USER MOD reduce.3.24.130724 H: found=0, std=0, add=248, rem=0, adj=13 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 15 SER OG : rot 180:sc= 0.487 USER MOD Set 1.2: A 19 LYS NZ :NH3+ 139:sc= 0.462 (180deg=-0.517) USER MOD Set 2.1: A 1 LYS N :NH3+ 132:sc=2.93e-05 (180deg=-0.312) USER MOD Set 2.2: A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0.00824 USER MOD Single : A 4 GLN : amide:sc= -0.708 K(o=-0.71,f=-2!) USER MOD Single : A 6 GLN : amide:sc= -0.721 K(o=-0.72,f=0) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 113:sc= 1.42 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= -2.71! K(o=-2.7!,f=-0.53) USER MOD Single : A 20 THR OG1 : rot 88:sc= 0.82 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 134:sc= -2.07! (180deg=-4.8!) USER MOD Single : A 27 SER OG : rot -170:sc= 0.0412 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.192) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -7.025 12.138 -3.244 1.00 0.00 N ATOM 2 CA LYS A 1 -8.210 11.323 -2.849 1.00 0.00 C ATOM 3 C LYS A 1 -7.780 10.264 -1.819 1.00 0.00 C ATOM 4 O LYS A 1 -6.706 10.381 -1.256 1.00 0.00 O ATOM 5 CB LYS A 1 -8.819 10.673 -4.138 1.00 0.00 C ATOM 6 CG LYS A 1 -7.846 9.703 -4.864 1.00 0.00 C ATOM 7 CD LYS A 1 -8.417 9.343 -6.271 1.00 0.00 C ATOM 8 CE LYS A 1 -9.774 8.606 -6.171 1.00 0.00 C ATOM 9 NZ LYS A 1 -10.324 8.357 -7.537 1.00 0.00 N ATOM 0 H1 LYS A 1 -6.985 12.213 -4.281 1.00 0.00 H new ATOM 0 H2 LYS A 1 -7.105 13.089 -2.831 1.00 0.00 H new ATOM 0 H3 LYS A 1 -6.158 11.681 -2.896 1.00 0.00 H new ATOM 0 HA LYS A 1 -8.975 11.944 -2.383 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -9.725 10.131 -3.868 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -9.114 11.463 -4.829 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -6.864 10.166 -4.966 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -7.711 8.797 -4.273 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -8.541 10.254 -6.857 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -7.702 8.716 -6.804 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -9.645 7.660 -5.644 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -10.478 9.201 -5.590 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -11.235 7.862 -7.459 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -10.464 9.264 -8.026 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -9.657 7.771 -8.078 1.00 0.00 H new ATOM 25 N THR A 2 -8.600 9.268 -1.586 1.00 0.00 N ATOM 26 CA THR A 2 -8.214 8.219 -0.585 1.00 0.00 C ATOM 27 C THR A 2 -7.534 7.056 -1.307 1.00 0.00 C ATOM 28 O THR A 2 -7.690 6.884 -2.501 1.00 0.00 O ATOM 29 CB THR A 2 -9.478 7.721 0.161 1.00 0.00 C ATOM 30 OG1 THR A 2 -10.383 7.310 -0.857 1.00 0.00 O ATOM 31 CG2 THR A 2 -10.175 8.877 0.912 1.00 0.00 C ATOM 0 H THR A 2 -9.506 9.135 -2.036 1.00 0.00 H new ATOM 0 HA THR A 2 -7.521 8.642 0.142 1.00 0.00 H new ATOM 0 HB THR A 2 -9.206 6.940 0.872 1.00 0.00 H new ATOM 0 HG1 THR A 2 -11.209 6.980 -0.446 1.00 0.00 H new ATOM 0 HG21 THR A 2 -11.058 8.497 1.426 1.00 0.00 H new ATOM 0 HG22 THR A 2 -9.487 9.304 1.641 1.00 0.00 H new ATOM 0 HG23 THR A 2 -10.473 9.647 0.200 1.00 0.00 H new ATOM 39 N TYR A 3 -6.797 6.294 -0.539 1.00 0.00 N ATOM 40 CA TYR A 3 -6.058 5.124 -1.067 1.00 0.00 C ATOM 41 C TYR A 3 -6.393 3.869 -0.245 1.00 0.00 C ATOM 42 O TYR A 3 -6.592 3.938 0.953 1.00 0.00 O ATOM 43 CB TYR A 3 -4.580 5.460 -0.973 1.00 0.00 C ATOM 44 CG TYR A 3 -4.274 6.826 -1.621 1.00 0.00 C ATOM 45 CD1 TYR A 3 -4.275 6.985 -2.992 1.00 0.00 C ATOM 46 CD2 TYR A 3 -3.986 7.918 -0.821 1.00 0.00 C ATOM 47 CE1 TYR A 3 -3.999 8.218 -3.551 1.00 0.00 C ATOM 48 CE2 TYR A 3 -3.708 9.148 -1.379 1.00 0.00 