USER MOD reduce.3.24.130724 H: found=0, std=0, add=250, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 250 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 12 SER OG : rot 160:sc= 0.576 USER MOD Set 1.2: A 17 ASN : amide:sc= 0.632 X(o=1.2,f=0.91) USER MOD Set 2.1: A 1 LYS NZ :NH3+ -115:sc= 0.61 (180deg=-1.34) USER MOD Set 2.2: A 3 TYR OH : rot 180:sc= 0.0485 USER MOD Single : A 1 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 4 GLN : amide:sc= -0.154! K(o=-0.15!,f=-1.7) 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 15 SER OG : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ -138:sc= -1.33 (180deg=-3.71!) USER MOD Single : A 24 THR OG1 : rot 89:sc= 0.647 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 SER OG : rot -57:sc= 0.428 USER MOD Single : A 28 LYS NZ :NH3+ -167:sc= -1.54 (180deg=-2.24!) USER MOD Single : A 30 LYS NZ :NH3+ 140:sc= -2.15 (180deg=-4.23!) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -13.259 9.851 -2.806 1.00 0.00 N ATOM 2 CA LYS A 1 -11.908 9.745 -3.424 1.00 0.00 C ATOM 3 C LYS A 1 -10.901 9.214 -2.390 1.00 0.00 C ATOM 4 O LYS A 1 -10.320 9.971 -1.634 1.00 0.00 O ATOM 5 CB LYS A 1 -11.447 11.139 -3.946 1.00 0.00 C ATOM 6 CG LYS A 1 -10.006 11.069 -4.535 1.00 0.00 C ATOM 7 CD LYS A 1 -9.937 10.081 -5.727 1.00 0.00 C ATOM 8 CE LYS A 1 -8.490 9.984 -6.232 1.00 0.00 C ATOM 9 NZ LYS A 1 -7.624 9.384 -5.179 1.00 0.00 N ATOM 0 H1 LYS A 1 -13.935 10.210 -3.510 1.00 0.00 H new ATOM 0 H2 LYS A 1 -13.566 8.913 -2.479 1.00 0.00 H new ATOM 0 H3 LYS A 1 -13.221 10.504 -1.998 1.00 0.00 H new ATOM 0 HA LYS A 1 -11.957 9.052 -4.264 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -12.139 11.491 -4.711 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -11.476 11.863 -3.132 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -9.695 12.061 -4.863 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -9.307 10.756 -3.759 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -10.292 9.098 -5.418 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -10.592 10.418 -6.531 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -8.451 9.377 -7.136 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -8.121 10.975 -6.497 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -6.927 10.087 -4.861 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -8.211 9.089 -4.373 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -7.128 8.556 -5.567 1.00 0.00 H new ATOM 25 N THR A 2 -10.736 7.916 -2.394 1.00 0.00 N ATOM 26 CA THR A 2 -9.786 7.249 -1.446 1.00 0.00 C ATOM 27 C THR A 2 -8.739 6.471 -2.266 1.00 0.00 C ATOM 28 O THR A 2 -8.878 6.309 -3.463 1.00 0.00 O ATOM 29 CB THR A 2 -10.600 6.294 -0.544 1.00 0.00 C ATOM 30 OG1 THR A 2 -11.650 7.095 -0.012 1.00 0.00 O ATOM 31 CG2 THR A 2 -9.816 5.813 0.694 1.00 0.00 C ATOM 0 H THR A 2 -11.225 7.279 -3.022 1.00 0.00 H new ATOM 0 HA THR A 2 -9.269 7.978 -0.821 1.00 0.00 H new ATOM 0 HB THR A 2 -10.897 5.428 -1.135 1.00 0.00 H new ATOM 0 HG1 THR A 2 -12.213 6.548 0.575 1.00 0.00 H new ATOM 0 HG21 THR A 2 -10.443 5.146 1.285 1.00 0.00 H new ATOM 0 HG22 THR A 2 -8.921 5.280 0.373 1.00 0.00 H new ATOM 0 HG23 THR A 2 -9.529 6.673 1.299 1.00 0.00 H new ATOM 39 N TYR A 3 -7.724 6.014 -1.579 1.00 0.00 N ATOM 40 CA TYR A 3 -6.613 5.232 -2.206 1.00 0.00 C ATOM 41 C TYR A 3 -6.644 3.850 -1.544 1.00 0.00 C ATOM 42 O TYR A 3 -6.791 3.760 -0.343 1.00 0.00 O ATOM 43 CB TYR A 3 -5.256 5.918 -1.925 1.00 0.00 C ATOM 44 CG TYR A 3 -5.232 7.339 -2.516 1.00 0.00 C ATOM 45 CD1 TYR A 3 -5.935 8.370 -1.917 1.00 0.00 C ATOM 46 CD2 TYR A 3 -4.510 7.606 -3.661 1.00 0.00 C ATOM 47 CE1 TYR A 3 -5.916 9.640 -2.453 1.00 0.00 C ATOM 48 CE2 