USER MOD reduce.3.24.130724 H: found=0, std=0, add=254, 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 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 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 Set 1.1: A 15 B3D OE1 : rot -114:sc= 1.22 USER MOD Set 1.2: A 18 SER OG : rot 26:sc= 0.561! USER MOD Single : A 1 LYS N :NH3+ 180:sc= 0 (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+ 179:sc= 0 (180deg=-0.00238) USER MOD Single : A 10 MMO NH1 :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 SER OG : rot 85:sc= 0.242 USER MOD Single : A 16 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 23 THR OG1 : rot 60:sc= 1.01 USER MOD Single : A 26 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 LYS NZ :NH3+ -111:sc= 0.0345 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 8.399 1.928 5.714 1.00 0.00 N ATOM 2 CA LYS A 1 6.998 2.296 6.054 1.00 0.00 C ATOM 3 C LYS A 1 6.384 3.184 4.969 1.00 0.00 C ATOM 4 O LYS A 1 5.261 2.936 4.522 1.00 0.00 O ATOM 5 CB LYS A 1 6.950 3.011 7.413 1.00 0.00 C ATOM 6 CG LYS A 1 7.186 2.091 8.601 1.00 0.00 C ATOM 7 CD LYS A 1 7.118 2.851 9.916 1.00 0.00 C ATOM 8 CE LYS A 1 7.348 1.930 11.104 1.00 0.00 C ATOM 9 NZ LYS A 1 7.281 2.665 12.397 1.00 0.00 N1+ ATOM 0 H1 LYS A 1 8.792 1.326 6.466 1.00 0.00 H new ATOM 0 H2 LYS A 1 8.413 1.410 4.812 1.00 0.00 H new ATOM 0 H3 LYS A 1 8.973 2.791 5.626 1.00 0.00 H new ATOM 0 HA LYS A 1 6.413 1.378 6.115 1.00 0.00 H new ATOM 0 HB2 LYS A 1 7.700 3.802 7.423 1.00 0.00 H new ATOM 0 HB3 LYS A 1 5.978 3.492 7.526 1.00 0.00 H new ATOM 0 HG2 LYS A 1 6.441 1.296 8.600 1.00 0.00 H new ATOM 0 HG3 LYS A 1 8.161 1.614 8.505 1.00 0.00 H new ATOM 0 HD2 LYS A 1 7.866 3.644 9.919 1.00 0.00 H new ATOM 0 HD3 LYS A 1 6.144 3.332 10.010 1.00 0.00 H new ATOM 0 HE2 LYS A 1 6.601 1.136 11.098 1.00 0.00 H new ATOM 0 HE3 LYS A 1 8.322 1.451 11.009 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 7.443 2.002 13.182 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 8.011 3.406 12.413 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 6.343 3.101 12.500 1.00 0.00 H new ATOM 25 N TYR A 2 7.139 4.210 4.544 1.00 0.00 N ATOM 26 CA TYR A 2 6.692 5.152 3.507 1.00 0.00 C ATOM 27 C TYR A 2 6.902 4.561 2.099 1.00 0.00 C ATOM 28 O TYR A 2 7.814 3.746 1.927 1.00 0.00 O ATOM 29 CB TYR A 2 7.461 6.473 3.640 1.00 0.00 C ATOM 30 CG TYR A 2 7.082 7.281 4.862 1.00 0.00 C ATOM 31 CD1 TYR A 2 6.062 8.222 4.807 1.00 0.00 C ATOM 32 CD2 TYR A 2 7.746 7.102 6.069 1.00 0.00 C ATOM 33 CE1 TYR A 2 5.713 8.962 5.921 1.00 0.00 C ATOM 34 CE2 TYR A 2 7.403 7.838 7.187 1.00 0.00 C ATOM 35 CZ TYR A 2 6.387 8.766 7.108 1.00 0.00 C ATOM 36 OH TYR A 2 6.042 9.501 8.219 1.00 0.00 O ATOM 0 H TYR A 2 8.071 4.409 4.908 1.00 0.00 H new ATOM 0 HA TYR A 2 5.627 5.336 3.645 1.00 0.00 H new ATOM 0 HB2 TYR A 2 8.529 6.259 3.675 1.00 0.00 H new ATOM 0 HB3 TYR A 2 7.286 7.076 2.749 1.00 0.00 H new ATOM 0 HD1 TYR A 2 5.533 8.378 3.879 1.00 0.00 H new ATOM 0 HD2 TYR A 2 8.543 6.376 6.135 1.00 0.00 H new ATOM 0 HE1 TYR A 2 4.917 9.690 5.862 1.00 0.00 H new ATOM 0 HE2 TYR A 2 7.929 7.687 8.118 1.00 0.00 H new ATOM 0 HH TYR A 2 6.612 9.241 8.973 1.00 0.00 H new HETATM 46 N MAA A 3 6.057 4.938 1.057 1.00 0.00 N HETATM 47 CM MAA A 3 4.932 5.880 1.305 1.00 0.00 C HETATM 48 CA MAA A 3 6.206 4.406 -0.335 1.00 0.00 C HETATM 49 CB MAA A 3 7.627 4.550 -0.851 1.00 0.00 C HETATM 50 C MAA A 3 5.854 2.939 -0.419 1.00 0.00 C HETATM 51 O MAA A 3 6.014 2.180 0.538 1.00 0.00 O HETATM 0 HM3 MAA A 3 5.045 6.757 0.668 1.00 0.00 H new HETATM 0 HM2 MAA A 3 3.987 5.386 1.079 1.00 0.00 H new HETATM 0 HM1 MAA A 3 4.939 