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+ -118:sc= 0.0663 (180deg=-0.00884) 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+ -170:sc= 0.161 (180deg=0.0797) 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 -0.862 7.106 -0.766 1.00 0.00 N ATOM 2 CA ASP A 1 0.426 6.367 -0.707 1.00 0.00 C ATOM 3 C ASP A 1 0.480 5.270 -1.765 1.00 0.00 C ATOM 4 O ASP A 1 -0.550 4.848 -2.289 1.00 0.00 O ATOM 5 CB ASP A 1 0.574 5.758 0.689 1.00 0.00 C ATOM 6 CG ASP A 1 0.802 6.810 1.757 1.00 0.00 C ATOM 7 OD1 ASP A 1 1.251 7.922 1.409 1.00 0.00 O ATOM 8 OD2 ASP A 1 0.531 6.521 2.941 1.00 0.00 O ATOM 0 H1 ASP A 1 -0.679 8.104 -0.993 1.00 0.00 H new ATOM 0 H2 ASP A 1 -1.468 6.689 -1.501 1.00 0.00 H new ATOM 0 H3 ASP A 1 -1.341 7.042 0.155 1.00 0.00 H new ATOM 0 HA ASP A 1 1.245 7.058 -0.906 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -0.323 5.187 0.930 1.00 0.00 H new ATOM 0 HB3 ASP A 1 1.408 5.056 0.690 1.00 0.00 H new ATOM 15 N ALA A 2 1.688 4.810 -2.069 1.00 0.00 N ATOM 16 CA ALA A 2 1.880 3.759 -3.060 1.00 0.00 C ATOM 17 C ALA A 2 2.607 2.565 -2.453 1.00 0.00 C ATOM 18 O ALA A 2 3.011 2.597 -1.290 1.00 0.00 O ATOM 19 CB ALA A 2 2.650 4.297 -4.257 1.00 0.00 C ATOM 0 H ALA A 2 2.550 5.149 -1.642 1.00 0.00 H new ATOM 0 HA ALA A 2 0.899 3.423 -3.396 1.00 0.00 H new ATOM 0 HB1 ALA A 2 2.786 3.501 -4.989 1.00 0.00 H new ATOM 0 HB2 ALA A 2 2.092 5.116 -4.711 1.00 0.00 H new ATOM 0 HB3 ALA A 2 3.624 4.660 -3.930 1.00 0.00 H new ATOM 25 N GLU A 3 2.769 1.512 -3.246 1.00 0.00 N ATOM 26 CA GLU A 3 3.445 0.301 -2.788 1.00 0.00 C ATOM 27 C GLU A 3 4.801 0.631 -2.172 1.00 0.00 C ATOM 28 O GLU A 3 5.221 0.007 -1.198 1.00 0.00 O ATOM 29 CB GLU A 3 3.623 -0.677 -3.951 1.00 0.00 C ATOM 30 CG GLU A 3 3.842 -2.115 -3.513 1.00 0.00 C ATOM 31 CD GLU A 3 2.569 -2.776 -3.024 1.00 0.00 C ATOM 32 OE1 GLU A 3 1.679 -2.052 -2.534 1.00 0.00 O ATOM 33 OE2 GLU A 3 2.462 -4.015 -3.139 1.00 0.00 O ATOM 0 H GLU A 3 2.441 1.471 -4.211 1.00 0.00 H new ATOM 0 HA GLU A 3 2.825 -0.164 -2.022 1.00 0.00 H new ATOM 0 HB2 GLU A 3 2.741 -0.632 -4.590 1.00 0.00 H new ATOM 0 HB3 GLU A 3 4.472 -0.358 -4.556 1.00 