C ATOM 49 CZ TYR A 3 -3.712 9.303 -2.747 1.00 0.00 C ATOM 50 OH TYR A 3 -3.439 10.532 -3.317 1.00 0.00 O ATOM 0 H TYR A 3 -6.678 6.446 0.463 1.00 0.00 H new ATOM 0 HA TYR A 3 -6.336 4.913 -2.100 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -4.274 5.474 0.073 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -3.996 4.682 -1.465 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -4.493 6.142 -3.631 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -3.979 7.805 0.253 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -4.008 8.334 -4.625 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -3.487 9.991 -0.742 1.00 0.00 H new ATOM 0 HH TYR A 3 -3.259 11.187 -2.611 1.00 0.00 H new ATOM 60 N GLN A 4 -6.430 2.760 -0.932 1.00 0.00 N ATOM 61 CA GLN A 4 -6.738 1.440 -0.303 1.00 0.00 C ATOM 62 C GLN A 4 -5.579 0.471 -0.588 1.00 0.00 C ATOM 63 O GLN A 4 -5.007 0.508 -1.662 1.00 0.00 O ATOM 64 CB GLN A 4 -8.085 0.964 -0.918 1.00 0.00 C ATOM 65 CG GLN A 4 -8.437 -0.498 -0.580 1.00 0.00 C ATOM 66 CD GLN A 4 -8.508 -0.726 0.928 1.00 0.00 C ATOM 67 OE1 GLN A 4 -9.356 -0.217 1.632 1.00 0.00 O ATOM 68 NE2 GLN A 4 -7.615 -1.504 1.465 1.00 0.00 N ATOM 0 H GLN A 4 -6.254 2.712 -1.936 1.00 0.00 H new ATOM 0 HA GLN A 4 -6.840 1.497 0.781 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -8.886 1.613 -0.563 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -8.040 1.077 -2.001 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -9.394 -0.756 -1.033 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -7.690 -1.162 -1.014 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -6.898 -1.936 0.882 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -7.631 -1.682 2.469 1.00 0.00 H new ATOM 77 N CYS A 5 -5.263 -0.371 0.368 1.00 0.00 N ATOM 78 CA CYS A 5 -4.150 -1.354 0.170 1.00 0.00 C ATOM 79 C CYS A 5 -4.663 -2.485 -0.727 1.00 0.00 C ATOM 80 O CYS A 5 -5.845 -2.772 -0.718 1.00 0.00 O ATOM 81 CB CYS A 5 -3.734 -1.919 1.536 1.00 0.00 C ATOM 82 SG CYS A 5 -2.489 -3.231 1.504 1.00 0.00 S ATOM 0 H CYS A 5 -5.727 -0.420 1.275 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.289 -0.874 -0.295 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.354 -1.099 2.146 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.624 -2.302 2.035 1.00 0.00 H new ATOM 87 N GLN A 6 -3.762 -3.091 -1.461 1.00 0.00 N ATOM 88 CA GLN A 6 -4.146 -4.210 -2.383 1.00 0.00 C ATOM 89 C GLN A 6 -3.479 -5.504 -1.907 1.00 0.00 C ATOM 90 O GLN A 6 -3.022 -6.312 -2.695 1.00 0.00 O ATOM 91 CB GLN A 6 -3.684 -3.831 -3.811 1.00 0.00 C ATOM 92 CG GLN A 6 -4.261 -2.441 -4.199 1.00 0.00 C ATOM 93 CD GLN A 6 -3.862 -2.036 -5.633 1.00 0.00 C ATOM 94 OE1 GLN A 6 -3.940 -0.878 -5.993 1.00 0.00 O ATOM 95 NE2 GLN A 6 -3.442 -2.938 -6.481 1.00 0.00 N ATOM 0 H GLN A 6 -2.769 -2.858 -1.462 1.00 0.00 H new ATOM 0 HA GLN A 6 -5.224 -4.369 -2.386 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -2.595 -3.809 -3.857 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -4.018 -4.585 -4.523 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -5.348 -2.462 -4.116 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -3.903 -1.689 -3.496 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -3.371 -3.914 -6.194 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -3.185 -2.666 -7.430 1.00 0.00 H new ATOM 104 N TYR A 7 -3.449 -5.647 -0.606 1.00 0.00 N ATOM 105 CA TYR A 7 -2.837 -6.851 0.033 1.00 0.00 C ATOM 106 C TYR A 7 -3.656 -7.311 1.246 1.00 0.00 C ATOM 107 O TYR A 7 -4.106 -8.439 1.301 1.00 0.00 O ATOM 108 CB TYR A 7 -1.417 -6.502 0.474 1.00 0.00 C ATOM 109 CG TYR A 7 -0.562 -6.112 -0.739 1.00 0.00 C ATOM 110 CD1 TYR A 7 -0.132 -7.072 -1.632 1.00 0.00 C ATOM 111 CD2 TYR A 7 -0.214 -4.793 -0.950 1.00 0.00 C ATOM 112 CE1 TYR A 7 0.633 -6.720 -2.720 1.00 0.00 C ATOM 113 CE2 TYR A 7 0.553 -4.442 -2.040 1.00 0.00 C ATOM 114 CZ TYR A 7 0.981 -5.403 -2.934 1.00 0.00 C ATOM 115 OH TYR A 7 1.751 -5.060 -4.028 1.00 0.00 O ATOM 0 H TYR A 7 -3.830 -4.967 0.052 1.00 0.00 H new ATOM 0 HA TYR A 7 -2.822 -7.666 -0.690 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -1.443 -5.679 1.189 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -0.968 -7.354 0.985 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -0.398 -8.107 -1.476 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -0.544 -4.033 -0.258 1.00 0.00 H new ATOM 0 HE1 TYR A 7 0.963 -7.481 -3.412 1.00 0.00 H new ATOM 0 HE2 TYR A 7 0.821 -3.408 -2.196 1.00 0.00 H new ATOM 0 HH TYR A 7 1.904 -4.092 -4.030 1.00 0.00 H new ATOM 125 N CYS A 8 -3.816 -6.406 2.181 1.00 0.00 N ATOM 126 CA CYS A 8 -4.581 -6.691 3.437 1.00 0.00 C ATOM 127 C CYS A 8 -5.839 -5.806 3.560 1.00 0.00 C ATOM 128 O CYS A 8 -6.543 -5.619 2.586 1.00 0.00 O ATOM 129 CB CYS A 8 -3.615 -6.466 4.617 1.00 0.00 C ATOM 130 SG CYS A 8 -3.091 -4.763 4.934 1.00 0.00 S ATOM 0 H CYS A 8 -3.440 -5.460 2.125 1.00 0.00 H new ATOM 0 HA CYS A 8 -4.945 -7.718 3.429 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -4.089 -6.849 5.521 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.723 -7.069 4.445 1.00 0.00 H new ATOM 135 N GLU A 9 -6.082 -5.289 4.744 1.00 0.00 N ATOM 136 CA GLU A 9 -7.273 -4.421 4.996 1.00 0.00 C ATOM 137 C GLU A 9 -6.937 -2.932 4.896 1.00 0.00 C ATOM 138 O GLU A 9 -7.633 -2.204 4.230 1.00 0.00 O ATOM 139 CB GLU A 9 -7.825 -4.743 6.403 1.00 0.00 C ATOM 140 CG GLU A 9 -9.159 -3.993 6.642 1.00 0.00 C ATOM 141 CD GLU A 9 -10.229 -4.522 5.667 1.00 0.00 C ATOM 142 OE1 GLU A 9 -10.636 -5.652 5.877 1.00 0.00 O ATOM 143 OE2 GLU A 9 -10.581 -3.780 4.765 1.00 0.00 O ATOM 0 H GLU A 9 -5.490 -5.438 5.561 1.00 0.00 H new ATOM 0 HA GLU A 9 -8.019 -4.630 4.230 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -7.981 -5.817 6.503 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -7.097 -4.455 7.161 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -9.488 -4.134 7.671 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -9.017 -2.922 6.497 1.00 0.00 H new ATOM 150 N PHE A 10 -5.891 -2.541 5.570 1.00 0.00 N ATOM 151 CA PHE A 10 -5.391 -1.120 5.605 1.00 0.00 C ATOM 152 C PHE A 10 -5.950 -0.118 4.554 1.00 0.00 C ATOM 153 O PHE A 10 -5.779 -0.304 3.362 1.00 0.00 O ATOM 154 CB PHE A 10 -3.845 -1.136 5.468 1.00 0.00 C ATOM 155 CG PHE A 10 -3.270 0.284 5.699 1.00 0.00 C ATOM 156 CD1 PHE A 10 -2.942 0.691 6.982 1.00 0.00 C ATOM 157 CD2 PHE A 10 -3.090 1.172 4.647 1.00 0.00 C ATOM 158 CE1 PHE A 10 -2.440 1.956 7.212 1.00 0.00 C ATOM 159 CE2 PHE A 10 -2.587 2.442 4.882 1.00 0.00 C ATOM 160 CZ PHE A 10 -2.264 2.832 6.161 1.00 0.00 C ATOM 0 H PHE A 10 -5.327 -3.180 6.131 1.00 0.00 H new ATOM 0 HA PHE A 10 -5.761 -0.745 6.559 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -3.416 -1.831 6.190 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -3.565 -1.492 4.477 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -3.080 0.012 7.810 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -3.343 0.872 3.641 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -2.185 2.260 8.216 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -2.448 3.127 4.059 1.00 0.00 H new ATOM 0 HZ PHE A 10 -1.873 3.822 6.342 1.00 0.00 H new ATOM 170 N ARG A 11 -6.605 0.908 5.036 1.00 0.00 N ATOM 171 CA ARG A 11 -7.185 1.967 4.147 1.00 0.00 C ATOM 172 C ARG A 11 -6.731 3.287 4.760 1.00 0.00 C ATOM 173 O ARG A 11 -6.782 3.449 