USER MOD reduce.3.24.130724 H: found=0, std=0, add=248, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 248 hydrogens (0 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 21 HIS HE2 : A 21 HIS NE2 : A 31 ZNZN :(H bumps) USER MOD NoAdj-H: A 26 HIS HE2 : A 26 HIS NE2 : A 31 ZNZN :(H bumps) USER MOD Set 1.1: A 27 SER OG : rot 172:sc=-0.00442 USER MOD Set 1.2: A 28 LYS NZ :NH3+ -117:sc= -1.26 (180deg=-2.36!) USER MOD Set 2.1: A 1 LYS NZ :NH3+ 171:sc= -1.17 (180deg=-1.4) USER MOD Set 2.2: A 2 THR OG1 : rot 79:sc= -0.11 USER MOD Single : A 1 LYS N :NH3+ 177:sc= -0.0348 (180deg=-0.0583) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 GLN : amide:sc= -1.66 X(o=-1.7,f=-1.6) USER MOD Single : A 6 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 108:sc= 0.659 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 LYS NZ :NH3+ -132:sc= -1.76 (180deg=-4.65!) USER MOD Single : A 20 THR OG1 : rot 180:sc= 0.00817 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot 83:sc= 0.454 USER MOD Single : A 25 LYS NZ :NH3+ -136:sc= -0.121 (180deg=-0.968) USER MOD Single : A 30 LYS NZ :NH3+ -174:sc= 0.486 (180deg=0.423) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -12.207 8.963 -1.977 1.00 0.00 N ATOM 2 CA LYS A 1 -11.832 9.866 -0.850 1.00 0.00 C ATOM 3 C LYS A 1 -10.505 9.454 -0.198 1.00 0.00 C ATOM 4 O LYS A 1 -9.657 10.287 0.057 1.00 0.00 O ATOM 5 CB LYS A 1 -12.941 9.877 0.252 1.00 0.00 C ATOM 6 CG LYS A 1 -13.380 8.448 0.692 1.00 0.00 C ATOM 7 CD LYS A 1 -14.134 8.559 2.032 1.00 0.00 C ATOM 8 CE LYS A 1 -14.658 7.184 2.492 1.00 0.00 C ATOM 9 NZ LYS A 1 -13.564 6.175 2.635 1.00 0.00 N ATOM 0 H1 LYS A 1 -13.133 9.246 -2.355 1.00 0.00 H new ATOM 0 H2 LYS A 1 -11.491 9.030 -2.728 1.00 0.00 H new ATOM 0 H3 LYS A 1 -12.259 7.983 -1.634 1.00 0.00 H new ATOM 0 HA LYS A 1 -11.722 10.862 -1.280 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -12.575 10.422 1.122 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -13.810 10.419 -0.121 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -14.020 7.998 -0.067 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -12.510 7.801 0.800 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -13.471 8.971 2.792 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -14.968 9.252 1.927 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -15.173 7.295 3.446 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -15.393 6.820 1.774 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -13.939 5.318 3.089 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -13.189 5.933 1.695 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -12.801 6.571 3.220 1.00 0.00 H new ATOM 25 N THR A 2 -10.377 8.176 0.054 1.00 0.00 N ATOM 26 CA THR A 2 -9.147 7.617 0.694 1.00 0.00 C ATOM 27 C THR A 2 -8.514 6.554 -0.219 1.00 0.00 C ATOM 28 O THR A 2 -9.025 6.274 -1.288 1.00 0.00 O ATOM 29 CB THR A 2 -9.548 6.999 2.070 1.00 0.00 C ATOM 30 OG1 THR A 2 -10.488 5.975 1.770 1.00 0.00 O ATOM 31 CG2 THR A 2 -10.381 7.973 2.934 1.00 0.00 C ATOM 0 H THR A 2 -11.091 7.480 -0.162 1.00 0.00 H new ATOM 0 HA THR A 2 -8.410 8.405 0.849 1.00 0.00 H new ATOM 0 HB THR A 2 -8.635 6.703 2.587 1.00 0.00 H new ATOM 0 HG1 THR A 2 -10.014 5.177 1.455 1.00 0.00 H new ATOM 0 HG21 THR A 2 -10.634 7.495 3.880 1.00 0.00 H new ATOM 0 HG22 THR A 2 -9.801 8.875 3.127 1.00 0.00 H new ATOM 0 HG23 THR A 2 -11.297 8.237 2.405 1.00 0.00 H new ATOM 39 N TYR A 3 -7.419 5.996 0.237 1.00 0.00 N ATOM 40 CA TYR A 3 -6.700 4.942 -0.538 1.00 0.00 C ATOM 41 C TYR A 3 -6.747 3.675 0.304 1.00 0.00 C ATOM 42 O TYR A 3 -6.544 3.735 1.501 1.00 0.00 O ATOM 43 CB TYR A 3 -5.227 5.319 -0.757 1.00 0.00 C ATOM 44 CG TYR A 3 -5.070 6.572 -1.628 1.00 0.00 C ATOM 45 CD1 TYR A 3 -5.615 6.626 -2.897 1.00 0.00 C ATOM 46 CD2 TYR A 3 -4.368 7.662 -1.154 1.00 0.00 C ATOM 47 CE1 TYR A 3 -5.459 7.755 -3.677 1.00 0.00 C ATOM 48 CE2 TYR A 3 -4.212 8.791 -1.933 1.00 0.00 C ATOM 49 CZ TYR A 3 -4.756 8.844 -3.197 1.00 0.00 C ATOM 50 OH TYR A 3 -4.601 9.976 -3.972 1.00 0.00 O ATOM 0 H TYR A 3 -6.987 6.233 1.130 1.00 0.00 H new ATOM 0 HA TYR A 3 -7.169 4.817 -1.514 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -4.750 5.488 0.208 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -4.707 4.485 -1.227 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -6.166 5.780 -3.281 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -3.937 7.631 -0.164 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -5.889 7.787 -4.667 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -3.661 9.637 -1.549 1.00 0.00 H new ATOM 0 HH TYR A 3 -4.081 10.643 -3.477 1.00 0.00 H new ATOM 60 N GLN A 4 -7.008 2.576 -0.355 1.00 0.00 N ATOM 61 CA GLN A 4 -7.084 1.259 0.342 1.00 0.00 C ATOM 62 C GLN A 4 -5.942 0.418 -0.248 1.00 0.00 C ATOM 63 O GLN A 4 -5.542 0.608 -1.381 1.00 0.00 O ATOM 64 CB GLN A 4 -8.483 0.655 0.049 1.00 0.00 C ATOM 65 CG GLN A 4 -8.838 -0.469 1.054 1.00 0.00 C ATOM 66 CD GLN A 4 -8.217 -1.820 0.683 1.00 0.00 C ATOM 67 OE1 GLN A 4 -8.580 -2.437 -0.300 1.00 0.00 O ATOM 68 NE2 GLN A 4 -7.284 -2.315 1.446 1.00 0.00 N ATOM 0 H GLN A 4 -7.174 2.536 -1.361 1.00 0.00 H new ATOM 0 HA GLN A 4 -6.972 1.315 1.425 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -9.237 1.440 0.099 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -8.503 0.257 -0.966 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -8.499 -0.180 2.049 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -9.922 -0.575 1.105 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -6.975 -1.802 2.272 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -6.862 -3.215 1.217 1.00 0.00 H new ATOM 77 N CYS A 5 -5.451 -0.494 0.545 1.00 0.00 N ATOM 78 CA CYS A 5 -4.336 -1.389 0.116 1.00 0.00 C ATOM 79 C CYS A 5 -4.825 -2.416 -0.917 1.00 0.00 C ATOM 80 O CYS A 5 -6.014 -2.592 -1.096 1.00 0.00 O ATOM 81 CB CYS A 5 -3.802 -2.077 1.379 1.00 0.00 C ATOM 82 SG CYS A 5 -2.357 -3.143 1.173 1.00 0.00 S ATOM 0 H CYS A 5 -5.783 -0.661 1.495 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.544 -0.818 -0.368 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.555 -1.305 2.108 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.607 -2.674 1.808 1.00 0.00 H new ATOM 87 N GLN A 6 -3.895 -3.069 -1.568 1.00 0.00 N ATOM 88 CA GLN A 6 -4.256 -4.097 -2.603 1.00 0.00 C ATOM 89 C GLN A 6 -3.654 -5.457 -2.220 1.00 0.00 C ATOM 90 O GLN A 6 -3.491 -6.325 -3.056 1.00 0.00 O ATOM 91 CB GLN A 6 -3.700 -3.636 -3.967 1.00 0.00 C ATOM 92 CG GLN A 6 -4.235 -2.231 -4.315 1.00 0.00 C ATOM 93 CD GLN A 6 -3.650 -1.782 -5.661 1.00 0.00 C ATOM 94 OE1 GLN A 6 -2.454 -1.656 -5.824 1.00 0.00 O ATOM 95 NE2 GLN A 6 -4.459 -1.530 -6.651 1.00 0.00 N ATOM 0 H GLN A 6 -2.893 -2.936 -1.429 1.00 0.00 H new ATOM 0 HA GLN A 6 -5.339 -4.203 -2.662 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -2.611 -3.621 -3.937 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -3.988 -4.345 -4.743 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -5.324 -2.247 -4.366 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -3.963 -1.522 -3.533 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -5.466 -1.633 -6.525 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -4.085 -1.230 -7.551 1.00 0.00 H new ATOM 104 N TYR A 7 -3.348 -5.588 -0.956 1.00 0.00 N ATOM 105 CA TYR A 7 -2.749 -6.847 -0.421 1.00 0.00 C ATOM 106 C TYR A 7 -3.563 -7.284 0.800 1.00 