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= 0.0385 (180deg=-0.00226) 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= 0.0605 (180deg=-0.00635) 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 -0.683 7.197 -1.041 1.00 0.00 N ATOM 2 CA ASP A 1 0.519 6.337 -0.882 1.00 0.00 C ATOM 3 C ASP A 1 0.540 5.220 -1.919 1.00 0.00 C ATOM 4 O ASP A 1 -0.505 4.798 -2.414 1.00 0.00 O ATOM 5 CB ASP A 1 0.510 5.743 0.529 1.00 0.00 C ATOM 6 CG ASP A 1 0.763 6.786 1.598 1.00 0.00 C ATOM 7 OD1 ASP A 1 0.428 6.525 2.772 1.00 0.00 O ATOM 8 OD2 ASP A 1 1.295 7.864 1.262 1.00 0.00 O ATOM 0 H1 ASP A 1 -0.388 8.168 -1.266 1.00 0.00 H new ATOM 0 H2 ASP A 1 -1.275 6.828 -1.812 1.00 0.00 H new ATOM 0 H3 ASP A 1 -1.229 7.198 -0.156 1.00 0.00 H new ATOM 0 HA ASP A 1 1.413 6.942 -1.032 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -0.452 5.265 0.713 1.00 0.00 H new ATOM 0 HB3 ASP A 1 1.271 4.965 0.597 1.00 0.00 H new ATOM 15 N ALA A 2 1.735 4.744 -2.245 1.00 0.00 N ATOM 16 CA ALA A 2 1.896 3.675 -3.223 1.00 0.00 C ATOM 17 C ALA A 2 2.585 2.466 -2.602 1.00 0.00 C ATOM 18 O ALA A 2 2.973 2.491 -1.434 1.00 0.00 O ATOM 19 CB ALA A 2 2.680 4.174 -4.425 1.00 0.00 C ATOM 0 H ALA A 2 2.610 5.083 -1.845 1.00 0.00 H new ATOM 0 HA ALA A 2 0.905 3.365 -3.555 1.00 0.00 H new ATOM 0 HB1 ALA A 2 2.793 3.365 -5.147 1.00 0.00 H new ATOM 0 HB2 ALA A 2 2.146 5.003 -4.889 1.00 0.00 H new ATOM 0 HB3 ALA A 2 3.665 4.512 -4.102 1.00 0.00 H new ATOM 25 N GLU A 3 2.734 1.409 -3.392 1.00 0.00 N ATOM 26 CA GLU A 3 3.373 0.183 -2.925 1.00 0.00 C ATOM 27 C GLU A 3 4.742 0.472 -2.313 1.00 0.00 C ATOM 28 O GLU A 3 5.211 -0.260 -1.443 1.00 0.00 O ATOM 29 CB GLU A 3 3.517 -0.811 -4.080 1.00 0.00 C ATOM 30 CG GLU A 3 3.853 -2.224 -3.631 1.00 0.00 C ATOM 31 CD GLU A 3 2.643 -2.969 -3.104 1.00 0.00 C ATOM 32 OE1 GLU A 3 1.711 -2.308 -2.602 1.00 0.00 O ATOM 33 OE2 GLU A 3 2.625 -4.214 -3.198 1.00 0.00 O ATOM 0 H GLU A 3 2.420 1.376 -4.362 1.00 0.00 H new ATOM 0 HA GLU A 3 2.739 -0.253 -2.152 1.00 0.00 H new ATOM 0 HB2 GLU A 3 2.587 -0.831 -4.649 1.00 0.00 H new ATOM 0 HB3 GLU A 3 4.296 -0.459 -4.756 1.00 0.00 H new