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+ -129:sc= 0.0154 (180deg=-0.0935) 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+ -105:sc= 0.0472 (180deg=0) 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 -0.652 7.168 -1.217 1.00 0.00 N ATOM 2 CA ASP A 1 0.555 6.322 -1.024 1.00 0.00 C ATOM 3 C ASP A 1 0.585 5.173 -2.026 1.00 0.00 C ATOM 4 O ASP A 1 -0.457 4.726 -2.503 1.00 0.00 O ATOM 5 CB ASP A 1 0.542 5.776 0.405 1.00 0.00 C ATOM 6 CG ASP A 1 0.578 6.879 1.445 1.00 0.00 C ATOM 7 OD1 ASP A 1 0.187 6.618 2.603 1.00 0.00 O ATOM 8 OD2 ASP A 1 0.997 8.005 1.103 1.00 0.00 O ATOM 0 H1 ASP A 1 -0.369 8.166 -1.287 1.00 0.00 H new ATOM 0 H2 ASP A 1 -1.139 6.884 -2.091 1.00 0.00 H new ATOM 0 H3 ASP A 1 -1.294 7.047 -0.408 1.00 0.00 H new ATOM 0 HA ASP A 1 1.448 6.925 -1.188 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -0.353 5.171 0.552 1.00 0.00 H new ATOM 0 HB3 ASP A 1 1.399 5.118 0.547 1.00 0.00 H new ATOM 15 N ALA A 2 1.787 4.699 -2.340 1.00 0.00 N ATOM 16 CA ALA A 2 1.952 3.602 -3.284 1.00 0.00 C ATOM 17 C ALA A 2 2.635 2.410 -2.625 1.00 0.00 C ATOM 18 O ALA A 2 2.939 2.435 -1.432 1.00 0.00 O ATOM 19 CB ALA A 2 2.751 4.062 -4.493 1.00 0.00 C ATOM 0 H ALA A 2 2.660 5.058 -1.954 1.00 0.00 H new ATOM 0 HA ALA A 2 0.961 3.287 -3.613 1.00 0.00 H new ATOM 0 HB1 ALA A 2 2.867 3.232 -5.190 1.00 0.00 H new ATOM 0 HB2 ALA A 2 2.226 4.880 -4.986 1.00 0.00 H new ATOM 0 HB3 ALA A 2 3.734 4.404 -4.170 1.00 0.00 H new ATOM 25 N GLU A 3 2.870 1.369 -3.412 1.00 0.00 N ATOM 26 CA GLU A 3 3.513 0.158 -2.913 1.00 0.00 C ATOM 27 C GLU A 3 4.846 0.478 -2.243 1.00 0.00 C ATOM 28 O GLU A 3 5.268 -0.216 -1.319 1.00 0.00 O ATOM 29 CB GLU A 3 3.725 -0.836 -4.057 1.00 0.00 C ATOM 30 CG GLU A 3 3.900 -2.274 -3.592 1.00 0.00 C ATOM 31 CD GLU A 3 2.606 -2.883 -3.090 1.00 0.00 C ATOM 32 OE1 GLU A 3 1.736 -2.120 -2.622 1.00 0.00 O ATOM 33 OE2 GLU A 3 2.462 -4.121 -3.170 1.00 0.00 O ATOM 0 H GLU A 3 2.625 1.338 -4.402 1.00 0.00 H new ATOM 0 HA GLU A 3 2.857 -0.290 -2.166 1.00 0.00 H new ATOM 0 HB2 GLU A 3 2.873 -0.784 -4.735 1.00 0.00 H new ATOM 0 HB3 GLU A 3 4.605 -0.538 -4.627 1.00 0.00 