5.963 1.00 0.00 O ATOM 174 CB ARG A 11 -8.742 1.893 4.112 1.00 0.00 C ATOM 175 CG ARG A 11 -9.477 2.070 5.478 1.00 0.00 C ATOM 176 CD ARG A 11 -9.314 0.849 6.405 1.00 0.00 C ATOM 177 NE ARG A 11 -9.519 -0.380 5.582 1.00 0.00 N ATOM 178 CZ ARG A 11 -10.688 -0.955 5.522 1.00 0.00 C ATOM 179 NH1 ARG A 11 -11.197 -1.489 6.597 1.00 0.00 N ATOM 180 NH2 ARG A 11 -11.296 -0.968 4.370 1.00 0.00 N ATOM 0 H ARG A 11 -6.767 1.061 6.031 1.00 0.00 H new ATOM 0 HA ARG A 11 -6.852 1.848 3.116 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -9.105 2.659 3.427 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -9.029 0.929 3.692 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -9.091 2.957 5.981 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -10.538 2.243 5.295 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -8.323 0.844 6.859 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -10.037 0.888 7.219 1.00 0.00 H new ATOM 0 HE ARG A 11 -8.736 -0.774 5.061 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -10.681 -1.455 7.476 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -12.111 -1.941 6.559 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -10.856 -0.538 3.556 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -12.212 -1.408 4.282 1.00 0.00 H new ATOM 194 N SER A 12 -6.297 4.198 3.927 1.00 0.00 N ATOM 195 CA SER A 12 -5.823 5.520 4.442 1.00 0.00 C ATOM 196 C SER A 12 -6.076 6.643 3.446 1.00 0.00 C ATOM 197 O SER A 12 -6.449 6.406 2.315 1.00 0.00 O ATOM 198 CB SER A 12 -4.317 5.354 4.758 1.00 0.00 C ATOM 199 OG SER A 12 -4.280 4.690 6.013 1.00 0.00 O ATOM 0 H SER A 12 -6.250 4.085 2.914 1.00 0.00 H new ATOM 0 HA SER A 12 -6.375 5.805 5.337 1.00 0.00 H new ATOM 0 HB2 SER A 12 -3.813 4.771 3.987 1.00 0.00 H new ATOM 0 HB3 SER A 12 -3.814 6.320 4.807 1.00 0.00 H new ATOM 0 HG SER A 12 -3.917 3.787 5.895 1.00 0.00 H new ATOM 205 N ALA A 13 -5.858 7.849 3.898 1.00 0.00 N ATOM 206 CA ALA A 13 -6.069 9.035 3.012 1.00 0.00 C ATOM 207 C ALA A 13 -4.721 9.733 2.779 1.00 0.00 C ATOM 208 O ALA A 13 -4.658 10.930 2.575 1.00 0.00 O ATOM 209 CB ALA A 13 -7.056 9.983 3.700 1.00 0.00 C ATOM 0 H ALA A 13 -5.543 8.066 4.843 1.00 0.00 H new ATOM 0 HA ALA A 13 -6.475 8.731 2.047 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -7.223 10.855 3.068 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -8.002 9.467 3.864 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -6.646 10.302 4.658 1.00 0.00 H new ATOM 215 N ASP A 14 -3.681 8.935 2.818 1.00 0.00 N ATOM 216 CA ASP A 14 -2.300 9.458 2.605 1.00 0.00 C ATOM 217 C ASP A 14 -1.650 8.552 1.557 1.00 0.00 C ATOM 218 O ASP A 14 -2.049 7.417 1.377 1.00 0.00 O ATOM 219 CB ASP A 14 -1.520 9.391 3.931 1.00 0.00 C ATOM 220 CG ASP A 14 -0.261 10.268 3.845 1.00 0.00 C ATOM 221 OD1 ASP A 14 0.702 9.770 3.297 1.00 0.00 O ATOM 222 OD2 ASP A 14 -0.338 11.388 4.326 1.00 0.00 O ATOM 0 H ASP A 14 -3.734 7.931 2.991 1.00 0.00 H new ATOM 0 HA ASP A 14 -2.306 10.495 2.269 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -2.153 9.728 4.752 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -1.241 8.360 4.147 1.00 0.00 H new ATOM 227 N SER A 15 -0.650 9.082 0.911 1.00 0.00 N ATOM 228 CA SER A 15 0.070 8.311 -0.137 1.00 0.00 C ATOM 229 C SER A 15 1.368 7.839 0.502 1.00 0.00 C ATOM 230 O SER A 15 1.624 6.657 0.520 1.00 0.00 O ATOM 231 CB SER A 15 0.291 9.257 -1.327 1.00 0.00 C ATOM 232 OG SER A 15 1.035 8.492 -2.263 1.00 0.00 O ATOM 0 H SER A 15 -0.298 10.027 1.067 1.00 0.00 H new ATOM 0 HA SER A 15 -0.472 7.440 -0.507 1.00 0.00 H new ATOM 0 HB2 SER A 15 -0.657 9.588 -1.751 1.00 0.00 H new ATOM 0 HB3 SER A 15 0.835 10.152 -1.026 1.00 0.00 H new