0.00 C ATOM 107 O TYR A 7 -3.982 -8.420 0.895 1.00 0.00 O ATOM 108 CB TYR A 7 -1.283 -6.543 -0.061 1.00 0.00 C ATOM 109 CG TYR A 7 -0.617 -5.854 -1.271 1.00 0.00 C ATOM 110 CD1 TYR A 7 -0.448 -6.526 -2.467 1.00 0.00 C ATOM 111 CD2 TYR A 7 -0.191 -4.542 -1.177 1.00 0.00 C ATOM 112 CE1 TYR A 7 0.130 -5.895 -3.550 1.00 0.00 C ATOM 113 CE2 TYR A 7 0.387 -3.914 -2.258 1.00 0.00 C ATOM 114 CZ TYR A 7 0.551 -4.583 -3.451 1.00 0.00 C ATOM 115 OH TYR A 7 1.129 -3.948 -4.531 1.00 0.00 O ATOM 0 H TYR A 7 -3.491 -4.859 -0.257 1.00 0.00 H new ATOM 0 HA TYR A 7 -2.770 -7.661 -1.146 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -1.234 -5.899 0.817 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -0.755 -7.463 0.189 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -0.771 -7.553 -2.555 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -0.313 -4.005 -0.248 1.00 0.00 H new ATOM 0 HE1 TYR A 7 0.254 -6.430 -4.480 1.00 0.00 H new ATOM 0 HE2 TYR A 7 0.714 -2.889 -2.170 1.00 0.00 H new ATOM 0 HH TYR A 7 1.363 -3.029 -4.283 1.00 0.00 H new ATOM 125 N CYS A 8 -3.751 -6.346 1.698 1.00 0.00 N ATOM 126 CA CYS A 8 -4.526 -6.601 2.952 1.00 0.00 C ATOM 127 C CYS A 8 -5.733 -5.656 2.989 1.00 0.00 C ATOM 128 O CYS A 8 -6.094 -5.057 1.994 1.00 0.00 O ATOM 129 CB CYS A 8 -3.640 -6.344 4.183 1.00 0.00 C ATOM 130 SG CYS A 8 -3.194 -4.627 4.541 1.00 0.00 S ATOM 0 H CYS A 8 -3.392 -5.395 1.611 1.00 0.00 H new ATOM 0 HA CYS A 8 -4.860 -7.639 2.967 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -4.151 -6.749 5.057 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.719 -6.913 4.060 1.00 0.00 H new ATOM 135 N GLU A 9 -6.310 -5.559 4.157 1.00 0.00 N ATOM 136 CA GLU A 9 -7.503 -4.687 4.387 1.00 0.00 C ATOM 137 C GLU A 9 -7.156 -3.445 5.233 1.00 0.00 C ATOM 138 O GLU A 9 -7.718 -3.194 6.280 1.00 0.00 O ATOM 139 CB GLU A 9 -8.606 -5.578 5.065 1.00 0.00 C ATOM 140 CG GLU A 9 -8.021 -6.566 6.117 1.00 0.00 C ATOM 141 CD GLU A 9 -7.274 -5.823 7.236 1.00 0.00 C ATOM 142 OE1 GLU A 9 -7.959 -5.304 8.102 1.00 0.00 O ATOM 143 OE2 GLU A 9 -6.056 -5.812 7.159 1.00 0.00 O ATOM 0 H GLU A 9 -5.995 -6.063 4.986 1.00 0.00 H new ATOM 0 HA GLU A 9 -7.871 -4.292 3.440 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -9.341 -4.934 5.548 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -9.133 -6.143 4.296 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -8.828 -7.159 6.548 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -7.342 -7.262 5.625 1.00 0.00 H new ATOM 150 N PHE A 10 -6.215 -2.696 4.716 1.00 0.00 N ATOM 151 CA PHE A 10 -5.736 -1.440 5.381 1.00 0.00 C ATOM 152 C PHE A 10 -6.214 -0.279 4.507 1.00 0.00 C ATOM 153 O PHE A 10 -6.138 -0.377 3.304 1.00 0.00 O ATOM 154 CB PHE A 10 -4.187 -1.424 5.443 1.00 0.00 C ATOM 155 CG PHE A 10 -3.686 -0.052 5.952 1.00 0.00 C ATOM 156 CD1 PHE A 10 -3.623 0.219 7.308 1.00 0.00 C ATOM 157 CD2 PHE A 10 -3.305 0.938 5.055 1.00 0.00 C ATOM 158 CE1 PHE A 10 -3.187 1.451 7.756 1.00 0.00 C ATOM 159 CE2 PHE A 10 -2.870 2.173 5.506 1.00 0.00 C ATOM 160 CZ PHE A 10 -2.813 2.425 6.855 1.00 0.00 C ATOM 0 H PHE A 10 -5.744 -2.907 3.836 1.00 0.00 H new ATOM 0 HA PHE A 10 -6.120 -1.369 6.399 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -3.834 -2.216 6.104 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -3.774 -1.626 4.455 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -3.917 -0.538 8.020 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -3.349 0.742 3.994 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -3.139 1.652 8.816 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -2.577 2.935 4.799 1.00 0.00 H new ATOM 0 HZ PHE A 10 -2.475 3.387 7.210 1.00 0.00 H new ATOM 170 N