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+ -115:sc= 0.0335 (180deg=-0.0102) 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= 0.0611 (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 -0.771 7.166 -1.058 1.00 0.00 N ATOM 2 CA ASP A 1 0.491 6.390 -0.931 1.00 0.00 C ATOM 3 C ASP A 1 0.553 5.266 -1.959 1.00 0.00 C ATOM 4 O ASP A 1 -0.478 4.778 -2.422 1.00 0.00 O ATOM 5 CB ASP A 1 0.567 5.811 0.483 1.00 0.00 C ATOM 6 CG ASP A 1 0.767 6.881 1.538 1.00 0.00 C ATOM 7 OD1 ASP A 1 0.471 6.612 2.721 1.00 0.00 O ATOM 8 OD2 ASP A 1 1.223 7.988 1.182 1.00 0.00 O ATOM 0 H1 ASP A 1 -0.552 8.140 -1.350 1.00 0.00 H new ATOM 0 H2 ASP A 1 -1.383 6.720 -1.771 1.00 0.00 H new ATOM 0 H3 ASP A 1 -1.262 7.182 -0.142 1.00 0.00 H new ATOM 0 HA ASP A 1 1.337 7.052 -1.115 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -0.350 5.261 0.697 1.00 0.00 H new ATOM 0 HB3 ASP A 1 1.388 5.095 0.536 1.00 0.00 H new ATOM 15 N ALA A 2 1.768 4.858 -2.307 1.00 0.00 N ATOM 16 CA ALA A 2 1.969 3.788 -3.275 1.00 0.00 C ATOM 17 C ALA A 2 2.607 2.573 -2.612 1.00 0.00 C ATOM 18 O ALA A 2 2.937 2.602 -1.426 1.00 0.00 O ATOM 19 CB ALA A 2 2.827 4.277 -4.431 1.00 0.00 C ATOM 0 H ALA A 2 2.630 5.253 -1.932 1.00 0.00 H new ATOM 0 HA ALA A 2 0.996 3.490 -3.666 1.00 0.00 H new ATOM 0 HB1 ALA A 2 2.969 3.467 -5.147 1.00 0.00 H new ATOM 0 HB2 ALA A 2 2.331 5.114 -4.923 1.00 0.00 H new ATOM 0 HB3 ALA A 2 3.797 4.601 -4.053 1.00 0.00 H new ATOM 25 N GLU A 3 2.778 1.507 -3.384 1.00 0.00 N ATOM 26 CA GLU A 3 3.373 0.277 -2.871 1.00 0.00 C ATOM 27 C GLU A 3 4.713 0.552 -2.193 1.00 0.00 C ATOM 28 O GLU A 3 5.033 -0.043 -1.166 1.00 0.00 O ATOM 29 CB GLU A 3 3.560 -0.732 -4.006 1.00 0.00 C ATOM 30 CG GLU A 3 3.777 -2.159 -3.526 1.00 0.00 C ATOM 31 CD GLU A 3 2.503 -2.799 -3.012 1.00 0.00 C ATOM 32 OE1 GLU A 3 1.666 -2.075 -2.433 1.00 0.00 O ATOM 33 OE2 GLU A 3 2.340 -4.024 -3.194 1.00 0.00 O ATOM 0 H GLU A 3 2.513 1.468 -4.368 1.00 0.00 H new ATOM 0 HA GLU A 3 2.694 -0.140 -2.127 1.00 0.00 H new ATOM 0 HB2 GLU A 3 2.683 -0.705 -4.652 1.00 0.00 H new ATOM 0 HB3 GLU A 3 4.413 -0.429 -4.613 1.00 0.00 H new ATOM 0 HG2 GLU