TYR A 3 -4.493 8.874 -4.197 1.00 0.00 C ATOM 49 CZ TYR A 3 -5.195 9.898 -3.599 1.00 0.00 C ATOM 50 OH TYR A 3 -5.176 11.163 -4.150 1.00 0.00 O ATOM 0 H TYR A 3 -7.615 6.155 -0.575 1.00 0.00 H new ATOM 0 HA TYR A 3 -6.733 5.164 -3.287 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -5.081 5.963 -0.850 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -4.448 5.326 -2.355 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -6.505 8.177 -1.020 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -3.954 6.814 -4.141 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -6.468 10.435 -1.974 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -3.924 9.068 -5.094 1.00 0.00 H new ATOM 0 HH TYR A 3 -4.616 11.161 -4.954 1.00 0.00 H new ATOM 60 N GLN A 4 -6.495 2.824 -2.344 1.00 0.00 N ATOM 61 CA GLN A 4 -6.518 1.423 -1.815 1.00 0.00 C ATOM 62 C GLN A 4 -5.228 0.635 -2.109 1.00 0.00 C ATOM 63 O GLN A 4 -4.490 0.960 -3.018 1.00 0.00 O ATOM 64 CB GLN A 4 -7.771 0.775 -2.458 1.00 0.00 C ATOM 65 CG GLN A 4 -7.995 -0.688 -2.031 1.00 0.00 C ATOM 66 CD GLN A 4 -8.118 -0.783 -0.509 1.00 0.00 C ATOM 67 OE1 GLN A 4 -8.869 -0.070 0.127 1.00 0.00 O ATOM 68 NE2 GLN A 4 -7.390 -1.665 0.107 1.00 0.00 N ATOM 0 H GLN A 4 -6.357 2.897 -3.352 1.00 0.00 H new ATOM 0 HA GLN A 4 -6.569 1.416 -0.726 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -8.650 1.361 -2.192 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -7.676 0.818 -3.543 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -8.898 -1.077 -2.501 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -7.165 -1.306 -2.375 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -6.758 -2.265 -0.423 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -7.450 -1.757 1.121 1.00 0.00 H new ATOM 77 N CYS A 5 -5.017 -0.386 -1.311 1.00 0.00 N ATOM 78 CA CYS A 5 -3.816 -1.277 -1.452 1.00 0.00 C ATOM 79 C CYS A 5 -4.360 -2.572 -2.063 1.00 0.00 C ATOM 80 O CYS A 5 -5.419 -3.018 -1.669 1.00 0.00 O ATOM 81 CB CYS A 5 -3.194 -1.579 -0.060 1.00 0.00 C ATOM 82 SG CYS A 5 -1.772 -2.701 -0.040 1.00 0.00 S ATOM 0 H CYS A 5 -5.642 -0.646 -0.548 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.038 -0.817 -2.061 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -2.890 -0.634 0.391 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -3.971 -2.001 0.577 1.00 0.00 H new ATOM 87 N GLN A 6 -3.628 -3.134 -2.992 1.00 0.00 N ATOM 88 CA GLN A 6 -4.080 -4.401 -3.653 1.00 0.00 C ATOM 89 C GLN A 6 -3.132 -5.543 -3.284 1.00 0.00 C ATOM 90 O GLN A 6 -2.675 -6.311 -4.110 1.00 0.00 O ATOM 91 CB GLN A 6 -4.107 -4.152 -5.174 1.00 0.00 C ATOM 92 CG GLN A 6 -5.127 -3.030 -5.466 1.00 0.00 C ATOM 93 CD GLN A 6 -5.164 -2.770 -6.974 1.00 0.00 C ATOM 94 OE1 GLN A 6 -5.499 -3.632 -7.762 1.00 0.00 O ATOM 95 NE2 GLN A 6 -4.825 -1.592 -7.418 1.00 0.00 N ATOM 0 H GLN A 6 -2.734 -2.771 -3.323 1.00 0.00 H new ATOM 0 HA GLN A 6 -5.077 -4.688 -3.317 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -3.117 -3.866 -5.529 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -4.384 -5.064 -5.703 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -6.116 -3.318 -5.109 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -4.849 -2.120 -4.934 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -4.542 -0.862 -6.764 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -4.842 -1.400 -8.420 1.00 0.00 H new ATOM 104 N TYR A 7 -2.881 -5.583 -2.005 1.00 0.00 N ATOM 105 CA TYR A 7 -1.989 -6.605 -1.396 1.00 0.00 C ATOM 106 C TYR A 7 -2.647 -7.126 -0.121 1.00 0.00 C ATOM 107 O TYR A 7 -2.852 -8.316 0.019 1.00 0.00 O ATOM 108 CB TYR A 7 -0.636 -5.973 -1.058 1.00 0.00 C ATOM 109 CG TYR A 7 0.111 -5.611 -2.348 1.00 0.00 C ATOM 110 CD1 TYR A 7 0.575 -6.615 -3.179 1.00 0.00 C ATOM 111 CD2 TYR A 7 0.335 -4.295 -2.701 1.00 0.00 C ATOM 112 CE1 TYR A 7 1.246 -6.312 -4.340 1.00 0.00 C ATOM 113 CE2 TYR A 7 1.008 -3.993 -3.866 1.00 0.00 C ATOM 114 CZ TYR A 7 1.469 -4.998 -4.693 1.00 0.00 C ATOM 115 OH TYR A 7 2.144 -4.694 -5.858 1.00 0.00 O ATOM 0 H TYR A 7 -3.274 -4.923 -1.334 1.00 0.00 H new ATOM 0 HA TYR A 7 -1.830 -7.426 -2.095 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -0.784 -5.080 -0.451 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -0.040 -6.666 -0.465 1.00 0.00 H new ATOM 0 HD1 TYR A 7 0.408 -7.648 -2.913 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -0.018 -3.499 -2.062 1.00 0.00 H new ATOM 0 HE1 TYR A 7 1.600 -7.107 -4.979 1.00 0.00 H new ATOM 0 HE2 TYR A 7 1.176 -2.960 -4.134 1.00 0.00 H new ATOM 0 HH TYR A 7 2.212 -3.721 -5.952 1.00 0.00 H new ATOM 125 N CYS A 8 -2.962 -6.211 0.766 1.00 0.00 N ATOM 126 CA CYS A 8 -3.602 -6.582 2.048 1.00 0.00 C ATOM 127 C CYS A 8 -4.958 -5.872 2.189 1.00 0.00 C ATOM 128 O CYS A 8 -5.851 -6.096 1.394 1.00 0.00 O ATOM 129 CB CYS A 8 -2.593 -6.199 3.160 1.00 0.00 C ATOM 130 SG CYS A 8 -2.160 -4.450 3.352 1.00 0.00 S ATOM 0 H CYS A 8 -2.796 -5.212 0.645 1.00 0.00 H new ATOM 0 HA CYS A 8 -3.825 -7.647 2.111 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.995 -6.549 4.111 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.672 -6.753 2.980 1.00 0.00 H new ATOM 135 N GLU A 9 -5.061 -5.037 3.189 1.00 0.00 N ATOM 136 CA GLU A 9 -6.309 -4.264 3.488 1.00 0.00 C ATOM 137 C GLU A 9 -6.103 -2.742 3.498 1.00 0.00 C ATOM 138 O GLU A 9 -6.863 -2.042 2.863 1.00 0.00 O ATOM 139 CB GLU A 9 -6.854 -4.722 4.869 1.00 0.00 C ATOM 140 CG GLU A 9 -7.557 -6.109 4.796 1.00 0.00 C ATOM 141 CD GLU A 9 -6.624 -7.232 4.293 1.00 0.00 C ATOM 142 OE1 GLU A 9 -5.584 -7.409 4.909 1.00 0.00 O ATOM 143 OE2 GLU A 9 -7.005 -7.858 3.316 1.00 0.00 O ATOM 0 H GLU A 9 -4.298 -4.850 3.840 1.00 0.00 H new ATOM 0 HA GLU A 9 -7.019 -4.471 2.687 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -6.032 -4.771 5.583 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -7.558 -3.979 5.244 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -7.933 -6.372 5.785 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -8.421 -6.038 4.135 1.00 0.00 H new ATOM 150 N LEU A 10 -5.101 -2.287 4.212 1.00 0.00 N ATOM 151 CA LEU A 10 -4.763 -0.823 4.330 1.00 0.00 C ATOM 152 C LEU A 10 -5.243 0.101 3.193 1.00 0.00 C ATOM 153 O LEU A 10 -5.033 -0.172 2.026 1.00 0.00 O ATOM 154 CB LEU A 10 -3.215 -0.692 4.478 1.00 0.00 C ATOM 155 CG LEU A 10 -2.777 0.814 4.668 1.00 0.00 C ATOM 156 CD1 LEU A 10 -1.481 0.872 5.501 1.00 0.00 C ATOM 157 CD2 LEU A 10 -2.445 1.481 3.303 1.00 0.00 C ATOM 0 H LEU A 10 -4.475 -2.894 4.742 1.00 0.00 H new ATOM 0 HA LEU A 10 -5.315 -0.474 5.203 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -2.879 -1.280 5.332 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -2.728 -1.105 3.595 1.00 0.00 H new ATOM 0 HG LEU A 10 -3.603 1.332 5.155 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -1.179 1.911 5.632 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -1.655 0.419 6.477 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -0.691 0.327 4.984 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -2.147 2.517 3.467 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -1.629 0.940 2.823 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -3.326 1.454 2.661 1.00 0.00 H new ATOM 169 N ARG A 11 -5.880 1.169 3.604 1.00 0.00 N ATOM 170 CA ARG A 11 -6.414 2.190 2.655 1.00 0.00 C ATOM 171 C ARG A 11 -5.961 3.560 3.188 1.00 0.00 C ATOM 172 O ARG A 11 -5.887 