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+ -120:sc= 0.0409 (180deg=-0.0878) 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+ -114:sc= 0.0315 (180deg=-0.015) 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 -0.842 7.042 -1.199 1.00 0.00 N ATOM 2 CA ASP A 1 0.446 6.316 -1.058 1.00 0.00 C ATOM 3 C ASP A 1 0.527 5.147 -2.035 1.00 0.00 C ATOM 4 O ASP A 1 -0.496 4.661 -2.520 1.00 0.00 O ATOM 5 CB ASP A 1 0.567 5.813 0.382 1.00 0.00 C ATOM 6 CG ASP A 1 0.617 6.947 1.386 1.00 0.00 C ATOM 7 OD1 ASP A 1 0.936 8.085 0.982 1.00 0.00 O ATOM 8 OD2 ASP A 1 0.337 6.697 2.578 1.00 0.00 O ATOM 0 H1 ASP A 1 -0.656 8.032 -1.459 1.00 0.00 H new ATOM 0 H2 ASP A 1 -1.415 6.591 -1.941 1.00 0.00 H new ATOM 0 H3 ASP A 1 -1.358 7.012 -0.297 1.00 0.00 H new ATOM 0 HA ASP A 1 1.268 6.994 -1.288 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -0.280 5.166 0.611 1.00 0.00 H new ATOM 0 HB3 ASP A 1 1.467 5.206 0.478 1.00 0.00 H new ATOM 15 N ALA A 2 1.747 4.702 -2.320 1.00 0.00 N ATOM 16 CA ALA A 2 1.961 3.592 -3.240 1.00 0.00 C ATOM 17 C ALA A 2 2.660 2.430 -2.541 1.00 0.00 C ATOM 18 O ALA A 2 2.988 2.511 -1.356 1.00 0.00 O ATOM 19 CB ALA A 2 2.769 4.052 -4.443 1.00 0.00 C ATOM 0 H ALA A 2 2.602 5.094 -1.926 1.00 0.00 H new ATOM 0 HA ALA A 2 0.988 3.243 -3.584 1.00 0.00 H new ATOM 0 HB1 ALA A 2 2.921 3.213 -5.122 1.00 0.00 H new ATOM 0 HB2 ALA A 2 2.230 4.845 -4.962 1.00 0.00 H new ATOM 0 HB3 ALA A 2 3.736 4.429 -4.109 1.00 0.00 H new ATOM 25 N GLU A 3 2.883 1.351 -3.282 1.00 0.00 N ATOM 26 CA GLU A 3 3.541 0.166 -2.738 1.00 0.00 C ATOM 27 C GLU A 3 4.862 0.532 -2.066 1.00 0.00 C ATOM 28 O GLU A 3 5.204 -0.003 -1.013 1.00 0.00 O ATOM 29 CB GLU A 3 3.786 -0.858 -3.848 1.00 0.00 C ATOM 30 CG GLU A 3 3.882 -2.290 -3.348 1.00 0.00 C ATOM 31 CD GLU A 3 2.538 -2.853 -2.932 1.00 0.00 C ATOM 32 OE1 GLU A 3 1.647 -2.054 -2.579 1.00 0.00 O ATOM 33 OE2 GLU A 3 2.375 -4.091 -2.965 1.00 0.00 O ATOM 0 H GLU A 3 2.618 1.271 -4.264 1.00 0.00 H new ATOM 0 HA GLU A 3 2.884 -0.270 -1.986 1.00 0.00 H new ATOM 0 HB2 GLU A 3 2.979 -0.790 -4.577 1.00 0.00 H new ATOM 0 HB3 GLU A 3 4.708 -0.602 -4.369 1.00 0.00 H