A 3 4.176 -2.758 -4.345 1.00 0.00 H new ATOM 0 HG3 GLU A 3 4.526 -2.163 -2.735 1.00 0.00 H new ATOM 40 N PHE A 4 5.491 1.457 -2.771 1.00 0.00 N ATOM 41 CA PHE A 4 6.792 1.804 -2.213 1.00 0.00 C ATOM 42 C PHE A 4 6.628 2.575 -0.907 1.00 0.00 C ATOM 43 O PHE A 4 7.460 2.477 -0.005 1.00 0.00 O ATOM 44 CB PHE A 4 7.605 2.628 -3.216 1.00 0.00 C ATOM 45 CG PHE A 4 7.118 4.041 -3.385 1.00 0.00 C ATOM 46 CD1 PHE A 4 7.614 5.057 -2.585 1.00 0.00 C ATOM 47 CD2 PHE A 4 6.166 4.353 -4.345 1.00 0.00 C ATOM 48 CE1 PHE A 4 7.172 6.358 -2.737 1.00 0.00 C ATOM 49 CE2 PHE A 4 5.722 5.652 -4.501 1.00 0.00 C ATOM 50 CZ PHE A 4 6.225 6.655 -3.697 1.00 0.00 C ATOM 0 H PHE A 4 5.246 1.963 -3.622 1.00 0.00 H new ATOM 0 HA PHE A 4 7.331 0.880 -2.005 1.00 0.00 H new ATOM 0 HB2 PHE A 4 8.646 2.650 -2.893 1.00 0.00 H new ATOM 0 HB3 PHE A 4 7.582 2.128 -4.184 1.00 0.00 H new ATOM 0 HD1 PHE A 4 8.355 4.830 -1.833 1.00 0.00 H new ATOM 0 HD2 PHE A 4 5.768 3.573 -4.977 1.00 0.00 H new ATOM 0 HE1 PHE A 4 7.567 7.141 -2.106 1.00 0.00 H new ATOM 0 HE2 PHE A 4 4.981 5.883 -5.252 1.00 0.00 H new ATOM 0 HZ PHE A 4 5.878 7.671 -3.819 1.00 0.00 H new ATOM 60 N ARG A 5 5.547 3.344 -0.816 1.00 0.00 N ATOM 61 CA ARG A 5 5.266 4.133 0.376 1.00 0.00 C ATOM 62 C ARG A 5 4.767 3.243 1.508 1.00 0.00 C ATOM 63 O ARG A 5 5.141 3.426 2.667 1.00 0.00 O ATOM 64 CB ARG A 5 4.229 5.210 0.061 1.00 0.00 C ATOM 65 CG ARG A 5 4.001 6.189 1.198 1.00 0.00 C ATOM 66 CD ARG A 5 5.210 7.084 1.419 1.00 0.00 C ATOM 67 NE ARG A 5 4.855 8.317 2.116 1.00 0.00 N ATOM 68 CZ ARG A 5 5.745 9.155 2.642 1.00 0.00 C ATOM 69 NH1 ARG A 5 7.043 8.895 2.556 1.00 0.00 N ATOM 70 NH2 ARG A 5 5.335 10.258 3.255 1.00 0.00 N ATOM 0 H ARG A 5 4.851 3.437 -1.556 1.00 0.00 H new ATOM 0 HA ARG A 5 6.191 4.612 0.696 1.00 0.00 H new ATOM 0 HB2 ARG A 5 4.548 5.762 -0.823 1.00 0.00 H new ATOM 0 HB3 ARG A 5 3.283 4.729 -0.188 1.00 0.00 H new ATOM 0 HG2 ARG A 5 3.128 6.804 0.979 1.00 0.00 H new ATOM 0 HG3 ARG A 5 3.783 5.639 2.114 1.00 0.00 H new ATOM 0 HD2 ARG A 5 5.961 6.544 1.996 1.00 0.00 H new ATOM 0 HD3 ARG A 5 5.662 7.328 0.457 1.00 0.00 H new ATOM 0 HE ARG A 5 3.866 