6.188 2.351 1.00 0.00 H new HETATM 0 HB3 MAA A 3 7.906 5.604 -0.858 1.00 0.00 H new HETATM 0 HB2 MAA A 3 8.307 3.999 -0.202 1.00 0.00 H new HETATM 0 HB1 MAA A 3 7.689 4.151 -1.864 1.00 0.00 H new HETATM 0 HA MAA A 3 5.521 4.998 -0.942 1.00 0.00 H new ATOM 59 N CYS A 4 5.431 2.563 -1.611 1.00 0.00 N ATOM 60 CA CYS A 4 5.039 1.213 -1.933 1.00 0.00 C ATOM 61 C CYS A 4 6.221 0.280 -2.128 1.00 0.00 C ATOM 62 O CYS A 4 7.255 0.655 -2.687 1.00 0.00 O ATOM 63 CB CYS A 4 4.178 1.266 -3.153 1.00 0.00 C ATOM 64 SG CYS A 4 3.929 -0.319 -3.917 1.00 0.00 S ATOM 0 H CYS A 4 5.350 3.207 -2.398 1.00 0.00 H new ATOM 0 HA CYS A 4 4.486 0.796 -1.091 1.00 0.00 H new ATOM 0 HB2 CYS A 4 3.209 1.687 -2.886 1.00 0.00 H new ATOM 0 HB3 CYS A 4 4.631 1.942 -3.878 1.00 0.00 H new ATOM 69 N PRO A 5 6.043 -0.966 -1.647 1.00 0.00 N ATOM 70 CA PRO A 5 7.069 -2.013 -1.694 1.00 0.00 C ATOM 71 C PRO A 5 7.065 -2.928 -2.931 1.00 0.00 C ATOM 72 O PRO A 5 8.085 -3.561 -3.220 1.00 0.00 O ATOM 73 CB PRO A 5 6.656 -2.799 -0.461 1.00 0.00 C ATOM 74 CG PRO A 5 5.178 -2.854 -0.592 1.00 0.00 C ATOM 75 CD PRO A 5 4.813 -1.455 -0.940 1.00 0.00 C ATOM 0 HA PRO A 5 8.077 -1.601 -1.735 1.00 0.00 H new ATOM 0 HB2 PRO A 5 7.099 -3.795 -0.448 1.00 0.00 H new ATOM 0 HB3 PRO A 5 6.963 -2.301 0.459 1.00 0.00 H new ATOM 0 HG2 PRO A 5 4.869 -3.555 -1.367 1.00 0.00 H new ATOM 0 HG3 PRO A 5 4.704 -3.175 0.335 1.00 0.00 H new ATOM 0 HD2 PRO A 5 3.932 -1.413 -1.581 1.00 0.00 H new ATOM 0 HD3 PRO A 5 4.591 -0.861 -0.054 1.00 0.00 H new ATOM 83 N GLU A 6 5.938 -3.001 -3.654 1.00 0.00 N ATOM 84 CA GLU A 6 5.870 -3.929 -4.814 1.00 0.00 C ATOM 85 C GLU A 6 5.330 -3.283 -6.084 1.00 0.00 C ATOM 86 O GLU A 6 5.498 -3.840 -7.175 1.00 0.00 O ATOM 87 CB GLU A 6 5.060 -5.217 -4.515 1.00 0.00 C ATOM 88 CG GLU A 6 4.918 -5.576 -3.042 1.00 0.00 C ATOM 89 CD GLU A 6 4.649 -7.052 -2.825 1.00 0.00 C ATOM 90 OE1 GLU A 6 3.463 -7.438 -2.772 1.00 0.00 O ATOM 91 OE2 GLU A 6 5.625 -7.823 -2.710 1.00 0.00 O1- ATOM 0 H GLU A 6 5.092 -2.460 -3.476 1.00 0.00 H new ATOM 0 HA GLU A 6 6.911 -4.201 -4.989 1.00 0.00 H new ATOM 0 HB2 GLU A 6 4.063 -5.105 -4.941 1.00 0.00 H new ATOM 0 HB3 GLU A 6 5.535 -6.052 -5.030 1.00 0.00 H new ATOM 0 HG2 GLU A 6 5.829 -5.295 -2.514 1.00 0.00 H new ATOM 0 HG3 GLU A 6 4.105 -4.995 -2.607 1.00 0.00 H new ATOM 98 N CYS A 7 4.695 -2.120 -5.958 1.00 0.00 N ATOM 99 CA CYS A 7 4.159 -1.431 -7.123 1.00 0.00 C ATOM 100 C CYS A 7 4.468 0.072 -7.089 1.00 0.00 C ATOM 101 O CYS A 7 4.270 0.733 -6.082 1.00 0.00 O ATOM 102 CB CYS A 7 2.661 -1.702 -7.374 1.00 0.00 C ATOM 103 SG CYS A 7 1.478 -0.556 -6.617 1.00 0.00 S ATOM 0 H CYS A 7 4.541 -1.642 -5.070 1.00 0.00 H new ATOM 0 HA CYS A 7 4.680 -1.860 -7.979 1.00 0.00 H new ATOM 0 HB2 CYS A 7 2.492 -1.700 -8.451 1.00 0.00 H new ATOM 0 HB3 CYS A 7 2.434 -2.707 -7.018 1.00 0.00 H new ATOM 108 N PRO A 8 4.991 0.602 -8.215 1.00 0.00 N ATOM 109 CA PRO A 8 5.377 2.024 -8.417 1.00 0.00 C ATOM 110 C PRO A 8 4.379 3.104 -7.930 1.00 0.00 C ATOM 111 O PRO A 8 4.387 4.227 -8.452 1.00 0.00 O ATOM 112 CB PRO A 8 5.543 2.098 -9.938 1.00 0.00 C ATOM 113 CG PRO A 8 5.999 0.741 -10.331 1.00 0.00 C ATOM 114 CD PRO A 8 5.311 -0.209 -9.390 1.00 0.00 C ATOM 0 HA PRO A 8 6.257 2.257 -7.817 1.00 0.00 H new ATOM 0 HB2 PRO A 8 4.604 2.358 -10.427 1.00 0.00 H new ATOM 0 HB3 PRO A 8 6.271 2.858 -10.221 1.00 0.00 H new ATOM 0 HG2 PRO A 8 5.737 0.525 -11.367 1.00 0.00 H new ATOM 0 HG3 PRO A 8 7.083 0.654 -10.252 1.00 0.00 H new ATOM 0 HD2 PRO A 8 4.411 -0.629 -9.839 1.00 0.00 H new ATOM 0 HD3 PRO A 8 5.958 -1.047 -9.129 1.00 0.00 H new ATOM 122 N LYS A 9 3.537 2.785 -6.932 1.00 