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 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 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+ -172:sc= 0 (180deg=-0.062) 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 139:sc= 1.24 USER MOD Single : A 15 B3D OE1 : rot 170:sc= -0.0864 USER MOD Single : A 16 HIS : no HD1:sc= -0.39 K(o=-0.39,f=-3.5!) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot 58:sc= 0.865 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 9.149 1.262 5.576 1.00 0.00 N ATOM 2 CA LYS A 1 8.713 2.404 6.426 1.00 0.00 C ATOM 3 C LYS A 1 7.964 3.454 5.603 1.00 0.00 C ATOM 4 O LYS A 1 6.976 4.023 6.072 1.00 0.00 O ATOM 5 CB LYS A 1 9.920 3.048 7.116 1.00 0.00 C ATOM 6 CG LYS A 1 10.500 2.212 8.248 1.00 0.00 C ATOM 7 CD LYS A 1 11.665 2.917 8.922 1.00 0.00 C ATOM 8 CE LYS A 1 12.226 2.093 10.069 1.00 0.00 C ATOM 9 NZ LYS A 1 13.356 2.784 10.750 1.00 0.00 N1+ ATOM 0 H1 LYS A 1 9.532 0.507 6.179 1.00 0.00 H new ATOM 0 H2 LYS A 1 8.336 0.898 5.040 1.00 0.00 H new ATOM 0 H3 LYS A 1 9.884 1.583 4.914 1.00 0.00 H new ATOM 0 HA LYS A 1 8.033 2.013 7.183 1.00 0.00 H new ATOM 0 HB2 LYS A 1 10.698 3.227 6.374 1.00 0.00 H new ATOM 0 HB3 LYS A 1 9.625 4.021 7.510 1.00 0.00 H new ATOM 0 HG2 LYS A 1 9.723 2.006 8.984 1.00 0.00 H new ATOM 0 HG3 LYS A 1 10.832 1.250 7.858 1.00 0.00 H new ATOM 0 HD2 LYS A 1 12.450 3.106 8.190 1.00 0.00 H new ATOM 0 HD3 LYS A 1 11.338 3.887 9.296 1.00 0.00 H new ATOM 0 HE2 LYS A 1 11.435 1.892 10.792 1.00 0.00 H new ATOM 0 HE3 LYS A 1 12.565 1.129 9.691 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 13.710 2.189 11.526 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 14.122 2.954 10.067 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 13.027 3.693 11.134 1.00 0.00 H new ATOM 25 N TYR A 2 8.449 3.705 4.378 1.00 0.00 N ATOM 26 CA TYR A 2 7.835 4.684 3.478 1.00 0.00 C ATOM 27 C TYR A 2 7.715 4.116 2.052 1.00 0.00 C ATOM 28 O TYR A 2 8.558 3.306 1.656 1.00 0.00 O ATOM 29 CB TYR A 2 8.659 5.977 3.455 1.00 0.00 C ATOM 30 CG TYR A 2 8.543 6.796 4.722 1.00 0.00 C ATOM 31 CD1 TYR A 2 7.557 7.765 4.858 1.00 0.00 C ATOM 32 CD2 TYR A 2 9.420 6.600 5.781 1.00 0.00 C ATOM 33 CE1 TYR A 2 7.448 8.515 6.013 1.00 0.00 C ATOM 34 CE2 TYR A 2 9.317 7.345 6.940 1.00 0.00 C ATOM 35 CZ TYR A 2 8.330 8.301 7.051 1.00 0.00 C ATOM 36 OH TYR A 2 8.225 9.046 8.203 1.00 0.00 O ATOM 0 H TYR A 2 9.269 3.239 3.989 1.00 0.00 H new ATOM 0 HA TYR A 2 6.835 4.905 3.850 1.00 0.00 H new ATOM 0 HB2 TYR A 2 9.707 5.726 3.290 1.00 0.00 H new ATOM 0 HB3 TYR A 2 8.340 6.586 2.609 1.00 0.00 H new ATOM 0 HD1 TYR A 2 6.864 7.935 4.047 1.00 0.00 H new ATOM 0 HD2 TYR A 2 10.195 5.853 5.697 1.00 0.00 H new ATOM 0 HE1 TYR A 2 6.676 9.265 6.102 1.00 0.00 H new ATOM 0 HE2 TYR A 2 10.006 7.179 7.755 1.00 0.00 H new ATOM 0 HH TYR A 2 8.921 8.770 8.835 1.00 0.00 H new HETATM 46 N MAA A 3 6.656 4.518 1.247 1.00 0.00 N HETATM 47 CM MAA A 3 5.623 5.447 1.774 1.00 0.00 C HETATM 48 CA MAA A 3 6.465 4.028 -0.152 1.00 0.00 C HETATM 49 CB MAA A 3 7.700 4.224 -1.014 1.00 0.00 C HETATM 50 C MAA A 3 6.108 2.564 -0.211 1.00 0.00 C HETATM 51 O MAA A 3 6.385 1.785 0.705 1.00 0.00 O HETATM 0 HM3 MAA A 3 5.584 6.340 1.150 1.00 0.00 H new HETATM 0 HM2 MAA A 3 4.651 4.954 1.763 1.00 0.00 H new HETATM 0 HM1 MAA A 3 5.875 5.729 2.796 1.00 0.00 H new HETATM 0 HB3 MAA A 3 7.945 5.285 -1.062 1.00 0.00 H new HETATM 0 HB2 MAA A 3 8.537 3.677 -0.580 1.00 0.00 H new HETATM 0 HB1 MAA A 3 7.505 3.851 -2.019 1.00 0.00 H new HETATM 0 HA MAA A 3 5.641 4.629 -0.537 1.00 0.00 H