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 Set 1.1: A 15 B3D OE1 : rot -115:sc= 1.19 USER MOD Set 1.2: A 18 SER OG : rot 36:sc= -0.651! USER MOD Single : A 1 LYS N :NH3+ -175:sc= 0 (180deg=-0.039) 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 99:sc= -2.31! USER MOD Single : A 16 HIS : no HD1:sc= -0.0315 X(o=-0.032,f=0) USER MOD Single : A 23 THR OG1 : rot 56:sc= 0.886 USER MOD Single : A 26 ASN : amide:sc= -0.035 X(o=-0.035,f=-0.023) 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 9.683 1.492 5.400 1.00 0.00 N ATOM 2 CA LYS A 1 8.460 1.960 6.108 1.00 0.00 C ATOM 3 C LYS A 1 7.627 2.885 5.218 1.00 0.00 C ATOM 4 O LYS A 1 6.401 2.761 5.167 1.00 0.00 O ATOM 5 CB LYS A 1 8.837 2.684 7.407 1.00 0.00 C ATOM 6 CG LYS A 1 9.354 1.759 8.501 1.00 0.00 C ATOM 7 CD LYS A 1 9.741 2.533 9.750 1.00 0.00 C ATOM 8 CE LYS A 1 10.269 1.610 10.836 1.00 0.00 C ATOM 9 NZ LYS A 1 10.659 2.361 12.061 1.00 0.00 N1+ ATOM 0 H1 LYS A 1 10.185 0.801 5.994 1.00 0.00 H new ATOM 0 H2 LYS A 1 9.414 1.045 4.501 1.00 0.00 H new ATOM 0 H3 LYS A 1 10.306 2.303 5.211 1.00 0.00 H new ATOM 0 HA LYS A 1 7.859 1.084 6.350 1.00 0.00 H new ATOM 0 HB2 LYS A 1 9.599 3.432 7.187 1.00 0.00 H new ATOM 0 HB3 LYS A 1 7.964 3.219 7.780 1.00 0.00 H new ATOM 0 HG2 LYS A 1 8.588 1.025 8.750 1.00 0.00 H new ATOM 0 HG3 LYS A 1 10.218 1.206 8.133 1.00 0.00 H new ATOM 0 HD2 LYS A 1 10.500 3.274 9.500 1.00 0.00 H new ATOM 0 HD3 LYS A 1 8.875 3.079 10.124 1.00 0.00 H new ATOM 0 HE2 LYS A 1 9.506 0.873 11.089 1.00 0.00 H new ATOM 0 HE3 LYS A 1 11.131 1.060 10.458 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 11.014 1.696 12.778 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 11.405 3.046 11.825 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 9.831 2.866 12.437 1.00 0.00 H new ATOM 25 N TYR A 2 8.308 3.804 4.518 1.00 0.00 N ATOM 26 CA TYR A 2 7.648 4.762 3.623 1.00 0.00 C ATOM 27 C TYR A 2 7.571 4.212 2.187 1.00 0.00 C ATOM 28 O TYR A 2 8.445 3.430 1.798 1.00 0.00 O ATOM 29 CB TYR A 2 8.405 6.094 3.632 1.00 0.00 C ATOM 30 CG TYR A 2 8.221 6.891 4.905 1.00 0.00 C ATOM 31 CD1 TYR A 2 9.083 6.726 5.982 1.00 0.00 C ATOM 32 CD2 TYR A 2 7.183 7.808 5.029 1.00 0.00 C ATOM 33 CE1 TYR A 2 8.916 7.450 7.146 1.00 0.00 C ATOM 34 CE2 TYR A 2 7.011 8.536 6.190 1.00 0.00 C ATOM 35 CZ TYR A 2 7.880 8.354 7.245 1.00 0.00 C ATOM 36 OH TYR A 2 7.711 9.079 8.403 1.00 0.00 O ATOM 0 H TYR A 2 9.322 3.903 4.556 1.00 0.00 H new ATOM 0 HA TYR A 2 6.632 4.922 3.983 1.00 0.00 H new ATOM 0 HB2 TYR A 2 9.467 5.899 3.487 1.00 0.00 H new ATOM 0 HB3 TYR A 2 8.073 6.696 2.786 1.00 0.00 H new ATOM 0 HD1 TYR A 2 9.897 6.020 5.908 1.00 0.00 H new ATOM 0 HD2 TYR A 2 6.501 7.953 4.205 1.00 0.00 H new ATOM 0 HE1 TYR A 2 9.594 7.309 7.975 1.00 0.00 H new ATOM 0 HE2 TYR A 2 6.200 9.244 6.271 1.00 0.00 H new ATOM 0 HH TYR A 2 6.936 9.671 8.308 1.00 0.00 H new HETATM 46 N MAA A 3 6.515 4.592 1.364 1.00 0.00 N HETATM 47 CM MAA A 3 5.445 5.485 1.880 1.00 0.00 C HETATM 48 CA MAA A 3 6.368 4.111 -0.044 1.00 0.00 C HETATM 49 CB MAA A 3 7.627 4.322 -0.865 1.00 0.00 C HETATM 50 C MAA A 3 6.034 2.643 -0.115 1.00 0.00 C HETATM 51 O MAA A 3 6.298 1.869 0.809 1.00 0.00 O HETATM 0 HM3 MAA A 3 5.393 6.383 1.265 1.00 0.00 H new HETATM 0 HM2 MAA A 3 4.488 4.965 1.844 1.00 0.00 H new HETATM 0 HM1 MAA A 3 5.668 5.763 2.910 1.00 0.00 H new HETATM 0 HB3 MAA A 3 7.867 5.385 -0.897 1.00 0.00 H new HETATM 0 HB2 MAA A 3 8.454 3.777 -0.409 1.00 0.00 H new HETATM 0 HB1 MAA A 3 7.466 3.955 -1.879 1.00 0.00 H new HETATM 0 HA MAA A 3 5.551 4.705 -0.453 1.00 0.00 H new