USER MOD reduce.3.24.130724 H: found=0, std=0, add=118, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 120 hydrogens (5 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 HD1 : A 6 HIS ND1 : A 18 ZNZN :(H bumps) USER MOD NoAdj-H: A 13 HIS HE2 : A 13 HIS NE2 : A 18 ZNZN :(H bumps) USER MOD NoAdj-H: A 14 HIS HD1 : A 14 HIS ND1 : A 18 ZNZN :(H bumps) USER MOD Set 1.1: A 10 TYR OH : rot 83:sc= -0.158 USER MOD Set 1.2: A 15 GLN : amide:sc= -0.542 X(o=-0.7,f=-1.1) USER MOD Single : A 8 SER OG : rot -44:sc= 0.815 USER MOD Single : A 16 LYS NZ :NH3+ -162:sc= 0.959 (180deg=-0.211!) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 -8.179 7.643 -9.023 1.00 1.00 C HETATM 2 O ACE A 0 -7.321 6.980 -8.444 1.00 1.00 O HETATM 3 CH3 ACE A 0 -8.412 7.467 -10.485 1.00 1.00 C HETATM 0 H1 ACE A 0 -9.441 7.151 -10.654 1.00 1.00 H new HETATM 0 H2 ACE A 0 -8.234 8.412 -10.998 1.00 1.00 H new HETATM 0 H3 ACE A 0 -7.731 6.710 -10.873 1.00 1.00 H new ATOM 7 N ASP A 1 -8.955 8.543 -8.437 1.00 1.00 N ATOM 8 CA ASP A 1 -8.830 8.829 -7.018 1.00 1.00 C ATOM 9 C ASP A 1 -9.295 7.639 -6.176 1.00 1.00 C ATOM 10 O ASP A 1 -9.001 7.565 -4.984 1.00 1.00 O ATOM 11 CB ASP A 1 -9.748 10.021 -6.745 1.00 1.00 C ATOM 12 CG ASP A 1 -11.193 9.845 -7.217 1.00 1.00 C ATOM 13 OD1 ASP A 1 -11.397 9.891 -8.449 1.00 1.00 O ATOM 14 OD2 ASP A 1 -12.061 9.669 -6.335 1.00 1.00 O ATOM 0 H ASP A 1 -9.673 9.084 -8.919 1.00 1.00 H new ATOM 0 HA ASP A 1 -7.791 9.034 -6.758 1.00 1.00 H new ATOM 0 HB2 ASP A 1 -9.753 10.219 -5.673 1.00 1.00 H new ATOM 0 HB3 ASP A 1 -9.328 10.902 -7.230 1.00 1.00 H new ATOM 19 N ALA A 2 -10.013 6.737 -6.830 1.00 1.00 N ATOM 20 CA ALA A 2 -10.508 5.547 -6.160 1.00 1.00 C ATOM 21 C ALA A 2 -9.324 4.677 -5.734 1.00 1.00 C ATOM 22 O ALA A 2 -9.407 3.950 -4.745 1.00 1.00 O ATOM 23 CB ALA A 2 -11.474 4.804 -7.086 1.00 1.00 C ATOM 0 H ALA A 2 -10.263 6.807 -7.816 1.00 1.00 H new ATOM 0 HA ALA A 2 -11.061 5.815 -5.260 1.00 1.00 H new ATOM 0 HB1 ALA A 2 -11.845 3.911 -6.583 1.00 1.00 H new ATOM 0 HB2 ALA A 2 -12.312 5.455 -7.336 1.00 1.00 H new ATOM 0 HB3 ALA A 2 -10.954 4.516 -7.999 1.00 1.00 H new ATOM 29 N GLU A 3 -8.249 4.779 -6.502 1.00 1.00 N ATOM 30 CA GLU A 3 -7.064 3.979 -6.242 1.00 1.00 C ATOM 31 C GLU A 3 -6.332 4.503 -5.004 1.00 1.00 C ATOM 32 O GLU A 3 -5.341 3.917 -4.571 1.00 1.00 O ATOM 33 CB GLU A 3 -6.138 3.959 -7.459 1.00 1.00 C ATOM 34 CG GLU A 3 -6.846 3.358 -8.676 1.00 1.00 C ATOM 35 CD GLU A 3 -6.856 1.830 -8.605 1.00 1.00 C ATOM 36 OE1 GLU A 3 -7.775 1.299 -7.946 1.00 1.00 O ATOM 37 OE2 GLU A 3 -5.944 1.228 -9.212 1.00 1.00 O ATOM 0 H GLU A 3 -8.174 5.404 -7.305 1.00 1.00 H new ATOM 0 HA GLU A 3 -7.377 2.953 -6.049 1.00 1.00 H new ATOM 0 HB2 GLU A 3 -5.811 4.973 -7.688 1.00 1.00 H new ATOM 0 HB3 GLU A 3 -5.244 3.379 -7.231 1.00 1.00 H new ATOM 0 HG2 GLU A 3 -7.869 3.730 -8.726 1.00 1.00 H new ATOM 0 HG3 GLU A 3 -6.345 3.680 -9.589 1.00 1.00 H new ATOM 44 N PHE A 4 -6.848 5.600 -4.471 1.00 1.00 N ATOM 45 CA PHE A 4 -6.236 6.228 -3.312 1.00 1.00 C ATOM 46 C PHE A 4 -7.301 6.775 -2.359 1.00 1.00 C ATOM 47 O PHE A 4 -7.170 7.886 -1.848 1.00 1.00 O ATOM 48 CB PHE A 4 -5.386 7.390 -3.829 1.00 1.00 C ATOM 49 CG PHE A 4 -4.026 6.965 -4.386 1.00 1.00 C ATOM 50 CD1 PHE A 4 -3.069 6.480 -3.550 1.00 1.00 C ATOM 51 CD2 PHE A 4 -3.773 7.073 -5.718 1.00 1.00 C ATOM 52 CE1 PHE A 4 -1.807 6.087 -4.067 1.00 1.00 C ATOM 53 CE2 PHE A 4 -2.511 6.680 -6.236 1.00 1.00 C ATOM 54 CZ PHE A 4 -1.554 6.195 -5.399 1.00 1.00 C ATOM 0 H PHE A 4 -7.683 6.070 -4.820 1.00 1.00 H new ATOM 0 HA PHE A 4 -5.638 5.498 -2.766 1.00 1.00 H new ATOM 0 HB2 PHE A 4 -5.939 7.913 -4.609 1.00 1.00 H new ATOM 0 HB3 PHE A 4 -5.229 8.101 -3.018 1.00 1.00 H new ATOM 0 HD1 PHE A 4 -3.270 6.394 -2.492 1.00 1.00 H new ATOM 0 HD2 PHE A 4 -4.533 7.458 -6.382 1.00 1.00 H new ATOM 0 HE1 PHE A 4 -1.047 5.702 -3.403 1.00 1.00 H new ATOM 0 HE2 PHE A 4 -2.311 6.766 -7.294 1.00 1.00 H new ATOM 0 HZ PHE A 4 -0.594 5.896 -5.792 1.00 1.00 H new ATOM 64 N ARG A 5 -8.331 5.969 -2.148 1.00 1.00 N ATOM 65 CA ARG A 5 -9.394 6.337 -1.228 1.00 1.00 C ATOM 66 C ARG A 5 -8.824 6.576 0.172 1.00 1.00 C ATOM 67 O ARG A 5 -9.374 7.359 0.945 1.00 1.00 O ATOM 68 CB ARG A 5 -10.463 