3.755 4.387 1.00 0.00 O ATOM 173 CB ARG A 11 -7.968 2.031 2.607 1.00 0.00 C ATOM 174 CG ARG A 11 -8.667 2.213 3.980 1.00 0.00 C ATOM 175 CD ARG A 11 -9.018 3.690 4.248 1.00 0.00 C ATOM 176 NE ARG A 11 -9.600 3.769 5.623 1.00 0.00 N ATOM 177 CZ ARG A 11 -9.115 4.575 6.533 1.00 0.00 C ATOM 178 NH1 ARG A 11 -7.829 4.805 6.608 1.00 0.00 N ATOM 179 NH2 ARG A 11 -9.959 5.134 7.354 1.00 0.00 N ATOM 0 H ARG A 11 -6.056 1.380 4.586 1.00 0.00 H new ATOM 0 HA ARG A 11 -6.047 2.078 1.635 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -8.375 2.759 1.905 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -8.209 1.042 2.217 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -9.576 1.612 4.009 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -8.016 1.844 4.772 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -8.129 4.316 4.171 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -9.730 4.056 3.508 1.00 0.00 H new ATOM 0 HE ARG A 11 -10.397 3.178 5.858 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -7.191 4.354 5.952 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -7.464 5.435 7.322 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -10.956 4.937 7.273 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -9.622 5.769 8.078 1.00 0.00 H new ATOM 193 N SER A 12 -5.681 4.464 2.283 1.00 0.00 N ATOM 194 CA SER A 12 -5.221 5.846 2.657 1.00 0.00 C ATOM 195 C SER A 12 -6.071 6.898 1.941 1.00 0.00 C ATOM 196 O SER A 12 -6.894 6.565 1.112 1.00 0.00 O ATOM 197 CB SER A 12 -3.743 6.024 2.245 1.00 0.00 C ATOM 198 OG SER A 12 -3.037 4.965 2.875 1.00 0.00 O ATOM 0 H SER A 12 -5.752 4.303 1.278 1.00 0.00 H new ATOM 0 HA SER A 12 -5.326 5.973 3.734 1.00 0.00 H new ATOM 0 HB2 SER A 12 -3.631 5.979 1.162 1.00 0.00 H new ATOM 0 HB3 SER A 12 -3.362 6.994 2.565 1.00 0.00 H new ATOM 0 HG SER A 12 -2.182 4.824 2.417 1.00 0.00 H new ATOM 204 N ALA A 13 -5.845 8.142 2.284 1.00 0.00 N ATOM 205 CA ALA A 13 -6.600 9.276 1.659 1.00 0.00 C ATOM 206 C ALA A 13 -5.579 10.353 1.238 1.00 0.00 C ATOM 207 O ALA A 13 -5.857 11.536 1.309 1.00 0.00 O ATOM 208 CB ALA A 13 -7.591 9.828 2.701 1.00 0.00 C ATOM 0 H ALA A 13 -5.158 8.426 2.982 1.00 0.00 H new ATOM 0 HA ALA A 13 -7.159 8.955 0.780 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -8.152 10.656 2.267 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -8.281 9.039 3.000 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -7.042 10.180 3.574 1.00 0.00 H new ATOM 214 N ASP A 14 -4.422 9.902 0.811 1.00 0.00 N ATOM 215 CA ASP A 14 -3.340 10.843 0.375 1.00 0.00 C ATOM 216 C ASP A 14 -2.721 10.438 -0.972 1.00 0.00 C ATOM 217 O ASP A 14 -2.812 11.168 -1.938 1.00 0.00 O ATOM 218 CB ASP A 14 -2.228 10.874 1.462 1.00 0.00 C ATOM 219 CG ASP A 14 -2.807 11.256 2.838 1.00 0.00 C ATOM 220 OD1 ASP A 14 -3.502 10.418 3.393 1.00 0.00 O ATOM 221 OD2 ASP A 14 -2.523 12.365 3.260 1.00 0.00 O ATOM 0 H ASP A 14 -4.179 8.913 0.746 1.00 0.00 H new ATOM 0 HA ASP A 14 -3.788 11.829 0.247 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -1.749 9.897 1.524 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -1.457 11.590 1.177 1.00 0.00 H new ATOM 226 N SER A 15 -2.122 9.269 -0.934 1.00 0.00 N ATOM 227 CA SER A 15 -1.413 8.581 -2.069 1.00 0.00 C ATOM 228 C SER A 15 -0.013 8.282 -1.515 1.00 0.00 C ATOM 229 O SER A 15 0.404 7.143 -1.474 1.00 0.00 O ATOM 230 CB SER A 15 -1.229 9.476 -3.333 1.00 0.00 C ATOM 231 OG SER A 15 -0.617 8.602 -4.272 1.00 0.00 O ATOM 0 H SER A 15 -2.096 8.715 -0.078 1.00 0.00 H new ATOM 0 HA SER A 15 -1.993 7.714 -2.385 1.00 0.00 H new ATOM 0 HB2 SER A 15 -2.183 9.854 -3.699 1.00 0.00 H new ATOM 0 HB3 SER A 15 -0.602 10.343 -3.123 1.00 0.00 H new