0.00 N ATOM 123 CA LYS A 9 2.625 3.724 -6.369 1.00 0.00 C ATOM 124 C LYS A 9 3.288 4.249 -5.079 1.00 0.00 C ATOM 125 O LYS A 9 3.232 3.586 -4.046 1.00 0.00 O ATOM 126 CB LYS A 9 1.282 3.027 -6.114 1.00 0.00 C ATOM 127 CG LYS A 9 0.065 3.813 -6.597 1.00 0.00 C ATOM 128 CD LYS A 9 -0.362 3.378 -7.993 1.00 0.00 C ATOM 129 CE LYS A 9 -1.566 4.169 -8.488 1.00 0.00 C ATOM 130 NZ LYS A 9 -1.208 5.568 -8.857 1.00 0.00 N1+ ATOM 0 H LYS A 9 3.490 1.858 -6.510 1.00 0.00 H new ATOM 0 HA LYS A 9 2.413 4.565 -7.030 1.00 0.00 H new ATOM 0 HB2 LYS A 9 1.291 2.055 -6.607 1.00 0.00 H new ATOM 0 HB3 LYS A 9 1.179 2.842 -5.045 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -0.762 3.670 -5.901 1.00 0.00 H new ATOM 0 HG3 LYS A 9 0.297 4.878 -6.602 1.00 0.00 H new ATOM 0 HD2 LYS A 9 0.469 3.510 -8.685 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -0.604 2.315 -7.985 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -1.998 3.666 -9.353 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -2.332 4.184 -7.713 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -2.054 6.063 -9.204 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -0.836 6.063 -8.022 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -0.484 5.556 -9.603 1.00 0.00 H new HETATM 144 N MMO A 10 3.933 5.449 -5.113 1.00 0.00 N HETATM 145 CA MMO A 10 4.633 5.982 -3.914 1.00 0.00 C HETATM 146 C MMO A 10 4.141 7.388 -3.583 1.00 0.00 C HETATM 147 O MMO A 10 4.329 8.343 -4.348 1.00 0.00 O HETATM 148 CB MMO A 10 6.135 5.964 -4.254 1.00 0.00 C HETATM 149 CG MMO A 10 6.741 4.580 -4.157 1.00 0.00 C HETATM 150 CD MMO A 10 8.254 4.618 -4.292 1.00 0.00 C HETATM 151 NE MMO A 10 8.845 3.277 -4.235 1.00 0.00 N HETATM 152 CZ MMO A 10 10.160 3.019 -4.288 1.00 0.00 C HETATM 153 NH2 MMO A 10 10.583 1.764 -4.228 1.00 0.00 N HETATM 154 NH1 MMO A 10 11.051 4.002 -4.400 1.00 0.00 N HETATM 155 CN MMO A 10 3.836 6.303 -6.314 1.00 0.00 C HETATM 0 HH22 MMO A 10 11.582 1.560 -4.268 1.00 0.00 H new HETATM 0 HH21 MMO A 10 9.910 1.002 -4.142 1.00 0.00 H new HETATM 0 HH11 MMO A 10 11.991 3.608 -4.424 1.00 0.00 H new HETATM 0 HCG2 MMO A 10 6.472 4.131 -3.201 1.00 0.00 H new HETATM 0 HCG1 MMO A 10 6.322 3.944 -4.937 1.00 0.00 H new HETATM 0 HCD2 MMO A 10 8.522 5.092 -5.236 1.00 0.00 H new HETATM 0 HCD1 MMO A 10 8.674 5.233 -3.496 1.00 0.00 H new HETATM 0 HCB2 MMO A 10 6.279 6.349 -5.263 1.00 0.00 H new HETATM 0 HCB1 MMO A 10 6.664 6.636 -3.578 1.00 0.00 H new HETATM 0 HE MMO A 10 8.210 2.483 -4.149 1.00 0.00 H new HETATM 0 HC3 MMO A 10 3.301 7.220 -6.066 1.00 0.00 H new HETATM 0 HC2 MMO A 10 4.837 6.551 -6.666 1.00 0.00 H new HETATM 0 HC1 MMO A 10 3.298 5.769 -7.097 1.00 0.00 H new HETATM 0 HA MMO A 10 4.434 5.379 -3.028 1.00 0.00 H new ATOM 171 N PHE A 11 3.541 7.490 -2.426 1.00 0.00 N ATOM 172 CA PHE A 11 2.875 8.699 -1.993 1.00 0.00 C ATOM 173 C PHE A 11 3.637 9.385 -0.868 1.00 0.00 C ATOM 174 O PHE A 11 4.629 10.072 -1.130 1.00 0.00 O ATOM 175 CB PHE A 11 1.412 8.311 -1.612 1.00 0.00 C ATOM 176 CG PHE A 11 1.101 6.851 -1.921 1.00 0.00 C ATOM 177 CD1 PHE A 11 1.100 6.395 -3.242 1.00 0.00 C ATOM 178 CD2 PHE A 11 0.894 5.924 -0.904 1.00 0.00 C ATOM 179 CE1 PHE A 11 0.901 5.069 -3.536 1.00 0.00 C ATOM 180 CE2 PHE A 11 0.677 4.592 -1.207 1.00 0.00 C ATOM 181 CZ PHE A 11 0.685 4.168 -2.535 1.00 0.00 C ATOM 0 H PHE A 11 3.498 6.730 -1.747 1.00 0.00 H new ATOM 0 HA PHE A 11 2.847 9.440 -2.792 1.00 0.00 H new ATOM 0 HB2 PHE A 11 1.254 8.497 -0.550 1.00 0.00 H new ATOM 0 HB3 PHE A 11 0.716 8.951 -2.154 1.00 0.00 H new ATOM 0 HD1 PHE A 11 1.259 7.098 -4.046 1.00 0.00 H new ATOM 0 HD2 PHE A 11 0.903 6.246 0.127 