USER MOD reduce.3.24.130724 H: found=0, std=0, add=252, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 261 hydrogens (81 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 3 MAA H : A 3 MAA N : A 2 TYR C :(H bumps) USER MOD NoAdj-H: A 10 MMO H2 : A 10 MMO N : A 9 LYS C :(H bumps) USER MOD NoAdj-H: A 12 NLE HN2 : A 12 NLE N : A 11 PHE C :(H bumps) USER MOD NoAdj-H: A 12 NLE H : A 12 NLE N : A 11 PHE C :(H bumps) USER MOD NoAdj-H: A 15 B3D H2 : A 15 B3D N : A 14 SER C :(H bumps) USER MOD NoAdj-H: A 15 B3D H : A 15 B3D N : A 14 SER C :(H bumps) USER MOD NoAdj-H: A 19 B3K H2 : A 19 B3K N : A 18 SER C :(H bumps) USER MOD NoAdj-H: A 19 B3K H : A 19 B3K N : A 18 SER C :(H bumps) USER MOD NoAdj-H: A 20 HIS HE2 : A 20 HIS NE2 : A 101 ZNZN :(H bumps) USER MOD NoAdj-H: A 22 B3K H2 : A 22 B3K N : A 21 ILE C :(H bumps) USER MOD NoAdj-H: A 22 B3K H : A 22 B3K N : A 21 ILE C :(H bumps) USER MOD NoAdj-H: A 24 HIS HE2 : A 24 HIS NE2 : A 101 ZNZN :(H bumps) USER MOD NoAdj-H: A 25 B3Q HNA : A 25 B3Q N : A 24 HIS C :(H bumps) USER MOD NoAdj-H: A 25 B3Q HN : A 25 B3Q N : A 24 HIS C :(H bumps) USER MOD Single : A 1 LYS N :NH3+ -111:sc= 0.0465 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 MMO NH1 :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 SER OG : rot -135:sc= 0.52 USER MOD Single : A 15 B3D OE1 : rot 180:sc= 0 USER MOD Single : A 16 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot 54:sc= 0.785 USER MOD Single : A 26 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.00205) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 7.484 2.147 6.824 1.00 0.00 N ATOM 2 CA LYS A 1 8.320 2.581 5.673 1.00 0.00 C ATOM 3 C LYS A 1 7.510 3.435 4.702 1.00 0.00 C ATOM 4 O LYS A 1 6.293 3.270 4.587 1.00 0.00 O ATOM 5 CB LYS A 1 8.891 1.362 4.939 1.00 0.00 C ATOM 6 CG LYS A 1 10.009 0.657 5.695 1.00 0.00 C ATOM 7 CD LYS A 1 10.557 -0.521 4.906 1.00 0.00 C ATOM 8 CE LYS A 1 11.684 -1.215 5.655 1.00 0.00 C ATOM 9 NZ LYS A 1 12.235 -2.366 4.886 1.00 0.00 N1+ ATOM 0 H1 LYS A 1 7.807 2.628 7.688 1.00 0.00 H new ATOM 0 H2 LYS A 1 6.490 2.391 6.643 1.00 0.00 H new ATOM 0 H3 LYS A 1 7.570 1.118 6.947 1.00 0.00 H new ATOM 0 HA LYS A 1 9.142 3.182 6.062 1.00 0.00 H new ATOM 0 HB2 LYS A 1 8.086 0.651 4.754 1.00 0.00 H new ATOM 0 HB3 LYS A 1 9.267 1.679 3.966 1.00 0.00 H new ATOM 0 HG2 LYS A 1 10.813 1.364 5.901 1.00 0.00 H new ATOM 0 HG3 LYS A 1 9.636 0.309 6.658 1.00 0.00 H new ATOM 0 HD2 LYS A 1 9.756 -1.234 4.710 1.00 0.00 H new ATOM 0 HD3 LYS A 1 10.920 -0.175 3.938 1.00 0.00 H new ATOM 0 HE2 LYS A 1 12.480 -0.499 5.857 1.00 0.00 H new ATOM 0 HE3 LYS A 1 11.317 -1.565 6.620 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 13.001 -2.812 5.430 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 11.481 -3.062 4.714 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 12.608 -2.029 3.976 1.00 0.00 H new ATOM 25 N TYR A 2 8.205 4.343 4.004 1.00 0.00 N ATOM 26 CA TYR A 2 7.575 5.243 3.032 1.00 0.00 C ATOM 27 C TYR A 2 7.536 4.604 1.628 1.00 0.00 C ATOM 28 O TYR A 2 8.411 3.789 1.320 1.00 0.00 O ATOM 29 CB TYR A 2 8.330 6.577 2.988 1.00 0.00 C ATOM 30 CG TYR A 2 8.093 7.451 4.202 1.00 0.00 C ATOM 31 CD1 TYR A 2 9.001 7.471 5.254 1.00 0.00 C ATOM 32 CD2 TYR A 2 6.960 8.252 4.298 1.00 0.00 C ATOM 33 CE1 TYR A 2 8.788 8.266 6.365 1.00 0.00 C ATOM 34 CE2 TYR A 2 6.740 9.048 5.406 1.00 0.00 C ATOM 35 CZ TYR A 2 7.656 9.051 6.436 1.00 0.00 C ATOM 36 OH TYR A 2 7.441 9.843 7.541 1.00 0.00 O ATOM 0 H TYR A 2 9.212 4.473 4.097 1.00 0.00 H new ATOM 0 HA TYR A 2 6.548 5.424 3.348 1.00 0.00 H new ATOM 0 HB2 TYR A 2 9.398 6.377 2.898 1.00 0.00 H new ATOM 0 HB3 TYR A 2 8.032 7.124 2.094 1.00 0.00 H new ATOM 0 HD1 TYR A 2 9.887 