USER MOD reduce.3.24.130724 H: found=0, std=0, add=140, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 144 hydrogens (4 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 6 HIS HE2 : A 6 HIS NE2 : A 102 ZNZN :(H bumps) USER MOD NoAdj-H: A 7 HIS HE2 : A 7 HIS NE2 : A 101 ZNZN :(H bumps) USER MOD NoAdj-H: B 6 HIS HE2 : B 6 HIS NE2 : A 101 ZNZN :(H bumps) USER MOD NoAdj-H: B 7 HIS HE2 : B 7 HIS NE2 : A 102 ZNZN :(H bumps) USER MOD Single : A 1 ASP N :NH3+ -117:sc= 0.0701 (180deg=-0.00762) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : B 1 ASP N :NH3+ -116:sc= 0.0621 (180deg=-0.0063) USER MOD Single : B 8 SER OG : rot 180:sc= 0 USER MOD Single : B 10 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -0.814 7.085 -1.216 1.00 0.00 N ATOM 2 CA ASP A 1 0.465 6.336 -1.105 1.00 0.00 C ATOM 3 C ASP A 1 0.500 5.160 -2.075 1.00 0.00 C ATOM 4 O ASP A 1 -0.538 4.710 -2.559 1.00 0.00 O ATOM 5 CB ASP A 1 0.615 5.834 0.333 1.00 0.00 C ATOM 6 CG ASP A 1 0.876 6.960 1.313 1.00 0.00 C ATOM 7 OD1 ASP A 1 1.312 8.043 0.871 1.00 0.00 O ATOM 8 OD2 ASP A 1 0.646 6.757 2.525 1.00 0.00 O ATOM 0 H1 ASP A 1 -0.621 8.055 -1.536 1.00 0.00 H new ATOM 0 H2 ASP A 1 -1.435 6.611 -1.902 1.00 0.00 H new ATOM 0 H3 ASP A 1 -1.281 7.113 -0.287 1.00 0.00 H new ATOM 0 HA ASP A 1 1.290 7.000 -1.360 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -0.291 5.303 0.626 1.00 0.00 H new ATOM 0 HB3 ASP A 1 1.434 5.117 0.381 1.00 0.00 H new ATOM 15 N ALA A 2 1.703 4.666 -2.351 1.00 0.00 N ATOM 16 CA ALA A 2 1.878 3.540 -3.259 1.00 0.00 C ATOM 17 C ALA A 2 2.606 2.394 -2.568 1.00 0.00 C ATOM 18 O ALA A 2 2.962 2.488 -1.394 1.00 0.00 O ATOM 19 CB ALA A 2 2.637 3.977 -4.502 1.00 0.00 C ATOM 0 H ALA A 2 2.571 5.029 -1.958 1.00 0.00 H new ATOM 0 HA ALA A 2 0.891 3.185 -3.558 1.00 0.00 H new ATOM 0 HB1 ALA A 2 2.760 3.125 -5.171 1.00 0.00 H new ATOM 0 HB2 ALA A 2 2.078 4.762 -5.012 1.00 0.00 H new ATOM 0 HB3 ALA A 2 3.617 4.358 -4.215 1.00 0.00 H new ATOM 25 N GLU A 3 2.820 1.311 -3.304 1.00 0.00 N ATOM 26 CA GLU A 3 3.501 0.139 -2.766 1.00 0.00 C ATOM 27 C GLU A 3 4.852 0.513 -2.161 1.00 0.00 C ATOM 28 O GLU A 3 5.267 -0.049 -1.149 1.00 0.00 O ATOM 29 CB GLU A 3 3.696 -0.908 -3.865 1.00 0.00 C ATOM 30 CG GLU A 3 3.939 -2.311 -3.333 1.00 0.00 C ATOM 31 CD GLU A 3 2.655 -3.024 -2.965 1.00 0.00 C ATOM 32 OE1 GLU A 3 1.627 -2.338 -2.788 1.00 0.00 O ATOM 33 OE2 GLU A 3 2.677 -4.268 -2.854 1.00 0.00 O ATOM 0 H GLU A 3 2.531 1.219 -4.278 1.00 0.00 H new ATOM 0 HA GLU A 3 2.877 -0.278 -1.976 1.00 0.00 H new ATOM 0 HB2 GLU A 3 2.814 -0.919 -4.505 1.00 0.00 H new ATOM 0 HB3 GLU A 3 4.540 -0.614 -4.490 1.00 0.00 H new ATOM 0 HG2 GLU A 3 4.471 -2.894 -4.085 1.00 0.00 H new ATOM 0 HG3 GLU A 3 4.584 -2.257 -2.456 1.00 0.00 H new ATOM 40 N PHE A 4 5.534 1.465 -2.784 1.00 0.00 N ATOM 41 CA PHE A 4 6.836 1.904 -2.296 1.00 0.00 C ATOM 42 C PHE A 4 6.700 2.674 -0.988 1.00 0.00 C ATOM 43 O PHE A 4 7.600 2.656 -0.148 1.00 0.00 O ATOM 44 CB PHE A 4 7.539 2.769 -3.346 1.00 0.00 C ATOM 45 CG PHE A 4 6.848 4.075 -3.618 1.00 0.00 C ATOM 46 CD1 PHE A 4 6.969 5.135 -2.733 1.00 0.00 C ATOM 47 CD2 PHE A 4 6.084 4.246 -4.761 1.00 0.00 C ATOM 48 CE1 PHE A 4 6.340 6.340 -2.984 1.00 0.00 C ATOM 49 CE2 PHE A 4 5.452 5.448 -5.017 1.00 0.00 C ATOM 50 CZ PHE A 4 5.580 6.496 -4.127 1.00 0.00 C ATOM 0 H PHE A 4 5.210 1.946 -3.623 1.00 0.00 H new ATOM 0 HA PHE A 4 7.440 1.016 -2.109 1.00 0.00 H new ATOM 0 HB2 PHE A 4 8.558 2.970 -3.015 1.00 0.00 H new ATOM 0 HB3 PHE A 4 7.612 2.207 -4.277 1.00 0.00 H new ATOM 0 HD1 PHE A 4 7.561 5.018 -1.837 1.00 0.00 H new ATOM 0 HD2 PHE A 4 5.981 3.430 -5.461 1.00 0.00 H new ATOM 0 HE1 PHE A 4 6.443 7.159 -2.287 1.00 0.00 H new ATOM 0 HE2 PHE A 4 4.859 5.568 -5.912 1.00 0.00 H new ATOM 0 HZ PHE A 4 5.087 7.436 -4.324 1.00 0.00 H new ATOM 60 N ARG A 5 5.571 3.354 -0.820 1.00 0.00 N ATOM 61 CA ARG A 5 5.321 4.132 0.386 1.00 0.00 C ATOM 62 C ARG A 5 4.768 3.256 1.507 1.00 0.00 C ATOM 63 O ARG A 5 5.114 3.437 2.673 1.00 0.00 O ATOM 64 CB ARG A 5 4.349 5.273 0.086 1.00 0.00 C ATOM 65 CG ARG A 5 4.257 6.297 1.203 1.00 0.00 C ATOM 66 CD ARG A 5 5.408 7.289 1.148 1.00 0.00 C ATOM 67 NE ARG A 5 5.019 8.543 0.508 1.00 0.00 N ATOM 68 CZ ARG A 5 4.448 9.562 1.150 1.00 0.00 C ATOM 69 NH1 ARG A 5 4.194 9.480 2.451 1.00 0.00 N ATOM 70 NH2 ARG A 5 4.129 10.666 0.488 1.00 0.00 N ATOM 0 H ARG A 5 4.815 3.382 -1.504 1.00 0.00 H new ATOM 