new ATOM 0 HG2 GLU A 3 4.308 -2.917 -4.132 1.00 0.00 H new ATOM 0 HG3 GLU A 3 4.567 -2.330 -2.501 1.00 0.00 H new ATOM 40 N PHE A 4 5.594 1.454 -2.675 1.00 0.00 N ATOM 41 CA PHE A 4 6.870 1.893 -2.124 1.00 0.00 C ATOM 42 C PHE A 4 6.653 2.661 -0.826 1.00 0.00 C ATOM 43 O PHE A 4 7.465 2.590 0.095 1.00 0.00 O ATOM 44 CB PHE A 4 7.611 2.776 -3.132 1.00 0.00 C ATOM 45 CG PHE A 4 6.889 4.052 -3.458 1.00 0.00 C ATOM 46 CD1 PHE A 4 6.984 5.150 -2.619 1.00 0.00 C ATOM 47 CD2 PHE A 4 6.115 4.153 -4.603 1.00 0.00 C ATOM 48 CE1 PHE A 4 6.321 6.327 -2.917 1.00 0.00 C ATOM 49 CE2 PHE A 4 5.451 5.326 -4.906 1.00 0.00 C ATOM 50 CZ PHE A 4 5.555 6.415 -4.061 1.00 0.00 C ATOM 0 H PHE A 4 5.329 1.911 -3.547 1.00 0.00 H new ATOM 0 HA PHE A 4 7.475 1.010 -1.915 1.00 0.00 H new ATOM 0 HB2 PHE A 4 8.597 3.017 -2.735 1.00 0.00 H new ATOM 0 HB3 PHE A 4 7.767 2.211 -4.051 1.00 0.00 H new ATOM 0 HD1 PHE A 4 7.582 5.087 -1.722 1.00 0.00 H new ATOM 0 HD2 PHE A 4 6.030 3.305 -5.266 1.00 0.00 H new ATOM 0 HE1 PHE A 4 6.403 7.176 -2.255 1.00 0.00 H new ATOM 0 HE2 PHE A 4 4.851 5.392 -5.802 1.00 0.00 H new ATOM 0 HZ PHE A 4 5.037 7.333 -4.296 1.00 0.00 H new ATOM 60 N ARG A 5 5.546 3.391 -0.766 1.00 0.00 N ATOM 61 CA ARG A 5 5.208 4.175 0.414 1.00 0.00 C ATOM 62 C ARG A 5 4.703 3.273 1.533 1.00 0.00 C ATOM 63 O ARG A 5 5.052 3.456 2.699 1.00 0.00 O ATOM 64 CB ARG A 5 4.153 5.222 0.061 1.00 0.00 C ATOM 65 CG ARG A 5 3.969 6.289 1.129 1.00 0.00 C ATOM 66 CD ARG A 5 4.174 7.685 0.562 1.00 0.00 C ATOM 67 NE ARG A 5 3.430 8.697 1.307 1.00 0.00 N ATOM 68 CZ ARG A 5 3.508 10.004 1.063 1.00 0.00 C ATOM 69 NH1 ARG A 5 4.291 10.458 0.093 1.00 0.00 N ATOM 70 NH2 ARG A 5 2.800 10.858 1.790 1.00 0.00 N ATOM 0 H ARG A 5 4.866 3.456 -1.523 1.00 0.00 H new ATOM 0 HA ARG A 5 6.108 4.682 0.763 1.00 0.00 H new ATOM 0 HB2 ARG A 5 4.431 5.703 -0.877 1.00 0.00 H new ATOM 0 HB3 ARG A 5 3.200 4.722 -0.108 1.00 0.00 H new ATOM 0 HG2 ARG A 5 2.968 6.211 1.554 1.00 0.00 H new ATOM 0 HG3 ARG A 5 4.675 6.118 1.942 1.00 0.00 H new ATOM 0 HD2 ARG A 5 5.236 7.930 0.580 1.00 0.00 H new ATOM 0 HD3 ARG A 5 3.861 7.701 -0.482 1.00 0.00 H new ATOM 0 