ATOM 0 HG SER A 15 1.215 9.034 -3.059 1.00 0.00 H new ATOM 238 N SER A 16 2.156 8.748 1.010 1.00 0.00 N ATOM 239 CA SER A 16 3.447 8.372 1.669 1.00 0.00 C ATOM 240 C SER A 16 3.267 7.158 2.611 1.00 0.00 C ATOM 241 O SER A 16 3.952 6.161 2.505 1.00 0.00 O ATOM 242 CB SER A 16 3.960 9.587 2.468 1.00 0.00 C ATOM 243 OG SER A 16 5.149 9.152 3.115 1.00 0.00 O ATOM 0 H SER A 16 1.960 9.749 0.998 1.00 0.00 H new ATOM 0 HA SER A 16 4.168 8.088 0.902 1.00 0.00 H new ATOM 0 HB2 SER A 16 4.160 10.432 1.809 1.00 0.00 H new ATOM 0 HB3 SER A 16 3.218 9.918 3.195 1.00 0.00 H new ATOM 0 HG SER A 16 5.524 9.889 3.641 1.00 0.00 H new ATOM 249 N ASN A 17 2.313 7.307 3.493 1.00 0.00 N ATOM 250 CA ASN A 17 1.980 6.260 4.505 1.00 0.00 C ATOM 251 C ASN A 17 1.456 4.938 3.917 1.00 0.00 C ATOM 252 O ASN A 17 1.502 3.929 4.596 1.00 0.00 O ATOM 253 CB ASN A 17 0.939 6.855 5.468 1.00 0.00 C ATOM 254 CG ASN A 17 1.381 8.226 6.041 1.00 0.00 C ATOM 255 OD1 ASN A 17 0.660 8.832 6.805 1.00 0.00 O ATOM 256 ND2 ASN A 17 2.531 8.764 5.717 1.00 0.00 N ATOM 0 H ASN A 17 1.731 8.142 3.555 1.00 0.00 H new ATOM 0 HA ASN A 17 2.908 5.993 5.011 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -0.011 6.971 4.946 1.00 0.00 H new ATOM 0 HB3 ASN A 17 0.768 6.159 6.289 1.00 0.00 H new ATOM 0 HD21 ASN A 17 2.798 9.669 6.105 1.00 0.00 H new ATOM 0 HD22 ASN A 17 3.159 8.278 5.077 1.00 0.00 H new ATOM 263 N LEU A 18 0.978 4.961 2.694 1.00 0.00 N ATOM 264 CA LEU A 18 0.452 3.707 2.061 1.00 0.00 C ATOM 265 C LEU A 18 1.595 3.073 1.263 1.00 0.00 C ATOM 266 O LEU A 18 1.737 1.869 1.244 1.00 0.00 O ATOM 267 CB LEU A 18 -0.728 4.051 1.125 1.00 0.00 C ATOM 268 CG LEU A 18 -1.270 2.758 0.412 1.00 0.00 C ATOM 269 CD1 LEU A 18 -1.768 1.706 1.436 1.00 0.00 C ATOM 270 CD2 LEU A 18 -2.457 3.151 -0.473 1.00 0.00 C ATOM 0 H LEU A 18 0.929 5.794 2.107 1.00 0.00 H new ATOM 0 HA LEU A 18 0.093 3.012 2.820 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -1.529 4.518 1.698 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -0.406 4.776 0.378 1.00 0.00 H new ATOM 0 HG LEU A 18 -0.456 2.325 -0.169 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -2.135 0.827 0.906 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -0.946 1.418 2.091 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -2.574 2.132 2.033 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -2.845 2.265 -0.975 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -3.241 3.591 0.144 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -2.131 3.877 -1.218 1.00 0.00 H new ATOM 282 N LYS A 19 2.390 3.880 0.615 1.00 0.00 N ATOM 283 CA LYS A 19 3.529 3.312 -0.169 1.00 0.00 C ATOM 284 C LYS A 19 4.436 2.618 0.842 1.00 0.00 C ATOM 285 O LYS A 19 4.797 1.476 0.651 1.00 0.00 O ATOM 286 CB LYS A 19 4.301 4.444 -0.876 1.00 0.00 C ATOM 287 CG LYS A 19 3.364 5.251 -1.792 1.00 0.00 C ATOM 288 CD LYS A 19 2.930 4.427 -3.023 1.00 0.00 C ATOM 289 CE LYS A 19 1.846 5.223 -3.766 1.00 0.00 C ATOM 290 NZ LYS A 19 2.371 6.557 -4.171 1.00 0.00 N ATOM 0 H LYS A 19 2.304 4.896 0.592 1.00 0.00 H new ATOM 0 HA LYS A 19 3.179 2.620 -0.935 1.00 0.00 H new ATOM 0 HB2 LYS A 19 4.749 5.104 -0.134 1.00 0.00 H new ATOM 0 HB3 LYS A 19 5.118 4.023 -1.463 1.00 0.00 H new ATOM 0 HG2 LYS A 19 2.482 5.561 -1.231 1.00 0.00 H new ATOM 0 HG3 LYS A 19 3.868 6.160 -2.120 1.00 0.00 H new ATOM 0 HD2 LYS A 19 3.782 4.240 -3.677 1.00 0.00 H new ATOM 0 HD3 LYS A 19 2.546 3.455 -2.715 1.00 0.00 H new ATOM 0 HE2 LYS A 19 1.519 4.671 -4.647 1.00 0.00 H new ATOM 0 HE3 LYS A 19 0.973 5.347 -3.125 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 2.041 6.783 -5.131 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 