H new ATOM 0 HG2 GLU A 3 4.285 -2.875 -4.416 1.00 0.00 H new ATOM 0 HG3 GLU A 3 4.646 -2.307 -2.798 1.00 0.00 H new ATOM 40 N PHE A 4 5.509 1.529 -2.708 1.00 0.00 N ATOM 41 CA PHE A 4 6.791 1.924 -2.138 1.00 0.00 C ATOM 42 C PHE A 4 6.595 2.676 -0.825 1.00 0.00 C ATOM 43 O PHE A 4 7.465 2.662 0.045 1.00 0.00 O ATOM 44 CB PHE A 4 7.583 2.783 -3.130 1.00 0.00 C ATOM 45 CG PHE A 4 7.016 4.161 -3.339 1.00 0.00 C ATOM 46 CD1 PHE A 4 7.280 5.176 -2.434 1.00 0.00 C ATOM 47 CD2 PHE A 4 6.230 4.441 -4.445 1.00 0.00 C ATOM 48 CE1 PHE A 4 6.769 6.445 -2.626 1.00 0.00 C ATOM 49 CE2 PHE A 4 5.716 5.710 -4.642 1.00 0.00 C ATOM 50 CZ PHE A 4 5.986 6.712 -3.732 1.00 0.00 C ATOM 0 H PHE A 4 5.183 2.120 -3.473 1.00 0.00 H new ATOM 0 HA PHE A 4 7.360 1.018 -1.932 1.00 0.00 H new ATOM 0 HB2 PHE A 4 8.610 2.874 -2.776 1.00 0.00 H new ATOM 0 HB3 PHE A 4 7.621 2.268 -4.090 1.00 0.00 H new ATOM 0 HD1 PHE A 4 7.893 4.973 -1.568 1.00 0.00 H new ATOM 0 HD2 PHE A 4 6.016 3.661 -5.160 1.00 0.00 H new ATOM 0 HE1 PHE A 4 6.981 7.227 -1.912 1.00 0.00 H new ATOM 0 HE2 PHE A 4 5.104 5.917 -5.507 1.00 0.00 H new ATOM 0 HZ PHE A 4 5.586 7.703 -3.885 1.00 0.00 H new ATOM 60 N ARG A 5 5.446 3.333 -0.688 1.00 0.00 N ATOM 61 CA ARG A 5 5.138 4.090 0.520 1.00 0.00 C ATOM 62 C ARG A 5 4.597 3.182 1.619 1.00 0.00 C ATOM 63 O ARG A 5 4.934 3.342 2.791 1.00 0.00 O ATOM 64 CB ARG A 5 4.124 5.190 0.208 1.00 0.00 C ATOM 65 CG ARG A 5 3.816 6.087 1.396 1.00 0.00 C ATOM 66 CD ARG A 5 3.900 7.558 1.022 1.00 0.00 C ATOM 67 NE ARG A 5 5.238 8.100 1.250 1.00 0.00 N ATOM 68 CZ ARG A 5 5.926 8.805 0.350 1.00 0.00 C ATOM 69 NH1 ARG A 5 5.404 9.082 -0.838 1.00 0.00 N ATOM 70 NH2 ARG A 5 7.143 9.240 0.648 1.00 0.00 N ATOM 0 H ARG A 5 4.714 3.356 -1.398 1.00 0.00 H new ATOM 0 HA ARG A 5 6.063 4.542 0.877 1.00 0.00 H new ATOM 0 HB2 ARG A 5 4.504 5.802 -0.610 1.00 0.00 H new ATOM 0 HB3 ARG A 5 3.198 4.732 -0.140 1.00 0.00 H new ATOM 0 HG2 ARG A 5 2.818 5.863 1.773 1.00 0.00 H new ATOM 0 HG3 ARG A 5 4.517 5.876 2.204 1.00 0.00 H new ATOM 0 HD2 ARG A 5 3.631 7.682 -0.027 1.00 0.00 H new ATOM 0 HD3 ARG A 5 3.174 8.124 1.606 1.00 0.00 H new