USER MOD reduce.3.24.130724 H: found=0, std=0, add=250, rem=0, adj=14 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 24 THR OG1 : rot -175:sc= -0.0117 USER MOD Set 1.2: A 25 LYS NZ :NH3+ -129:sc= 0.0284 (180deg=-0.128) USER MOD Set 2.1: A 16 SER OG : rot 180:sc= 0.267 USER MOD Set 2.2: A 17 ASN : amide:sc= 0.269 X(o=0.54,f=0.57) USER MOD Single : A 1 LYS N :NH3+ -117:sc= 0.0262 (180deg=-0.0484) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 GLN : amide:sc= -0.0256 K(o=-0.026,f=-4.1!) USER MOD Single : A 6 GLN : amide:sc= -0.711 K(o=-0.71,f=-2.2!) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 122:sc= 0.269 USER MOD Single : A 15 SER OG : rot -64:sc= 0.0747 USER MOD Single : A 19 LYS NZ :NH3+ -107:sc=-0.00502 (180deg=-2.89!) USER MOD Single : A 20 THR OG1 : rot 170:sc= -0.313 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0767) USER MOD Single : A 30 LYS NZ :NH3+ 152:sc= 0.733 (180deg=0.3) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -9.998 8.156 -8.624 1.00 0.00 N ATOM 2 CA LYS A 1 -9.108 7.163 -7.955 1.00 0.00 C ATOM 3 C LYS A 1 -9.157 7.274 -6.423 1.00 0.00 C ATOM 4 O LYS A 1 -9.538 8.287 -5.868 1.00 0.00 O ATOM 5 CB LYS A 1 -7.636 7.368 -8.380 1.00 0.00 C ATOM 6 CG LYS A 1 -7.409 7.017 -9.864 1.00 0.00 C ATOM 7 CD LYS A 1 -5.927 7.317 -10.200 1.00 0.00 C ATOM 8 CE LYS A 1 -5.593 6.869 -11.634 1.00 0.00 C ATOM 9 NZ LYS A 1 -4.177 7.219 -11.947 1.00 0.00 N ATOM 0 H1 LYS A 1 -10.738 7.656 -9.157 1.00 0.00 H new ATOM 0 H2 LYS A 1 -10.440 8.765 -7.906 1.00 0.00 H new ATOM 0 H3 LYS A 1 -9.437 8.741 -9.276 1.00 0.00 H new ATOM 0 HA LYS A 1 -9.473 6.183 -8.263 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -7.349 8.405 -8.205 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -6.989 6.749 -7.758 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -7.637 5.967 -10.047 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -8.071 7.603 -10.501 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -5.733 8.384 -10.093 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -5.277 6.802 -9.492 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -5.744 5.794 -11.735 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -6.264 7.353 -12.343 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -3.951 6.917 -12.916 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -4.048 8.248 -11.866 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -3.544 6.737 -11.277 1.00 0.00 H new ATOM 25 N THR A 2 -8.754 6.192 -5.806 1.00 0.00 N ATOM 26 CA THR A 2 -8.707 6.073 -4.313 1.00 0.00 C ATOM 27 C THR A 2 -7.296 5.565 -3.998 1.00 0.00 C ATOM 28 O THR A 2 -6.530 5.263 -4.894 1.00 0.00 O ATOM 29 CB THR A 2 -9.774 5.057 -3.823 1.00 0.00 C ATOM 30 OG1 THR A 2 -11.013 5.625 -4.231 1.00 0.00 O ATOM 31 CG2 THR A 2 -9.860 4.964 -2.265 1.00 0.00 C ATOM 0 H THR A 2 -8.443 5.353 -6.295 1.00 0.00 H new ATOM 0 HA THR A 2 -8.918 7.020 -3.816 1.00 0.00 H new ATOM 0 HB THR A 2 -9.537 4.068 -4.215 1.00 0.00 H new ATOM 0 HG1 THR A 2 -11.748 5.037 -3.958 1.00 0.00 H new ATOM 0 HG21 THR A 2 -10.623 4.238 -1.985 1.00 0.00 H new ATOM 0 HG22 THR A 2 -8.896 4.649 -1.866 1.00 0.00 H new ATOM 0 HG23 THR A 2 -10.121 5.940 -1.856 1.00 0.00 H new ATOM 39 N TYR A 3 -6.993 5.487 -2.732 1.00 0.00 N ATOM 40 CA TYR A 3 -5.655 5.006 -2.292 1.00 0.00 C ATOM 41 C TYR A 3 -5.861 3.808 -1.364 1.00 0.00 C ATOM 42 O TYR A 3 -5.748 3.906 -0.163 1.00 0.00 O ATOM 43 CB TYR A 3 -4.946 6.205 -1.607 1.00 0.00 C ATOM 44 CG TYR A 3 -4.887 7.325 -2.655 1.00 0.00 C ATOM 45 CD1 TYR A 3 -3.975 7.260 -3.688 1.00 0.00 C ATOM 46 CD2 TYR A 3 -5.760 8.394 -2.603 1.00 0.00 C ATOM 47 CE1 TYR A 3 -3.938 8.245 -4.649 1.00 0.00 C ATOM 48 