6.856 5.203 1.00 0.00 H new ATOM 0 HD2 TYR A 2 6.240 8.252 3.493 1.00 0.00 H new ATOM 0 HE1 TYR A 2 9.504 8.272 7.173 1.00 0.00 H new ATOM 0 HE2 TYR A 2 5.855 9.664 5.465 1.00 0.00 H new ATOM 0 HH TYR A 2 6.599 10.334 7.433 1.00 0.00 H new HETATM 46 N MAA A 3 6.510 4.945 0.750 1.00 0.00 N HETATM 47 CM MAA A 3 5.443 5.878 1.182 1.00 0.00 C HETATM 48 CA MAA A 3 6.394 4.374 -0.630 1.00 0.00 C HETATM 49 CB MAA A 3 7.704 4.450 -1.399 1.00 0.00 C HETATM 50 C MAA A 3 5.981 2.921 -0.586 1.00 0.00 C HETATM 51 O MAA A 3 6.073 2.247 0.444 1.00 0.00 O HETATM 0 HM3 MAA A 3 5.416 6.736 0.511 1.00 0.00 H new HETATM 0 HM2 MAA A 3 4.480 5.367 1.156 1.00 0.00 H new HETATM 0 HM1 MAA A 3 5.646 6.218 2.198 1.00 0.00 H new HETATM 0 HB3 MAA A 3 8.013 5.491 -1.490 1.00 0.00 H new HETATM 0 HB2 MAA A 3 8.472 3.889 -0.866 1.00 0.00 H new HETATM 0 HB1 MAA A 3 7.568 4.024 -2.393 1.00 0.00 H new HETATM 0 HA MAA A 3 5.639 4.976 -1.135 1.00 0.00 H new ATOM 59 N CYS A 4 5.529 2.472 -1.739 1.00 0.00 N ATOM 60 CA CYS A 4 5.067 1.127 -1.961 1.00 0.00 C ATOM 61 C CYS A 4 6.199 0.130 -2.122 1.00 0.00 C ATOM 62 O CYS A 4 7.252 0.436 -2.689 1.00 0.00 O ATOM 63 CB CYS A 4 4.182 1.161 -3.162 1.00 0.00 C ATOM 64 SG CYS A 4 3.955 -0.433 -3.906 1.00 0.00 S ATOM 0 H CYS A 4 5.473 3.057 -2.572 1.00 0.00 H new ATOM 0 HA CYS A 4 4.518 0.780 -1.085 1.00 0.00 H new ATOM 0 HB2 CYS A 4 3.210 1.564 -2.878 1.00 0.00 H new ATOM 0 HB3 CYS A 4 4.607 1.842 -3.899 1.00 0.00 H new ATOM 69 N PRO A 5 5.958 -1.089 -1.601 1.00 0.00 N ATOM 70 CA PRO A 5 6.933 -2.181 -1.606 1.00 0.00 C ATOM 71 C PRO A 5 6.946 -3.078 -2.851 1.00 0.00 C ATOM 72 O PRO A 5 7.957 -3.738 -3.113 1.00 0.00 O ATOM 73 CB PRO A 5 6.443 -2.954 -0.392 1.00 0.00 C ATOM 74 CG PRO A 5 4.969 -2.917 -0.548 1.00 0.00 C ATOM 75 CD PRO A 5 4.697 -1.499 -0.899 1.00 0.00 C ATOM 0 HA PRO A 5 7.960 -1.817 -1.596 1.00 0.00 H new ATOM 0 HB2 PRO A 5 6.823 -3.976 -0.383 1.00 0.00 H new ATOM 0 HB3 PRO A 5 6.762 -2.487 0.540 1.00 0.00 H new ATOM 0 HG2 PRO A 5 4.630 -3.597 -1.330 1.00 0.00 H new ATOM 0 HG3 PRO A 5 4.460 -3.209 0.371 1.00 0.00 H new ATOM 0 HD2 PRO A 5 3.824 -1.401 -1.544 1.00 0.00 H new ATOM 0 HD3 PRO A 5 4.509 -0.891 -0.014 1.00 0.00 H new ATOM 83 N GLU A 6 5.845 -3.106 -3.614 1.00 0.00 N ATOM 84 CA GLU A 6 5.797 -4.003 -4.799 1.00 0.00 C ATOM 85 C GLU A 6 5.310 -3.304 -6.062 1.00 0.00 C ATOM 86 O GLU A 6 5.541 -3.806 -7.167 1.00 0.00 O ATOM 87 CB GLU A 6 4.967 -5.289 -4.563 1.00 0.00 C ATOM 88 CG GLU A 6 4.840 -5.729 -3.111 1.00 0.00 C ATOM 89 CD GLU A 6 4.524 -7.204 -2.972 1.00 0.00 C ATOM 90 OE1 GLU A 6 5.474 -8.008 -2.867 1.00 0.00 O ATOM 91 OE2 GLU A 6 3.326 -7.558 -2.971 1.00 0.00 O1- ATOM 0 H GLU A 6 5.006 -2.549 -3.452 1.00 0.00 H new ATOM 0 HA GLU A 6 6.836 -4.295 -4.951 1.00 0.00 H new ATOM 0 HB2 GLU A 6 3.966 -5.134 -4.966 1.00 0.00 H new ATOM 0 HB3 GLU A 6 5.418 -6.101 -5.133 1.00 0.00 H new ATOM 0 HG2 GLU A 6 5.770 -5.510 -2.587 1.00 0.00 H new ATOM 0 HG3 GLU A 6 4.056 -5.147 -2.626 1.00 0.00 H new ATOM 98 N CYS A 7 4.645 -2.158 -5.912 1.00 0.00 N ATOM 99 CA CYS A 7 4.170 -1.414 -7.082 1.00 0.00 C ATOM 100 C CYS A 7 4.494 0.083 -6.981 1.00 0.00 C ATOM 101 O CYS A 7 4.004 0.755 -6.089 1.00 0.00 O ATOM 102 CB CYS A 7 2.685 -1.639 -7.432 1.00 0.00 C ATOM 103 SG CYS A 7 1.453 -0.638 -6.552 1.00 0.00 S ATOM 0 H CYS A 7 4.426 -1.730 -5.012 1.00 0.00 H new ATOM 0 HA CYS A 7 4.730 -1.835 -7.917 1.00 0.00 H new ATOM 0 HB2 CYS A 7 2.561 -1.461 -8.500 1.00 0.00 H new ATOM 0 HB3 CYS A 7 2.453 -2.689 -7.254 1.00 0.00 H new ATOM 108 N PRO A 8 5.324 0.607 -7.928 1.00 0.00 N ATOM 109 CA PRO A 8 5.791 2.021 -8.011 1.00 0.00 C ATOM 110 C PRO A 8 4.766 3.120 -7.657 1.00 0.00 C ATOM 111 O PRO A 8 4.810 4.228 -8.212 1.00 0.00 O ATOM 112 CB PRO A 8 6.216 2.125 -9.475 1.00 0.00 C ATOM 113 CG PRO A 8 6.756 0.781 -9.791 1.00 0.00 C ATOM 114 CD PRO A 8 5.908 -0.191 -9.011 1.00 0.00 C ATOM 0 HA PRO A 8 6.564 2.207 -7.266 1.00 0.00 H new ATOM 0 HB2 PRO A 8 5.373 2.377 -10.118 1.00 0.00 H new ATOM 0 HB3 PRO A 8 6.968 2.901 -9.618 1.00 0.00 H new ATOM 0 HG2 PRO A 8 6.701 0.578 -10.861 1.00 0.00 H new ATOM 0 HG3 PRO A 8 7.805 0.703 -9.505 1.00 0.00 H new ATOM 0 HD2 PRO A 8 5.134 -0.633 -9.639 1.00 0.00 H new ATOM 0 HD3 PRO A 8 6.507 -1.012 -8.618 1.00 0.00 H new ATOM 122 N LYS A 9 3.866 2.817 -6.719 1.00 0.00 N ATOM 123 CA LYS A 9 2.898 3.743 -6.235 1.00 0.00 C ATOM 124 C LYS A 9 3.550 4.446 -5.022 1.00 0.00 C ATOM 125 O LYS A 9 3.707 3.829 -3.969 1.00 0.00 O ATOM 126 CB LYS A 9 1.615 2.969 -5.890 1.00 0.00 C ATOM 127 CG LYS A 9 0.341 3.597 -6.451 1.00 0.00 C ATOM 128 CD LYS A 9 -0.046 2.979 -7.787 1.00 0.00 C ATOM 129 CE LYS A 9 -1.309 3.613 -8.349 1.00 0.00 C ATOM 130 NZ LYS A 9 -1.696 3.014 -9.656 1.00 0.00 N1+ ATOM 0 H LYS A 9 3.807 1.898 -6.280 1.00 0.00 H new ATOM 0 HA LYS A 9 2.608 4.502 -6.962 1.00 0.00 H new ATOM 0 HB2 LYS A 9 1.704 1.951 -6.270 1.00 0.00 H new ATOM 0 HB3 LYS A 9 1.526 2.898 -4.806 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -0.474 3.466 -5.739 1.00 0.00 H new ATOM 0 HG3 LYS A 9 0.487 4.670 -6.574 1.00 0.00 H new ATOM 0 HD2 LYS A 9 0.772 3.103 -8.497 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -0.200 1.907 -7.662 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -2.125 3.489 -7.637 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -1.153 4.685 -8.473 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -2.561 3.473 -10.006 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -0.928 3.154 -10.343 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -1.870 1.996 -9.533 1.00 0.00 H new HETATM 144 N MMO A 10 3.947 5.745 -5.145 1.00 0.00 N HETATM 145 CA MMO A 10 4.643 6.436 -4.032 1.00 0.00 C HETATM 146 C MMO A 10 3.919 7.703 -3.578 1.00 0.00 C HETATM 147 O MMO A 10 3.697 8.648 -4.345 1.00 0.00 O HETATM 148 CB MMO A 10 6.070 6.736 -4.532 1.00 0.00 C HETATM 149 CG MMO A 10 6.937 5.489 -4.625 1.00 0.00 C HETATM 150 CD MMO A 10 8.421 5.809 -4.549 1.00 0.00 C HETATM 151 NE MMO A 10 8.920 6.458 -5.769 1.00 0.00 N HETATM 152 CZ MMO A 10 10.198 6.798 -5.985 1.00 0.00 C HETATM 153 NH2 MMO A 10 10.536 7.381 -7.128 1.00 0.00 N HETATM 154 NH1 MMO A 10 11.139 6.561 -5.073 1.00 0.00 N HETATM 155 CN MMO A 10 3.580 6.514 -6.340 1.00 0.00 C HETATM 0 HH22 MMO A 10 11.507 7.643 -7.299 1.00 0.00 H new HETATM 0 HH21 MMO A 10 9.825 7.568 -7.835 1.00 0.00 H new HETATM 0 HH11 MMO A 10 12.040 6.889 -5.420 1.00 0.00 H new HETATM 0 HCG2 MMO A 10 6.674 4.805 -3.818 1.00 0.00 H new HETATM 0 HCG1 MMO A 10 6.727 4.972 -5.562 1.00 0.00 H new HETATM 0 HCD2 MMO A 10 8.606 6.459 -3.694 1.00 0.00 H new HETATM 0 HCD1 MMO A 10 8.979 4.889 -4.376 1.00 0.00 H new HETATM 0 HCB2 MMO A 10 6.015 7.208 -5.513 1.00 0.00 H new HETATM 0 HCB1 MMO A 10 6.543 7.452 -3.860 1.00 0.00 H new HETATM 0 HE MMO A 10 8.245 6.665 -6.505 1.00 0.00 H new HETATM 0 HC3 MMO A 10 2.908 7.325 -6.059 1.00 0.00 H new HETATM 0 HC2 MMO A 10 4.479 6.929 -6.796 1.00 0.00 H new HETATM 0 HC1 MMO A 10 3.080 5.860 -7.054 1.00 0.00 H new HETATM 0 HA MMO A 10 4.663 5.801 -3.147 1.00 0.00 H new ATOM 171 N PHE A 11 3.589 7.687 -2.305 1.00 0.00 N ATOM 172 CA PHE A 11 2.796 8.708 -1.639 1.00 0.00 C ATOM 173 C PHE A 11 3.206 8.715 -0.192 1.00 0.00 C ATOM 174 O PHE A 11 3.317 7.658 0.426 1.00 0.00 O ATOM 175 CB PHE A 11 1.285 8.378 -1.768 1.00 0.00 C ATOM 176 CG PHE A 11 1.022 6.910 -2.023 1.00 0.00 C ATOM 177 CD1 PHE A 11 0.605 6.067 -1.011 1.00 0.00 C ATOM 