ARG A 11 -6.696 0.769 5.117 1.00 0.00 N ATOM 171 CA ARG A 11 -7.176 1.951 4.335 1.00 0.00 C ATOM 172 C ARG A 11 -6.784 3.185 5.146 1.00 0.00 C ATOM 173 O ARG A 11 -6.893 3.174 6.358 1.00 0.00 O ATOM 174 CB ARG A 11 -8.700 1.856 4.164 1.00 0.00 C ATOM 175 CG ARG A 11 -9.214 2.981 3.232 1.00 0.00 C ATOM 176 CD ARG A 11 -10.739 2.870 3.071 1.00 0.00 C ATOM 177 NE ARG A 11 -11.374 3.039 4.413 1.00 0.00 N ATOM 178 CZ ARG A 11 -12.186 4.036 4.635 1.00 0.00 C ATOM 179 NH1 ARG A 11 -11.686 5.231 4.790 1.00 0.00 N ATOM 180 NH2 ARG A 11 -13.467 3.803 4.697 1.00 0.00 N ATOM 0 H ARG A 11 -6.780 0.861 6.129 1.00 0.00 H new ATOM 0 HA ARG A 11 -6.737 1.998 3.338 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -8.965 0.883 3.750 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -9.186 1.931 5.137 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -8.953 3.955 3.645 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -8.730 2.908 2.258 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -11.103 3.632 2.382 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -11.005 1.902 2.646 1.00 0.00 H new ATOM 0 HE ARG A 11 -11.172 2.373 5.158 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -10.677 5.373 4.737 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -12.304 6.024 4.964 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -13.819 2.854 4.573 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -14.117 4.570 4.870 1.00 0.00 H new ATOM 194 N SER A 12 -6.343 4.208 4.462 1.00 0.00 N ATOM 195 CA SER A 12 -5.928 5.463 5.161 1.00 0.00 C ATOM 196 C SER A 12 -6.279 6.756 4.412 1.00 0.00 C ATOM 197 O SER A 12 -7.082 7.510 4.923 1.00 0.00 O ATOM 198 CB SER A 12 -4.412 5.272 5.427 1.00 0.00 C ATOM 199 OG SER A 12 -4.420 4.531 6.634 1.00 0.00 O ATOM 0 H SER A 12 -6.252 4.230 3.446 1.00 0.00 H new ATOM 0 HA SER A 12 -6.485 5.605 6.087 1.00 0.00 H new ATOM 0 HB2 SER A 12 -3.920 4.731 4.619 1.00 0.00 H new ATOM 0 HB3 SER A 12 -3.893 6.224 5.535 1.00 0.00 H new ATOM 0 HG SER A 12 -4.156 3.605 6.451 1.00 0.00 H new ATOM 205 N ALA A 13 -5.675 6.955 3.260 1.00 0.00 N ATOM 206 CA ALA A 13 -5.868 8.157 2.353 1.00 0.00 C ATOM 207 C ALA A 13 -4.561 8.933 2.162 1.00 0.00 C ATOM 208 O ALA A 13 -4.580 10.123 1.898 1.00 0.00 O ATOM 209 CB ALA A 13 -6.903 9.180 2.906 1.00 0.00 C ATOM 0 H ALA A 13 -5.006 6.285 2.881 1.00 0.00 H new ATOM 0 HA ALA A 13 -6.226 7.735 1.414 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -6.995 10.015 2.212 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -7.872 8.693 3.018 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -6.568 9.549 3.875 1.00 0.00 H new ATOM 215 N ASP A 14 -3.455 8.248 2.291 1.00 0.00 N ATOM 216 CA ASP A 14 -2.142 8.932 2.115 1.00 0.00 C ATOM 217 C ASP A 14 -1.389 8.226 0.988 1.00 0.00 C ATOM 218 O ASP A 14 -1.649 7.072 0.705 1.00 0.00 O ATOM 219 CB ASP A 14 -1.352 8.841 3.427 1.00 0.00 C ATOM 220 CG ASP A 14 -0.296 9.952 3.427 1.00 0.00 C ATOM 221 OD1 ASP A 14 -0.682 11.091 3.634 1.00 0.00 O ATOM 222 OD2 ASP A 14 0.840 9.589 3.209 1.00 0.00 O ATOM 0 H ASP A 14 -3.405 7.253 2.509 1.00 0.00 H new ATOM 0 HA ASP A 14 -2.278 9.983 1.862 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -2.020 8.951 4.281 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -0.877 7.864 3.518 1.00 0.00 H new ATOM 227 N SER A 15 -0.482 8.940 0.377 1.00 0.00 N ATOM 228 CA SER A 15 0.318 8.352 -0.743 1.00 0.00 C ATOM 229 C SER A 15 1.820 8.590 -0.533 1.00 0.00 C ATOM 230 O SER A 15 2.595 8.660 -1.470 1.00 0.00 O ATOM 231 CB SER A 15 -0.198 8.999 -2.045 1.00 0.00 C ATOM 232 OG SER A 15 0.036 10.391 -1.867 1.00 0.00 O ATOM 0 H SER A 15 -0.258 9.909 0.604 1.00 0.00 H new ATOM 0 HA SER A 15 