0 HA ARG A 5 6.272 4.548 0.719 1.00 0.00 H new ATOM 0 HB2 ARG A 5 4.660 5.774 -0.831 1.00 0.00 H new ATOM 0 HB3 ARG A 5 3.358 4.857 -0.098 1.00 0.00 H new ATOM 0 HG2 ARG A 5 3.310 6.832 1.130 1.00 0.00 H new ATOM 0 HG3 ARG A 5 4.261 5.787 2.166 1.00 0.00 H new ATOM 0 HD2 ARG A 5 5.760 7.492 2.159 1.00 0.00 H new ATOM 0 HD3 ARG A 5 6.242 6.847 0.603 1.00 0.00 H new ATOM 0 HE ARG A 5 5.195 8.645 -0.491 1.00 0.00 H new ATOM 0 HH11 ARG A 5 4.436 8.633 2.966 1.00 0.00 H new ATOM 0 HH12 ARG A 5 3.757 10.264 2.936 1.00 0.00 H new ATOM 0 HH21 ARG A 5 4.321 10.735 -0.511 1.00 0.00 H new ATOM 0 HH22 ARG A 5 3.692 11.446 0.978 1.00 0.00 H new ATOM 84 N HIS A 6 3.909 2.307 1.146 1.00 0.00 N ATOM 85 CA HIS A 6 3.312 1.408 2.132 1.00 0.00 C ATOM 86 C HIS A 6 4.360 0.466 2.704 1.00 0.00 C ATOM 87 O HIS A 6 4.424 0.246 3.914 1.00 0.00 O ATOM 88 CB HIS A 6 2.190 0.582 1.502 1.00 0.00 C ATOM 89 CG HIS A 6 1.112 1.403 0.873 1.00 0.00 C ATOM 90 ND1 HIS A 6 0.343 2.317 1.556 1.00 0.00 N ATOM 91 CD2 HIS A 6 0.679 1.430 -0.409 1.00 0.00 C ATOM 92 CE1 HIS A 6 -0.517 2.860 0.684 1.00 0.00 C ATOM 93 NE2 HIS A 6 -0.352 2.356 -0.524 1.00 0.00 N ATOM 0 H HIS A 6 3.611 2.140 0.185 1.00 0.00 H new ATOM 0 HA HIS A 6 2.902 2.022 2.933 1.00 0.00 H new ATOM 0 HB2 HIS A 6 2.618 -0.077 0.747 1.00 0.00 H new ATOM 0 HB3 HIS A 6 1.748 -0.055 2.268 1.00 0.00 H new ATOM 0 HD1 HIS A 6 0.415 2.541 2.548 1.00 0.00 H new ATOM 0 HD2 HIS A 6 1.072 0.828 -1.215 1.00 0.00 H new ATOM 0 HE1 HIS A 6 -1.250 3.612 0.937 1.00 0.00 H new ATOM 101 N HIS A 7 5.171 -0.095 1.819 1.00 0.00 N ATOM 102 CA HIS A 7 6.215 -1.026 2.215 1.00 0.00 C ATOM 103 C HIS A 7 7.503 -0.288 2.567 1.00 0.00 C ATOM 104 O HIS A 7 7.870 0.688 1.912 1.00 0.00 O ATOM 105 CB HIS A 7 6.472 -2.030 1.092 1.00 0.00 C ATOM 106 CG HIS A 7 5.267 -2.846 0.730 1.00 0.00 C ATOM 107 ND1 HIS A 7 5.088 -4.157 1.113 1.00 0.00 N ATOM 108 CD2 HIS A 7 4.171 -2.519 -0.005 1.00 0.00 C ATOM 109 CE1 HIS A 7 3.920 -4.576 0.607 1.00 0.00 C ATOM 110 NE2 HIS A 7 3.327 -3.622 -0.081 1.00 0.00 N ATOM 0 H HIS A 7 5.124 0.081 0.815 1.00 0.00 H new ATOM 0 HA HIS A 7 5.878 -1.560 3.103 1.00 0.00 H new ATOM 0 HB2 HIS A 7 6.816 -1.493 0.208 1.00 0.00 H new ATOM 