HE ARG A 5 2.815 8.385 2.058 1.00 0.00 H new ATOM 0 HH11 ARG A 5 4.837 9.805 -0.470 1.00 0.00 H new ATOM 0 HH12 ARG A 5 4.347 11.460 -0.090 1.00 0.00 H new ATOM 0 HH21 ARG A 5 2.196 10.514 2.536 1.00 0.00 H new ATOM 0 HH22 ARG A 5 2.860 11.859 1.603 1.00 0.00 H new ATOM 84 N HIS A 6 3.881 2.295 1.168 1.00 0.00 N ATOM 85 CA HIS A 6 3.327 1.356 2.139 1.00 0.00 C ATOM 86 C HIS A 6 4.410 0.423 2.661 1.00 0.00 C ATOM 87 O HIS A 6 4.506 0.170 3.862 1.00 0.00 O ATOM 88 CB HIS A 6 2.217 0.521 1.502 1.00 0.00 C ATOM 89 CG HIS A 6 1.123 1.332 0.889 1.00 0.00 C ATOM 90 ND1 HIS A 6 0.313 2.193 1.593 1.00 0.00 N ATOM 91 CD2 HIS A 6 0.711 1.397 -0.400 1.00 0.00 C ATOM 92 CE1 HIS A 6 -0.550 2.743 0.728 1.00 0.00 C ATOM 93 NE2 HIS A 6 -0.349 2.295 -0.497 1.00 0.00 N ATOM 0 H HIS A 6 3.583 2.131 0.206 1.00 0.00 H new ATOM 0 HA HIS A 6 2.918 1.935 2.967 1.00 0.00 H new ATOM 0 HB2 HIS A 6 2.653 -0.120 0.736 1.00 0.00 H new ATOM 0 HB3 HIS A 6 1.788 -0.134 2.260 1.00 0.00 H new ATOM 0 HD1 HIS A 6 0.361 2.379 2.595 1.00 0.00 H new ATOM 0 HD2 HIS A 6 1.137 0.841 -1.222 1.00 0.00 H new ATOM 0 HE1 HIS A 6 -1.311 3.460 0.998 1.00 0.00 H new ATOM 101 N HIS A 7 5.211 -0.095 1.742 1.00 0.00 N ATOM 102 CA HIS A 7 6.282 -1.017 2.085 1.00 0.00 C ATOM 103 C HIS A 7 7.589 -0.273 2.338 1.00 0.00 C ATOM 104 O HIS A 7 7.804 0.824 1.821 1.00 0.00 O ATOM 105 CB HIS A 7 6.470 -2.039 0.965 1.00 0.00 C ATOM 106 CG HIS A 7 5.248 -2.863 0.695 1.00 0.00 C ATOM 107 ND1 HIS A 7 5.056 -4.134 1.188 1.00 0.00 N ATOM 108 CD2 HIS A 7 4.142 -2.578 -0.043 1.00 0.00 C ATOM 109 CE1 HIS A 7 3.870 -4.572 0.745 1.00 0.00 C ATOM 110 NE2 HIS A 7 3.278 -3.667 -0.008 1.00 0.00 N ATOM 0 H HIS A 7 5.138 0.110 0.745 1.00 0.00 H new ATOM 0 HA HIS A 7 6.004 -1.535 3.003 1.00 0.00 H new ATOM 0 HB2 HIS A 7 6.755 -1.517 0.052 1.00 0.00 H new ATOM 0 HB3 HIS A 7 7.295 -2.702 1.224 1.00 0.00 H new ATOM 0 HD1 HIS A 7 5.702 -4.651 1.785 1.00 0.00 H new ATOM 0 HD2 HIS A 7 3.963 -1.653 -0.572 1.00 0.00 H new ATOM 0 HE1 HIS A 7 3.453 -5.541 0.975 1.00 0.00 H new ATOM 118 N SER A 8 8.459 -0.882 3.135 1.00 0.00 N ATOM 119 CA SER A 8 9.748 -0.287 3.462 1.00 0.00 C