CE2 TYR A 3 -5.721 9.381 -3.564 1.00 0.00 C ATOM 49 CZ TYR A 3 -4.810 9.312 -4.596 1.00 0.00 C ATOM 50 OH TYR A 3 -4.767 10.297 -5.561 1.00 0.00 O ATOM 0 H TYR A 3 -7.626 5.740 -1.973 1.00 0.00 H new ATOM 0 HA TYR A 3 -5.025 4.665 -3.114 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -5.495 6.528 -0.723 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -3.945 5.928 -1.277 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -3.285 6.431 -3.743 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -6.481 8.457 -1.801 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -3.219 8.181 -5.452 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -6.408 10.213 -3.508 1.00 0.00 H new ATOM 0 HH TYR A 3 -5.452 10.972 -5.370 1.00 0.00 H new ATOM 60 N GLN A 4 -6.170 2.701 -1.989 1.00 0.00 N ATOM 61 CA GLN A 4 -6.417 1.405 -1.276 1.00 0.00 C ATOM 62 C GLN A 4 -5.230 0.509 -1.692 1.00 0.00 C ATOM 63 O GLN A 4 -4.549 0.812 -2.653 1.00 0.00 O ATOM 64 CB GLN A 4 -7.781 0.863 -1.786 1.00 0.00 C ATOM 65 CG GLN A 4 -8.604 0.027 -0.761 1.00 0.00 C ATOM 66 CD GLN A 4 -7.938 -1.276 -0.305 1.00 0.00 C ATOM 67 OE1 GLN A 4 -7.179 -1.310 0.642 1.00 0.00 O ATOM 68 NE2 GLN A 4 -8.201 -2.372 -0.961 1.00 0.00 N ATOM 0 H GLN A 4 -6.265 2.638 -3.003 1.00 0.00 H new ATOM 0 HA GLN A 4 -6.473 1.471 -0.189 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -8.389 1.708 -2.108 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -7.599 0.247 -2.667 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -8.798 0.644 0.116 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -9.571 -0.212 -1.203 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -8.838 -2.349 -1.757 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -7.770 -3.252 -0.678 1.00 0.00 H new ATOM 77 N CYS A 5 -5.007 -0.562 -0.974 1.00 0.00 N ATOM 78 CA CYS A 5 -3.879 -1.484 -1.314 1.00 0.00 C ATOM 79 C CYS A 5 -4.490 -2.709 -2.007 1.00 0.00 C ATOM 80 O CYS A 5 -5.640 -3.026 -1.771 1.00 0.00 O ATOM 81 CB CYS A 5 -3.166 -1.904 -0.023 1.00 0.00 C ATOM 82 SG CYS A 5 -1.773 -3.041 -0.228 1.00 0.00 S ATOM 0 H CYS A 5 -5.560 -0.840 -0.163 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.152 -1.002 -1.967 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -2.807 -1.006 0.480 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -3.897 -2.370 0.638 1.00 0.00 H new ATOM 87 N GLN A 6 -3.708 -3.360 -2.834 1.00 0.00 N ATOM 88 CA GLN A 6 -4.213 -4.570 -3.565 1.00 0.00 C ATOM 89 C GLN A 6 -3.353 -5.787 -3.187 1.00 0.00 C ATOM 90 O GLN A 6 -3.080 -6.661 -3.989 1.00 0.00 O ATOM 91 CB GLN A 6 -4.146 -4.236 -5.084 1.00 0.00 C ATOM 92 CG GLN A 6 -4.922 -5.247 -5.974 1.00 0.00 C ATOM 93 CD GLN A 6 -6.430 -5.214 -5.671 1.00 0.00 C ATOM 94 OE1 GLN A 6 -6.887 -5.661 -4.638 1.00 0.00 O ATOM 95 NE2 GLN A 6 -7.236 -4.688 -6.551 1.00 0.00 N ATOM 0 H GLN A 6 -2.741 -3.107 -3.036 1.00 0.00 H new ATOM 0 HA GLN A 6 -5.240 -4.820 -3.299 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -4.549 -3.236 -5.247 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -3.102 -4.214 -5.398 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -4.755 -5.013 -7.025 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -4.537 -6.253 -5.806 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -6.863 -4.310 -7.422 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -8.239 -4.655 -6.368 1.00 0.00 H new ATOM 104 N TYR A 7 -2.955 -5.785 -1.940 1.00 0.00 N ATOM 105 CA TYR A 7 -2.113 -6.879 -1.369 1.00 0.00 C ATOM 106 C TYR A 7 -2.749 -7.313 -0.048 1.00 0.00 C ATOM 107 O TYR A 7 -2.999 -8.485 0.158 1.00 0.00 O ATOM 108 CB TYR A 7 -0.679 -6.342 -1.166 1.00 0.00 C ATOM 109 CG TYR A 7 -0.064 -6.051 -2.548 1.00 0.00 C ATOM 110 CD1 TYR A 7 0.061 -7.071 -3.478 1.00 0.00 C ATOM 111 CD2 TYR A 7 0.370 -4.784 -2.892 1.00 0.00 C ATOM 112 CE1 TYR A 7 0.605 -6.828 -4.719 1.00 0.00 C ATOM 113 CE2 TYR A 7 0.915 -4.545 -4.138 1.00 0.00 C ATOM 114 CZ TYR A 7 1.035 -5.564 -5.059 1.00 0.00 C ATOM 115 OH TYR A 7 1.582 -5.320 -6.303 1.00 0.00 O ATOM 0 H TYR A 7 -3.187 -5.047 -1.275 1.00 0.00 H new ATOM 0 HA TYR A 7 -2.058 -7.741 -2.033 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -0.696 -5.435 -0.561 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -0.074 -7.072 -0.629 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -0.272 -8.067 -3.226 1.00 0.00 H new ATOM 0 HD2 TYR A 7 0.282 -3.976 -2.181 1.00 0.00 H new ATOM 0 HE1 TYR A 7 0.695 -7.634 -5.432 1.00 0.00 H new ATOM 0 HE2 TYR A 7 1.250 -3.551 -4.393 1.00 0.00 H new ATOM 0 HH TYR A 7 1.829 -4.374 -6.372 1.00 0.00 H new ATOM 125 N CYS A 8 -2.994 -6.349 0.805 1.00 0.00 N ATOM 126 CA CYS A 8 -3.615 -6.622 2.125 1.00 0.00 C ATOM 127 C CYS A 8 -4.915 -5.801 2.088 1.00 0.00 C ATOM 128 O CYS A 8 -5.765 -6.072 1.263 1.00 0.00 O ATOM 129 CB CYS A 8 -2.617 -6.161 3.213 1.00 0.00 C ATOM 130 SG CYS A 8 -2.146 -4.414 3.282 1.00 0.00 S ATOM 0 H CYS A 8 -2.783 -5.366 0.632 1.00 0.00 H new ATOM 0 HA CYS A 8 -3.840 -7.667 2.341 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.039 -6.427 4.182 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.704 -6.744 3.092 1.00 0.00 H new ATOM 135 N GLU A 9 -5.050 -4.832 2.956 1.00 0.00 N ATOM 136 CA GLU A 9 -6.285 -3.987 2.976 1.00 0.00 C ATOM 137 C GLU A 9 -6.013 -2.686 3.745 1.00 0.00 C ATOM 138 O GLU A 9 -6.660 -2.385 4.729 1.00 0.00 O ATOM 139 CB GLU A 9 -7.437 -4.831 3.627 1.00 0.00 C ATOM 140 CG GLU A 9 -8.784 -4.048 3.704 1.00 0.00 C ATOM 141 CD GLU A 9 -9.102 -3.305 2.387 1.00 0.00 C ATOM 142 OE1 GLU A 9 -9.105 -3.962 1.357 1.00 0.00 O ATOM 143 OE2 GLU A 9 -9.329 -2.111 2.488 1.00 0.00 O ATOM 0 H GLU A 9 -4.352 -4.587 3.658 1.00 0.00 H new ATOM 0 HA GLU A 9 -6.585 -3.702 1.968 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -7.584 -5.744 3.050 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -7.139 -5.133 4.631 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -9.593 -4.742 3.933 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -8.739 -3.330 4.523 1.00 0.00 H new ATOM 150 N LEU A 10 -5.044 -1.947 3.265 1.00 0.00 N ATOM 151 CA LEU A 10 -4.682 -0.654 3.919 1.00 0.00 C ATOM 152 C LEU A 10 -5.177 0.465 3.002 1.00 0.00 C ATOM 153 O LEU A 10 -4.710 0.615 1.888 1.00 0.00 O ATOM 154 CB LEU A 10 -3.142 -0.615 4.111 1.00 0.00 C ATOM 155 CG LEU A 10 -2.739 0.707 4.851 1.00 0.00 C ATOM 156 CD1 LEU A 10 -1.666 0.403 5.923 1.00 0.00 C ATOM 157 CD2 LEU A 10 -2.133 1.709 3.837 1.00 0.00 C ATOM 0 H LEU A 10 -4.486 -2.186 2.445 1.00 0.00 H new ATOM 0 HA LEU A 10 -5.140 -0.537 4.901 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -2.815 -1.481 4.687 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -2.643 -0.669 3.143 1.00 0.00 H new ATOM 0 HG LEU A 10 -3.629 1.129 5.317 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -1.390 1.326 6.434 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -2.066 -0.307 6.647 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -0.785 -0.024 5.445 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -1.854 2.627 4.355 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -1.249 1.270 3.375 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -2.869 1.937 3.066 1.00 0.00 H new ATOM 169 N ARG A 11 -6.120 1.210 3.523 1.00 0.00 N ATOM 170 CA ARG A 11 -6.725 2.348 2.768 1.00 0.00 C ATOM 171 C ARG A 11 -6.458 3.703 3.432 1.00 0.00 C ATOM 172 O ARG A 11 -6.554 