USER MOD reduce.3.24.130724 H: found=0, std=0, add=248, rem=0, adj=14 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 17 ASN : amide:sc= -1.43! K(o=-1.3!,f=-0.12) USER MOD Set 1.2: A 20 THR OG1 : rot 61:sc= 0.0957 USER MOD Set 2.1: A 6 GLN : amide:sc= -0.288 K(o=0.11,f=0.8) USER MOD Set 2.2: A 7 TYR OH : rot 121:sc= 0.393 USER MOD Set 3.1: A 1 LYS N :NH3+ -114:sc= 0.366 (180deg=-0.398) USER MOD Set 3.2: A 3 TYR OH : rot 180:sc= 0.283 USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0.00245 USER MOD Single : A 4 GLN : amide:sc= -6! K(o=-6!,f=-1.5) USER MOD Single : A 12 SER OG : rot 156:sc= -0.69 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+ 161:sc= -0.06 (180deg=-0.521) USER MOD Single : A 23 LYS NZ :NH3+ 163:sc= -0.035 (180deg=-0.354) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 159:sc= -0.0737 (180deg=-0.513) USER MOD Single : A 27 SER OG : rot 180:sc= -0.305 USER MOD Single : A 28 LYS NZ :NH3+ -106:sc= -0.965 (180deg=-1.98!) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -7.959 11.353 -1.714 1.00 0.00 N ATOM 2 CA LYS A 1 -8.373 10.263 -0.781 1.00 0.00 C ATOM 3 C LYS A 1 -9.611 9.527 -1.345 1.00 0.00 C ATOM 4 O LYS A 1 -10.317 10.083 -2.165 1.00 0.00 O ATOM 5 CB LYS A 1 -8.712 10.877 0.605 1.00 0.00 C ATOM 6 CG LYS A 1 -9.929 11.838 0.489 1.00 0.00 C ATOM 7 CD LYS A 1 -10.235 12.511 1.842 1.00 0.00 C ATOM 8 CE LYS A 1 -9.113 13.491 2.236 1.00 0.00 C ATOM 9 NZ LYS A 1 -9.451 14.151 3.527 1.00 0.00 N ATOM 0 H1 LYS A 1 -7.027 11.130 -2.117 1.00 0.00 H new ATOM 0 H2 LYS A 1 -8.656 11.437 -2.481 1.00 0.00 H new ATOM 0 H3 LYS A 1 -7.905 12.253 -1.195 1.00 0.00 H new ATOM 0 HA LYS A 1 -7.557 9.548 -0.674 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -8.935 10.082 1.317 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -7.848 11.419 0.991 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -9.724 12.601 -0.262 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -10.803 11.283 0.149 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -11.184 13.044 1.781 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -10.346 11.750 2.614 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -8.167 12.958 2.326 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -8.983 14.242 1.456 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -8.691 14.811 3.789 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -10.344 14.674 3.426 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -9.554 13.430 4.269 1.00 0.00 H new ATOM 25 N THR A 2 -9.895 8.311 -0.941 1.00 0.00 N ATOM 26 CA THR A 2 -9.079 7.552 0.064 1.00 0.00 C ATOM 27 C THR A 2 -8.247 6.515 -0.691 1.00 0.00 C ATOM 28 O THR A 2 -8.504 6.252 -1.851 1.00 0.00 O ATOM 29 CB THR A 2 -10.030 6.856 1.071 1.00 0.00 C ATOM 30 OG1 THR A 2 -10.930 6.074 0.293 1.00 0.00 O ATOM 31 CG2 THR A 2 -10.926 7.875 1.797 1.00 0.00 C ATOM 0 H THR A 2 -10.700 7.788 -1.285 1.00 0.00 H new ATOM 0 HA THR A 2 -8.419 8.221 0.617 1.00 0.00 H new ATOM 0 HB THR A 2 -9.432 6.297 1.791 1.00 0.00 H new ATOM 0 HG1 THR A 2 -11.556 5.609 0.886 1.00 0.00 H new ATOM 0 HG21 THR A 2 -11.580 7.352 2.495 1.00 0.00 H new ATOM 0 HG22 THR A 2 -10.303 8.583 2.344 1.00 0.00 H new ATOM 0 HG23 THR A 2 -11.531 8.413 1.067 1.00 0.00 H new ATOM 39 N TYR A 3 -7.277 5.953 -0.016 1.00 0.00 N ATOM 40 CA TYR A 3 -6.397 4.935 -0.645 1.00 0.00 C ATOM 41 C TYR A 3 -6.501 3.642 0.171 1.00 0.00 C ATOM 42 O TYR A 3 -6.350 3.662 1.377 1.00 0.00 O ATOM 43 CB TYR A 3 -4.967 5.505 -0.638 1.00 0.00 C ATOM 44 CG TYR A 3 -4.970 6.948 -1.181 1.00 0.00 C ATOM 45 CD1 TYR A 3 -5.455 7.236 -2.443 1.00 0.00 C ATOM 46 CD2 TYR A 3 -4.494 7.986 -0.400 1.00 0.00 C ATOM 47 CE1 TYR A 3 -5.465 