ATOM 0 HE ARG A 5 5.674 7.928 2.156 1.00 0.00 H new ATOM 0 HH11 ARG A 5 4.467 8.755 -1.072 1.00 0.00 H new ATOM 0 HH12 ARG A 5 5.940 9.622 -1.517 1.00 0.00 H new ATOM 0 HH21 ARG A 5 7.548 9.035 1.561 1.00 0.00 H new ATOM 0 HH22 ARG A 5 7.674 9.779 -0.036 1.00 0.00 H new ATOM 84 N HIS A 6 3.756 2.228 1.232 1.00 0.00 N ATOM 85 CA HIS A 6 3.168 1.295 2.190 1.00 0.00 C ATOM 86 C HIS A 6 4.230 0.361 2.751 1.00 0.00 C ATOM 87 O HIS A 6 4.229 0.041 3.939 1.00 0.00 O ATOM 88 CB HIS A 6 2.066 0.469 1.527 1.00 0.00 C ATOM 89 CG HIS A 6 1.002 1.296 0.885 1.00 0.00 C ATOM 90 ND1 HIS A 6 0.166 2.147 1.572 1.00 0.00 N ATOM 91 CD2 HIS A 6 0.648 1.396 -0.419 1.00 0.00 C ATOM 92 CE1 HIS A 6 -0.652 2.724 0.684 1.00 0.00 C ATOM 93 NE2 HIS A 6 -0.400 2.304 -0.539 1.00 0.00 N ATOM 0 H HIS A 6 3.466 2.080 0.265 1.00 0.00 H new ATOM 0 HA HIS A 6 2.739 1.878 3.005 1.00 0.00 H new ATOM 0 HB2 HIS A 6 2.513 -0.180 0.774 1.00 0.00 H new ATOM 0 HB3 HIS A 6 1.609 -0.178 2.275 1.00 0.00 H new ATOM 0 HD1 HIS A 6 0.169 2.309 2.579 1.00 0.00 H new ATOM 0 HD2 HIS A 6 1.106 0.857 -1.235 1.00 0.00 H new ATOM 0 HE1 HIS A 6 -1.419 3.441 0.937 1.00 0.00 H new ATOM 101 N HIS A 7 5.127 -0.076 1.881 1.00 0.00 N ATOM 102 CA HIS A 7 6.196 -0.981 2.275 1.00 0.00 C ATOM 103 C HIS A 7 7.471 -0.207 2.600 1.00 0.00 C ATOM 104 O HIS A 7 8.030 0.474 1.742 1.00 0.00 O ATOM 105 CB HIS A 7 6.461 -1.988 1.156 1.00 0.00 C ATOM 106 CG HIS A 7 5.271 -2.830 0.812 1.00 0.00 C ATOM 107 ND1 HIS A 7 5.105 -4.132 1.230 1.00 0.00 N ATOM 108 CD2 HIS A 7 4.172 -2.537 0.064 1.00 0.00 C ATOM 109 CE1 HIS A 7 3.943 -4.580 0.731 1.00 0.00 C ATOM 110 NE2 HIS A 7 3.342 -3.652 0.016 1.00 0.00 N ATOM 0 H HIS A 7 5.136 0.182 0.894 1.00 0.00 H new ATOM 0 HA HIS A 7 5.885 -1.515 3.173 1.00 0.00 H new ATOM 0 HB2 HIS A 7 6.785 -1.451 0.265 1.00 0.00 H new ATOM 0 HB3 HIS A 7 7.283 -2.640 1.452 1.00 0.00 H new ATOM 0 HD1 HIS A 7 5.751 -4.662 1.815 1.00 0.00 H new ATOM 0 HD2 HIS A 7 3.976 -1.590 -0.416 1.00 0.00 H new ATOM 0 HE1 HIS A 7 3.551 -5.573 0.895 1.00 0.00 H new ATOM 118 N SER A 8 7.921 -0.316 3.846 1.00 0.00 N ATOM 119 CA SER A 8 9.126 0.375 4.287 1.00 