ATOM 59 N CYS A 4 5.496 2.289 -1.267 1.00 0.00 N ATOM 60 CA CYS A 4 5.083 0.948 -1.595 1.00 0.00 C ATOM 61 C CYS A 4 6.248 -0.013 -1.776 1.00 0.00 C ATOM 62 O CYS A 4 7.304 0.349 -2.301 1.00 0.00 O ATOM 63 CB CYS A 4 4.258 1.030 -2.835 1.00 0.00 C ATOM 64 SG CYS A 4 3.891 -0.558 -3.561 1.00 0.00 S ATOM 0 H CYS A 4 5.331 2.954 -2.022 1.00 0.00 H new ATOM 0 HA CYS A 4 4.508 0.541 -0.763 1.00 0.00 H new ATOM 0 HB2 CYS A 4 3.322 1.539 -2.605 1.00 0.00 H new ATOM 0 HB3 CYS A 4 4.782 1.643 -3.569 1.00 0.00 H new ATOM 69 N PRO A 5 6.030 -1.262 -1.326 1.00 0.00 N ATOM 70 CA PRO A 5 7.031 -2.334 -1.378 1.00 0.00 C ATOM 71 C PRO A 5 7.028 -3.201 -2.647 1.00 0.00 C ATOM 72 O PRO A 5 8.030 -3.855 -2.950 1.00 0.00 O ATOM 73 CB PRO A 5 6.558 -3.148 -0.184 1.00 0.00 C ATOM 74 CG PRO A 5 5.084 -3.158 -0.362 1.00 0.00 C ATOM 75 CD PRO A 5 4.772 -1.736 -0.657 1.00 0.00 C ATOM 0 HA PRO A 5 8.053 -1.955 -1.373 1.00 0.00 H new ATOM 0 HB2 PRO A 5 6.974 -4.156 -0.190 1.00 0.00 H new ATOM 0 HB3 PRO A 5 6.849 -2.689 0.761 1.00 0.00 H new ATOM 0 HG2 PRO A 5 4.781 -3.815 -1.177 1.00 0.00 H new ATOM 0 HG3 PRO A 5 4.572 -3.506 0.535 1.00 0.00 H new ATOM 0 HD2 PRO A 5 3.904 -1.637 -1.308 1.00 0.00 H new ATOM 0 HD3 PRO A 5 4.556 -1.171 0.250 1.00 0.00 H new ATOM 83 N GLU A 6 5.908 -3.201 -3.378 1.00 0.00 N ATOM 84 CA GLU A 6 5.787 -4.059 -4.567 1.00 0.00 C ATOM 85 C GLU A 6 5.429 -3.277 -5.842 1.00 0.00 C ATOM 86 O GLU A 6 5.704 -3.751 -6.949 1.00 0.00 O ATOM 87 CB GLU A 6 4.794 -5.209 -4.279 1.00 0.00 C ATOM 88 CG GLU A 6 4.450 -6.088 -5.478 1.00 0.00 C ATOM 89 CD GLU A 6 3.451 -7.177 -5.139 1.00 0.00 C ATOM 90 OE1 GLU A 6 3.885 -8.276 -4.738 1.00 0.00 O ATOM 91 OE2 GLU A 6 2.234 -6.929 -5.273 1.00 0.00 O1- ATOM 0 H GLU A 6 5.087 -2.630 -3.176 1.00 0.00 H new ATOM 0 HA GLU A 6 6.767 -4.489 -4.772 1.00 0.00 H new ATOM 0 HB2 GLU A 6 5.212 -5.840 -3.495 1.00 0.00 H new ATOM 0 HB3 GLU A 6 3.872 -4.781 -3.886 1.00 0.00 H new ATOM 0 HG2 GLU A 6 4.045 -5.465 -6.276 1.00 0.00 H new ATOM 0 HG3 GLU A 6 5.362 -6.545 -5.862 1.00 0.00 H new ATOM 98 N CYS A 7 4.833 -2.092 -5.692 1.00 0.00 N ATOM 99 CA CYS A 7 4.478 -1.269 -6.860 1.00 0.00 C ATOM 100 C CYS A 7 4.766 0.227 -6.633 1.00 0.00 C ATOM 101 O CYS A 7 4.207 0.834 -5.732 1.00 0.00 O ATOM 102 CB CYS A 7 3.033 -1.478 -7.360 1.00 0.00 C ATOM 103 SG CYS A 7 1.744 -0.454 -6.595 1.00 0.00 S ATOM 0 H CYS A 7 4.588 -1.682 -4.791 1.00 0.00 H new ATOM 0 HA CYS A 7 5.133 -1.626 -7.655 1.00 0.00 H new ATOM 0 HB2 CYS A 7 3.016 -1.298 -8.435 1.00 0.00 H new ATOM 0 HB3 CYS A 7 2.769 -2.525 -7.208 1.00 0.00 H new ATOM 108 N PRO A 8 5.644 0.832 -7.485 1.00 0.00 N ATOM 109 CA PRO A 8 6.048 2.265 -7.427 1.00 0.00 C ATOM 110 C PRO A 8 4.887 3.281 -7.471 1.00 0.00 C ATOM 111 O PRO A 8 4.957 4.303 -8.167 1.00 0.00 O ATOM 112 CB PRO A 8 6.947 2.424 -8.662 1.00 0.00 C ATOM 113 CG PRO A 8 7.451 1.060 -8.952 1.00 0.00 C ATOM 114 CD PRO A 8 6.344 0.129 -8.560 1.00 0.00 C ATOM 0 HA PRO A 8 6.527 2.484 -6.473 1.00 0.00 H new ATOM 0 HB2 PRO A 8 6.388 2.826 -9.507 1.00 0.00 H new ATOM 0 HB3 PRO A 8 7.768 3.114 -8.466 1.00 0.00 H new ATOM 0 HG2 PRO A 8 7.700 0.950 -10.008 1.00 0.00 H new ATOM 0 HG3 PRO A 8 8.359 0.849 -8.387 1.00 0.00 H new ATOM 0 HD2 PRO A 8 5.680 -0.075 -9.400 1.00 0.00 H new ATOM 0 HD3 PRO A 8 6.733 -0.831 -8.220 1.00 0.00 H new ATOM 122 N LYS A 9 3.827 2.996 -6.701 1.00 0.00 N ATOM 123 CA LYS A 9 2.672 3.871 -6.576 1.00 0.00 C ATOM 124 C LYS A 9 2.988 5.115 -5.728 1.00 0.00 C ATOM 125 O LYS A 9 2.479 6.189 -6.043 1.00 0.00 O ATOM 126 CB LYS A 9 1.462 3.063 -6.076 1.00 0.00 C ATOM 