8.532 -2.913 1.00 0.00 C ATOM 48 CE2 TYR A 3 -4.504 9.279 -0.872 1.00 0.00 C ATOM 49 CZ TYR A 3 -4.991 9.564 -2.130 1.00 0.00 C ATOM 50 OH TYR A 3 -5.009 10.863 -2.600 1.00 0.00 O ATOM 0 H TYR A 3 -7.058 6.163 0.958 1.00 0.00 H new ATOM 0 HA TYR A 3 -6.684 4.708 -1.672 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -4.566 5.490 0.375 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -4.315 4.880 -1.248 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -5.830 6.438 -3.067 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -4.111 7.780 0.589 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -5.847 8.741 -3.901 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -4.127 10.078 -0.251 1.00 0.00 H new ATOM 0 HH TYR A 3 -4.639 11.463 -1.919 1.00 0.00 H new ATOM 60 N GLN A 4 -6.754 2.564 -0.525 1.00 0.00 N ATOM 61 CA GLN A 4 -6.887 1.224 0.128 1.00 0.00 C ATOM 62 C GLN A 4 -5.780 0.307 -0.406 1.00 0.00 C ATOM 63 O GLN A 4 -5.485 0.301 -1.585 1.00 0.00 O ATOM 64 CB GLN A 4 -8.301 0.670 -0.206 1.00 0.00 C ATOM 65 CG GLN A 4 -8.481 -0.819 0.200 1.00 0.00 C ATOM 66 CD GLN A 4 -8.201 -1.039 1.688 1.00 0.00 C ATOM 67 OE1 GLN A 4 -8.853 -0.498 2.556 1.00 0.00 O ATOM 68 NE2 GLN A 4 -7.229 -1.841 2.021 1.00 0.00 N ATOM 0 H GLN A 4 -6.877 2.554 -1.538 1.00 0.00 H new ATOM 0 HA GLN A 4 -6.780 1.288 1.211 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -9.052 1.273 0.305 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -8.482 0.774 -1.276 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -9.498 -1.138 -0.030 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -7.810 -1.441 -0.392 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -6.676 -2.300 1.297 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -7.022 -2.010 3.005 1.00 0.00 H new ATOM 77 N CYS A 5 -5.205 -0.437 0.503 1.00 0.00 N ATOM 78 CA CYS A 5 -4.107 -1.390 0.157 1.00 0.00 C ATOM 79 C CYS A 5 -4.573 -2.415 -0.888 1.00 0.00 C ATOM 80 O CYS A 5 -5.760 -2.648 -1.026 1.00 0.00 O ATOM 81 CB CYS A 5 -3.678 -2.082 1.452 1.00 0.00 C ATOM 82 SG CYS A 5 -2.367 -3.319 1.315 1.00 0.00 S ATOM 0 H CYS A 5 -5.456 -0.424 1.492 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.266 -0.855 -0.285 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.351 -1.316 2.155 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.554 -2.562 1.888 1.00 0.00 H new ATOM 87 N GLN A 6 -3.628 -2.997 -1.582 1.00 0.00 N ATOM 88 CA GLN A 6 -3.949 -4.016 -2.636 1.00 0.00 C ATOM 89 C GLN A 6 -3.349 -5.385 -2.266 1.00 0.00 C ATOM 90 O GLN A 6 -3.028 -6.188 -3.122 1.00 0.00 O ATOM 91 CB GLN A 6 -3.375 -3.484 -3.980 1.00 0.00 C ATOM 92 CG GLN A 6 -1.834 -3.355 -3.885 1.00 0.00 C ATOM 93 CD GLN A 6 -1.210 -2.752 -5.151 1.00 0.00 C ATOM 94 OE1 GLN A 6 -0.004 -2.794 -5.306 1.00 0.00 O ATOM 95 NE2 GLN A 6 -1.956 -2.190 -6.064 1.00 0.00 N ATOM 0 H GLN A 6 -2.633 -2.809 -1.464 1.00 0.00 H new ATOM 0 HA GLN A 6 -5.026 -4.162 -2.723 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -3.642 -4.160 -4.792 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -3.815 -2.515 -4.215 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -1.578 -2.733 -3.027 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -1.402 -4.339 -3.705 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -2.968 -2.150 -5.942 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -1.527 -1.791 -6.899 1.00 0.00 H new ATOM 104 N TYR A 7 -3.224 -5.592 -0.981 1.00 0.00 N ATOM 105 CA TYR A 7 -2.664 -6.862 -0.424 1.00 0.00 C ATOM 106 C TYR A 7 -3.602 -7.302 0.707 1.00 0.00 C ATOM 107 O TYR A 7 -4.141 -8.390 0.690 1.00 0.00 O ATOM 108 CB TYR A 7 -1.254 -6.578 0.104 1.00 0.00 C ATOM 109 CG TYR A 7 -0.358 -6.069 -1.038 1.00 0.00 C ATOM 110 CD1 TYR A 7 0.169 -6.943 -1.969 1.00 0.00 C ATOM 111 CD2 TYR A 7 -0.076 -4.722 -1.151 1.00 0.00 C ATOM 112 CE1 TYR A 7 0.966 -6.474 -2.995 1.00 0.00 C ATOM 113 CE2 TYR A 7 0.719 -4.257 -2.175 1.00 0.00 C ATOM 114 CZ TYR A 7 1.246 -5.127 -3.104 1.00 0.00 C ATOM 115 OH TYR A 7 2.038 -4.649 -4.129 1.00 0.00 O ATOM 0 H TYR A 7 -3.496 -4.911 -0.271 1.00 0.00 H new ATOM 0 HA TYR A 7 -2.595 -7.651 -1.173 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -1.298 -5.836 0.901 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -0.829 -7.484 0.535 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -0.043 -7.999 -1.894 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -0.482 -4.027 -0.431 1.00 0.00 H new ATOM 0 HE1 TYR A 7 1.373 -7.166 -3.717 1.00 0.00 H new ATOM 0 HE2 TYR A 7 0.931 -3.201 -2.250 1.00 0.00 H new ATOM 0 HH TYR A 7 1.531 -3.998 -4.658 1.00 0.00 H new ATOM 125 N CYS A 8 -3.751 -6.409 1.658 1.00 0.00 N ATOM 126 CA CYS A 8 -4.630 -6.644 2.848 1.00 0.00 C ATOM 127 C CYS A 8 -5.711 -5.558 2.837 1.00 0.00 C ATOM 128 O CYS A 8 -5.930 -4.925 1.821 1.00 0.00 O ATOM 129 CB CYS A 8 -3.825 -6.528 4.154 1.00 0.00 C ATOM 130 SG CYS A 8 -3.220 -4.891 4.634 1.00 0.00 S ATOM 0 H CYS A 8 -3.286 -5.501 1.657 1.00 0.00 H new ATOM 0 HA CYS A 8 -5.060 -7.644 2.798 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -4.448 -6.905 4.965 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.965 -7.193 4.077 1.00 0.00 H new ATOM 135 N GLU A 9 -6.349 -5.382 3.968 1.00 0.00 N ATOM 136 CA GLU A 9 -7.419 -4.350 4.066 1.00 0.00 C ATOM 137 C GLU A 9 -6.996 -3.234 5.036 1.00 0.00 C ATOM 138 O GLU A 9 -7.570 -3.017 6.086 1.00 0.00 O ATOM 139 CB GLU A 9 -8.737 -5.047 4.530 1.00 0.00 C ATOM 140 CG GLU A 9 -9.946 -4.077 4.326 1.00 0.00 C ATOM 141 CD GLU A 9 -10.181 -3.690 2.839 1.00 0.00 C ATOM 142 OE1 GLU A 9 -9.615 -4.317 1.954 1.00 0.00 O ATOM 143 OE2 GLU A 9 -10.949 -2.757 2.663 1.00 0.00 O ATOM 0 H GLU A 9 -6.173 -5.908 4.824 1.00 0.00 H new ATOM 0 HA GLU A 9 -7.587 -3.884 3.095 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -8.894 -5.964 3.962 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -8.659 -5.331 5.579 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -10.848 -4.545 4.719 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -9.778 -3.171 4.908 1.00 0.00 H new ATOM 150 N PHE A 10 -5.962 -2.566 4.598 1.00 0.00 N ATOM 151 CA PHE A 10 -5.348 -1.420 5.339 1.00 0.00 C ATOM 152 C PHE A 10 -5.862 -0.188 4.577 1.00 0.00 C ATOM 153 O PHE A 10 -5.668 -0.103 3.382 1.00 0.00 O ATOM 154 CB PHE A 10 -3.801 -1.526 5.254 1.00 0.00 C ATOM 155 CG PHE A 10 -3.130 -0.196 5.673 1.00 0.00 C ATOM 156 CD1 PHE A 10 -2.855 0.100 6.998 1.00 0.00 C ATOM 157 CD2 PHE A 10 -2.805 0.736 4.701 1.00 0.00 C ATOM 158 CE1 PHE A 10 -2.267 1.305 7.338 1.00 0.00 C ATOM 159 CE2 PHE A 10 -2.219 1.940 5.043 1.00 0.00 C ATOM 160 CZ PHE A 10 -1.951 2.224 6.357 1.00 0.00 C ATOM 0 H PHE A 10 -5.496 -2.778 3.716 1.00 0.00 H new ATOM 0 HA PHE A 10 -5.603 -1.387 6.398 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -3.452 -2.332 5.899 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -3.506 -1.782 4.236 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -3.101 -0.614 7.770 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -3.012 0.519 3.663 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -2.055 1.528 8.373 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -1.972 2.658 4.275 1.00 0.00 H new ATOM 0 HZ PHE A 10 -1.493 3.165 6.625 1.00 0.00 H new ATOM 170 N ARG A 11 -6.493 0.720 5.278 1.00 0.00 N ATOM 171 CA ARG A 11 -7.031 1.953 4.615 1.00 0.00 C ATOM 172 C ARG A 11 -6.381 