 0 HD2 HIS A 19 1.019 1.110 2.604 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -1.667 2.201 -0.478 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -0.805 2.836 1.846 1.00 0.00 H new ATOM 272 N THR A 20 3.135 1.646 0.967 1.00 0.00 N ATOM 273 CA THR A 20 3.277 3.101 0.906 1.00 0.00 C ATOM 274 C THR A 20 4.355 3.525 -0.092 1.00 0.00 C ATOM 275 O THR A 20 4.300 4.622 -0.647 1.00 0.00 O ATOM 276 CB THR A 20 3.605 3.659 2.292 1.00 0.00 C ATOM 277 OG1 THR A 20 3.652 5.074 2.264 1.00 0.00 O ATOM 278 CG2 THR A 20 4.928 3.167 2.837 1.00 0.00 C ATOM 0 H THR A 20 3.089 1.267 1.913 1.00 0.00 H new ATOM 0 HA THR A 20 2.325 3.509 0.565 1.00 0.00 H new ATOM 0 HB THR A 20 2.807 3.303 2.943 1.00 0.00 H new ATOM 0 HG1 THR A 20 3.862 5.412 3.160 1.00 0.00 H new ATOM 0 HG21 THR A 20 5.099 3.600 3.822 1.00 0.00 H new ATOM 0 HG22 THR A 20 4.907 2.080 2.917 1.00 0.00 H new ATOM 0 HG23 THR A 20 5.732 3.465 2.164 1.00 0.00 H new ATOM 286 N THR A 21 5.332 2.652 -0.318 1.00 0.00 N ATOM 287 CA THR A 21 6.420 2.939 -1.250 1.00 0.00 C ATOM 288 C THR A 21 5.885 3.436 -2.593 1.00 0.00 C ATOM 289 O THR A 21 6.443 4.352 -3.195 1.00 0.00 O ATOM 290 CB THR A 21 7.277 1.689 -1.460 1.00 0.00 C ATOM 291 OG1 THR A 21 8.492 2.016 -2.109 1.00 0.00 O ATOM 292 CG2 THR A 21 6.592 0.616 -2.281 1.00 0.00 C ATOM 0 H THR A 21 5.393 1.739 0.132 1.00 0.00 H new ATOM 0 HA THR A 21 7.033 3.729 -0.816 1.00 0.00 H new ATOM 0 HB THR A 21 7.456 1.295 -0.459 1.00 0.00 H new ATOM 0 HG1 THR A 21 9.026 1.204 -2.232 1.00 0.00 H new ATOM 0 HG21 THR A 21 7.258 -0.240 -2.389 1.00 0.00 H new ATOM 0 HG22 THR A 21 5.677 0.303 -1.779 1.00 0.00 H new ATOM 0 HG23 THR A 21 6.348 1.012 -3.267 1.00 0.00 H new ATOM 300 N HIS A 22 4.801 2.819 -3.052 1.00 0.00 N ATOM 301 CA HIS A 22 4.188 3.192 -4.326 1.00 0.00 C ATOM 302 C HIS A 22 2.946 4.042 -4.109 1.00 0.00 C ATOM 303 O HIS A 22 2.663 4.960 -4.880 1.00 0.00 O ATOM 304 CB HIS A 22 3.815 1.944 -5.132 1.00 0.00 C ATOM 305 CG HIS A 22 3.308 0.810 -4.293 1.00 0.00 C ATOM 306 ND1 HIS A 22 3.982 -0.387 -4.175 1.00 0.00 N ATOM 307 CD2 HIS A 22 2.199 0.694 -3.516 1.00 0.00 C ATOM 308 CE1 HIS A 22 3.316 -1.188 -3.364 1.00 0.00 C ATOM 309 NE2 HIS A 22 2.232 -0.558 -2.950 1.00 0.00 N ATOM 0 H HIS A 22 4.328 2.059 -2.563 1.00 0.00 H new ATOM 0 HA HIS A 22 4.921 3.776 -4.883 1.00 0.00 H new ATOM 0 HB2 HIS A 22 3.053 2.210 -5.864 1.00 0.00 H new ATOM 0 HB3 HIS A 22 4.689 1.608 -5.689 1.00 0.00 H new ATOM 0 HD2 HIS A 22 1.436 1.444 -3.371 1.00 0.00 H new ATOM 0 HE1 HIS A 22 3.609 -2.190 -3.086 1.00 0.00 H new ATOM 0 HE2 HIS A 22 1.532 -0.939 -2.313 1.00 0.00 H new ATOM 318 N CYS A 23 2.203 3.717 -3.065 1.00 0.00 N ATOM 319 CA CYS A 23 0.983 4.426 -2.741 1.00 0.00 C ATOM 320 C CYS A 23 1.272 5.659 -1.892 1.00 0.00 C ATOM 321 O CYS A 23 1.919 5.570 -0.849 1.00 0.00 O ATOM 322 CB CYS A 23 0.050 3.480 -2.001 1.00 0.00 C ATOM 323 SG CYS A 23 -1.042 2.501 -3.087 1.00 0.00 S ATOM 0 H CYS A 23 2.429 2.958 -2.423 1.00 0.00 H new ATOM 0 HA CYS A 23 0.512 4.767 -3.663 1.00 0.00 H new ATOM 0 HB2 CYS A 23 0.648 2.798 -1.396 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -0.566 4.060 -1.313 1.00 0.00 H new ATOM 328 N PHE A 24 0.787 6.811 -2.346 1.00 0.00 N ATOM 329 CA PHE A 24 0.992 8.063 -1.627 1.00 0.00 C ATOM 330 C PHE A 24 -0.216 8.399 -0.761 1.00 0.00 C ATOM 331 O PHE A 24 -0.621 9.557 -0.663 1.00 0.00 O ATOM 332 CB PHE A 24 1.262 9.201 -2.613 1.00 0.00 C ATOM 333 CG PHE A 24 0.234 9.307 -3.704 1.00 0.00 C ATOM 334 CD1 PHE A 24 -0.903 10.081 -3.530 1.00 0.00 C ATOM 335 CD2 PHE A 24 0.404 8.633 -4.902 1.00 0.00 C ATOM 336 CE1 PHE A 24 -1.850 10.180 -4.532 1.00 0.00 C ATOM 337 CE2 PHE A 24 -0.539 8.728 -5.907 1.00 0.00 C ATOM 338 CZ PHE A 24 -1.668 9.502 -5.722 1.00 0.00 C ATOM 0 H PHE A 24 0.250 6.903 -3.208 1.00 0.00 H new ATOM 0 HA PHE A 24 1.858 7.942 -0.976 1.00 0.00 H new ATOM 0 HB2 PHE A 24 1.298 10.143 -2.066 1.00 0.00 H new ATOM 0 HB3 PHE A 24 2.244 9.055 -3.063 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -1.050 10.612 -2.601 1.00 0.00 H new ATOM 0 HD2 PHE A 24 1.284 8.026 -5.052 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -2.731 10.787 -4.385 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -0.394 8.198 -6.836 1.00 0.00 H new ATOM 0 HZ PHE A 24 -2.407 9.577 -6.506 1.00 0.00 H new ATOM 348 N LYS A 25 -0.790 7.378 -0.132 1.00 0.00 N ATOM 349 CA LYS A 25 -1.953 7.565 0.728 1.00 0.00 C ATOM 350 C LYS A 25 -3.125 8.140 -0.061 1.00 0.00 C ATOM 351 O LYS A 25 -4.117 8.557 0.573 1.00 0.00 O ATOM 352 CB LYS A 25 -1.607 8.490 1.896 1.00 0.00 C ATOM 353 CG LYS A 25 -2.289 8.107 3.198 1.00 0.00 C ATOM 354 CD LYS A 25 -1.720 8.883 4.375 1.00 0.00 C ATOM 355 CE LYS A 25 -1.761 8.064 5.655 1.00 0.00 C ATOM 356 NZ LYS A 25 -0.452 7.415 5.941 1.00 0.00 N ATOM 357 OXT LYS A 25 -3.041 8.168 -1.307 1.00 1.00 O ATOM 0 H LYS A 25 -0.468 6.413 -0.202 1.00 0.00 H new ATOM 0 HA LYS A 25 -2.244 6.591 1.120 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -0.527 8.484 2.046 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -1.887 9.511 1.635 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -3.359 8.297 3.119 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -2.167 7.038 3.373 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -0.691 9.171 4.159 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -2.286 9.804 4.513 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -2.037 8.709 6.490 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -2.535 7.300 5.573 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -0.597 6.610 6.584 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -0.031 7.077 5.052 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 0.187 8.104 6.387 1.00 0.00 H new TER 371 LYS A 25 HETATM 372 ZN ZN A 26 -1.232 0.414 -2.121 1.00 1.00 ZN