ATOM 0 HG SER A 15 -0.461 9.082 -5.112 1.00 0.00 H new ATOM 237 N SER A 16 0.667 9.332 -1.110 1.00 0.00 N ATOM 238 CA SER A 16 2.051 9.224 -0.535 1.00 0.00 C ATOM 239 C SER A 16 2.121 8.071 0.478 1.00 0.00 C ATOM 240 O SER A 16 2.905 7.152 0.337 1.00 0.00 O ATOM 241 CB SER A 16 2.415 10.551 0.164 1.00 0.00 C ATOM 242 OG SER A 16 2.281 11.539 -0.848 1.00 0.00 O ATOM 0 H SER A 16 0.310 10.286 -1.156 1.00 0.00 H new ATOM 0 HA SER A 16 2.757 9.024 -1.341 1.00 0.00 H new ATOM 0 HB2 SER A 16 1.750 10.752 1.004 1.00 0.00 H new ATOM 0 HB3 SER A 16 3.430 10.525 0.560 1.00 0.00 H new ATOM 0 HG SER A 16 2.496 12.420 -0.476 1.00 0.00 H new ATOM 248 N ASN A 17 1.274 8.179 1.475 1.00 0.00 N ATOM 249 CA ASN A 17 1.186 7.155 2.562 1.00 0.00 C ATOM 250 C ASN A 17 1.148 5.740 1.959 1.00 0.00 C ATOM 251 O ASN A 17 2.011 4.927 2.218 1.00 0.00 O ATOM 252 CB ASN A 17 -0.093 7.427 3.391 1.00 0.00 C ATOM 253 CG ASN A 17 -0.051 6.593 4.678 1.00 0.00 C ATOM 254 OD1 ASN A 17 0.778 6.806 5.539 1.00 0.00 O ATOM 255 ND2 ASN A 17 -0.915 5.633 4.856 1.00 0.00 N ATOM 0 H ASN A 17 0.623 8.957 1.581 1.00 0.00 H new ATOM 0 HA ASN A 17 2.062 7.221 3.207 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -0.164 8.487 3.633 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -0.979 7.173 2.808 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -0.888 5.074 5.709 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -1.618 5.441 4.142 1.00 0.00 H new ATOM 262 N LEU A 18 0.137 5.494 1.163 1.00 0.00 N ATOM 263 CA LEU A 18 -0.039 4.164 0.497 1.00 0.00 C ATOM 264 C LEU A 18 1.248 3.728 -0.224 1.00 0.00 C ATOM 265 O LEU A 18 1.726 2.634 -0.002 1.00 0.00 O ATOM 266 CB LEU A 18 -1.271 4.331 -0.453 1.00 0.00 C ATOM 267 CG LEU A 18 -1.659 3.077 -1.304 1.00 0.00 C ATOM 268 CD1 LEU A 18 -0.705 2.882 -2.501 1.00 0.00 C ATOM 269 CD2 LEU A 18 -1.679 1.795 -0.440 1.00 0.00 C ATOM 0 H LEU A 18 -0.590 6.174 0.942 1.00 0.00 H new ATOM 0 HA LEU A 18 -0.227 3.361 1.210 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -2.133 4.616 0.150 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -1.070 5.158 -1.133 1.00 0.00 H new ATOM 0 HG LEU A 18 -2.663 3.258 -1.689 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -1.007 2.001 -3.067 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -0.746 3.760 -3.146 1.00 0.00 H new ATOM 0 HD13 LEU A 18 0.313 2.747 -2.136 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -1.952 0.942 -1.061 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -0.691 1.630 -0.011 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -2.408 1.908 0.362 1.00 0.00 H new ATOM 281 N LYS A 19 1.771 4.581 -1.071 1.00 0.00 N ATOM 282 CA LYS A 19 3.028 4.257 -1.822 1.00 0.00 C ATOM 283 C LYS A 19 4.093 3.702 -0.855 1.00 0.00 C ATOM 284 O LYS A 19 4.607 2.616 -1.043 1.00 0.00 O ATOM 285 CB LYS A 19 3.519 5.551 -2.512 1.00 0.00 C ATOM 286 CG LYS A 19 4.831 5.277 -3.292 1.00 0.00 C ATOM 287 CD LYS A 19 5.153 6.457 -4.236 1.00 0.00 C ATOM 288 CE LYS A 19 5.407 7.759 -3.445 1.00 0.00 C ATOM 289 NZ LYS A 19 5.669 8.876 -4.395 1.00 0.00 N ATOM 0 H LYS A 19 1.377 5.499 -1.277 1.00 0.00 H new ATOM 0 HA LYS A 19 2.840 3.492 -2.575 1.00 0.00 H new ATOM 0 HB2 LYS A 19 2.753 5.922 -3.193 1.00 0.00 H new ATOM 0 HB3 LYS A 19 3.686 6.328 -1.767 1.00 0.00 H new ATOM 0 HG2 LYS A 19 5.653 5.128 -2.592 1.00 0.00 H new ATOM 0 HG3 LYS A 19 4.733 4.358 -3.869 1.00 0.00 H new ATOM 0 HD2 LYS A 19 6.031 6.216 -4.835 1.00 0.00 H new ATOM 0 HD3 LYS A 19 4.325 6.606 -4.929 1.00 0.00 H new ATOM 0 HE2 LYS A 19 4.544 7.993 -2.822 1.00 0.00 H new ATOM 0 HE3 LYS A 19 6.258 7.630 -2.776 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 5.840 9.752 -3.862 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 6.505 8.653 -4.971 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 4.845 9.004 -5.016 1.00 0.00 H new ATOM 303 N THR A 20 4.373 4.489 0.155 1.00 0.00 N ATOM 304 CA THR A 20 5.381 4.109 1.196 1.00 0.00 C ATOM 305 C THR A 20 5.002 2.767 1.829 1.00 0.00 C ATOM 306 O THR A 20 5.853 1.910 1.969 1.00 0.00 O ATOM 307 CB THR A 20 5.430 5.228 2.259 1.00 0.00 C ATOM 308 OG1 THR A 20 5.747 6.394 1.507 1.00 0.00 O ATOM 309 CG2 THR A 20 6.631 5.039 3.212 1.00 0.00 C ATOM 0 H THR A 20 3.936 5.398 0.305 1.00 0.00 H new ATOM 0 HA THR A 20 6.367 3.996 0.745 1.00 0.00 H new ATOM 0 HB THR A 20 4.504 5.255 2.833 1.00 0.00 H new ATOM 0 HG1 THR A 20 5.798 7.167 2.108 1.00 0.00 H new ATOM 0 HG21 THR A 20 6.640 5.841 3.950 1.00 0.00 H new ATOM 0 HG22 THR A 20 6.544 4.079 3.721 1.00 0.00 H new ATOM 0 HG23 THR A 20 7.558 5.063 2.639 1.00 0.00 H new ATOM 317 N HIS A 21 3.755 2.623 2.204 1.00 0.00 N ATOM 318 CA HIS A 21 3.286 1.346 2.821 1.00 0.00 C ATOM 319 C HIS A 21 3.717 0.153 1.938 1.00 0.00 C ATOM 320 O HIS A 21 4.414 -0.734 2.384 1.00 0.00 O ATOM 321 CB HIS A 21 1.742 1.413 2.958 1.00 0.00 C ATOM 322 CG HIS A 21 1.184 0.004 3.139 1.00 0.00 C ATOM 323 ND1 HIS A 21 1.317 -0.737 4.191 1.00 0.00 N ATOM 324 CD2 HIS A 21 0.458 -0.767 2.253 1.00 0.00 C ATOM 325 CE1 HIS A 21 0.730 -1.875 3.993 1.00 0.00 C ATOM 326 NE2 HIS A 21 0.188 -1.927 2.801 1.00 0.00 N ATOM 0 H HIS A 21 3.037 3.341 2.108 1.00 0.00 H new ATOM 0 HA HIS A 21 3.729 1.207 3.807 1.00 0.00 H new ATOM 0 HB2 HIS A 21 1.469 2.036 3.810 1.00 0.00 H new ATOM 0 HB3 HIS A 21 1.308 1.876 2.072 1.00 0.00 H new ATOM 0 HD1 HIS A 21 1.808 -0.467 5.044 1.00 0.00 H new ATOM 0 HD2 HIS A 21 0.159 -0.462 1.261 1.00 0.00 H new ATOM 0 HE1 HIS A 21 0.692 -2.676 4.716 1.00 0.00 H new ATOM 334 N ILE A 22 3.281 0.188 0.703 1.00 0.00 N ATOM 335 CA ILE A 22 3.608 -0.893 -0.275 1.00 0.00 C ATOM 336 C ILE A 22 5.106 -1.180 -0.426 1.00 0.00 C ATOM 337 O ILE A 22 5.529 -2.288 -0.168 1.00 0.00 O ATOM 338 CB ILE A 22 3.016 -0.517 -1.673 1.00 0.00 C ATOM 339 CG1 ILE A 22 1.467 -0.432 -1.546 1.00 0.00 C ATOM 340 CG2 ILE A 22 3.407 -1.613 -2.716 1.00 0.00 C ATOM 341 CD1 ILE A 22 0.811 -0.071 -2.892 1.00 0.00 C ATOM 0 H ILE A 22 2.700 0.937 0.325 1.00 0.00 H new ATOM 0 HA ILE A 22 3.162 -1.805 0.122 1.00 0.00 H new ATOM 0 HB ILE A 22 3.412 0.442 -2.006 1.00 0.00 H new ATOM 0 HG12 ILE A 22 1.077 -1.387 -1.194 1.00 0.00 H new ATOM 0 HG13 ILE A 22 1.202 0.316 -0.798 1.00 0.00 H new ATOM 0 HG21 ILE A 22 2.995 -1.351 -3.691 1.00 0.00 H new ATOM 0 HG22 ILE A 22 4.493 -1.677 -2.787 1.00 0.00 H new ATOM 0 HG23 ILE A 22 3.007 -2.576 -2.399 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -0.271 -0.020 -2.768 1.00 0.00 H new ATOM 0 HD12 ILE A 22 1.183 0.896 -3.230 1.00 0.00 H new ATOM 0 HD13 ILE A 22 1.055 -0.833 -3.632 1.00 0.00 H new ATOM 353 N LYS A 23 5.870 -0.198 -0.837 1.00 0.00 N ATOM 354 CA LYS A 23 7.341 -0.425 -1.012 1.00 0.00 C ATOM 355 C LYS A 23 8.020 -1.024 0.230 1.00 0.00 C ATOM 356 O LYS A 23 9.064 -1.634 0.114 1.00 0.00 O ATOM 357 CB LYS A 23 8.033 0.914 -1.385 1.00 0.00 C ATOM 358 CG LYS A 23 8.013 1.923 -0.226 1.00 0.00 C ATOM 359 CD LYS A 23 8.887 3.170 -0.546 1.00 0.00 C ATOM 360 CE LYS A 23 8.216 4.133 -1.560 1.00 0.00 C ATOM 361 NZ LYS A 23 8.132 3.543 -2.927 1.00 0.00 N ATOM 0 H LYS A 23 5.544 0.743 -1.057 1.00 0.00 H new ATOM 0 HA LYS A 23 7.451 -1.156 -1.813 1.00 0.00 H new ATOM 0 HB2 LYS A 23 9.065 0.718 -1.676 1.00 0.00 H new ATOM 0 HB3 LYS A 23 7.535 1.349 -2.251 1.00 0.00 H new ATOM 0 HG2 LYS A 23 6.987 2.236 -0.031 1.00 0.00 H new ATOM 0 HG3 LYS A 23 8.378 1.444 0.682 1.00 0.00 H new ATOM 0 