3.214 5.193 1.00 0.00 C ATOM 173 O ARG A 11 -6.277 3.364 6.396 1.00 0.00 O ATOM 174 CB ARG A 11 -8.569 1.991 4.819 1.00 0.00 C ATOM 175 CG ARG A 11 -8.948 2.077 6.320 1.00 0.00 C ATOM 176 CD ARG A 11 -10.476 2.043 6.470 1.00 0.00 C ATOM 177 NE ARG A 11 -10.785 2.256 7.922 1.00 0.00 N ATOM 178 CZ ARG A 11 -11.500 3.269 8.348 1.00 0.00 C ATOM 179 NH1 ARG A 11 -11.722 4.308 7.586 1.00 0.00 N ATOM 180 NH2 ARG A 11 -11.982 3.206 9.559 1.00 0.00 N ATOM 0 H ARG A 11 -6.660 0.663 6.283 1.00 0.00 H new ATOM 0 HA ARG A 11 -6.798 1.924 3.551 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -8.985 2.848 4.289 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -9.016 1.098 4.382 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -8.501 1.247 6.866 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -8.551 2.995 6.754 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -10.940 2.819 5.860 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -10.875 1.088 6.128 1.00 0.00 H new ATOM 0 HE ARG A 11 -10.425 1.588 8.604 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -11.336 4.340 6.642 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -12.281 5.087 7.935 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -11.798 2.388 10.139 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -12.543 3.975 9.925 1.00 0.00 H new ATOM 194 N SER A 12 -5.959 4.081 4.306 1.00 0.00 N ATOM 195 CA SER A 12 -5.304 5.360 4.722 1.00 0.00 C ATOM 196 C SER A 12 -5.680 6.459 3.730 1.00 0.00 C ATOM 197 O SER A 12 -6.247 6.190 2.690 1.00 0.00 O ATOM 198 CB SER A 12 -3.782 5.080 4.766 1.00 0.00 C ATOM 199 OG SER A 12 -3.709 4.077 5.759 1.00 0.00 O ATOM 0 H SER A 12 -6.042 3.955 3.297 1.00 0.00 H new ATOM 0 HA SER A 12 -5.630 5.705 5.703 1.00 0.00 H new ATOM 0 HB2 SER A 12 -3.400 4.735 3.805 1.00 0.00 H new ATOM 0 HB3 SER A 12 -3.209 5.967 5.036 1.00 0.00 H new ATOM 0 HG SER A 12 -2.893 3.549 5.632 1.00 0.00 H new ATOM 205 N ALA A 13 -5.362 7.678 4.074 1.00 0.00 N ATOM 206 CA ALA A 13 -5.683 8.827 3.173 1.00 0.00 C ATOM 207 C ALA A 13 -4.440 9.714 3.098 1.00 0.00 C ATOM 208 O ALA A 13 -4.520 10.928 3.171 1.00 0.00 O ATOM 209 CB ALA A 13 -6.889 9.582 3.765 1.00 0.00 C ATOM 0 H ALA A 13 -4.892 7.930 4.943 1.00 0.00 H new ATOM 0 HA ALA A 13 -5.946 8.503 2.166 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -7.141 10.426 3.123 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -7.743 8.908 3.831 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -6.637 9.947 4.761 1.00 0.00 H new ATOM 215 N ASP A 14 -3.317 9.058 2.944 1.00 0.00 N ATOM 216 CA ASP A 14 -2.015 9.789 2.858 1.00 0.00 C ATOM 217 C ASP A 14 -1.438 9.634 1.446 1.00 0.00 C ATOM 218 O ASP A 14 -1.326 10.613 0.736 1.00 0.00 O ATOM 219 CB ASP A 14 -1.091 9.184 3.946 1.00 0.00 C ATOM 220 CG ASP A 14 0.253 9.933 4.017 1.00 0.00 C ATOM 221 OD1 ASP A 14 0.990 9.817 3.057 1.00 0.00 O ATOM 222 OD2 ASP A 14 0.469 10.580 5.031 1.00 0.00 O ATOM 0 H ASP A 14 -3.246 8.043 2.874 1.00 0.00 H new ATOM 0 HA ASP A 14 -2.126 10.859 3.034 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -1.588 9.231 4.915 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -0.912 8.131 3.730 1.00 0.00 H new ATOM 227 N SER A 15 -1.102 8.407 1.122 1.00 0.00 N ATOM 228 CA SER A 15 -0.515 7.962 -0.191 1.00 0.00 C ATOM 229 C SER A 15 0.952 7.618 0.066 1.00 0.00 C ATOM 230 O SER A 15 1.341 6.473 -0.053 1.00 0.00 O ATOM 231 CB SER A 15 -0.565 9.069 -1.290 1.00 0.00 C ATOM 232 OG SER A 15 -0.067 8.415 -2.450 1.00 0.00 O ATOM 0 H SER A 15 -1.223 7.631 1.773 1.00 0.00 H new ATOM 0 HA SER A 15 -1.098 7.116 -0.555 1.00 0.00 H new ATOM 0 HB2 SER A 15 -1.580 9.437 -1.442 1.00 0.00 H new ATOM 0 HB3 SER A 15 