ATOM 0 HG2 GLU A 3 4.279 -2.776 -4.469 1.00 0.00 H new ATOM 0 HG3 GLU A 3 4.617 -2.183 -2.855 1.00 0.00 H new ATOM 40 N PHE A 4 5.382 1.542 -2.772 1.00 0.00 N ATOM 41 CA PHE A 4 6.696 1.914 -2.263 1.00 0.00 C ATOM 42 C PHE A 4 6.580 2.654 -0.933 1.00 0.00 C ATOM 43 O PHE A 4 7.489 2.605 -0.104 1.00 0.00 O ATOM 44 CB PHE A 4 7.439 2.782 -3.281 1.00 0.00 C ATOM 45 CG PHE A 4 6.793 4.116 -3.526 1.00 0.00 C ATOM 46 CD1 PHE A 4 6.881 5.128 -2.583 1.00 0.00 C ATOM 47 CD2 PHE A 4 6.099 4.358 -4.701 1.00 0.00 C ATOM 48 CE1 PHE A 4 6.288 6.356 -2.808 1.00 0.00 C ATOM 49 CE2 PHE A 4 5.504 5.584 -4.930 1.00 0.00 C ATOM 50 CZ PHE A 4 5.599 6.585 -3.982 1.00 0.00 C ATOM 0 H PHE A 4 5.014 2.164 -3.492 1.00 0.00 H new ATOM 0 HA PHE A 4 7.262 0.997 -2.098 1.00 0.00 H new ATOM 0 HB2 PHE A 4 8.459 2.941 -2.933 1.00 0.00 H new ATOM 0 HB3 PHE A 4 7.505 2.242 -4.225 1.00 0.00 H new ATOM 0 HD1 PHE A 4 7.419 4.955 -1.662 1.00 0.00 H new ATOM 0 HD2 PHE A 4 6.022 3.580 -5.446 1.00 0.00 H new ATOM 0 HE1 PHE A 4 6.364 7.136 -2.065 1.00 0.00 H new ATOM 0 HE2 PHE A 4 4.965 5.760 -5.849 1.00 0.00 H new ATOM 0 HZ PHE A 4 5.135 7.544 -4.159 1.00 0.00 H new ATOM 60 N ARG A 5 5.460 3.342 -0.734 1.00 0.00 N ATOM 61 CA ARG A 5 5.233 4.094 0.494 1.00 0.00 C ATOM 62 C ARG A 5 4.714 3.186 1.604 1.00 0.00 C ATOM 63 O ARG A 5 5.102 3.324 2.764 1.00 0.00 O ATOM 64 CB ARG A 5 4.243 5.230 0.243 1.00 0.00 C ATOM 65 CG ARG A 5 4.009 6.110 1.458 1.00 0.00 C ATOM 66 CD ARG A 5 5.296 6.779 1.915 1.00 0.00 C ATOM 67 NE ARG A 5 5.088 7.630 3.084 1.00 0.00 N ATOM 68 CZ ARG A 5 6.049 8.349 3.659 1.00 0.00 C ATOM 69 NH1 ARG A 5 7.288 8.316 3.180 1.00 0.00 N ATOM 70 NH2 ARG A 5 5.773 9.104 4.713 1.00 0.00 N ATOM 0 H ARG A 5 4.696 3.394 -1.408 1.00 0.00 H new ATOM 0 HA ARG A 5 6.186 4.515 0.813 1.00 0.00 H new ATOM 0 HB2 ARG A 5 4.611 5.847 -0.577 1.00 0.00 H new ATOM 0 HB3 ARG A 5 3.291 4.807 -0.078 1.00 0.00 H new ATOM 0 HG2 ARG A 5 3.266 6.871 1.220 1.00 0.00 H new ATOM 0 HG3 ARG A 5 3.601 5.509 2.271 1.00 0.00 H new ATOM 0 HD2 ARG A 5 6.037 6.015 2.150 1.00 0.00 H new ATOM 0 HD3 ARG A 5 5.703 7.377 1.099 1.00 0.00 H new ATOM 0 