0.00 H new ATOM 0 HG2 GLU A 3 4.247 -2.687 -4.348 1.00 0.00 H new ATOM 0 HG3 GLU A 3 4.588 -2.139 -2.719 1.00 0.00 H new ATOM 40 N PHE A 4 5.482 1.616 -2.740 1.00 0.00 N ATOM 41 CA PHE A 4 6.789 2.026 -2.239 1.00 0.00 C ATOM 42 C PHE A 4 6.660 2.717 -0.887 1.00 0.00 C ATOM 43 O PHE A 4 7.562 2.642 -0.052 1.00 0.00 O ATOM 44 CB PHE A 4 7.478 2.957 -3.238 1.00 0.00 C ATOM 45 CG PHE A 4 6.739 4.244 -3.468 1.00 0.00 C ATOM 46 CD1 PHE A 4 6.775 5.258 -2.524 1.00 0.00 C ATOM 47 CD2 PHE A 4 6.011 4.441 -4.631 1.00 0.00 C ATOM 48 CE1 PHE A 4 6.096 6.443 -2.734 1.00 0.00 C ATOM 49 CE2 PHE A 4 5.331 5.625 -4.846 1.00 0.00 C ATOM 50 CZ PHE A 4 5.374 6.628 -3.897 1.00 0.00 C ATOM 0 H PHE A 4 5.153 2.146 -3.547 1.00 0.00 H new ATOM 0 HA PHE A 4 7.397 1.130 -2.114 1.00 0.00 H new ATOM 0 HB2 PHE A 4 8.482 3.183 -2.878 1.00 0.00 H new ATOM 0 HB3 PHE A 4 7.590 2.437 -4.189 1.00 0.00 H new ATOM 0 HD1 PHE A 4 7.340 5.120 -1.614 1.00 0.00 H new ATOM 0 HD2 PHE A 4 5.975 3.661 -5.377 1.00 0.00 H new ATOM 0 HE1 PHE A 4 6.130 7.224 -1.989 1.00 0.00 H new ATOM 0 HE2 PHE A 4 4.766 5.766 -5.756 1.00 0.00 H new ATOM 0 HZ PHE A 4 4.844 7.554 -4.064 1.00 0.00 H new ATOM 60 N ARG A 5 5.536 3.393 -0.679 1.00 0.00 N ATOM 61 CA ARG A 5 5.289 4.102 0.569 1.00 0.00 C ATOM 62 C ARG A 5 4.762 3.160 1.645 1.00 0.00 C ATOM 63 O ARG A 5 5.123 3.277 2.818 1.00 0.00 O ATOM 64 CB ARG A 5 4.295 5.240 0.339 1.00 0.00 C ATOM 65 CG ARG A 5 4.163 6.179 1.526 1.00 0.00 C ATOM 66 CD ARG A 5 5.312 7.173 1.582 1.00 0.00 C ATOM 67 NE ARG A 5 5.265 7.992 2.791 1.00 0.00 N ATOM 68 CZ ARG A 5 5.854 9.181 2.906 1.00 0.00 C ATOM 69 NH1 ARG A 5 6.540 9.692 1.891 1.00 0.00 N ATOM 70 NH2 ARG A 5 5.759 9.860 4.041 1.00 0.00 N ATOM 0 H ARG A 5 4.780 3.465 -1.361 1.00 0.00 H new ATOM 0 HA ARG A 5 6.237 4.515 0.915 1.00 0.00 H new ATOM 0 HB2 ARG A 5 4.607 5.813 -0.534 1.00 0.00 H new ATOM 0 HB3 ARG A 5 3.317 4.817 0.110 1.00 0.00 H new ATOM 0 HG2 ARG A 5 3.218 6.718 1.461 1.00 0.00 H new ATOM 0 HG3 ARG A 5 4.137 5.599 2.449 1.00 0.00 H new ATOM 0 HD2 ARG A 5 6.259 6.635 1.544 1.00 0.00 H new ATOM 0 HD3 ARG A 5 5.277 7.819 0.704 1.00 0.00 H new