USER MOD reduce.3.24.130724 H: found=0, std=0, add=253, rem=0, adj=6 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 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+ -175:sc= 0 (180deg=-0.0272) 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 83:sc= 0.246 USER MOD Single : A 15 B3D OE1 : rot 150:sc= 0 USER MOD Single : A 16 HIS : no HD1:sc= -0.557 X(o=-0.56,f=-0.079) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot 60:sc= 0.902 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+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 10.076 1.592 5.178 1.00 0.00 N ATOM 2 CA LYS A 1 8.971 2.140 6.012 1.00 0.00 C ATOM 3 C LYS A 1 8.045 3.032 5.184 1.00 0.00 C ATOM 4 O LYS A 1 6.820 2.926 5.288 1.00 0.00 O ATOM 5 CB LYS A 1 9.538 2.933 7.198 1.00 0.00 C ATOM 6 CG LYS A 1 10.191 2.065 8.265 1.00 0.00 C ATOM 7 CD LYS A 1 10.770 2.908 9.389 1.00 0.00 C ATOM 8 CE LYS A 1 11.437 2.043 10.446 1.00 0.00 C ATOM 9 NZ LYS A 1 12.017 2.860 11.547 1.00 0.00 N1+ ATOM 0 H1 LYS A 1 10.639 0.925 5.743 1.00 0.00 H new ATOM 0 H2 LYS A 1 9.677 1.098 4.354 1.00 0.00 H new ATOM 0 H3 LYS A 1 10.685 2.370 4.853 1.00 0.00 H new ATOM 0 HA LYS A 1 8.390 1.299 6.390 1.00 0.00 H new ATOM 0 HB2 LYS A 1 10.272 3.648 6.827 1.00 0.00 H new ATOM 0 HB3 LYS A 1 8.734 3.509 7.655 1.00 0.00 H new ATOM 0 HG2 LYS A 1 9.456 1.370 8.671 1.00 0.00 H new ATOM 0 HG3 LYS A 1 10.981 1.465 7.814 1.00 0.00 H new ATOM 0 HD2 LYS A 1 11.496 3.611 8.981 1.00 0.00 H new ATOM 0 HD3 LYS A 1 9.977 3.499 9.848 1.00 0.00 H new ATOM 0 HE2 LYS A 1 10.708 1.345 10.857 1.00 0.00 H new ATOM 0 HE3 LYS A 1 12.223 1.446 9.984 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 12.462 2.233 12.247 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 12.731 3.508 11.159 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 11.263 3.410 12.005 1.00 0.00 H new ATOM 25 N TYR A 2 8.643 3.904 4.361 1.00 0.00 N ATOM 26 CA TYR A 2 7.888 4.824 3.506 1.00 0.00 C ATOM 27 C TYR A 2 7.739 4.255 2.084 1.00 0.00 C ATOM 28 O TYR A 2 8.610 3.495 1.650 1.00 0.00 O ATOM 29 CB TYR A 2 8.589 6.186 3.456 1.00 0.00 C ATOM 30 CG TYR A 2 8.446 6.994 4.727 1.00 0.00 C ATOM 31 CD1 TYR A 2 7.384 7.873 4.898 1.00 0.00 C ATOM 32 CD2 TYR A 2 9.373 6.877 5.756 1.00 0.00 C ATOM 33 CE1 TYR A 2 7.250 8.614 6.058 1.00 0.00 C ATOM 34 CE2 TYR A 2 9.245 7.613 6.918 1.00 0.00 C ATOM 35 CZ TYR A 2 8.182 8.480 7.064 1.00 0.00 C ATOM 36 OH TYR A 2 8.053 9.214 8.219 1.00 0.00 O ATOM 0 H TYR A 2 9.655 3.990 4.271 1.00 0.00 H new ATOM 0 HA TYR A 2 6.892 4.948 3.931 1.00 0.00 H new ATOM 0 HB2 TYR A 2 9.649 6.031 3.252 1.00 0.00 H new ATOM 0 HB3 TYR A 2 8.185 6.762 2.623 1.00 0.00 H new ATOM 0 HD1 TYR A 2 6.651 7.979 4.112 1.00 0.00 H new ATOM 0 HD2 TYR A 2 10.207 6.200 5.645 1.00 0.00 H new ATOM 0 HE1 TYR A 2 6.419 9.294 6.175 1.00 0.00 H new ATOM 0 HE2 TYR A 2 9.974 7.510 7.708 1.00 0.00 H new ATOM 0 HH TYR A 2 8.792 9.001 8.826 1.00 0.00 H new HETATM 46 N MAA A 3 6.622 4.594 1.325 1.00 0.00 N HETATM 47 CM MAA A 3 5.556 5.454 1.902 1.00 0.00 C HETATM 48 CA MAA A 3 6.404 4.097 -0.068 1.00 0.00 C HETATM 49 CB MAA A 3 7.616 4.306 -0.958 1.00 0.00 C HETATM 50 C MAA A 3 6.069 2.626 -0.111 1.00 0.00 C HETATM 51 O MAA A 3 6.351 1.865 0.818 1.00 0.00 O HETATM 0 HM3 MAA A 3 5.434 6.345 1.286 1.00 0.00 H new HETATM 0 HM2 MAA A 3 4.617 4.901 1.929 1.00 0.00 H new HETATM 0 HM1 MAA A 3 5.834 5.748 2.914 1.00 0.00 H new HETATM 0 HB3 MAA A 3 7.847 5.370 -1.015 1.00 0.00 H new HETATM 0 HB2 MAA A 3 8.470 3.771 -0.542 1.00 0.00 H new HETATM 0 HB1 MAA A 3 7.403 3.927 -1.958 1.00 0.00 H new HETATM 