new ATOM 59 N CYS A 4 5.528 2.220 -1.346 1.00 0.00 N ATOM 60 CA CYS A 4 5.076 0.887 -1.665 1.00 0.00 C ATOM 61 C CYS A 4 6.199 -0.120 -1.836 1.00 0.00 C ATOM 62 O CYS A 4 7.280 0.196 -2.341 1.00 0.00 O ATOM 63 CB CYS A 4 4.235 0.990 -2.897 1.00 0.00 C ATOM 64 SG CYS A 4 3.919 -0.580 -3.679 1.00 0.00 S ATOM 0 H CYS A 4 5.354 2.889 -2.096 1.00 0.00 H new ATOM 0 HA CYS A 4 4.500 0.500 -0.824 1.00 0.00 H new ATOM 0 HB2 CYS A 4 3.284 1.456 -2.640 1.00 0.00 H new ATOM 0 HB3 CYS A 4 4.730 1.649 -3.611 1.00 0.00 H new ATOM 69 N PRO A 5 5.912 -1.363 -1.395 1.00 0.00 N ATOM 70 CA PRO A 5 6.862 -2.476 -1.430 1.00 0.00 C ATOM 71 C PRO A 5 6.911 -3.290 -2.731 1.00 0.00 C ATOM 72 O PRO A 5 7.914 -3.962 -2.992 1.00 0.00 O ATOM 73 CB PRO A 5 6.316 -3.310 -0.283 1.00 0.00 C ATOM 74 CG PRO A 5 4.845 -3.222 -0.466 1.00 0.00 C ATOM 75 CD PRO A 5 4.619 -1.782 -0.758 1.00 0.00 C ATOM 0 HA PRO A 5 7.896 -2.139 -1.357 1.00 0.00 H new ATOM 0 HB2 PRO A 5 6.667 -4.341 -0.333 1.00 0.00 H new ATOM 0 HB3 PRO A 5 6.625 -2.915 0.685 1.00 0.00 H new ATOM 0 HG2 PRO A 5 4.503 -3.856 -1.284 1.00 0.00 H new ATOM 0 HG3 PRO A 5 4.309 -3.539 0.429 1.00 0.00 H new ATOM 0 HD2 PRO A 5 3.772 -1.634 -1.428 1.00 0.00 H new ATOM 0 HD3 PRO A 5 4.412 -1.213 0.149 1.00 0.00 H new ATOM 83 N GLU A 6 5.848 -3.232 -3.536 1.00 0.00 N ATOM 84 CA GLU A 6 5.822 -4.028 -4.788 1.00 0.00 C ATOM 85 C GLU A 6 5.480 -3.178 -5.998 1.00 0.00 C ATOM 86 O GLU A 6 5.892 -3.497 -7.118 1.00 0.00 O ATOM 87 CB GLU A 6 4.876 -5.239 -4.702 1.00 0.00 C ATOM 88 CG GLU A 6 5.020 -6.047 -3.424 1.00 0.00 C ATOM 89 CD GLU A 6 6.097 -7.111 -3.517 1.00 0.00 C ATOM 90 OE1 GLU A 6 5.780 -8.242 -3.941 1.00 0.00 O ATOM 91 OE2 GLU A 6 7.259 -6.814 -3.166 1.00 0.00 O1- ATOM 0 H GLU A 6 5.017 -2.667 -3.363 1.00 0.00 H new ATOM 0 HA GLU A 6 6.835 -4.409 -4.914 1.00 0.00 H new ATOM 0 HB2 GLU A 6 3.847 -4.889 -4.784 1.00 0.00 H new ATOM 0 HB3 GLU A 6 5.060 -5.892 -5.555 1.00 0.00 H new ATOM 0 HG2 GLU A 6 5.252 -5.374 -2.599 1.00 0.00 H new ATOM 0 HG3 GLU A 6 4.067 -6.521 -3.191 1.00 0.00 H new ATOM 98 N CYS A 7 4.728 -2.101 -5.774 1.00 0.00 N ATOM 99 CA CYS A 7 4.376 -1.191 -6.878 1.00 0.00 C ATOM 100 C CYS A 7 4.606 0.290 -6.513 1.00 0.00 C ATOM 101 O CYS A 7 3.837 0.867 -5.752 1.00 0.00 O ATOM 102 CB CYS A 7 2.978 -1.412 -7.483 1.00 0.00 C ATOM 103 SG CYS A 7 1.562 -0.699 -6.602 1.00 0.00 S ATOM 0 H CYS A 7 4.355 -1.836 -4.862 1.00 0.00 H new ATOM 0 HA CYS A 7 5.073 -1.458 -7.672 1.00 0.00 H new ATOM 0 HB2 CYS A 7 2.982 -1.008 -8.496 1.00 0.00 H new ATOM 0 HB3 CYS A 7 2.815 -2.486 -7.569 1.00 0.00 H new ATOM 108 N PRO A 8 5.648 0.933 -7.118 1.00 0.00 N ATOM 109 CA PRO A 8 6.063 2.337 -6.845 1.00 0.00 C ATOM 110 C PRO A 8 4.980 3.412 -7.047 1.00 0.00 C ATOM 111 O PRO A 8 5.231 4.457 -7.666 1.00 0.00 O ATOM 112 CB PRO A 8 7.226 2.563 -7.827 1.00 0.00 C ATOM 113 CG PRO A 8 7.700 1.207 -8.194 1.00 0.00 C ATOM 114 CD PRO A 8 6.486 0.333 -8.155 1.00 0.00 C ATOM 0 HA PRO A 8 6.314 2.445 -5.790 1.00 0.00 H new ATOM 0 HB2 PRO A 8 6.896 3.115 -8.707 1.00 0.00 H new ATOM 0 HB3 PRO A 8 8.023 3.146 -7.365 1.00 0.00 H new ATOM 0 HG2 PRO A 8 8.153 1.205 -9.185 1.00 0.00 H new ATOM 0 HG3 PRO A 8 8.459 0.855 -7.496 1.00 0.00 H new ATOM 0 HD2 PRO A 8 5.977 0.315 -9.118 1.00 0.00 H new ATOM 0 HD3 PRO A 8 6.744 -0.698 -7.912 1.00 0.00 H new ATOM 122 N LYS A 9 3.778 3.167 -6.509 1.00 0.00 N ATOM 123 CA LYS A 9 2.687 4.134 -6.569 1.00 0.00 C ATOM 124 C LYS A 9 2.969 5.367 -5.696 1.00 0.00 C ATOM 125 O LYS A 9 2.668 6.482 -6.122 1.00 0.00 O ATOM 126 CB LYS A 9 1.335 3.470 -6.281 1.00 