5.246 -1.156 1.00 1.00 C ATOM 69 CG ARG A 5 -11.550 5.473 -2.209 1.00 1.00 C ATOM 70 CD ARG A 5 -12.465 6.632 -1.812 1.00 1.00 C ATOM 71 NE ARG A 5 -13.338 7.000 -2.948 1.00 1.00 N ATOM 72 CZ ARG A 5 -12.972 7.822 -3.942 1.00 1.00 C ATOM 73 NH1 ARG A 5 -11.740 8.347 -3.957 1.00 1.00 N ATOM 74 NH2 ARG A 5 -13.839 8.118 -4.920 1.00 1.00 N ATOM 0 H ARG A 5 -8.452 5.062 -2.599 1.00 1.00 H new ATOM 0 HA ARG A 5 -9.852 7.254 -1.600 1.00 1.00 H new ATOM 0 HB2 ARG A 5 -10.002 4.270 -1.308 1.00 1.00 H new ATOM 0 HB3 ARG A 5 -10.911 5.236 -0.162 1.00 1.00 H new ATOM 0 HG2 ARG A 5 -11.088 5.684 -3.174 1.00 1.00 H new ATOM 0 HG3 ARG A 5 -12.140 4.564 -2.330 1.00 1.00 H new ATOM 0 HD2 ARG A 5 -13.073 6.348 -0.953 1.00 1.00 H new ATOM 0 HD3 ARG A 5 -11.867 7.491 -1.509 1.00 1.00 H new ATOM 0 HE ARG A 5 -14.277 6.604 -2.977 1.00 1.00 H new ATOM 0 HH11 ARG A 5 -11.080 8.121 -3.212 1.00 1.00 H new ATOM 0 HH12 ARG A 5 -11.461 8.972 -4.713 1.00 1.00 H new ATOM 0 HH21 ARG A 5 -14.777 7.718 -4.908 1.00 1.00 H new ATOM 0 HH22 ARG A 5 -13.561 8.743 -5.676 1.00 1.00 H new ATOM 88 N HIS A 6 -7.729 5.887 0.456 1.00 1.00 N ATOM 89 CA HIS A 6 -7.070 6.026 1.744 1.00 1.00 C ATOM 90 C HIS A 6 -5.603 6.407 1.531 1.00 1.00 C ATOM 91 O HIS A 6 -4.703 5.655 1.900 1.00 1.00 O ATOM 92 CB HIS A 6 -7.237 4.755 2.580 1.00 1.00 C ATOM 93 CG HIS A 6 -8.642 4.203 2.584 1.00 1.00 C ATOM 94 ND1 HIS A 6 -8.916 2.849 2.512 1.00 1.00 N ATOM 95 CD2 HIS A 6 -9.848 4.837 2.654 1.00 1.00 C ATOM 96 CE1 HIS A 6 -10.231 2.686 2.537 1.00 1.00 C ATOM 97 NE2 HIS A 6 -10.807 3.919 2.625 1.00 1.00 N ATOM 0 H HIS A 6 -7.281 5.231 -0.184 1.00 1.00 H new ATOM 0 HA HIS A 6 -7.540 6.829 2.312 1.00 1.00 H new ATOM 0 HB2 HIS A 6 -6.559 3.991 2.200 1.00 1.00 H new ATOM 0 HB3 HIS A 6 -6.937 4.966 3.607 1.00 1.00 H new ATOM 0 HD2 HIS A 6 -9.997 5.904 2.722 1.00 1.00 H new ATOM 0 HE1 HIS A 6 -10.755 1.742 2.495 1.00 1.00 H new ATOM 0 HE2 HIS A 6 -11.809 4.105 2.662 1.00 1.00 H new ATOM 105 N ASP A 7 -5.409 7.576 0.938 1.00 1.00 N ATOM 106 CA ASP A 7 -4.068 8.052 0.644 1.00 1.00 C ATOM 107 C ASP A 7 -3.337 8.347 1.955 