0 HA MAA A 3 5.563 4.684 -0.437 1.00 0.00 H new ATOM 59 N CYS A 4 5.509 2.260 -1.249 1.00 0.00 N ATOM 60 CA CYS A 4 5.082 0.917 -1.563 1.00 0.00 C ATOM 61 C CYS A 4 6.225 -0.071 -1.711 1.00 0.00 C ATOM 62 O CYS A 4 7.306 0.259 -2.206 1.00 0.00 O ATOM 63 CB CYS A 4 4.272 1.002 -2.814 1.00 0.00 C ATOM 64 SG CYS A 4 3.939 -0.580 -3.566 1.00 0.00 S ATOM 0 H CYS A 4 5.334 2.919 -2.007 1.00 0.00 H new ATOM 0 HA CYS A 4 4.496 0.527 -0.731 1.00 0.00 H new ATOM 0 HB2 CYS A 4 3.325 1.493 -2.590 1.00 0.00 H new ATOM 0 HB3 CYS A 4 4.796 1.632 -3.533 1.00 0.00 H new ATOM 69 N PRO A 5 5.955 -1.314 -1.265 1.00 0.00 N ATOM 70 CA PRO A 5 6.923 -2.414 -1.286 1.00 0.00 C ATOM 71 C PRO A 5 6.960 -3.256 -2.572 1.00 0.00 C ATOM 72 O PRO A 5 7.972 -3.913 -2.841 1.00 0.00 O ATOM 73 CB PRO A 5 6.384 -3.233 -0.125 1.00 0.00 C ATOM 74 CG PRO A 5 4.918 -3.184 -0.341 1.00 0.00 C ATOM 75 CD PRO A 5 4.666 -1.748 -0.631 1.00 0.00 C ATOM 0 HA PRO A 5 7.954 -2.065 -1.226 1.00 0.00 H new ATOM 0 HB2 PRO A 5 6.761 -4.255 -0.142 1.00 0.00 H new ATOM 0 HB3 PRO A 5 6.666 -2.805 0.837 1.00 0.00 H new ATOM 0 HG2 PRO A 5 4.611 -3.822 -1.170 1.00 0.00 H new ATOM 0 HG3 PRO A 5 4.370 -3.519 0.539 1.00 0.00 H new ATOM 0 HD2 PRO A 5 3.818 -1.612 -1.302 1.00 0.00 H new ATOM 0 HD3 PRO A 5 4.449 -1.183 0.275 1.00 0.00 H new ATOM 83 N GLU A 6 5.876 -3.239 -3.360 1.00 0.00 N ATOM 84 CA GLU A 6 5.840 -4.074 -4.585 1.00 0.00 C ATOM 85 C GLU A 6 5.473 -3.284 -5.840 1.00 0.00 C ATOM 86 O GLU A 6 5.749 -3.743 -6.953 1.00 0.00 O ATOM 87 CB GLU A 6 4.920 -5.313 -4.453 1.00 0.00 C ATOM 88 CG GLU A 6 4.664 -5.786 -3.026 1.00 0.00 C ATOM 89 CD GLU A 6 4.278 -7.251 -2.960 1.00 0.00 C ATOM 90 OE1 GLU A 6 5.178 -8.094 -2.766 1.00 0.00 O ATOM 91 OE2 GLU A 6 3.075 -7.555 -3.103 1.00 0.00 O1- ATOM 0 H GLU A 6 5.039 -2.682 -3.188 1.00 0.00 H new ATOM 0 HA GLU A 6 6.864 -4.428 -4.699 1.00 0.00 H new ATOM 0 HB2 GLU A 6 3.962 -5.085 -4.920 1.00 0.00 H new ATOM 0 HB3 GLU A 6 5.362 -6.135 -5.017 1.00 0.00 H new ATOM 0 HG2 GLU A 6 5.559 -5.622 -2.426 1.00 0.00 H new ATOM 0 HG3 GLU A 6 3.870 -5.184 -2.584 1.00 0.00 H new ATOM 98 N CYS A 7 4.858 -2.109 -5.672 1.00 0.00 N ATOM 99 CA CYS A 7 4.500 -1.274 -6.830 1.00 0.00 C ATOM 100 C CYS A 7 4.769 0.222 -6.577 1.00 0.00 C ATOM 101 O CYS A 7 4.147 0.822 -5.711 1.00 0.00 O ATOM 102 CB CYS A 7 3.067 -1.496 -7.355 1.00 0.00 C ATOM 103 SG CYS A 7 1.738 -0.545 -6.565 1.00 0.00 S ATOM 0 H CYS A 7 4.601 -1.718 -4.766 1.00 0.00 H new ATOM 0 HA CYS A 7 5.165 -1.612 -7.624 1.00 0.00 H new ATOM 0 HB2 CYS A 7 3.058 -1.268 -8.421 1.00 0.00 H new ATOM 0 HB3 CYS A 7 2.830 -2.555 -7.254 1.00 0.00 H new ATOM 108 N PRO A 8 5.695 0.843 -7.369 1.00 0.00 N ATOM 109 CA PRO A 8 6.091 2.276 -7.262 1.00 0.00 C ATOM 110 C PRO A 8 4.929 3.287 -7.349 1.00 0.00 C ATOM 111 O PRO A 8 5.021 4.311 -8.041 1.00 0.00 O ATOM 112 CB PRO A 8 7.054 2.461 -8.445 1.00 0.00 C ATOM 113 CG PRO A 8 7.575 1.104 -8.735 1.00 0.00 C ATOM 114 CD PRO A 8 6.448 0.165 -8.424 1.00 0.00 C ATOM 0 HA PRO A 8 6.520 2.479 -6.281 1.00 0.00 H new ATOM 0 HB2 PRO A 8 6.540 2.879 -9.310 1.00 0.00 H new ATOM 0 HB3 PRO A 8 7.862 3.148 -8.192 1.00 0.00 H new ATOM 0 HG2 PRO A 8 7.882 1.016 -9.777 1.00 0.00 H new ATOM 0 HG3 PRO A 8 8.450 0.881 -8.125 1.00 0.00 H new ATOM 0 HD2 PRO A 8 5.828 -0.017 -9.302 1.00 0.00 H new ATOM 0 HD3 PRO A 8 6.818 -0.804 -8.089 1.00 0.00 H new ATOM 122 N LYS A 9 3.845 2.997 -6.620 1.00 0.00 N ATOM 123 CA LYS A 9 2.681 3.866 -6.537 1.00 0.00 C ATOM 124 C LYS A 9 2.961 5.122 -5.694 1.00 0.00 C ATOM 125 O LYS A 9 2.463 6.190 -6.046 1.00 0.00 O ATOM 126 CB LYS