3.865 4.633 1.00 0.00 O ATOM 173 CB ARG A 11 -8.245 2.097 2.648 1.00 0.00 C ATOM 174 CG ARG A 11 -8.881 1.768 4.026 1.00 0.00 C ATOM 175 CD ARG A 11 -10.400 1.571 3.869 1.00 0.00 C ATOM 176 NE ARG A 11 -10.656 0.614 2.749 1.00 0.00 N ATOM 177 CZ ARG A 11 -11.487 0.936 1.794 1.00 0.00 C ATOM 178 NH1 ARG A 11 -11.052 1.620 0.772 1.00 0.00 N ATOM 179 NH2 ARG A 11 -12.730 0.560 1.900 1.00 0.00 N ATOM 0 H ARG A 11 -6.503 1.074 4.459 1.00 0.00 H new ATOM 0 HA ARG A 11 -6.262 2.394 1.782 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -8.728 2.978 2.225 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -8.425 1.273 1.958 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -8.429 0.866 4.439 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -8.681 2.575 4.731 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -10.827 1.188 4.796 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -10.884 2.526 3.666 1.00 0.00 H new ATOM 0 HE ARG A 11 -10.182 -0.289 2.731 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -10.072 1.898 0.724 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -11.692 1.877 0.021 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -13.034 0.027 2.715 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -13.399 0.799 1.168 1.00 0.00 H new ATOM 193 N SER A 12 -6.130 4.627 2.568 1.00 0.00 N ATOM 194 CA SER A 12 -5.814 6.040 2.926 1.00 0.00 C ATOM 195 C SER A 12 -6.662 6.978 2.055 1.00 0.00 C ATOM 196 O SER A 12 -7.506 6.537 1.296 1.00 0.00 O ATOM 197 CB SER A 12 -4.298 6.276 2.687 1.00 0.00 C ATOM 198 OG SER A 12 -4.086 5.949 1.318 1.00 0.00 O ATOM 0 H SER A 12 -6.065 4.444 1.567 1.00 0.00 H new ATOM 0 HA SER A 12 -6.045 6.241 3.972 1.00 0.00 H new ATOM 0 HB2 SER A 12 -4.022 7.310 2.893 1.00 0.00 H new ATOM 0 HB3 SER A 12 -3.693 5.648 3.341 1.00 0.00 H new ATOM 0 HG SER A 12 -3.704 6.722 0.852 1.00 0.00 H new ATOM 204 N ALA A 13 -6.397 8.250 2.202 1.00 0.00 N ATOM 205 CA ALA A 13 -7.122 9.311 1.435 1.00 0.00 C ATOM 206 C ALA A 13 -6.141 10.028 0.500 1.00 0.00 C ATOM 207 O ALA A 13 -6.539 10.597 -0.497 1.00 0.00 O ATOM 208 CB ALA A 13 -7.729 10.309 2.428 1.00 0.00 C ATOM 0 H ALA A 13 -5.687 8.609 2.841 1.00 0.00 H new ATOM 0 HA ALA A 13 -7.915 8.865 0.835 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -8.261 11.088 1.882 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -8.424 9.789 3.087 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -6.934 10.760 3.022 1.00 0.00 H new ATOM 214 N ASP A 14 -4.885 9.968 0.865 1.00 0.00 N ATOM 215 CA ASP A 14 -3.796 10.615 0.068 1.00 0.00 C ATOM 216 C ASP A 14 -2.841 9.557 -0.505 1.00 0.00 C ATOM 217 O ASP A 14 -2.974 8.385 -0.204 1.00 0.00 O ATOM 218 CB ASP A 14 -3.012 11.572 0.988 1.00 0.00 C ATOM 219 CG ASP A 14 -3.949 12.654 1.561 1.00 0.00 C ATOM 220 OD1 ASP A 14 -4.766 12.292 2.394 1.00 0.00 O ATOM 221 OD2 ASP A 14 -3.797 13.785 1.131 1.00 0.00 O ATOM 0 H ASP A 14 -4.561 9.486 1.703 1.00 0.00 H new ATOM 0 HA ASP A 14 -4.238 11.165 -0.763 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -2.554 11.010 1.802 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -2.202 12.042 0.430 1.00 0.00 H new ATOM 226 N SER A 15 -1.920 10.035 -1.306 1.00 0.00 N ATOM 227 CA SER A 15 -0.893 9.169 -1.965 1.00 0.00 C ATOM 228 C SER A 15 0.451 9.623 -1.373 1.00 0.00 C ATOM 229 O SER A 15 1.398 9.936 -2.070 1.00 0.00 O ATOM 230 CB SER A 15 -0.930 9.411 -3.486 1.00 0.00 C ATOM 231 OG SER A 15 -0.068 8.425 -4.041 1.00 0.00 O ATOM 0 H SER A 15 -1.836 11.025 -1.537 1.00 0.00 H new ATOM 0 HA SER A 15 -1.062 8.105 -1.798 1.00 0.00 H new ATOM 0 HB2 SER A 15 -1.943 9.313 -3.876 1.00 0.00 H new ATOM 0 HB3 SER A 15 -0.589 10.416 -3.733 1.00 