0.00 C ATOM 127 CG LYS A 9 0.903 2.457 -7.337 1.00 0.00 C ATOM 128 CD LYS A 9 0.150 3.117 -8.487 1.00 0.00 C ATOM 129 CE LYS A 9 -0.275 2.099 -9.532 1.00 0.00 C ATOM 130 NZ LYS A 9 -1.011 2.735 -10.660 1.00 0.00 N1+ ATOM 0 H LYS A 9 3.541 2.301 -6.026 1.00 0.00 H new ATOM 0 HA LYS A 9 2.623 4.510 -7.590 1.00 0.00 H new ATOM 0 HB2 LYS A 9 1.386 2.971 -5.313 1.00 0.00 H new ATOM 0 HB3 LYS A 9 0.572 4.244 -6.201 1.00 0.00 H new ATOM 0 HG2 LYS A 9 1.781 1.943 -7.727 1.00 0.00 H new ATOM 0 HG3 LYS A 9 0.269 1.700 -6.875 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -0.730 3.631 -8.100 1.00 0.00 H new ATOM 0 HD3 LYS A 9 0.783 3.874 -8.951 1.00 0.00 H new ATOM 0 HE2 LYS A 9 0.606 1.585 -9.917 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -0.907 1.343 -9.066 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -1.283 2.007 -11.351 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -1.865 3.204 -10.297 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -0.399 3.438 -11.121 1.00 0.00 H new HETATM 144 N MMO A 10 3.570 5.182 -4.479 1.00 0.00 N HETATM 145 CA MMO A 10 3.984 6.242 -3.554 1.00 0.00 C HETATM 146 C MMO A 10 3.031 7.430 -3.424 1.00 0.00 C HETATM 147 O MMO A 10 2.703 8.113 -4.396 1.00 0.00 O HETATM 148 CB MMO A 10 5.389 6.664 -4.030 1.00 0.00 C HETATM 149 CG MMO A 10 6.286 7.226 -2.937 1.00 0.00 C HETATM 150 CD MMO A 10 7.750 7.052 -3.300 1.00 0.00 C HETATM 151 NE MMO A 10 8.644 7.523 -2.236 1.00 0.00 N HETATM 152 CZ MMO A 10 9.982 7.555 -2.321 1.00 0.00 C HETATM 153 NH2 MMO A 10 10.693 8.003 -1.294 1.00 0.00 N HETATM 154 NH1 MMO A 10 10.613 7.143 -3.419 1.00 0.00 N HETATM 155 CN MMO A 10 3.774 3.829 -3.958 1.00 0.00 C HETATM 0 HH22 MMO A 10 11.711 8.030 -1.352 1.00 0.00 H new HETATM 0 HH21 MMO A 10 10.221 8.320 -0.447 1.00 0.00 H new HETATM 0 HH11 MMO A 10 11.620 7.244 -3.291 1.00 0.00 H new HETATM 0 HCG2 MMO A 10 6.067 8.283 -2.788 1.00 0.00 H new HETATM 0 HCG1 MMO A 10 6.078 6.721 -1.994 1.00 0.00 H new HETATM 0 HCD2 MMO A 10 7.950 6.000 -3.501 1.00 0.00 H new HETATM 0 HCD1 MMO A 10 7.962 7.598 -4.219 1.00 0.00 H new HETATM 0 HCB2 MMO A 10 5.881 5.800 -4.477 1.00 0.00 H new HETATM 0 HCB1 MMO A 10 5.283 7.413 -4.815 1.00 0.00 H new HETATM 0 HE MMO A 10 8.217 7.850 -1.369 1.00 0.00 H new HETATM 0 HC3 MMO A 10 4.832 3.677 -3.745 1.00 0.00 H new HETATM 0 HC2 MMO A 10 3.198 3.701 -3.042 1.00 0.00 H new HETATM 0 HC1 MMO A 10 3.444 3.100 -4.699 1.00 0.00 H new HETATM 0 HA MMO A 10 3.978 5.851 -2.536 1.00 0.00 H new ATOM 171 N PHE A 11 2.631 7.667 -2.177 1.00 0.00 N ATOM 172 CA PHE A 11 1.651 8.695 -1.825 1.00 0.00 C ATOM 173 C PHE A 11 2.120 9.514 -0.625 1.00 0.00 C ATOM 174 O PHE A 11 1.359 10.313 -0.065 1.00 0.00 O ATOM 175 CB PHE A 11 0.319 7.971 -1.513 1.00 0.00 C ATOM 176 CG PHE A 11 0.382 6.511 -1.895 1.00 0.00 C ATOM 177 CD1 PHE A 11 0.223 6.127 -3.220 1.00 0.00 C ATOM 178 CD2 PHE A 11 0.695 5.533 -0.958 1.00 0.00 C ATOM 179 CE1 PHE A 11 0.364 4.817 -3.594 1.00 0.00 C ATOM 180 CE2 PHE A 11 0.816 4.221 -1.337 1.00 0.00 C ATOM 181 CZ PHE A 11 0.650 3.865 -2.668 1.00 0.00 C ATOM 0 H PHE A 11 2.981 7.146 -1.373 1.00 0.00 H new ATOM 0 HA PHE A 11 1.522 9.395 -2.650 1.00 0.00 H new ATOM 0 HB2 PHE A 11 0.095 8.061 -0.450 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -0.495 8.455 -2.053 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -0.015 6.871 -3.966 1.00 0.00 H new ATOM 0 HD2 PHE A 11 0.844 5.809 0.076 1.00 0.00 H new ATOM 0 HE1 PHE A 11 0.247 4.539 -4.631 1.00 0.00 H new ATOM 0 HE2 PHE A 11 1.041 3.464 -0.600 1.00 0.00 H new ATOM 0 HZ PHE A 