178 CD2 PHE A 11 1.243 6.368 -3.280 1.00 0.00 C ATOM 179 CE1 PHE A 11 0.417 4.723 -1.253 1.00 0.00 C ATOM 180 CE2 PHE A 11 1.062 5.040 -3.522 1.00 0.00 C ATOM 181 CZ PHE A 11 0.655 4.206 -2.527 1.00 0.00 C ATOM 0 H PHE A 11 3.875 6.935 -1.678 1.00 0.00 H new ATOM 0 HA PHE A 11 2.963 9.686 -2.091 1.00 0.00 H new ATOM 0 HB2 PHE A 11 0.773 8.680 -0.854 1.00 0.00 H new ATOM 0 HB3 PHE A 11 0.858 8.965 -2.581 1.00 0.00 H new ATOM 0 HD1 PHE A 11 0.425 6.464 -0.023 1.00 0.00 H new ATOM 0 HD2 PHE A 11 1.566 7.013 -4.084 1.00 0.00 H new ATOM 0 HE1 PHE A 11 0.086 4.071 -0.458 1.00 0.00 H new ATOM 0 HE2 PHE A 11 1.243 4.646 -4.511 1.00 0.00 H new ATOM 0 HZ PHE A 11 0.517 3.153 -2.722 1.00 0.00 H new HETATM 191 N NLE A 12 3.404 9.900 0.347 1.00 0.00 N HETATM 192 CA NLE A 12 3.865 10.068 1.716 1.00 0.00 C HETATM 193 C NLE A 12 2.770 9.779 2.772 1.00 0.00 C HETATM 194 O NLE A 12 2.555 10.554 3.712 1.00 0.00 O HETATM 195 CB NLE A 12 4.449 11.471 1.805 1.00 0.00 C HETATM 196 CG NLE A 12 5.414 11.704 2.968 1.00 0.00 C HETATM 197 CD NLE A 12 4.778 12.550 4.061 1.00 0.00 C HETATM 198 CE NLE A 12 5.795 12.871 5.135 1.00 0.00 C HETATM 0 HG3 NLE A 12 5.723 10.745 3.383 1.00 0.00 H new HETATM 0 HG2 NLE A 12 6.314 12.198 2.602 1.00 0.00 H new HETATM 0 HE3 NLE A 12 6.166 11.945 5.573 1.00 0.00 H new HETATM 0 HE2 NLE A 12 6.626 13.423 4.696 1.00 0.00 H new HETATM 0 HE1 NLE A 12 5.326 13.477 5.911 1.00 0.00 H new HETATM 0 HD3 NLE A 12 4.386 13.473 3.634 1.00 0.00 H new HETATM 0 HD2 NLE A 12 3.933 12.017 4.498 1.00 0.00 H new HETATM 0 HB3 NLE A 12 4.970 11.690 0.873 1.00 0.00 H new HETATM 0 HB2 NLE A 12 3.629 12.184 1.887 1.00 0.00 H new HETATM 0 HA NLE A 12 4.629 9.329 1.956 1.00 0.00 H new ATOM 210 N ARG A 13 2.090 8.637 2.592 1.00 0.00 N ATOM 211 CA ARG A 13 1.065 8.163 3.515 1.00 0.00 C ATOM 212 C ARG A 13 1.244 6.653 3.659 1.00 0.00 C ATOM 213 O ARG A 13 0.703 5.869 2.871 1.00 0.00 O ATOM 214 CB ARG A 13 -0.351 8.517 3.024 1.00 0.00 C ATOM 215 CG ARG A 13 -0.683 10.007 3.080 1.00 0.00 C ATOM 216 CD ARG A 13 -1.208 10.422 4.449 1.00 0.00 C ATOM 217 NE ARG A 13 -1.526 11.853 4.505 1.00 0.00 N ATOM 218 CZ ARG A 13 -2.010 12.488 5.583 1.00 0.00 C ATOM 219 NH1 ARG A 13 -2.242 11.834 6.721 1.00 0.00 N1+ ATOM 220 NH2 ARG A 13 -2.262 13.787 5.519 1.00 0.00 N ATOM 0 H ARG A 13 2.241 8.018 1.796 1.00 0.00 H new ATOM 0 HA ARG A 13 1.177 8.652 4.482 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -0.464 8.170 1.997 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -1.078 7.972 3.626 1.00 0.00 H new ATOM 0 HG2 ARG A 13 0.209 10.587 2.842 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -1.428 10.242 2.319 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -2.100 9.843 4.686 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -0.464 10.186 5.210 1.00 0.00 H new ATOM 0 HE ARG A 13 -1.367 12.406 3.662 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -2.051 10.834 6.782 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -2.610 12.334 7.530 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -2.088 14.298 4.654 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -2.630 14.276 6.335 1.00 0.00 H new ATOM 234 N SER A 14 2.040 6.261 4.658 1.00 0.00 N ATOM 235 CA SER A 14 2.370 4.852 4.894 1.00 0.00 C ATOM 236 C SER A 14 1.299 4.089 5.682 1.00 0.00 C ATOM 237 O SER A 14 1.240 2.859 5.598 1.00 0.00 O ATOM 238 CB SER A 14 3.710 4.749 5.623 1.00 0.00 C ATOM 239 OG SER A 14 4.731 5.426 4.911 1.00 0.00 O ATOM 0 H SER A 14 2.471 6.905 5.321 1.00 0.00 H new ATOM 0 HA SER A 14 2.426 4.383 3.912 1.00 0.00 H new ATOM 0 HB2 SER A 14 3.617 5.173 6.623 1.00 0.00 H new ATOM 0 HB3 SER A 14 3.981 3.700 5.745 1.00 0.00 H new ATOM 0 HG SER A 14 5.533 