0.048 9.929 -1.021 1.00 0.00 H new ATOM 0 HG SER A 15 -0.063 9.042 -3.203 1.00 0.00 H new ATOM 238 N SER A 16 1.731 8.614 0.416 1.00 0.00 N ATOM 239 CA SER A 16 3.187 8.395 0.699 1.00 0.00 C ATOM 240 C SER A 16 3.354 7.248 1.701 1.00 0.00 C ATOM 241 O SER A 16 4.187 6.380 1.545 1.00 0.00 O ATOM 242 CB SER A 16 3.801 9.683 1.282 1.00 0.00 C ATOM 243 OG SER A 16 3.525 10.686 0.314 1.00 0.00 O ATOM 0 H SER A 16 1.418 9.579 0.519 1.00 0.00 H new ATOM 0 HA SER A 16 3.697 8.138 -0.229 1.00 0.00 H new ATOM 0 HB2 SER A 16 3.358 9.931 2.246 1.00 0.00 H new ATOM 0 HB3 SER A 16 4.873 9.573 1.443 1.00 0.00 H new ATOM 0 HG SER A 16 3.888 11.544 0.619 1.00 0.00 H new ATOM 249 N ASN A 17 2.516 7.293 2.701 1.00 0.00 N ATOM 250 CA ASN A 17 2.533 6.261 3.774 1.00 0.00 C ATOM 251 C ASN A 17 1.775 4.992 3.397 1.00 0.00 C ATOM 252 O ASN A 17 1.908 4.004 4.087 1.00 0.00 O ATOM 253 CB ASN A 17 1.958 6.918 5.041 1.00 0.00 C ATOM 254 CG ASN A 17 2.951 7.993 5.535 1.00 0.00 C ATOM 255 OD1 ASN A 17 2.581 8.897 6.259 1.00 0.00 O ATOM 256 ND2 ASN A 17 4.213 7.946 5.185 1.00 0.00 N ATOM 0 H ASN A 17 1.807 8.016 2.820 1.00 0.00 H new ATOM 0 HA ASN A 17 3.557 5.926 3.942 1.00 0.00 H new ATOM 0 HB2 ASN A 17 0.989 7.369 4.827 1.00 0.00 H new ATOM 0 HB3 ASN A 17 1.796 6.168 5.816 1.00 0.00 H new ATOM 0 HD21 ASN A 17 4.862 8.659 5.519 1.00 0.00 H new ATOM 0 HD22 ASN A 17 4.546 7.197 4.578 1.00 0.00 H new ATOM 263 N LEU A 18 1.007 5.018 2.333 1.00 0.00 N ATOM 264 CA LEU A 18 0.270 3.770 1.941 1.00 0.00 C ATOM 265 C LEU A 18 1.372 2.974 1.230 1.00 0.00 C ATOM 266 O LEU A 18 1.507 1.782 1.412 1.00 0.00 O ATOM 267 CB LEU A 18 -0.888 4.075 0.959 1.00 0.00 C ATOM 268 CG LEU A 18 -1.553 2.732 0.477 1.00 0.00 C ATOM 269 CD1 LEU A 18 -2.010 1.850 1.663 1.00 0.00 C ATOM 270 CD2 LEU A 18 -2.808 3.055 -0.345 1.00 0.00 C ATOM 0 H LEU A 18 0.859 5.828 1.731 1.00 0.00 H new ATOM 0 HA LEU A 18 -0.195 3.257 2.783 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -1.633 4.705 1.446 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -0.511 4.632 0.101 1.00 0.00 H new ATOM 0 HG LEU A 18 -0.804 2.197 -0.106 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -2.463 0.934 1.282 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -1.149 1.599 2.283 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -2.741 2.395 2.261 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -3.272 2.127 -0.681 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -3.514 3.611 0.272 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -2.531 3.656 -1.211 1.00 0.00 H new ATOM 282 N LYS A 19 2.137 3.668 0.425 1.00 0.00 N ATOM 283 CA LYS A 19 3.254 3.005 -0.307 1.00 0.00 C ATOM 284 C LYS A 19 4.173 2.481 0.801 1.00 0.00 C ATOM 285 O LYS A 19 4.614 1.355 0.737 1.00 0.00 O ATOM 286 CB LYS A 19 3.984 4.038 -1.189 1.00 0.00 C ATOM 287 CG LYS A 19 2.990 4.625 -2.225 1.00 0.00 C ATOM 288 CD LYS A 19 3.672 5.710 -3.096 1.00 0.00 C ATOM 289 CE LYS A 19 4.723 5.090 -4.039 1.00 0.00 C ATOM 290 NZ LYS A 19 4.079 4.108 -4.957 1.00 0.00 N ATOM 0 H LYS A 19 2.034 4.667 0.244 1.00 0.00 H new ATOM 0 HA LYS A 19 2.919 2.207 -0.970 1.00 0.00 H new ATOM 0 HB2 LYS A 19 4.394 4.836 -0.570 1.00 0.00 H new ATOM 0 HB3 LYS A 19 4.824 3.567 -1.700 1.00 0.00 H new ATOM 0 HG2 LYS A 19 2.611 3.827 -2.863 1.00 0.00 H new ATOM 0 HG3 LYS A 19 2.132 5.055 -1.708 1.00 0.00 H new ATOM 0 HD2 LYS A 19 2.919 6.236 -3.683 1.00 0.00 H new ATOM 0 HD3 LYS A 19 4.148 6.450 -2.453 1.00 0.00 H new ATOM 0 HE2 LYS A 19 5.210 5.875 -4.618 1.00 0.00 H new ATOM 0 HE3 LYS A 19 5.500 4.597 -3.455 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 4.698 3.941 -5.776 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 