0 HB3 HIS A 7 7.278 -2.700 1.392 1.00 0.00 H new ATOM 0 HD1 HIS A 7 5.730 -4.710 1.681 1.00 0.00 H new ATOM 0 HD2 HIS A 7 3.985 -1.556 -0.458 1.00 0.00 H new ATOM 0 HE1 HIS A 7 3.517 -5.568 0.745 1.00 0.00 H new ATOM 118 N SER A 8 8.180 -0.759 3.607 1.00 0.00 N ATOM 119 CA SER A 8 9.427 -0.146 4.051 1.00 0.00 C ATOM 120 C SER A 8 10.583 -1.139 3.970 1.00 0.00 C ATOM 121 O SER A 8 10.483 -2.263 4.461 1.00 0.00 O ATOM 122 CB SER A 8 9.283 0.368 5.484 1.00 0.00 C ATOM 123 OG SER A 8 10.526 0.823 5.990 1.00 0.00 O ATOM 0 H SER A 8 7.887 -1.564 4.160 1.00 0.00 H new ATOM 0 HA SER A 8 9.646 0.692 3.390 1.00 0.00 H new ATOM 0 HB2 SER A 8 8.557 1.180 5.511 1.00 0.00 H new ATOM 0 HB3 SER A 8 8.896 -0.427 6.122 1.00 0.00 H new ATOM 0 HG SER A 8 10.407 1.148 6.907 1.00 0.00 H new ATOM 129 N GLY A 9 11.678 -0.714 3.350 1.00 0.00 N ATOM 130 CA GLY A 9 12.838 -1.576 3.216 1.00 0.00 C ATOM 131 C GLY A 9 12.655 -2.634 2.146 1.00 0.00 C ATOM 132 O GLY A 9 11.553 -2.817 1.627 1.00 0.00 O ATOM 0 H GLY A 9 11.783 0.213 2.937 1.00 0.00 H new ATOM 0 HA2 GLY A 9 13.712 -0.969 2.977 1.00 0.00 H new ATOM 0 HA3 GLY A 9 13.038 -2.061 4.171 1.00 0.00 H new ATOM 136 N TYR A 10 13.737 -3.332 1.816 1.00 0.00 N ATOM 137 CA TYR A 10 13.691 -4.379 0.802 1.00 0.00 C ATOM 138 C TYR A 10 14.769 -5.430 1.056 1.00 0.00 C ATOM 139 O TYR A 10 15.422 -5.360 2.117 1.00 0.00 O ATOM 140 CB TYR A 10 13.866 -3.782 -0.597 1.00 0.00 C ATOM 141 CG TYR A 10 14.833 -2.619 -0.653 1.00 0.00 C ATOM 142 CD1 TYR A 10 16.067 -2.685 -0.017 1.00 0.00 C ATOM 143 CD2 TYR A 10 14.512 -1.457 -1.342 1.00 0.00 C ATOM 144 CE1 TYR A 10 16.953 -1.623 -0.067 1.00 0.00 C ATOM 145 CE2 TYR A 10 15.392 -0.393 -1.397 1.00 0.00 C ATOM 146 CZ TYR A 10 16.610 -0.480 -0.758 1.00 0.00 C ATOM 147 OH TYR A 10 17.489 0.576 -0.810 1.00 0.00 O ATOM 0 H TYR A 10 14.656 -3.191 2.236 1.00 0.00 H new ATOM 0 HA TYR A 10 12.715 -4.860 0.862 1.00 0.00 H new ATOM 0 HB2 TYR A 10 14.213 -4.563 -1.273 1.00 0.00 H new ATOM 0 HB3 TYR A 10 12.894 -3.451 -0.964 1.00 0.00 H new ATOM 0 HD1 TYR A 10 16.339 -3.579 0.525 1.00 0.00 H new ATOM 0 HD2 TYR A 10 13.558 -1.384 -1.843 1.00 0.00 H new ATOM 0 HE1 TYR A 10 17.908 -1.689 0.433 1.00 0.00 H