A 9 1.460 3.056 -6.073 1.00 0.00 C ATOM 127 CG LYS A 9 0.136 3.532 -6.675 1.00 0.00 C ATOM 128 CD LYS A 9 -0.147 2.865 -8.017 1.00 0.00 C ATOM 129 CE LYS A 9 -1.458 3.350 -8.615 1.00 0.00 C ATOM 130 NZ LYS A 9 -1.735 2.715 -9.933 1.00 0.00 N1+ ATOM 0 H LYS A 9 3.757 2.143 -6.069 1.00 0.00 H new ATOM 0 HA LYS A 9 2.446 4.251 -7.529 1.00 0.00 H new ATOM 0 HB2 LYS A 9 1.611 2.008 -6.334 1.00 0.00 H new ATOM 0 HB3 LYS A 9 1.393 3.108 -4.986 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -0.677 3.315 -5.982 1.00 0.00 H new ATOM 0 HG3 LYS A 9 0.164 4.614 -6.805 1.00 0.00 H new ATOM 0 HD2 LYS A 9 0.669 3.075 -8.708 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -0.184 1.783 -7.886 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -2.274 3.130 -7.927 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -1.424 4.433 -8.734 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -2.637 3.072 -10.307 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -0.969 2.946 -10.597 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -1.793 1.683 -9.816 1.00 0.00 H new HETATM 144 N MMO A 10 3.766 5.007 -4.586 1.00 0.00 N HETATM 145 CA MMO A 10 4.174 6.112 -3.691 1.00 0.00 C HETATM 146 C MMO A 10 3.260 7.341 -3.680 1.00 0.00 C HETATM 147 O MMO A 10 2.989 7.952 -4.716 1.00 0.00 O HETATM 148 CB MMO A 10 5.610 6.473 -4.123 1.00 0.00 C HETATM 149 CG MMO A 10 6.445 7.157 -3.051 1.00 0.00 C HETATM 150 CD MMO A 10 7.923 6.901 -3.279 1.00 0.00 C HETATM 151 NE MMO A 10 8.754 7.476 -2.215 1.00 0.00 N HETATM 152 CZ MMO A 10 10.092 7.394 -2.161 1.00 0.00 C HETATM 153 NH2 MMO A 10 10.742 7.952 -1.148 1.00 0.00 N HETATM 154 NH1 MMO A 10 10.783 6.760 -3.108 1.00 0.00 N HETATM 155 CN MMO A 10 4.208 3.675 -4.158 1.00 0.00 C HETATM 0 HH22 MMO A 10 11.759 7.893 -1.101 1.00 0.00 H new HETATM 0 HH21 MMO A 10 10.225 8.439 -0.417 1.00 0.00 H new HETATM 0 HH11 MMO A 10 11.779 6.806 -2.891 1.00 0.00 H new HETATM 0 HCG2 MMO A 10 6.251 8.230 -3.061 1.00 0.00 H new HETATM 0 HCG1 MMO A 10 6.155 6.789 -2.067 1.00 0.00 H new HETATM 0 HCD2 MMO A 10 8.100 5.827 -3.336 1.00 0.00 H new HETATM 0 HCD1 MMO A 10 8.220 7.324 -4.239 1.00 0.00 H new HETATM 0 HCB2 MMO A 10 6.120 5.562 -4.435 1.00 0.00 H new HETATM 0 HCB1 MMO A 10 5.559 7.125 -4.995 1.00 0.00 H new HETATM 0 HE MMO A 10 8.280 7.974 -1.462 1.00 0.00 H new HETATM 0 HC3 MMO A 10 5.297 3.652 -4.106 1.00 0.00 H new HETATM 0 HC2 MMO A 10 3.793 3.453 -3.175 1.00 0.00 H new HETATM 0 HC1 MMO A 10 3.863 2.930 -4.874 1.00 0.00 H new HETATM 0 HA MMO A 10 4.105 5.771 -2.658 1.00 0.00 H new ATOM 171 N PHE A 11 2.845 7.719 -2.470 1.00 0.00 N ATOM 172 CA PHE A 11 1.877 8.790 -2.280 1.00 0.00 C ATOM 173 C PHE A 11 2.381 9.842 -1.299 1.00 0.00 C ATOM 174 O PHE A 11 2.855 10.902 -1.720 1.00 0.00 O ATOM 175 CB PHE A 11 0.551 8.133 -1.810 1.00 0.00 C ATOM 176 CG PHE A 11 0.561 6.634 -2.039 1.00 0.00 C ATOM 177 CD1 PHE A 11 0.682 5.734 -0.987 1.00 0.00 C ATOM 178 CD2 PHE A 11 0.512 6.129 -3.332 1.00 0.00 C ATOM 179 CE1 PHE A 11 0.751 4.384 -1.231 1.00 0.00 C ATOM 180 CE2 PHE A 11 0.587 4.788 -3.568 1.00 0.00 C ATOM 181 CZ PHE A 11 0.712 3.914 -2.537 1.00 0.00 C ATOM 0 H PHE A 11 3.170 7.292 -1.602 1.00 0.00 H new ATOM 0 HA PHE A 11 1.715 9.327 -3.215 1.00 0.00 H new ATOM 0 HB2 PHE A 11 0.397 8.339 -0.751 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -0.287 8.578 -2.346 1.00 0.00 H new ATOM 0 HD1 PHE A 11 0.722 6.098 0.029 1.00 0.00 H new ATOM 0 HD2 PHE A 11 0.413 6.810 -4.164 1.00 0.00 H new ATOM 0 HE1 PHE A 11 0.835 3.689 -0.408 1.00 0.00 H new ATOM 0 HE2 PHE A 11 0.547 4.419 -4.582 1.00 