8.550 2.205 1.00 0.00 H new ATOM 0 HH11 ARG A 5 7.364 8.049 2.085 1.00 0.00 H new ATOM 0 HH12 ARG A 5 7.720 9.541 2.961 1.00 0.00 H new ATOM 0 HH21 ARG A 5 4.338 10.463 3.323 1.00 0.00 H new ATOM 0 HH22 ARG A 5 6.017 10.901 3.658 1.00 0.00 H new ATOM 84 N HIS A 6 3.922 2.278 1.164 1.00 0.00 N ATOM 85 CA HIS A 6 3.369 1.354 2.148 1.00 0.00 C ATOM 86 C HIS A 6 4.447 0.417 2.671 1.00 0.00 C ATOM 87 O HIS A 6 4.546 0.170 3.874 1.00 0.00 O ATOM 88 CB HIS A 6 2.242 0.529 1.531 1.00 0.00 C ATOM 89 CG HIS A 6 1.167 1.350 0.903 1.00 0.00 C ATOM 90 ND1 HIS A 6 0.373 2.241 1.592 1.00 0.00 N ATOM 91 CD2 HIS A 6 0.762 1.408 -0.388 1.00 0.00 C ATOM 92 CE1 HIS A 6 -0.472 2.798 0.715 1.00 0.00 C ATOM 93 NE2 HIS A 6 -0.275 2.329 -0.502 1.00 0.00 N ATOM 0 H HIS A 6 3.604 2.115 0.209 1.00 0.00 H new ATOM 0 HA HIS A 6 2.975 1.943 2.976 1.00 0.00 H new ATOM 0 HB2 HIS A 6 2.663 -0.138 0.779 1.00 0.00 H new ATOM 0 HB3 HIS A 6 1.801 -0.100 2.304 1.00 0.00 H new ATOM 0 HD1 HIS A 6 0.420 2.441 2.591 1.00 0.00 H new ATOM 0 HD2 HIS A 6 1.178 0.831 -1.201 1.00 0.00 H new ATOM 0 HE1 HIS A 6 -1.218 3.536 0.971 1.00 0.00 H new ATOM 101 N HIS A 7 5.247 -0.106 1.752 1.00 0.00 N ATOM 102 CA HIS A 7 6.318 -1.028 2.105 1.00 0.00 C ATOM 103 C HIS A 7 7.633 -0.288 2.311 1.00 0.00 C ATOM 104 O HIS A 7 7.964 0.634 1.566 1.00 0.00 O ATOM 105 CB HIS A 7 6.478 -2.085 1.011 1.00 0.00 C ATOM 106 CG HIS A 7 5.247 -2.909 0.786 1.00 0.00 C ATOM 107 ND1 HIS A 7 5.062 -4.169 1.312 1.00 0.00 N ATOM 108 CD2 HIS A 7 4.128 -2.639 0.061 1.00 0.00 C ATOM 109 CE1 HIS A 7 3.870 -4.617 0.895 1.00 0.00 C ATOM 110 NE2 HIS A 7 3.267 -3.728 0.131 1.00 0.00 N ATOM 0 H HIS A 7 5.174 0.093 0.754 1.00 0.00 H new ATOM 0 HA HIS A 7 6.052 -1.516 3.043 1.00 0.00 H new ATOM 0 HB2 HIS A 7 6.750 -1.591 0.078 1.00 0.00 H new ATOM 0 HB3 HIS A 7 7.304 -2.746 1.274 1.00 0.00 H new ATOM 0 HD1 HIS A 7 5.716 -4.671 1.912 1.00 0.00 H new ATOM 0 HD2 HIS A 7 3.939 -1.725 -0.482 1.00 0.00 H new ATOM 0 HE1 HIS A 7 3.457 -5.581 1.152 1.00 0.00 H new ATOM 118 N SER A 8 8.381 -0.700 3.328 1.00 0.00 N ATOM 119 CA SER A 8 9.665 -0.079 3.636 1.00 0.00 C ATOM 120 C SER A 8 