0.00 H new ATOM 0 HG SER A 15 0.849 8.583 -3.734 1.00 0.00 H new ATOM 237 N SER A 16 0.457 9.630 -0.067 1.00 0.00 N ATOM 238 CA SER A 16 1.647 10.040 0.735 1.00 0.00 C ATOM 239 C SER A 16 2.248 8.832 1.454 1.00 0.00 C ATOM 240 O SER A 16 3.449 8.639 1.455 1.00 0.00 O ATOM 241 CB SER A 16 1.200 11.105 1.758 1.00 0.00 C ATOM 242 OG SER A 16 0.089 10.538 2.448 1.00 0.00 O ATOM 0 H SER A 16 -0.347 9.357 0.498 1.00 0.00 H new ATOM 0 HA SER A 16 2.412 10.453 0.078 1.00 0.00 H new ATOM 0 HB2 SER A 16 2.008 11.347 2.449 1.00 0.00 H new ATOM 0 HB3 SER A 16 0.919 12.033 1.259 1.00 0.00 H new ATOM 0 HG SER A 16 -0.239 11.174 3.118 1.00 0.00 H new ATOM 248 N ASN A 17 1.359 8.070 2.033 1.00 0.00 N ATOM 249 CA ASN A 17 1.728 6.842 2.791 1.00 0.00 C ATOM 250 C ASN A 17 1.382 5.550 2.046 1.00 0.00 C ATOM 251 O ASN A 17 1.874 4.507 2.422 1.00 0.00 O ATOM 252 CB ASN A 17 0.998 6.894 4.139 1.00 0.00 C ATOM 253 CG ASN A 17 1.650 7.957 5.038 1.00 0.00 C ATOM 254 OD1 ASN A 17 2.325 7.636 5.995 1.00 0.00 O ATOM 255 ND2 ASN A 17 1.490 9.227 4.785 1.00 0.00 N ATOM 0 H ASN A 17 0.357 8.257 2.009 1.00 0.00 H new ATOM 0 HA ASN A 17 2.810 6.826 2.924 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -0.055 7.130 3.985 1.00 0.00 H new ATOM 0 HB3 ASN A 17 1.039 5.919 4.624 1.00 0.00 H new ATOM 0 HD21 ASN A 17 1.928 9.926 5.386 1.00 0.00 H new ATOM 0 HD22 ASN A 17 0.927 9.521 3.987 1.00 0.00 H new ATOM 262 N LEU A 18 0.569 5.620 1.018 1.00 0.00 N ATOM 263 CA LEU A 18 0.224 4.358 0.286 1.00 0.00 C ATOM 264 C LEU A 18 1.422 3.910 -0.566 1.00 0.00 C ATOM 265 O LEU A 18 1.847 2.777 -0.452 1.00 0.00 O ATOM 266 CB LEU A 18 -1.002 4.596 -0.630 1.00 0.00 C ATOM 267 CG LEU A 18 -1.400 3.247 -1.316 1.00 0.00 C ATOM 268 CD1 LEU A 18 -2.028 2.280 -0.282 1.00 0.00 C ATOM 269 CD2 LEU A 18 -2.417 3.513 -2.430 1.00 0.00 C ATOM 0 H LEU A 18 0.139 6.473 0.661 1.00 0.00 H new ATOM 0 HA LEU A 18 -0.017 3.581 1.012 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -1.838 4.982 -0.046 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -0.767 5.346 -1.385 1.00 0.00 H new ATOM 0 HG LEU A 18 -0.501 2.793 -1.734 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -2.299 1.346 -0.775 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -1.307 2.076 0.510 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -2.920 2.736 0.148 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -2.691 2.571 -2.905 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -3.307 3.979 -2.007 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -1.977 4.179 -3.172 1.00 0.00 H new ATOM 281 N LYS A 19 1.924 4.793 -1.399 1.00 0.00 N ATOM 282 CA LYS A 19 3.099 4.441 -2.263 1.00 0.00 C ATOM 283 C LYS A 19 4.195 3.769 -1.407 1.00 0.00 C ATOM 284 O LYS A 19 4.718 2.727 -1.757 1.00 0.00 O ATOM 285 CB LYS A 19 3.631 5.744 -2.947 1.00 0.00 C ATOM 286 CG LYS A 19 3.924 6.872 -1.931 1.00 0.00 C ATOM 287 CD LYS A 19 4.447 8.120 -2.679 1.00 0.00 C ATOM 288 CE LYS A 19 4.655 9.266 -1.670 1.00 0.00 C ATOM 289 NZ LYS A 19 5.655 8.890 -0.632 1.00 0.00 N ATOM 0 H LYS A 19 1.571 5.742 -1.518 1.00 0.00 H new ATOM 0 HA LYS A 19 2.801 3.734 -3.038 1.00 0.00 H new ATOM 0 HB2 LYS A 19 4.541 5.514 -3.501 1.00 0.00 H new ATOM 0 HB3 LYS A 19 2.897 6.095 -3.672 1.00 0.00 H new ATOM 0 HG2 LYS A 19 3.019 7.120 -1.377 1.00 0.00 H new ATOM 0 HG3 LYS A 19 4.662 6.536 -1.202 1.00 0.00 H new ATOM 0 HD2 LYS A 19 5.385 7.889 -3.184 1.00 0.00 H new ATOM 0 HD3 LYS A 19 3.737 8.422 -3.449 1.00 0.00 H new ATOM 0 HE2 LYS A 19 4.990 10.161 -2.195 1.00 0.00 H new ATOM 0 HE3 LYS A 19 3.706 9.512 -1.193 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 5.169 8.711 0.270 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 