ATOM 0 HE ARG A 5 4.751 7.632 3.595 1.00 0.00 H new ATOM 0 HH11 ARG A 5 6.619 9.174 1.016 1.00 0.00 H new ATOM 0 HH12 ARG A 5 6.989 10.603 1.986 1.00 0.00 H new ATOM 0 HH21 ARG A 5 5.235 9.472 4.825 1.00 0.00 H new ATOM 0 HH22 ARG A 5 6.210 10.771 4.130 1.00 0.00 H new ATOM 84 N HIS A 6 3.905 2.226 1.245 1.00 0.00 N ATOM 85 CA HIS A 6 3.328 1.267 2.183 1.00 0.00 C ATOM 86 C HIS A 6 4.395 0.322 2.714 1.00 0.00 C ATOM 87 O HIS A 6 4.407 -0.022 3.896 1.00 0.00 O ATOM 88 CB HIS A 6 2.226 0.451 1.508 1.00 0.00 C ATOM 89 CG HIS A 6 1.166 1.284 0.865 1.00 0.00 C ATOM 90 ND1 HIS A 6 0.364 2.173 1.544 1.00 0.00 N ATOM 91 CD2 HIS A 6 0.780 1.345 -0.432 1.00 0.00 C ATOM 92 CE1 HIS A 6 -0.467 2.736 0.657 1.00 0.00 C ATOM 93 NE2 HIS A 6 -0.252 2.269 -0.558 1.00 0.00 N ATOM 0 H HIS A 6 3.595 2.112 0.280 1.00 0.00 H new ATOM 0 HA HIS A 6 2.903 1.831 3.014 1.00 0.00 H new ATOM 0 HB2 HIS A 6 2.675 -0.194 0.753 1.00 0.00 H new ATOM 0 HB3 HIS A 6 1.763 -0.200 2.250 1.00 0.00 H new ATOM 0 HD1 HIS A 6 0.397 2.368 2.545 1.00 0.00 H new ATOM 0 HD2 HIS A 6 1.206 0.768 -1.240 1.00 0.00 H new ATOM 0 HE1 HIS A 6 -1.215 3.475 0.904 1.00 0.00 H new ATOM 101 N HIS A 7 5.283 -0.102 1.826 1.00 0.00 N ATOM 102 CA HIS A 7 6.353 -1.018 2.191 1.00 0.00 C ATOM 103 C HIS A 7 7.659 -0.267 2.429 1.00 0.00 C ATOM 104 O HIS A 7 8.145 0.445 1.552 1.00 0.00 O ATOM 105 CB HIS A 7 6.540 -2.063 1.093 1.00 0.00 C ATOM 106 CG HIS A 7 5.302 -2.854 0.801 1.00 0.00 C ATOM 107 ND1 HIS A 7 5.075 -4.128 1.275 1.00 0.00 N ATOM 108 CD2 HIS A 7 4.210 -2.535 0.058 1.00 0.00 C ATOM 109 CE1 HIS A 7 3.887 -4.534 0.812 1.00 0.00 C ATOM 110 NE2 HIS A 7 3.323 -3.605 0.067 1.00 0.00 N ATOM 0 H HIS A 7 5.283 0.175 0.844 1.00 0.00 H new ATOM 0 HA HIS A 7 6.075 -1.517 3.119 1.00 0.00 H new ATOM 0 HB2 HIS A 7 6.866 -1.564 0.180 1.00 0.00 H new ATOM 0 HB3 HIS A 7 7.337 -2.746 1.385 1.00 0.00 H new ATOM 0 HD1 HIS A 7 5.702 -4.666 1.873 1.00 0.00 H new ATOM 0 HD2 HIS A 7 4.056 -1.599 -0.458 1.00 0.00 H new ATOM 0 HE1 HIS A 7 3.448 -5.498 1.022 1.00 0.00 H new ATOM 118 N SER A 8 8.221 -0.434 3.622 1.00 0.00 N ATOM 119 CA SER A 8 9.471 0.227 3.978 1.00 