11 0.748 2.832 -2.967 1.00 0.00 H new HETATM 191 N NLE A 12 3.401 9.313 -0.242 1.00 0.00 N HETATM 192 CA NLE A 12 4.033 9.995 0.908 1.00 0.00 C HETATM 193 C NLE A 12 3.363 9.598 2.237 1.00 0.00 C HETATM 194 O NLE A 12 3.575 10.249 3.269 1.00 0.00 O HETATM 195 CB NLE A 12 4.027 11.533 0.731 1.00 0.00 C HETATM 196 CG NLE A 12 4.974 12.044 -0.353 1.00 0.00 C HETATM 197 CD NLE A 12 4.331 12.013 -1.733 1.00 0.00 C HETATM 198 CE NLE A 12 5.298 12.534 -2.774 1.00 0.00 C HETATM 0 HG3 NLE A 12 5.278 13.064 -0.117 1.00 0.00 H new HETATM 0 HG2 NLE A 12 5.878 11.436 -0.361 1.00 0.00 H new HETATM 0 HE3 NLE A 12 5.574 13.561 -2.533 1.00 0.00 H new HETATM 0 HE2 NLE A 12 6.192 11.911 -2.784 1.00 0.00 H new HETATM 0 HE1 NLE A 12 4.825 12.506 -3.756 1.00 0.00 H new HETATM 0 HD3 NLE A 12 4.034 10.994 -1.980 1.00 0.00 H new HETATM 0 HD2 NLE A 12 3.425 12.618 -1.733 1.00 0.00 H new HETATM 0 HB3 NLE A 12 3.013 11.856 0.493 1.00 0.00 H new HETATM 0 HB2 NLE A 12 4.295 11.997 1.680 1.00 0.00 H new HETATM 0 HA NLE A 12 5.072 9.666 0.943 1.00 0.00 H new ATOM 210 N ARG A 13 2.575 8.509 2.206 1.00 0.00 N ATOM 211 CA ARG A 13 1.881 8.025 3.392 1.00 0.00 C ATOM 212 C ARG A 13 2.145 6.544 3.571 1.00 0.00 C ATOM 213 O ARG A 13 1.981 5.764 2.629 1.00 0.00 O ATOM 214 CB ARG A 13 0.376 8.293 3.279 1.00 0.00 C ATOM 215 CG ARG A 13 -0.028 9.735 3.590 1.00 0.00 C ATOM 216 CD ARG A 13 -0.244 9.971 5.084 1.00 0.00 C ATOM 217 NE ARG A 13 1.015 9.955 5.841 1.00 0.00 N ATOM 218 CZ ARG A 13 1.101 9.970 7.180 1.00 0.00 C ATOM 219 NH1 ARG A 13 0.008 10.003 7.941 1.00 0.00 N1+ ATOM 220 NH2 ARG A 13 2.294 9.952 7.759 1.00 0.00 N ATOM 0 H ARG A 13 2.409 7.953 1.367 1.00 0.00 H new ATOM 0 HA ARG A 13 2.257 8.559 4.265 1.00 0.00 H new ATOM 0 HB2 ARG A 13 0.049 8.045 2.269 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -0.153 7.625 3.958 1.00 0.00 H new ATOM 0 HG2 ARG A 13 0.745 10.412 3.226 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -0.944 9.977 3.051 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -0.740 10.931 5.230 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -0.911 9.204 5.478 1.00 0.00 H new ATOM 0 HE ARG A 13 1.886 9.931 5.311 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -0.915 10.017 7.507 1.00 0.00 H new ATOM 0 HH12 ARG A 13 0.094 10.014 8.957 1.00 0.00 H new ATOM 0 HH21 ARG A 13 3.138 9.927 7.187 1.00 0.00 H new ATOM 0 HH22 ARG A 13 2.367 9.963 8.776 1.00 0.00 H new ATOM 234 N SER A 14 2.561 6.161 4.781 1.00 0.00 N ATOM 235 CA SER A 14 2.867 4.766 5.081 1.00 0.00 C ATOM 236 C SER A 14 1.623 4.001 5.537 1.00 0.00 C ATOM 237 O SER A 14 1.395 2.876 5.088 1.00 0.00 O ATOM 238 CB SER A 14 3.971 4.676 6.141 1.00 0.00 C ATOM 239 OG SER A 14 4.401 3.336 6.328 1.00 0.00 O ATOM 0 H SER A 14 2.693 6.799 5.566 1.00 0.00 H new ATOM 0 HA SER A 14 3.222 4.300 4.162 1.00 0.00 H new ATOM 0 HB2 SER A 14 4.818 5.293 5.840 1.00 0.00 H new ATOM 0 HB3 SER A 14 3.604 5.077 7.086 1.00 0.00 H new ATOM 0 HG SER A 14 5.376 3.315 6.420 1.00 0.00 H new HETATM 245 OE1 B3D A 15 0.515 1.650 8.995 1.00 0.00 O HETATM 246 CD B3D A 15 0.788 2.864 8.886 1.00 0.00 C HETATM 247 OE2 B3D A 15 1.921 3.335 9.122 1.00 0.00 O HETATM 248 CG B3D A 15 -0.311 3.814 8.442 1.00 0.00 C HETATM 249 CB B3D A 15 -0.379 3.977 6.911 1.00 0.00 C HETATM 250 N B3D A 15 0.829 4.607 6.431 1.00 0.00 N HETATM 251 CA B3D A 15 -1.615 4.821 6.593 1.00 0.00 C HETATM 252 C B3D A 15 -2.285 4.398 5.317 1.00 0.00 C HETATM 253 O B3D A 15 -2.808 3.270 5.200 1.00 0.00 O HETATM 0 HG3 B3D A 15 -0.148 4.790 8.900 1.00 0.00 H new HETATM 0 HG2 B3D A 15 -1.271 3.447 8.806 1.00 0.00 H new HETATM 0 HE1 B3D A 15 -0.454 1.525 8.921 1.00 0.00 H new HETATM 0 HB B3D A 15 -0.459 3.010 6.414 1.00 0.00 H new HETATM 0 HA2 B3D A 15 -2.326 4.744 7.416 1.00 0.00 H new HETATM 0 HA1 B3D A 15 -1.326 5.869 6.518 1.00 0.00 H new ATOM 260 N HIS A 16 -2.232 5.308 4.329 1.00 0.00 N ATOM 261 CA HIS A 16 -2.813 5.083 3.000 1.00 0.00 C ATOM 262 C HIS A 16 -2.151 3.893 2.308 1.00 0.00 C ATOM 263 O HIS A 16 -2.811 3.172 1.564 1.00 0.00 O ATOM 264 CB HIS A 16 -2.676 6.334 2.128 1.00 0.00 C ATOM 265 CG HIS A 16 -3.506 7.492 2.593 1.00 0.00 C ATOM 266 ND1 HIS A 16 -2.993 8.537 3.333 1.00 0.00 N ATOM 267 CD2 HIS A 16 -4.821 7.767 2.419 1.00 0.00 C ATOM 268 CE1 HIS A 16 -3.955 9.404 3.594 1.00 0.00 C ATOM 269 NE2 HIS A 16 -5.073 8.960 3.049 1.00 0.00 N ATOM 0 H HIS A 16 -1.785 6.219 4.432 1.00 0.00 H new ATOM 0 HA HIS A 16 -3.872 4.862 3.135 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -1.629 6.636 2.105 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -2.958 6.085 1.105 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -5.537 7.161 1.884 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -3.846 10.319 4.157 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -5.978 9.428 3.090 1.00 0.00 H new ATOM 278 N LEU A 17 -0.833 3.718 2.536 1.00 0.00 N ATOM 279 CA LEU A 17 -0.089 2.595 1.980 1.00 0.00 C ATOM 280 C LEU A 17 -0.378 1.291 2.725 1.00 0.00 C ATOM 281 O LEU A 17 -0.383 0.237 2.110 1.00 0.00 O ATOM 282 CB LEU A 17 1.426 2.849 1.995 1.00 0.00 C ATOM 283 CG LEU A 17 2.305 1.636 1.616 1.00 0.00 C ATOM 284 CD1 LEU A 17 2.187 1.288 0.134 1.00 0.00 C ATOM 285 CD2 LEU A 17 3.741 1.895 1.997 1.00 0.00 C ATOM 0 H LEU A 17 -0.270 4.350 3.106 1.00 0.00 H new ATOM 0 HA LEU A 17 -0.426 2.497 0.948 1.00 0.00 H new ATOM 0 HB2 LEU A 17 1.647 3.665 1.308 1.00 0.00 H new ATOM 0 HB3 LEU A 17 1.711 3.185 2.992 1.00 0.00 H new ATOM 0 HG LEU A 17 1.943 0.773 2.175 1.00 0.00 H new ATOM 0 HD11 LEU A 17 2.821 0.430 -0.090 1.00 0.00 H new ATOM 0 HD12 LEU A 17 1.151 1.045 -0.101 1.00 0.00 H new ATOM 0 HD13 LEU A 17 2.505 2.140 -0.466 1.00 0.00 H new ATOM 0 HD21 LEU A 17 4.351 1.033 1.725 1.00 0.00 H new ATOM 0 HD22 LEU A 17 4.104 2.777 1.470 1.00 0.00 H new ATOM 0 HD23 LEU A 17 3.808 2.062 3.072 1.00 0.00 H new ATOM 297 N SER A 18 -0.547 1.359 4.053 1.00 0.00 N ATOM 298 CA SER A 18 -0.848 0.161 4.851 1.00 0.00 C ATOM 299 C SER A 18 -2.140 -0.491 4.352 1.00 0.00 C ATOM 300 O SER A 18 -2.128 -1.650 3.927 1.00 0.00 O ATOM 301 CB SER A 18 -0.944 0.498 6.348 1.00 0.00 C ATOM 302 OG SER A 18 -1.182 -0.665 7.126 1.00 0.00 O ATOM 0 H SER A 18 -0.481 2.222 4.593 1.00 0.00 H new ATOM 0 HA SER A 18 -0.029 -0.548 4.728 1.00 0.00 H new ATOM 0 HB2 SER A 18 -0.020 0.974 6.675 1.00 0.00 H new ATOM 0 HB3 SER A 18 -1.747 1.217 6.510 1.00 0.00 H new ATOM 0 HG SER A 18 -1.236 -0.419 8.073 1.00 0.00 H new HETATM 308 N B3K A 19 -3.235 0.278 4.351 1.00 0.00 N HETATM 309 CB B3K A 19 -4.496 -0.234 3.883 1.00 0.00 C HETATM 310 CG B3K A 19 -5.578 0.014 4.957 1.00 0.00 C HETATM 311 CD B3K A 19 -5.403 -0.824 6.218 1.00 0.00 C HETATM 312 CE B3K A 19 -6.495 -0.535 7.236 1.00 0.00 C HETATM 313 CF B3K A 19 -6.317 -1.366 8.495 1.00 0.00 C HETATM 314 NZ B3K A 19 -7.381 -1.088 9.500 1.00 0.00 N HETATM 315 CA B3K A 19 -4.946 0.494 2.613 1.00 0.00 C HETATM 316 C B3K A 19 -4.342 -0.042 1.337 1.00 0.00 C HETATM 317 O B3K A 19 -4.753 -1.093 0.821 1.00 0.00 O HETATM 0 HNZ2 B3K A 19 -7.380 -1.580 10.393 1.00 0.00 H new HETATM 0 HNZ1 B3K A 19 -8.111 -0.406 9.295 1.00 0.00 H new HETATM 0 HG3 B3K A 19 -5.569 