0.00 C ATOM 120 C SER A 8 10.246 -0.618 4.580 1.00 0.00 C ATOM 121 O SER A 8 9.994 -1.745 5.008 1.00 0.00 O ATOM 122 CB SER A 8 8.832 1.212 5.533 1.00 0.00 C ATOM 123 OG SER A 8 7.904 2.244 5.247 1.00 0.00 O ATOM 0 H SER A 8 7.469 -0.877 4.568 1.00 0.00 H new ATOM 0 HA SER A 8 9.451 1.035 3.483 1.00 0.00 H new ATOM 0 HB2 SER A 8 8.436 0.571 6.321 1.00 0.00 H new ATOM 0 HB3 SER A 8 9.758 1.646 5.910 1.00 0.00 H new ATOM 0 HG SER A 8 7.732 2.763 6.060 1.00 0.00 H new ATOM 129 N GLY A 9 11.483 -0.191 4.349 1.00 0.00 N ATOM 130 CA GLY A 9 12.624 -1.053 4.594 1.00 0.00 C ATOM 131 C GLY A 9 13.410 -1.343 3.330 1.00 0.00 C ATOM 132 O GLY A 9 13.871 -2.464 3.121 1.00 0.00 O ATOM 0 H GLY A 9 11.716 0.737 3.996 1.00 0.00 H new ATOM 0 HA2 GLY A 9 13.280 -0.584 5.327 1.00 0.00 H new ATOM 0 HA3 GLY A 9 12.280 -1.992 5.029 1.00 0.00 H new ATOM 136 N TYR A 10 13.564 -0.327 2.486 1.00 0.00 N ATOM 137 CA TYR A 10 14.299 -0.477 1.234 1.00 0.00 C ATOM 138 C TYR A 10 13.682 -1.569 0.367 1.00 0.00 C ATOM 139 O TYR A 10 12.902 -1.228 -0.546 1.00 0.00 O ATOM 140 CB TYR A 10 15.767 -0.801 1.519 1.00 0.00 C ATOM 141 CG TYR A 10 16.507 0.313 2.222 1.00 0.00 C ATOM 142 CD1 TYR A 10 16.139 0.721 3.498 1.00 0.00 C ATOM 143 CD2 TYR A 10 17.575 0.958 1.611 1.00 0.00 C ATOM 144 CE1 TYR A 10 16.812 1.739 4.145 1.00 0.00 C ATOM 145 CE2 TYR A 10 18.254 1.977 2.251 1.00 0.00 C ATOM 146 CZ TYR A 10 17.869 2.364 3.517 1.00 0.00 C ATOM 147 OH TYR A 10 18.543 3.378 4.158 1.00 0.00 O ATOM 0 H TYR A 10 13.190 0.608 2.646 1.00 0.00 H new ATOM 0 HA TYR A 10 14.241 0.466 0.691 1.00 0.00 H new ATOM 0 HB2 TYR A 10 15.819 -1.703 2.129 1.00 0.00 H new ATOM 0 HB3 TYR A 10 16.271 -1.023 0.578 1.00 0.00 H new ATOM 0 HD1 TYR A 10 15.312 0.234 3.993 1.00 0.00 H new ATOM 0 HD2 TYR A 10 17.880 0.658 0.619 1.00 0.00 H new ATOM 0 HE1 TYR A 10 16.512 2.044 5.137 1.00 0.00 H new ATOM 0 HE2 TYR A 10 19.082 2.468 1.762 1.00 0.00 H new ATOM 0 HH TYR A 10 19.261 3.711 3.579 1.00 0.00 H new HETATM 157 N NH2 A 11 14.007 -2.835 0.622 1.00 0.00 N TER 160 NH2 A 11 ATOM 161 N ASP B 1 0.947 -7.184 0.683 1.00 0.00 N ATOM 162 CA ASP B 1 -0.375 -6.578 