4.864 4.875 1.00 0.00 H new HETATM 245 OE1 B3D A 15 0.809 2.611 9.723 1.00 0.00 O HETATM 246 CD B3D A 15 0.940 3.756 9.242 1.00 0.00 C HETATM 247 OE2 B3D A 15 2.037 4.347 9.168 1.00 0.00 O HETATM 248 CG B3D A 15 -0.298 4.464 8.718 1.00 0.00 C HETATM 249 CB B3D A 15 -0.565 4.175 7.225 1.00 0.00 C HETATM 250 N B3D A 15 0.467 4.805 6.442 1.00 0.00 N HETATM 251 CA B3D A 15 -1.952 4.742 6.908 1.00 0.00 C HETATM 252 C B3D A 15 -2.509 4.301 5.582 1.00 0.00 C HETATM 253 O B3D A 15 -2.907 3.135 5.405 1.00 0.00 O HETATM 0 HG3 B3D A 15 -0.184 5.539 8.861 1.00 0.00 H new HETATM 0 HG2 B3D A 15 -1.163 4.154 9.304 1.00 0.00 H new HETATM 0 HE1 B3D A 15 -0.133 2.345 9.682 1.00 0.00 H new HETATM 0 HB B3D A 15 -0.548 3.110 6.993 1.00 0.00 H new HETATM 0 HA2 B3D A 15 -2.643 4.445 7.697 1.00 0.00 H new HETATM 0 HA1 B3D A 15 -1.900 5.831 6.924 1.00 0.00 H new ATOM 260 N HIS A 16 -2.506 5.245 4.626 1.00 0.00 N ATOM 261 CA HIS A 16 -3.035 5.025 3.274 1.00 0.00 C ATOM 262 C HIS A 16 -2.302 3.909 2.517 1.00 0.00 C ATOM 263 O HIS A 16 -2.927 3.213 1.716 1.00 0.00 O ATOM 264 CB HIS A 16 -2.978 6.329 2.470 1.00 0.00 C ATOM 265 CG HIS A 16 -3.981 6.405 1.356 1.00 0.00 C ATOM 266 ND1 HIS A 16 -5.160 7.114 1.452 1.00 0.00 N ATOM 267 CD2 HIS A 16 -3.972 5.858 0.116 1.00 0.00 C ATOM 268 CE1 HIS A 16 -5.834 6.999 0.321 1.00 0.00 C ATOM 269 NE2 HIS A 16 -5.134 6.242 -0.505 1.00 0.00 N ATOM 0 H HIS A 16 -2.135 6.184 4.772 1.00 0.00 H new ATOM 0 HA HIS A 16 -4.070 4.702 3.389 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -3.138 7.168 3.147 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -1.978 6.443 2.052 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -3.196 5.236 -0.305 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -6.793 7.447 0.108 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -5.412 5.984 -1.452 1.00 0.00 H new ATOM 278 N LEU A 17 -0.985 3.742 2.754 1.00 0.00 N ATOM 279 CA LEU A 17 -0.234 2.691 2.076 1.00 0.00 C ATOM 280 C LEU A 17 -0.349 1.345 2.784 1.00 0.00 C ATOM 281 O LEU A 17 -0.307 0.307 2.135 1.00 0.00 O ATOM 282 CB LEU A 17 1.243 3.033 1.861 1.00 0.00 C ATOM 283 CG LEU A 17 1.870 2.348 0.631 1.00 0.00 C ATOM 284 CD1 LEU A 17 2.953 3.205 0.026 1.00 0.00 C ATOM 285 CD2 LEU A 17 2.418 0.978 0.979 1.00 0.00 C ATOM 0 H LEU A 17 -0.438 4.313 3.398 1.00 0.00 H new ATOM 0 HA LEU A 17 -0.700 2.615 1.094 1.00 0.00 H new ATOM 0 HB2 LEU A 17 1.344 4.113 1.754 1.00 0.00 H new ATOM 0 HB3 LEU A 17 1.805 2.747 2.750 1.00 0.00 H new ATOM 0 HG LEU A 17 1.078 2.219 -0.106 1.00 0.00 H new ATOM 0 HD11 LEU A 17 3.378 2.697 -0.840 1.00 0.00 H new ATOM 0 HD12 LEU A 17 2.530 4.160 -0.285 1.00 0.00 H new ATOM 0 HD13 LEU A 17 3.735 3.378 0.765 1.00 0.00 H new ATOM 0 HD21 LEU A 17 2.853 0.523 0.089 1.00 0.00 H new ATOM 0 HD22 LEU A 17 3.185 1.077 1.747 1.00 0.00 H new ATOM 0 HD23 LEU A 17 1.611 0.347 1.351 1.00 0.00 H new ATOM 297 N SER A 18 -0.444 1.362 4.111 1.00 0.00 N ATOM 298 CA SER A 18 -0.606 0.128 4.891 1.00 0.00 C ATOM 299 C SER A 18 -1.895 -0.582 4.455 1.00 0.00 C ATOM 300 O SER A 18 -1.869 -1.755 4.061 1.00 0.00 O ATOM 301 CB SER A 18 -0.627 0.433 6.395 1.00 0.00 C ATOM 302 OG SER A 18 -0.663 -0.760 7.164 1.00 0.00 O ATOM 0 H SER A 18 -0.412 2.213 4.672 1.00 0.00 H new ATOM 0 HA SER A 18 0.242 -0.530 4.703 1.00 0.00 H new ATOM 0 HB2 SER A 18 0.256 1.014 6.663 1.00 0.00 H new ATOM 0 HB3 SER A 18 -1.496 1.047 6.631 1.00 0.00 H new ATOM 0 HG SER A 18 -0.674 -0.534 8.118 1.00 0.00 H new HETATM 308 N B3K A 19 -3.009 0.158 4.479 1.00 0.00 N HETATM 309 CB B3K A 19 -4.270 -0.382 4.060 1.00 0.00 C HETATM 310 CG B3K A 19 -5.305 -0.216 5.197 1.00 0.00 C HETATM 311 CD B3K A 19 -5.002 -1.043 6.441 1.00 0.00 C HETATM 312 CE B3K