0.196 7.270 -0.789 1.00 0.00 H new ATOM 0 HB2 SER A 15 0.333 8.615 -2.916 1.00 0.00 H new ATOM 0 HB3 SER A 15 -1.257 8.791 -2.199 1.00 0.00 H new ATOM 0 HG SER A 15 -0.267 10.878 -2.662 1.00 0.00 H new ATOM 238 N SER A 16 2.165 8.708 0.720 1.00 0.00 N ATOM 239 CA SER A 16 3.573 8.938 1.167 1.00 0.00 C ATOM 240 C SER A 16 3.856 7.852 2.210 1.00 0.00 C ATOM 241 O SER A 16 4.953 7.340 2.314 1.00 0.00 O ATOM 242 CB SER A 16 3.690 10.339 1.793 1.00 0.00 C ATOM 243 OG SER A 16 3.210 11.208 0.777 1.00 0.00 O ATOM 0 H SER A 16 1.497 8.652 1.489 1.00 0.00 H new ATOM 0 HA SER A 16 4.285 8.888 0.343 1.00 0.00 H new ATOM 0 HB2 SER A 16 3.095 10.421 2.703 1.00 0.00 H new ATOM 0 HB3 SER A 16 4.720 10.571 2.063 1.00 0.00 H new ATOM 0 HG SER A 16 3.247 12.134 1.094 1.00 0.00 H new ATOM 249 N ASN A 17 2.814 7.554 2.947 1.00 0.00 N ATOM 250 CA ASN A 17 2.850 6.529 4.019 1.00 0.00 C ATOM 251 C ASN A 17 2.228 5.228 3.499 1.00 0.00 C ATOM 252 O ASN A 17 2.713 4.175 3.850 1.00 0.00 O ATOM 253 CB ASN A 17 2.060 7.050 5.231 1.00 0.00 C ATOM 254 CG ASN A 17 2.146 6.023 6.371 1.00 0.00 C ATOM 255 OD1 ASN A 17 3.206 5.727 6.882 1.00 0.00 O ATOM 256 ND2 ASN A 17 1.051 5.457 6.799 1.00 0.00 N ATOM 0 H ASN A 17 1.905 8.003 2.838 1.00 0.00 H new ATOM 0 HA ASN A 17 3.880 6.332 4.317 1.00 0.00 H new ATOM 0 HB2 ASN A 17 2.463 8.008 5.558 1.00 0.00 H new ATOM 0 HB3 ASN A 17 1.019 7.219 4.956 1.00 0.00 H new ATOM 0 HD21 ASN A 17 1.092 4.774 7.555 1.00 0.00 H new ATOM 0 HD22 ASN A 17 0.154 5.698 6.377 1.00 0.00 H new ATOM 263 N LEU A 18 1.191 5.287 2.692 1.00 0.00 N ATOM 264 CA LEU A 18 0.590 4.004 2.188 1.00 0.00 C ATOM 265 C LEU A 18 1.665 3.214 1.425 1.00 0.00 C ATOM 266 O LEU A 18 1.678 2.000 1.423 1.00 0.00 O ATOM 267 CB LEU A 18 -0.607 4.328 1.267 1.00 0.00 C ATOM 268 CG LEU A 18 -1.293 3.025 0.726 1.00 0.00 C ATOM 269 CD1 LEU A 18 -1.705 2.066 1.872 1.00 0.00 C ATOM 270 CD2 LEU A 18 -2.575 3.437 -0.028 1.00 0.00 C ATOM 0 H LEU A 18 0.743 6.144 2.367 1.00 0.00 H new ATOM 0 HA LEU A 18 0.233 3.400 3.022 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -1.337 4.923 1.815 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -0.267 4.935 0.428 1.00 0.00 H new ATOM 0 HG LEU A 18 -0.581 2.508 0.083 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -2.176 1.178 1.451 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -0.820 1.774 2.438 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -2.409 2.571 2.534 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -3.072 2.547 -0.415 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -3.246 3.960 0.654 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -2.314 4.096 -0.856 1.00 0.00 H new ATOM 282 N LYS A 19 2.554 3.928 0.788 1.00 0.00 N ATOM 283 CA LYS A 19 3.643 3.250 0.025 1.00 0.00 C ATOM 284 C LYS A 19 4.540 2.564 1.058 1.00 0.00 C ATOM 285 O LYS A 19 4.901 1.419 0.886 1.00 0.00 O ATOM 286 CB LYS A 19 4.430 4.304 -0.774 1.00 0.00 C ATOM 287 CG LYS A 19 3.494 4.978 -1.808 1.00 0.00 C ATOM 288 CD LYS A 19 4.188 6.161 -2.541 1.00 0.00 C ATOM 289 CE LYS A 19 5.392 5.700 -3.396 1.00 0.00 C ATOM 290 NZ LYS A 19 6.562 5.354 -2.539 1.00 0.00 N ATOM 0 H LYS A 19 2.574 4.947 0.762 1.00 0.00 H new ATOM 0 HA LYS A 19 3.253 2.518 -0.682 1.00 0.00 H new ATOM 0 HB2 LYS A 19 4.842 5.054 -0.099 1.00 0.00 H new ATOM 0 HB3 LYS A 19 5.273 3.835 -1.282 1.00 0.00 H new ATOM 0 HG2 LYS A 19 3.171 4.238 -2.540 1.00 0.00 H new ATOM 0 HG3 LYS A 19 2.598 5.340 -1.304 1.00 0.00 H new ATOM 0 HD2 LYS A 19 3.463 6.664 -3.181 1.00 0.00 H new ATOM 0 HD3 LYS A 19 4.526 6.892 -1.806 1.00 0.00 H new ATOM 0 HE2 LYS A 19 5.107 4.834 -3.993 1.00 0.00 H new ATOM 0 HE3 LYS A 19 5.670 6.490 -4.093 