3.922 3.212 -4.453 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 3.167 4.485 -5.284 1.00 0.00 H new ATOM 304 N THR A 20 4.445 3.305 1.790 1.00 0.00 N ATOM 305 CA THR A 20 5.325 2.872 2.929 1.00 0.00 C ATOM 306 C THR A 20 4.741 1.555 3.471 1.00 0.00 C ATOM 307 O THR A 20 5.436 0.558 3.526 1.00 0.00 O ATOM 308 CB THR A 20 5.322 3.956 4.050 1.00 0.00 C ATOM 309 OG1 THR A 20 5.693 5.189 3.448 1.00 0.00 O ATOM 310 CG2 THR A 20 6.436 3.702 5.079 1.00 0.00 C ATOM 0 H THR A 20 4.095 4.261 1.858 1.00 0.00 H new ATOM 0 HA THR A 20 6.354 2.736 2.596 1.00 0.00 H new ATOM 0 HB THR A 20 4.339 3.949 4.521 1.00 0.00 H new ATOM 0 HG1 THR A 20 5.043 5.422 2.753 1.00 0.00 H new ATOM 0 HG21 THR A 20 6.406 4.476 5.846 1.00 0.00 H new ATOM 0 HG22 THR A 20 6.288 2.726 5.542 1.00 0.00 H new ATOM 0 HG23 THR A 20 7.405 3.724 4.580 1.00 0.00 H new ATOM 318 N HIS A 21 3.486 1.603 3.861 1.00 0.00 N ATOM 319 CA HIS A 21 2.778 0.399 4.400 1.00 0.00 C ATOM 320 C HIS A 21 3.159 -0.814 3.527 1.00 0.00 C ATOM 321 O HIS A 21 3.682 -1.777 4.039 1.00 0.00 O ATOM 322 CB HIS A 21 1.248 0.683 4.370 1.00 0.00 C ATOM 323 CG HIS A 21 0.461 -0.605 4.607 1.00 0.00 C ATOM 324 ND1 HIS A 21 0.196 -1.144 5.752 1.00 0.00 N ATOM 325 CD2 HIS A 21 -0.105 -1.455 3.680 1.00 0.00 C ATOM 326 CE1 HIS A 21 -0.476 -2.238 5.569 1.00 0.00 C ATOM 327 NE2 HIS A 21 -0.681 -2.465 4.295 1.00 0.00 N ATOM 0 H HIS A 21 2.913 2.446 3.826 1.00 0.00 H new ATOM 0 HA HIS A 21 3.064 0.181 5.429 1.00 0.00 H new ATOM 0 HB2 HIS A 21 0.993 1.418 5.134 1.00 0.00 H new ATOM 0 HB3 HIS A 21 0.971 1.114 3.408 1.00 0.00 H new ATOM 0 HD1 HIS A 21 0.473 -0.767 6.659 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -0.079 -1.313 2.610 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -0.822 -2.880 6.365 1.00 0.00 H new ATOM 335 N ILE A 22 2.897 -0.736 2.245 1.00 0.00 N ATOM 336 CA ILE A 22 3.244 -1.867 1.326 1.00 0.00 C ATOM 337 C ILE A 22 4.702 -2.355 1.518 1.00 0.00 C ATOM 338 O ILE A 22 4.921 -3.538 1.671 1.00 0.00 O ATOM 339 CB ILE A 22 2.991 -1.382 -0.139 1.00 0.00 C ATOM 340 CG1 ILE A 22 1.455 -1.129 -0.315 1.00 0.00 C ATOM 341 CG2 ILE A 22 3.473 -2.466 -1.141 1.00 0.00 C ATOM 342 CD1 ILE A 22 1.148 -0.433 -1.658 1.00 0.00 C ATOM 0 H ILE A 22 2.456 0.065 1.793 1.00 0.00 H new ATOM 0 HA ILE A 22 2.616 -2.728 1.555 1.00 0.00 H new ATOM 0 HB ILE A 22 3.543 -0.462 -0.334 1.00 0.00 H new ATOM 0 HG12 ILE A 22 0.921 -2.078 -0.265 1.00 0.00 H new ATOM 0 HG13 ILE A 22 1.090 -0.514 0.507 1.00 0.00 H new ATOM 0 HG21 ILE A 22 3.295 -2.124 -2.161 1.00 0.00 H new ATOM 0 HG22 ILE A 22 4.539 -2.644 -0.999 1.00 0.00 H new ATOM 0 HG23 ILE A 22 2.924 -3.392 -0.968 1.00 0.00 H new ATOM 0 HD11 ILE A 22 0.074 -0.273 -1.747 1.00 0.00 H new ATOM 0 HD12 ILE A 22 1.663 0.527 -1.696 1.00 0.00 H new ATOM 0 HD13 ILE A 22 1.491 -1.061 -2.480 1.00 0.00 H new ATOM 354 N LYS A 23 5.647 -1.449 1.515 1.00 0.00 N ATOM 355 CA LYS A 23 7.094 -1.807 1.692 1.00 0.00 C ATOM 356 C LYS A 23 7.460 -2.469 3.038 1.00 0.00 C ATOM 357 O LYS A 23 8.359 -3.285 3.093 1.00 0.00 O ATOM 358 CB LYS A 23 7.921 -0.503 1.497 1.00 0.00 C ATOM 359 CG LYS A 23 9.441 -0.707 1.758 1.00 0.00 C ATOM 360 CD LYS A 23 10.058 -1.681 0.729 1.00 0.00 C ATOM 361 CE LYS A 23 11.553 -1.877 1.047 1.00 0.00 C ATOM 362 NZ LYS A 23 11.718 -2.578 2.354 1.00 0.00 N ATOM 0 H LYS A 23 5.475 -0.451 1.395 1.00 0.00 H new ATOM 0 HA LYS A 23 7.325 -2.571 0.950 1.00 0.00 H new ATOM 0 HB2 LYS A 23 7.778 -0.136 0.481 1.00 0.00 H new ATOM 0 HB3 LYS A 23 7.542 0.266 2.170 1.00 0.00 H new ATOM 0 HG2 LYS A 23 9.954 0.253 1.707 1.00 0.00 H new ATOM 0 HG3 LYS A 23 9.591 -1.095 2.766 1.00 0.00 H new ATOM 0 HD2 LYS A 23 9.539 -2.639 0.761 