1.00 1.00 C ATOM 108 O ASP A 7 -2.165 8.007 2.107 1.00 1.00 O ATOM 109 CB ASP A 7 -4.110 9.344 -0.175 1.00 1.00 C ATOM 110 CG ASP A 7 -4.815 10.519 0.506 1.00 1.00 C ATOM 111 OD1 ASP A 7 -5.886 10.270 1.101 1.00 1.00 O ATOM 112 OD2 ASP A 7 -4.268 11.639 0.415 1.00 1.00 O ATOM 0 H ASP A 7 -6.158 8.207 0.653 1.00 1.00 H new ATOM 0 HA ASP A 7 -3.553 7.279 0.073 1.00 1.00 H new ATOM 0 HB2 ASP A 7 -3.088 9.640 -0.411 1.00 1.00 H new ATOM 0 HB3 ASP A 7 -4.609 9.140 -1.122 1.00 1.00 H new ATOM 117 N SER A 8 -4.060 8.978 2.870 1.00 1.00 N ATOM 118 CA SER A 8 -3.496 9.321 4.164 1.00 1.00 C ATOM 119 C SER A 8 -3.613 8.130 5.118 1.00 1.00 C ATOM 120 O SER A 8 -3.693 8.309 6.332 1.00 1.00 O ATOM 121 CB SER A 8 -4.189 10.548 4.759 1.00 1.00 C ATOM 122 OG SER A 8 -3.585 10.960 5.983 1.00 1.00 O ATOM 0 H SER A 8 -5.031 9.260 2.740 1.00 1.00 H new ATOM 0 HA SER A 8 -2.443 9.565 4.025 1.00 1.00 H new ATOM 0 HB2 SER A 8 -4.152 11.368 4.042 1.00 1.00 H new ATOM 0 HB3 SER A 8 -5.241 10.322 4.932 1.00 1.00 H new ATOM 0 HG SER A 8 -3.409 10.174 6.542 1.00 1.00 H new ATOM 128 N GLY A 9 -3.619 6.942 4.532 1.00 1.00 N ATOM 129 CA GLY A 9 -3.722 5.722 5.315 1.00 1.00 C ATOM 130 C GLY A 9 -3.682 4.487 4.414 1.00 1.00 C ATOM 131 O GLY A 9 -4.665 3.755 4.313 1.00 1.00 O ATOM 0 H GLY A 9 -3.554 6.798 3.524 1.00 1.00 H new ATOM 0 HA2 GLY A 9 -2.905 5.678 6.035 1.00 1.00 H new ATOM 0 HA3 GLY A 9 -4.650 5.730 5.886 1.00 1.00 H new ATOM 135 N TYR A 10 -2.534 4.292 3.781 1.00 1.00 N ATOM 136 CA TYR A 10 -2.356 3.165 2.881 1.00 1.00 C ATOM 137 C TYR A 10 -2.235 1.855 3.661 1.00 1.00 C ATOM 138 O TYR A 10 -1.508 1.783 4.651 1.00 1.00 O ATOM 139 CB TYR A 10 -1.047 3.424 2.134 1.00 1.00 C ATOM 140 CG TYR A 10 -0.928 2.673 0.807 1.00 1.00 C ATOM 141 CD1 TYR A 10 -0.870 1.294 0.797 1.00 1.00 C ATOM 142 CD2 TYR A 10 -0.881 3.374 -0.381 1.00 1.00 C ATOM 143 CE1 TYR A 10 -0.759 0.587 -0.453 1.00 1.00 C ATOM 144 CE2 TYR A 10 -0.770 2.667 -1.631 1.00 1.00 C ATOM 145 CZ TYR A 10 -0.714 1.309 -1.605 1.00 1.00 C ATOM 146 OH TYR A 10 -0.609 0.641 -2.785 1.00 1.00 O ATOM 0 H TYR A 10 -1.717 4.896 3.874 