10.811 -1.059 3.407 1.00 0.00 C ATOM 121 O SER A 8 10.850 -2.134 4.007 1.00 0.00 O ATOM 122 CB SER A 8 9.683 0.414 5.085 1.00 0.00 C ATOM 123 OG SER A 8 10.929 1.007 5.407 1.00 0.00 O ATOM 0 H SER A 8 8.121 -1.462 3.954 1.00 0.00 H new ATOM 0 HA SER A 8 9.798 0.772 2.968 1.00 0.00 H new ATOM 0 HB2 SER A 8 8.882 1.138 5.236 1.00 0.00 H new ATOM 0 HB3 SER A 8 9.489 -0.421 5.759 1.00 0.00 H new ATOM 0 HG SER A 8 10.914 1.315 6.337 1.00 0.00 H new ATOM 129 N GLY A 9 11.741 -0.683 2.536 1.00 0.00 N ATOM 130 CA GLY A 9 12.874 -1.541 2.243 1.00 0.00 C ATOM 131 C GLY A 9 14.176 -0.991 2.791 1.00 0.00 C ATOM 132 O GLY A 9 14.466 0.197 2.646 1.00 0.00 O ATOM 0 H GLY A 9 11.730 0.201 2.027 1.00 0.00 H new ATOM 0 HA2 GLY A 9 12.695 -2.530 2.665 1.00 0.00 H new ATOM 0 HA3 GLY A 9 12.962 -1.666 1.164 1.00 0.00 H new ATOM 136 N TYR A 10 14.962 -1.859 3.420 1.00 0.00 N ATOM 137 CA TYR A 10 16.242 -1.455 3.992 1.00 0.00 C ATOM 138 C TYR A 10 16.058 -0.328 5.005 1.00 0.00 C ATOM 139 O TYR A 10 14.901 0.086 5.225 1.00 0.00 O ATOM 140 CB TYR A 10 17.199 -1.011 2.885 1.00 0.00 C ATOM 141 CG TYR A 10 17.864 -2.161 2.162 1.00 0.00 C ATOM 142 CD1 TYR A 10 17.112 -3.076 1.437 1.00 0.00 C ATOM 143 CD2 TYR A 10 19.241 -2.330 2.205 1.00 0.00 C ATOM 144 CE1 TYR A 10 17.714 -4.128 0.775 1.00 0.00 C ATOM 145 CE2 TYR A 10 19.852 -3.380 1.545 1.00 0.00 C ATOM 146 CZ TYR A 10 19.084 -4.276 0.831 1.00 0.00 C ATOM 147 OH TYR A 10 19.688 -5.323 0.173 1.00 0.00 O ATOM 0 H TYR A 10 14.736 -2.845 3.547 1.00 0.00 H new ATOM 0 HA TYR A 10 16.668 -2.315 4.509 1.00 0.00 H new ATOM 0 HB2 TYR A 10 16.650 -0.407 2.162 1.00 0.00 H new ATOM 0 HB3 TYR A 10 17.968 -0.371 3.317 1.00 0.00 H new ATOM 0 HD1 TYR A 10 16.039 -2.963 1.390 1.00 0.00 H new ATOM 0 HD2 TYR A 10 19.845 -1.630 2.763 1.00 0.00 H new ATOM 0 HE1 TYR A 10 17.115 -4.831 0.216 1.00 0.00 H new ATOM 0 HE2 TYR A 10 20.925 -3.498 1.588 1.00 0.00 H new ATOM 0 HH TYR A 10 20.657 -5.282 0.313 1.00 0.00 H new HETATM 157 N NH2 A 11 17.140 0.160 5.608 1.00 0.00 N TER 160 NH2 A 11 ATOM 161 N ASP B 1 0.894 -7.135 0.773 1.00 0.00 N ATOM 162 CA ASP B 1 -0.446 -6.617 0.387 1.00 0.00 