ATOM 120 C SER A 8 10.860 -1.329 3.383 1.00 0.00 C ATOM 121 O SER A 8 10.603 -2.531 3.455 1.00 0.00 O ATOM 122 CB SER A 8 9.710 0.328 4.862 1.00 0.00 C ATOM 123 OG SER A 8 9.638 -0.677 5.859 1.00 0.00 O ATOM 0 H SER A 8 8.294 -1.791 3.568 1.00 0.00 H new ATOM 0 HA SER A 8 9.954 0.498 2.734 1.00 0.00 H new ATOM 0 HB2 SER A 8 10.600 0.937 5.019 1.00 0.00 H new ATOM 0 HB3 SER A 8 8.850 0.992 4.948 1.00 0.00 H new ATOM 0 HG SER A 8 9.617 -0.258 6.745 1.00 0.00 H new ATOM 129 N GLY A 9 12.094 -0.861 3.231 1.00 0.00 N ATOM 130 CA GLY A 9 13.224 -1.768 3.142 1.00 0.00 C ATOM 131 C GLY A 9 13.141 -2.681 1.936 1.00 0.00 C ATOM 132 O GLY A 9 12.751 -2.252 0.850 1.00 0.00 O ATOM 0 H GLY A 9 12.332 0.129 3.168 1.00 0.00 H new ATOM 0 HA2 GLY A 9 14.147 -1.190 3.093 1.00 0.00 H new ATOM 0 HA3 GLY A 9 13.273 -2.372 4.048 1.00 0.00 H new ATOM 136 N TYR A 10 13.507 -3.945 2.125 1.00 0.00 N ATOM 137 CA TYR A 10 13.472 -4.922 1.044 1.00 0.00 C ATOM 138 C TYR A 10 12.205 -5.767 1.114 1.00 0.00 C ATOM 139 O TYR A 10 11.929 -6.329 2.195 1.00 0.00 O ATOM 140 CB TYR A 10 14.706 -5.824 1.101 1.00 0.00 C ATOM 141 CG TYR A 10 16.013 -5.075 0.968 1.00 0.00 C ATOM 142 CD1 TYR A 10 16.672 -4.585 2.087 1.00 0.00 C ATOM 143 CD2 TYR A 10 16.584 -4.856 -0.280 1.00 0.00 C ATOM 144 CE1 TYR A 10 17.866 -3.898 1.968 1.00 0.00 C ATOM 145 CE2 TYR A 10 17.779 -4.171 -0.406 1.00 0.00 C ATOM 146 CZ TYR A 10 18.415 -3.695 0.720 1.00 0.00 C ATOM 147 OH TYR A 10 19.603 -3.013 0.598 1.00 0.00 O ATOM 0 H TYR A 10 13.831 -4.316 3.018 1.00 0.00 H new ATOM 0 HA TYR A 10 13.472 -4.379 0.099 1.00 0.00 H new ATOM 0 HB2 TYR A 10 14.704 -6.368 2.045 1.00 0.00 H new ATOM 0 HB3 TYR A 10 14.640 -6.566 0.305 1.00 0.00 H new ATOM 0 HD1 TYR A 10 16.245 -4.743 3.066 1.00 0.00 H new ATOM 0 HD2 TYR A 10 16.087 -5.226 -1.165 1.00 0.00 H new ATOM 0 HE1 TYR A 10 18.366 -3.522 2.848 1.00 0.00 H new ATOM 0 HE2 TYR A 10 18.212 -4.010 -1.382 1.00 0.00 H new ATOM 0 HH TYR A 10 19.853 -2.958 -0.348 1.00 0.00 H new HETATM 157 N NH2 A 11 11.452 -5.866 0.020 1.00 0.00 N TER 160 NH2 A 11 ATOM 161 N ASP B 1 0.844 -7.178 0.667 1.00 0.00 N ATOM 162 CA ASP B 1 -0.395 -6.374 0.499 1.00 0.00 C ATOM 163 C ASP B 1 -0.350 -5.556 -0.786 1.00 0.00 C ATOM 164 O ASP B 1 0.723 -5.190 -1.264 1.00 0.00 O ATOM 165 CB ASP B 1 -0.543 -5.445 1.705 1.00 0.00 C ATOM 166 CG ASP B 1 -0.840 -6.201 2.986 1.00 0.00 C ATOM 167 OD1 ASP B 1 -0.611 -5.636 4.076 1.00 0.00 O ATOM 168 OD2 ASP B 1 -1.300 -7.358 2.898 1.00 0.00 O ATOM 0 H1 ASP B 1 0.612 -8.190 0.604 1.00 0.00 H new ATOM 0 H2 ASP B 1 1.522 -6.931 -0.082 1.00 0.00 H new ATOM 0 H3 ASP B 1 1.265 -6.976 1.596 1.00 0.00 H new ATOM 0 HA ASP B 1 -1.250 -7.047 0.434 1.00 0.00 H new ATOM 0 HB2 ASP B 1 0.374 -4.869 1.831 1.00 0.00 H new ATOM 0 HB3 ASP B 1 -1.344 -4.731 1.514 1.00 0.00 H new ATOM 175 N ALA B 2 -1.522 -5.266 -1.339 1.00 0.00 N ATOM 176 CA ALA B 2 -1.617 -4.485 -2.565 1.00 0.00 C ATOM 177 C ALA B 2 -2.360 -3.178 -2.315 1.00 0.00 C ATOM 178 O ALA B 2 -2.915 -2.967 -1.237 1.00 0.00 O ATOM 179 CB ALA B 2 -2.310 -5.293 -3.654 1.00 0.00 C ATOM 0 H ALA B 2 -2.420 -5.561 -0.957 1.00 0.00 H new ATOM 0 HA ALA B 2 -0.608 -4.244 -2.899 1.00 0.00 H new ATOM 0 HB1 ALA B 2 -2.374 -4.697 -4.564 1.00 0.00 H new ATOM 0 HB2 ALA B 2 -1.739 -6.200 -3.853 1.00 0.00 H new ATOM 0 HB3 ALA B 2 -3.314 -5.561 -3.325 1.00 0.00 H new ATOM 185 N GLU B 3 -2.365 -2.302 -3.316 1.00 0.00 N ATOM 186 CA GLU B 3 -3.037 -1.012 -3.200 1.00 0.00 C ATOM 187 C GLU B 3 -4.459 -1.181 -2.670 1.00 0.00 C ATOM 188 O GLU B 3 -4.953 -0.347 -1.912 1.00 0.00 O ATOM 189 CB GLU B 3 -3.066 -0.308 -4.558 1.00 0.00 C ATOM 190 CG GLU B 3 -3.280 1.193 -4.463 1.00 0.00 C ATOM 191 CD GLU B 3 -2.049 1.925 -3.968 1.00 0.00 C ATOM 192 OE1 GLU B 3 -1.227 1.296 -3.269 1.00 0.00 O ATOM 193 OE2 GLU B 3 -1.905 3.126 -4.281 1.00 0.00 O ATOM 0 H GLU B 3 -1.912 -2.462 -4.216 1.00 0.00 H new ATOM 0 HA GLU B 3 -2.477 -0.401 -2.492 1.00 0.00 H new ATOM 0 HB2 GLU B 3 -2.127 -0.500 -5.077 1.00 0.00 H new ATOM 0 HB3 GLU B 3 -3.860 -0.742 -5.165 1.00 0.00 H new ATOM 0 HG2 GLU B 3 -3.559 1.580 -5.443 1.00 0.00 H new ATOM 0 HG3 GLU B 3 -4.114 1.396 -3.791 1.00 0.00 H new ATOM 200 N PHE B 4 -5.108 -2.267 -3.070 1.00 0.00 N ATOM 201 CA PHE B 4 -6.469 -2.545 -2.629 1.00 0.00 C ATOM 202 C PHE