6.158 8.030 -0.930 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 6.337 9.666 -0.510 1.00 0.00 H new ATOM 303 N THR A 20 4.494 4.394 -0.292 1.00 0.00 N ATOM 304 CA THR A 20 5.534 3.863 0.639 1.00 0.00 C ATOM 305 C THR A 20 5.056 2.527 1.223 1.00 0.00 C ATOM 306 O THR A 20 5.781 1.554 1.159 1.00 0.00 O ATOM 307 CB THR A 20 5.791 4.882 1.788 1.00 0.00 C ATOM 308 OG1 THR A 20 4.519 5.140 2.363 1.00 0.00 O ATOM 309 CG2 THR A 20 6.252 6.253 1.262 1.00 0.00 C ATOM 0 H THR A 20 4.053 5.262 0.014 1.00 0.00 H new ATOM 0 HA THR A 20 6.464 3.709 0.092 1.00 0.00 H new ATOM 0 HB THR A 20 6.546 4.468 2.457 1.00 0.00 H new ATOM 0 HG1 THR A 20 4.632 5.649 3.193 1.00 0.00 H new ATOM 0 HG21 THR A 20 6.418 6.928 2.102 1.00 0.00 H new ATOM 0 HG22 THR A 20 7.180 6.135 0.703 1.00 0.00 H new ATOM 0 HG23 THR A 20 5.485 6.669 0.608 1.00 0.00 H new ATOM 317 N HIS A 21 3.860 2.519 1.778 1.00 0.00 N ATOM 318 CA HIS A 21 3.273 1.278 2.376 1.00 0.00 C ATOM 319 C HIS A 21 3.672 0.048 1.551 1.00 0.00 C ATOM 320 O HIS A 21 4.380 -0.807 2.035 1.00 0.00 O ATOM 321 CB HIS A 21 1.726 1.418 2.423 1.00 0.00 C ATOM 322 CG HIS A 21 1.107 0.052 2.710 1.00 0.00 C ATOM 323 ND1 HIS A 21 1.036 -0.521 3.865 1.00 0.00 N ATOM 324 CD2 HIS A 21 0.524 -0.847 1.838 1.00 0.00 C ATOM 325 CE1 HIS A 21 0.465 -1.677 3.742 1.00 0.00 C ATOM 326 NE2 HIS A 21 0.135 -1.912 2.499 1.00 0.00 N ATOM 0 H HIS A 21 3.258 3.340 1.840 1.00 0.00 H new ATOM 0 HA HIS A 21 3.656 1.147 3.388 1.00 0.00 H new ATOM 0 HB2 HIS A 21 1.437 2.131 3.195 1.00 0.00 H new ATOM 0 HB3 HIS A 21 1.355 1.807 1.475 1.00 0.00 H new ATOM 0 HD1 HIS A 21 1.377 -0.124 4.740 1.00 0.00 H new ATOM 0 HD2 HIS A 21 0.406 -0.696 0.775 1.00 0.00 H new ATOM 0 HE1 HIS A 21 0.285 -2.358 4.560 1.00 0.00 H new ATOM 334 N ILE A 22 3.214 0.005 0.326 1.00 0.00 N ATOM 335 CA ILE A 22 3.537 -1.143 -0.575 1.00 0.00 C ATOM 336 C ILE A 22 5.053 -1.405 -0.619 1.00 0.00 C ATOM 337 O ILE A 22 5.491 -2.477 -0.257 1.00 0.00 O ATOM 338 CB ILE A 22 2.985 -0.823 -2.000 1.00 0.00 C ATOM 339 CG1 ILE A 22 1.437 -0.597 -1.900 1.00 0.00 C ATOM 340 CG2 ILE A 22 3.282 -2.034 -2.927 1.00 0.00 C ATOM 341 CD1 ILE A 22 0.827 -0.187 -3.258 1.00 0.00 C ATOM 0 H ILE A 22 2.624 0.724 -0.093 1.00 0.00 H new ATOM 0 HA ILE A 22 3.068 -2.050 -0.193 1.00 0.00 H new ATOM 0 HB ILE A 22 3.457 0.072 -2.405 1.00 0.00 H new ATOM 0 HG12 ILE A 22 0.959 -1.511 -1.548 1.00 0.00 H new ATOM 0 HG13 ILE A 22 1.230 0.176 -1.160 1.00 0.00 H new ATOM 0 HG21 ILE A 22 2.903 -1.828 -3.928 1.00 0.00 H new ATOM 0 HG22 ILE A 22 4.358 -2.201 -2.974 1.00 0.00 H new ATOM 0 HG23 ILE A 22 2.794 -2.924 -2.530 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -0.247 -0.040 -3.145 1.00 0.00 H new ATOM 0 HD12 ILE A 22 1.286 0.741 -3.598 1.00 0.00 H new ATOM 0 HD13 ILE A 22 1.011 -0.972 -3.991 1.00 0.00 H new ATOM 353 N LYS A 23 5.785 -0.416 -1.069 1.00 0.00 N ATOM 354 CA LYS A 23 7.279 -0.485 -1.184 1.00 0.00 C ATOM 355 C LYS A 23 7.987 -1.234 -0.029 1.00 0.00 C ATOM 356 O LYS A 23 8.889 -2.016 -0.258 1.00 0.00 O ATOM 357 CB LYS A 23 7.807 0.973 -1.271 1.00 0.00 C ATOM 358 CG LYS A 23 9.295 1.040 -1.725 1.00 0.00 C ATOM 359 CD LYS A 23 9.463 0.665 -3.226 1.00 0.00 C ATOM 360 CE LYS A 23 8.788 1.731 -4.122 1.00 0.00 C ATOM 361 NZ LYS A 23 9.002 1.399 -5.558 1.00 0.00 N ATOM 0 H LYS A 23 5.392 0.474 -1.374 1.00 0.00 H new ATOM 0 HA LYS A 23 7.510 -1.068 -2.076 1.00 0.00 H new ATOM 0 HB2 LYS A 23 7.191 1.538 -1.970 1.00 0.00 H new ATOM 0 HB3 LYS A 23 7.705 1.452 -0.297 1.00 0.00 H new ATOM 0 HG2 LYS A 23 9.681 2.046 -1.557 1.00 0.00 H new ATOM 0 HG3 LYS A 23 9.892 0.364 -1.113 1.00 0.00 H new ATOM 0 HD2 LYS A 23 10.522 0.589 -3.473 