1.00 0.00 H new ATOM 0 HE1 PHE A 11 0.916 4.738 -4.564 1.00 0.00 H new ATOM 0 HE2 PHE A 11 0.501 3.880 -0.414 1.00 0.00 H new ATOM 0 HZ PHE A 11 0.520 3.127 -2.771 1.00 0.00 H new HETATM 191 N NLE A 12 3.187 9.191 0.378 1.00 0.00 N HETATM 192 CA NLE A 12 3.809 9.809 1.549 1.00 0.00 C HETATM 193 C NLE A 12 3.109 9.345 2.825 1.00 0.00 C HETATM 194 O NLE A 12 3.561 9.648 3.934 1.00 0.00 O HETATM 195 CB NLE A 12 3.740 11.340 1.422 1.00 0.00 C HETATM 196 CG NLE A 12 4.852 12.102 2.146 1.00 0.00 C HETATM 197 CD NLE A 12 4.435 12.508 3.552 1.00 0.00 C HETATM 198 CE NLE A 12 5.557 13.259 4.234 1.00 0.00 C HETATM 0 HG3 NLE A 12 5.745 11.480 2.197 1.00 0.00 H new HETATM 0 HG2 NLE A 12 5.115 12.992 1.574 1.00 0.00 H new HETATM 0 HE3 NLE A 12 6.438 12.620 4.294 1.00 0.00 H new HETATM 0 HE2 NLE A 12 5.796 14.155 3.661 1.00 0.00 H new HETATM 0 HE1 NLE A 12 5.246 13.544 5.239 1.00 0.00 H new HETATM 0 HD3 NLE A 12 3.543 13.133 3.508 1.00 0.00 H new HETATM 0 HD2 NLE A 12 4.175 11.622 4.132 1.00 0.00 H new HETATM 0 HB3 NLE A 12 3.769 11.603 0.365 1.00 0.00 H new HETATM 0 HB2 NLE A 12 2.778 11.678 1.808 1.00 0.00 H new HETATM 0 HA NLE A 12 4.855 9.506 1.603 1.00 0.00 H new HETATM 0 H NLE A 12 2.401 8.552 0.496 1.00 0.00 H new ATOM 210 N ARG A 13 2.011 8.593 2.660 1.00 0.00 N ATOM 211 CA ARG A 13 1.261 8.087 3.796 1.00 0.00 C ATOM 212 C ARG A 13 1.540 6.608 3.941 1.00 0.00 C ATOM 213 O ARG A 13 1.206 5.809 3.059 1.00 0.00 O ATOM 214 CB ARG A 13 -0.237 8.354 3.638 1.00 0.00 C ATOM 215 CG ARG A 13 -0.639 9.793 3.932 1.00 0.00 C ATOM 216 CD ARG A 13 -2.067 9.872 4.442 1.00 0.00 C ATOM 217 NE ARG A 13 -2.478 11.253 4.718 1.00 0.00 N ATOM 218 CZ ARG A 13 -3.651 11.606 5.265 1.00 0.00 C ATOM 219 NH1 ARG A 13 -4.555 10.690 5.606 1.00 0.00 N1+ ATOM 220 NH2 ARG A 13 -3.917 12.888 5.470 1.00 0.00 N ATOM 0 H ARG A 13 1.632 8.328 1.751 1.00 0.00 H new ATOM 0 HA ARG A 13 1.579 8.608 4.699 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -0.536 8.104 2.620 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -0.787 7.689 4.304 1.00 0.00 H new ATOM 0 HG2 ARG A 13 0.038 10.218 4.673 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -0.540 10.393 3.027 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -2.740 9.434 3.704 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -2.160 9.278 5.351 1.00 0.00 H new ATOM 0 HE ARG A 13 -1.825 11.998 4.477 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -4.361 9.700 5.453 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -5.441 10.978 6.021 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -3.232 13.599 5.212 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -4.807 13.164 5.885 1.00 0.00 H new ATOM 234 N SER A 14 2.169 6.254 5.058 1.00 0.00 N ATOM 235 CA SER A 14 2.548 4.872 5.323 1.00 0.00 C ATOM 236 C SER A 14 1.374 4.035 5.829 1.00 0.00 C ATOM 237 O SER A 14 1.240 2.873 5.447 1.00 0.00 O ATOM 238 CB SER A 14 3.703 4.820 6.326 1.00 0.00 C ATOM 239 OG SER A 14 3.391 5.540 7.507 1.00 0.00 O ATOM 0 H SER A 14 2.427 6.909 5.796 1.00 0.00 H new ATOM 0 HA SER A 14 2.870 4.440 4.375 1.00 0.00 H new ATOM 0 HB2 SER A 14 3.923 3.782 6.577 1.00 0.00 H new ATOM 0 HB3 SER A 14 4.602 5.235 5.871 1.00 0.00 H new ATOM 0 HG SER A 14 2.895 4.960 8.122 1.00 0.00 H new HETATM 245 OE1 B3D A 15 0.448 1.854 9.562 1.00 0.00 O HETATM 246 CD B3D A 15 0.662 3.043 9.246 1.00 0.00 C HETATM 247 OE2 B3D A 15 1.791 3.575 9.308 1.00 0.00 O HETATM 248 CG B3D A 15 -0.507 3.884 8.763 1.00 0.00 C HETATM 249 CB B3D A 15 -0.608 3.940 7.224 1.00 0.00 C HETATM 250 N B3D A 15 0.541 4.627 6.693 1.00 0.00 N HETATM 251 CA B3D A 15 -1.905 4.683 