A 19 -6.038 -0.813 7.528 1.00 0.00 C HETATM 313 CF B3K A 19 -5.738 -1.639 8.768 1.00 0.00 C HETATM 314 NZ B3K A 19 -6.748 -1.421 9.841 1.00 0.00 N HETATM 315 CA B3K A 19 -4.805 0.390 2.850 1.00 0.00 C HETATM 316 C B3K A 19 -4.255 -0.065 1.520 1.00 0.00 C HETATM 317 O B3K A 19 -4.725 -1.055 0.939 1.00 0.00 O HETATM 0 HNZ2 B3K A 19 -6.664 -1.916 10.729 1.00 0.00 H new HETATM 0 HNZ1 B3K A 19 -7.524 -0.776 9.688 1.00 0.00 H new HETATM 0 HG3 B3K A 19 -5.355 0.836 5.477 1.00 0.00 H new HETATM 0 HG2 B3K A 19 -6.290 -0.493 4.821 1.00 0.00 H new HETATM 0 HF2 B3K A 19 -5.713 -2.696 8.502 1.00 0.00 H new HETATM 0 HF1 B3K A 19 -4.748 -1.382 9.144 1.00 0.00 H new HETATM 0 HE3 B3K A 19 -6.062 0.244 7.791 1.00 0.00 H new HETATM 0 HE2 B3K A 19 -7.027 -1.070 7.149 1.00 0.00 H new HETATM 0 HD3 B3K A 19 -4.977 -2.101 6.179 1.00 0.00 H new HETATM 0 HD2 B3K A 19 -4.013 -0.785 6.819 1.00 0.00 H new HETATM 0 HB B3K A 19 -4.122 -1.432 3.808 1.00 0.00 H new HETATM 0 HA2 B3K A 19 -5.891 0.299 2.829 1.00 0.00 H new HETATM 0 HA1 B3K A 19 -4.576 1.448 2.980 1.00 0.00 H new ATOM 333 N HIS A 20 -3.185 0.617 1.066 1.00 0.00 N ATOM 334 CA HIS A 20 -2.569 0.364 -0.236 1.00 0.00 C ATOM 335 C HIS A 20 -2.037 -1.068 -0.376 1.00 0.00 C ATOM 336 O HIS A 20 -2.142 -1.684 -1.437 1.00 0.00 O ATOM 337 CB HIS A 20 -1.438 1.353 -0.447 1.00 0.00 C ATOM 338 CG HIS A 20 -0.736 1.150 -1.726 1.00 0.00 C ATOM 339 ND1 HIS A 20 -1.150 1.696 -2.913 1.00 0.00 N ATOM 340 CD2 HIS A 20 0.292 0.328 -2.012 1.00 0.00 C ATOM 341 CE1 HIS A 20 -0.391 1.177 -3.872 1.00 0.00 C ATOM 342 NE2 HIS A 20 0.502 0.354 -3.370 1.00 0.00 N ATOM 0 H HIS A 20 -2.729 1.358 1.598 1.00 0.00 H new ATOM 0 HA HIS A 20 -3.341 0.489 -0.995 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -1.837 2.367 -0.413 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -0.725 1.263 0.372 1.00 0.00 H new ATOM 0 HD1 HIS A 20 -1.901 2.375 -3.037 1.00 0.00 H new ATOM 0 HD2 HIS A 20 0.855 -0.252 -1.296 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -0.494 1.401 -4.923 1.00 0.00 H new ATOM 350 N ILE A 21 -1.418 -1.563 0.675 1.00 0.00 N ATOM 351 CA ILE A 21 -0.852 -2.889 0.650 1.00 0.00 C ATOM 352 C ILE A 21 -1.770 -3.919 1.302 1.00 0.00 C ATOM 353 O ILE A 21 -1.552 -5.122 1.164 1.00 0.00 O ATOM 354 CB ILE A 21 0.590 -2.911 1.212 1.00 0.00 C ATOM 355 CG1 ILE A 21 0.665 -2.658 2.730 1.00 0.00 C ATOM 356 CG2 ILE A 21 1.426 -1.903 0.474 1.00 0.00 C ATOM 357 CD1 ILE A 21 0.758 -3.924 3.555 1.00 0.00 C ATOM 0 H ILE A 21 -1.296 -1.064 1.556 1.00 0.00 H new ATOM 0 HA ILE A 21 -0.771 -3.187 -0.395 1.00 0.00 H new ATOM 0 HB ILE A 21 0.978 -3.918 1.056 1.00 0.00 H new ATOM 0 HG12 ILE A 21 1.532 -2.032 2.943 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -0.217 -2.097 3.040 1.00 0.00 H new ATOM 0 HG21 ILE A 21 2.443 -1.916 0.867 1.00 0.00 H new ATOM 0 HG22 ILE A 21 1.444 -2.152 -0.587 1.00 0.00 H new ATOM 0 HG23 ILE A 21 0.998 -0.909 0.606 1.00 0.00 H new ATOM 0 HD11 ILE A 21 0.807 -3.666 4.613 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -0.121 -4.542 3.373 1.00 0.00 H new ATOM 0 HD13 ILE A 21 1.655 -4.476 3.274 1.00 0.00 H new HETATM 369 N B3K A 22 -2.756 -3.430 2.054 1.00 0.00 N HETATM 370 CB B3K A 22 -3.745 -4.275 2.635 1.00 0.00 C HETATM 371 CG B3K A 22 -3.783 -4.044 4.158 1.00 0.00 C HETATM 372 CD B3K A 22 -3.659 -5.324 4.968 1.00 0.00 C HETATM 373 CE B3K A 22 -3.685 -5.043 6.462 1.00 0.00 C HETATM 374 CF B3K A 22 -3.551 -6.323 7.271 1.00 0.00 C HETATM 375 NZ B3K A 22 -3.572 -6.058 8.737 1.00 0.00 N HETATM 376 CA B3K A 22 -5.137 -3.905 2.085 1.00 0.00 C HETATM 377 C B3K A 22 -5.321 -4.098 0.586 1.00 0.00 C HETATM 378 O B3K A 22 -6.211 -4.861 0.169 1.00 0.00 O HETATM 0 HNZ2 B3K A 22 -3.490 -6.832 9.396 1.00 0.00 H new HETATM 0 HNZ1 B3K A 22 -3.668 -5.103 9.081 1.00 0.00 H new HETATM 0 HG3 B3K A 22 -2.974 -3.368 4.435 1.00 0.00 H new HETATM 0 HG2 B3K A 22 -4.717 -3.547 4.419 1.00 0.00 H new HETATM 0 HF2 B3K A 22 -4.364 -7.002 7.013 1.00 0.00 H new HETATM 0 HF1 B3K A 22 -2.620 -6.824 7.006 1.00 0.00 H new HETATM 0 HE3 B3K A 22 -2.874 -4.362 6.720 1.00 0.00 H new HETATM 0 HE2 B3K A 22 -4.617 -4.542 6.723 1.00 0.00 H new HETATM 0 HD3 B3K A 22 -4.474 -6.000 4.710 1.00 0.00 H new HETATM 0 HD2 B3K A 22 -2.730 -5.832 4.708 1.00 0.00 H new HETATM 0 HB B3K A 22 -3.499 -5.310 2.399 1.00 0.00 H new HETATM 0 HA2 B3K A 22 -5.885 -4.503 2.605 1.00 0.00 H new HETATM 0 HA1 B3K A 22 -5.339 -2.862 2.327 1.00 0.00 H new ATOM 394 N THR A 23 -4.474 -3.432 -0.244 1.00 0.00 N ATOM 395 CA THR A 23 -4.601 -3.542 -1.707 1.00 0.00 C ATOM 396 C THR A 23 -3.616 -4.565 -2.250 1.00 0.00 C ATOM 397 O THR A 23 -3.990 -5.396 -3.083 1.00 0.00 O ATOM 398 CB THR A 23 -4.447 -2.181 -2.446 1.00 0.00 C ATOM 399 OG1 THR A 23 -5.065 -1.135 -1.686 1.00 0.00 O ATOM 400 CG2 THR A 23 -5.088 -2.232 -3.827 1.00 0.00 C ATOM 0 H THR A 23 -3.715 -2.829 0.074 1.00 0.00 H new ATOM 0 HA THR A 23 -5.618 -3.880 -1.904 1.00 0.00 H new ATOM 0 HB THR A 23 -3.381 -1.981 -2.557 1.00 0.00 H new ATOM 0 HG1 THR A 23 -4.709 -1.140 -0.773 1.00 0.00 H new ATOM 0 HG21 THR A 23 -4.966 -1.268 -4.321 1.00 0.00 H new ATOM 0 HG22 THR A 23 -4.608 -3.008 -4.423 1.00 0.00 H new ATOM 0 HG23 THR A 23 -6.150 -2.456 -3.727 1.00 0.00 H new ATOM 408 N HIS A 24 -2.353 -4.503 -1.788 1.00 0.00 N ATOM 409 CA HIS A 24 -1.342 -5.499 -2.196 1.00 0.00 C ATOM 410 C HIS A 24 -1.776 -6.868 -1.729 1.00 0.00 C ATOM 411 O HIS A 24 -1.453 -7.907 -2.312 1.00 0.00 O ATOM 412 CB HIS A 24 0.033 -5.163 -1.624 1.00 0.00 C ATOM 413 CG HIS A 24 0.822 -4.201 -2.455 1.00 0.00 C ATOM 414 ND1 HIS A 24 1.906 -4.556 -3.242 1.00 0.00 N ATOM 415 CD2 HIS A 24 0.637 -2.875 -2.673 1.00 0.00 C ATOM 416 CE1 HIS A 24 2.299 -3.461 -3.896 1.00 0.00 C ATOM 417 NE2 HIS A 24 1.561 -2.458 -3.598 1.00 0.00 N ATOM 0 H HIS A 24 -2.012 -3.789 -1.144 1.00 0.00 H new ATOM 0 HA HIS A 24 -1.261 -5.485 -3.283 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -0.093 -4.745 -0.625 1.00 0.00 H new ATOM 0 HB3 HIS A 24 0.604 -6.085 -1.514 1.00 0.00 H new ATOM 0 HD1 HIS A 24 2.326 -5.483 -3.309 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -0.109 -2.254 -2.200 1.00 0.00 H new ATOM 0 HE1 HIS A 24 3.130 -3.426 -4.585 1.00 0.00 H new HETATM 425 N B3Q A 25 -2.513 -6.792 -0.659 1.00 0.00 N HETATM 426 CB B3Q A 25 -3.157 -7.903 -0.029 1.00 0.00 C HETATM 427 CG B3Q A 25 -2.529 -8.252 1.328 1.00 0.00 C HETATM 428 CA B3Q A 25 -4.563 -7.390 0.154 1.00 0.00 C HETATM 429 C B3Q A 25 -5.669 -8.371 -0.163 1.00 0.00 C HETATM 430 O B3Q A 25 -5.463 -9.589 -0.217 1.00 0.00 O HETATM 435 CD B3Q A 25 -1.128 -8.846 1.231 1.00 0.00 C HETATM 438 CE B3Q A 25 -0.061 -7.910 1.765 1.00 0.00 C HETATM 439 NF2 B3Q A 25 0.479 -7.067 0.894 1.00 0.00 N HETATM 441 OF1 B3Q A 25 0.273 -7.944 2.950 1.00 0.00 O HETATM 0 HGA B3Q A 25 -2.488 -7.351 1.940 1.00 0.00 H new HETATM 0 HG B3Q A 25 -3.177 -8.960 1.845 1.00 0.00 H new HETATM 0 HB B3Q A 25 -3.081 -8.821 -0.612 1.00 0.00 H new HETATM 0 HAA B3Q A 25 -4.678 -7.063 1.187 1.00 0.00 H new HETATM 0 HA B3Q A 25 -4.693 -6.510 -0.475 1.00 0.00 H new HETATM 0 H9 B3Q A 25 -1.095 -9.783 1.786 1.00 0.00 H new HETATM 0 H8 B3Q A 25 -0.909 -9.084 0.190 1.00 0.00 H new HETATM 0 H12 B3Q A 25 1.202 -6.414 1.197 1.00 0.00 H new HETATM 0 H11 B3Q A 25 0.171 -7.072 -0.078 1.00 0.00 H new ATOM 445 N ASN A 26 -6.874 -7.801 -0.375 1.00 0.00 N ATOM 446 CA ASN A 26 -8.107 -8.559 -0.705 1.00 0.00 C ATOM 447 C ASN A 26 -8.530 -9.497 