127 CG LYS A 9 0.128 3.529 -6.662 1.00 0.00 C ATOM 128 CD LYS A 9 -0.198 2.804 -7.962 1.00 0.00 C ATOM 129 CE LYS A 9 -1.526 3.265 -8.540 1.00 0.00 C ATOM 130 NZ LYS A 9 -1.837 2.586 -9.828 1.00 0.00 N1+ ATOM 0 H LYS A 9 3.755 2.143 -6.147 1.00 0.00 H new ATOM 0 HA LYS A 9 2.408 4.266 -7.557 1.00 0.00 H new ATOM 0 HB2 LYS A 9 1.610 2.012 -6.324 1.00 0.00 H new ATOM 0 HB3 LYS A 9 1.415 3.131 -4.989 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -0.668 3.355 -5.938 1.00 0.00 H new ATOM 0 HG3 LYS A 9 0.165 4.603 -6.843 1.00 0.00 H new ATOM 0 HD2 LYS A 9 0.596 2.981 -8.687 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -0.232 1.730 -7.782 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -2.323 3.066 -7.823 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -1.499 4.344 -8.695 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -2.750 2.928 -10.189 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -1.090 2.796 -10.521 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -1.888 1.559 -9.675 1.00 0.00 H new HETATM 144 N MMO A 10 3.833 4.980 -4.654 1.00 0.00 N HETATM 145 CA MMO A 10 4.280 6.066 -3.755 1.00 0.00 C HETATM 146 C MMO A 10 3.412 7.326 -3.728 1.00 0.00 C HETATM 147 O MMO A 10 3.155 7.955 -4.758 1.00 0.00 O HETATM 148 CB MMO A 10 5.727 6.381 -4.187 1.00 0.00 C HETATM 149 CG MMO A 10 6.571 7.082 -3.134 1.00 0.00 C HETATM 150 CD MMO A 10 8.043 6.764 -3.330 1.00 0.00 C HETATM 151 NE MMO A 10 8.885 7.383 -2.301 1.00 0.00 N HETATM 152 CZ MMO A 10 10.217 7.249 -2.221 1.00 0.00 C HETATM 153 NH2 MMO A 10 10.878 7.856 -1.245 1.00 0.00 N HETATM 154 NH1 MMO A 10 10.889 6.514 -3.104 1.00 0.00 N HETATM 155 CN MMO A 10 4.286 3.639 -4.268 1.00 0.00 C HETATM 0 HH22 MMO A 10 11.891 7.759 -1.178 1.00 0.00 H new HETATM 0 HH21 MMO A 10 10.373 8.420 -0.561 1.00 0.00 H new HETATM 0 HH11 MMO A 10 11.883 6.534 -2.878 1.00 0.00 H new HETATM 0 HCG2 MMO A 10 6.415 8.159 -3.193 1.00 0.00 H new HETATM 0 HCG1 MMO A 10 6.255 6.768 -2.139 1.00 0.00 H new HETATM 0 HCD2 MMO A 10 8.185 5.683 -3.312 1.00 0.00 H new HETATM 0 HCD1 MMO A 10 8.360 7.111 -4.314 1.00 0.00 H new HETATM 0 HCB2 MMO A 10 6.219 5.449 -4.465 1.00 0.00 H new HETATM 0 HCB1 MMO A 10 5.696 7.004 -5.081 1.00 0.00 H new HETATM 0 HE MMO A 10 8.424 7.957 -1.595 1.00 0.00 H new HETATM 0 HC3 MMO A 10 5.376 3.612 -4.259 1.00 0.00 H new HETATM 0 HC2 MMO A 10 3.909 3.400 -3.274 1.00 0.00 H new HETATM 0 HC1 MMO A 10 3.911 2.908 -4.984 1.00 0.00 H new HETATM 0 HA MMO A 10 4.199 5.719 -2.725 1.00 0.00 H new ATOM 171 N PHE A 11 3.023 7.704 -2.512 1.00 0.00 N ATOM 172 CA PHE A 11 2.105 8.810 -2.296 1.00 0.00 C ATOM 173 C PHE A 11 2.680 9.820 -1.307 1.00 0.00 C ATOM 174 O PHE A 11 3.270 10.822 -1.724 1.00 0.00 O ATOM 175 CB PHE A 11 0.752 8.206 -1.816 1.00 0.00 C ATOM 176 CG PHE A 11 0.681 6.707 -2.060 1.00 0.00 C ATOM 177 CD1 PHE A 11 0.690 5.792 -1.012 1.00 0.00 C ATOM 178 CD2 PHE A 11 0.656 6.214 -3.358 1.00 0.00 C ATOM 179 CE1 PHE A 11 0.678 4.439 -1.267 1.00 0.00 C ATOM 180 CE2 PHE A 11 0.652 4.874 -3.606 1.00 0.00 C ATOM 181 CZ PHE A 11 0.668 3.983 -2.580 1.00 0.00 C ATOM 0 H PHE A 11 3.337 7.251 -1.654 1.00 0.00 H new ATOM 0 HA PHE A 11 1.945 9.367 -3.219 1.00 0.00 H new ATOM 0 HB2 PHE A 11 0.622 8.407 -0.753 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -0.070 8.698 -2.336 1.00 0.00 H new ATOM 0 HD1 PHE A 11 0.707 6.145 0.008 1.00 0.00 H new ATOM 0 HD2 PHE A 11 0.639 6.906 -4.187 1.00 0.00 H new ATOM 0 HE1 PHE A 11 0.676 3.734 -0.449 1.00 0.00 H new ATOM 0 HE2 PHE A 11 0.636 4.518 -4.625 1.00 0.00 H new ATOM 0 HZ PHE A 11 0.673 