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 7.416 5.812 -2.917 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 6.392 5.686 -1.568 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 6.695 4.323 -2.534 1.00 0.00 H new ATOM 304 N THR A 20 4.878 3.274 2.104 1.00 0.00 N ATOM 305 CA THR A 20 5.750 2.699 3.183 1.00 0.00 C ATOM 306 C THR A 20 5.059 1.431 3.694 1.00 0.00 C ATOM 307 O THR A 20 5.701 0.413 3.847 1.00 0.00 O ATOM 308 CB THR A 20 5.895 3.748 4.311 1.00 0.00 C ATOM 309 OG1 THR A 20 6.276 4.940 3.631 1.00 0.00 O ATOM 310 CG2 THR A 20 7.095 3.427 5.223 1.00 0.00 C ATOM 0 H THR A 20 4.586 4.238 2.262 1.00 0.00 H new ATOM 0 HA THR A 20 6.747 2.451 2.817 1.00 0.00 H new ATOM 0 HB THR A 20 4.980 3.795 4.901 1.00 0.00 H new ATOM 0 HG1 THR A 20 6.389 5.665 4.280 1.00 0.00 H new ATOM 0 HG21 THR A 20 7.170 4.182 6.005 1.00 0.00 H new ATOM 0 HG22 THR A 20 6.954 2.446 5.678 1.00 0.00 H new ATOM 0 HG23 THR A 20 8.011 3.425 4.632 1.00 0.00 H new ATOM 318 N HIS A 21 3.778 1.552 3.951 1.00 0.00 N ATOM 319 CA HIS A 21 2.953 0.407 4.439 1.00 0.00 C ATOM 320 C HIS A 21 3.261 -0.787 3.522 1.00 0.00 C ATOM 321 O HIS A 21 3.738 -1.789 4.000 1.00 0.00 O ATOM 322 CB HIS A 21 1.454 0.803 4.370 1.00 0.00 C ATOM 323 CG HIS A 21 0.570 -0.437 4.529 1.00 0.00 C ATOM 324 ND1 HIS A 21 0.147 -0.935 5.644 1.00 0.00 N ATOM 325 CD2 HIS A 21 0.062 -1.280 3.556 1.00 0.00 C ATOM 326 CE1 HIS A 21 -0.562 -1.992 5.405 1.00 0.00 C ATOM 327 NE2 HIS A 21 -0.638 -2.242 4.121 1.00 0.00 N ATOM 0 H HIS A 21 3.259 2.423 3.839 1.00 0.00 H new ATOM 0 HA HIS A 21 3.180 0.145 5.472 1.00 0.00 H new ATOM 0 HB2 HIS A 21 1.225 1.525 5.154 1.00 0.00 H new ATOM 0 HB3 HIS A 21 1.243 1.289 3.418 1.00 0.00 H new ATOM 0 HD1 HIS A 21 0.342 -0.554 6.570 1.00 0.00 H new ATOM 0 HD2 HIS A 21 0.216 -1.166 2.493 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -1.032 -2.593 6.169 1.00 0.00 H new ATOM 335 N ILE A 22 2.992 -0.664 2.243 1.00 0.00 N ATOM 336 CA ILE A 22 3.273 -1.787 1.290 1.00 0.00 C ATOM 337 C ILE A 22 4.700 -2.371 1.465 1.00 0.00 C ATOM 338 O ILE A 22 4.872 -3.571 1.514 1.00 0.00 O ATOM 339 CB ILE A 22 3.069 -1.251 -0.164 1.00 0.00 C ATOM 340 CG1 ILE A 22 1.578 -0.813 -0.344 1.00 0.00 C ATOM 341 CG2 ILE A 22 3.411 -2.381 -1.175 1.00 0.00 C ATOM 342 CD1 ILE A 22 1.366 -0.109 -1.703 1.00 0.00 C ATOM 0 H ILE A 22 2.588 0.170 1.816 1.00 0.00 H new ATOM 0 HA ILE A 22 2.584 -2.606 1.498 1.00 0.00 H new ATOM 0 HB ILE A 22 3.721 -0.396 -0.342 1.00 0.00 H new ATOM 0 HG12 ILE A 22 0.929 -1.686 -0.278 1.00 0.00 H new ATOM 0 HG13 ILE A 22 1.293 -0.141 0.466 1.00 0.00 H new ATOM 0 HG21 ILE A 22 3.271 -2.014 -2.192 1.00 0.00 H new ATOM 0 HG22 ILE A 22 4.448 -2.689 -1.040 1.00 0.00 H new ATOM 0 HG23 ILE A 22 2.754 -3.234 -1.003 1.00 0.00 H new ATOM 0 HD11 ILE A 22 0.321 0.185 -1.802 1.00 0.00 H new ATOM 0 HD12 ILE A 22 1.999 0.777 -1.756 1.00 0.00 H new ATOM 0 HD13 ILE A 22 1.629 -0.791 -2.511 1.00 0.00 H new ATOM 354 N LYS A 23 5.674 -1.502 1.559 1.00 0.00 N ATOM 355 CA LYS A 23 7.105 -1.928 1.724 1.00 0.00 C ATOM 356 C LYS A 23 7.463 -2.486 3.125 1.00 0.00 C ATOM 357 O LYS A 23 8.514 -3.076 3.298 1.00 0.00 O ATOM 358 CB LYS A 23 7.968 -0.699 1.382 1.00 0.00 C ATOM 359 CG LYS A 23 9.432 -1.124 1.137 1.00 0.00 C ATOM 360 CD LYS A 23 10.185 0.055 0.494 1.00 0.00 C ATOM 361 CE LYS A 23 11.606 -0.384 0.112 1.00 0.00 C ATOM 362 NZ LYS A 23 12.294 0.724 -0.607 1.00 0.00 N ATOM 0 H LYS A 23 5.538 -0.492 1.528 1.00 0.00 H new ATOM 0 HA LYS A 23 7.293 -2.769 1.057 1.00 0.00 H new ATOM 0 HB2 LYS A 23 7.573 -0.204 0.495 1.00 0.00 H new ATOM 0 HB3 LYS A 23 7.923 0.023 2.197 1.00 0.00 H new ATOM 0 HG2 LYS A 23 9.906 -1.408 2.077 1.00 0.00 H new ATOM 0 HG3 LYS A 23 9.468 -1.997 0.485 1.00 0.00 H new ATOM 0 HD2 LYS A 23 9.651 0.401 -0.391 1.00 0.00 H new ATOM 0 HD3 LYS A 23 10.228 0.894 1.189 1.00 0.00 H new ATOM 0 HE2 LYS A 23 12.167 -0.654 1.007 1.00 0.00 H new ATOM 0 HE3 LYS A 23 11.566 -1.272 -0.519 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 13.256 0.426 -0.865 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 11.762 0.962 -1.469 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 12.345 1.560 0.010 1.00 0.00 H new ATOM 376 N THR A 24 6.594 -2.274 4.076 1.00 0.00 N ATOM 377 CA THR A 24 6.818 -2.770 5.480 1.00 0.00 C ATOM 378 C THR A 24 5.977 -4.025 5.799 1.00 0.00 C ATOM 379 O THR A 24 6.415 -4.908 6.511 1.00 0.00 O ATOM 380 CB THR A 24 6.447 -1.630 6.443 1.00 0.00 C ATOM 381 OG1 THR A 24 7.346 -0.588 6.095 1.00 0.00 O ATOM 382 CG2 THR A 24 6.780 -1.963 7.913 1.00 0.00 C ATOM 0 H THR A 24 5.718 -1.768 3.943 1.00 0.00 H new ATOM 0 HA THR A 24 7.863 -3.058 5.591 1.00 0.00 H new ATOM 0 HB THR A 24 5.382 -1.412 6.364 1.00 0.00 H new ATOM 0 HG1 THR A 24 6.990 -0.092 5.328 1.00 0.00 H new ATOM 0 HG21 THR A 24 6.498 -1.124 8.549 1.00 0.00 H new ATOM 0 HG22 THR A 24 6.228 -2.852 8.219 1.00 0.00 H new ATOM 0 HG23 THR A 24 7.850 -2.149 8.011 1.00 0.00 H new ATOM 390 N LYS A 25 4.796 -4.046 5.249 1.00 0.00 N ATOM 391 CA LYS A 25 3.807 -5.154 5.428 1.00 0.00 C ATOM 392 C LYS A 25 3.779 -6.186 4.296 1.00 0.00 C ATOM 393 O LYS A 25 3.514 -7.344 4.554 1.00 0.00 O ATOM 394 CB LYS A 25 2.393 -4.543 5.551 1.00 0.00 C ATOM 395 CG LYS A 25 2.319 -3.471 6.664 1.00 0.00 C ATOM 396 CD LYS A 25 2.753 -4.025 8.037 1.00 0.00 C ATOM 397 CE LYS A 25 2.580 -2.924 9.098 1.00 0.00 C ATOM 398 NZ LYS A 25 3.428 -1.743 8.762 1.00 0.00 N ATOM 0 H LYS A 25 4.456 -3.296 4.647 1.00 0.00 H new ATOM 0 HA LYS A 25 4.121 -5.687 6.326 1.00 0.00 H new ATOM 0 HB2 LYS A 25 2.107 -4.097 4.599 1.00 0.00 H new ATOM 0 HB3 LYS A 25 1.673 -5.334 5.761 1.00 0.00 H new ATOM 0 HG2 LYS A 25 2.956 -2.628 6.397 1.00 0.00 H new ATOM 0 HG3 LYS A 25 1.300 -3.091 6.733 1.00 0.00 H new ATOM 0 HD2 LYS A 25 2.153 -4.897 8.298 1.00 0.00 H new ATOM 0 HD3 LYS A 25 3.792 -4.352 8.000 1.00 0.00 H new ATOM 0 HE2 LYS A 25 1.533 -2.625 9.154 1.00 0.00 H new ATOM 0 HE3 LYS A 25 2.854 -3.310 10.080 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 3.906 -1.403 9.621 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 4.140 -2.017 8.055 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 2.830 -0.985 8.375 1.00 0.00 H new ATOM 412 N HIS A 26 4.040 -5.755 3.088 1.00 0.00 N ATOM 413 CA HIS A 26 4.017 -6.707 1.929 1.00 0.00 C ATOM 414 C HIS A 26 5.356 -6.876 1.198 1.00 0.00 C ATOM 415 O HIS A 26 5.387 -7.261 0.044 1.00 0.00 O ATOM 416 CB HIS A 26 2.919 -6.190 0.985 1.00 0.00 C ATOM 417 CG HIS A 26 1.636 -6.008 1.809 1.00 0.00 C ATOM 418 ND1 HIS A 26 1.030 -6.951 2.454 1.00 0.00 N ATOM 419 CD2 HIS A 26 0.873 -4.883 2.049 1.00 0.00 C ATOM 420 CE1 HIS A 26 -0.017 -6.474 3.047 1.00 0.00 C ATOM 421 NE2 HIS A 26 -0.149 -5.191 2.816 1.00 0.00 N ATOM 0 H HIS A 26 4.268 -4.789 2.852 1.00 0.00 H new ATOM 0 HA HIS A 26 3.814 -7.712 2.300 1.00 0.00 H new ATOM 0 HB2 HIS A 26 3.219 -5.245 0.532 1.00 0.00 H new ATOM 0 HB3 HIS A 26 2.753 -6.895 0.171 1.00 0.00 H new ATOM 0 HD1 HIS A 26 1.332 -7.925 2.490 1.00 0.00 H new ATOM 0 HD2 HIS A 26 1.084 -3.896 1.664 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -0.694 -7.058 3.653 1.00 0.00 H new ATOM 429 N SER A 27 6.427 -6.584 1.892 1.00 0.00 N ATOM 430 CA SER A 27 7.799 -6.716 1.301 1.00 0.00 C ATOM 431 C SER A 27 8.675 -7.349 2.380 1.00 0.00 C ATOM 432 O SER A 27 9.280 -8.386 2.186 1.00 0.00 O ATOM 433 CB SER A 27 8.329 -5.323 0.907 1.00 0.00 C ATOM 434 OG SER A 27 9.595 -5.570 