HD2 LYS A 23 9.093 3.710 0.378 1.00 0.00 H new ATOM 0 HD3 LYS A 23 9.847 2.842 -0.945 1.00 0.00 H new ATOM 0 HE2 LYS A 23 7.214 4.383 -1.212 1.00 0.00 H new ATOM 0 HE3 LYS A 23 8.781 5.064 -1.602 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 8.375 4.267 -3.633 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 8.797 2.747 -3.003 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 7.164 3.203 -3.099 1.00 0.00 H new ATOM 375 N THR A 24 7.411 -0.832 1.376 1.00 0.00 N ATOM 376 CA THR A 24 8.001 -1.378 2.642 1.00 0.00 C ATOM 377 C THR A 24 7.483 -2.730 3.145 1.00 0.00 C ATOM 378 O THR A 24 8.279 -3.568 3.524 1.00 0.00 O ATOM 379 CB THR A 24 7.798 -0.333 3.757 1.00 0.00 C ATOM 380 OG1 THR A 24 8.292 0.873 3.193 1.00 0.00 O ATOM 381 CG2 THR A 24 8.752 -0.605 4.936 1.00 0.00 C ATOM 0 H THR A 24 6.534 -0.323 1.490 1.00 0.00 H new ATOM 0 HA THR A 24 9.044 -1.571 2.392 1.00 0.00 H new ATOM 0 HB THR A 24 6.761 -0.328 4.092 1.00 0.00 H new ATOM 0 HG1 THR A 24 7.568 1.334 2.721 1.00 0.00 H new ATOM 0 HG21 THR A 24 8.593 0.143 5.713 1.00 0.00 H new ATOM 0 HG22 THR A 24 8.555 -1.597 5.342 1.00 0.00 H new ATOM 0 HG23 THR A 24 9.784 -0.554 4.588 1.00 0.00 H new ATOM 389 N LYS A 25 6.195 -2.917 3.140 1.00 0.00 N ATOM 390 CA LYS A 25 5.613 -4.214 3.628 1.00 0.00 C ATOM 391 C LYS A 25 5.282 -5.221 2.519 1.00 0.00 C ATOM 392 O LYS A 25 4.933 -6.346 2.826 1.00 0.00 O ATOM 393 CB LYS A 25 4.318 -3.930 4.428 1.00 0.00 C ATOM 394 CG LYS A 25 4.614 -2.939 5.591 1.00 0.00 C ATOM 395 CD LYS A 25 3.496 -2.993 6.666 1.00 0.00 C ATOM 396 CE LYS A 25 3.622 -4.299 7.491 1.00 0.00 C ATOM 397 NZ LYS A 25 2.597 -4.332 8.571 1.00 0.00 N ATOM 0 H LYS A 25 5.511 -2.231 2.820 1.00 0.00 H new ATOM 0 HA LYS A 25 6.387 -4.668 4.246 1.00 0.00 H new ATOM 0 HB2 LYS A 25 3.558 -3.512 3.768 1.00 0.00 H new ATOM 0 HB3 LYS A 25 3.916 -4.861 4.827 1.00 0.00 H new ATOM 0 HG2 LYS A 25 5.574 -3.184 6.047 1.00 0.00 H new ATOM 0 HG3 LYS A 25 4.697 -1.926 5.198 1.00 0.00 H new ATOM 0 HD2 LYS A 25 3.570 -2.128 7.325 1.00 0.00 H new ATOM 0 HD3 LYS A 25 2.517 -2.947 6.188 1.00 0.00 H new ATOM 0 HE2 LYS A 25 3.499 -5.163 6.838 1.00 0.00 H new ATOM 0 HE3 LYS A 25 4.619 -4.367 7.925 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 2.694 -5.213 9.115 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 2.733 -3.518 9.204 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 1.647 -4.288 8.150 1.00 0.00 H new ATOM 411 N HIS A 26 5.392 -4.819 1.279 1.00 0.00 N ATOM 412 CA HIS A 26 5.082 -5.755 0.147 1.00 0.00 C ATOM 413 C HIS A 26 6.277 -5.900 -0.787 1.00 0.00 C ATOM 414 O HIS A 26 6.654 -7.002 -1.138 1.00 0.00 O ATOM 415 CB HIS A 26 3.867 -5.221 -0.643 1.00 0.00 C ATOM 416 CG HIS A 26 2.644 -5.193 0.276 1.00 0.00 C ATOM 417 ND1 HIS A 26 2.279 -6.161 1.054 1.00 0.00 N ATOM 418 CD2 HIS A 26 1.693 -4.209 0.483 1.00 0.00 C ATOM 419 CE1 HIS A 26 1.204 -5.828 1.694 1.00 0.00 C ATOM 420 NE2 HIS A 26 0.809 -4.624 1.366 1.00 0.00 N ATOM 0 H HIS A 26 5.683 -3.883 0.997 1.00 0.00 H new ATOM 0 HA HIS A 26 4.853 -6.736 0.563 1.00 0.00 H new ATOM 0 HB2 HIS A 26 4.075 -4.220 -1.022 1.00 0.00 H new ATOM 0 HB3 HIS A 26 3.673 -5.855 -1.508 1.00 0.00 H new ATOM 0 HD1 HIS A 26 2.765 -7.053 1.149 1.00 0.00 H new ATOM 0 HD2 HIS A 26 1.678 -3.246 -0.006 1.00 0.00 H new ATOM 0 HE1 HIS A 26 0.698 -6.462 2.407 1.00 0.00 H new ATOM 428 N SER A 27 6.834 -4.776 -1.156 1.00 0.00 N ATOM 429 CA SER A 27 8.016 -4.768 -2.070 1.00 0.00 C ATOM 430 C SER A 27 9.235 -4.289 -1.268 1.00 0.00 C ATOM 431 O SER A 27 9.987 -3.428 -1.687 1.00 0.00 O ATOM 432 CB SER A 27 7.696 -3.823 -3.246 1.00 0.00 C ATOM 433 OG SER A 27 8.821 -3.938 -4.107 1.00 0.00 O ATOM 0 H SER A 27 