HE ARG A 5 4.151 7.676 3.483 1.00 0.00 H new ATOM 0 HH11 ARG A 5 7.506 7.738 2.368 1.00 0.00 H new ATOM 0 HH12 ARG A 5 8.021 8.869 3.624 1.00 0.00 H new ATOM 0 HH21 ARG A 5 4.823 9.134 5.084 1.00 0.00 H new ATOM 0 HH22 ARG A 5 6.510 9.655 5.153 1.00 0.00 H new ATOM 84 N HIS A 6 3.833 2.259 1.243 1.00 0.00 N ATOM 85 CA HIS A 6 3.260 1.331 2.213 1.00 0.00 C ATOM 86 C HIS A 6 4.331 0.397 2.754 1.00 0.00 C ATOM 87 O HIS A 6 4.373 0.101 3.949 1.00 0.00 O ATOM 88 CB HIS A 6 2.144 0.507 1.572 1.00 0.00 C ATOM 89 CG HIS A 6 1.088 1.332 0.910 1.00 0.00 C ATOM 90 ND1 HIS A 6 0.274 2.220 1.577 1.00 0.00 N ATOM 91 CD2 HIS A 6 0.722 1.393 -0.394 1.00 0.00 C ATOM 92 CE1 HIS A 6 -0.546 2.779 0.677 1.00 0.00 C ATOM 93 NE2 HIS A 6 -0.314 2.312 -0.535 1.00 0.00 N ATOM 0 H HIS A 6 3.500 2.130 0.288 1.00 0.00 H new ATOM 0 HA HIS A 6 2.846 1.915 3.035 1.00 0.00 H new ATOM 0 HB2 HIS A 6 2.580 -0.167 0.835 1.00 0.00 H new ATOM 0 HB3 HIS A 6 1.679 -0.115 2.337 1.00 0.00 H new ATOM 0 HD1 HIS A 6 0.292 2.417 2.578 1.00 0.00 H new ATOM 0 HD2 HIS A 6 1.164 0.820 -1.196 1.00 0.00 H new ATOM 0 HE1 HIS A 6 -1.299 3.516 0.913 1.00 0.00 H new ATOM 101 N HIS A 7 5.190 -0.070 1.859 1.00 0.00 N ATOM 102 CA HIS A 7 6.266 -0.978 2.231 1.00 0.00 C ATOM 103 C HIS A 7 7.556 -0.210 2.494 1.00 0.00 C ATOM 104 O HIS A 7 7.989 0.597 1.671 1.00 0.00 O ATOM 105 CB HIS A 7 6.484 -2.008 1.124 1.00 0.00 C ATOM 106 CG HIS A 7 5.278 -2.850 0.838 1.00 0.00 C ATOM 107 ND1 HIS A 7 5.107 -4.132 1.314 1.00 0.00 N ATOM 108 CD2 HIS A 7 4.171 -2.577 0.096 1.00 0.00 C ATOM 109 CE1 HIS A 7 3.936 -4.589 0.852 1.00 0.00 C ATOM 110 NE2 HIS A 7 3.331 -3.686 0.107 1.00 0.00 N ATOM 0 H HIS A 7 5.162 0.166 0.867 1.00 0.00 H new ATOM 0 HA HIS A 7 5.982 -1.493 3.149 1.00 0.00 H new ATOM 0 HB2 HIS A 7 6.779 -1.490 0.211 1.00 0.00 H new ATOM 0 HB3 HIS A 7 7.312 -2.659 1.404 1.00 0.00 H new ATOM 0 HD1 HIS A 7 5.757 -4.642 1.912 1.00 0.00 H new ATOM 0 HD2 HIS A 7 3.976 -1.648 -0.419 1.00 0.00 H new ATOM 0 HE1 HIS A 7 3.539 -5.571 1.063 1.00 0.00 H new ATOM 118 N SER A 8 8.166 -0.464 3.647 1.00 0.00 N ATOM 119 CA SER A 8 9.407 0.206 4.020 1.00 0.00 C