new ATOM 0 HE2 TYR A 10 15.126 0.503 -1.938 1.00 0.00 H new ATOM 0 HH TYR A 10 17.096 1.303 -1.337 1.00 0.00 H new HETATM 157 N NH2 A 11 14.958 -6.373 0.135 1.00 0.00 N TER 160 NH2 A 11 ATOM 161 N ASP B 1 0.788 -7.211 0.876 1.00 0.00 N ATOM 162 CA ASP B 1 -0.514 -6.589 0.513 1.00 0.00 C ATOM 163 C ASP B 1 -0.372 -5.677 -0.702 1.00 0.00 C ATOM 164 O ASP B 1 0.733 -5.276 -1.061 1.00 0.00 O ATOM 165 CB ASP B 1 -1.023 -5.793 1.715 1.00 0.00 C ATOM 166 CG ASP B 1 -1.460 -6.686 2.859 1.00 0.00 C ATOM 167 OD1 ASP B 1 -1.533 -6.191 4.004 1.00 0.00 O ATOM 168 OD2 ASP B 1 -1.730 -7.879 2.611 1.00 0.00 O ATOM 0 H1 ASP B 1 0.726 -8.242 0.756 1.00 0.00 H new ATOM 0 H2 ASP B 1 1.536 -6.835 0.259 1.00 0.00 H new ATOM 0 H3 ASP B 1 1.013 -6.991 1.867 1.00 0.00 H new ATOM 0 HA ASP B 1 -1.225 -7.373 0.251 1.00 0.00 H new ATOM 0 HB2 ASP B 1 -0.237 -5.122 2.062 1.00 0.00 H new ATOM 0 HB3 ASP B 1 -1.861 -5.169 1.405 1.00 0.00 H new ATOM 175 N ALA B 2 -1.498 -5.355 -1.329 1.00 0.00 N ATOM 176 CA ALA B 2 -1.498 -4.493 -2.504 1.00 0.00 C ATOM 177 C ALA B 2 -2.260 -3.199 -2.242 1.00 0.00 C ATOM 178 O ALA B 2 -2.769 -2.975 -1.144 1.00 0.00 O ATOM 179 CB ALA B 2 -2.094 -5.225 -3.695 1.00 0.00 C ATOM 0 H ALA B 2 -2.422 -5.678 -1.043 1.00 0.00 H new ATOM 0 HA ALA B 2 -0.464 -4.233 -2.729 1.00 0.00 H new ATOM 0 HB1 ALA B 2 -2.088 -4.569 -4.566 1.00 0.00 H new ATOM 0 HB2 ALA B 2 -1.503 -6.116 -3.908 1.00 0.00 H new ATOM 0 HB3 ALA B 2 -3.120 -5.516 -3.467 1.00 0.00 H new ATOM 185 N GLU B 3 -2.331 -2.352 -3.263 1.00 0.00 N ATOM 186 CA GLU B 3 -3.020 -1.069 -3.161 1.00 0.00 C ATOM 187 C GLU B 3 -4.438 -1.236 -2.619 1.00 0.00 C ATOM 188 O GLU B 3 -4.910 -0.412 -1.836 1.00 0.00 O ATOM 189 CB GLU B 3 -3.064 -0.386 -4.529 1.00 0.00 C ATOM 190 CG GLU B 3 -3.348 1.106 -4.457 1.00 0.00 C ATOM 191 CD GLU B 3 -2.145 1.905 -4.003 1.00 0.00 C ATOM 192 OE1 GLU B 3 -1.307 1.344 -3.266 1.00 0.00 O ATOM 193 OE2 GLU B 3 -2.036 3.088 -4.386 1.00 0.00 O ATOM 0 H GLU B 3 -1.917 -2.532 -4.178 1.00 0.00 H new ATOM 0 HA GLU B 3 -2.462 -0.447 -2.461 1.00 0.00 H new ATOM 0 HB2 GLU B 3 -2.111 -0.542 -5.034 1.00 0.00 H new ATOM 0 HB3 GLU B 3 -3.830 -0.864 -5.140 1.00 0.00 H new ATOM 0 HG2 GLU B 3 -3.666 