0.00 H new ATOM 0 HZ PHE A 11 0.781 2.854 -2.732 1.00 0.00 H new HETATM 191 N NLE A 12 2.283 9.551 0.010 1.00 0.00 N HETATM 192 CA NLE A 12 2.715 10.486 1.056 1.00 0.00 C HETATM 193 C NLE A 12 2.654 9.849 2.447 1.00 0.00 C HETATM 194 O NLE A 12 3.251 10.379 3.389 1.00 0.00 O HETATM 195 CB NLE A 12 1.831 11.744 1.037 1.00 0.00 C HETATM 196 CG NLE A 12 2.466 12.974 1.678 1.00 0.00 C HETATM 197 CD NLE A 12 1.423 13.821 2.383 1.00 0.00 C HETATM 198 CE NLE A 12 2.070 15.034 3.015 1.00 0.00 C HETATM 0 HG3 NLE A 12 3.230 12.663 2.391 1.00 0.00 H new HETATM 0 HG2 NLE A 12 2.967 13.569 0.914 1.00 0.00 H new HETATM 0 HE3 NLE A 12 2.816 14.712 3.741 1.00 0.00 H new HETATM 0 HE2 NLE A 12 2.551 15.634 2.242 1.00 0.00 H new HETATM 0 HE1 NLE A 12 1.309 15.632 3.517 1.00 0.00 H new HETATM 0 HD3 NLE A 12 0.660 14.137 1.672 1.00 0.00 H new HETATM 0 HD2 NLE A 12 0.920 13.229 3.148 1.00 0.00 H new HETATM 0 HB3 NLE A 12 1.578 11.979 0.003 1.00 0.00 H new HETATM 0 HB2 NLE A 12 0.896 11.523 1.552 1.00 0.00 H new HETATM 0 HA NLE A 12 3.751 10.754 0.847 1.00 0.00 H new HETATM 0 H NLE A 12 1.991 8.606 0.259 1.00 0.00 H new ATOM 210 N ARG A 13 1.941 8.719 2.582 1.00 0.00 N ATOM 211 CA ARG A 13 1.805 8.072 3.884 1.00 0.00 C ATOM 212 C ARG A 13 2.075 6.583 3.795 1.00 0.00 C ATOM 213 O ARG A 13 1.796 5.949 2.774 1.00 0.00 O ATOM 214 CB ARG A 13 0.414 8.329 4.473 1.00 0.00 C ATOM 215 CG ARG A 13 0.278 9.699 5.121 1.00 0.00 C ATOM 216 CD ARG A 13 -1.117 9.922 5.681 1.00 0.00 C ATOM 217 NE ARG A 13 -1.213 11.176 6.435 1.00 0.00 N ATOM 218 CZ ARG A 13 -2.257 11.531 7.199 1.00 0.00 C ATOM 219 NH1 ARG A 13 -3.318 10.737 7.328 1.00 0.00 N1+ ATOM 220 NH2 ARG A 13 -2.234 12.693 7.837 1.00 0.00 N ATOM 0 H ARG A 13 1.460 8.246 1.817 1.00 0.00 H new ATOM 0 HA ARG A 13 2.552 8.508 4.548 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -0.331 8.233 3.683 1.00 0.00 H new ATOM 0 HB3 ARG A 13 0.193 7.561 5.214 1.00 0.00 H new ATOM 0 HG2 ARG A 13 1.011 9.797 5.922 1.00 0.00 H new ATOM 0 HG3 ARG A 13 0.503 10.472 4.387 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -1.838 9.935 4.864 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -1.385 9.088 6.329 1.00 0.00 H new ATOM 0 HE ARG A 13 -0.429 11.826 6.374 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -3.347 9.841 6.841 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -4.102 11.025 7.914 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -1.427 13.309 7.745 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -3.024 12.970 8.420 1.00 0.00 H new ATOM 234 N SER A 14 2.622 6.038 4.884 1.00 0.00 N ATOM 235 CA SER A 14 2.950 4.620 4.961 1.00 0.00 C ATOM 236 C SER A 14 1.783 3.802 5.521 1.00 0.00 C ATOM 237 O SER A 14 1.579 2.656 5.115 1.00 0.00 O ATOM 238 CB SER A 14 4.200 4.411 5.820 1.00 0.00 C ATOM 239 OG SER A 14 4.048 4.998 7.102 1.00 0.00 O ATOM 0 H SER A 14 2.847 6.565 5.728 1.00 0.00 H new ATOM 0 HA SER A 14 3.148 4.270 3.948 1.00 0.00 H new ATOM 0 HB2 SER A 14 4.396 3.344 5.927 1.00 0.00 H new ATOM 0 HB3 SER A 14 5.065 4.845 5.319 1.00 0.00 H new ATOM 0 HG SER A 14 3.559 4.383 7.688 1.00 0.00 H new HETATM 245 OE1 B3D A 15 1.010 1.426 9.108 1.00 0.00 O HETATM 246 CD B3D A 15 1.264 2.631 8.900 1.00 0.00 C HETATM 247 OE2 B3D A 15 2.417 3.106 8.952 1.00 0.00 O HETATM 248 CG B3D A 15 0.112 3.563 8.566 1.00 0.00 C HETATM 249 CB B3D A 15 -0.106 3.722 7.048 1.00 0.00 C HETATM 250 N B3D A 15 1.031 4.390 6.463 1.00 0.00 N HETATM 251 CA B3D A 15 -1.393 4.533 6.856 1.00 0.00 C HETATM 252 C B3D A 15 -2.105 4.190 5.580 1.00 0.00 C HETATM 253 O B3D A 15 -2.647 3.080 5.420 