1.00 0.00 H new ATOM 0 HD3 LYS A 23 9.938 -1.287 -0.280 1.00 0.00 H new ATOM 0 HE2 LYS A 23 12.027 -2.455 0.254 1.00 0.00 H new ATOM 0 HE3 LYS A 23 12.054 -0.910 1.080 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 12.684 -2.958 2.425 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 11.552 -1.907 3.131 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 11.034 -3.358 2.418 1.00 0.00 H new ATOM 376 N THR A 24 6.757 -2.087 4.068 1.00 0.00 N ATOM 377 CA THR A 24 6.995 -2.632 5.446 1.00 0.00 C ATOM 378 C THR A 24 6.132 -3.851 5.836 1.00 0.00 C ATOM 379 O THR A 24 6.558 -4.676 6.623 1.00 0.00 O ATOM 380 CB THR A 24 6.741 -1.477 6.441 1.00 0.00 C ATOM 381 OG1 THR A 24 7.599 -0.421 6.026 1.00 0.00 O ATOM 382 CG2 THR A 24 7.234 -1.808 7.860 1.00 0.00 C ATOM 0 H THR A 24 6.005 -1.400 4.015 1.00 0.00 H new ATOM 0 HA THR A 24 8.019 -3.004 5.471 1.00 0.00 H new ATOM 0 HB THR A 24 5.673 -1.261 6.454 1.00 0.00 H new ATOM 0 HG1 THR A 24 7.483 0.348 6.622 1.00 0.00 H new ATOM 0 HG21 THR A 24 7.033 -0.965 8.521 1.00 0.00 H new ATOM 0 HG22 THR A 24 6.713 -2.691 8.229 1.00 0.00 H new ATOM 0 HG23 THR A 24 8.306 -2.003 7.837 1.00 0.00 H new ATOM 390 N LYS A 25 4.957 -3.924 5.275 1.00 0.00 N ATOM 391 CA LYS A 25 3.993 -5.036 5.555 1.00 0.00 C ATOM 392 C LYS A 25 3.877 -6.149 4.506 1.00 0.00 C ATOM 393 O LYS A 25 3.531 -7.256 4.870 1.00 0.00 O ATOM 394 CB LYS A 25 2.596 -4.410 5.753 1.00 0.00 C ATOM 395 CG LYS A 25 2.627 -3.274 6.809 1.00 0.00 C ATOM 396 CD LYS A 25 3.002 -3.795 8.216 1.00 0.00 C ATOM 397 CE LYS A 25 3.007 -2.611 9.204 1.00 0.00 C ATOM 398 NZ LYS A 25 1.661 -1.970 9.264 1.00 0.00 N ATOM 0 H LYS A 25 4.610 -3.234 4.609 1.00 0.00 H new ATOM 0 HA LYS A 25 4.393 -5.537 6.436 1.00 0.00 H new ATOM 0 HB2 LYS A 25 2.235 -4.016 4.803 1.00 0.00 H new ATOM 0 HB3 LYS A 25 1.892 -5.181 6.067 1.00 0.00 H new ATOM 0 HG2 LYS A 25 3.345 -2.514 6.502 1.00 0.00 H new ATOM 0 HG3 LYS A 25 1.650 -2.792 6.850 1.00 0.00 H new ATOM 0 HD2 LYS A 25 2.288 -4.553 8.540 1.00 0.00 H new ATOM 0 HD3 LYS A 25 3.983 -4.270 8.193 1.00 0.00 H new ATOM 0 HE2 LYS A 25 3.294 -2.960 10.196 1.00 0.00 H new ATOM 0 HE3 LYS A 25 3.752 -1.877 8.896 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 1.570 -1.435 10.151 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 1.548 -1.324 8.457 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 0.925 -2.704 9.225 1.00 0.00 H new ATOM 412 N HIS A 26 4.153 -5.865 3.257 1.00 0.00 N ATOM 413 CA HIS A 26 4.038 -6.926 2.200 1.00 0.00 C ATOM 414 C HIS A 26 5.335 -7.245 1.459 1.00 0.00 C ATOM 415 O HIS A 26 5.654 -8.401 1.270 1.00 0.00 O ATOM 416 CB HIS A 26 2.961 -6.455 1.216 1.00 0.00 C ATOM 417 CG HIS A 26 1.651 -6.234 1.983 1.00 0.00 C ATOM 418 ND1 HIS A 26 0.969 -7.169 2.562 1.00 0.00 N ATOM 419 CD2 HIS A 26 0.927 -5.080 2.229 1.00 0.00 C ATOM 420 CE1 HIS A 26 -0.087 -6.664 3.118 1.00 0.00 C ATOM 421 NE2 HIS A 26 -0.149 -5.369 2.931 1.00 0.00 N ATOM 0 H HIS A 26 4.452 -4.949 2.921 1.00 0.00 H new ATOM 0 HA HIS A 26 3.778 -7.863 2.693 1.00 0.00 H new ATOM 0 HB2 HIS A 26 3.273 -5.531 0.729 1.00 0.00 H new ATOM 0 HB3 HIS A 26 2.818 -7.197 0.430 1.00 0.00 H new ATOM 0 HD1 HIS A 26 1.225 -8.156 2.578 1.00 0.00 H new ATOM 0 HD2 HIS A 26 1.203 -4.091 1.895 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -0.821 -7.237 3.665 1.00 0.00 H new ATOM 429 N SER A 27 6.004 -6.186 1.084 1.00 0.00 N ATOM 430 CA SER A 27 7.310 -6.155 0.331 1.00 0.00 C ATOM 431 C SER A 27 7.053 -5.266 -0.899 1.00 0.00 C ATOM 432 O SER A 27 5.931 -4.863 -1.142 1.00 0.00 O ATOM 433 CB SER A 27 7.748 -7.581 -0.167 1.00 0.00 C ATOM 434 OG SER A 27 8.985 -7.413 -0.846 1.00 0.00 O ATOM 0 H SER A 27 5.663 -5.247 1.290 