0.429 1.00 0.00 C ATOM 448 O ASN A 26 -7.712 -10.256 0.957 1.00 0.00 O ATOM 449 CB ASN A 26 -7.953 -9.359 -2.012 1.00 0.00 C ATOM 450 CG ASN A 26 -7.842 -8.465 -3.233 1.00 0.00 C ATOM 451 OD1 ASN A 26 -8.845 -8.113 -3.853 1.00 0.00 O ATOM 452 ND2 ASN A 26 -6.616 -8.094 -3.585 1.00 0.00 N ATOM 0 H ASN A 26 -7.023 -6.793 -0.322 1.00 0.00 H new ATOM 0 HA ASN A 26 -8.891 -7.814 -0.842 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -7.066 -9.989 -1.946 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -8.809 -10.024 -2.130 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -6.479 -7.494 -4.398 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -5.812 -8.409 -3.042 1.00 0.00 H new ATOM 459 N LYS A 27 -9.816 -9.433 0.789 1.00 0.00 N ATOM 460 CA LYS A 27 -10.374 -10.269 1.858 1.00 0.00 C ATOM 461 C LYS A 27 -11.326 -11.332 1.293 1.00 0.00 C ATOM 462 O LYS A 27 -11.259 -12.500 1.687 1.00 0.00 O ATOM 463 CB LYS A 27 -11.084 -9.405 2.927 1.00 0.00 C ATOM 464 CG LYS A 27 -12.112 -8.408 2.387 1.00 0.00 C ATOM 465 CD LYS A 27 -12.751 -7.606 3.509 1.00 0.00 C ATOM 466 CE LYS A 27 -13.770 -6.612 2.972 1.00 0.00 C ATOM 467 NZ LYS A 27 -14.400 -5.819 4.064 1.00 0.00 N1+ ATOM 0 H LYS A 27 -10.494 -8.807 0.353 1.00 0.00 H new ATOM 0 HA LYS A 27 -9.544 -10.786 2.340 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -11.583 -10.068 3.634 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -10.327 -8.854 3.486 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -11.629 -7.730 1.683 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -12.885 -8.943 1.835 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -13.237 -8.284 4.211 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -11.978 -7.073 4.063 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -13.283 -5.937 2.268 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -14.542 -7.147 2.419 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -15.088 -5.153 3.657 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -14.886 -6.460 4.723 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -13.666 -5.289 4.576 1.00 0.00 H new ATOM 481 N LYS A 28 -12.204 -10.912 0.375 1.00 0.00 N ATOM 482 CA LYS A 28 -13.173 -11.814 -0.251 1.00 0.00 C ATOM 483 C LYS A 28 -12.859 -12.004 -1.734 1.00 0.00 C ATOM 484 O LYS A 28 -12.909 -11.058 -2.524 1.00 0.00 O ATOM 485 CB LYS A 28 -14.601 -11.279 -0.076 1.00 0.00 C ATOM 486 CG LYS A 28 -15.143 -11.423 1.340 1.00 0.00 C ATOM 487 CD LYS A 28 -16.560 -10.878 1.452 1.00 0.00 C ATOM 488 CE LYS A 28 -17.114 -11.032 2.862 1.00 0.00 C ATOM 489 NZ LYS A 28 -17.464 -12.447 3.178 1.00 0.00 N1+ ATOM 0 H LYS A 28 -12.262 -9.947 0.049 1.00 0.00 H new ATOM 0 HA LYS A 28 -13.100 -12.782 0.244 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -14.621 -10.226 -0.357 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -15.263 -11.806 -0.764 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -15.132 -12.474 1.630 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -14.492 -10.893 2.036 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -16.568 -9.825 1.171 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -17.207 -11.401 0.748 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -16.378 -10.672 3.581 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -18.000 -10.407 2.973 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -17.853 -12.502 4.141 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -18.173 -12.789 2.498 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -16.611 -13.038 3.115 1.00 0.00 H new HETATM 503 N NH2 A 29 -12.522 -13.232 -2.109 1.00 0.00 N TER 506 NH2 A 29 HETATM 507 ZN ZN A 101 1.792 -0.728 -4.329 1.00 0.00 ZN