6.517 -3.853 -0.860 1.00 0.00 H new ATOM 0 HA SER A 27 8.237 -5.758 -2.470 1.00 0.00 H new ATOM 0 HB2 SER A 27 6.776 -4.116 -3.752 1.00 0.00 H new ATOM 0 HB3 SER A 27 7.559 -2.797 -2.905 1.00 0.00 H new ATOM 0 HG SER A 27 9.636 -3.709 -3.613 1.00 0.00 H new ATOM 439 N LYS A 28 9.374 -4.895 -0.114 1.00 0.00 N ATOM 440 CA LYS A 28 10.499 -4.584 0.823 1.00 0.00 C ATOM 441 C LYS A 28 11.871 -4.674 0.136 1.00 0.00 C ATOM 442 O LYS A 28 12.007 -5.291 -0.904 1.00 0.00 O ATOM 443 CB LYS A 28 10.451 -5.575 2.004 1.00 0.00 C ATOM 444 CG LYS A 28 10.420 -7.036 1.462 1.00 0.00 C ATOM 445 CD LYS A 28 10.500 -8.053 2.625 1.00 0.00 C ATOM 446 CE LYS A 28 11.893 -8.008 3.275 1.00 0.00 C ATOM 447 NZ LYS A 28 12.940 -8.357 2.272 1.00 0.00 N ATOM 0 H LYS A 28 8.735 -5.613 0.227 1.00 0.00 H new ATOM 0 HA LYS A 28 10.375 -3.558 1.170 1.00 0.00 H new ATOM 0 HB2 LYS A 28 11.320 -5.433 2.646 1.00 0.00 H new ATOM 0 HB3 LYS A 28 9.569 -5.385 2.615 1.00 0.00 H new ATOM 0 HG2 LYS A 28 9.505 -7.199 0.893 1.00 0.00 H new ATOM 0 HG3 LYS A 28 11.253 -7.193 0.777 1.00 0.00 H new ATOM 0 HD2 LYS A 28 9.736 -7.827 3.369 1.00 0.00 H new ATOM 0 HD3 LYS A 28 10.296 -9.057 2.254 1.00 0.00 H new ATOM 0 HE2 LYS A 28 12.082 -7.013 3.678 1.00 0.00 H new ATOM 0 HE3 LYS A 28 11.934 -8.705 4.112 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 13.841 -8.539 2.759 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 12.650 -9.208 1.750 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 13.060 -7.567 1.606 1.00 0.00 H new ATOM 461 N GLU A 29 12.842 -4.050 0.748 1.00 0.00 N ATOM 462 CA GLU A 29 14.229 -4.055 0.196 1.00 0.00 C ATOM 463 C GLU A 29 15.189 -4.418 1.341 1.00 0.00 C ATOM 464 O GLU A 29 16.093 -3.674 1.670 1.00 0.00 O ATOM 465 CB GLU A 29 14.534 -2.640 -0.388 1.00 0.00 C ATOM 466 CG GLU A 29 13.448 -2.217 -1.428 1.00 0.00 C ATOM 467 CD GLU A 29 13.326 -3.162 -2.652 1.00 0.00 C ATOM 468 OE1 GLU A 29 14.212 -3.975 -2.865 1.00 0.00 O ATOM 469 OE2 GLU A 29 12.320 -3.008 -3.328 1.00 0.00 O ATOM 0 H GLU A 29 12.732 -3.530 1.619 1.00 0.00 H new ATOM 0 HA GLU A 29 14.347 -4.784 -0.605 1.00 0.00 H new ATOM 0 HB2 GLU A 29 14.572 -1.910 0.420 1.00 0.00 H new ATOM 0 HB3 GLU A 29 15.515 -2.642 -0.862 1.00 0.00 H new ATOM 0 HG2 GLU A 29 12.482 -2.167 -0.926 1.00 0.00 H new ATOM 0 HG3 GLU A 29 13.675 -1.212 -1.783 1.00 0.00 H new ATOM 476 N LYS A 30 14.944 -5.573 1.913 1.00 0.00 N ATOM 477 CA LYS A 30 15.783 -6.078 3.047 1.00 0.00 C ATOM 478 C LYS A 30 16.512 -7.347 2.588 1.00 0.00 C ATOM 479 O LYS A 30 15.984 -8.179 1.876 1.00 0.00 O ATOM 480 CB LYS A 30 14.864 -6.390 4.248 1.00 0.00 C ATOM 481 CG LYS A 30 15.706 -6.684 5.516 1.00 0.00 C ATOM 482 CD LYS A 30 14.836 -7.263 6.670 1.00 0.00 C ATOM 483 CE LYS A 30 13.717 -6.294 7.129 1.00 0.00 C ATOM 484 NZ LYS A 30 12.603 -6.246 6.139 1.00 0.00 N ATOM 0 H LYS A 30 14.186 -6.197 1.637 1.00 0.00 H new ATOM 0 HA LYS A 30 16.517 -5.330 3.348 1.00 0.00 H new ATOM 0 HB2 LYS A 30 14.200 -5.546 4.433 1.00 0.00 H new ATOM 0 HB3 LYS A 30 14.233 -7.248 4.017 1.00 0.00 H new ATOM 0 HG2 LYS A 30 16.499 -7.390 5.270 1.00 0.00 H new ATOM 0 HG3 LYS A 30 16.190 -5.767 5.851 1.00 0.00 H new ATOM 0 HD2 LYS A 30 14.386 -8.200 6.343 1.00 0.00 H new ATOM 0 HD3 LYS A 30 15.478 -7.497 7.519 1.00 0.00 H new ATOM 0 HE2 LYS A 30 13.332 -6.612 8.098 1.00 0.00 H new ATOM 0 HE3 LYS A 30 14.131 -5.295 7.263 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 11.693 -6.214 6.642 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 12.701 -5.397 5.547 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 12.637 -7.094 5.537 1.00 0.00 H new TER 498 LYS A 30 HETATM 499 ZN ZN A 31 -0.715 -3.437 1.877 1.00 0.00 ZN