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 10 TYR OH : rot 33:sc= 0.739 USER MOD Set 1.2: A 12 SER OG : rot 180:sc= 0.512 USER MOD Set 1.3: A 17 ASN : amide:sc= -0.912 X(o=0.34,f=0.54) USER MOD Set 2.1: A 1 LYS N :NH3+ 149:sc= 1.16 (180deg=0.858) USER MOD Set 2.2: A 3 TYR OH : rot 180:sc= 0.419 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 4 GLN : amide:sc= -3.12! X(o=-3.1!,f=-2.7) USER MOD Single : A 6 GLN : amide:sc= -0.549 K(o=-0.55,f=0) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= -0.0722 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 -82:sc= 0.41 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+ -177:sc= 0 (180deg=-0.012) USER MOD Single : A 27 SER OG : rot 180:sc=-0.00487 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ -150:sc= -0.626 (180deg=-1.29) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -6.101 -6.961 11.026 1.00 0.00 N ATOM 2 CA LYS A 1 -7.061 -6.224 10.140 1.00 0.00 C ATOM 3 C LYS A 1 -6.659 -4.736 10.154 1.00 0.00 C ATOM 4 O LYS A 1 -5.835 -4.320 10.946 1.00 0.00 O ATOM 5 CB LYS A 1 -8.507 -6.414 10.698 1.00 0.00 C ATOM 6 CG LYS A 1 -9.599 -5.889 9.724 1.00 0.00 C ATOM 7 CD LYS A 1 -10.985 -5.989 10.391 1.00 0.00 C ATOM 8 CE LYS A 1 -12.091 -5.793 9.325 1.00 0.00 C ATOM 9 NZ LYS A 1 -13.431 -5.663 9.977 1.00 0.00 N ATOM 0 H1 LYS A 1 -6.584 -7.773 11.461 1.00 0.00 H new ATOM 0 H2 LYS A 1 -5.296 -7.299 10.461 1.00 0.00 H new ATOM 0 H3 LYS A 1 -5.757 -6.323 11.772 1.00 0.00 H new ATOM 0 HA LYS A 1 -7.034 -6.600 9.117 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -8.680 -7.472 10.895 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -8.596 -5.893 11.652 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -9.390 -4.854 9.452 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -9.586 -6.470 8.802 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -11.098 -6.960 10.873 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -11.080 -5.233 11.171 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -11.880 -4.902 8.733 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -12.095 -6.639 8.637 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -14.161 -5.532 9.248 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -13.637 -6.524 10.522 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -13.428 -4.842 10.615 1.00 0.00 H new ATOM 25 N THR A 2 -7.268 -3.993 9.268 1.00 0.00 N ATOM 26 CA THR A 2 -7.034 -2.520 9.101 1.00 0.00 C ATOM 27 C THR A 2 -5.590 -2.049 9.389 1.00 0.00 C ATOM 28 O THR A 2 -5.226 -1.660 10.484 1.00 0.00 O ATOM 29 CB THR A 2 -7.997 -1.771 10.026 1.00 0.00 C ATOM 30 OG1 THR A 2 -9.288 -2.304 9.762 1.00 0.00 O ATOM 31 CG2 THR A 2 -8.165 -0.292 9.628 1.00 0.00 C ATOM 0 H THR A 2 -7.957 -4.367 8.616 1.00 0.00 H new ATOM 0 HA THR A 2 -7.208 -2.301 8.048 1.00 0.00 H new ATOM 0 HB THR A 2 -7.620 -1.864 11.044 1.00 0.00 H new ATOM 0 HG1 THR A 2 -9.949 -1.858 10.332 1.00 0.00 H new ATOM 0 HG21 THR A 2 -8.858 0.193 10.316 1.00 0.00 H new ATOM 0 HG22 THR A 2 -7.198 0.209 9.673 1.00 0.00 H new ATOM 0 HG23 THR A 2 -8.558 -0.231 8.613 1.00 0.00 H new ATOM 39 N TYR A 3 -4.822 -2.113 8.336 1.00 0.00 N ATOM 40 CA TYR A 3 -3.375 -1.717 8.327 1.00 0.00 C ATOM 41 C TYR A 3 -3.309 -0.516 7.363 1.00 0.00 C ATOM 42 O TYR A 3 -4.062 -0.493 6.409 1.00 0.00 O ATOM 43 CB TYR A 3 -2.509 -2.823 7.738 1.00 0.00 C ATOM 44 CG TYR A 3 -2.910 -4.232 8.184 1.00 0.00 C ATOM 45 CD1 TYR A 3 -2.761 -4.671 9.481 1.00 0.00 C ATOM 46 CD2 TYR A 3 -3.434 -5.093 7.243 1.00 0.00 C ATOM 47 CE1 TYR A 3 -3.133 -5.956 9.825 1.00 0.00 C ATOM 48 CE2 TYR A 3 -3.805 -6.372 7.578 1.00 0.00 C ATOM 49 CZ TYR A 3 -3.657 -6.819 8.876 1.00 0.00 