6.885 1.00 0.00 C HETATM 252 C B3D A 15 -2.489 4.292 5.555 1.00 0.00 C HETATM 253 O B3D A 15 -2.973 3.160 5.371 1.00 0.00 O HETATM 0 HG3 B3D A 15 -0.406 4.897 9.153 1.00 0.00 H new HETATM 0 HG2 B3D A 15 -1.433 3.477 9.169 1.00 0.00 H new HETATM 0 HE1 B3D A 15 0.180 1.347 8.767 1.00 0.00 H new HETATM 0 HB B3D A 15 -0.626 2.942 6.785 1.00 0.00 H new HETATM 0 HA2 B3D A 15 -2.640 4.490 7.667 1.00 0.00 H new HETATM 0 HA1 B3D A 15 -1.711 5.756 6.887 1.00 0.00 H new ATOM 260 N HIS A 16 -2.409 5.240 4.603 1.00 0.00 N ATOM 261 CA HIS A 16 -2.927 5.058 3.240 1.00 0.00 C ATOM 262 C HIS A 16 -2.229 3.905 2.516 1.00 0.00 C ATOM 263 O HIS A 16 -2.866 3.205 1.732 1.00 0.00 O ATOM 264 CB HIS A 16 -2.773 6.350 2.433 1.00 0.00 C ATOM 265 CG HIS A 16 -3.830 6.540 1.387 1.00 0.00 C ATOM 266 ND1 HIS A 16 -4.915 7.375 1.555 1.00 0.00 N ATOM 267 CD2 HIS A 16 -3.962 6.000 0.152 1.00 0.00 C ATOM 268 CE1 HIS A 16 -5.669 7.339 0.471 1.00 0.00 C ATOM 269 NE2 HIS A 16 -5.112 6.513 -0.396 1.00 0.00 N ATOM 0 H HIS A 16 -1.983 6.153 4.760 1.00 0.00 H new ATOM 0 HA HIS A 16 -3.985 4.809 3.325 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -2.795 7.199 3.116 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -1.795 6.353 1.952 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -3.288 5.297 -0.315 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -6.585 7.891 0.320 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -5.477 6.292 -1.323 1.00 0.00 H new ATOM 278 N LEU A 17 -0.916 3.729 2.762 1.00 0.00 N ATOM 279 CA LEU A 17 -0.162 2.636 2.155 1.00 0.00 C ATOM 280 C LEU A 17 -0.407 1.315 2.879 1.00 0.00 C ATOM 281 O LEU A 17 -0.376 0.273 2.246 1.00 0.00 O ATOM 282 CB LEU A 17 1.352 2.906 2.105 1.00 0.00 C ATOM 283 CG LEU A 17 2.211 1.711 1.630 1.00 0.00 C ATOM 284 CD1 LEU A 17 2.172 1.544 0.114 1.00 0.00 C ATOM 285 CD2 LEU A 17 3.630 1.844 2.125 1.00 0.00 C ATOM 0 H LEU A 17 -0.366 4.331 3.375 1.00 0.00 H new ATOM 0 HA LEU A 17 -0.529 2.566 1.131 1.00 0.00 H new ATOM 0 HB2 LEU A 17 1.534 3.752 1.442 1.00 0.00 H new ATOM 0 HB3 LEU A 17 1.686 3.203 3.099 1.00 0.00 H new ATOM 0 HG LEU A 17 1.779 0.808 2.061 1.00 0.00 H new ATOM 0 HD11 LEU A 17 2.789 0.693 -0.174 1.00 0.00 H new ATOM 0 HD12 LEU A 17 1.145 1.372 -0.207 1.00 0.00 H new ATOM 0 HD13 LEU A 17 2.554 2.447 -0.361 1.00 0.00 H new ATOM 0 HD21 LEU A 17 4.217 0.993 1.780 1.00 0.00 H new ATOM 0 HD22 LEU A 17 4.065 2.766 1.739 1.00 0.00 H new ATOM 0 HD23 LEU A 17 3.634 1.869 3.215 1.00 0.00 H new ATOM 297 N SER A 18 -0.584 1.355 4.206 1.00 0.00 N ATOM 298 CA SER A 18 -0.858 0.137 4.983 1.00 0.00 C ATOM 299 C SER A 18 -2.113 -0.545 4.442 1.00 0.00 C ATOM 300 O SER A 18 -2.052 -1.689 3.985 1.00 0.00 O ATOM 301 CB SER A 18 -1.018 0.446 6.477 1.00 0.00 C ATOM 302 OG SER A 18 0.164 1.011 7.013 1.00 0.00 O ATOM 0 H SER A 18 -0.543 2.210 4.761 1.00 0.00 H new ATOM 0 HA SER A 18 -0.006 -0.535 4.878 1.00 0.00 H new ATOM 0 HB2 SER A 18 -1.851 1.134 6.621 1.00 0.00 H new ATOM 0 HB3 SER A 18 -1.263 -0.469 7.016 1.00 0.00 H new ATOM 0 HG SER A 18 0.665 1.459 6.300 1.00 0.00 H new HETATM 308 N B3K A 19 -3.231 0.190 4.442 1.00 0.00 N HETATM 309 CB B3K A 19 -4.468 -0.333 3.931 1.00 0.00 C HETATM 310 CG B3K A 19 -5.576 -0.172 4.996 1.00 0.00 C HETATM 311 CD B3K A 19 -5.360 -1.005 6.254 1.00 0.00 C HETATM 312 CE B3K A 19 -6.466 -0.773 7.271 1.00 0.00 C HETATM 313 CF B3K A 19 -6.253 -1.607 8.524 1.00 0.00 C HETATM 314 NZ B3K A 19 -7.331 -1.389 9.527 1.00 0.00 N HETATM 315 CA B3K A 19 -4.912 0.456 2.698 1.00 0.00 C HETATM 316 C B3K A 19 -4.311 -0.025 1.400 1.00 0.00 C HETATM 317 O B3K A 19 -4.717 -1.059 0.848 1.00 0.00 