1.00 0.00 H new ATOM 0 HD3 LYS A 23 9.021 -0.313 -3.416 1.00 0.00 H new ATOM 0 HE2 LYS A 23 7.721 1.777 -3.906 1.00 0.00 H new ATOM 0 HE3 LYS A 23 9.200 2.716 -3.903 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 8.546 2.120 -6.153 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 10.022 1.378 -5.761 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 8.588 0.467 -5.764 1.00 0.00 H new ATOM 375 N THR A 24 7.541 -0.955 1.170 1.00 0.00 N ATOM 376 CA THR A 24 8.124 -1.583 2.411 1.00 0.00 C ATOM 377 C THR A 24 7.428 -2.784 3.062 1.00 0.00 C ATOM 378 O THR A 24 8.081 -3.697 3.528 1.00 0.00 O ATOM 379 CB THR A 24 8.248 -0.484 3.482 1.00 0.00 C ATOM 380 OG1 THR A 24 6.906 -0.061 3.704 1.00 0.00 O ATOM 381 CG2 THR A 24 8.957 0.773 2.935 1.00 0.00 C ATOM 0 H THR A 24 6.778 -0.303 1.352 1.00 0.00 H new ATOM 0 HA THR A 24 9.058 -2.009 2.045 1.00 0.00 H new ATOM 0 HB THR A 24 8.792 -0.868 4.345 1.00 0.00 H new ATOM 0 HG1 THR A 24 6.901 0.699 4.322 1.00 0.00 H new ATOM 0 HG21 THR A 24 9.024 1.524 3.722 1.00 0.00 H new ATOM 0 HG22 THR A 24 9.960 0.508 2.600 1.00 0.00 H new ATOM 0 HG23 THR A 24 8.388 1.176 2.097 1.00 0.00 H new ATOM 389 N LYS A 25 6.131 -2.747 3.074 1.00 0.00 N ATOM 390 CA LYS A 25 5.312 -3.836 3.688 1.00 0.00 C ATOM 391 C LYS A 25 5.181 -5.060 2.781 1.00 0.00 C ATOM 392 O LYS A 25 4.984 -6.153 3.277 1.00 0.00 O ATOM 393 CB LYS A 25 3.901 -3.286 4.009 1.00 0.00 C ATOM 394 CG LYS A 25 3.963 -2.007 4.891 1.00 0.00 C ATOM 395 CD LYS A 25 4.709 -2.266 6.217 1.00 0.00 C ATOM 396 CE LYS A 25 4.588 -1.026 7.125 1.00 0.00 C ATOM 397 NZ LYS A 25 5.236 0.174 6.512 1.00 0.00 N ATOM 0 H LYS A 25 5.582 -1.986 2.673 1.00 0.00 H new ATOM 0 HA LYS A 25 5.823 -4.159 4.595 1.00 0.00 H new ATOM 0 HB2 LYS A 25 3.379 -3.060 3.079 1.00 0.00 H new ATOM 0 HB3 LYS A 25 3.321 -4.053 4.522 1.00 0.00 H new ATOM 0 HG2 LYS A 25 4.463 -1.209 4.341 1.00 0.00 H new ATOM 0 HG3 LYS A 25 2.951 -1.662 5.104 1.00 0.00 H new ATOM 0 HD2 LYS A 25 4.290 -3.139 6.718 1.00 0.00 H new ATOM 0 HD3 LYS A 25 5.758 -2.485 6.020 1.00 0.00 H new ATOM 0 HE2 LYS A 25 3.535 -0.815 7.314 1.00 0.00 H new ATOM 0 HE3 LYS A 25 5.049 -1.235 8.090 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 5.886 0.607 7.199 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 5.768 -0.113 5.666 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 4.506 0.864 6.244 1.00 0.00 H new ATOM 411 N HIS A 26 5.289 -4.852 1.493 1.00 0.00 N ATOM 412 CA HIS A 26 5.174 -5.985 0.529 1.00 0.00 C ATOM 413 C HIS A 26 6.519 -6.142 -0.192 1.00 0.00 C ATOM 414 O HIS A 26 7.117 -7.196 -0.107 1.00 0.00 O ATOM 415 CB HIS A 26 4.015 -5.656 -0.448 1.00 0.00 C ATOM 416 CG HIS A 26 2.719 -5.505 0.372 1.00 0.00 C ATOM 417 ND1 HIS A 26 2.248 -6.409 1.171 1.00 0.00 N ATOM 418 CD2 HIS A 26 1.803 -4.468 0.467 1.00 0.00 C ATOM 419 CE1 HIS A 26 1.151 -5.995 1.720 1.00 0.00 C ATOM 420 NE2 HIS A 26 0.839 -4.792 1.307 1.00 0.00 N ATOM 0 H HIS A 26 5.453 -3.940 1.067 1.00 0.00 H new ATOM 0 HA HIS A 26 4.949 -6.930 1.023 1.00 0.00 H new ATOM 0 HB2 HIS A 26 4.228 -4.737 -0.994 1.00 0.00 H new ATOM 0 HB3 HIS A 26 3.906 -6.449 -1.188 1.00 0.00 H new ATOM 0 HD1 HIS A 26 2.680 -7.317 1.343 1.00 0.00 H new ATOM 0 HD2 HIS A 26 1.869 -3.532 -0.068 1.00 0.00 H new ATOM 0 HE1 HIS A 26 0.569 -6.567 2.427 1.00 0.00 H new ATOM 428 N SER A 27 6.931 -5.091 -0.865 1.00 0.00 N ATOM 429 CA SER A 27 8.219 -5.013 -1.644 1.00 0.00 C ATOM 430 C SER A 27 8.118 -5.757 -2.985 1.00 0.00 C ATOM 431 O SER A 27 8.344 -5.198 -4.041 1.00 0.00 O ATOM 432 CB SER A 27 9.385 -5.615 -0.801 1.00 0.00 C ATOM 433 OG SER A 27 10.544 -5.356 -1.580 1.00 0.00 O ATOM 0 H SER A 27 6.390 -4.227 -0.908 1.00 0.00 H new