B 4 -6.490 -2.940 -1.157 1.00 0.00 C ATOM 203 O PHE B 4 -7.451 -2.657 -0.441 1.00 0.00 O ATOM 204 CB PHE B 4 -7.091 -3.655 -3.477 1.00 0.00 C ATOM 205 CG PHE B 4 -6.377 -4.971 -3.366 1.00 0.00 C ATOM 206 CD1 PHE B 4 -6.524 -5.761 -2.237 1.00 0.00 C ATOM 207 CD2 PHE B 4 -5.561 -5.420 -4.391 1.00 0.00 C ATOM 208 CE1 PHE B 4 -5.870 -6.974 -2.133 1.00 0.00 C ATOM 209 CE2 PHE B 4 -4.904 -6.633 -4.293 1.00 0.00 C ATOM 210 CZ PHE B 4 -5.059 -7.410 -3.161 1.00 0.00 C ATOM 0 H PHE B 4 -4.715 -2.968 -3.698 1.00 0.00 H new ATOM 0 HA PHE B 4 -7.057 -1.635 -2.753 1.00 0.00 H new ATOM 0 HB2 PHE B 4 -8.131 -3.789 -3.178 1.00 0.00 H new ATOM 0 HB3 PHE B 4 -7.098 -3.342 -4.521 1.00 0.00 H new ATOM 0 HD1 PHE B 4 -7.157 -5.425 -1.429 1.00 0.00 H new ATOM 0 HD2 PHE B 4 -5.436 -4.816 -5.277 1.00 0.00 H new ATOM 0 HE1 PHE B 4 -5.993 -7.580 -1.248 1.00 0.00 H new ATOM 0 HE2 PHE B 4 -4.271 -6.972 -5.100 1.00 0.00 H new ATOM 0 HZ PHE B 4 -4.546 -8.357 -3.081 1.00 0.00 H new ATOM 220 N ARG B 5 -5.421 -3.591 -0.710 1.00 0.00 N ATOM 221 CA ARG B 5 -5.315 -4.021 0.677 1.00 0.00 C ATOM 222 C ARG B 5 -5.004 -2.836 1.581 1.00 0.00 C ATOM 223 O ARG B 5 -5.575 -2.698 2.664 1.00 0.00 O ATOM 224 CB ARG B 5 -4.230 -5.089 0.818 1.00 0.00 C ATOM 225 CG ARG B 5 -4.228 -5.778 2.173 1.00 0.00 C ATOM 226 CD ARG B 5 -5.091 -7.030 2.163 1.00 0.00 C ATOM 227 NE ARG B 5 -4.460 -8.133 2.884 1.00 0.00 N ATOM 228 CZ ARG B 5 -3.505 -8.906 2.370 1.00 0.00 C ATOM 229 NH1 ARG B 5 -3.069 -8.699 1.134 1.00 0.00 N ATOM 230 NH2 ARG B 5 -2.987 -9.887 3.093 1.00 0.00 N ATOM 0 H ARG B 5 -4.617 -3.832 -1.289 1.00 0.00 H new ATOM 0 HA ARG B 5 -6.271 -4.447 0.980 1.00 0.00 H new ATOM 0 HB2 ARG B 5 -4.366 -5.839 0.039 1.00 0.00 H new ATOM 0 HB3 ARG B 5 -3.256 -4.630 0.652 1.00 0.00 H new ATOM 0 HG2 ARG B 5 -3.206 -6.041 2.447 1.00 0.00 H new ATOM 0 HG3 ARG B 5 -4.594 -5.088 2.934 1.00 0.00 H new ATOM 0 HD2 ARG B 5 -6.058 -6.808 2.614 1.00 0.00 H new ATOM 0 HD3 ARG B 5 -5.281 -7.331 1.133 1.00 0.00 H new ATOM 0 HE ARG B 5 -4.769 -8.322 3.837 1.00 0.00 H new ATOM 0 HH11 ARG B 5 -3.465 -7.945 0.573 1.00 0.00 H new ATOM 0 HH12 ARG B 5 -2.337 -9.294 