1.460 -5.438 1.00 0.00 H new ATOM 0 HG3 GLU B 3 -4.177 1.282 -3.771 1.00 0.00 H new ATOM 200 N PHE B 4 -5.113 -2.298 -3.037 1.00 0.00 N ATOM 201 CA PHE B 4 -6.474 -2.552 -2.583 1.00 0.00 C ATOM 202 C PHE B 4 -6.484 -2.951 -1.111 1.00 0.00 C ATOM 203 O PHE B 4 -7.446 -2.683 -0.391 1.00 0.00 O ATOM 204 CB PHE B 4 -7.144 -3.633 -3.440 1.00 0.00 C ATOM 205 CG PHE B 4 -6.571 -5.009 -3.261 1.00 0.00 C ATOM 206 CD1 PHE B 4 -7.082 -5.869 -2.301 1.00 0.00 C ATOM 207 CD2 PHE B 4 -5.525 -5.448 -4.058 1.00 0.00 C ATOM 208 CE1 PHE B 4 -6.561 -7.139 -2.139 1.00 0.00 C ATOM 209 CE2 PHE B 4 -4.999 -6.716 -3.901 1.00 0.00 C ATOM 210 CZ PHE B 4 -5.518 -7.562 -2.940 1.00 0.00 C ATOM 0 H PHE B 4 -4.744 -2.994 -3.685 1.00 0.00 H new ATOM 0 HA PHE B 4 -7.045 -1.630 -2.693 1.00 0.00 H new ATOM 0 HB2 PHE B 4 -8.207 -3.661 -3.202 1.00 0.00 H new ATOM 0 HB3 PHE B 4 -7.060 -3.351 -4.490 1.00 0.00 H new ATOM 0 HD1 PHE B 4 -7.897 -5.543 -1.672 1.00 0.00 H new ATOM 0 HD2 PHE B 4 -5.116 -4.791 -4.811 1.00 0.00 H new ATOM 0 HE1 PHE B 4 -6.969 -7.799 -1.388 1.00 0.00 H new ATOM 0 HE2 PHE B 4 -4.184 -7.045 -4.528 1.00 0.00 H new ATOM 0 HZ PHE B 4 -5.109 -8.554 -2.815 1.00 0.00 H new ATOM 220 N ARG B 5 -5.399 -3.576 -0.666 1.00 0.00 N ATOM 221 CA ARG B 5 -5.275 -3.993 0.725 1.00 0.00 C ATOM 222 C ARG B 5 -4.967 -2.794 1.610 1.00 0.00 C ATOM 223 O ARG B 5 -5.539 -2.636 2.689 1.00 0.00 O ATOM 224 CB ARG B 5 -4.161 -5.026 0.875 1.00 0.00 C ATOM 225 CG ARG B 5 -4.475 -6.369 0.245 1.00 0.00 C ATOM 226 CD ARG B 5 -5.633 -7.060 0.948 1.00 0.00 C ATOM 227 NE ARG B 5 -5.267 -7.510 2.289 1.00 0.00 N ATOM 228 CZ ARG B 5 -4.709 -8.692 2.553 1.00 0.00 C ATOM 229 NH1 ARG B 5 -4.449 -9.547 1.571 1.00 0.00 N ATOM 230 NH2 ARG B 5 -4.408 -9.017 3.803 1.00 0.00 N ATOM 0 H ARG B 5 -4.594 -3.805 -1.249 1.00 0.00 H new ATOM 0 HA ARG B 5 -6.222 -4.437 1.032 1.00 0.00 H new ATOM 0 HB2 ARG B 5 -3.250 -4.630 0.426 1.00 0.00 H new ATOM 0 HB3 ARG B 5 -3.956 -5.173 1.935 1.00 0.00 H new ATOM 0 HG2 ARG B 5 -4.719 -6.229 -0.808 1.00 0.00 H new ATOM 0 HG3 ARG B 5 -3.592 -7.006 0.286 1.00 0.00 H new ATOM 0 HD2 ARG B 5 -6.479 -6.375 1.013 1.00 0.00 H new ATOM 0 HD3 ARG B 5 -5.960 -7.914 0.355 1.00 0.00 H new