C ATOM 50 OH TYR A 3 -4.027 -8.107 9.217 1.00 0.00 O ATOM 0 H TYR A 3 -5.155 -2.442 7.430 1.00 0.00 H new ATOM 0 HA TYR A 3 -3.021 -1.505 9.336 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -2.559 -2.769 6.650 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -1.471 -2.646 8.019 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -2.353 -4.009 10.230 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -3.555 -4.755 6.224 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -3.014 -6.292 10.845 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -4.213 -7.030 6.825 1.00 0.00 H new ATOM 0 HH TYR A 3 -4.375 -8.568 8.425 1.00 0.00 H new ATOM 60 N GLN A 4 -2.424 0.419 7.607 1.00 0.00 N ATOM 61 CA GLN A 4 -2.314 1.619 6.710 1.00 0.00 C ATOM 62 C GLN A 4 -0.951 1.620 5.989 1.00 0.00 C ATOM 63 O GLN A 4 0.016 1.072 6.478 1.00 0.00 O ATOM 64 CB GLN A 4 -2.520 2.848 7.650 1.00 0.00 C ATOM 65 CG GLN A 4 -2.901 4.154 6.906 1.00 0.00 C ATOM 66 CD GLN A 4 -1.708 4.857 6.268 1.00 0.00 C ATOM 67 OE1 GLN A 4 -0.874 5.432 6.939 1.00 0.00 O ATOM 68 NE2 GLN A 4 -1.594 4.840 4.969 1.00 0.00 N ATOM 0 H GLN A 4 -1.770 0.406 8.390 1.00 0.00 H new ATOM 0 HA GLN A 4 -3.055 1.631 5.911 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -3.301 2.613 8.373 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -1.604 3.018 8.215 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -3.633 3.922 6.132 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -3.383 4.836 7.607 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -2.292 4.358 4.402 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -0.807 5.308 4.520 1.00 0.00 H new ATOM 77 N CYS A 5 -0.931 2.245 4.837 1.00 0.00 N ATOM 78 CA CYS A 5 0.298 2.359 3.978 1.00 0.00 C ATOM 79 C CYS A 5 1.249 3.419 4.574 1.00 0.00 C ATOM 80 O CYS A 5 0.885 4.047 5.546 1.00 0.00 O ATOM 81 CB CYS A 5 -0.230 2.721 2.568 1.00 0.00 C ATOM 82 SG CYS A 5 0.727 3.788 1.466 1.00 0.00 S ATOM 0 H CYS A 5 -1.751 2.701 4.438 1.00 0.00 H new ATOM 0 HA CYS A 5 0.886 1.443 3.927 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -0.398 1.783 2.039 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -1.204 3.191 2.702 1.00 0.00 H new ATOM 87 N GLN A 6 2.429 3.605 4.029 1.00 0.00 N ATOM 88 CA GLN A 6 3.355 4.639 4.608 1.00 0.00 C ATOM 89 C GLN A 6 3.926 5.581 3.547 1.00 0.00 C ATOM 90 O GLN A 6 5.043 6.048 3.644 1.00 0.00 O ATOM 91 CB GLN A 6 4.496 3.908 5.354 1.00 0.00 C ATOM 92 CG GLN A 6 5.256 2.943 4.406 1.00 0.00 C ATOM 93 CD GLN A 6 5.129 1.507 4.942 1.00 0.00 C ATOM 94 OE1 GLN A 6 5.614 1.178 6.007 1.00 0.00 O ATOM 95 NE2 GLN A 6 4.482 0.625 4.235 1.00 0.00 N ATOM 0 H GLN A 6 2.789 3.096 3.222 1.00 0.00 H new ATOM 0 HA GLN A 6 2.785 5.265 5.294 1.00 0.00 H new ATOM 0 HB2 GLN A 6 5.191 4.639 5.767 1.00 0.00 H new ATOM 0 HB3 GLN A 6 4.085 3.348 6.194 1.00 0.00 H new ATOM 0 HG2 GLN A 6 4.846 3.006 3.398 1.00 0.00 H new ATOM 0 HG3 GLN A 6 6.306 3.229 4.341 1.00 0.00 H new ATOM 0 HE21 GLN A 6 4.071 0.891 3.340 1.00 0.00 H new ATOM 0 HE22 GLN A 6 4.386 -0.331 4.576 1.00 0.00 H new ATOM 104 N TYR A 7 3.116 5.826 2.558 1.00 0.00 N ATOM 105 CA TYR A 7 3.501 6.723 1.434 1.00 0.00 C ATOM 106 C TYR A 7 2.381 7.763 1.313 1.00 0.00 C ATOM 107 O TYR A 7 2.635 8.949 1.237 1.00 0.00 O ATOM 108 CB TYR A 7 3.627 5.864 0.184 1.00 0.00 C ATOM 109 CG TYR A 7 4.811 4.882 0.290 1.00 0.00 C ATOM 110 CD1 TYR A 7 6.079 5.263 -0.101 1.00 0.00 C ATOM 111 CD2 TYR A 7 4.630 3.604 0.785 1.00 0.00 C ATOM 112 CE1 TYR A 7 7.143 4.388 0.000 1.00 0.00 C ATOM 113 CE2 TYR A 7 5.690 2.729 0.886 1.00 0.00 C ATOM 114 CZ TYR A 7 6.955 3.114 0.494 1.00 0.00 C ATOM 115 OH TYR A 7 8.010 2.226 0.598 1.00 