ATOM 120 C SER A 8 10.478 -0.806 4.414 1.00 0.00 C ATOM 121 O SER A 8 10.171 -1.885 4.920 1.00 0.00 O ATOM 122 CB SER A 8 9.158 1.178 5.175 1.00 0.00 C ATOM 123 OG SER A 8 8.211 2.169 4.813 1.00 0.00 O ATOM 0 H SER A 8 7.821 -1.129 4.339 1.00 0.00 H new ATOM 0 HA SER A 8 9.763 0.763 3.154 1.00 0.00 H new ATOM 0 HB2 SER A 8 8.800 0.629 6.046 1.00 0.00 H new ATOM 0 HB3 SER A 8 10.095 1.654 5.462 1.00 0.00 H new ATOM 0 HG SER A 8 8.068 2.777 5.569 1.00 0.00 H new ATOM 129 N GLY A 9 11.736 -0.449 4.177 1.00 0.00 N ATOM 130 CA GLY A 9 12.835 -1.335 4.513 1.00 0.00 C ATOM 131 C GLY A 9 13.976 -1.244 3.520 1.00 0.00 C ATOM 132 O GLY A 9 14.762 -0.297 3.553 1.00 0.00 O ATOM 0 H GLY A 9 12.014 0.438 3.758 1.00 0.00 H new ATOM 0 HA2 GLY A 9 13.204 -1.090 5.509 1.00 0.00 H new ATOM 0 HA3 GLY A 9 12.471 -2.362 4.551 1.00 0.00 H new ATOM 136 N TYR A 10 14.067 -2.231 2.634 1.00 0.00 N ATOM 137 CA TYR A 10 15.120 -2.256 1.626 1.00 0.00 C ATOM 138 C TYR A 10 14.891 -1.180 0.570 1.00 0.00 C ATOM 139 O TYR A 10 13.720 -0.798 0.362 1.00 0.00 O ATOM 140 CB TYR A 10 15.187 -3.632 0.961 1.00 0.00 C ATOM 141 CG TYR A 10 15.708 -4.722 1.872 1.00 0.00 C ATOM 142 CD1 TYR A 10 14.844 -5.466 2.664 1.00 0.00 C ATOM 143 CD2 TYR A 10 17.067 -5.007 1.937 1.00 0.00 C ATOM 144 CE1 TYR A 10 15.318 -6.461 3.497 1.00 0.00 C ATOM 145 CE2 TYR A 10 17.548 -6.001 2.765 1.00 0.00 C ATOM 146 CZ TYR A 10 16.670 -6.725 3.544 1.00 0.00 C ATOM 147 OH TYR A 10 17.145 -7.717 4.371 1.00 0.00 O ATOM 0 H TYR A 10 13.425 -3.023 2.594 1.00 0.00 H new ATOM 0 HA TYR A 10 16.068 -2.054 2.125 1.00 0.00 H new ATOM 0 HB2 TYR A 10 14.191 -3.907 0.613 1.00 0.00 H new ATOM 0 HB3 TYR A 10 15.827 -3.570 0.081 1.00 0.00 H new ATOM 0 HD1 TYR A 10 13.784 -5.264 2.628 1.00 0.00 H new ATOM 0 HD2 TYR A 10 17.758 -4.441 1.330 1.00 0.00 H new ATOM 0 HE1 TYR A 10 14.633 -7.029 4.108 1.00 0.00 H new ATOM 0 HE2 TYR A 10 18.607 -6.211 2.803 1.00 0.00 H new ATOM 0 HH TYR A 10 18.119 -7.776 4.285 1.00 0.00 H new HETATM 157 N NH2 A 11 15.948 -0.697 -0.079 1.00 0.00 N TER 160 NH2 A 11 ATOM 161 N ASP B 1 0.744 -7.239 0.944 1.00 0.00 N ATOM 162 CA ASP B 1 -0.548 -6.611 0.562 1.00 0.00 C ATOM 163 C ASP B 1 -0.383 -5.697 -0.648 1.00 0.00 C ATOM 164 O ASP B 1 0.727 -5.270 -0.966 1.00 0.00 O ATOM 165 CB ASP B 1 -1.072 -5.814 1.757 1.00 0.00 C ATOM 166 CG ASP B 1 -1.530 -6.708 2.892 1.00 0.00 C ATOM 167 OD1 ASP B 1 -1.617 -6.215 4.037 1.00 0.00 O ATOM 168 OD2 ASP B 1 -1.803 -7.899 2.637 1.00 0.00 O ATOM 0 H1 ASP B 1 0.679 -8.270 0.820 1.00 0.00 H new ATOM 0 H2 ASP B 1 1.504 -6.865 0.340 1.00 0.00 H new ATOM 0 H3 ASP B 1 0.954 -7.022 1.939 1.00 0.00 H new ATOM 0 HA ASP B 1 -1.258 -7.392 0.288 1.00 0.00 H new ATOM 0 HB2 ASP B 1 -0.289 -5.147 2.117 1.00 0.00 H new ATOM 0 HB3 ASP B 1 -1.903 -5.186 1.435 1.00 0.00 H new ATOM 175 N ALA B 2 -1.492 -5.404 -1.319 1.00 0.00 N ATOM 176 CA ALA B 2 -1.468 -4.544 -2.495 1.00 0.00 C ATOM 177 C ALA B 2 -2.194 -3.230 -2.233 1.00 0.00 C ATOM 178 O ALA B 2 -2.703 -2.995 -1.138 1.00 0.00 O ATOM 179 CB ALA B 2 -2.091 -5.261 -3.682 1.00 0.00 C ATOM 0 H ALA B 2 -2.418 -5.750 -1.068 1.00 0.00 H new ATOM 0 HA ALA B 2 -0.427 -4.314 -2.724 1.00 0.00 H new ATOM 0 HB1 ALA B 2 -2.067 -4.608 -4.555 1.00 0.00 H new ATOM 0 HB2 ALA B 2 -1.529 -6.171 -3.894 1.00 0.00 H new ATOM 0 HB3 ALA B 2 -3.124 -5.519 -3.450 1.00 0.00 H new ATOM 185 N GLU B 3 -2.235 -2.380 -3.252 1.00 0.00 N ATOM 186 CA GLU B 3 -2.891 -1.083 -3.149 1.00 0.00 C ATOM 187 C GLU B 3 -4.327 -1.228 -2.649 1.00 0.00 C ATOM 188 O GLU B 3 -4.814 -0.397 -1.883 1.00 0.00 O ATOM 189 CB GLU B 3 -2.882 -0.378 -4.507 1.00 0.00 C ATOM 190 CG GLU B 3 -3.273 1.090 -4.439 1.00 0.00 C ATOM 191 CD GLU B 3 -2.121 1.981 -4.018 1.00 0.00 C ATOM 192 OE1 GLU B 3 -1.190 1.474 -3.362 1.00 0.00 O ATOM 193 OE2 GLU B 3 -2.149 3.185 -4.353 1.00 0.00 O ATOM 0 H GLU B 3 -1.819 -2.568 -4.164 1.00 0.00 H new ATOM 0 HA GLU B 3 -2.337 -0.483 -2.427 1.00 0.00 H new ATOM 0 HB2 GLU B 3 -1.886 -0.459 -4.941 1.00 0.00 H new ATOM 0 HB3 GLU B 3 -3.566 -0.896 -5.179 1.00 0.00 H new ATOM 0 HG2 GLU B 3 -3.638 1.411 -5.415 1.00 0.00 H new ATOM 0 HG3 GLU B 3 -4.097 1.211 -3.735 1.00 0.00 H new ATOM 200 N PHE B 4 -5.001 -2.285 -3.081 1.00 0.00 N ATOM 201 CA PHE B 4 -6.377 -2.522 -2.665 1.00 0.00 