0.00 C ATOM 120 C SER A 8 10.536 -0.796 4.361 1.00 0.00 C ATOM 121 O SER A 8 10.226 -1.862 4.892 1.00 0.00 O ATOM 122 CB SER A 8 9.246 1.203 5.134 1.00 0.00 C ATOM 123 OG SER A 8 8.323 2.215 4.775 1.00 0.00 O ATOM 0 H SER A 8 7.830 -1.022 4.359 1.00 0.00 H new ATOM 0 HA SER A 8 9.821 0.782 3.107 1.00 0.00 H new ATOM 0 HB2 SER A 8 8.876 0.661 6.004 1.00 0.00 H new ATOM 0 HB3 SER A 8 10.195 1.657 5.421 1.00 0.00 H new ATOM 0 HG SER A 8 8.195 2.825 5.532 1.00 0.00 H new ATOM 129 N GLY A 9 11.793 -0.464 4.088 1.00 0.00 N ATOM 130 CA GLY A 9 12.885 -1.364 4.410 1.00 0.00 C ATOM 131 C GLY A 9 13.187 -2.333 3.285 1.00 0.00 C ATOM 132 O GLY A 9 12.508 -2.335 2.258 1.00 0.00 O ATOM 0 H GLY A 9 12.075 0.412 3.649 1.00 0.00 H new ATOM 0 HA2 GLY A 9 13.779 -0.781 4.633 1.00 0.00 H new ATOM 0 HA3 GLY A 9 12.636 -1.924 5.311 1.00 0.00 H new ATOM 136 N TYR A 10 14.212 -3.158 3.476 1.00 0.00 N ATOM 137 CA TYR A 10 14.603 -4.137 2.467 1.00 0.00 C ATOM 138 C TYR A 10 13.767 -5.407 2.588 1.00 0.00 C ATOM 139 O TYR A 10 14.140 -6.283 3.396 1.00 0.00 O ATOM 140 CB TYR A 10 16.088 -4.474 2.603 1.00 0.00 C ATOM 141 CG TYR A 10 17.005 -3.328 2.237 1.00 0.00 C ATOM 142 CD1 TYR A 10 17.421 -2.413 3.196 1.00 0.00 C ATOM 143 CD2 TYR A 10 17.454 -3.162 0.933 1.00 0.00 C ATOM 144 CE1 TYR A 10 18.258 -1.365 2.865 1.00 0.00 C ATOM 145 CE2 TYR A 10 18.293 -2.117 0.595 1.00 0.00 C ATOM 146 CZ TYR A 10 18.691 -1.222 1.564 1.00 0.00 C ATOM 147 OH TYR A 10 19.525 -0.179 1.231 1.00 0.00 O ATOM 0 H TYR A 10 14.786 -3.168 4.319 1.00 0.00 H new ATOM 0 HA TYR A 10 14.425 -3.700 1.484 1.00 0.00 H new ATOM 0 HB2 TYR A 10 16.291 -4.777 3.630 1.00 0.00 H new ATOM 0 HB3 TYR A 10 16.318 -5.329 1.968 1.00 0.00 H new ATOM 0 HD1 TYR A 10 17.085 -2.523 4.216 1.00 0.00 H new ATOM 0 HD2 TYR A 10 17.142 -3.861 0.171 1.00 0.00 H new ATOM 0 HE1 TYR A 10 18.572 -0.661 3.622 1.00 0.00 H new ATOM 0 HE2 TYR A 10 18.635 -2.003 -0.423 1.00 0.00 H new ATOM 0 HH TYR A 10 19.738 -0.223 0.275 1.00 0.00 H new HETATM 157 N NH2 A 11 12.679 -5.521 1.829 1.00 0.00 N TER 160 NH2 A 11 ATOM 161 N ASP B 1 1.087 -6.736 1.034 1.00 0.00 N ATOM 162 CA ASP