0.00 O ATOM 0 H TYR A 7 2.179 5.432 2.479 1.00 0.00 H new ATOM 0 HA TYR A 7 4.451 7.235 1.586 1.00 0.00 H new ATOM 0 HB2 TYR A 7 2.703 5.306 0.030 1.00 0.00 H new ATOM 0 HB3 TYR A 7 3.762 6.505 -0.687 1.00 0.00 H new ATOM 0 HD1 TYR A 7 6.241 6.257 -0.491 1.00 0.00 H new ATOM 0 HD2 TYR A 7 3.646 3.287 1.096 1.00 0.00 H new ATOM 0 HE1 TYR A 7 8.128 4.703 -0.310 1.00 0.00 H new ATOM 0 HE2 TYR A 7 5.529 1.734 1.275 1.00 0.00 H new ATOM 0 HH TYR A 7 7.688 1.378 0.968 1.00 0.00 H new ATOM 125 N CYS A 8 1.172 7.259 1.296 1.00 0.00 N ATOM 126 CA CYS A 8 -0.059 8.101 1.193 1.00 0.00 C ATOM 127 C CYS A 8 -0.970 7.697 2.355 1.00 0.00 C ATOM 128 O CYS A 8 -0.531 7.040 3.281 1.00 0.00 O ATOM 129 CB CYS A 8 -0.781 7.833 -0.122 1.00 0.00 C ATOM 130 SG CYS A 8 -1.616 6.236 -0.273 1.00 0.00 S ATOM 0 H CYS A 8 0.982 6.258 1.352 1.00 0.00 H new ATOM 0 HA CYS A 8 0.200 9.159 1.230 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -1.520 8.620 -0.272 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.057 7.917 -0.932 1.00 0.00 H new ATOM 135 N GLU A 9 -2.215 8.097 2.262 1.00 0.00 N ATOM 136 CA GLU A 9 -3.195 7.758 3.344 1.00 0.00 C ATOM 137 C GLU A 9 -4.353 6.812 2.939 1.00 0.00 C ATOM 138 O GLU A 9 -5.518 7.080 3.176 1.00 0.00 O ATOM 139 CB GLU A 9 -3.778 9.098 3.928 1.00 0.00 C ATOM 140 CG GLU A 9 -4.224 10.100 2.820 1.00 0.00 C ATOM 141 CD GLU A 9 -3.057 10.947 2.243 1.00 0.00 C ATOM 142 OE1 GLU A 9 -1.948 10.866 2.753 1.00 0.00 O ATOM 143 OE2 GLU A 9 -3.361 11.654 1.297 1.00 0.00 O ATOM 0 H GLU A 9 -2.595 8.641 1.488 1.00 0.00 H new ATOM 0 HA GLU A 9 -2.632 7.192 4.086 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -4.630 8.869 4.568 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -3.025 9.572 4.558 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -4.696 9.546 2.009 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -4.980 10.770 3.230 1.00 0.00 H new ATOM 150 N TYR A 10 -3.969 5.718 2.326 1.00 0.00 N ATOM 151 CA TYR A 10 -4.926 4.660 1.871 1.00 0.00 C ATOM 152 C TYR A 10 -4.611 3.493 2.799 1.00 0.00 C ATOM 153 O TYR A 10 -3.545 3.423 3.379 1.00 0.00 O ATOM 154 CB TYR A 10 -4.627 4.268 0.404 1.00 0.00 C ATOM 155 CG TYR A 10 -5.095 2.818 0.050 1.00 0.00 C ATOM 156 CD1 TYR A 10 -4.299 1.726 0.391 1.00 0.00 C ATOM 157 CD2 TYR A 10 -6.288 2.573 -0.608 1.00 0.00 C ATOM 158 CE1 TYR A 10 -4.680 0.431 0.082 1.00 0.00 C ATOM 159 CE2 TYR A 10 -6.663 1.279 -0.917 1.00 0.00 C ATOM 160 CZ TYR A 10 -5.870 0.208 -0.577 1.00 0.00 C ATOM 161 OH TYR A 10 -6.258 -1.077 -0.889 1.00 0.00 O ATOM 0 H TYR A 10 -2.993 5.508 2.115 1.00 0.00 H new ATOM 0 HA TYR A 10 -5.969 4.974 1.906 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -5.120 4.976 -0.263 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -3.556 4.352 0.223 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -3.365 1.893 0.907 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -6.929 3.398 -0.882 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -4.048 -0.400 0.356 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -7.595 1.106 -1.434 1.00 0.00 H new ATOM 0 HH TYR A 10 -5.941 -1.692 -0.195 1.00 0.00 H new ATOM 171 N ARG A 11 -5.554 2.606 2.919 1.00 0.00 N ATOM 172 CA ARG A 11 -5.340 1.427 3.796 1.00 0.00 C ATOM 173 C ARG A 11 -6.061 0.207 3.238 1.00 0.00 C ATOM 174 O ARG A 11 -6.851 0.298 2.317 1.00 0.00 O ATOM 175 CB ARG A 11 -5.847 1.762 5.213 1.00 0.00 C ATOM 176 CG ARG A 11 -7.304 2.240 5.208 1.00 0.00 C ATOM 177 CD ARG A 11 -7.810 2.222 6.653 1.00 0.00 C ATOM 178 NE ARG A 11 -9.236 2.663 6.650 1.00 0.00 N ATOM 179 CZ ARG A 11 -9.561 3.746 7.299 1.00 0.00 C ATOM 180 NH1 ARG A 11 -9.585 3.728 8.604 1.00 0.00 N ATOM 