C ATOM 163 C ASP B 1 -0.354 -5.691 -0.821 1.00 0.00 C ATOM 164 O ASP B 1 0.728 -5.231 -1.181 1.00 0.00 O ATOM 165 CB ASP B 1 -1.042 -5.870 1.580 1.00 0.00 C ATOM 166 CG ASP B 1 -1.558 -6.808 2.652 1.00 0.00 C ATOM 167 OD1 ASP B 1 -1.718 -6.360 3.808 1.00 0.00 O ATOM 168 OD2 ASP B 1 -1.806 -7.991 2.336 1.00 0.00 O ATOM 0 H1 ASP B 1 0.927 -8.163 0.616 1.00 0.00 H new ATOM 0 H2 ASP B 1 1.625 -6.672 0.195 1.00 0.00 H new ATOM 0 H3 ASP B 1 1.068 -6.933 1.778 1.00 0.00 H new ATOM 0 HA ASP B 1 -1.086 -7.455 0.109 1.00 0.00 H new ATOM 0 HB2 ASP B 1 -0.285 -5.214 2.009 1.00 0.00 H new ATOM 0 HB3 ASP B 1 -1.857 -5.233 1.236 1.00 0.00 H new ATOM 175 N ALA B 2 -1.498 -5.421 -1.442 1.00 0.00 N ATOM 176 CA ALA B 2 -1.547 -4.552 -2.611 1.00 0.00 C ATOM 177 C ALA B 2 -2.271 -3.246 -2.300 1.00 0.00 C ATOM 178 O ALA B 2 -2.807 -3.066 -1.206 1.00 0.00 O ATOM 179 CB ALA B 2 -2.222 -5.268 -3.771 1.00 0.00 C ATOM 0 H ALA B 2 -2.404 -5.792 -1.154 1.00 0.00 H new ATOM 0 HA ALA B 2 -0.523 -4.308 -2.893 1.00 0.00 H new ATOM 0 HB1 ALA B 2 -2.252 -4.608 -4.638 1.00 0.00 H new ATOM 0 HB2 ALA B 2 -1.660 -6.168 -4.020 1.00 0.00 H new ATOM 0 HB3 ALA B 2 -3.238 -5.542 -3.488 1.00 0.00 H new ATOM 185 N GLU B 3 -2.282 -2.340 -3.272 1.00 0.00 N ATOM 186 CA GLU B 3 -2.933 -1.042 -3.112 1.00 0.00 C ATOM 187 C GLU B 3 -4.369 -1.199 -2.620 1.00 0.00 C ATOM 188 O GLU B 3 -4.854 -0.391 -1.829 1.00 0.00 O ATOM 189 CB GLU B 3 -2.919 -0.278 -4.439 1.00 0.00 C ATOM 190 CG GLU B 3 -3.231 1.203 -4.293 1.00 0.00 C ATOM 191 CD GLU B 3 -2.018 2.015 -3.886 1.00 0.00 C ATOM 192 OE1 GLU B 3 -1.068 1.425 -3.332 1.00 0.00 O ATOM 193 OE2 GLU B 3 -2.014 3.240 -4.130 1.00 0.00 O ATOM 0 H GLU B 3 -1.846 -2.481 -4.183 1.00 0.00 H new ATOM 0 HA GLU B 3 -2.376 -0.478 -2.364 1.00 0.00 H new ATOM 0 HB2 GLU B 3 -1.939 -0.390 -4.903 1.00 0.00 H new ATOM 0 HB3 GLU B 3 -3.645 -0.729 -5.116 1.00 0.00 H new ATOM 0 HG2 GLU B 3 -3.619 1.584 -5.238 1.00 0.00 H new ATOM 0 HG3 GLU B 3 -4.018 1.334 -3.550 1.00 0.00 H new ATOM 200 N PHE B 4 -5.046 -2.241 -3.087 1.00 0.00 N ATOM 201 CA PHE B 4 -6.424 -2.488 -2.680 1.00 0.00 C ATOM 202 C PHE B 4 -6.475 -2.926 -1.222 1.00 0.00 C ATOM 203 O PHE B 4 -7.447 -2.659 -0.515 1.00 0.00 O ATOM 204 CB PHE B 4 -7.076 -3.544 -3.581 1.00 0.00 C ATOM 205 CG PHE B 4 -6.537 -4.933 -3.390 1.00 0.00 C ATOM 206 CD1 PHE B 4 -7.127 -5.799 -2.484 1.00 0.00 C ATOM 207 CD2 PHE B 4 -5.444 -5.374 -4.118 1.00 0.00 C ATOM 208 CE1 PHE B 4 -6.639 -7.079 -2.308 1.00 0.00 C ATOM 209 CE2 PHE B 4 -4.949 -6.653 -3.947 1.00 0.00 C ATOM 210 CZ PHE B 4 -5.547 -7.507 -3.040 1.00 0.00 C ATOM 0 H PHE B 4 -4.667 -2.924 -3.743 1.00 0.00 H new ATOM 0 HA PHE B 4 -6.984 -1.559 -2.784 1.00 0.00 H new ATOM 0 HB2 PHE B 4 -8.150 -3.554 -3.392 1.00 0.00 H new ATOM 0 HB3 PHE B 4 -6.938 -3.253 -4.622 1.00 0.00 H new ATOM 0 HD1 PHE B 4 -7.979 -5.469 -1.908 1.00 0.00 H new ATOM 0 HD2 PHE B 4 -4.973 -4.710 -4.828 1.00 0.00 H new ATOM 0 HE1 PHE B 4 -7.110 -7.745 -1.600 1.00 0.00 H new ATOM 0 HE2 PHE B 4 -4.096 -6.984 -4.521 1.00 0.00 H new ATOM 0 HZ PHE B 4 -5.162 -8.507 -2.903 1.00 0.00 H new ATOM 220 N ARG B 5 -5.412 -3.585 -0.771 1.00 0.00 N ATOM 221 CA ARG B 5 -5.326 -4.042 0.609 1.00 0.00 C ATOM 222 C ARG B 5 -5.064 -2.864 1.536 1.00 0.00 C ATOM 223 O ARG B 5 -5.681 -2.733 2.593 1.00 0.00 O ATOM 224 CB ARG B 5 -4.205 -5.066 0.761 1.00 0.00 C ATOM 225 CG ARG B 5 -4.457 -6.373 0.033 1.00 0.00 C ATOM 226 CD ARG B 5 -5.570 -7.173 0.690 1.00 0.00 C ATOM 227 NE ARG B 5 -5.099 -7.897 1.869 1.00 0.00 N ATOM 228 CZ ARG B 5 -5.897 -8.568 2.696 1.00 0.00 C ATOM 229 NH1 ARG B 5 -7.205 -8.608 2.480 1.00 0.00 N ATOM 230 NH2 ARG B 5 -5.385 -9.200 3.744 1.00 0.00 N ATOM 0 H ARG B 5 -4.599 -3.814 -1.342 1.00 0.00 H new ATOM 0 HA ARG B 5 -6.274 -4.508 0.876 1.00 0.00 H new ATOM 0 HB2 ARG B 5 -3.277 -4.630 0.392 1.00 0.00 H new ATOM 0 HB3 ARG B 5 -4.060 -5.275 1.821 1.00 0.00 H new ATOM 0 HG2 ARG B 5 -4.719 -6.168 -1.005 1.00 0.00 H new ATOM 0 HG3 ARG B 5 -3.542 -6.965 0.019 1.00 0.00 H new ATOM 0 HD2 ARG B 5 -6.379 -6.501 0.976 1.00 0.00 H new ATOM 0 HD3 ARG B 5 -5.982 -7.880 -0.030 1.00 0.00 H new ATOM 0 HE ARG B 5 -4.099 -7.887 2.070 1.00 0.00 H new ATOM 0 HH11 ARG B 5 -7.604 -8.123 1.677 1.00 0.00 H new ATOM 0 HH12 ARG B 5 -7.812 -9.124 3.117 1.00 0.00 