B 1 -0.292 -6.489 0.534 1.00 0.00 C ATOM 163 C ASP B 1 -0.275 -5.630 -0.724 1.00 0.00 C ATOM 164 O ASP B 1 0.780 -5.170 -1.160 1.00 0.00 O ATOM 165 CB ASP B 1 -1.095 -5.795 1.635 1.00 0.00 C ATOM 166 CG ASP B 1 -0.896 -6.436 2.995 1.00 0.00 C ATOM 167 OD1 ASP B 1 -0.656 -7.661 3.046 1.00 0.00 O ATOM 168 OD2 ASP B 1 -0.981 -5.713 4.011 1.00 0.00 O ATOM 0 H1 ASP B 1 1.061 -7.456 1.784 1.00 0.00 H new ATOM 0 H2 ASP B 1 1.685 -7.072 0.252 1.00 0.00 H new ATOM 0 H3 ASP B 1 1.481 -5.853 1.416 1.00 0.00 H new ATOM 0 HA ASP B 1 -0.754 -7.442 0.276 1.00 0.00 H new ATOM 0 HB2 ASP B 1 -0.803 -4.746 1.686 1.00 0.00 H new ATOM 0 HB3 ASP B 1 -2.154 -5.819 1.377 1.00 0.00 H new ATOM 175 N ALA B 2 -1.450 -5.416 -1.306 1.00 0.00 N ATOM 176 CA ALA B 2 -1.569 -4.611 -2.515 1.00 0.00 C ATOM 177 C ALA B 2 -2.297 -3.303 -2.238 1.00 0.00 C ATOM 178 O ALA B 2 -2.779 -3.069 -1.129 1.00 0.00 O ATOM 179 CB ALA B 2 -2.284 -5.397 -3.602 1.00 0.00 C ATOM 0 H ALA B 2 -2.334 -5.789 -0.959 1.00 0.00 H new ATOM 0 HA ALA B 2 -0.564 -4.367 -2.859 1.00 0.00 H new ATOM 0 HB1 ALA B 2 -2.366 -4.784 -4.500 1.00 0.00 H new ATOM 0 HB2 ALA B 2 -1.718 -6.300 -3.830 1.00 0.00 H new ATOM 0 HB3 ALA B 2 -3.281 -5.671 -3.257 1.00 0.00 H new ATOM 185 N GLU B 3 -2.371 -2.451 -3.255 1.00 0.00 N ATOM 186 CA GLU B 3 -3.033 -1.156 -3.133 1.00 0.00 C ATOM 187 C GLU B 3 -4.456 -1.301 -2.600 1.00 0.00 C ATOM 188 O GLU B 3 -4.940 -0.445 -1.860 1.00 0.00 O ATOM 189 CB GLU B 3 -3.057 -0.447 -4.489 1.00 0.00 C ATOM 190 CG GLU B 3 -3.272 1.053 -4.386 1.00 0.00 C ATOM 191 CD GLU B 3 -1.970 1.825 -4.329 1.00 0.00 C ATOM 192 OE1 GLU B 3 -1.170 1.566 -3.407 1.00 0.00 O ATOM 193 OE2 GLU B 3 -1.750 2.687 -5.205 1.00 0.00 O ATOM 0 H GLU B 3 -1.978 -2.635 -4.178 1.00 0.00 H new ATOM 0 HA GLU B 3 -2.465 -0.559 -2.420 1.00 0.00 H new ATOM 0 HB2 GLU B 3 -2.116 -0.636 -5.005 1.00 0.00 H new ATOM 0 HB3 GLU B 3 -3.849 -0.878 -5.101 1.00 0.00 H new ATOM 0 HG2 GLU B 3 -3.854 1.393 -5.243 1.00 0.00 H new ATOM 0 HG3 GLU B 3 -3.859 1.272 -3.494 1.00 0.00 H new ATOM 200 N PHE B 4 -5.125 -2.383 -2.979 1.00 0.00 N ATOM 201 CA PHE B 4 -6.491 -2.618 -2.528 1.00 0.00 