O HETATM 0 HNZ2 B3K A 19 -7.309 -1.889 10.416 1.00 0.00 H new HETATM 0 HNZ1 B3K A 19 -8.091 -0.740 9.325 1.00 0.00 H new HETATM 0 HG3 B3K A 19 -5.644 0.879 5.277 1.00 0.00 H new HETATM 0 HG2 B3K A 19 -6.533 -0.446 4.552 1.00 0.00 H new HETATM 0 HF2 B3K A 19 -6.216 -2.663 8.255 1.00 0.00 H new HETATM 0 HF1 B3K A 19 -5.289 -1.357 8.967 1.00 0.00 H new HETATM 0 HE3 B3K A 19 -6.501 0.283 7.537 1.00 0.00 H new HETATM 0 HE2 B3K A 19 -7.429 -1.022 6.826 1.00 0.00 H new HETATM 0 HD3 B3K A 19 -5.322 -2.062 5.990 1.00 0.00 H new HETATM 0 HD2 B3K A 19 -4.397 -0.753 6.698 1.00 0.00 H new HETATM 0 HB B3K A 19 -4.312 -1.381 3.677 1.00 0.00 H new HETATM 0 HA2 B3K A 19 -5.998 0.406 2.622 1.00 0.00 H new HETATM 0 HA1 B3K A 19 -4.650 1.505 2.839 1.00 0.00 H new HETATM 0 H B3K A 19 -3.194 0.587 5.381 1.00 0.00 H new ATOM 333 N HIS A 20 -3.272 0.700 0.942 1.00 0.00 N ATOM 334 CA HIS A 20 -2.601 0.435 -0.322 1.00 0.00 C ATOM 335 C HIS A 20 -2.045 -0.994 -0.435 1.00 0.00 C ATOM 336 O HIS A 20 -2.121 -1.626 -1.490 1.00 0.00 O ATOM 337 CB HIS A 20 -1.471 1.423 -0.504 1.00 0.00 C ATOM 338 CG HIS A 20 -0.786 1.233 -1.796 1.00 0.00 C ATOM 339 ND1 HIS A 20 -1.217 1.779 -2.976 1.00 0.00 N ATOM 340 CD2 HIS A 20 0.239 0.419 -2.097 1.00 0.00 C ATOM 341 CE1 HIS A 20 -0.462 1.268 -3.945 1.00 0.00 C ATOM 342 NE2 HIS A 20 0.441 0.448 -3.451 1.00 0.00 N ATOM 0 H HIS A 20 -2.880 1.491 1.452 1.00 0.00 H new ATOM 0 HA HIS A 20 -3.352 0.544 -1.104 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -1.862 2.439 -0.445 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -0.754 1.310 0.309 1.00 0.00 H new ATOM 0 HD1 HIS A 20 -1.975 2.452 -3.090 1.00 0.00 H new ATOM 0 HD2 HIS A 20 0.810 -0.162 -1.388 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -0.575 1.495 -4.995 1.00 0.00 H new ATOM 350 N ILE A 21 -1.440 -1.463 0.633 1.00 0.00 N ATOM 351 CA ILE A 21 -0.838 -2.772 0.642 1.00 0.00 C ATOM 352 C ILE A 21 -1.737 -3.819 1.302 1.00 0.00 C ATOM 353 O ILE A 21 -1.456 -5.013 1.225 1.00 0.00 O ATOM 354 CB ILE A 21 0.599 -2.739 1.231 1.00 0.00 C ATOM 355 CG1 ILE A 21 0.636 -2.522 2.757 1.00 0.00 C ATOM 356 CG2 ILE A 21 1.420 -1.695 0.531 1.00 0.00 C ATOM 357 CD1 ILE A 21 0.785 -3.802 3.552 1.00 0.00 C ATOM 0 H ILE A 21 -1.353 -0.951 1.511 1.00 0.00 H new ATOM 0 HA ILE A 21 -0.734 -3.089 -0.396 1.00 0.00 H new ATOM 0 HB ILE A 21 1.028 -3.726 1.056 1.00 0.00 H new ATOM 0 HG12 ILE A 21 1.464 -1.856 3.000 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -0.280 -2.018 3.065 1.00 0.00 H new ATOM 0 HG21 ILE A 21 2.425 -1.680 0.952 1.00 0.00 H new ATOM 0 HG22 ILE A 21 1.475 -1.928 -0.532 1.00 0.00 H new ATOM 0 HG23 ILE A 21 0.956 -0.718 0.665 1.00 0.00 H new ATOM 0 HD11 ILE A 21 0.803 -3.569 4.617 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -0.056 -4.462 3.339 1.00 0.00 H new ATOM 0 HD13 ILE A 21 1.715 -4.297 3.273 1.00 0.00 H new HETATM 369 N B3K A 22 -2.779 -3.352 1.991 1.00 0.00 N HETATM 370 CB B3K A 22 -3.750 -4.222 2.573 1.00 0.00 C HETATM 371 CG B3K A 22 -3.821 -3.975 4.092 1.00 0.00 C HETATM 372 CD B3K A 22 -3.624 -5.234 4.922 1.00 0.00 C HETATM 373 CE B3K A 22 -3.686 -4.934 6.411 1.00 0.00 C HETATM 374 CF B3K A 22 -3.479 -6.191 7.241 1.00 0.00 C HETATM 375 NZ B3K A 22 -3.531 -5.907 8.701 1.00 0.00 N HETATM 376 CA B3K A 22 -5.144 -3.914 2.000 1.00 0.00 C HETATM 377 C B3K A 22 -5.293 -4.133 0.503 1.00 0.00 C HETATM 378 O B3K A 22 -6.146 -4.934 0.079 1.00 0.00 O HETATM 0 HNZ2 B3K A 22 -3.407 -6.665 9.373 1.00 0.00 H new HETATM 0 HNZ1 B3K A 22 -3.691 -4.955 9.030 1.00 0.00 H new HETATM 0 HG3 B3K A 22 -3.061 -3.244 4.369 1.00 0.00 H new HETATM 0 HG2 B3K A 22 -4.789 -3.537 4.336 1.00 0.00 H new HETATM 0 HF2 B3K A 22 -4.244 -6.924 6.986 1.00 0.00 H new HETATM 0 HF1 B3K A 22 -2.516 -6.636 6.992 1.00 0.00 H new HETATM 0 HE3 B3K A 22 -2.924 -4.198 6.667 1.00 0.00 H new HETATM 0 HE2 B3K A 22 -4.652 -4.491 6.654 1.00 0.00 H new HETATM 0 HD3 B3K A 22 -4.391 -5.965 4.665 1.00 0.00 H new HETATM 0 HD2 B3K A 22 -2.661 -5.684 4.680 1.00 0.00 H new HETATM 0 HB B3K A 22 -3.461 -5.250 2.355 1.00 0.00 H new HETATM 0 HA2 B3K A 22 -5.876 -4.535 2.516 1.00 0.00 H new HETATM 0 HA1 B3K A 22 -5.390 -2.876 2.225 1.00 0.00 H new ATOM 394 N THR A 23 -4.445 -3.453 -0.316 1.00 0.00 N ATOM 395 CA THR A 23 -4.536 -3.579 -1.777 1.00 0.00 C ATOM 396 C THR A 23 -3.519 -4.586 -2.284 1.00 0.00 C ATOM 397 O THR A 23 -3.862 -5.452 -3.095 1.00 0.00 O ATOM 398 CB THR A 23 -4.391 -2.219 -2.523 1.00 0.00 C ATOM 399 OG1 THR A 23 -5.059 -1.185 -1.791 1.00 0.00 O ATOM 400 CG2 THR A 23 -4.985 -2.295 -3.922 1.00 0.00 C ATOM 0 H THR A 23 -3.709 -2.827 0.012 1.00 0.00 H new ATOM 0 HA THR A 23 -5.541 -3.939 -1.998 1.00 0.00 H new ATOM 0 HB THR A 23 -3.327 -1.994 -2.602 1.00 0.00 H new ATOM 0 HG1 THR A 23 -4.666 -1.111 -0.896 1.00 0.00 H new ATOM 0 HG21 THR A 23 -4.870 -1.332 -4.419 1.00 0.00 H new ATOM 0 HG22 THR A 23 -4.467 -3.064 -4.496 1.00 0.00 H new ATOM 0 HG23 THR A 23 -6.044 -2.544 -3.855 1.00 0.00 H new ATOM 408 N HIS A 24 -2.266 -4.474 -1.814 1.00 0.00 N ATOM 409 CA HIS A 24 -1.225 -5.450 -2.182 1.00 0.00 C ATOM 410 C HIS A 24 -1.618 -6.813 -1.673 1.00 0.00 C ATOM 411 O HIS A 24 -1.283 -7.861 -2.233 1.00 0.00 O ATOM 412 CB HIS A 24 0.130 -5.058 -1.607 1.00 0.00 C ATOM 413 CG HIS A 24 0.886 -4.099 -2.459 1.00 0.00 C ATOM 414 ND1 HIS A 24 1.958 -4.450 -3.261 1.00 0.00 N ATOM 415 CD2 HIS A 24 0.672 -2.783 -2.690 1.00 0.00 C ATOM 416 CE1 HIS A 24 2.321 -3.361 -3.937 1.00 0.00 C ATOM 417 NE2 HIS A 24 1.571 -2.360 -3.639 1.00 0.00 N ATOM 0 H HIS A 24 -1.952 -3.731 -1.189 1.00 0.00 H new ATOM 0 HA HIS A 24 -1.138 -5.467 -3.268 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -0.017 -4.617 -0.621 1.00 0.00 H new ATOM 0 HB3 HIS A 24 0.730 -5.957 -1.467 1.00 0.00 H new ATOM 0 HD1 HIS A 24 2.390 -5.372 -3.323 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -0.077 -2.170 -2.211 1.00 0.00 H new ATOM 0 HE1 HIS A 24 3.138 -3.324 -4.643 1.00 0.00 H new HETATM 425 N B3Q A 25 -2.336 -6.722 -0.591 1.00 0.00 N HETATM 426 CB B3Q A 25 -2.929 -7.826 0.096 1.00 0.00 C HETATM 427 CG B3Q A 25 -2.302 -8.046 1.485 1.00 0.00 C HETATM 428 CA B3Q A 25 -4.366 -7.379 0.222 1.00 0.00 C HETATM 429 C B3Q A 25 -5.418 -8.443 0.010 1.00 0.00 C HETATM 430 O B3Q A 25 -5.137 -9.648 0.011 1.00 0.00 O HETATM 435 CD B3Q A 25 -0.885 -8.626 1.476 1.00 0.00 C HETATM 438 CE B3Q A 25 0.183 -7.627 1.047 1.00 0.00 C HETATM 439 NF2 B3Q A 25 0.563 -6.730 1.953 1.00 0.00 N HETATM 441 OF1 B3Q A 25 0.657 -7.659 -0.087 1.00 0.00 O HETATM 0 HGA B3Q A 25 -2.284 -7.093 2.013 1.00 0.00 H new HETATM 0 HG B3Q A 25 -2.947 -8.714 2.056 1.00 0.00 H new HETATM 0 HB B3Q A 25 -2.796 -8.776 -0.422 1.00 0.00 H new HETATM 0 HAA B3Q A 25 -4.506 -6.952 1.215 1.00 0.00 H new HETATM 0 HA B3Q A 25 -4.540 -6.578 -0.496 1.00 0.00 H new HETATM 0 H9 B3Q A 25 -0.646 -8.994 2.474 1.00 0.00 H new HETATM 0 H8 B3Q A 25 -0.858 -9.484 0.805 1.00 0.00 H new HETATM 0 H12 B3Q A 25 1.275 -6.038 1.718 1.00 0.00 H new HETATM 0 H11 B3Q A 25 0.143 -6.734 2.882 1.00 0.00 H new ATOM 445 N ASN A 26 -6.652 -7.962 -0.167 1.00 0.00 N ATOM 446 CA ASN A 26 -7.809 -8.833 -0.386 1.00 0.00 C ATOM 447 C ASN A 26 -8.480 -8.523 -1.720 1.00 0.00 C ATOM 448 O ASN A 26 -8.748 -7.359 -2.032 1.00 0.00 O ATOM 449 CB ASN A 26 -8.821 -8.677 0.754 1.00 0.00 C ATOM 450 CG ASN A 26 -8.323 -9.262 2.063 1.00 0.00 C ATOM 451 OD1 ASN A 26 -7.686 -8.575 2.861 1.00 0.00 O ATOM 452 ND2 ASN A 26 -8.612 -10.538 2.289 1.00 0.00 N ATOM 0 H ASN A 26 -6.876 -6.967 -0.163 1.00 0.00 H new ATOM 0 HA ASN A 26 -7.454 -9.863 -0.407 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -9.043 -7.619 0.895 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -9.755 -9.165 0.475 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -8.303 -10.986 3.152 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -9.143 -11.071 1.600 1.00 0.00 H new ATOM 459 N LYS A 27 -8.746 -9.578 -2.497 1.00 0.00 N ATOM 460 CA LYS A 27 -9.389 -9.444 -3.807 1.00 0.00 C ATOM 461 C LYS A 27 -10.561 -10.411 -3.936 1.00 0.00 C ATOM 462 O LYS A 27 -10.474 -11.563 -3.499 1.00 0.00 O ATOM 463 CB LYS A 27 -8.380 -9.696 -4.933 1.00 0.00 C ATOM 464 CG LYS A 27 -7.379 -8.566 -5.128 1.00 0.00 C ATOM 465 CD LYS A 27 -6.406 -8.872 -6.258 1.00 0.00 C ATOM 466 CE LYS A 27 -5.404 -7.744 -6.462 1.00 0.00 C ATOM 467 NZ LYS A 27 -4.382 -7.695 -5.377 1.00 0.00 N1+ ATOM 0 H LYS A 27 -8.524 -10.539 -2.239 1.00 0.00 H new ATOM 0 HA LYS A 27 -9.765 -8.425 -3.893 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -7.837 -10.617 -4.721 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -8.922 -9.853 -5.865 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -7.912 -7.640 -5.346 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -6.825 -8.405 -4.203 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -5.873 -9.797 -6.038 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -6.961 -9.036 -7.181 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -4.905 -7.873 -7.423 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -5.934 -6.792 -6.503 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -4.530 -6.843 -4.799 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -4.471 -8.540 -4.777 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -3.431 -7.668 -5.797 1.00 0.00 H new ATOM 481 N LYS A 28 -11.653 -9.930 -4.538 1.00 0.00 N ATOM 482 CA LYS A 28 -12.856 -10.737 -4.735 1.00 0.00 C ATOM 483 C LYS A 28 -13.282 -10.715 -6.206 1.00 0.00 C ATOM 484 O LYS A 28 -13.654 -9.672 -6.747 1.00 0.00 O ATOM 485 CB LYS A 28 -13.990 -10.226 -3.834 1.00 0.00 C ATOM 486 CG LYS A 28 -14.975 -11.306 -3.404 1.00 0.00 C ATOM 487 CD LYS A 28 -16.073 -10.738 -2.519 1.00 0.00 C ATOM 488 CE LYS A 28 -17.055 -11.816 -2.089 1.00 0.00 C ATOM 489 NZ LYS A 28 -18.135 -11.270 -1.223 1.00 0.00 N1+ ATOM 0 H LYS A 28 -11.726 -8.979 -4.899 1.00 0.00 H new ATOM 0 HA LYS A 28 -12.634 -11.768 -4.461 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -13.556 -9.770 -2.944 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -14.534 -9.442 -4.361 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -15.419 -11.767 -4.286 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -14.444 -12.092 -2.867 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -15.629 -10.276 -1.637 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -16.605 -9.953 -3.056 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -17.497 -12.278 -2.972 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -16.521 -12.600 -1.552 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -18.783 -12.037 -0.952 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -17.716 -10.852 -0.368 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -18.661 -10.540 -1.743 1.00 0.00 H new HETATM 503 N NH2 A 29 -13.215 -11.873 -6.853 1.00 0.00 N TER 506 NH2 A 29 HETATM 507 ZN ZN A 101 1.765 -0.622 -4.387 1.00 0.00 ZN