H new ATOM 0 HH21 ARG B 5 -4.380 -9.172 3.916 1.00 0.00 H new ATOM 0 HH22 ARG B 5 -5.996 -9.714 4.378 1.00 0.00 H new ATOM 244 N HIS B 6 -4.135 -2.008 1.124 1.00 0.00 N ATOM 245 CA HIS B 6 -3.773 -0.832 1.904 1.00 0.00 C ATOM 246 C HIS B 6 -4.901 0.195 1.890 1.00 0.00 C ATOM 247 O HIS B 6 -5.189 0.835 2.900 1.00 0.00 O ATOM 248 CB HIS B 6 -2.502 -0.191 1.343 1.00 0.00 C ATOM 249 CG HIS B 6 -1.383 -1.156 1.110 1.00 0.00 C ATOM 250 ND1 HIS B 6 -0.647 -1.750 2.113 1.00 0.00 N ATOM 251 CD2 HIS B 6 -0.871 -1.623 -0.055 1.00 0.00 C ATOM 252 CE1 HIS B 6 0.271 -2.539 1.535 1.00 0.00 C ATOM 253 NE2 HIS B 6 0.174 -2.497 0.222 1.00 0.00 N ATOM 0 H HIS B 6 -3.618 -2.108 0.251 1.00 0.00 H new ATOM 0 HA HIS B 6 -3.596 -1.153 2.931 1.00 0.00 H new ATOM 0 HB2 HIS B 6 -2.742 0.304 0.402 1.00 0.00 H new ATOM 0 HB3 HIS B 6 -2.163 0.582 2.032 1.00 0.00 H new ATOM 0 HD1 HIS B 6 -0.777 -1.614 3.115 1.00 0.00 H new ATOM 0 HD2 HIS B 6 -1.220 -1.358 -1.042 1.00 0.00 H new ATOM 0 HE1 HIS B 6 0.995 -3.131 2.075 1.00 0.00 H new ATOM 261 N HIS B 7 -5.525 0.350 0.728 1.00 0.00 N ATOM 262 CA HIS B 7 -6.613 1.303 0.560 1.00 0.00 C ATOM 263 C HIS B 7 -7.965 0.648 0.820 1.00 0.00 C ATOM 264 O HIS B 7 -8.196 -0.500 0.440 1.00 0.00 O ATOM 265 CB HIS B 7 -6.586 1.890 -0.852 1.00 0.00 C ATOM 266 CG HIS B 7 -5.351 2.683 -1.151 1.00 0.00 C ATOM 267 ND1 HIS B 7 -5.353 4.034 -1.416 1.00 0.00 N ATOM 268 CD2 HIS B 7 -4.052 2.290 -1.226 1.00 0.00 C ATOM 269 CE1 HIS B 7 -4.087 4.413 -1.643 1.00 0.00 C ATOM 270 NE2 HIS B 7 -3.259 3.391 -1.539 1.00 0.00 N ATOM 0 H HIS B 7 -5.294 -0.176 -0.115 1.00 0.00 H new ATOM 0 HA HIS B 7 -6.474 2.103 1.288 1.00 0.00 H new ATOM 0 HB2 HIS B 7 -6.670 1.079 -1.575 1.00 0.00 H new ATOM 0 HB3 HIS B 7 -7.459 2.529 -0.987 1.00 0.00 H new ATOM 0 HD1 HIS B 7 -6.173 4.640 -1.436 1.00 0.00 H new ATOM 0 HD2 HIS B 7 -3.692 1.284 -1.068 1.00 0.00 H new ATOM 0 HE1 HIS B 7 -3.785 5.422 -1.880 1.00 0.00 H new ATOM 278 N SER B 8 -8.857 1.388 1.467 1.00 0.00 N ATOM 279 CA SER B 8 -10.191 0.887 1.775 1.00 0.00 C ATOM 280 C SER B 8 -11.086 0.936 0.542 1.00 0.00 C ATOM 281 O SER B 8 -10.908 1.784 -0.333 1.00 