0.380 1.00 0.00 C ATOM 163 C ASP B 1 -0.296 -5.654 -0.829 1.00 0.00 C ATOM 164 O ASP B 1 0.784 -5.201 -1.206 1.00 0.00 O ATOM 165 CB ASP B 1 -0.848 -5.798 1.607 1.00 0.00 C ATOM 166 CG ASP B 1 -1.417 -6.700 2.685 1.00 0.00 C ATOM 167 OD1 ASP B 1 -1.619 -6.217 3.819 1.00 0.00 O ATOM 168 OD2 ASP B 1 -1.664 -7.890 2.395 1.00 0.00 O ATOM 0 H1 ASP B 1 0.951 -8.179 0.380 1.00 0.00 H new ATOM 0 H2 ASP B 1 1.691 -6.665 0.176 1.00 0.00 H new ATOM 0 H3 ASP B 1 1.126 -7.133 1.706 1.00 0.00 H new ATOM 0 HA ASP B 1 -1.083 -7.372 0.141 1.00 0.00 H new ATOM 0 HB2 ASP B 1 -0.013 -5.230 2.017 1.00 0.00 H new ATOM 0 HB3 ASP B 1 -1.606 -5.076 1.304 1.00 0.00 H new ATOM 175 N ALA B 2 -1.447 -5.378 -1.433 1.00 0.00 N ATOM 176 CA ALA B 2 -1.513 -4.509 -2.602 1.00 0.00 C ATOM 177 C ALA B 2 -2.232 -3.204 -2.281 1.00 0.00 C ATOM 178 O ALA B 2 -2.692 -2.994 -1.159 1.00 0.00 O ATOM 179 CB ALA B 2 -2.206 -5.224 -3.750 1.00 0.00 C ATOM 0 H ALA B 2 -2.349 -5.745 -1.131 1.00 0.00 H new ATOM 0 HA ALA B 2 -0.493 -4.266 -2.899 1.00 0.00 H new ATOM 0 HB1 ALA B 2 -2.249 -4.564 -4.617 1.00 0.00 H new ATOM 0 HB2 ALA B 2 -1.649 -6.125 -4.007 1.00 0.00 H new ATOM 0 HB3 ALA B 2 -3.218 -5.496 -3.451 1.00 0.00 H new ATOM 185 N GLU B 3 -2.323 -2.333 -3.280 1.00 0.00 N ATOM 186 CA GLU B 3 -2.981 -1.039 -3.119 1.00 0.00 C ATOM 187 C GLU B 3 -4.385 -1.200 -2.541 1.00 0.00 C ATOM 188 O GLU B 3 -4.831 -0.382 -1.738 1.00 0.00 O ATOM 189 CB GLU B 3 -3.052 -0.314 -4.465 1.00 0.00 C ATOM 190 CG GLU B 3 -3.349 1.172 -4.343 1.00 0.00 C ATOM 191 CD GLU B 3 -2.126 1.979 -3.956 1.00 0.00 C ATOM 192 OE1 GLU B 3 -1.195 1.393 -3.367 1.00 0.00 O ATOM 193 OE2 GLU B 3 -2.097 3.192 -4.246 1.00 0.00 O ATOM 0 H GLU B 3 -1.948 -2.499 -4.214 1.00 0.00 H new ATOM 0 HA GLU B 3 -2.391 -0.447 -2.420 1.00 0.00 H new ATOM 0 HB2 GLU B 3 -2.105 -0.445 -4.989 1.00 0.00 H new ATOM 0 HB3 GLU B 3 -3.823 -0.780 -5.079 1.00 0.00 H new ATOM 0 HG2 GLU B 3 -3.738 1.541 -5.292 1.00 0.00 H new ATOM 0 HG3 GLU B 3 -4.130 1.323 -3.598 1.00 0.00 H new ATOM 200 N PHE B 4 -5.076 -2.257 -2.950 1.00 0.00 N ATOM 201 CA PHE B 4 -6.426 -2.512 -2.462 1.00 0.00 C ATOM 202 C PHE