1.00 0.00 O HETATM 0 HG3 B3D A 15 0.303 4.542 9.006 1.00 0.00 H new HETATM 0 HG2 B3D A 15 -0.802 3.182 9.022 1.00 0.00 H new HETATM 0 HE1 B3D A 15 0.110 1.342 9.486 1.00 0.00 H new HETATM 0 HB B3D A 15 -0.204 2.755 6.554 1.00 0.00 H new HETATM 0 HA2 B3D A 15 -2.060 4.355 7.699 1.00 0.00 H new HETATM 0 HA1 B3D A 15 -1.152 5.596 6.859 1.00 0.00 H new ATOM 260 N HIS A 16 -2.074 5.153 4.641 1.00 0.00 N ATOM 261 CA HIS A 16 -2.695 5.003 3.321 1.00 0.00 C ATOM 262 C HIS A 16 -2.077 3.836 2.553 1.00 0.00 C ATOM 263 O HIS A 16 -2.765 3.178 1.773 1.00 0.00 O ATOM 264 CB HIS A 16 -2.559 6.296 2.512 1.00 0.00 C ATOM 265 CG HIS A 16 -3.479 7.393 2.963 1.00 0.00 C ATOM 266 ND1 HIS A 16 -4.476 7.912 2.164 1.00 0.00 N ATOM 267 CD2 HIS A 16 -3.548 8.074 4.134 1.00 0.00 C ATOM 268 CE1 HIS A 16 -5.115 8.865 2.821 1.00 0.00 C ATOM 269 NE2 HIS A 16 -4.571 8.982 4.018 1.00 0.00 N ATOM 0 H HIS A 16 -1.617 6.054 4.780 1.00 0.00 H new ATOM 0 HA HIS A 16 -3.754 4.792 3.472 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -1.530 6.648 2.578 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -2.755 6.079 1.462 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -2.916 7.929 4.997 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -5.941 9.448 2.443 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -4.863 9.641 4.740 1.00 0.00 H new ATOM 278 N LEU A 17 -0.767 3.601 2.768 1.00 0.00 N ATOM 279 CA LEU A 17 -0.069 2.489 2.139 1.00 0.00 C ATOM 280 C LEU A 17 -0.358 1.173 2.855 1.00 0.00 C ATOM 281 O LEU A 17 -0.410 0.142 2.207 1.00 0.00 O ATOM 282 CB LEU A 17 1.452 2.697 2.086 1.00 0.00 C ATOM 283 CG LEU A 17 2.250 1.485 1.556 1.00 0.00 C ATOM 284 CD1 LEU A 17 2.159 1.364 0.041 1.00 0.00 C ATOM 285 CD2 LEU A 17 3.689 1.551 2.004 1.00 0.00 C ATOM 0 H LEU A 17 -0.181 4.174 3.375 1.00 0.00 H new ATOM 0 HA LEU A 17 -0.448 2.446 1.118 1.00 0.00 H new ATOM 0 HB2 LEU A 17 1.666 3.560 1.455 1.00 0.00 H new ATOM 0 HB3 LEU A 17 1.807 2.939 3.088 1.00 0.00 H new ATOM 0 HG LEU A 17 1.798 0.589 1.981 1.00 0.00 H new ATOM 0 HD11 LEU A 17 2.734 0.499 -0.290 1.00 0.00 H new ATOM 0 HD12 LEU A 17 1.116 1.241 -0.252 1.00 0.00 H new ATOM 0 HD13 LEU A 17 2.561 2.266 -0.421 1.00 0.00 H new ATOM 0 HD21 LEU A 17 4.230 0.687 1.618 1.00 0.00 H new ATOM 0 HD22 LEU A 17 4.147 2.465 1.625 1.00 0.00 H new ATOM 0 HD23 LEU A 17 3.731 1.549 3.093 1.00 0.00 H new ATOM 297 N SER A 18 -0.473 1.199 4.193 1.00 0.00 N ATOM 298 CA SER A 18 -0.779 -0.019 4.960 1.00 0.00 C ATOM 299 C SER A 18 -2.080 -0.641 4.442 1.00 0.00 C ATOM 300 O SER A 18 -2.086 -1.793 3.998 1.00 0.00 O ATOM 301 CB SER A 18 -0.869 0.278 6.467 1.00 0.00 C ATOM 302 OG SER A 18 -1.169 -0.893 7.211 1.00 0.00 O ATOM 0 H SER A 18 -0.360 2.039 4.760 1.00 0.00 H new ATOM 0 HA SER A 18 0.033 -0.733 4.821 1.00 0.00 H new ATOM 0 HB2 SER A 18 0.075 0.698 6.813 1.00 0.00 H new ATOM 0 HB3 SER A 18 -1.637 1.030 6.645 1.00 0.00 H new ATOM 0 HG SER A 18 -1.218 -0.671 8.164 1.00 0.00 H new HETATM 308 N B3K A 19 -3.157 0.151 4.447 1.00 0.00 N HETATM 309 CB B3K A 19 -4.424 -0.319 3.954 1.00 0.00 C HETATM 310 CG B3K A 19 -5.506 -0.119 5.039 1.00 0.00 C HETATM 311 CD B3K A 19 -5.334 -1.016 6.258 1.00 0.00 C HETATM 312 CE B3K A 19 -6.430 -0.777 7.283 1.00 0.00 C HETATM 313 CF B3K A 19 -6.273 -1.687 8.490 1.00 0.00 C HETATM 314 NZ B3K A 19 -7.351 -1.469 9.494 1.00 0.00 N HETATM 315 CA B3K A 19 -4.858 0.488 2.729 1.00 0.00 C HETATM 316 C B3K A 19 -4.295 -0.016 1.421 1.00 0.00 C HETATM 317 O B3K A 19 -4.736 -1.044 0.884 1.00 0.00 O HETATM 0 HNZ2 B3K A 19 -7.365 -2.016 10.355 1.00 0.00 H new HETATM 0 HNZ1 