1.069 5.230 1.00 0.00 H new HETATM 0 HG2 B3K A 19 -6.557 -0.196 4.527 1.00 0.00 H new HETATM 0 HF2 B3K A 19 -6.330 -2.425 8.236 1.00 0.00 H new HETATM 0 HF1 B3K A 19 -5.341 -1.157 8.933 1.00 0.00 H new HETATM 0 HE3 B3K A 19 -6.483 0.524 7.493 1.00 0.00 H new HETATM 0 HE2 B3K A 19 -7.470 -0.745 6.795 1.00 0.00 H new HETATM 0 HD3 B3K A 19 -5.418 -1.882 5.958 1.00 0.00 H new HETATM 0 HD2 B3K A 19 -4.428 -0.618 6.660 1.00 0.00 H new HETATM 0 HB B3K A 19 -4.369 -1.297 3.678 1.00 0.00 H new HETATM 0 HA2 B3K A 19 -6.032 0.433 2.540 1.00 0.00 H new HETATM 0 HA1 B3K A 19 -4.692 1.550 2.705 1.00 0.00 H new HETATM 0 H B3K A 19 -3.173 0.720 5.268 1.00 0.00 H new ATOM 333 N HIS A 20 -3.296 0.658 0.864 1.00 0.00 N ATOM 334 CA HIS A 20 -2.611 0.349 -0.382 1.00 0.00 C ATOM 335 C HIS A 20 -2.093 -1.097 -0.471 1.00 0.00 C ATOM 336 O HIS A 20 -2.183 -1.742 -1.515 1.00 0.00 O ATOM 337 CB HIS A 20 -1.457 1.291 -0.550 1.00 0.00 C ATOM 338 CG HIS A 20 -0.780 1.070 -1.833 1.00 0.00 C ATOM 339 ND1 HIS A 20 -1.214 1.592 -3.023 1.00 0.00 N ATOM 340 CD2 HIS A 20 0.251 0.262 -2.115 1.00 0.00 C ATOM 341 CE1 HIS A 20 -0.448 1.076 -3.979 1.00 0.00 C ATOM 342 NE2 HIS A 20 0.459 0.276 -3.465 1.00 0.00 N ATOM 0 H HIS A 20 -2.905 1.464 1.351 1.00 0.00 H new ATOM 0 HA HIS A 20 -3.348 0.464 -1.177 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -1.812 2.320 -0.495 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -0.749 1.154 0.267 1.00 0.00 H new ATOM 0 HD1 HIS A 20 -1.981 2.252 -3.151 1.00 0.00 H new ATOM 0 HD2 HIS A 20 0.822 -0.306 -1.395 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -0.556 1.285 -5.033 1.00 0.00 H new ATOM 350 N ILE A 21 -1.500 -1.566 0.607 1.00 0.00 N ATOM 351 CA ILE A 21 -0.929 -2.892 0.637 1.00 0.00 C ATOM 352 C ILE A 21 -1.858 -3.905 1.305 1.00 0.00 C ATOM 353 O ILE A 21 -1.615 -5.109 1.237 1.00 0.00 O ATOM 354 CB ILE A 21 0.500 -2.887 1.243 1.00 0.00 C ATOM 355 CG1 ILE A 21 0.522 -2.629 2.762 1.00 0.00 C ATOM 356 CG2 ILE A 21 1.357 -1.885 0.532 1.00 0.00 C ATOM 357 CD1 ILE A 21 0.642 -3.890 3.592 1.00 0.00 C ATOM 0 H ILE A 21 -1.402 -1.044 1.478 1.00 0.00 H new ATOM 0 HA ILE A 21 -0.823 -3.223 -0.396 1.00 0.00 H new ATOM 0 HB ILE A 21 0.902 -3.890 1.098 1.00 0.00 H new ATOM 0 HG12 ILE A 21 1.357 -1.969 2.997 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -0.390 -2.103 3.046 1.00 0.00 H new ATOM 0 HG21 ILE A 21 2.357 -1.889 0.965 1.00 0.00 H new ATOM 0 HG22 ILE A 21 1.418 -2.143 -0.525 1.00 0.00 H new ATOM 0 HG23 ILE A 21 0.920 -0.892 0.638 1.00 0.00 H new ATOM 0 HD11 ILE A 21 0.651 -3.629 4.650 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -0.206 -4.543 3.386 1.00 0.00 H new ATOM 0 HD13 ILE A 21 1.568 -4.406 3.337 1.00 0.00 H new HETATM 369 N B3K A 22 -2.885 -3.397 1.986 1.00 0.00 N HETATM 370 CB B3K A 22 -3.880 -4.228 2.581 1.00 0.00 C HETATM 371 CG B3K A 22 -3.958 -3.929 4.091 1.00 0.00 C HETATM 372 CD B3K A 22 -3.813 -5.166 4.962 1.00 0.00 C HETATM 373 CE B3K A 22 -3.855 -4.813 6.441 1.00 0.00 C HETATM 374 CF B3K A 22 -3.697 -6.048 7.313 1.00 0.00 C HETATM 375 NZ B3K A 22 -3.717 -5.710 8.763 1.00 0.00 N HETATM 376 CA B3K A 22 -5.262 -3.904 1.984 1.00 0.00 C HETATM 377 C B3K A 22 -5.401 -4.139 0.485 1.00 0.00 C HETATM 378 O B3K A 22 -6.272 -4.920 0.065 1.00 0.00 O HETATM 0 HNZ2 B3K A 22 -3.620 -6.448 9.460 1.00 0.00 H new HETATM 0 HNZ1 B3K A 22 -3.828 -4.740 9.059 1.00 0.00 H new HETATM 0 HG3 B3K A 22 -3.176 -3.216 4.353 1.00 0.00 H new HETATM 0 HG2 B3K A 22 -4.912 -3.450 4.310 1.00 0.00 H new HETATM 0 HF2 B3K A 22 -4.499 -6.753 7.093 1.00 0.00 H