181 NH2 ARG A 11 -9.848 4.820 6.615 1.00 0.00 N ATOM 0 H ARG A 11 -6.459 2.646 2.451 1.00 0.00 H new ATOM 0 HA ARG A 11 -4.277 1.191 3.839 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -5.758 0.880 5.847 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -5.214 2.534 5.650 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -7.374 3.245 4.792 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -7.916 1.592 4.581 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -7.722 1.221 7.075 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -7.208 2.884 7.275 1.00 0.00 H new ATOM 0 HE ARG A 11 -9.944 2.126 6.149 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -9.351 2.872 9.107 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -9.838 4.570 9.121 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -9.815 4.799 5.596 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -10.105 5.680 7.100 1.00 0.00 H new ATOM 195 N SER A 12 -5.735 -0.895 3.851 1.00 0.00 N ATOM 196 CA SER A 12 -6.322 -2.208 3.464 1.00 0.00 C ATOM 197 C SER A 12 -6.617 -2.951 4.769 1.00 0.00 C ATOM 198 O SER A 12 -5.947 -2.748 5.761 1.00 0.00 O ATOM 199 CB SER A 12 -5.306 -3.008 2.622 1.00 0.00 C ATOM 200 OG SER A 12 -5.066 -2.278 1.433 1.00 0.00 O ATOM 0 H SER A 12 -5.070 -0.942 4.623 1.00 0.00 H new ATOM 0 HA SER A 12 -7.226 -2.079 2.868 1.00 0.00 H new ATOM 0 HB2 SER A 12 -4.379 -3.152 3.176 1.00 0.00 H new ATOM 0 HB3 SER A 12 -5.697 -3.999 2.391 1.00 0.00 H new ATOM 0 HG SER A 12 -4.421 -2.763 0.876 1.00 0.00 H new ATOM 206 N ALA A 13 -7.603 -3.801 4.744 1.00 0.00 N ATOM 207 CA ALA A 13 -7.961 -4.585 5.971 1.00 0.00 C ATOM 208 C ALA A 13 -7.365 -5.991 5.801 1.00 0.00 C ATOM 209 O ALA A 13 -7.595 -6.887 6.589 1.00 0.00 O ATOM 210 CB ALA A 13 -9.477 -4.650 6.071 1.00 0.00 C ATOM 0 H ALA A 13 -8.182 -3.992 3.926 1.00 0.00 H new ATOM 0 HA ALA A 13 -7.571 -4.127 6.880 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -9.759 -5.217 6.958 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -9.881 -3.640 6.142 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -9.879 -5.140 5.184 1.00 0.00 H new ATOM 216 N ASP A 14 -6.602 -6.099 4.745 1.00 0.00 N ATOM 217 CA ASP A 14 -5.897 -7.339 4.341 1.00 0.00 C ATOM 218 C ASP A 14 -4.422 -6.907 4.275 1.00 0.00 C ATOM 219 O ASP A 14 -4.136 -5.725 4.207 1.00 0.00 O ATOM 220 CB ASP A 14 -6.500 -7.758 2.981 1.00 0.00 C ATOM 221 CG ASP A 14 -5.795 -8.990 2.387 1.00 0.00 C ATOM 222 OD1 ASP A 14 -4.704 -8.804 1.874 1.00 0.00 O ATOM 223 OD2 ASP A 14 -6.389 -10.053 2.479 1.00 0.00 O ATOM 0 H ASP A 14 -6.434 -5.319 4.109 1.00 0.00 H new ATOM 0 HA ASP A 14 -5.992 -8.200 5.003 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -7.561 -7.974 3.107 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -6.425 -6.926 2.281 1.00 0.00 H new ATOM 228 N SER A 15 -3.522 -7.854 4.278 1.00 0.00 N ATOM 229 CA SER A 15 -2.071 -7.494 4.228 1.00 0.00 C ATOM 230 C SER A 15 -1.507 -7.528 2.798 1.00 0.00 C ATOM 231 O SER A 15 -0.827 -6.595 2.414 1.00 0.00 O ATOM 232 CB SER A 15 -1.352 -8.480 5.179 1.00 0.00 C ATOM 233 OG SER A 15 -1.510 -9.771 4.606 1.00 0.00 O ATOM 0 H SER A 15 -3.724 -8.853 4.313 1.00 0.00 H new ATOM 0 HA SER A 15 -1.913 -6.465 4.550 1.00 0.00 H new ATOM 0 HB2 SER A 15 -0.297 -8.225 5.279 1.00 0.00 H new ATOM 0 HB3 SER A 15 -1.785 -8.442 6.179 1.00 0.00 H new ATOM 0 HG SER A 15 -1.068 -10.437 5.173 1.00 0.00 H new ATOM 239 N SER A 16 -1.777 -8.561 2.037 1.00 0.00 N ATOM 240 CA SER A 16 -1.243 -8.610 0.636 1.00 0.00 C ATOM 241 C SER A 16 -1.731 -7.351 -0.093 1.00 0.00 C ATOM 242 O SER A 16 -0.959 -6.625 -0.681 1.00 0.00 O ATOM 243 CB SER A 16 -1.766 -9.884 -0.055 1.00 