1.00 1.00 H new ATOM 0 HA TYR A 10 -3.209 3.072 2.208 1.00 1.00 H new ATOM 0 HB2 TYR A 10 -0.955 4.493 1.944 1.00 1.00 H new ATOM 0 HB3 TYR A 10 -0.213 3.141 2.776 1.00 1.00 H new ATOM 0 HD1 TYR A 10 -0.908 0.745 1.726 1.00 1.00 H new ATOM 0 HD2 TYR A 10 -0.927 4.453 -0.373 1.00 1.00 H new ATOM 0 HE1 TYR A 10 -0.713 -0.492 -0.475 1.00 1.00 H new ATOM 0 HE2 TYR A 10 -0.732 3.204 -2.568 1.00 1.00 H new ATOM 0 HH TYR A 10 -1.498 0.346 -3.074 1.00 1.00 H new ATOM 156 N GLU A 11 -2.956 0.851 3.185 1.00 1.00 N ATOM 157 CA GLU A 11 -2.973 -0.441 3.851 1.00 1.00 C ATOM 158 C GLU A 11 -2.732 -1.563 2.839 1.00 1.00 C ATOM 159 O GLU A 11 -2.353 -1.304 1.698 1.00 1.00 O ATOM 160 CB GLU A 11 -4.289 -0.653 4.603 1.00 1.00 C ATOM 161 CG GLU A 11 -5.001 0.678 4.849 1.00 1.00 C ATOM 162 CD GLU A 11 -6.004 0.978 3.733 1.00 1.00 C ATOM 163 OE1 GLU A 11 -5.535 1.248 2.606 1.00 1.00 O ATOM 164 OE2 GLU A 11 -7.216 0.930 4.032 1.00 1.00 O ATOM 0 H GLU A 11 -3.533 0.906 2.346 1.00 1.00 H new ATOM 0 HA GLU A 11 -2.167 -0.461 4.584 1.00 1.00 H new ATOM 0 HB2 GLU A 11 -4.937 -1.315 4.029 1.00 1.00 H new ATOM 0 HB3 GLU A 11 -4.092 -1.146 5.555 1.00 1.00 H new ATOM 0 HG2 GLU A 11 -5.518 0.646 5.808 1.00 1.00 H new ATOM 0 HG3 GLU A 11 -4.267 1.482 4.909 1.00 1.00 H new ATOM 171 N VAL A 12 -2.962 -2.786 3.294 1.00 1.00 N ATOM 172 CA VAL A 12 -2.590 -3.956 2.517 1.00 1.00 C ATOM 173 C VAL A 12 -3.578 -4.132 1.362 1.00 1.00 C ATOM 174 O VAL A 12 -3.176 -4.413 0.234 1.00 1.00 O ATOM 175 CB VAL A 12 -2.508 -5.183 3.426 1.00 1.00 C ATOM 176 CG1 VAL A 12 -3.877 -5.517 4.021 1.00 1.00 C ATOM 177 CG2 VAL A 12 -1.930 -6.384 2.675 1.00 1.00 C ATOM 0 H VAL A 12 -3.401 -2.992 4.191 1.00 1.00 H new ATOM 0 HA VAL A 12 -1.600 -3.825 2.080 1.00 1.00 H new ATOM 0 HB VAL A 12 -1.834 -4.945 4.249 1.00 1.00 H new ATOM 0 HG11 VAL A 12 -3.791 -6.393 4.663 1.00 1.00 H new ATOM 0 HG12 VAL A 12 -4.235 -4.671 4.608 1.00 1.00 H new ATOM 0 HG13 VAL A 12 -4.582 -5.725 3.217 1.00 1.00 H new ATOM 0 HG21 VAL A 12 -1.883 -7.243 3.344 1.00 1.00 H new ATOM 0 HG22 VAL A 12 -2.568 -6.622 1.824 1.00 1.00 H new ATOM 0 