ATOM 0 HE ARG B 5 -5.450 -6.881 3.071 1.00 0.00 H new ATOM 0 HH11 ARG B 5 -4.676 -9.301 0.607 1.00 0.00 H new ATOM 0 HH12 ARG B 5 -4.022 -10.449 1.780 1.00 0.00 H new ATOM 0 HH21 ARG B 5 -4.603 -8.363 4.561 1.00 0.00 H new ATOM 0 HH22 ARG B 5 -3.981 -9.921 4.006 1.00 0.00 H new ATOM 244 N HIS B 6 -4.053 -1.956 1.137 1.00 0.00 N ATOM 245 CA HIS B 6 -3.649 -0.765 1.874 1.00 0.00 C ATOM 246 C HIS B 6 -4.784 0.249 1.921 1.00 0.00 C ATOM 247 O HIS B 6 -5.012 0.899 2.941 1.00 0.00 O ATOM 248 CB HIS B 6 -2.424 -0.124 1.222 1.00 0.00 C ATOM 249 CG HIS B 6 -1.318 -1.088 0.925 1.00 0.00 C ATOM 250 ND1 HIS B 6 -0.651 -1.821 1.883 1.00 0.00 N ATOM 251 CD2 HIS B 6 -0.759 -1.428 -0.261 1.00 0.00 C ATOM 252 CE1 HIS B 6 0.274 -2.566 1.259 1.00 0.00 C ATOM 253 NE2 HIS B 6 0.246 -2.364 -0.043 1.00 0.00 N ATOM 0 H HIS B 6 -3.576 -2.080 0.244 1.00 0.00 H new ATOM 0 HA HIS B 6 -3.399 -1.068 2.891 1.00 0.00 H new ATOM 0 HB2 HIS B 6 -2.730 0.359 0.294 1.00 0.00 H new ATOM 0 HB3 HIS B 6 -2.044 0.659 1.878 1.00 0.00 H new ATOM 0 HD1 HIS B 6 -0.829 -1.801 2.887 1.00 0.00 H new ATOM 0 HD2 HIS B 6 -1.048 -1.034 -1.224 1.00 0.00 H new ATOM 0 HE1 HIS B 6 0.952 -3.242 1.758 1.00 0.00 H new ATOM 261 N HIS B 7 -5.487 0.380 0.804 1.00 0.00 N ATOM 262 CA HIS B 7 -6.597 1.318 0.702 1.00 0.00 C ATOM 263 C HIS B 7 -7.925 0.624 0.985 1.00 0.00 C ATOM 264 O HIS B 7 -8.247 -0.395 0.373 1.00 0.00 O ATOM 265 CB HIS B 7 -6.622 1.954 -0.690 1.00 0.00 C ATOM 266 CG HIS B 7 -5.401 2.764 -1.003 1.00 0.00 C ATOM 267 ND1 HIS B 7 -5.396 4.138 -1.098 1.00 0.00 N ATOM 268 CD2 HIS B 7 -4.123 2.368 -1.242 1.00 0.00 C ATOM 269 CE1 HIS B 7 -4.147 4.526 -1.391 1.00 0.00 C ATOM 270 NE2 HIS B 7 -3.336 3.490 -1.490 1.00 0.00 N ATOM 0 H HIS B 7 -5.307 -0.153 -0.047 1.00 0.00 H new ATOM 0 HA HIS B 7 -6.454 2.099 1.449 1.00 0.00 H new ATOM 0 HB2 HIS B 7 -6.727 1.168 -1.437 1.00 0.00 H new ATOM 0 HB3 HIS B 7 -7.502 2.592 -0.773 1.00 0.00 H new ATOM 0 HD1 HIS B 7 -6.200 4.752 -0.968 1.00 0.00 H new ATOM 0 HD2 HIS B 7 -3.773 1.346 -1.240 1.00 0.00 H new ATOM 0 HE1 HIS B 7 -3.844 5.553 -1.528 1.00 0.00 H new ATOM 278 N SER B 8 -8.691 1.179 1.919 1.00 0.00 N ATOM 279 CA SER B 8 -9.984 0.612 2.286 1.00 0.00 C