0.00 C ATOM 244 OG SER A 16 -1.080 -10.929 0.621 1.00 0.00 O ATOM 0 H SER A 16 -2.338 -9.365 2.319 1.00 0.00 H new ATOM 0 HA SER A 16 -0.153 -8.638 0.625 1.00 0.00 H new ATOM 0 HB2 SER A 16 -2.847 -9.981 0.046 1.00 0.00 H new ATOM 0 HB3 SER A 16 -1.545 -9.882 -1.122 1.00 0.00 H new ATOM 0 HG SER A 16 -1.351 -11.794 0.248 1.00 0.00 H new ATOM 250 N ASN A 17 -3.024 -7.164 -0.011 1.00 0.00 N ATOM 251 CA ASN A 17 -3.755 -6.009 -0.624 1.00 0.00 C ATOM 252 C ASN A 17 -2.982 -4.693 -0.390 1.00 0.00 C ATOM 253 O ASN A 17 -2.950 -3.817 -1.233 1.00 0.00 O ATOM 254 CB ASN A 17 -5.156 -5.976 0.032 1.00 0.00 C ATOM 255 CG ASN A 17 -5.997 -4.751 -0.360 1.00 0.00 C ATOM 256 OD1 ASN A 17 -6.971 -4.431 0.292 1.00 0.00 O ATOM 257 ND2 ASN A 17 -5.672 -4.036 -1.400 1.00 0.00 N ATOM 0 H ASN A 17 -3.640 -7.807 0.488 1.00 0.00 H new ATOM 0 HA ASN A 17 -3.846 -6.122 -1.704 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -5.698 -6.880 -0.245 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -5.040 -5.993 1.116 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -6.232 -3.223 -1.655 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -4.857 -4.290 -1.959 1.00 0.00 H new ATOM 264 N LEU A 18 -2.369 -4.606 0.762 1.00 0.00 N ATOM 265 CA LEU A 18 -1.594 -3.379 1.108 1.00 0.00 C ATOM 266 C LEU A 18 -0.207 -3.377 0.450 1.00 0.00 C ATOM 267 O LEU A 18 0.159 -2.402 -0.178 1.00 0.00 O ATOM 268 CB LEU A 18 -1.478 -3.342 2.629 1.00 0.00 C ATOM 269 CG LEU A 18 -0.881 -2.015 3.141 1.00 0.00 C ATOM 270 CD1 LEU A 18 -1.874 -0.857 2.904 1.00 0.00 C ATOM 271 CD2 LEU A 18 -0.633 -2.152 4.644 1.00 0.00 C ATOM 0 H LEU A 18 -2.372 -5.332 1.478 1.00 0.00 H new ATOM 0 HA LEU A 18 -2.106 -2.492 0.734 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -2.464 -3.487 3.070 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -0.854 -4.171 2.963 1.00 0.00 H new ATOM 0 HG LEU A 18 0.047 -1.802 2.610 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -1.441 0.074 3.270 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -2.080 -0.767 1.837 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -2.803 -1.059 3.437 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -0.210 -1.224 5.029 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -1.575 -2.359 5.151 1.00 0.00 H new ATOM 0 HD23 LEU A 18 0.064 -2.971 4.825 1.00 0.00 H new ATOM 283 N LYS A 19 0.536 -4.446 0.605 1.00 0.00 N ATOM 284 CA LYS A 19 1.897 -4.498 -0.024 1.00 0.00 C ATOM 285 C LYS A 19 1.736 -4.183 -1.524 1.00 0.00 C ATOM 286 O LYS A 19 2.456 -3.370 -2.067 1.00 0.00 O ATOM 287 CB LYS A 19 2.496 -5.907 0.189 1.00 0.00 C ATOM 288 CG LYS A 19 2.581 -6.250 1.701 1.00 0.00 C ATOM 289 CD LYS A 19 3.482 -5.235 2.462 1.00 0.00 C ATOM 290 CE LYS A 19 3.493 -5.589 3.963 1.00 0.00 C ATOM 291 NZ LYS A 19 4.357 -4.630 4.714 1.00 0.00 N ATOM 0 H LYS A 19 0.265 -5.276 1.133 1.00 0.00 H new ATOM 0 HA LYS A 19 2.572 -3.770 0.426 1.00 0.00 H new ATOM 0 HB2 LYS A 19 1.882 -6.649 -0.322 1.00 0.00 H new ATOM 0 HB3 LYS A 19 3.490 -5.955 -0.255 1.00 0.00 H new ATOM 0 HG2 LYS A 19 1.580 -6.247 2.133 1.00 0.00 H new ATOM 0 HG3 LYS A 19 2.979 -7.257 1.826 1.00 0.00 H new ATOM 0 HD2 LYS A 19 4.496 -5.261 2.063 1.00 0.00 H new ATOM 0 HD3 LYS A 19 3.109 -4.221 2.318 1.00 0.00 H new ATOM 0 HE2 LYS A 19 2.477 -5.561 4.358 1.00 0.00 H new ATOM 0 HE3 LYS A 19 3.861 -6.606 4.101 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 4.356 -4.879 5.724 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 5.329 -4.677 4.347 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 3.989 -3.665 4.595 1.00 0.00 H new ATOM 305 N THR A 20 0.787 -4.835 -2.151 1.00 0.00 N ATOM 306 CA THR A 20 0.520 -4.612 -3.602 1.00 0.00 C ATOM 307 C THR A 20 0.262 -3.117 -3.815 1.00 0.00 C ATOM 308 O THR A 20 0.960 -2.513 -4.606 1.00 0.00 O ATOM 309 CB THR A 20 -0.708 -5.491 -4.010 1.00 0.00 C ATOM 310 OG1 THR A 20 -1.703 -5.311 -3.009 1.00 0.00 O ATOM 311 CG2 THR A 20 -0.327 -6.980 -3.955 1.00 0.00 C ATOM 0 H THR A 20 0.178 -5.523 -1.709 1.00 0.00 H new ATOM 0 HA THR A 20 1.365 -4.901 -4.227 1.00 0.00 H new ATOM 0 HB THR A 20 -1.041 -5.211 -5.009 1.00 0.00 H new ATOM 0 HG1 THR A 20 -1.507 -5.892 -2.245 1.00 0.00 H new ATOM 0 HG21 THR A 20 -1.187 -7.586 -4.240 1.00 0.00 H new ATOM 0 HG22 THR A 20 0.496 -7.171 -4.644 1.00 0.00 H new ATOM 0 HG23 THR A 20 -0.020 -7.240 -2.942 1.00 0.00 H new ATOM 319 N HIS A 21 -0.715 -2.566 -3.126 1.00 0.00 N ATOM 320 CA HIS A 21 -1.044 -1.102 -3.252 1.00 0.00 C ATOM 321 C HIS A 21 0.272 -0.310 -3.368 1.00 0.00 C ATOM 322 O HIS A 21 0.477 0.409 -4.324 1.00 0.00 O ATOM 323 CB HIS A 21 -1.868 -0.686 -1.998 1.00 0.00 C ATOM 324 CG HIS A 21 -1.882 0.835 -1.794 1.00 0.00 C ATOM 325 ND1 HIS A 21 -2.846 1.660 -2.077 1.00 0.00 N ATOM 326 CD2 HIS A 21 -0.887 1.630 -1.267 1.00 0.00 C ATOM 327 CE1 HIS A 21 -2.495 2.872 -1.754 1.00 0.00 C ATOM 328 NE2 HIS A 21 -1.289 2.874 -1.251 1.00 0.00 N ATOM 0 H HIS A 21 -1.308 -3.076 -2.471 1.00 0.00 H new ATOM 0 HA HIS A 21 -1.638 -0.893 -4.142 1.00 0.00 H new ATOM 0 HB2 HIS A 21 -2.891 -1.047 -2.101 1.00 0.00 H new ATOM 0 HB3 HIS A 21 -1.449 -1.166 -1.114 1.00 0.00 H new ATOM 0 HD1 HIS A 21 -3.741 1.398 -2.489 1.00 0.00 H new ATOM 0 HD2 HIS A 21 0.074 1.280 -0.921 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -3.112 3.749 -1.883 1.00 0.00 H new ATOM 336 N ILE A 22 1.125 -0.472 -2.387 1.00 0.00 N ATOM 337 CA ILE A 22 2.426 0.249 -2.411 1.00 0.00 C ATOM 338 C ILE A 22 3.207 -0.031 -3.707 1.00 0.00 C ATOM 339 O ILE A 22 3.575 0.899 -4.393 1.00 0.00 O ATOM 340 CB ILE A 22 3.264 -0.168 -1.148 1.00 0.00 C ATOM 341 CG1 ILE A 22 2.502 0.290 0.121 1.00 0.00 C ATOM 342 CG2 ILE A 22 4.651 0.535 -1.214 1.00 0.00 C ATOM 343 CD1 ILE A 22 3.125 -0.313 1.393 1.00 0.00 C ATOM 0 H ILE A 22 0.974 -1.071 -1.575 1.00 0.00 H new ATOM 0 HA ILE A 22 2.235 1.322 -2.385 1.00 0.00 H new ATOM 0 HB ILE A 22 3.407 -1.248 -1.119 1.00 0.00 H new ATOM 0 HG12 ILE A 22 2.519 1.378 0.185 1.00 0.00 H new ATOM 0 HG13 ILE A 22 1.456 -0.009 0.048 1.00 0.00 H new ATOM 0 HG21 ILE A 22 5.243 0.254 -0.343 1.00 0.00 H new ATOM 0 HG22 ILE A 22 5.172 0.228 -2.121 1.00 0.00 H new ATOM 0 HG23 ILE A 22 4.511 1.616 -1.224 1.00 0.00 H new ATOM 0 HD11 ILE A 22 2.569 0.027 2.267 1.00 0.00 H new ATOM 0 HD12 ILE A 22 3.085 -1.401 1.337 1.00 0.00 H new ATOM 0 HD13 ILE A 22 4.163 0.008 1.477 1.00 0.00 H new ATOM 355 N LYS A 23 3.434 -1.279 -4.015 1.00 0.00 N ATOM 356 CA LYS A 23 4.188 -1.650 -5.261 1.00 0.00 C ATOM 357 C LYS A 23 3.706 -0.945 -6.537 1.00 0.00 C ATOM 358 O LYS A 23 4.514 -0.637 -7.392 1.00 0.00 O ATOM 359 CB LYS A 23 4.101 -3.191 -5.419 1.00 0.00 C ATOM 360 CG LYS A 23 4.794 -3.803 -4.183 1.00 0.00 C ATOM 361 CD LYS A 23 4.581 -5.324 -4.164 1.00 0.00 C ATOM 362 CE LYS A 23 5.118 -5.844 -2.822 1.00 0.00 C ATOM 363 NZ LYS A 23 5.209 -7.331 -2.826 1.00 0.00 N ATOM 0 H LYS A 23 3.127 -2.073 -3.452 1.00 0.00 H new ATOM 0 HA LYS A 23 5.217 -1.311 -5.138 1.00 0.00 H new ATOM 0 HB2 LYS A 23 3.062 -3.516 -5.481 1.00 0.00 H new ATOM 0 HB3 LYS A 23 4.591 -3.514 -6.337 1.00 0.00 H new ATOM 0 HG2 LYS A 23 5.860 -3.577 -4.204 1.00 0.00 H new ATOM 0 HG3 LYS A 23 4.391 -3.359 -3.272 1.00 0.00 H new ATOM 0 HD2 LYS A 23 3.524 -5.565 -4.274 1.00 0.00 H new ATOM 0 HD3 LYS A 23 5.104 -5.796 -4.996 1.00 0.00 H new ATOM 0 HE2 LYS A 23 6.102 -5.416 -2.629 1.00 0.00 H new ATOM 0 