0.745 1.00 0.00 H new ATOM 0 HH21 ARG B 5 -3.319 -10.051 4.043 1.00 0.00 H new ATOM 0 HH22 ARG B 5 -2.256 -10.479 2.700 1.00 0.00 H new ATOM 244 N HIS B 6 -4.098 -1.978 1.124 1.00 0.00 N ATOM 245 CA HIS B 6 -3.711 -0.796 1.885 1.00 0.00 C ATOM 246 C HIS B 6 -4.849 0.217 1.918 1.00 0.00 C ATOM 247 O HIS B 6 -5.120 0.834 2.947 1.00 0.00 O ATOM 248 CB HIS B 6 -2.476 -0.145 1.264 1.00 0.00 C ATOM 249 CG HIS B 6 -1.352 -1.097 1.011 1.00 0.00 C ATOM 250 ND1 HIS B 6 -0.590 -1.675 2.002 1.00 0.00 N ATOM 251 CD2 HIS B 6 -0.865 -1.567 -0.161 1.00 0.00 C ATOM 252 CE1 HIS B 6 0.318 -2.463 1.410 1.00 0.00 C ATOM 253 NE2 HIS B 6 0.192 -2.434 0.099 1.00 0.00 N ATOM 0 H HIS B 6 -3.618 -2.079 0.230 1.00 0.00 H new ATOM 0 HA HIS B 6 -3.482 -1.111 2.903 1.00 0.00 H new ATOM 0 HB2 HIS B 6 -2.760 0.325 0.322 1.00 0.00 H new ATOM 0 HB3 HIS B 6 -2.125 0.649 1.924 1.00 0.00 H new ATOM 0 HD1 HIS B 6 -0.697 -1.529 3.006 1.00 0.00 H new ATOM 0 HD2 HIS B 6 -1.237 -1.310 -1.142 1.00 0.00 H new ATOM 0 HE1 HIS B 6 1.057 -3.046 1.939 1.00 0.00 H new ATOM 261 N HIS B 7 -5.505 0.380 0.777 1.00 0.00 N ATOM 262 CA HIS B 7 -6.612 1.316 0.654 1.00 0.00 C ATOM 263 C HIS B 7 -7.941 0.623 0.936 1.00 0.00 C ATOM 264 O HIS B 7 -8.058 -0.594 0.799 1.00 0.00 O ATOM 265 CB HIS B 7 -6.626 1.929 -0.748 1.00 0.00 C ATOM 266 CG HIS B 7 -5.393 2.720 -1.069 1.00 0.00 C ATOM 267 ND1 HIS B 7 -5.383 4.086 -1.251 1.00 0.00 N ATOM 268 CD2 HIS B 7 -4.108 2.311 -1.244 1.00 0.00 C ATOM 269 CE1 HIS B 7 -4.126 4.457 -1.523 1.00 0.00 C ATOM 270 NE2 HIS B 7 -3.312 3.417 -1.532 1.00 0.00 N ATOM 0 H HIS B 7 -5.287 -0.127 -0.081 1.00 0.00 H new ATOM 0 HA HIS B 7 -6.476 2.109 1.390 1.00 0.00 H new ATOM 0 HB2 HIS B 7 -6.738 1.132 -1.483 1.00 0.00 H new ATOM 0 HB3 HIS B 7 -7.498 2.576 -0.844 1.00 0.00 H new ATOM 0 HD1 HIS B 7 -6.191 4.705 -1.189 1.00 0.00 H new ATOM 0 HD2 HIS B 7 -3.760 1.291 -1.171 1.00 0.00 H new ATOM 0 HE1 HIS B 7 -3.817 5.475 -1.711 1.00 0.00 H new ATOM 278 N SER B 8 -8.937 1.404 1.334 1.00 0.00 N ATOM 279 CA SER B 8 -10.256 0.864 1.639 1.00 0.00 C ATOM 280 C SER B 8 -11.186 0.985 0.435 1.00 0.00 C ATOM 281 O SER B 8 -11.419 2.080 -0.075 