C ATOM 202 C PHE B 4 -6.520 -2.949 -1.041 1.00 0.00 C ATOM 203 O PHE B 4 -7.458 -2.584 -0.333 1.00 0.00 O ATOM 204 CB PHE B 4 -7.146 -3.742 -3.338 1.00 0.00 C ATOM 205 CG PHE B 4 -6.560 -5.101 -3.083 1.00 0.00 C ATOM 206 CD1 PHE B 4 -7.074 -5.915 -2.087 1.00 0.00 C ATOM 207 CD2 PHE B 4 -5.504 -5.568 -3.847 1.00 0.00 C ATOM 208 CE1 PHE B 4 -6.542 -7.170 -1.857 1.00 0.00 C ATOM 209 CE2 PHE B 4 -4.967 -6.820 -3.620 1.00 0.00 C ATOM 210 CZ PHE B 4 -5.488 -7.622 -2.624 1.00 0.00 C ATOM 0 H PHE B 4 -4.748 -3.106 -3.592 1.00 0.00 H new ATOM 0 HA PHE B 4 -7.060 -1.702 -2.688 1.00 0.00 H new ATOM 0 HB2 PHE B 4 -8.211 -3.768 -3.108 1.00 0.00 H new ATOM 0 HB3 PHE B 4 -7.055 -3.512 -4.399 1.00 0.00 H new ATOM 0 HD1 PHE B 4 -7.899 -5.566 -1.484 1.00 0.00 H new ATOM 0 HD2 PHE B 4 -5.095 -4.946 -4.630 1.00 0.00 H new ATOM 0 HE1 PHE B 4 -6.951 -7.796 -1.078 1.00 0.00 H new ATOM 0 HE2 PHE B 4 -4.141 -7.171 -4.221 1.00 0.00 H new ATOM 0 HZ PHE B 4 -5.071 -8.602 -2.446 1.00 0.00 H new ATOM 220 N ARG B 5 -5.480 -3.629 -0.571 1.00 0.00 N ATOM 221 CA ARG B 5 -5.385 -3.991 0.838 1.00 0.00 C ATOM 222 C ARG B 5 -5.066 -2.765 1.679 1.00 0.00 C ATOM 223 O ARG B 5 -5.658 -2.546 2.735 1.00 0.00 O ATOM 224 CB ARG B 5 -4.306 -5.049 1.045 1.00 0.00 C ATOM 225 CG ARG B 5 -4.666 -6.410 0.481 1.00 0.00 C ATOM 226 CD ARG B 5 -3.887 -7.523 1.167 1.00 0.00 C ATOM 227 NE ARG B 5 -4.667 -8.754 1.276 1.00 0.00 N ATOM 228 CZ ARG B 5 -4.651 -9.731 0.370 1.00 0.00 C ATOM 229 NH1 ARG B 5 -3.906 -9.624 -0.724 1.00 0.00 N ATOM 230 NH2 ARG B 5 -5.385 -10.819 0.558 1.00 0.00 N ATOM 0 H ARG B 5 -4.694 -3.939 -1.142 1.00 0.00 H new ATOM 0 HA ARG B 5 -6.346 -4.398 1.151 1.00 0.00 H new ATOM 0 HB2 ARG B 5 -3.381 -4.707 0.581 1.00 0.00 H new ATOM 0 HB3 ARG B 5 -4.109 -5.149 2.112 1.00 0.00 H new ATOM 0 HG2 ARG B 5 -5.735 -6.584 0.603 1.00 0.00 H new ATOM 0 HG3 ARG B 5 -4.461 -6.427 -0.589 1.00 0.00 H new ATOM 0 HD2 ARG B 5 -2.972 -7.722 0.608 1.00 0.00 H new ATOM 0 HD3 ARG B 5 -3.587 -7.195 2.162 1.00 0.00 H new ATOM 0 HE ARG B 5 -5.261 -8.873 2.097 1.00 0.00 H new ATOM 0 HH11 ARG B 5 -3.340 -8.789 -0.876 1.00 0.00 H new ATOM 0 