HE3 LYS A 23 4.464 -5.518 -2.013 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 5.574 -7.659 -1.909 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 4.265 -7.736 -2.988 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 5.852 -7.637 -3.584 1.00 0.00 H new ATOM 377 N THR A 24 2.422 -0.699 -6.637 1.00 0.00 N ATOM 378 CA THR A 24 1.891 -0.016 -7.864 1.00 0.00 C ATOM 379 C THR A 24 1.726 1.506 -7.763 1.00 0.00 C ATOM 380 O THR A 24 1.889 2.189 -8.757 1.00 0.00 O ATOM 381 CB THR A 24 0.527 -0.702 -8.242 1.00 0.00 C ATOM 382 OG1 THR A 24 -0.062 0.053 -9.297 1.00 0.00 O ATOM 383 CG2 THR A 24 -0.533 -0.670 -7.140 1.00 0.00 C ATOM 0 H THR A 24 1.724 -0.937 -5.932 1.00 0.00 H new ATOM 0 HA THR A 24 2.644 -0.138 -8.643 1.00 0.00 H new ATOM 0 HB THR A 24 0.778 -1.737 -8.473 1.00 0.00 H new ATOM 0 HG1 THR A 24 -0.915 -0.355 -9.554 1.00 0.00 H new ATOM 0 HG21 THR A 24 -1.438 -1.166 -7.491 1.00 0.00 H new ATOM 0 HG22 THR A 24 -0.156 -1.186 -6.257 1.00 0.00 H new ATOM 0 HG23 THR A 24 -0.762 0.365 -6.885 1.00 0.00 H new ATOM 391 N LYS A 25 1.420 2.007 -6.601 1.00 0.00 N ATOM 392 CA LYS A 25 1.242 3.487 -6.455 1.00 0.00 C ATOM 393 C LYS A 25 2.458 4.253 -5.905 1.00 0.00 C ATOM 394 O LYS A 25 2.470 5.462 -6.039 1.00 0.00 O ATOM 395 CB LYS A 25 0.041 3.780 -5.523 1.00 0.00 C ATOM 396 CG LYS A 25 -1.195 2.915 -5.890 1.00 0.00 C ATOM 397 CD LYS A 25 -2.485 3.604 -5.373 1.00 0.00 C ATOM 398 CE LYS A 25 -3.666 2.620 -5.424 1.00 0.00 C ATOM 399 NZ LYS A 25 -3.968 2.211 -6.828 1.00 0.00 N ATOM 0 H LYS A 25 1.285 1.465 -5.748 1.00 0.00 H new ATOM 0 HA LYS A 25 1.085 3.843 -7.473 1.00 0.00 H new ATOM 0 HB2 LYS A 25 0.327 3.586 -4.489 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -0.221 4.836 -5.588 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -1.250 2.781 -6.970 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -1.100 1.922 -5.451 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -2.336 3.953 -4.351 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -2.706 4.482 -5.980 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -3.434 1.738 -4.827 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -4.547 3.082 -4.980 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -4.800 1.588 -6.837 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -4.163 3.056 -7.402 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -3.152 1.704 -7.225 1.00 0.00 H new ATOM 413 N HIS A 26 3.431 3.593 -5.314 1.00 0.00 N ATOM 414 CA HIS A 26 4.613 4.340 -4.771 1.00 0.00 C ATOM 415 C HIS A 26 5.972 3.831 -5.278 1.00 0.00 C ATOM 416 O HIS A 26 6.858 3.529 -4.501 1.00 0.00 O ATOM 417 CB HIS A 26 4.560 4.258 -3.240 1.00 0.00 C ATOM 418 CG HIS A 26 3.226 4.776 -2.704 1.00 0.00 C ATOM 419 ND1 HIS A 26 2.753 5.982 -2.809 1.00 0.00 N ATOM 420 CD2 HIS A 26 2.261 4.087 -1.996 1.00 0.00 C ATOM 421 CE1 HIS A 26 1.598 6.058 -2.223 1.00 0.00 C ATOM 422 NE2 HIS A 26 1.276 4.894 -1.712 1.00 0.00 N ATOM 0 H HIS A 26 3.457 2.581 -5.186 1.00 0.00 H new ATOM 0 HA HIS A 26 4.541 5.368 -5.127 1.00 0.00 H new ATOM 0 HB2 HIS A 26 4.706 3.225 -2.923 1.00 0.00 H new ATOM 0 HB3 HIS A 26 5.377 4.840 -2.814 1.00 0.00 H new ATOM 0 HD1 HIS A 26 3.221 6.755 -3.282 1.00 0.00 H new ATOM 0 HD2 HIS A 26 2.313 3.044 -1.721 1.00 0.00 H new ATOM 0 HE1 HIS A 26 0.991 6.949 -2.165 1.00 0.00 H new ATOM 430 N SER A 27 6.094 3.754 -6.575 1.00 0.00 N ATOM 431 CA SER A 27 7.359 3.280 -7.214 1.00 0.00 C ATOM 432 C SER A 27 7.914 4.424 -8.076 1.00 0.00 C ATOM 433 O SER A 27 7.150 5.238 -8.553 1.00 0.00 O ATOM 434 CB SER A 27 7.036 2.062 -8.078 1.00 0.00 C ATOM 435 OG SER A 27 8.298 1.692 -8.615 1.00 0.00 O ATOM 0 H SER A 27 5.356 4.004 -7.233 1.00 0.00 H new ATOM 0 HA SER A 27 8.102 2.998 -6.468 1.00 0.00 H new ATOM 0 HB2 SER A 27 6.599 1.256 -7.488 1.00 0.00 H new ATOM 0 HB3 SER A 27 6.321 2.306 -8.864 1.00 0.00 H new ATOM 0 HG SER A 27 8.191 0.906 -9.191 1.00 0.00 H new ATOM 441 N LYS A 28 9.217 4.428 -8.238 1.00 0.00 N ATOM 442 CA LYS A 28 9.965 5.462 -9.048 1.00 0.00 C ATOM 443 C LYS A 28 9.173 6.477 -9.907 1.00 0.00 C ATOM 444 O LYS A 28 9.311 7.670 -9.717 1.00 0.00 O ATOM 445 CB LYS A 28 10.990 4.720 -9.970 1.00 0.00 C ATOM 446 CG LYS A 28 12.226 4.357 -9.118 1.00 0.00 C ATOM 447 CD LYS A 28 13.315 3.709 -9.997 1.00 0.00 C ATOM 448 CE LYS A 28 14.581 3.466 -9.146 1.00 0.00 C ATOM 449 NZ LYS A 28 15.602 2.716 -9.938 1.00 0.00 N ATOM 0 H LYS A 28 9.826 3.723 -7.823 1.00 0.00 H new ATOM 0 HA LYS A 28 10.409 6.096 -8.281 1.00 0.00 H new ATOM 0 HB2 LYS A 28 10.541 3.821 -10.392 1.00 0.00 H new ATOM 0 HB3 LYS A 28 11.278 5.355 -10.807 1.00 0.00 H new ATOM 0 HG2 LYS A 28 12.622 5.253 -8.640 1.00 0.00 H new ATOM 0 HG3 LYS A 28 11.937 3.671 -8.321 1.00 0.00 H new ATOM 0 HD2 LYS A 28 12.953 2.767 -10.409 1.00 0.00 H new ATOM 0 HD3 LYS A 28 13.550 4.357 -10.842 1.00 0.00 H new ATOM 0 HE2 LYS A 28 14.995 4.419 -8.817 1.00 0.00 H new ATOM 0 HE3 LYS A 28 14.322 2.904 -8.249 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 16.448 2.559 -9.354 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 15.209 1.799 -10.231 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 15.861 3.267 -10.781 1.00 0.00 H new ATOM 463 N GLU A 29 8.369 5.981 -10.816 1.00 0.00 N ATOM 464 CA GLU A 29 7.556 6.863 -11.712 1.00 0.00 C ATOM 465 C GLU A 29 6.120 6.881 -11.175 1.00 0.00 C ATOM 466 O GLU A 29 5.581 7.921 -10.846 1.00 0.00 O ATOM 467 CB GLU A 29 7.606 6.280 -13.145 1.00 0.00 C ATOM 468 CG GLU A 29 6.830 7.184 -14.129 1.00 0.00 C ATOM 469 CD GLU A 29 6.831 6.575 -15.543 1.00 0.00 C ATOM 470 OE1 GLU A 29 7.917 6.366 -16.059 1.00 0.00 O ATOM 471 OE2 GLU A 29 5.739 6.349 -16.038 1.00 0.00 O ATOM 0 H GLU A 29 8.240 4.982 -10.978 1.00 0.00 H new ATOM 0 HA GLU A 29 7.942 7.882 -11.736 1.00 0.00 H new ATOM 0 HB2 GLU A 29 8.642 6.187 -13.469 1.00 0.00 H new ATOM 0 HB3 GLU A 29 7.179 5.277 -13.150 1.00 0.00 H new ATOM 0 HG2 GLU A 29 5.804 7.311 -13.783 1.00 0.00 H new ATOM 0 HG3 GLU A 29 7.283 8.175 -14.154 1.00 0.00 H new ATOM 478 N LYS A 30 5.556 5.704 -11.111 1.00 0.00 N ATOM 479 CA LYS A 30 4.161 5.513 -10.613 1.00 0.00 C ATOM 480 C LYS A 30 4.166 4.477 -9.490 1.00 0.00 C ATOM 481 O LYS A 30 4.056 4.794 -8.326 1.00 0.00 O ATOM 482 CB LYS A 30 3.309 5.053 -11.806 1.00 0.00 C ATOM 483 CG LYS A 30 1.895 4.594 -11.396 1.00 0.00 C ATOM 484 CD LYS A 30 1.062 5.684 -10.683 1.00 0.00 C ATOM 485 CE LYS A 30 0.815 6.907 -11.602 1.00 0.00 C ATOM 486 NZ LYS A 30 1.915 7.906 -11.487 1.00 0.00 N ATOM 0 H LYS A 30 6.019 4.840 -11.392 1.00 0.00 H new ATOM 0 HA LYS A 30 3.746 6.435 -10.206 1.00 0.00 H new ATOM 0 HB2 LYS A 30 3.226 5.870 -12.523 1.00 0.00 H new ATOM 0 HB3 LYS A 30 3.818 4.234 -12.314 1.00 0.00 H new ATOM 0 HG2 LYS A 30 1.358 4.265 -12.286 1.00 0.00 H new ATOM 0 HG3 LYS A 30 1.981 3.729 -10.738 1.00 0.00 H new ATOM 0 HD2 LYS A 30 0.106 5.265 -10.370 1.00 0.00 H new ATOM 0 HD3 LYS A 30 1.580 6.006 -9.780 1.00 0.00 H new ATOM 0 HE2 LYS A 30 0.730 6.575 -12.637 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -0.133 7.376 -11.339 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 1.538 8.859 -11.664 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 2.321 7.866 -10.531 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 2.654 7.691 -12.186 1.00 0.00 H new TER 500 LYS A 30 HETATM 501 ZN ZN A 31 -0.249 4.416 -0.528 1.00 0.00 ZN