2.923 -2.784 1.00 0.00 H new HETATM 191 N NLE A 12 2.518 9.549 0.000 1.00 0.00 N HETATM 192 CA NLE A 12 3.012 10.433 1.067 1.00 0.00 C HETATM 193 C NLE A 12 2.704 9.847 2.449 1.00 0.00 C HETATM 194 O NLE A 12 3.160 10.382 3.466 1.00 0.00 O HETATM 195 CB NLE A 12 2.374 11.835 0.945 1.00 0.00 C HETATM 196 CG NLE A 12 3.287 12.993 1.353 1.00 0.00 C HETATM 197 CD NLE A 12 3.147 13.333 2.830 1.00 0.00 C HETATM 198 CE NLE A 12 4.076 14.471 3.195 1.00 0.00 C HETATM 0 HG3 NLE A 12 4.323 12.732 1.137 1.00 0.00 H new HETATM 0 HG2 NLE A 12 3.048 13.872 0.754 1.00 0.00 H new HETATM 0 HE3 NLE A 12 5.106 14.179 2.993 1.00 0.00 H new HETATM 0 HE2 NLE A 12 3.825 15.350 2.602 1.00 0.00 H new HETATM 0 HE1 NLE A 12 3.966 14.705 4.254 1.00 0.00 H new HETATM 0 HD3 NLE A 12 2.116 13.610 3.051 1.00 0.00 H new HETATM 0 HD2 NLE A 12 3.378 12.457 3.436 1.00 0.00 H new HETATM 0 HB3 NLE A 12 2.058 11.986 -0.087 1.00 0.00 H new HETATM 0 HB2 NLE A 12 1.475 11.865 1.561 1.00 0.00 H new HETATM 0 HA NLE A 12 4.093 10.519 0.956 1.00 0.00 H new HETATM 0 H NLE A 12 2.043 8.678 0.238 1.00 0.00 H new ATOM 210 N ARG A 13 1.949 8.737 2.485 1.00 0.00 N ATOM 211 CA ARG A 13 1.578 8.115 3.751 1.00 0.00 C ATOM 212 C ARG A 13 1.907 6.635 3.738 1.00 0.00 C ATOM 213 O ARG A 13 1.658 5.944 2.745 1.00 0.00 O ATOM 214 CB ARG A 13 0.089 8.336 4.034 1.00 0.00 C ATOM 215 CG ARG A 13 -0.221 9.662 4.720 1.00 0.00 C ATOM 216 CD ARG A 13 -0.186 9.539 6.238 1.00 0.00 C ATOM 217 NE ARG A 13 -0.508 10.810 6.898 1.00 0.00 N ATOM 218 CZ ARG A 13 -1.012 10.923 8.135 1.00 0.00 C ATOM 219 NH1 ARG A 13 -1.263 9.845 8.878 1.00 0.00 N1+ ATOM 220 NH2 ARG A 13 -1.268 12.125 8.632 1.00 0.00 N ATOM 0 H ARG A 13 1.590 8.261 1.657 1.00 0.00 H new ATOM 0 HA ARG A 13 2.155 8.582 4.549 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -0.460 8.288 3.094 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -0.277 7.521 4.659 1.00 0.00 H new ATOM 0 HG2 ARG A 13 0.501 10.414 4.400 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -1.205 10.011 4.407 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -0.895 8.775 6.557 1.00 0.00 H new ATOM 0 HD3 ARG A 13 0.803 9.207 6.553 1.00 0.00 H new ATOM 0 HE ARG A 13 -0.336 11.670 6.377 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -1.071 8.914 8.507 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -1.647 9.951 9.817 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -1.081 12.958 8.074 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -1.652 12.217 9.573 1.00 0.00 H new ATOM 234 N SER A 14 2.467 6.158 4.850 1.00 0.00 N ATOM 235 CA SER A 14 2.854 4.758 4.983 1.00 0.00 C ATOM 236 C SER A 14 1.716 3.911 5.560 1.00 0.00 C ATOM 237 O SER A 14 1.498 2.784 5.110 1.00 0.00 O ATOM 238 CB SER A 14 4.099 4.633 5.862 1.00 0.00 C ATOM 239 OG SER A 14 5.175 5.388 5.333 1.00 0.00 O ATOM 0 H SER A 14 2.662 6.726 5.674 1.00 0.00 H new ATOM 0 HA SER A 14 3.079 4.381 3.985 1.00 0.00 H new ATOM 0 HB2 SER A 14 3.871 4.976 6.871 1.00 0.00 H new ATOM 0 HB3 SER A 14 4.389 3.585 5.940 1.00 0.00 H new ATOM 0 HG SER A 14 5.235 6.246 5.803 1.00 0.00 H new HETATM 245 OE1 B3D A 15 1.149 1.627 9.416 1.00 0.00 O HETATM 246 CD B3D A 15 1.345 2.806 9.051 1.00 0.00 C HETATM 247 OE2 B3D A 15 2.481 3.316 8.966 1.00 0.00 O HETATM 248 CG B3D A 15 0.141 3.661 8.694 1.00 0.00 C HETATM 249 CB B3D A 15 -0.096 3.754 7.171 1.00 0.00 C HETATM 250 N B3D A 15 1.007 4.454 6.559 1.00 0.00 N HETATM 251 CA B3D A 15 -1.416 4.506 6.968 1.00 0.00 C HETATM 252 C B3D A 15 -2.112 4.150 5.684 1.00 0.00 C HETATM 253 O B3D A 15 -2.625 3.025 5.517 1.00 0.00 O