C ATOM 202 C PHE B 4 -6.439 -2.916 -1.193 1.00 0.00 C ATOM 203 O PHE B 4 -7.415 -2.625 -0.503 1.00 0.00 O ATOM 204 CB PHE B 4 -7.041 -3.591 -3.541 1.00 0.00 C ATOM 205 CG PHE B 4 -6.354 -4.929 -3.519 1.00 0.00 C ATOM 206 CD1 PHE B 4 -6.720 -5.896 -2.597 1.00 0.00 C ATOM 207 CD2 PHE B 4 -5.354 -5.221 -4.430 1.00 0.00 C ATOM 208 CE1 PHE B 4 -6.099 -7.131 -2.585 1.00 0.00 C ATOM 209 CE2 PHE B 4 -4.729 -6.455 -4.422 1.00 0.00 C ATOM 210 CZ PHE B 4 -5.103 -7.410 -3.499 1.00 0.00 C ATOM 0 H PHE B 4 -4.621 -2.988 -3.715 1.00 0.00 H new ATOM 0 HA PHE B 4 -6.930 -1.591 -2.792 1.00 0.00 H new ATOM 0 HB2 PHE B 4 -8.073 -3.721 -3.215 1.00 0.00 H new ATOM 0 HB3 PHE B 4 -7.075 -3.231 -4.569 1.00 0.00 H new ATOM 0 HD1 PHE B 4 -7.499 -5.683 -1.880 1.00 0.00 H new ATOM 0 HD2 PHE B 4 -5.058 -4.477 -5.155 1.00 0.00 H new ATOM 0 HE1 PHE B 4 -6.393 -7.877 -1.861 1.00 0.00 H new ATOM 0 HE2 PHE B 4 -3.949 -6.671 -5.137 1.00 0.00 H new ATOM 0 HZ PHE B 4 -4.617 -8.374 -3.492 1.00 0.00 H new ATOM 220 N ARG B 5 -5.383 -3.565 -0.712 1.00 0.00 N ATOM 221 CA ARG B 5 -5.315 -3.977 0.686 1.00 0.00 C ATOM 222 C ARG B 5 -5.022 -2.784 1.579 1.00 0.00 C ATOM 223 O ARG B 5 -5.633 -2.612 2.635 1.00 0.00 O ATOM 224 CB ARG B 5 -4.227 -5.028 0.884 1.00 0.00 C ATOM 225 CG ARG B 5 -4.589 -6.395 0.344 1.00 0.00 C ATOM 226 CD ARG B 5 -5.847 -6.936 1.004 1.00 0.00 C ATOM 227 NE ARG B 5 -6.082 -8.342 0.680 1.00 0.00 N ATOM 228 CZ ARG B 5 -5.508 -9.358 1.321 1.00 0.00 C ATOM 229 NH1 ARG B 5 -4.656 -9.133 2.314 1.00 0.00 N ATOM 230 NH2 ARG B 5 -5.790 -10.605 0.968 1.00 0.00 N ATOM 0 H ARG B 5 -4.565 -3.816 -1.267 1.00 0.00 H new ATOM 0 HA ARG B 5 -6.281 -4.403 0.956 1.00 0.00 H new ATOM 0 HB2 ARG B 5 -3.313 -4.687 0.398 1.00 0.00 H new ATOM 0 HB3 ARG B 5 -4.009 -5.115 1.948 1.00 0.00 H new ATOM 0 HG2 ARG B 5 -4.739 -6.334 -0.734 1.00 0.00 H new ATOM 0 HG3 ARG B 5 -3.762 -7.085 0.512 1.00 0.00 H new ATOM 0 HD2 ARG B 5 -5.765 -6.823 2.085 1.00 0.00 H new ATOM 0 HD3 ARG B 5 -6.705 -6.344 0.686 1.00 0.00 H new ATOM 0 HE ARG B 5 -6.724 -8.558 -0.083 1.00 0.00 H new ATOM 0 HH11 ARG B 5 -4.437 -8.176 2.591 1.00 0.00 H new ATOM 0 