ATOM 280 C SER B 8 -11.058 1.006 1.278 1.00 0.00 C ATOM 281 O SER B 8 -11.092 2.140 0.803 1.00 0.00 O ATOM 282 CB SER B 8 -10.389 1.077 3.686 1.00 0.00 C ATOM 283 OG SER B 8 -11.482 0.323 4.177 1.00 0.00 O ATOM 0 H SER B 8 -8.438 2.021 2.436 1.00 0.00 H new ATOM 0 HA SER B 8 -9.889 -0.474 2.283 1.00 0.00 H new ATOM 0 HB2 SER B 8 -9.542 0.979 4.364 1.00 0.00 H new ATOM 0 HB3 SER B 8 -10.655 2.134 3.659 1.00 0.00 H new ATOM 0 HG SER B 8 -11.720 0.638 5.074 1.00 0.00 H new ATOM 289 N GLY B 9 -11.934 0.060 0.955 1.00 0.00 N ATOM 290 CA GLY B 9 -12.997 0.325 0.004 1.00 0.00 C ATOM 291 C GLY B 9 -14.167 1.059 0.632 1.00 0.00 C ATOM 292 O GLY B 9 -14.101 1.469 1.791 1.00 0.00 O ATOM 0 H GLY B 9 -11.926 -0.886 1.336 1.00 0.00 H new ATOM 0 HA2 GLY B 9 -12.602 0.916 -0.822 1.00 0.00 H new ATOM 0 HA3 GLY B 9 -13.347 -0.617 -0.417 1.00 0.00 H new ATOM 296 N TYR B 10 -15.241 1.223 -0.135 1.00 0.00 N ATOM 297 CA TYR B 10 -16.430 1.912 0.351 1.00 0.00 C ATOM 298 C TYR B 10 -17.138 1.087 1.420 1.00 0.00 C ATOM 299 O TYR B 10 -16.521 0.129 1.934 1.00 0.00 O ATOM 300 CB TYR B 10 -17.388 2.197 -0.805 1.00 0.00 C ATOM 301 CG TYR B 10 -16.790 3.068 -1.888 1.00 0.00 C ATOM 302 CD1 TYR B 10 -16.116 2.504 -2.965 1.00 0.00 C ATOM 303 CD2 TYR B 10 -16.897 4.451 -1.832 1.00 0.00 C ATOM 304 CE1 TYR B 10 -15.567 3.295 -3.955 1.00 0.00 C ATOM 305 CE2 TYR B 10 -16.349 5.249 -2.818 1.00 0.00 C ATOM 306 CZ TYR B 10 -15.686 4.666 -3.878 1.00 0.00 C ATOM 307 OH TYR B 10 -15.140 5.459 -4.862 1.00 0.00 O ATOM 0 H TYR B 10 -15.311 0.888 -1.096 1.00 0.00 H new ATOM 0 HA TYR B 10 -16.115 2.857 0.795 1.00 0.00 H new ATOM 0 HB2 TYR B 10 -17.705 1.251 -1.245 1.00 0.00 H new ATOM 0 HB3 TYR B 10 -18.282 2.682 -0.413 1.00 0.00 H new ATOM 0 HD1 TYR B 10 -16.020 1.430 -3.029 1.00 0.00 H new ATOM 0 HD2 TYR B 10 -17.417 4.911 -1.004 1.00 0.00 H new ATOM 0 HE1 TYR B 10 -15.047 2.841 -4.786 1.00 0.00 H new ATOM 0 HE2 TYR B 10 -16.439 6.324 -2.759 1.00 0.00 H new ATOM 0 HH TYR B 10 -15.314 6.401 -4.657 1.00 0.00 H new HETATM 317 N NH2 B 11 -18.380 1.427 1.760 1.00 0.00 N TER 320 NH2 B 11 HETATM 321 ZN ZN A 101 1.612 -3.437 -1.159 1.00 0.00 ZN HETATM 322 ZN ZN A 102 -1.485 2.950 -2.146 1.00 0.00 ZN