0.00 O ATOM 282 CB SER B 8 -10.818 1.704 2.907 1.00 0.00 C ATOM 283 OG SER B 8 -10.035 1.625 4.086 1.00 0.00 O ATOM 0 H SER B 8 -8.680 2.339 1.789 1.00 0.00 H new ATOM 0 HA SER B 8 -10.098 -0.151 2.095 1.00 0.00 H new ATOM 0 HB2 SER B 8 -10.913 2.745 2.599 1.00 0.00 H new ATOM 0 HB3 SER B 8 -11.825 1.338 3.110 1.00 0.00 H new ATOM 0 HG SER B 8 -10.455 2.156 4.794 1.00 0.00 H new ATOM 289 N GLY B 9 -12.047 0.021 0.476 1.00 0.00 N ATOM 290 CA GLY B 9 -12.954 -0.022 -0.657 1.00 0.00 C ATOM 291 C GLY B 9 -12.443 -0.910 -1.772 1.00 0.00 C ATOM 292 O GLY B 9 -11.852 -1.960 -1.518 1.00 0.00 O ATOM 0 H GLY B 9 -12.214 -0.692 1.186 1.00 0.00 H new ATOM 0 HA2 GLY B 9 -13.928 -0.383 -0.326 1.00 0.00 H new ATOM 0 HA3 GLY B 9 -13.102 0.988 -1.039 1.00 0.00 H new ATOM 296 N TYR B 10 -12.675 -0.494 -3.013 1.00 0.00 N ATOM 297 CA TYR B 10 -12.236 -1.263 -4.172 1.00 0.00 C ATOM 298 C TYR B 10 -11.020 -0.613 -4.827 1.00 0.00 C ATOM 299 O TYR B 10 -9.888 -1.054 -4.537 1.00 0.00 O ATOM 300 CB TYR B 10 -13.373 -1.384 -5.186 1.00 0.00 C ATOM 301 CG TYR B 10 -14.625 -2.012 -4.615 1.00 0.00 C ATOM 302 CD1 TYR B 10 -15.611 -1.227 -4.031 1.00 0.00 C ATOM 303 CD2 TYR B 10 -14.820 -3.386 -4.659 1.00 0.00 C ATOM 304 CE1 TYR B 10 -16.757 -1.795 -3.507 1.00 0.00 C ATOM 305 CE2 TYR B 10 -15.963 -3.962 -4.138 1.00 0.00 C ATOM 306 CZ TYR B 10 -16.928 -3.162 -3.563 1.00 0.00 C ATOM 307 OH TYR B 10 -18.066 -3.731 -3.042 1.00 0.00 O ATOM 0 H TYR B 10 -13.164 0.371 -3.242 1.00 0.00 H new ATOM 0 HA TYR B 10 -11.953 -2.259 -3.832 1.00 0.00 H new ATOM 0 HB2 TYR B 10 -13.615 -0.393 -5.569 1.00 0.00 H new ATOM 0 HB3 TYR B 10 -13.032 -1.978 -6.034 1.00 0.00 H new ATOM 0 HD1 TYR B 10 -15.480 -0.156 -3.986 1.00 0.00 H new ATOM 0 HD2 TYR B 10 -14.066 -4.015 -5.108 1.00 0.00 H new ATOM 0 HE1 TYR B 10 -17.515 -1.171 -3.056 1.00 0.00 H new ATOM 0 HE2 TYR B 10 -16.100 -5.032 -4.181 1.00 0.00 H new ATOM 0 HH TYR B 10 -18.031 -4.703 -3.163 1.00 0.00 H new HETATM 317 N NH2 B 11 -11.226 0.390 -5.678 1.00 0.00 N TER 320 NH2 B 11 HETATM 321 ZN ZN A 101 1.594 -3.396 -0.978 1.00 0.00 ZN HETATM 322 ZN ZN A 102 -1.362 2.961 -2.139 1.00 0.00 ZN