new HETATM 0 HF1 B3K A 22 -2.759 -6.547 7.069 1.00 0.00 H new HETATM 0 HE3 B3K A 22 -3.061 -4.101 6.669 1.00 0.00 H new HETATM 0 HE2 B3K A 22 -4.800 -4.322 6.672 1.00 0.00 H new HETATM 0 HD3 B3K A 22 -4.612 -5.870 4.732 1.00 0.00 H new HETATM 0 HD2 B3K A 22 -2.872 -5.666 4.733 1.00 0.00 H new HETATM 0 HB B3K A 22 -3.616 -5.269 2.397 1.00 0.00 H new HETATM 0 HA2 B3K A 22 -6.011 -4.505 2.499 1.00 0.00 H new HETATM 0 HA1 B3K A 22 -5.493 -2.859 2.193 1.00 0.00 H new ATOM 394 N THR A 23 -4.530 -3.495 -0.337 1.00 0.00 N ATOM 395 CA THR A 23 -4.620 -3.638 -1.798 1.00 0.00 C ATOM 396 C THR A 23 -3.619 -4.669 -2.295 1.00 0.00 C ATOM 397 O THR A 23 -3.977 -5.536 -3.097 1.00 0.00 O ATOM 398 CB THR A 23 -4.449 -2.290 -2.556 1.00 0.00 C ATOM 399 OG1 THR A 23 -5.075 -1.230 -1.822 1.00 0.00 O ATOM 400 CG2 THR A 23 -5.067 -2.358 -3.946 1.00 0.00 C ATOM 0 H THR A 23 -3.777 -2.887 -0.014 1.00 0.00 H new ATOM 0 HA THR A 23 -5.630 -3.986 -2.016 1.00 0.00 H new ATOM 0 HB THR A 23 -3.380 -2.098 -2.653 1.00 0.00 H new ATOM 0 HG1 THR A 23 -4.680 -1.174 -0.927 1.00 0.00 H new ATOM 0 HG21 THR A 23 -4.932 -1.402 -4.451 1.00 0.00 H new ATOM 0 HG22 THR A 23 -4.581 -3.145 -4.522 1.00 0.00 H new ATOM 0 HG23 THR A 23 -6.132 -2.576 -3.861 1.00 0.00 H new ATOM 408 N HIS A 24 -2.361 -4.576 -1.826 1.00 0.00 N ATOM 409 CA HIS A 24 -1.338 -5.575 -2.192 1.00 0.00 C ATOM 410 C HIS A 24 -1.747 -6.927 -1.661 1.00 0.00 C ATOM 411 O HIS A 24 -1.398 -7.988 -2.186 1.00 0.00 O ATOM 412 CB HIS A 24 0.034 -5.199 -1.646 1.00 0.00 C ATOM 413 CG HIS A 24 0.793 -4.252 -2.517 1.00 0.00 C ATOM 414 ND1 HIS A 24 1.827 -4.618 -3.370 1.00 0.00 N ATOM 415 CD2 HIS A 24 0.626 -2.925 -2.701 1.00 0.00 C ATOM 416 CE1 HIS A 24 2.209 -3.515 -4.023 1.00 0.00 C ATOM 417 NE2 HIS A 24 1.513 -2.509 -3.664 1.00 0.00 N ATOM 0 H HIS A 24 -2.032 -3.836 -1.206 1.00 0.00 H new ATOM 0 HA HIS A 24 -1.266 -5.606 -3.279 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -0.088 -4.751 -0.660 1.00 0.00 H new ATOM 0 HB3 HIS A 24 0.623 -6.107 -1.513 1.00 0.00 H new ATOM 0 HD1 HIS A 24 2.221 -5.553 -3.478 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -0.083 -2.298 -2.181 1.00 0.00 H new ATOM 0 HE1 HIS A 24 3.001 -3.481 -4.756 1.00 0.00 H new HETATM 425 N B3Q A 25 -2.495 -6.812 -0.602 1.00 0.00 N HETATM 426 CB B3Q A 25 -3.111 -7.899 0.093 1.00 0.00 C HETATM 427 CG B3Q A 25 -2.454 -8.153 1.458 1.00 0.00 C HETATM 428 CA B3Q A 25 -4.528 -7.408 0.256 1.00 0.00 C HETATM 429 C B3Q A 25 -5.615 -8.439 0.052 1.00 0.00 C HETATM 430 O B3Q A 25 -5.390 -9.650 0.147 1.00 0.00 O HETATM 435 CD B3Q A 25 -1.001 -8.609 1.372 1.00 0.00 C HETATM 438 CE B3Q A 25 -0.128 -7.968 2.434 1.00 0.00 C HETATM 439 NF2 B3Q A 25 0.435 -6.806 2.116 1.00 0.00 N HETATM 441 OF1 B3Q A 25 0.037 -8.508 3.528 1.00 0.00 O HETATM 0 HGA B3Q A 25 -2.503 -7.238 2.049 1.00 0.00 H new HETATM 0 HG B3Q A 25 -3.030 -8.909 1.992 1.00 0.00 H new HETATM 0 HB B3Q A 25 -3.028 -8.849 -0.434 1.00 0.00 H new HETATM 0 HAA B3Q A 25 -4.634 -6.991 1.257 1.00 0.00 H new HETATM 0 HA B3Q A 25 -4.692 -6.592 -0.448 1.00 0.00 H new HETATM 0 H9 B3Q A 25 -0.957 -9.693 1.476 1.00 0.00 H new HETATM 0 H8 B3Q A 25 -0.605 -8.367 0.386 1.00 0.00 H new HETATM 0 H12 B3Q A 25 1.033 -6.327 2.790 1.00 0.00 H new HETATM 0 H11 B3Q A 25 0.269 -6.393 1.198 1.00 0.00 H new ATOM 445 N ASN A 26 -6.829 -7.916 -0.225 1.00 0.00 N ATOM 446 CA ASN A 26 -8.048 -8.728 -0.461 1.00 0.00 C ATOM 447 C ASN A 26 -8.462 -9.510 0.789 1.00 0.00 C ATOM 448 O ASN A 26 -7.674 -10.291 1.333 1.00 0.00 O ATOM 449 CB ASN A 26 -7.877 -9.692 -1.652 1.00 0.00 C