HH12 ARG B 5 -4.221 -9.917 2.800 1.00 0.00 H new ATOM 0 HH21 ARG B 5 -6.445 -10.784 0.207 1.00 0.00 H new ATOM 0 HH22 ARG B 5 -5.352 -11.385 1.457 1.00 0.00 H new ATOM 244 N HIS B 6 -4.075 -1.965 1.144 1.00 0.00 N ATOM 245 CA HIS B 6 -3.679 -0.780 1.897 1.00 0.00 C ATOM 246 C HIS B 6 -4.806 0.239 1.931 1.00 0.00 C ATOM 247 O HIS B 6 -5.045 0.890 2.948 1.00 0.00 O ATOM 248 CB HIS B 6 -2.439 -0.140 1.276 1.00 0.00 C ATOM 249 CG HIS B 6 -1.318 -1.097 1.023 1.00 0.00 C ATOM 250 ND1 HIS B 6 -0.656 -1.794 2.009 1.00 0.00 N ATOM 251 CD2 HIS B 6 -0.738 -1.460 -0.146 1.00 0.00 C ATOM 252 CE1 HIS B 6 0.288 -2.543 1.418 1.00 0.00 C ATOM 253 NE2 HIS B 6 0.275 -2.376 0.111 1.00 0.00 N ATOM 0 H HIS B 6 -3.564 -2.099 0.271 1.00 0.00 H new ATOM 0 HA HIS B 6 -3.451 -1.094 2.916 1.00 0.00 H new ATOM 0 HB2 HIS B 6 -2.720 0.331 0.334 1.00 0.00 H new ATOM 0 HB3 HIS B 6 -2.084 0.652 1.935 1.00 0.00 H new ATOM 0 HD1 HIS B 6 -0.849 -1.749 3.010 1.00 0.00 H new ATOM 0 HD2 HIS B 6 -1.018 -1.095 -1.123 1.00 0.00 H new ATOM 0 HE1 HIS B 6 0.968 -3.196 1.944 1.00 0.00 H new ATOM 261 N HIS B 7 -5.488 0.385 0.802 1.00 0.00 N ATOM 262 CA HIS B 7 -6.583 1.337 0.687 1.00 0.00 C ATOM 263 C HIS B 7 -7.925 0.676 0.983 1.00 0.00 C ATOM 264 O HIS B 7 -8.454 -0.074 0.162 1.00 0.00 O ATOM 265 CB HIS B 7 -6.596 1.950 -0.715 1.00 0.00 C ATOM 266 CG HIS B 7 -5.368 2.751 -1.026 1.00 0.00 C ATOM 267 ND1 HIS B 7 -5.358 4.122 -1.143 1.00 0.00 N ATOM 268 CD2 HIS B 7 -4.089 2.346 -1.242 1.00 0.00 C ATOM 269 CE1 HIS B 7 -4.104 4.501 -1.422 1.00 0.00 C ATOM 270 NE2 HIS B 7 -3.295 3.462 -1.492 1.00 0.00 N ATOM 0 H HIS B 7 -5.301 -0.146 -0.049 1.00 0.00 H new ATOM 0 HA HIS B 7 -6.427 2.124 1.424 1.00 0.00 H new ATOM 0 HB2 HIS B 7 -6.697 1.153 -1.451 1.00 0.00 H new ATOM 0 HB3 HIS B 7 -7.473 2.589 -0.816 1.00 0.00 H new ATOM 0 HD1 HIS B 7 -6.163 4.740 -1.036 1.00 0.00 H new ATOM 0 HD2 HIS B 7 -3.744 1.323 -1.223 1.00 0.00 H new ATOM 0 HE1 HIS B 7 -3.795 5.525 -1.570 1.00 0.00 H new ATOM 278 N SER B 8 -8.470 0.966 2.159 1.00 0.00 N ATOM 279 CA SER B 8 -9.753 0.409 2.569 1.00 0.00 C ATOM 280 C SER B 8 -10.276 1.113 3.818 1.00 0.00 C