1.00 0.00 O ATOM 282 CB SER B 8 -10.863 1.589 2.841 1.00 0.00 C ATOM 283 OG SER B 8 -11.969 0.874 3.363 1.00 0.00 O ATOM 0 H SER B 8 -8.857 2.414 1.453 1.00 0.00 H new ATOM 0 HA SER B 8 -10.140 -0.192 1.882 1.00 0.00 H new ATOM 0 HB2 SER B 8 -10.106 1.711 3.616 1.00 0.00 H new ATOM 0 HB3 SER B 8 -11.180 2.589 2.545 1.00 0.00 H new ATOM 0 HG SER B 8 -12.338 1.357 4.131 1.00 0.00 H new ATOM 289 N GLY B 9 -11.716 -0.150 -0.012 1.00 0.00 N ATOM 290 CA GLY B 9 -12.614 -0.151 -1.152 1.00 0.00 C ATOM 291 C GLY B 9 -13.329 -1.475 -1.326 1.00 0.00 C ATOM 292 O GLY B 9 -12.753 -2.438 -1.831 1.00 0.00 O ATOM 0 H GLY B 9 -11.539 -1.068 0.395 1.00 0.00 H new ATOM 0 HA2 GLY B 9 -13.351 0.643 -1.031 1.00 0.00 H new ATOM 0 HA3 GLY B 9 -12.048 0.074 -2.056 1.00 0.00 H new ATOM 296 N TYR B 10 -14.589 -1.524 -0.906 1.00 0.00 N ATOM 297 CA TYR B 10 -15.385 -2.741 -1.017 1.00 0.00 C ATOM 298 C TYR B 10 -15.901 -2.925 -2.442 1.00 0.00 C ATOM 299 O TYR B 10 -16.001 -4.087 -2.889 1.00 0.00 O ATOM 300 CB TYR B 10 -16.561 -2.699 -0.040 1.00 0.00 C ATOM 301 CG TYR B 10 -17.518 -1.554 -0.291 1.00 0.00 C ATOM 302 CD1 TYR B 10 -17.334 -0.322 0.322 1.00 0.00 C ATOM 303 CD2 TYR B 10 -18.606 -1.708 -1.142 1.00 0.00 C ATOM 304 CE1 TYR B 10 -18.207 0.726 0.095 1.00 0.00 C ATOM 305 CE2 TYR B 10 -19.481 -0.666 -1.375 1.00 0.00 C ATOM 306 CZ TYR B 10 -19.279 0.549 -0.754 1.00 0.00 C ATOM 307 OH TYR B 10 -20.148 1.589 -0.982 1.00 0.00 O ATOM 0 H TYR B 10 -15.081 -0.735 -0.486 1.00 0.00 H new ATOM 0 HA TYR B 10 -14.745 -3.587 -0.768 1.00 0.00 H new ATOM 0 HB2 TYR B 10 -17.109 -3.639 -0.103 1.00 0.00 H new ATOM 0 HB3 TYR B 10 -16.175 -2.623 0.977 1.00 0.00 H new ATOM 0 HD1 TYR B 10 -16.495 -0.180 0.987 1.00 0.00 H new ATOM 0 HD2 TYR B 10 -18.770 -2.658 -1.629 1.00 0.00 H new ATOM 0 HE1 TYR B 10 -18.050 1.678 0.580 1.00 0.00 H new ATOM 0 HE2 TYR B 10 -20.320 -0.802 -2.041 1.00 0.00 H new ATOM 0 HH TYR B 10 -20.847 1.300 -1.605 1.00 0.00 H new HETATM 317 N NH2 B 11 -16.219 -1.838 -3.142 1.00 0.00 N TER 320 NH2 B 11 HETATM 321 ZN ZN A 101 1.593 -3.352 -1.104 1.00 0.00 ZN HETATM 322 ZN ZN A 102 -1.442 2.892 -2.142 1.00 0.00 ZN