ATOM 450 CG ASN A 26 -7.760 -8.964 -2.978 1.00 0.00 C ATOM 451 OD1 ASN A 26 -6.662 -8.619 -3.416 1.00 0.00 O ATOM 452 ND2 ASN A 26 -8.895 -8.725 -3.625 1.00 0.00 N ATOM 0 H ASN A 26 -6.994 -6.912 -0.292 1.00 0.00 H new ATOM 0 HA ASN A 26 -8.842 -8.022 -0.704 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -6.987 -10.302 -1.496 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -8.727 -10.373 -1.689 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -8.878 -8.238 -4.521 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -9.783 -9.028 -3.226 1.00 0.00 H new ATOM 459 N LYS A 27 -9.702 -9.281 1.234 1.00 0.00 N ATOM 460 CA LYS A 27 -10.246 -9.948 2.419 1.00 0.00 C ATOM 461 C LYS A 27 -11.609 -10.568 2.121 1.00 0.00 C ATOM 462 O LYS A 27 -12.330 -10.100 1.234 1.00 0.00 O ATOM 463 CB LYS A 27 -10.368 -8.958 3.585 1.00 0.00 C ATOM 464 CG LYS A 27 -9.033 -8.564 4.202 1.00 0.00 C ATOM 465 CD LYS A 27 -9.217 -7.570 5.340 1.00 0.00 C ATOM 466 CE LYS A 27 -7.885 -7.164 5.957 1.00 0.00 C ATOM 467 NZ LYS A 27 -7.296 -8.249 6.791 1.00 0.00 N1+ ATOM 0 H LYS A 27 -10.351 -8.634 0.787 1.00 0.00 H new ATOM 0 HA LYS A 27 -9.557 -10.745 2.699 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -10.874 -8.059 3.234 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -10.999 -9.398 4.358 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -8.526 -9.454 4.573 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -8.392 -8.128 3.436 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -9.731 -6.683 4.969 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -9.854 -8.010 6.107 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -7.186 -6.897 5.164 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -8.027 -6.274 6.570 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -6.391 -7.928 7.190 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -7.950 -8.487 7.564 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -7.135 -9.091 6.202 1.00 0.00 H new ATOM 481 N LYS A 28 -11.949 -11.623 2.871 1.00 0.00 N ATOM 482 CA LYS A 28 -13.225 -12.326 2.704 1.00 0.00 C ATOM 483 C LYS A 28 -14.272 -11.811 3.696 1.00 0.00 C ATOM 484 O LYS A 28 -15.390 -11.470 3.310 1.00 0.00 O ATOM 485 CB LYS A 28 -13.035 -13.840 2.869 1.00 0.00 C ATOM 486 CG LYS A 28 -12.323 -14.504 1.700 1.00 0.00 C ATOM 487 CD LYS A 28 -12.156 -16.001 1.925 1.00 0.00 C ATOM 488 CE LYS A 28 -11.450 -16.673 0.756 1.00 0.00 C ATOM 489 NZ LYS A 28 -12.330 -16.793 -0.440 1.00 0.00 N1+ ATOM 0 H LYS A 28 -11.354 -12.010 3.603 1.00 0.00 H new ATOM 0 HA LYS A 28 -13.585 -12.128 1.695 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -12.468 -14.028 3.781 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -14.011 -14.307 2.999 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -12.889 -14.334 0.784 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -11.344 -14.045 1.560 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -11.587 -16.170 2.839 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -13.135 -16.458 2.070 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -10.560 -16.101 0.494 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -11.114 -17.665 1.058 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -11.807 -17.256 -1.211 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -13.167 -17.361 -0.199 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -12.631 -15.846 -0.746 1.00 0.00 H new HETATM 503 N NH2 A 29 -13.907 -11.755 4.976 1.00 0.00 N TER 506 NH2 A 29 HETATM 507 ZN ZN A 101 1.794 -0.782 -4.358 1.00 0.00 ZN