ATOM 281 O SER B 8 -9.510 1.421 4.733 1.00 0.00 O ATOM 282 CB SER B 8 -9.621 -1.093 2.833 1.00 0.00 C ATOM 283 OG SER B 8 -10.860 -1.652 3.233 1.00 0.00 O ATOM 0 H SER B 8 -8.042 1.585 2.847 1.00 0.00 H new ATOM 0 HA SER B 8 -10.465 0.566 1.759 1.00 0.00 H new ATOM 0 HB2 SER B 8 -9.267 -1.594 1.932 1.00 0.00 H new ATOM 0 HB3 SER B 8 -8.874 -1.265 3.608 1.00 0.00 H new ATOM 0 HG SER B 8 -10.749 -2.612 3.394 1.00 0.00 H new ATOM 289 N GLY B 9 -11.580 1.365 3.851 1.00 0.00 N ATOM 290 CA GLY B 9 -12.176 2.031 4.994 1.00 0.00 C ATOM 291 C GLY B 9 -13.427 2.805 4.631 1.00 0.00 C ATOM 292 O GLY B 9 -13.932 2.696 3.513 1.00 0.00 O ATOM 0 H GLY B 9 -12.234 1.120 3.108 1.00 0.00 H new ATOM 0 HA2 GLY B 9 -12.420 1.290 5.755 1.00 0.00 H new ATOM 0 HA3 GLY B 9 -11.447 2.712 5.434 1.00 0.00 H new ATOM 296 N TYR B 10 -13.929 3.590 5.579 1.00 0.00 N ATOM 297 CA TYR B 10 -15.130 4.387 5.356 1.00 0.00 C ATOM 298 C TYR B 10 -14.822 5.605 4.490 1.00 0.00 C ATOM 299 O TYR B 10 -15.497 5.779 3.455 1.00 0.00 O ATOM 300 CB TYR B 10 -15.726 4.834 6.693 1.00 0.00 C ATOM 301 CG TYR B 10 -14.815 5.739 7.491 1.00 0.00 C ATOM 302 CD1 TYR B 10 -13.905 5.214 8.400 1.00 0.00 C ATOM 303 CD2 TYR B 10 -14.864 7.119 7.335 1.00 0.00 C ATOM 304 CE1 TYR B 10 -13.071 6.038 9.133 1.00 0.00 C ATOM 305 CE2 TYR B 10 -14.034 7.950 8.064 1.00 0.00 C ATOM 306 CZ TYR B 10 -13.139 7.405 8.960 1.00 0.00 C ATOM 307 OH TYR B 10 -12.310 8.229 9.686 1.00 0.00 O ATOM 0 H TYR B 10 -13.523 3.691 6.509 1.00 0.00 H new ATOM 0 HA TYR B 10 -15.856 3.766 4.832 1.00 0.00 H new ATOM 0 HB2 TYR B 10 -16.666 5.353 6.506 1.00 0.00 H new ATOM 0 HB3 TYR B 10 -15.961 3.952 7.289 1.00 0.00 H new ATOM 0 HD1 TYR B 10 -13.848 4.144 8.536 1.00 0.00 H new ATOM 0 HD2 TYR B 10 -15.562 7.549 6.632 1.00 0.00 H new ATOM 0 HE1 TYR B 10 -12.370 5.614 9.837 1.00 0.00 H new ATOM 0 HE2 TYR B 10 -14.086 9.021 7.932 1.00 0.00 H new ATOM 0 HH TYR B 10 -12.484 9.163 9.445 1.00 0.00 H new HETATM 317 N NH2 B 11 -13.848 6.425 4.882 1.00 0.00 N TER 320 NH2 B 11 HETATM 321 ZN ZN A 101 1.642 -3.446 -1.002 1.00 0.00 ZN HETATM 322 ZN ZN A 102 -1.422 2.996 -2.139 1.00 0.00 ZN