HETATM 0 HG3 B3D A 15 0.281 4.664 9.097 1.00 0.00 H new HETATM 0 HG2 B3D A 15 -0.747 3.247 9.171 1.00 0.00 H new HETATM 0 HE1 B3D A 15 0.763 1.115 8.675 1.00 0.00 H new HETATM 0 HB B3D A 15 -0.157 2.769 6.709 1.00 0.00 H new HETATM 0 HA2 B3D A 15 -2.081 4.292 7.805 1.00 0.00 H new HETATM 0 HA1 B3D A 15 -1.221 5.578 6.982 1.00 0.00 H new ATOM 260 N HIS A 16 -2.103 5.116 4.749 1.00 0.00 N ATOM 261 CA HIS A 16 -2.727 4.959 3.427 1.00 0.00 C ATOM 262 C HIS A 16 -2.114 3.797 2.653 1.00 0.00 C ATOM 263 O HIS A 16 -2.824 3.105 1.930 1.00 0.00 O ATOM 264 CB HIS A 16 -2.607 6.246 2.610 1.00 0.00 C ATOM 265 CG HIS A 16 -3.459 7.372 3.119 1.00 0.00 C ATOM 266 ND1 HIS A 16 -4.609 7.791 2.483 1.00 0.00 N ATOM 267 CD2 HIS A 16 -3.324 8.168 4.209 1.00 0.00 C ATOM 268 CE1 HIS A 16 -5.142 8.795 3.156 1.00 0.00 C ATOM 269 NE2 HIS A 16 -4.382 9.043 4.207 1.00 0.00 N ATOM 0 H HIS A 16 -1.663 6.026 4.890 1.00 0.00 H new ATOM 0 HA HIS A 16 -3.782 4.742 3.593 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -1.565 6.566 2.605 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -2.881 6.035 1.576 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -2.532 8.122 4.942 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -6.046 9.323 2.891 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -4.553 9.767 4.904 1.00 0.00 H new ATOM 278 N LEU A 17 -0.786 3.605 2.792 1.00 0.00 N ATOM 279 CA LEU A 17 -0.096 2.497 2.142 1.00 0.00 C ATOM 280 C LEU A 17 -0.366 1.176 2.859 1.00 0.00 C ATOM 281 O LEU A 17 -0.410 0.142 2.214 1.00 0.00 O ATOM 282 CB LEU A 17 1.424 2.705 2.052 1.00 0.00 C ATOM 283 CG LEU A 17 2.209 1.489 1.508 1.00 0.00 C ATOM 284 CD1 LEU A 17 2.134 1.395 -0.011 1.00 0.00 C ATOM 285 CD2 LEU A 17 3.643 1.519 1.976 1.00 0.00 C ATOM 0 H LEU A 17 -0.180 4.207 3.350 1.00 0.00 H new ATOM 0 HA LEU A 17 -0.497 2.461 1.129 1.00 0.00 H new ATOM 0 HB2 LEU A 17 1.623 3.565 1.412 1.00 0.00 H new ATOM 0 HB3 LEU A 17 1.803 2.951 3.044 1.00 0.00 H new ATOM 0 HG LEU A 17 1.736 0.594 1.911 1.00 0.00 H new ATOM 0 HD11 LEU A 17 2.699 0.527 -0.350 1.00 0.00 H new ATOM 0 HD12 LEU A 17 1.093 1.293 -0.318 1.00 0.00 H new ATOM 0 HD13 LEU A 17 2.556 2.298 -0.453 1.00 0.00 H new ATOM 0 HD21 LEU A 17 4.173 0.653 1.580 1.00 0.00 H new ATOM 0 HD22 LEU A 17 4.122 2.432 1.622 1.00 0.00 H new ATOM 0 HD23 LEU A 17 3.671 1.494 3.065 1.00 0.00 H new ATOM 297 N SER A 18 -0.479 1.208 4.195 1.00 0.00 N ATOM 298 CA SER A 18 -0.768 -0.006 4.972 1.00 0.00 C ATOM 299 C SER A 18 -2.057 -0.651 4.463 1.00 0.00 C ATOM 300 O SER A 18 -2.049 -1.808 4.030 1.00 0.00 O ATOM 301 CB SER A 18 -0.874 0.305 6.470 1.00 0.00 C ATOM 302 OG SER A 18 0.362 0.770 6.983 1.00 0.00 O ATOM 0 H SER A 18 -0.376 2.054 4.756 1.00 0.00 H new ATOM 0 HA SER A 18 0.057 -0.705 4.839 1.00 0.00 H new ATOM 0 HB2 SER A 18 -1.646 1.057 6.635 1.00 0.00 H new ATOM 0 HB3 SER A 18 -1.181 -0.591 7.010 1.00 0.00 H new ATOM 0 HG SER A 18 0.810 1.321 6.308 1.00 0.00 H new HETATM 308 N B3K A 19 -3.143 0.127 4.463 1.00 0.00 N HETATM 309 CB B3K A 19 -4.405 -0.359 3.976 1.00 0.00 C HETATM 310 CG B3K A 19 -5.484 -0.178 5.067 1.00 0.00 C HETATM 311 CD B3K A 19 -5.269 -1.040 6.305 1.00 0.00 C HETATM 312 CE B3K A 19 -6.348 -0.798 7.348 1.00 0.00 C HETATM 313 CF B3K A 19 -6.141 -1.668 8.577 1.00 0.00 C HETATM 314 NZ B3K A 19 -7.195 -1.442 9.603 1.00 0.00 N HETATM 315 CA B3K A 19 -4.857 0.450 2.757 1.00 0.00 C HETATM 316 C B3K A 19 -4.302 -0.041 1.441 1.00 0.00 C HETATM 317 O B3K A 19 -4.744 -1.066 0.900 1.00 0.00 O HETATM 0 HNZ2 B3K A 19 -7.174 -1.964 10.479 1.00 0.00 H new HETATM 0 HNZ1 B3K A 