HH12 ARG B 5 -3.900 -10.377 -1.412 1.00 0.00 H new ATOM 0 HH21 ARG B 5 -5.961 -10.907 1.395 1.00 0.00 H new ATOM 0 HH22 ARG B 5 -5.374 -11.568 -0.135 1.00 0.00 H new ATOM 244 N HIS B 6 -4.125 -1.965 1.192 1.00 0.00 N ATOM 245 CA HIS B 6 -3.719 -0.750 1.888 1.00 0.00 C ATOM 246 C HIS B 6 -4.858 0.259 1.906 1.00 0.00 C ATOM 247 O HIS B 6 -5.089 0.941 2.903 1.00 0.00 O ATOM 248 CB HIS B 6 -2.502 -0.123 1.208 1.00 0.00 C ATOM 249 CG HIS B 6 -1.362 -1.069 1.002 1.00 0.00 C ATOM 250 ND1 HIS B 6 -0.630 -1.638 2.022 1.00 0.00 N ATOM 251 CD2 HIS B 6 -0.827 -1.538 -0.151 1.00 0.00 C ATOM 252 CE1 HIS B 6 0.308 -2.418 1.464 1.00 0.00 C ATOM 253 NE2 HIS B 6 0.227 -2.393 0.149 1.00 0.00 N ATOM 0 H HIS B 6 -3.629 -2.136 0.317 1.00 0.00 H new ATOM 0 HA HIS B 6 -3.459 -1.020 2.912 1.00 0.00 H new ATOM 0 HB2 HIS B 6 -2.806 0.278 0.241 1.00 0.00 H new ATOM 0 HB3 HIS B 6 -2.157 0.719 1.808 1.00 0.00 H new ATOM 0 HD1 HIS B 6 -0.775 -1.492 3.021 1.00 0.00 H new ATOM 0 HD2 HIS B 6 -1.166 -1.287 -1.145 1.00 0.00 H new ATOM 0 HE1 HIS B 6 1.035 -2.992 2.020 1.00 0.00 H new ATOM 261 N HIS B 7 -5.564 0.347 0.785 1.00 0.00 N ATOM 262 CA HIS B 7 -6.682 1.271 0.651 1.00 0.00 C ATOM 263 C HIS B 7 -8.011 0.546 0.836 1.00 0.00 C ATOM 264 O HIS B 7 -8.687 0.210 -0.135 1.00 0.00 O ATOM 265 CB HIS B 7 -6.644 1.948 -0.720 1.00 0.00 C ATOM 266 CG HIS B 7 -5.386 2.720 -0.977 1.00 0.00 C ATOM 267 ND1 HIS B 7 -5.334 4.094 -1.060 1.00 0.00 N ATOM 268 CD2 HIS B 7 -4.113 2.284 -1.176 1.00 0.00 C ATOM 269 CE1 HIS B 7 -4.064 4.444 -1.302 1.00 0.00 C ATOM 270 NE2 HIS B 7 -3.283 3.383 -1.383 1.00 0.00 N ATOM 0 H HIS B 7 -5.380 -0.213 -0.047 1.00 0.00 H new ATOM 0 HA HIS B 7 -6.592 2.030 1.428 1.00 0.00 H new ATOM 0 HB2 HIS B 7 -6.758 1.188 -1.493 1.00 0.00 H new ATOM 0 HB3 HIS B 7 -7.497 2.621 -0.806 1.00 0.00 H new ATOM 0 HD1 HIS B 7 -6.123 4.732 -0.956 1.00 0.00 H new ATOM 0 HD2 HIS B 7 -3.797 1.251 -1.174 1.00 0.00 H new ATOM 0 HE1 HIS B 7 -3.723 5.462 -1.416 1.00 0.00 H new ATOM 278 N SER B 8 -8.376 0.304 2.091 1.00 0.00 N ATOM 279 CA SER B 8 -9.623 -0.384 2.403 1.00 0.00 C ATOM 280 C SER B 8 -10.392 0.347 3.500 1.00 0.00 C