B 4 -6.396 -2.923 -0.994 1.00 0.00 C ATOM 203 O PHE B 4 -7.333 -2.650 -0.244 1.00 0.00 O ATOM 204 CB PHE B 4 -7.115 -3.586 -3.306 1.00 0.00 C ATOM 205 CG PHE B 4 -6.504 -4.951 -3.182 1.00 0.00 C ATOM 206 CD1 PHE B 4 -6.947 -5.838 -2.215 1.00 0.00 C ATOM 207 CD2 PHE B 4 -5.489 -5.351 -4.037 1.00 0.00 C ATOM 208 CE1 PHE B 4 -6.390 -7.098 -2.103 1.00 0.00 C ATOM 209 CE2 PHE B 4 -4.928 -6.608 -3.930 1.00 0.00 C ATOM 210 CZ PHE B 4 -5.379 -7.484 -2.961 1.00 0.00 C ATOM 0 H PHE B 4 -4.727 -2.948 -3.614 1.00 0.00 H new ATOM 0 HA PHE B 4 -7.000 -1.589 -2.550 1.00 0.00 H new ATOM 0 HB2 PHE B 4 -8.164 -3.642 -3.016 1.00 0.00 H new ATOM 0 HB3 PHE B 4 -7.089 -3.282 -4.352 1.00 0.00 H new ATOM 0 HD1 PHE B 4 -7.737 -5.542 -1.541 1.00 0.00 H new ATOM 0 HD2 PHE B 4 -5.133 -4.671 -4.796 1.00 0.00 H new ATOM 0 HE1 PHE B 4 -6.745 -7.780 -1.345 1.00 0.00 H new ATOM 0 HE2 PHE B 4 -4.138 -6.906 -4.603 1.00 0.00 H new ATOM 0 HZ PHE B 4 -4.942 -8.468 -2.875 1.00 0.00 H new ATOM 220 N ARG B 5 -5.307 -3.567 -0.584 1.00 0.00 N ATOM 221 CA ARG B 5 -5.153 -3.994 0.801 1.00 0.00 C ATOM 222 C ARG B 5 -4.873 -2.791 1.690 1.00 0.00 C ATOM 223 O ARG B 5 -5.442 -2.649 2.771 1.00 0.00 O ATOM 224 CB ARG B 5 -4.007 -4.995 0.935 1.00 0.00 C ATOM 225 CG ARG B 5 -4.263 -6.329 0.259 1.00 0.00 C ATOM 226 CD ARG B 5 -5.365 -7.110 0.958 1.00 0.00 C ATOM 227 NE ARG B 5 -5.457 -8.483 0.466 1.00 0.00 N ATOM 228 CZ ARG B 5 -6.359 -9.365 0.892 1.00 0.00 C ATOM 229 NH1 ARG B 5 -7.247 -9.023 1.816 1.00 0.00 N ATOM 230 NH2 ARG B 5 -6.373 -10.593 0.392 1.00 0.00 N ATOM 0 H ARG B 5 -4.521 -3.804 -1.190 1.00 0.00 H new ATOM 0 HA ARG B 5 -6.081 -4.473 1.113 1.00 0.00 H new ATOM 0 HB2 ARG B 5 -3.104 -4.554 0.513 1.00 0.00 H new ATOM 0 HB3 ARG B 5 -3.813 -5.168 1.993 1.00 0.00 H new ATOM 0 HG2 ARG B 5 -4.539 -6.163 -0.782 1.00 0.00 H new ATOM 0 HG3 ARG B 5 -3.346 -6.918 0.256 1.00 0.00 H new ATOM 0 HD2 ARG B 5 -5.177 -7.121 2.032 1.00 0.00 H new ATOM 0 HD3 ARG B 5 -6.319 -6.606 0.807 1.00 0.00 H new ATOM 0 HE ARG B 5 -4.791 -8.783 -0.246 1.00 0.00 H new ATOM 0 HH11 ARG B 5 -7.241 -8.080 2.204 1.00 0.00 H new ATOM 0 HH12 ARG B 5 -7.935 -9.703 2.138 1.00 0.00 H new ATOM 0 HH21 ARG B 5 -5.693 -10.862 -0.319 1.00 0.00 H new ATOM 0 HH22 ARG B 5 -7.064 -11.269 0.718 1.00 0.00 H new ATOM 244 N HIS B 6 -3.982 -1.929 1.214 1.00 0.00 N ATOM 245 CA HIS B 6 -3.603 -0.727 1.948 1.00 0.00 C ATOM 246 C HIS B 6 -4.738 0.288 1.953 1.00 0.00 C ATOM 247 O HIS B 6 -4.999 0.943 2.962 1.00 0.00 O ATOM 248 CB HIS B 6 -2.359 -0.098 1.321 1.00 0.00 C ATOM 249 CG HIS B 6 -1.267 -1.078 1.028 1.00 0.00 C ATOM 250 ND1 HIS B 6 -0.588 -1.791 1.992 1.00 0.00 N ATOM 251 CD2 HIS B 6 -0.737 -1.456 -0.162 1.00 0.00 C ATOM 252 CE1 HIS B 6 0.315 -2.563 1.367 1.00 0.00 C ATOM 253 NE2 HIS B 6 0.262 -2.396 0.061 1.00 0.00 N ATOM 0 H HIS B 6 -3.506 -2.041 0.319 1.00 0.00 H new ATOM 0 HA HIS B 6 -3.387 -1.014 2.977 1.00 0.00 H new ATOM 0 HB2 HIS B 6 -2.644 0.402 0.395 1.00 0.00 H new ATOM 0 HB3 HIS B 6 -1.974 0.670 1.992 1.00 0.00 H new ATOM 0 HD1 HIS B 6 -0.743 -1.741 2.999 1.00 0.00 H new ATOM 0 HD2 HIS B 6 -1.043 -1.085 -1.129 1.00 0.00 H new ATOM 0 HE1 HIS B 6 0.996 -3.234 1.869 1.00 0.00 H new ATOM 261 N HIS B 7 -5.405 0.417 0.811 1.00 0.00 N ATOM 262 CA HIS B 7 -6.509 1.357 0.670 1.00 0.00 C ATOM 263 C HIS B 7 -7.838 0.696 1.014 1.00 0.00 C ATOM 264 O HIS B 7 -8.074 -0.464 0.673 1.00 0.00 O ATOM 265 CB HIS B 7 -6.553 1.906 -0.757 1.00 0.00 C ATOM 266 CG HIS B 7 -5.357 2.734 -1.120 1.00 0.00 C ATOM 267 ND1 HIS B 7 -5.404 4.092 -1.343 1.00 0.00 N ATOM 268 CD2 HIS B 7 -4.062 2.369 -1.303 1.00 0.00 C ATOM 269 CE1 HIS B 7 -4.165 4.501 -1.650 1.00 0.00 C ATOM 270 NE2 HIS B 7 -3.313 3.493 -1.640 1.00 0.00 N ATOM 0 H HIS B 7 -5.199 -0.119 -0.032 1.00 0.00 H new ATOM 0 HA HIS B 7 -6.346 2.179 1.367 1.00 0.00 H new ATOM 0 HB2 HIS B 7 -6.633 1.073 -1.455 1.00 0.00 H new ATOM 0 HB3 HIS B 7 -7.452 2.510 -0.877 1.00 0.00 H new ATOM 0 HD1 HIS B 7 -6.234 4.682 -1.285 1.00 0.00 H new ATOM 0 HD2 HIS B 7 -3.675 1.366 -1.203 1.00 0.00 H new ATOM 0 HE1 HIS B 7 -3.898 5.523 -1.876 1.00 0.00 H new ATOM 278 N SER B 8 -8.705 1.442 1.691 1.00 0.00 N ATOM 279 CA SER B 8 -10.014 0.930 2.081 1.00 0.00 C ATOM 280 C SER B 8 -11.110 1.508 1.191 1.00 0.00 C ATOM 281 O SER B 8 -11.302 2.721 1.135 1.00 0.00 O ATOM 282 CB SER B 8 -10.298 1.267 3.545 1.00 0.00 C ATOM 283 OG SER B 8 -11.580 0.803 3.936 1.00 0.00 O ATOM 0 H SER B 8 -8.525 2.403 1.981 1.00 0.00 H new ATOM 0 HA SER B 8 -10.006 -0.153 1.959 1.00 0.00 H new ATOM 0 HB2 SER B 8 -9.535 0.816 4.180 1.00 0.00 H new ATOM 0 HB3 SER B 8 -10.238 2.345 3.692 1.00 0.00 H new ATOM 0 HG SER B 8 -11.737 1.029 4.877 1.00 0.00 H new ATOM 289 N GLY B 9 -11.827 0.628 0.499 1.00 0.00 N ATOM 290 CA GLY B 9 -12.897 1.068 -0.377 1.00 0.00 C ATOM 291 C GLY B 9 -14.224 0.401 -0.063 1.00 0.00 C ATOM 292 O GLY B 9 -15.126 0.380 -0.899 1.00 0.00 O ATOM 0 H GLY B 9 -11.686 -0.382 0.529 1.00 0.00 H new ATOM 0 HA2 GLY B 9 -13.009 2.149 -0.292 1.00 0.00 H new ATOM 0 HA3 GLY B 9 -12.625 0.856 -1.411 1.00 0.00 H new ATOM 296 N TYR B 10 -14.343 -0.143 1.144 1.00 0.00 N ATOM 297 CA TYR B 10 -15.570 -0.812 1.561 1.00 0.00 C ATOM 298 C TYR B 10 -16.582 0.194 2.097 1.00 0.00 C ATOM 299 O TYR B 10 -17.601 0.429 1.414 1.00 0.00 O ATOM 300 CB TYR B 10 -15.265 -1.865 2.629 1.00 0.00 C ATOM 301 CG TYR B 10 -14.314 -2.944 2.163 1.00 0.00 C ATOM 302 CD1 TYR B 10 -12.948 -2.838 2.391 1.00 0.00 C ATOM 303 CD2 TYR B 10 -14.784 -4.069 1.496 1.00 0.00 C ATOM 304 CE1 TYR B 10 -12.076 -3.823 1.966 1.00 0.00 C ATOM 305 CE2 TYR B 10 -13.917 -5.059 1.070 1.00 0.00 C ATOM 306 CZ TYR B 10 -12.566 -4.930 1.306 1.00 0.00 C ATOM 307 OH TYR B 10 -11.700 -5.913 0.884 1.00 0.00 O ATOM 0 H TYR B 10 -13.606 -0.134 1.849 1.00 0.00 H new ATOM 0 HA TYR B 10 -16.000 -1.304 0.689 1.00 0.00 H new ATOM 0 HB2 TYR B 10 -14.840 -1.371 3.503 1.00 0.00 H new ATOM 0 HB3 TYR B 10 -16.199 -2.328 2.947 1.00 0.00 H new ATOM 0 HD1 TYR B 10 -12.561 -1.973 2.908 1.00 0.00 H new ATOM 0 HD2 TYR B 10 -15.842 -4.172 1.307 1.00 0.00 H new ATOM 0 HE1 TYR B 10 -11.016 -3.726 2.150 1.00 0.00 H new ATOM 0 HE2 TYR B 10 -14.297 -5.929 0.555 1.00 0.00 H new ATOM 0 HH TYR B 10 -12.205 -6.624 0.437 1.00 0.00 H new HETATM 317 N NH2 B 11 -16.333 0.776 3.269 1.00 0.00 N TER 320 NH2 B 11 HETATM 321 ZN ZN A 101 1.665 -3.365 -1.101 1.00 0.00 ZN HETATM 322 ZN ZN A 102 -1.431 2.960 -2.204 1.00 0.00 ZN