2.029 7.281 -3.507 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 3.411 6.539 -4.158 1.00 0.00 H new ATOM 304 N THR A 20 4.785 3.321 1.892 1.00 0.00 N ATOM 305 CA THR A 20 5.665 2.718 2.938 1.00 0.00 C ATOM 306 C THR A 20 4.971 1.449 3.426 1.00 0.00 C ATOM 307 O THR A 20 5.617 0.428 3.553 1.00 0.00 O ATOM 308 CB THR A 20 5.837 3.719 4.094 1.00 0.00 C ATOM 309 OG1 THR A 20 6.329 4.910 3.489 1.00 0.00 O ATOM 310 CG2 THR A 20 6.971 3.284 5.038 1.00 0.00 C ATOM 0 H THR A 20 4.499 4.284 2.069 1.00 0.00 H new ATOM 0 HA THR A 20 6.654 2.482 2.545 1.00 0.00 H new ATOM 0 HB THR A 20 4.897 3.813 4.638 1.00 0.00 H new ATOM 0 HG1 THR A 20 5.575 5.465 3.198 1.00 0.00 H new ATOM 0 HG21 THR A 20 7.071 4.009 5.846 1.00 0.00 H new ATOM 0 HG22 THR A 20 6.740 2.304 5.457 1.00 0.00 H new ATOM 0 HG23 THR A 20 7.907 3.230 4.482 1.00 0.00 H new ATOM 318 N HIS A 21 3.687 1.563 3.687 1.00 0.00 N ATOM 319 CA HIS A 21 2.902 0.389 4.162 1.00 0.00 C ATOM 320 C HIS A 21 3.226 -0.803 3.235 1.00 0.00 C ATOM 321 O HIS A 21 3.748 -1.787 3.707 1.00 0.00 O ATOM 322 CB HIS A 21 1.387 0.747 4.124 1.00 0.00 C ATOM 323 CG HIS A 21 0.560 -0.478 4.474 1.00 0.00 C ATOM 324 ND1 HIS A 21 0.281 -0.893 5.667 1.00 0.00 N ATOM 325 CD2 HIS A 21 -0.036 -1.392 3.633 1.00 0.00 C ATOM 326 CE1 HIS A 21 -0.428 -1.974 5.591 1.00 0.00 C ATOM 327 NE2 HIS A 21 -0.644 -2.312 4.345 1.00 0.00 N ATOM 0 H HIS A 21 3.152 2.426 3.589 1.00 0.00 H new ATOM 0 HA HIS A 21 3.159 0.122 5.187 1.00 0.00 H new ATOM 0 HB2 HIS A 21 1.176 1.552 4.828 1.00 0.00 H new ATOM 0 HB3 HIS A 21 1.114 1.110 3.133 1.00 0.00 H new ATOM 0 HD1 HIS A 21 0.574 -0.440 6.532 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -0.007 -1.357 2.554 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -0.794 -2.525 6.445 1.00 0.00 H new ATOM 335 N ILE A 22 2.926 -0.692 1.958 1.00 0.00 N ATOM 336 CA ILE A 22 3.218 -1.812 1.007 1.00 0.00 C ATOM 337 C ILE A 22 4.654 -2.353 1.140 1.00 0.00 C ATOM 338 O ILE A 22 4.832 -3.550 1.222 1.00 0.00 O ATOM 339 CB ILE A 22 2.967 -1.323 -0.460 1.00 0.00 C ATOM 340 CG1 ILE A 22 1.451 -0.978 -0.634 1.00 0.00 C ATOM 341 CG2 ILE A 22 3.377 -2.455 -1.452 1.00 0.00 C ATOM 342 CD1 ILE A 22 1.160 -0.397 -2.035 1.00 0.00 C ATOM 0 H ILE A 22 2.491 0.128 1.536 1.00 0.00 H new ATOM 0 HA ILE A 22 2.548 -2.635 1.257 1.00 0.00 H new ATOM 0 HB ILE A 22 3.562 -0.433 -0.666 1.00 0.00 H new ATOM 0 HG12 ILE A 22 0.852 -1.876 -0.480 1.00 0.00 H new ATOM 0 HG13 ILE A 22 1.150 -0.260 0.129 1.00 0.00 H new ATOM 0 HG21 ILE A 22 3.205 -2.122 -2.475 1.00 0.00 H new ATOM 0 HG22 ILE A 22 4.433 -2.690 -1.320 1.00 0.00 H new ATOM 0 HG23 ILE A 22 2.780 -3.345 -1.255 1.00 0.00 H new ATOM 0 HD11 ILE A 22 0.098 -0.169 -2.121 1.00 0.00 H new ATOM 0 HD12 ILE A 22 1.740 0.515 -2.178 1.00 0.00 H new ATOM 0 HD13 ILE A 22 1.437 -1.126 -2.796 1.00 0.00 H new ATOM 354 N LYS A 23 5.629 -1.482 1.159 1.00 0.00 N ATOM 355 CA LYS A 23 7.051 -1.940 1.280 1.00 0.00 C ATOM 356 C LYS A 23 7.395 -2.724 2.556 1.00 0.00 C ATOM 357 O LYS A 23 7.905 -3.822 2.478 1.00 0.00 O ATOM 358 CB LYS A 23 7.982 -0.693 1.162 1.00 0.00 C ATOM 359 CG LYS A 23 8.323 -0.421 -0.334 1.00 0.00 C ATOM 360 CD LYS A 23 7.039 -0.212 -1.172 1.00 0.00 C ATOM 361 CE LYS A 23 7.391 -0.053 -2.654 1.00 0.00 C ATOM 362 NZ LYS A 23 6.131 0.004 -3.445 1.00 0.00 N ATOM 0 H LYS A 23 5.505 -0.472 1.096 1.00 0.00 H new ATOM 0 HA LYS A 23 7.205 -2.654 0.471 1.00 0.00 H new ATOM 0 HB2 LYS A 23 7.492 0.179 1.596 1.00 0.00 H new ATOM 0 HB3 LYS A 23 8.899 -0.859 1.728 1.00 0.00 H new ATOM 0 HG2 LYS A 23 8.958 0.462 -0.410 1.00 0.00 H new ATOM 0 HG3 LYS A 23 8.892 -1.258 -0.738 1.00 0.00 H new ATOM 0 HD2 LYS A 23 6.368 -1.061 -1.040 1.00 0.00 H new ATOM 0 HD3 LYS A 23 6.507 0.672 -0.821 1.00 0.00 H new ATOM 0 HE2 LYS A 23 7.974 0.855 -2.808 1.00 0.00 H new ATOM 0 HE3 LYS A 23 8.008 -0.888 -2.987 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 6.359 0.112 -4.454 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 5.592 -0.874 -3.304 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 5.560 0.814 -3.130 1.00 0.00 H new ATOM 376 N THR A 24 7.086 -2.128 3.676 1.00 0.00 N ATOM 377 CA THR A 24 7.359 -2.733 5.016 1.00 0.00 C ATOM 378 C THR A 24 6.436 -3.900 5.423 1.00 0.00 C ATOM 379 O THR A 24 6.866 -4.821 6.088 1.00 0.00 O ATOM 380 CB THR A 24 7.256 -1.597 6.057 1.00 0.00 C ATOM 381 OG1 THR A 24 8.225 -0.623 5.682 1.00 0.00 O ATOM 382 CG2 THR A 24 7.690 -2.054 7.459 1.00 0.00 C ATOM 0 H THR A 24 6.639 -1.212 3.720 1.00 0.00 H new ATOM 0 HA THR A 24 8.351 -3.182 4.967 1.00 0.00 H new ATOM 0 HB THR A 24 6.224 -1.247 6.082 1.00 0.00 H new ATOM 0 HG1 THR A 24 8.199 0.125 6.315 1.00 0.00 H new ATOM 0 HG21 THR A 24 7.601 -1.222 8.157 1.00 0.00 H new ATOM 0 HG22 THR A 24 7.052 -2.874 7.788 1.00 0.00 H new ATOM 0 HG23 THR A 24 8.726 -2.391 7.427 1.00 0.00 H new ATOM 390 N LYS A 25 5.199 -3.825 5.008 1.00 0.00 N ATOM 391 CA LYS A 25 4.180 -4.869 5.331 1.00 0.00 C ATOM 392 C LYS A 25 4.004 -5.974 4.283 1.00 0.00 C ATOM 393 O LYS A 25 3.672 -7.082 4.657 1.00 0.00 O ATOM 394 CB LYS A 25 2.808 -4.165 5.541 1.00 0.00 C ATOM 395 CG LYS A 25 2.895 -3.068 6.644 1.00 0.00 C ATOM 396 CD LYS A 25 3.260 -3.620 8.054 1.00 0.00 C ATOM 397 CE LYS A 25 2.131 -4.504 8.642 1.00 0.00 C ATOM 398 NZ LYS A 25 2.014 -5.808 7.924 1.00 0.00 N ATOM 0 H LYS A 25 4.841 -3.057 4.439 1.00 0.00 H new ATOM 0 HA LYS A 25 4.548 -5.372 6.225 1.00 0.00 H new ATOM 0 HB2 LYS A 25 2.481 -3.715 4.604 1.00 0.00 H new ATOM 0 HB3 LYS A 25 2.057 -4.904 5.819 1.00 0.00 H new ATOM 0 HG2 LYS A 25 3.640 -2.329 6.350 1.00 0.00 H new ATOM 0 HG3 LYS A 25 1.938 -2.550 6.704 1.00 0.00 H new ATOM 0 HD2 LYS A 25 4.179 -4.202 7.989 1.00 0.00 H new ATOM 0 HD3 LYS A 25 3.457 -2.787 8.729 1.00 0.00 H new ATOM 0 HE2 LYS A 25 2.327 -4.688 9.698 1.00 0.00 H new ATOM 0 HE3 LYS A 25 1.183 -3.970 8.581 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 1.934 -6.580 8.617 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 1.168 -5.797 7.319 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 2.858 -5.957 7.336 1.00 0.00 H new ATOM 412 N HIS A 26 4.222 -5.674 3.025 1.00 0.00 N ATOM 413 CA HIS A 26 4.049 -6.725 1.966 1.00 0.00 C ATOM 414 C HIS A 26 5.274 -7.042 1.092 1.00 0.00 C ATOM 415 O HIS A 26 5.893 -8.077 1.235 1.00 0.00 O ATOM 416 CB HIS A 26 2.869 -6.264 1.088 1.00 0.00 C ATOM 417 CG HIS A 26 1.641 -6.043 1.977 1.00 0.00 C ATOM 418 ND1 HIS A 26 1.099 -6.946 2.727 1.00 0.00 N ATOM 419 CD2 HIS A 26 0.864 -4.915 2.176 1.00 0.00 C ATOM 420 CE1 HIS A 26 0.076 -6.447 3.345 1.00 0.00 C ATOM 421 NE2 HIS A 26 -0.102 -5.188 3.029 1.00 0.00 N ATOM 0 H HIS A 26 4.510 -4.756 2.685 1.00 0.00 H new ATOM 0 HA HIS A 26 3.875 -7.669 2.482 1.00 0.00 H new ATOM 0 HB2 HIS A 26 3.126 -5.343 0.566 1.00 0.00 H new ATOM 0 HB3 HIS A 26 2.652 -7.013 0.326 1.00 0.00 H new ATOM 0 HD1 HIS A 26 1.428 -7.907 2.818 1.00 0.00 H new ATOM 0 HD2 HIS A 26 1.025 -3.957 1.704 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -0.550 -6.998 4.032 1.00 0.00 H new ATOM 429 N SER A 27 5.558 -6.120 0.212 1.00 0.00 N ATOM 430 CA SER A 27 6.695 -6.196 -0.761 1.00 0.00 C ATOM 431 C SER A 27 7.957 -6.918 -0.274 1.00 0.00 C ATOM 432 O SER A 27 8.407 -7.868 -0.887 1.00 0.00 O ATOM 433 CB SER A 27 7.056 -4.767 -1.178 1.00 0.00 C ATOM 434 OG SER A 27 7.892 -4.937 -2.312 1.00 0.00 O ATOM 0 H SER A 27 5.013 -5.262 0.123 1.00 0.00 H new ATOM 0 HA SER A 27 6.337 -6.807 -1.589 1.00 0.00 H new ATOM 0 HB2 SER A 27 6.166 -4.186 -1.422 1.00 0.00 H new ATOM 0 HB3 SER A 27 7.573 -4.237 -0.378 1.00 0.00 H new ATOM 0 HG SER A 27 8.297 -4.077 -2.552 1.00 0.00 H new ATOM 440 N LYS A 28 8.469 -6.422 0.819 1.00 0.00 N ATOM 441 CA LYS A 28 9.703 -6.977 1.462 1.00 0.00 C ATOM 442 C LYS A 28 10.834 -7.172 0.429 1.00 0.00 C ATOM 443 O LYS A 28 11.305 -8.268 0.189 1.00 0.00 O ATOM 444 CB LYS A 28 9.332 -8.322 2.142 1.00 0.00 C ATOM 445 CG LYS A 28 8.337 -8.051 3.304 1.00 0.00 C ATOM 446 CD LYS A 28 7.791 -9.381 3.877 1.00 0.00 C ATOM 447 CE LYS A 28 8.920 -10.226 4.495 1.00 0.00 C ATOM 448 NZ LYS A 28 8.366 -11.511 5.008 1.00 0.00 N ATOM 0 H LYS A 28 8.069 -5.624 1.314 1.00 0.00 H new ATOM 0 HA LYS A 28 10.076 -6.274 2.207 1.00 0.00 H new ATOM 0 HB2 LYS A 28 8.884 -8.999 1.415 1.00 0.00 H new ATOM 0 HB3 LYS A 28 10.229 -8.810 2.522 1.00 0.00 H new ATOM 0 HG2 LYS A 28 8.835 -7.487 4.092 1.00 0.00 H new ATOM 0 HG3 LYS A 28 7.511 -7.437 2.946 1.00 0.00 H new ATOM 0 HD2 LYS A 28 7.035 -9.171 4.633 1.00 0.00 H new ATOM 0 HD3 LYS A 28 7.301 -9.947 3.085 1.00 0.00 H new ATOM 0 HE2 LYS A 28 9.689 -10.423 3.748 1.00 0.00 H new ATOM 0 HE3 LYS A 28 9.397 -9.675 5.306 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 9.132 -12.078 5.424 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 7.647 -11.314 5.734 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 7.931 -12.039 4.225 1.00 0.00 H new ATOM 462 N GLU A 29 11.215 -6.059 -0.146 1.00 0.00 N ATOM 463 CA GLU A 29 12.301 -6.028 -1.178 1.00 0.00 C ATOM 464 C GLU A 29 13.454 -5.155 -0.654 1.00 0.00 C ATOM 465 O GLU A 29 14.599 -5.526 -0.800 1.00 0.00 O ATOM 466 CB GLU A 29 11.735 -5.454 -2.512 1.00 0.00 C ATOM 467 CG GLU A 29 11.167 -4.019 -2.350 1.00 0.00 C ATOM 468 CD GLU A 29 10.661 -3.488 -3.704 1.00 0.00 C ATOM 469 OE1 GLU A 29 9.802 -4.145 -4.274 1.00 0.00 O ATOM 470 OE2 GLU A 29 11.166 -2.449 -4.095 1.00 0.00 O ATOM 0 H GLU A 29 10.809 -5.147 0.061 1.00 0.00 H new ATOM 0 HA GLU A 29 12.673 -7.035 -1.369 1.00 0.00 H new ATOM 0 HB2 GLU A 29 12.524 -5.446 -3.264 1.00 0.00 H new ATOM 0 HB3 GLU A 29 10.949 -6.112 -2.882 1.00 0.00 H new ATOM 0 HG2 GLU A 29 10.352 -4.023 -1.626 1.00 0.00 H new ATOM 0 HG3 GLU A 29 11.939 -3.357 -1.958 1.00 0.00 H new ATOM 477 N LYS A 30 13.070 -4.036 -0.073 1.00 0.00 N ATOM 478 CA LYS A 30 13.958 -2.979 0.537 1.00 0.00 C ATOM 479 C LYS A 30 13.855 -1.691 -0.292 1.00 0.00 C ATOM 480 O LYS A 30 12.857 -1.395 -0.921 1.00 0.00 O ATOM 481 CB LYS A 30 15.462 -3.403 0.571 1.00 0.00 C ATOM 482 CG LYS A 30 16.289 -2.350 1.362 1.00 0.00 C ATOM 483 CD LYS A 30 17.787 -2.756 1.460 1.00 0.00 C ATOM 484 CE LYS A 30 17.957 -4.166 2.082 1.00 0.00 C ATOM 485 NZ LYS A 30 17.258 -4.253 3.397 1.00 0.00 N ATOM 0 H LYS A 30 12.082 -3.795 0.008 1.00 0.00 H new ATOM 0 HA LYS A 30 13.617 -2.832 1.562 1.00 0.00 H new ATOM 0 HB2 LYS A 30 15.562 -4.383 1.038 1.00 0.00 H new ATOM 0 HB3 LYS A 30 15.847 -3.493 -0.445 1.00 0.00 H new ATOM 0 HG2 LYS A 30 16.206 -1.379 0.874 1.00 0.00 H new ATOM 0 HG3 LYS A 30 15.875 -2.239 2.364 1.00 0.00 H new ATOM 0 HD2 LYS A 30 18.235 -2.740 0.466 1.00 0.00 H new ATOM 0 HD3 LYS A 30 18.324 -2.024 2.064 1.00 0.00 H new ATOM 0 HE2 LYS A 30 17.558 -4.919 1.402 1.00 0.00 H new ATOM 0 HE3 LYS A 30 19.017 -4.385 2.213 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 17.522 -5.139 3.873 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 17.534 -3.445 3.991 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 16.229 -4.235 3.245 1.00 0.00 H new TER 499 LYS A 30 HETATM 500 ZN ZN A 31 -1.532 -3.876 3.493 1.00 0.00 ZN