ATOM 281 O SER B 8 -9.814 0.756 4.508 1.00 0.00 O ATOM 282 CB SER B 8 -9.341 -1.823 2.834 1.00 0.00 C ATOM 283 OG SER B 8 -10.542 -2.510 3.140 1.00 0.00 O ATOM 0 H SER B 8 -7.827 0.574 2.907 1.00 0.00 H new ATOM 0 HA SER B 8 -10.237 -0.395 1.502 1.00 0.00 H new ATOM 0 HB2 SER B 8 -8.812 -2.347 2.038 1.00 0.00 H new ATOM 0 HB3 SER B 8 -8.687 -1.823 3.706 1.00 0.00 H new ATOM 0 HG SER B 8 -10.334 -3.428 3.411 1.00 0.00 H new ATOM 289 N GLY B 9 -11.695 0.506 3.296 1.00 0.00 N ATOM 290 CA GLY B 9 -12.521 1.184 4.277 1.00 0.00 C ATOM 291 C GLY B 9 -12.189 2.659 4.398 1.00 0.00 C ATOM 292 O GLY B 9 -11.019 3.043 4.374 1.00 0.00 O ATOM 0 H GLY B 9 -12.194 0.178 2.469 1.00 0.00 H new ATOM 0 HA2 GLY B 9 -13.570 1.073 4.003 1.00 0.00 H new ATOM 0 HA3 GLY B 9 -12.393 0.705 5.248 1.00 0.00 H new ATOM 296 N TYR B 10 -13.220 3.485 4.530 1.00 0.00 N ATOM 297 CA TYR B 10 -13.037 4.926 4.656 1.00 0.00 C ATOM 298 C TYR B 10 -13.365 5.395 6.070 1.00 0.00 C ATOM 299 O TYR B 10 -13.061 6.564 6.390 1.00 0.00 O ATOM 300 CB TYR B 10 -13.916 5.662 3.644 1.00 0.00 C ATOM 301 CG TYR B 10 -15.366 5.241 3.684 1.00 0.00 C ATOM 302 CD1 TYR B 10 -15.821 4.177 2.914 1.00 0.00 C ATOM 303 CD2 TYR B 10 -16.282 5.908 4.489 1.00 0.00 C ATOM 304 CE1 TYR B 10 -17.147 3.789 2.947 1.00 0.00 C ATOM 305 CE2 TYR B 10 -17.610 5.526 4.526 1.00 0.00 C ATOM 306 CZ TYR B 10 -18.037 4.465 3.753 1.00 0.00 C ATOM 307 OH TYR B 10 -19.358 4.081 3.788 1.00 0.00 O ATOM 0 H TYR B 10 -14.193 3.181 4.553 1.00 0.00 H new ATOM 0 HA TYR B 10 -11.991 5.154 4.452 1.00 0.00 H new ATOM 0 HB2 TYR B 10 -13.852 6.734 3.832 1.00 0.00 H new ATOM 0 HB3 TYR B 10 -13.524 5.490 2.642 1.00 0.00 H new ATOM 0 HD1 TYR B 10 -15.127 3.645 2.280 1.00 0.00 H new ATOM 0 HD2 TYR B 10 -15.951 6.738 5.095 1.00 0.00 H new ATOM 0 HE1 TYR B 10 -17.484 2.959 2.343 1.00 0.00 H new ATOM 0 HE2 TYR B 10 -18.310 6.055 5.156 1.00 0.00 H new ATOM 0 HH TYR B 10 -19.851 4.660 4.407 1.00 0.00 H new HETATM 317 N NH2 B 11 -13.962 4.537 6.895 1.00 0.00 N TER 320 NH2 B 11 HETATM 321 ZN ZN A 101 1.636 -3.322 -1.035 1.00 0.00 ZN HETATM 322 ZN ZN A 102 -1.414 3.011 -2.098 1.00 0.00 ZN