ATOM 0 HA SER A 27 8.416 -3.962 -1.855 1.00 0.00 H new ATOM 0 HB2 SER A 27 9.451 -5.146 0.181 1.00 0.00 H new ATOM 0 HB3 SER A 27 9.247 -6.683 -0.635 1.00 0.00 H new ATOM 0 HG SER A 27 11.334 -5.705 -1.117 1.00 0.00 H new ATOM 439 N LYS A 28 7.777 -7.012 -2.864 1.00 0.00 N ATOM 440 CA LYS A 28 7.615 -7.942 -4.025 1.00 0.00 C ATOM 441 C LYS A 28 6.208 -8.546 -4.002 1.00 0.00 C ATOM 442 O LYS A 28 5.386 -8.182 -3.183 1.00 0.00 O ATOM 443 CB LYS A 28 8.660 -9.088 -3.943 1.00 0.00 C ATOM 444 CG LYS A 28 10.085 -8.573 -4.241 1.00 0.00 C ATOM 445 CD LYS A 28 11.023 -9.803 -4.345 1.00 0.00 C ATOM 446 CE LYS A 28 12.435 -9.382 -4.791 1.00 0.00 C ATOM 447 NZ LYS A 28 13.066 -8.501 -3.768 1.00 0.00 N ATOM 0 H LYS A 28 7.595 -7.453 -1.962 1.00 0.00 H new ATOM 0 HA LYS A 28 7.766 -7.383 -4.948 1.00 0.00 H new ATOM 0 HB2 LYS A 28 8.634 -9.536 -2.950 1.00 0.00 H new ATOM 0 HB3 LYS A 28 8.399 -9.872 -4.654 1.00 0.00 H new ATOM 0 HG2 LYS A 28 10.098 -8.003 -5.170 1.00 0.00 H new ATOM 0 HG3 LYS A 28 10.421 -7.902 -3.451 1.00 0.00 H new ATOM 0 HD2 LYS A 28 11.077 -10.306 -3.380 1.00 0.00 H new ATOM 0 HD3 LYS A 28 10.612 -10.520 -5.056 1.00 0.00 H new ATOM 0 HE2 LYS A 28 13.052 -10.267 -4.947 1.00 0.00 H new ATOM 0 HE3 LYS A 28 12.380 -8.859 -5.746 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 14.053 -8.310 -4.036 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 12.542 -7.604 -3.711 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 13.044 -8.974 -2.842 1.00 0.00 H new ATOM 461 N GLU A 29 5.991 -9.456 -4.917 1.00 0.00 N ATOM 462 CA GLU A 29 4.678 -10.155 -5.044 1.00 0.00 C ATOM 463 C GLU A 29 4.968 -11.675 -4.895 1.00 0.00 C ATOM 464 O GLU A 29 5.098 -12.368 -5.885 1.00 0.00 O ATOM 465 CB GLU A 29 4.080 -9.800 -6.440 1.00 0.00 C ATOM 466 CG GLU A 29 2.531 -9.694 -6.344 1.00 0.00 C ATOM 467 CD GLU A 29 1.806 -11.017 -5.996 1.00 0.00 C ATOM 468 OE1 GLU A 29 2.377 -12.076 -6.197 1.00 0.00 O ATOM 469 OE2 GLU A 29 0.681 -10.884 -5.542 1.00 0.00 O ATOM 0 H GLU A 29 6.689 -9.751 -5.599 1.00 0.00 H new ATOM 0 HA GLU A 29 3.954 -9.856 -4.286 1.00 0.00 H new ATOM 0 HB2 GLU A 29 4.496 -8.857 -6.794 1.00 0.00 H new ATOM 0 HB3 GLU A 29 4.356 -10.563 -7.168 1.00 0.00 H new ATOM 0 HG2 GLU A 29 2.279 -8.949 -5.589 1.00 0.00 H new ATOM 0 HG3 GLU A 29 2.147 -9.326 -7.296 1.00 0.00 H new ATOM 476 N LYS A 30 5.079 -12.216 -3.701 1.00 0.00 N ATOM 477 CA LYS A 30 4.950 -11.475 -2.407 1.00 0.00 C ATOM 478 C LYS A 30 6.142 -11.763 -1.484 1.00 0.00 C ATOM 479 O LYS A 30 6.269 -12.790 -0.845 1.00 0.00 O ATOM 480 CB LYS A 30 3.600 -11.876 -1.711 1.00 0.00 C ATOM 481 CG LYS A 30 3.347 -13.424 -1.639 1.00 0.00 C ATOM 482 CD LYS A 30 2.857 -14.050 -2.984 1.00 0.00 C ATOM 483 CE LYS A 30 1.484 -13.486 -3.388 1.00 0.00 C ATOM 484 NZ LYS A 30 1.032 -14.115 -4.661 1.00 0.00 N ATOM 0 H LYS A 30 5.267 -13.210 -3.570 1.00 0.00 H new ATOM 0 HA LYS A 30 4.946 -10.405 -2.612 1.00 0.00 H new ATOM 0 HB2 LYS A 30 3.592 -11.471 -0.699 1.00 0.00 H new ATOM 0 HB3 LYS A 30 2.775 -11.409 -2.248 1.00 0.00 H new ATOM 0 HG2 LYS A 30 4.269 -13.919 -1.334 1.00 0.00 H new ATOM 0 HG3 LYS A 30 2.606 -13.625 -0.865 1.00 0.00 H new ATOM 0 HD2 LYS A 30 3.584 -13.845 -3.770 1.00 0.00 H new ATOM 0 HD3 LYS A 30 2.793 -15.133 -2.883 1.00 0.00 H new ATOM 0 HE2 LYS A 30 0.756 -13.677 -2.599 1.00 0.00 H new ATOM 0 HE3 LYS A 30 1.547 -12.405 -3.509 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -0.007 -14.126 -4.693 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 1.397 -13.569 -5.467 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 1.390 -15.090 -4.713 1.00 0.00 H new TER 498 LYS A 30 HETATM 499 ZN ZN A 31 -0.680 -3.558 1.729 1.00 0.00 ZN