0.306 1.00 0.00 O ATOM 0 H SER A 27 6.411 -6.255 2.857 1.00 0.00 H new ATOM 0 HA SER A 27 7.796 -7.331 0.401 1.00 0.00 H new ATOM 0 HB2 SER A 27 7.652 -4.825 0.213 1.00 0.00 H new ATOM 0 HB3 SER A 27 8.425 -4.676 1.779 1.00 0.00 H new ATOM 0 HG SER A 27 9.938 -4.741 -0.088 1.00 0.00 H new ATOM 440 N LYS A 28 8.693 -6.664 3.492 1.00 0.00 N ATOM 441 CA LYS A 28 9.482 -7.096 4.688 1.00 0.00 C ATOM 442 C LYS A 28 8.465 -7.255 5.830 1.00 0.00 C ATOM 443 O LYS A 28 8.677 -6.793 6.934 1.00 0.00 O ATOM 444 CB LYS A 28 10.529 -5.997 5.008 1.00 0.00 C ATOM 445 CG LYS A 28 11.285 -5.640 3.715 1.00 0.00 C ATOM 446 CD LYS A 28 12.287 -4.495 3.960 1.00 0.00 C ATOM 447 CE LYS A 28 12.737 -3.985 2.584 1.00 0.00 C ATOM 448 NZ LYS A 28 11.568 -3.376 1.879 1.00 0.00 N ATOM 0 H LYS A 28 8.177 -5.794 3.627 1.00 0.00 H new ATOM 0 HA LYS A 28 10.020 -8.031 4.531 1.00 0.00 H new ATOM 0 HB2 LYS A 28 10.036 -5.113 5.413 1.00 0.00 H new ATOM 0 HB3 LYS A 28 11.226 -6.350 5.768 1.00 0.00 H new ATOM 0 HG2 LYS A 28 11.814 -6.518 3.344 1.00 0.00 H new ATOM 0 HG3 LYS A 28 10.574 -5.347 2.943 1.00 0.00 H new ATOM 0 HD2 LYS A 28 11.823 -3.694 4.535 1.00 0.00 H new ATOM 0 HD3 LYS A 28 13.141 -4.848 4.538 1.00 0.00 H new ATOM 0 HE2 LYS A 28 13.532 -3.248 2.698 1.00 0.00 H new ATOM 0 HE3 LYS A 28 13.145 -4.806 1.994 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 11.363 -3.918 1.015 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 10.737 -3.394 2.504 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 11.789 -2.392 1.626 1.00 0.00 H new ATOM 462 N GLU A 29 7.389 -7.918 5.469 1.00 0.00 N ATOM 463 CA GLU A 29 6.219 -8.231 6.355 1.00 0.00 C ATOM 464 C GLU A 29 6.393 -7.890 7.849 1.00 0.00 C ATOM 465 O GLU A 29 5.710 -7.025 8.364 1.00 0.00 O ATOM 466 CB GLU A 29 5.904 -9.736 6.188 1.00 0.00 C ATOM 467 CG GLU A 29 4.542 -10.050 6.839 1.00 0.00 C ATOM 468 CD GLU A 29 4.333 -11.571 6.928 1.00 0.00 C ATOM 469 OE1 GLU A 29 4.256 -12.181 5.873 1.00 0.00 O ATOM 470 OE2 GLU A 29 4.259 -12.041 8.052 1.00 0.00 O ATOM 0 H GLU A 29 7.271 -8.280 4.523 1.00 0.00 H new ATOM 0 HA GLU A 29 5.401 -7.586 6.034 1.00 0.00 H new ATOM 0 HB2 GLU A 29 5.883 -9.999 5.130 1.00 0.00 H new ATOM 0 HB3 GLU A 29 6.687 -10.336 6.651 1.00 0.00 H new ATOM 0 HG2 GLU A 29 4.497 -9.611 7.836 1.00 0.00 H new ATOM 0 HG3 GLU A 29 3.739 -9.599 6.256 1.00 0.00 H new ATOM 477 N LYS A 30 7.305 -8.583 8.486 1.00 0.00 N ATOM 478 CA LYS A 30 7.591 -8.363 9.940 1.00 0.00 C ATOM 479 C LYS A 30 9.038 -7.880 10.100 1.00 0.00 C ATOM 480 O LYS A 30 9.948 -8.306 9.415 1.00 0.00 O ATOM 481 CB LYS A 30 7.398 -9.689 10.715 1.00 0.00 C ATOM 482 CG LYS A 30 5.944 -10.220 10.612 1.00 0.00 C ATOM 483 CD LYS A 30 4.953 -9.236 11.281 1.00 0.00 C ATOM 484 CE LYS A 30 3.549 -9.867 11.382 1.00 0.00 C ATOM 485 NZ LYS A 30 3.016 -10.194 10.029 1.00 0.00 N ATOM 0 H LYS A 30 7.876 -9.308 8.050 1.00 0.00 H new ATOM 0 HA LYS A 30 6.907 -7.613 10.338 1.00 0.00 H new ATOM 0 HB2 LYS A 30 8.086 -10.439 10.325 1.00 0.00 H new ATOM 0 HB3 LYS A 30 7.654 -9.536 11.763 1.00 0.00 H new ATOM 0 HG2 LYS A 30 5.675 -10.358 9.565 1.00 0.00 H new ATOM 0 HG3 LYS A 30 5.873 -11.197 11.091 1.00 0.00 H new ATOM 0 HD2 LYS A 30 5.311 -8.970 12.276 1.00 0.00 H new ATOM 0 HD3 LYS A 30 4.902 -8.313 10.703 1.00 0.00 H new ATOM 0 HE2 LYS A 30 3.595 -10.772 11.988 1.00 0.00 H new ATOM 0 HE3 LYS A 30 2.872 -9.179 11.888 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 2.033 -10.522 10.113 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 3.047 -9.345 9.429 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 3.595 -10.943 9.599 1.00 0.00 H new TER 499 LYS A 30 HETATM 500 ZN ZN A 31 -1.516 -3.791 3.213 1.00 0.00 ZN