19 -7.938 -0.765 9.430 1.00 0.00 H new HETATM 0 HG3 B3K A 19 -5.510 0.870 5.367 1.00 0.00 H new HETATM 0 HG2 B3K A 19 -6.459 -0.411 4.640 1.00 0.00 H new HETATM 0 HF2 B3K A 19 -6.141 -2.717 8.283 1.00 0.00 H new HETATM 0 HF1 B3K A 19 -5.163 -1.458 9.010 1.00 0.00 H new HETATM 0 HE3 B3K A 19 -6.344 0.252 7.640 1.00 0.00 H new HETATM 0 HE2 B3K A 19 -7.327 -1.005 6.915 1.00 0.00 H new HETATM 0 HD3 B3K A 19 -5.266 -2.092 6.021 1.00 0.00 H new HETATM 0 HD2 B3K A 19 -4.291 -0.823 6.735 1.00 0.00 H new HETATM 0 HB B3K A 19 -4.282 -1.409 3.710 1.00 0.00 H new HETATM 0 HA2 B3K A 19 -5.946 0.432 2.708 1.00 0.00 H new HETATM 0 HA1 B3K A 19 -4.562 1.490 2.897 1.00 0.00 H new ATOM 333 N HIS A 20 -3.263 0.666 0.956 1.00 0.00 N ATOM 334 CA HIS A 20 -2.629 0.393 -0.327 1.00 0.00 C ATOM 335 C HIS A 20 -2.112 -1.048 -0.470 1.00 0.00 C ATOM 336 O HIS A 20 -2.213 -1.657 -1.537 1.00 0.00 O ATOM 337 CB HIS A 20 -1.478 1.349 -0.523 1.00 0.00 C ATOM 338 CG HIS A 20 -0.811 1.133 -1.820 1.00 0.00 C ATOM 339 ND1 HIS A 20 -1.237 1.672 -3.008 1.00 0.00 N ATOM 340 CD2 HIS A 20 0.222 0.328 -2.112 1.00 0.00 C ATOM 341 CE1 HIS A 20 -0.464 1.168 -3.968 1.00 0.00 C ATOM 342 NE2 HIS A 20 0.440 0.360 -3.459 1.00 0.00 N ATOM 0 H HIS A 20 -2.844 1.449 1.457 1.00 0.00 H new ATOM 0 HA HIS A 20 -3.397 0.528 -1.088 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -1.842 2.375 -0.466 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -0.756 1.222 0.284 1.00 0.00 H new ATOM 0 HD1 HIS A 20 -2.002 2.335 -3.132 1.00 0.00 H new ATOM 0 HD2 HIS A 20 0.789 -0.251 -1.398 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -0.566 1.392 -5.020 1.00 0.00 H new ATOM 350 N ILE A 21 -1.509 -1.555 0.585 1.00 0.00 N ATOM 351 CA ILE A 21 -0.939 -2.881 0.562 1.00 0.00 C ATOM 352 C ILE A 21 -1.860 -3.918 1.200 1.00 0.00 C ATOM 353 O ILE A 21 -1.650 -5.118 1.034 1.00 0.00 O ATOM 354 CB ILE A 21 0.499 -2.896 1.151 1.00 0.00 C ATOM 355 CG1 ILE A 21 0.543 -2.701 2.678 1.00 0.00 C ATOM 356 CG2 ILE A 21 1.342 -1.864 0.464 1.00 0.00 C ATOM 357 CD1 ILE A 21 0.654 -3.995 3.456 1.00 0.00 C ATOM 0 H ILE A 21 -1.402 -1.064 1.473 1.00 0.00 H new ATOM 0 HA ILE A 21 -0.845 -3.176 -0.483 1.00 0.00 H new ATOM 0 HB ILE A 21 0.903 -3.891 0.965 1.00 0.00 H new ATOM 0 HG12 ILE A 21 1.390 -2.063 2.929 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -0.357 -2.174 2.994 1.00 0.00 H new ATOM 0 HG21 ILE A 21 2.349 -1.880 0.882 1.00 0.00 H new ATOM 0 HG22 ILE A 21 1.388 -2.083 -0.603 1.00 0.00 H new ATOM 0 HG23 ILE A 21 0.903 -0.878 0.613 1.00 0.00 H new ATOM 0 HD11 ILE A 21 0.680 -3.777 4.524 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -0.206 -4.627 3.235 1.00 0.00 H new ATOM 0 HD13 ILE A 21 1.569 -4.514 3.170 1.00 0.00 H new HETATM 369 N B3K A 22 -2.840 -3.444 1.969 1.00 0.00 N HETATM 370 CB B3K A 22 -3.824 -4.302 2.541 1.00 0.00 C HETATM 371 CG B3K A 22 -3.851 -4.112 4.069 1.00 0.00 C HETATM 372 CD B3K A 22 -3.829 -5.421 4.844 1.00 0.00 C HETATM 373 CE B3K A 22 -3.854 -5.181 6.346 1.00 0.00 C HETATM 374 CF B3K A 22 -3.830 -6.488 7.119 1.00 0.00 C HETATM 375 NZ B3K A 22 -3.850 -6.264 8.591 1.00 0.00 N HETATM 376 CA B3K A 22 -5.217 -3.919 2.012 1.00 0.00 C HETATM 377 C B3K A 22 -5.419 -4.101 0.515 1.00 0.00 C HETATM 378 O B3K A 22 -6.314 -4.861 0.105 1.00 0.00 O HETATM 0 HNZ2 B3K A 22 -3.837 -7.060 9.228 1.00 0.00 H new HETATM 0 HNZ1 B3K A 22 -3.877 -5.314 8.962 1.00 0.00 H new HETATM 0 HG3 B3K A 22 -2.994 -3.508 4.367 1.00 0.00 H new HETATM 0 HG2 B3K A 22 -4.746 -3.552 4.342 1.00 0.00 H new HETATM 0 HF2 B3K A 22 -4.689 -7.095 6.833 1.00 0.00 H new