B3K A 19 -8.076 -0.772 9.321 1.00 0.00 H new HETATM 0 HG3 B3K A 19 -5.494 0.922 5.362 1.00 0.00 H new HETATM 0 HG2 B3K A 19 -6.486 -0.305 4.599 1.00 0.00 H new HETATM 0 HF2 B3K A 19 -6.285 -2.727 8.164 1.00 0.00 H new HETATM 0 HF1 B3K A 19 -5.303 -1.510 8.955 1.00 0.00 H new HETATM 0 HE3 B3K A 19 -6.407 0.264 7.606 1.00 0.00 H new HETATM 0 HE2 B3K A 19 -7.403 -0.947 6.823 1.00 0.00 H new HETATM 0 HD3 B3K A 19 -5.346 -2.061 5.947 1.00 0.00 H new HETATM 0 HD2 B3K A 19 -4.361 -0.830 6.714 1.00 0.00 H new HETATM 0 HB B3K A 19 -4.314 -1.371 3.693 1.00 0.00 H new HETATM 0 HA2 B3K A 19 -5.946 0.480 2.670 1.00 0.00 H new HETATM 0 HA1 B3K A 19 -4.554 1.526 2.866 1.00 0.00 H new ATOM 333 N HIS A 20 -3.250 0.684 0.941 1.00 0.00 N ATOM 334 CA HIS A 20 -2.604 0.397 -0.334 1.00 0.00 C ATOM 335 C HIS A 20 -2.097 -1.050 -0.469 1.00 0.00 C ATOM 336 O HIS A 20 -2.197 -1.662 -1.532 1.00 0.00 O ATOM 337 CB HIS A 20 -1.446 1.340 -0.524 1.00 0.00 C ATOM 338 CG HIS A 20 -0.774 1.111 -1.816 1.00 0.00 C ATOM 339 ND1 HIS A 20 -1.186 1.649 -3.009 1.00 0.00 N ATOM 340 CD2 HIS A 20 0.252 0.294 -2.096 1.00 0.00 C ATOM 341 CE1 HIS A 20 -0.410 1.136 -3.960 1.00 0.00 C ATOM 342 NE2 HIS A 20 0.481 0.321 -3.442 1.00 0.00 N ATOM 0 H HIS A 20 -2.834 1.470 1.439 1.00 0.00 H new ATOM 0 HA HIS A 20 -3.366 0.533 -1.102 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -1.801 2.369 -0.474 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -0.731 1.209 0.288 1.00 0.00 H new ATOM 0 HD1 HIS A 20 -1.945 2.317 -3.142 1.00 0.00 H new ATOM 0 HD2 HIS A 20 0.806 -0.289 -1.375 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -0.500 1.359 -5.013 1.00 0.00 H new ATOM 350 N ILE A 21 -1.503 -1.559 0.590 1.00 0.00 N ATOM 351 CA ILE A 21 -0.939 -2.888 0.575 1.00 0.00 C ATOM 352 C ILE A 21 -1.870 -3.920 1.208 1.00 0.00 C ATOM 353 O ILE A 21 -1.655 -5.123 1.061 1.00 0.00 O ATOM 354 CB ILE A 21 0.494 -2.907 1.176 1.00 0.00 C ATOM 355 CG1 ILE A 21 0.527 -2.705 2.703 1.00 0.00 C ATOM 356 CG2 ILE A 21 1.348 -1.881 0.493 1.00 0.00 C ATOM 357 CD1 ILE A 21 0.629 -3.996 3.487 1.00 0.00 C ATOM 0 H ILE A 21 -1.399 -1.066 1.477 1.00 0.00 H new ATOM 0 HA ILE A 21 -0.839 -3.187 -0.468 1.00 0.00 H new ATOM 0 HB ILE A 21 0.893 -3.905 0.996 1.00 0.00 H new ATOM 0 HG12 ILE A 21 1.374 -2.068 2.958 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -0.374 -2.175 3.010 1.00 0.00 H new ATOM 0 HG21 ILE A 21 2.351 -1.900 0.919 1.00 0.00 H new ATOM 0 HG22 ILE A 21 1.402 -2.104 -0.573 1.00 0.00 H new ATOM 0 HG23 ILE A 21 0.912 -0.892 0.635 1.00 0.00 H new ATOM 0 HD11 ILE A 21 0.647 -3.773 4.554 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -0.231 -4.627 3.263 1.00 0.00 H new ATOM 0 HD13 ILE A 21 1.545 -4.519 3.210 1.00 0.00 H new HETATM 369 N B3K A 22 -2.865 -3.435 1.951 1.00 0.00 N HETATM 370 CB B3K A 22 -3.863 -4.281 2.519 1.00 0.00 C HETATM 371 CG B3K A 22 -3.897 -4.075 4.046 1.00 0.00 C HETATM 372 CD B3K A 22 -3.598 -5.339 4.837 1.00 0.00 C HETATM 373 CE B3K A 22 -3.624 -5.079 6.336 1.00 0.00 C HETATM 374 CF B3K A 22 -3.237 -6.316 7.132 1.00 0.00 C HETATM 375 NZ B3K A 22 -4.309 -7.352 7.124 1.00 0.00 N HETATM 376 CA B3K A 22 -5.251 -3.896 1.976 1.00 0.00 C HETATM 377 C B3K A 22 -5.430 -4.066 0.473 1.00 0.00 C HETATM 378 O B3K A 22 -6.333 -4.805 0.044 1.00 0.00 O HETATM 0 HNZ2 B3K A 22 -4.172 -8.231 7.623 1.00 0.00 H new HETATM 0 HNZ1 B3K A 22 -5.179 -7.182 6.620 1.00 0.00 H new HETATM 0 HG3 B3K A 22 -3.173 -3.307 4.317 1.00 0.00 H new HETATM 0 HG2 B3K A 22 -4.880 -3.701 4.332 1.00 0.00 H new HETATM 0 HF2 B3K A 22 -2.322 -6.740 6.718 1.00 0.00 H new