1.00 0.00 H new ATOM 0 HA SER A 27 8.105 -5.787 0.980 1.00 0.00 H new ATOM 0 HB2 SER A 27 7.857 -8.268 0.672 1.00 0.00 H new ATOM 0 HB3 SER A 27 6.996 -8.007 -0.831 1.00 0.00 H new ATOM 0 HG SER A 27 9.299 -8.282 -1.174 1.00 0.00 H new ATOM 440 N LYS A 28 8.097 -4.986 -1.640 1.00 0.00 N ATOM 441 CA LYS A 28 7.966 -4.131 -2.861 1.00 0.00 C ATOM 442 C LYS A 28 8.265 -4.968 -4.120 1.00 0.00 C ATOM 443 O LYS A 28 8.431 -4.423 -5.194 1.00 0.00 O ATOM 444 CB LYS A 28 8.958 -2.948 -2.763 1.00 0.00 C ATOM 445 CG LYS A 28 10.418 -3.455 -2.708 1.00 0.00 C ATOM 446 CD LYS A 28 11.379 -2.252 -2.773 1.00 0.00 C ATOM 447 CE LYS A 28 12.825 -2.760 -2.912 1.00 0.00 C ATOM 448 NZ LYS A 28 13.206 -3.590 -1.734 1.00 0.00 N ATOM 0 H LYS A 28 9.043 -5.316 -1.449 1.00 0.00 H new ATOM 0 HA LYS A 28 6.949 -3.745 -2.930 1.00 0.00 H new ATOM 0 HB2 LYS A 28 8.830 -2.289 -3.622 1.00 0.00 H new ATOM 0 HB3 LYS A 28 8.740 -2.358 -1.873 1.00 0.00 H new ATOM 0 HG2 LYS A 28 10.585 -4.019 -1.790 1.00 0.00 H new ATOM 0 HG3 LYS A 28 10.611 -4.134 -3.539 1.00 0.00 H new ATOM 0 HD2 LYS A 28 11.123 -1.613 -3.619 1.00 0.00 H new ATOM 0 HD3 LYS A 28 11.280 -1.644 -1.873 1.00 0.00 H new ATOM 0 HE2 LYS A 28 12.923 -3.348 -3.825 1.00 0.00 H new ATOM 0 HE3 LYS A 28 13.506 -1.914 -3.003 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 13.853 -3.051 -1.124 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 12.352 -3.842 -1.196 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 13.679 -4.458 -2.059 1.00 0.00 H new ATOM 462 N GLU A 29 8.317 -6.269 -3.947 1.00 0.00 N ATOM 463 CA GLU A 29 8.597 -7.180 -5.102 1.00 0.00 C ATOM 464 C GLU A 29 7.271 -7.711 -5.662 1.00 0.00 C ATOM 465 O GLU A 29 6.255 -7.702 -4.994 1.00 0.00 O ATOM 466 CB GLU A 29 9.487 -8.346 -4.598 1.00 0.00 C ATOM 467 CG GLU A 29 9.904 -9.263 -5.779 1.00 0.00 C ATOM 468 CD GLU A 29 10.863 -10.362 -5.292 1.00 0.00 C ATOM 469 OE1 GLU A 29 10.408 -11.181 -4.505 1.00 0.00 O ATOM 470 OE2 GLU A 29 12.001 -10.326 -5.733 1.00 0.00 O ATOM 0 H GLU A 29 8.177 -6.739 -3.053 1.00 0.00 H new ATOM 0 HA GLU A 29 9.117 -6.647 -5.898 1.00 0.00 H new ATOM 0 HB2 GLU A 29 10.376 -7.947 -4.108 1.00 0.00 H new ATOM 0 HB3 GLU A 29 8.946 -8.928 -3.852 1.00 0.00 H new ATOM 0 HG2 GLU A 29 9.019 -9.716 -6.226 1.00 0.00 H new ATOM 0 HG3 GLU A 29 10.386 -8.669 -6.556 1.00 0.00 H new ATOM 477 N LYS A 30 7.350 -8.158 -6.890 1.00 0.00 N ATOM 478 CA LYS A 30 6.174 -8.714 -7.617 1.00 0.00 C ATOM 479 C LYS A 30 6.478 -10.125 -8.132 1.00 0.00 C ATOM 480 O LYS A 30 7.593 -10.473 -8.461 1.00 0.00 O ATOM 481 CB LYS A 30 5.821 -7.767 -8.802 1.00 0.00 C ATOM 482 CG LYS A 30 7.043 -7.431 -9.721 1.00 0.00 C ATOM 483 CD LYS A 30 7.902 -6.267 -9.145 1.00 0.00 C ATOM 484 CE LYS A 30 8.989 -5.891 -10.167 1.00 0.00 C ATOM 485 NZ LYS A 30 9.805 -4.752 -9.654 1.00 0.00 N ATOM 0 H LYS A 30 8.213 -8.159 -7.434 1.00 0.00 H new ATOM 0 HA LYS A 30 5.325 -8.781 -6.937 1.00 0.00 H new ATOM 0 HB2 LYS A 30 5.040 -8.229 -9.405 1.00 0.00 H new ATOM 0 HB3 LYS A 30 5.410 -6.839 -8.405 1.00 0.00 H new ATOM 0 HG2 LYS A 30 7.665 -8.319 -9.836 1.00 0.00 H new ATOM 0 HG3 LYS A 30 6.686 -7.161 -10.715 1.00 0.00 H new ATOM 0 HD2 LYS A 30 7.271 -5.404 -8.932 1.00 0.00 H new ATOM 0 HD3 LYS A 30 8.360 -6.568 -8.203 1.00 0.00 H new ATOM 0 HE2 LYS A 30 9.631 -6.751 -10.359 1.00 0.00 H new ATOM 0 HE3 LYS A 30 8.528 -5.619 -11.116 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 10.536 -4.506 -10.352 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 9.190 -3.929 -9.493 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 10.259 -5.025 -8.759 1.00 0.00 H new TER 499 LYS A 30 HETATM 500 ZN ZN A 31 -1.538 -4.001 3.350 1.00 0.00 ZN