HETATM 0 HF1 B3K A 22 -2.937 -7.052 6.850 1.00 0.00 H new HETATM 0 HE3 B3K A 22 -2.997 -4.572 6.632 1.00 0.00 H new HETATM 0 HE2 B3K A 22 -4.748 -4.617 6.611 1.00 0.00 H new HETATM 0 HD3 B3K A 22 -4.687 -6.029 4.557 1.00 0.00 H new HETATM 0 HD2 B3K A 22 -2.935 -5.986 4.580 1.00 0.00 H new HETATM 0 HB B3K A 22 -3.578 -5.331 2.280 1.00 0.00 H new HETATM 0 HA2 B3K A 22 -5.963 -4.515 2.537 1.00 0.00 H new HETATM 0 HA1 B3K A 22 -5.408 -2.876 2.263 1.00 0.00 H new ATOM 394 N THR A 23 -4.572 -3.433 -0.319 1.00 0.00 N ATOM 395 CA THR A 23 -4.712 -3.524 -1.781 1.00 0.00 C ATOM 396 C THR A 23 -3.737 -4.541 -2.347 1.00 0.00 C ATOM 397 O THR A 23 -4.128 -5.373 -3.172 1.00 0.00 O ATOM 398 CB THR A 23 -4.558 -2.153 -2.503 1.00 0.00 C ATOM 399 OG1 THR A 23 -5.149 -1.111 -1.716 1.00 0.00 O ATOM 400 CG2 THR A 23 -5.228 -2.176 -3.872 1.00 0.00 C ATOM 0 H THR A 23 -3.805 -2.841 -0.002 1.00 0.00 H new ATOM 0 HA THR A 23 -5.732 -3.856 -1.973 1.00 0.00 H new ATOM 0 HB THR A 23 -3.492 -1.964 -2.632 1.00 0.00 H new ATOM 0 HG1 THR A 23 -4.748 -1.109 -0.822 1.00 0.00 H new ATOM 0 HG21 THR A 23 -5.105 -1.206 -4.354 1.00 0.00 H new ATOM 0 HG22 THR A 23 -4.769 -2.948 -4.489 1.00 0.00 H new ATOM 0 HG23 THR A 23 -6.290 -2.390 -3.754 1.00 0.00 H new ATOM 408 N HIS A 24 -2.463 -4.477 -1.916 1.00 0.00 N ATOM 409 CA HIS A 24 -1.460 -5.468 -2.353 1.00 0.00 C ATOM 410 C HIS A 24 -1.883 -6.841 -1.890 1.00 0.00 C ATOM 411 O HIS A 24 -1.576 -7.876 -2.487 1.00 0.00 O ATOM 412 CB HIS A 24 -0.078 -5.143 -1.806 1.00 0.00 C ATOM 413 CG HIS A 24 0.690 -4.201 -2.665 1.00 0.00 C ATOM 414 ND1 HIS A 24 1.640 -4.586 -3.599 1.00 0.00 N ATOM 415 CD2 HIS A 24 0.603 -2.856 -2.769 1.00 0.00 C ATOM 416 CE1 HIS A 24 2.057 -3.477 -4.216 1.00 0.00 C ATOM 417 NE2 HIS A 24 1.457 -2.444 -3.762 1.00 0.00 N ATOM 0 H HIS A 24 -2.108 -3.765 -1.278 1.00 0.00 H new ATOM 0 HA HIS A 24 -1.402 -5.440 -3.441 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -0.181 -4.713 -0.810 1.00 0.00 H new ATOM 0 HB3 HIS A 24 0.488 -6.068 -1.697 1.00 0.00 H new ATOM 0 HD1 HIS A 24 1.960 -5.537 -3.781 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -0.030 -2.215 -2.173 1.00 0.00 H new ATOM 0 HE1 HIS A 24 2.803 -3.456 -4.996 1.00 0.00 H new HETATM 425 N B3Q A 25 -2.595 -6.769 -0.803 1.00 0.00 N HETATM 426 CB B3Q A 25 -3.222 -7.879 -0.153 1.00 0.00 C HETATM 427 CG B3Q A 25 -2.560 -8.210 1.192 1.00 0.00 C HETATM 428 CA B3Q A 25 -4.631 -7.366 0.039 1.00 0.00 C HETATM 429 C B3Q A 25 -5.742 -8.382 -0.084 1.00 0.00 C HETATM 430 O B3Q A 25 -5.512 -9.584 -0.267 1.00 0.00 O HETATM 435 CD B3Q A 25 -1.121 -8.704 1.067 1.00 0.00 C HETATM 438 CE B3Q A 25 -0.184 -8.021 2.045 1.00 0.00 C HETATM 439 NF2 B3Q A 25 0.392 -6.897 1.627 1.00 0.00 N HETATM 441 OF1 B3Q A 25 0.019 -8.495 3.162 1.00 0.00 O HETATM 0 HGA B3Q A 25 -2.575 -7.321 1.822 1.00 0.00 H new HETATM 0 HG B3Q A 25 -3.152 -8.971 1.700 1.00 0.00 H new HETATM 0 HB B3Q A 25 -3.157 -8.808 -0.720 1.00 0.00 H new HETATM 0 HAA B3Q A 25 -4.696 -6.908 1.026 1.00 0.00 H new HETATM 0 HA B3Q A 25 -4.809 -6.576 -0.691 1.00 0.00 H new HETATM 0 H9 B3Q A 25 -1.094 -9.781 1.235 1.00 0.00 H new HETATM 0 H8 B3Q A 25 -0.768 -8.531 0.050 1.00 0.00 H new HETATM 0 H12 B3Q A 25 1.032 -6.393 2.241 1.00 0.00 H new HETATM 0 H11 B3Q A 25 0.194 -6.539 0.693 1.00 0.00 H new ATOM 445 N ASN A 26 -6.972 -7.862 0.023 1.00 0.00 N ATOM 446 CA ASN A 26 -8.191 -8.678 -0.061 1.00 0.00 C ATOM 447 C ASN A 26 -9.312 -7.910 -0.756 1.00 0.00 C ATOM 448 O ASN A 26 -9.348 -6.676 -0.714 1.00 0.00 O ATOM 449 CB ASN A 26 -8.654 -9.112 1.338 1.00 0.00 C ATOM 450 CG ASN