HG23 VAL A 12 -0.927 -6.144 2.321 1.00 1.00 H new ATOM 187 N HIS A 13 -4.852 -3.958 1.683 1.00 1.00 N ATOM 188 CA HIS A 13 -5.905 -4.166 0.705 1.00 1.00 C ATOM 189 C HIS A 13 -5.782 -3.126 -0.411 1.00 1.00 C ATOM 190 O HIS A 13 -6.406 -3.261 -1.462 1.00 1.00 O ATOM 191 CB HIS A 13 -7.280 -4.155 1.376 1.00 1.00 C ATOM 192 CG HIS A 13 -7.738 -2.785 1.817 1.00 1.00 C ATOM 193 ND1 HIS A 13 -8.388 -2.562 3.018 1.00 1.00 N ATOM 194 CD2 HIS A 13 -7.631 -1.570 1.205 1.00 1.00 C ATOM 195 CE1 HIS A 13 -8.657 -1.268 3.115 1.00 1.00 C ATOM 196 NE2 HIS A 13 -8.188 -0.656 1.990 1.00 1.00 N ATOM 0 H HIS A 13 -5.178 -3.675 2.607 1.00 1.00 H new ATOM 0 HA HIS A 13 -5.794 -5.151 0.251 1.00 1.00 H new ATOM 0 HB2 HIS A 13 -8.014 -4.567 0.683 1.00 1.00 H new ATOM 0 HB3 HIS A 13 -7.255 -4.815 2.243 1.00 1.00 H new ATOM 0 HD1 HIS A 13 -8.621 -3.273 3.711 1.00 1.00 H new ATOM 0 HD2 HIS A 13 -7.171 -1.384 0.246 1.00 1.00 H new ATOM 0 HE1 HIS A 13 -9.159 -0.784 3.939 1.00 1.00 H new ATOM 204 N HIS A 14 -4.972 -2.111 -0.143 1.00 1.00 N ATOM 205 CA HIS A 14 -4.873 -0.976 -1.044 1.00 1.00 C ATOM 206 C HIS A 14 -3.653 -1.147 -1.952 1.00 1.00 C ATOM 207 O HIS A 14 -3.403 -0.316 -2.824 1.00 1.00 O ATOM 208 CB HIS A 14 -4.850 0.339 -0.262 1.00 1.00 C ATOM 209 CG HIS A 14 -5.750 1.409 -0.832 1.00 1.00 C ATOM 210 ND1 HIS A 14 -6.780 1.985 -0.110 1.00 1.00 N ATOM 211 CD2 HIS A 14 -5.763 2.001 -2.061 1.00 1.00 C ATOM 212 CE1 HIS A 14 -7.380 2.882 -0.879 1.00 1.00 C ATOM 213 NE2 HIS A 14 -6.748 2.890 -2.088 1.00 1.00 N ATOM 0 H HIS A 14 -4.379 -2.052 0.685 1.00 1.00 H new ATOM 0 HA HIS A 14 -5.756 -0.936 -1.682 1.00 1.00 H new ATOM 0 HB2 HIS A 14 -5.145 0.142 0.769 1.00 1.00 H new ATOM 0 HB3 HIS A 14 -3.827 0.716 -0.235 1.00 1.00 H new ATOM 0 HD2 HIS A 14 -5.086 1.783 -2.874 1.00 1.00 H new ATOM 0 HE1 HIS A 14 -8.221 3.498 -0.598 1.00 1.00 H new ATOM 0 HE2 HIS A 14 -6.992 3.482 -2.882 1.00 1.00 H new ATOM 221 N GLN A 15 -2.927 -2.229 -1.717 1.00 1.00 N ATOM 222 CA GLN A 15 -1.749 -2.529 -2.514 1.00 1.00 C ATOM 223 C GLN A 15 -2.160 -3.076 -3.882 1.00 1.00 C ATOM 224 O GLN A 15 -2.904 -4.052 -3.966 1.00 1.00 O ATOM 225 CB GLN A 15 -0.828 -3.509 -1.784 1.00 1.00 C ATOM 226 CG GLN A 15 0.642 -3.176 -2.044 1.00 1.00 C ATOM 227 CD GLN A 15 0.968 -3.258 -3.537 1.00 1.00 C ATOM 228 OE1 GLN A 15 0.950 -4.315 -4.145 1.00 1.00 O ATOM 229 NE2 GLN A 15 1.265 -2.086 -4.091 1.00 1.00 N ATOM 0 H GLN A 15 -3.131 -2.910 -0.985 1.00 1.00 H new ATOM 0 HA GLN A 15 -1.192 -1.605 -2.667 1.00 1.00 H new ATOM 0 HB2 GLN A 15 -1.029 -3.474 -0.713 1.00 1.00 H new ATOM 0 HB3 GLN A 15 -1.038 -4.526 -2.114 1.00 1.00 H new ATOM 0 HG2 GLN A 15 0.862 -2.174 -1.675 1.00 1.00 H new ATOM 0 HG3 GLN A 15 1.278 -3.867 -1.491 1.00 1.00 H new ATOM 0 HE21 GLN A 15 1.261 -1.238 -3.524 1.00 1.00 H new ATOM 0 HE22 GLN A 15 1.496 -2.035 -5.083 1.00 1.00 H new ATOM 238 N LYS A 16 -1.657 -2.425 -4.920 1.00 1.00 N ATOM 239 CA LYS A 16 -1.962 -2.834 -6.280 1.00 1.00 C ATOM 240 C LYS A 16 -0.672 -2.855 -7.103 1.00 1.00 C ATOM 241 O LYS A 16 0.253 -2.090 -6.834 1.00 1.00 O ATOM 242 CB LYS A 16 -3.056 -1.946 -6.875 1.00 1.00 C ATOM 243 CG LYS A 16 -4.367 -2.097 -6.099 1.00 1.00 C ATOM 244 CD LYS A 16 -5.496 -1.316 -6.773 1.00 1.00 C ATOM 245 CE LYS A 16 -6.022 -2.063 -8.001 1.00 1.00 C ATOM 246 NZ LYS A 16 -6.976 -1.217 -8.753 1.00 1.00 N ATOM 0 H LYS A 16 -1.040 -1.616 -4.846 1.00 1.00 H new ATOM 0 HA LYS A 16 -2.365 -3.847 -6.291 1.00 1.00 H new ATOM 0 HB2 LYS A 16 -2.735 -0.905 -6.855 1.00 1.00 H new ATOM 0 HB3 LYS A 16 -3.215 -2.210 -7.920 1.00 1.00 H new ATOM 0 HG2 LYS A 16 -4.637 -3.151 -6.035 1.00 1.00 H new ATOM 0 HG3 LYS A 16 -4.232 -1.740 -5.078 1.00 1.00 H new ATOM 0 HD2 LYS A 16 -6.308 -1.158 -6.063 1.00 1.00 H new ATOM 0 HD3 LYS A 16 -5.135 -0.331 -7.069 1.00 1.00 H new ATOM 0 HE2 LYS A 16 -5.190 -2.345 -8.646 1.00 1.00 H new ATOM 0 HE3 LYS A 16 -6.512 -2.986 -7.690 1.00 1.00 H new ATOM 0 HZ1 LYS A 16 -7.546 -1.814 -9.386 1.00 1.00 H new ATOM 0 HZ2 LYS A 16 -7.603 -0.723 -8.086 1.00 1.00 H new ATOM 0 HZ3 LYS A 16 -6.451 -0.518 -9.317 1.00 1.00 H new HETATM 260 N NH2 A 17 -0.652 -3.738 -8.091 1.00 1.00 N TER 263 NH2 A 17 HETATM 264 ZN ZN A 18 -7.522 1.360 1.992 1.00 1.00 ZN