HETATM 0 HF1 B3K A 22 -3.019 -6.030 8.161 1.00 0.00 H new HETATM 0 HE3 B3K A 22 -2.940 -4.265 6.575 1.00 0.00 H new HETATM 0 HE2 B3K A 22 -4.622 -4.755 6.631 1.00 0.00 H new HETATM 0 HD3 B3K A 22 -4.330 -6.107 4.587 1.00 0.00 H new HETATM 0 HD2 B3K A 22 -2.620 -5.726 4.551 1.00 0.00 H new HETATM 0 HB B3K A 22 -3.626 -5.314 2.265 1.00 0.00 H new HETATM 0 HA2 B3K A 22 -6.003 -4.499 2.486 1.00 0.00 H new HETATM 0 HA1 B3K A 22 -5.448 -2.855 2.234 1.00 0.00 H new ATOM 394 N THR A 23 -4.561 -3.411 -0.344 1.00 0.00 N ATOM 395 CA THR A 23 -4.681 -3.502 -1.807 1.00 0.00 C ATOM 396 C THR A 23 -3.702 -4.526 -2.357 1.00 0.00 C ATOM 397 O THR A 23 -4.083 -5.346 -3.198 1.00 0.00 O ATOM 398 CB THR A 23 -4.515 -2.133 -2.529 1.00 0.00 C ATOM 399 OG1 THR A 23 -5.122 -1.091 -1.754 1.00 0.00 O ATOM 400 CG2 THR A 23 -5.160 -2.163 -3.909 1.00 0.00 C ATOM 0 H THR A 23 -3.790 -2.830 -0.015 1.00 0.00 H new ATOM 0 HA THR A 23 -5.700 -3.829 -2.014 1.00 0.00 H new ATOM 0 HB THR A 23 -3.448 -1.940 -2.639 1.00 0.00 H new ATOM 0 HG1 THR A 23 -4.699 -1.051 -0.871 1.00 0.00 H new ATOM 0 HG21 THR A 23 -5.030 -1.195 -4.392 1.00 0.00 H new ATOM 0 HG22 THR A 23 -4.688 -2.937 -4.514 1.00 0.00 H new ATOM 0 HG23 THR A 23 -6.224 -2.379 -3.809 1.00 0.00 H new ATOM 408 N HIS A 24 -2.438 -4.479 -1.896 1.00 0.00 N ATOM 409 CA HIS A 24 -1.439 -5.483 -2.314 1.00 0.00 C ATOM 410 C HIS A 24 -1.891 -6.849 -1.859 1.00 0.00 C ATOM 411 O HIS A 24 -1.589 -7.889 -2.452 1.00 0.00 O ATOM 412 CB HIS A 24 -0.059 -5.175 -1.746 1.00 0.00 C ATOM 413 CG HIS A 24 0.737 -4.234 -2.588 1.00 0.00 C ATOM 414 ND1 HIS A 24 1.750 -4.615 -3.456 1.00 0.00 N ATOM 415 CD2 HIS A 24 0.620 -2.895 -2.735 1.00 0.00 C ATOM 416 CE1 HIS A 24 2.171 -3.513 -4.081 1.00 0.00 C ATOM 417 NE2 HIS A 24 1.514 -2.486 -3.692 1.00 0.00 N ATOM 0 H HIS A 24 -2.088 -3.773 -1.248 1.00 0.00 H new ATOM 0 HA HIS A 24 -1.359 -5.457 -3.401 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -0.172 -4.750 -0.749 1.00 0.00 H new ATOM 0 HB3 HIS A 24 0.495 -6.107 -1.634 1.00 0.00 H new ATOM 0 HD1 HIS A 24 2.107 -5.561 -3.591 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -0.061 -2.256 -2.192 1.00 0.00 H new ATOM 0 HE1 HIS A 24 2.961 -3.491 -4.817 1.00 0.00 H new HETATM 425 N B3Q A 25 -2.620 -6.770 -0.781 1.00 0.00 N HETATM 426 CB B3Q A 25 -3.280 -7.874 -0.154 1.00 0.00 C HETATM 427 CG B3Q A 25 -2.660 -8.238 1.202 1.00 0.00 C HETATM 428 CA B3Q A 25 -4.681 -7.341 0.023 1.00 0.00 C HETATM 429 C B3Q A 25 -5.802 -8.329 -0.218 1.00 0.00 C HETATM 430 O B3Q A 25 -5.597 -9.547 -0.275 1.00 0.00 O HETATM 435 CD B3Q A 25 -1.258 -8.830 1.106 1.00 0.00 C HETATM 438 CE B3Q A 25 -0.195 -7.901 1.661 1.00 0.00 C HETATM 439 NF2 B3Q A 25 0.349 -7.044 0.804 1.00 0.00 N HETATM 441 OF1 B3Q A 25 0.133 -7.953 2.846 1.00 0.00 O HETATM 0 HGA B3Q A 25 -2.624 -7.344 1.825 1.00 0.00 H new HETATM 0 HG B3Q A 25 -3.311 -8.952 1.707 1.00 0.00 H new HETATM 0 HB B3Q A 25 -3.215 -8.793 -0.737 1.00 0.00 H new HETATM 0 HAA B3Q A 25 -4.776 -6.954 1.038 1.00 0.00 H new HETATM 0 HA B3Q A 25 -4.816 -6.497 -0.653 1.00 0.00 H new HETATM 0 H9 B3Q A 25 -1.229 -9.775 1.648 1.00 0.00 H new HETATM 0 H8 B3Q A 25 -1.032 -9.053 0.063 1.00 0.00 H new HETATM 0 H12 B3Q A 25 1.069 -6.395 1.120 1.00 0.00 H new HETATM 0 H11 B3Q A 25 0.046 -7.035 -0.170 1.00 0.00 H new ATOM 445 N ASN A 26 -7.007 -7.766 -0.352 1.00 0.00 N ATOM 446 CA ASN A 26 -8.220 -8.552 -0.590 1.00 0.00 C ATOM 447 C ASN A 26 -8.660 -8.450 -2.049 1.00 0.00 C ATOM 448 O ASN A 26 -8.369 -7.459 -2.726 1.00 0.00 O ATOM 449 CB ASN A 26 -9.352 -8.082 0.331 1.00 0.00 C ATOM 450 CG ASN A 