A 26 -7.735 -10.143 1.966 1.00 0.00 C ATOM 451 OD1 ASN A 26 -7.926 -11.347 1.796 1.00 0.00 O ATOM 452 ND2 ASN A 26 -6.729 -9.673 2.696 1.00 0.00 N ATOM 0 H ASN A 26 -7.150 -6.868 0.170 1.00 0.00 H new ATOM 0 HA ASN A 26 -7.955 -9.566 -0.647 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -8.708 -8.237 1.986 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -9.662 -9.522 1.272 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -6.077 -10.319 3.142 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -6.608 -8.667 2.810 1.00 0.00 H new ATOM 459 N LYS A 27 -10.223 -8.654 -1.392 1.00 0.00 N ATOM 460 CA LYS A 27 -11.361 -8.060 -2.101 1.00 0.00 C ATOM 461 C LYS A 27 -12.628 -8.100 -1.243 1.00 0.00 C ATOM 462 O LYS A 27 -13.390 -7.129 -1.212 1.00 0.00 O ATOM 463 CB LYS A 27 -11.607 -8.784 -3.430 1.00 0.00 C ATOM 464 CG LYS A 27 -10.590 -8.446 -4.511 1.00 0.00 C ATOM 465 CD LYS A 27 -10.903 -9.167 -5.814 1.00 0.00 C ATOM 466 CE LYS A 27 -9.913 -8.802 -6.913 1.00 0.00 C ATOM 467 NZ LYS A 27 -8.577 -9.426 -6.697 1.00 0.00 N1+ ATOM 0 H LYS A 27 -10.194 -9.673 -1.430 1.00 0.00 H new ATOM 0 HA LYS A 27 -11.116 -7.018 -2.305 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -11.593 -9.860 -3.255 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -12.604 -8.532 -3.791 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -10.583 -7.370 -4.682 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -9.591 -8.722 -4.172 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -10.881 -10.244 -5.648 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -11.913 -8.914 -6.136 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -10.309 -9.121 -7.877 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -9.803 -7.718 -6.956 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -7.936 -9.150 -7.468 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -8.185 -9.103 -5.789 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -8.676 -10.461 -6.682 1.00 0.00 H new ATOM 481 N LYS A 28 -12.841 -9.227 -0.551 1.00 0.00 N ATOM 482 CA LYS A 28 -14.010 -9.405 0.314 1.00 0.00 C ATOM 483 C LYS A 28 -13.583 -9.687 1.754 1.00 0.00 C ATOM 484 O LYS A 28 -12.946 -10.703 2.043 1.00 0.00 O ATOM 485 CB LYS A 28 -14.901 -10.540 -0.209 1.00 0.00 C ATOM 486 CG LYS A 28 -15.694 -10.175 -1.455 1.00 0.00 C ATOM 487 CD LYS A 28 -16.576 -11.328 -1.910 1.00 0.00 C ATOM 488 CE LYS A 28 -17.383 -10.957 -3.143 1.00 0.00 C ATOM 489 NZ LYS A 28 -18.256 -12.077 -3.593 1.00 0.00 N1+ ATOM 0 H LYS A 28 -12.214 -10.031 -0.575 1.00 0.00 H new ATOM 0 HA LYS A 28 -14.584 -8.478 0.301 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -14.278 -11.407 -0.428 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -15.595 -10.836 0.578 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -16.312 -9.301 -1.251 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -15.009 -9.901 -2.257 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -15.956 -12.198 -2.127 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -17.252 -11.611 -1.103 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -17.997 -10.083 -2.926 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -16.705 -10.678 -3.950 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -18.790 -11.784 -4.436 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -17.669 -12.903 -3.825 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -18.920 -12.327 -2.833 1.00 0.00 H new HETATM 503 N NH2 A 29 -13.925 -8.776 2.656 1.00 0.00 N TER 506 NH2 A 29 HETATM 507 ZN ZN A 101 1.800 -0.682 -4.351 1.00 0.00 ZN