26 -9.114 -8.452 1.784 1.00 0.00 C ATOM 451 OD1 ASN A 26 -9.516 -9.524 2.238 1.00 0.00 O ATOM 452 ND2 ASN A 26 -8.457 -7.564 2.520 1.00 0.00 N ATOM 0 H ASN A 26 -7.168 -6.760 -0.299 1.00 0.00 H new ATOM 0 HA ASN A 26 -7.993 -9.595 -0.370 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -9.458 -7.000 0.248 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -10.293 -8.521 -0.002 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -8.267 -7.757 3.503 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -8.142 -6.688 2.102 1.00 0.00 H new ATOM 459 N LYS A 27 -9.365 -9.486 -2.521 1.00 0.00 N ATOM 460 CA LYS A 27 -9.859 -9.536 -3.902 1.00 0.00 C ATOM 461 C LYS A 27 -11.297 -9.018 -3.999 1.00 0.00 C ATOM 462 O LYS A 27 -11.633 -8.284 -4.933 1.00 0.00 O ATOM 463 CB LYS A 27 -9.781 -10.967 -4.449 1.00 0.00 C ATOM 464 CG LYS A 27 -8.366 -11.433 -4.760 1.00 0.00 C ATOM 465 CD LYS A 27 -8.352 -12.858 -5.293 1.00 0.00 C ATOM 466 CE LYS A 27 -6.939 -13.333 -5.602 1.00 0.00 C ATOM 467 NZ LYS A 27 -6.388 -12.699 -6.834 1.00 0.00 N1+ ATOM 0 H LYS A 27 -9.607 -10.305 -1.963 1.00 0.00 H new ATOM 0 HA LYS A 27 -9.222 -8.888 -4.504 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -10.226 -11.648 -3.723 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -10.382 -11.032 -5.356 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -7.915 -10.765 -5.494 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -7.756 -11.375 -3.858 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -8.807 -13.524 -4.560 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -8.960 -12.914 -6.196 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -6.289 -13.107 -4.757 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -6.940 -14.416 -5.722 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -5.425 -13.052 -7.005 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -6.993 -12.936 -7.646 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -6.362 -11.667 -6.711 1.00 0.00 H new ATOM 481 N LYS A 28 -12.134 -9.406 -3.028 1.00 0.00 N ATOM 482 CA LYS A 28 -13.537 -8.988 -2.992 1.00 0.00 C ATOM 483 C LYS A 28 -13.865 -8.306 -1.665 1.00 0.00 C ATOM 484 O LYS A 28 -13.808 -8.922 -0.598 1.00 0.00 O ATOM 485 CB LYS A 28 -14.465 -10.188 -3.216 1.00 0.00 C ATOM 486 CG LYS A 28 -14.488 -10.689 -4.653 1.00 0.00 C ATOM 487 CD LYS A 28 -15.435 -11.867 -4.817 1.00 0.00 C ATOM 488 CE LYS A 28 -15.463 -12.363 -6.253 1.00 0.00 C ATOM 489 NZ LYS A 28 -16.394 -13.512 -6.426 1.00 0.00 N1+ ATOM 0 H LYS A 28 -11.860 -10.012 -2.254 1.00 0.00 H new ATOM 0 HA LYS A 28 -13.696 -8.271 -3.797 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -14.154 -11.003 -2.562 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -15.477 -9.912 -2.921 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -14.793 -9.880 -5.317 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -13.483 -10.985 -4.953 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -15.127 -12.678 -4.157 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -16.440 -11.573 -4.513 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -15.765 -11.549 -6.912 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -14.459 -12.661 -6.554 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -16.384 -13.820 -7.419 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -16.092 -14.298 -5.816 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -17.357 -13.221 -6.164 1.00 0.00 H new HETATM 503 N NH2 A 29 -14.199 -7.022 -1.733 1.00 0.00 N TER 506 NH2 A 29 HETATM 507 ZN ZN A 101 1.837 -0.736 -4.322 1.00 0.00 ZN