USER MOD reduce.3.24.130724 H: found=0, std=0, add=255, 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 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 Set 1.1: A 15 B3D OE1 : rot -108:sc= 1.18 USER MOD Set 1.2: A 18 SER OG : rot 38:sc= 0.0396! USER MOD Single : A 1 LYS N :NH3+ -175:sc= 0 (180deg=-0.0167) 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 75:sc= -0.851 USER MOD Single : A 16 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 23 THR OG1 : rot 65:sc= 1.2 USER MOD Single : A 26 ASN : amide:sc= -2.33 K(o=-2.3,f=-8!) 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 8.664 1.695 5.984 1.00 0.00 N ATOM 2 CA LYS A 1 7.240 2.046 6.242 1.00 0.00 C ATOM 3 C LYS A 1 6.678 2.929 5.127 1.00 0.00 C ATOM 4 O LYS A 1 5.564 2.700 4.652 1.00 0.00 O ATOM 5 CB LYS A 1 7.102 2.756 7.596 1.00 0.00 C ATOM 6 CG LYS A 1 7.286 1.838 8.795 1.00 0.00 C ATOM 7 CD LYS A 1 7.139 2.596 10.105 1.00 0.00 C ATOM 8 CE LYS A 1 7.328 1.680 11.302 1.00 0.00 C ATOM 9 NZ LYS A 1 7.185 2.413 12.591 1.00 0.00 N1+ ATOM 0 H1 LYS A 1 8.994 1.028 6.710 1.00 0.00 H new ATOM 0 H2 LYS A 1 8.749 1.255 5.046 1.00 0.00 H new ATOM 0 H3 LYS A 1 9.245 2.557 6.016 1.00 0.00 H new ATOM 0 HA LYS A 1 6.666 1.120 6.265 1.00 0.00 H new ATOM 0 HB2 LYS A 1 7.836 3.560 7.650 1.00 0.00 H new ATOM 0 HB3 LYS A 1 6.117 3.220 7.653 1.00 0.00 H new ATOM 0 HG2 LYS A 1 6.552 1.033 8.755 1.00 0.00 H new ATOM 0 HG3 LYS A 1 8.271 1.373 8.751 1.00 0.00 H new ATOM 0 HD2 LYS A 1 7.871 3.403 10.144 1.00 0.00 H new ATOM 0 HD3 LYS A 1 6.153 3.058 10.151 1.00 0.00 H new ATOM 0 HE2 LYS A 1 6.597 0.873 11.260 1.00 0.00 H new ATOM 0 HE3 LYS A 1 8.315 1.219 11.254 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 7.321 1.753 13.383 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 7.899 3.167 12.643 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 6.235 2.832 12.649 1.00 0.00 H new ATOM 25 N TYR A 2 7.469 3.932 4.707 1.00 0.00 N ATOM 26 CA TYR A 2 7.073 4.867 3.645 1.00 0.00 C ATOM 27 C TYR A 2 7.225 4.228 2.251 1.00 0.00 C ATOM 28 O TYR A 2 8.089 3.362 2.085 1.00 0.00 O ATOM 29 CB TYR A 2 7.922 6.141 3.726 1.00 0.00 C ATOM 30 CG TYR A 2 7.581 7.030 4.903 1.00 0.00 C ATOM 31 CD1 TYR A 2 6.620 8.027 4.789 1.00 0.00 C ATOM 32 CD2 TYR A 2 8.222 6.874 6.125 1.00 0.00 C ATOM 33 CE1 TYR A 2 6.306 8.841 5.861 1.00 0.00 C ATOM 34 CE2 TYR A 2 7.913 7.684 7.202 1.00 0.00 C ATOM 35 CZ TYR A 2 6.956 8.666 7.064 1.00 0.00 C ATOM 36 OH TYR A 2 6.645 9.475 8.133 1.00 0.00 O ATOM 0 H TYR A 2 8.395 4.115 5.093 1.00 0.00 H new ATOM 0 HA TYR A 2 6.022 5.118 3.792 1.00 0.00 H new ATOM 0 HB2 TYR A 2 8.974 5.862 3.786 1.00 0.00 H new ATOM 0 HB3 TYR A 2 7.796 6.710 2.805 1.00 0.00 H new ATOM 0 HD1 TYR A 2 6.110 8.168 3.847 1.00 0.00 H new ATOM 0 HD2 TYR A 2 8.974 6.107 6.236 1.00 0.00 H new ATOM 0 HE1 TYR A 2 5.555 9.610 5.757 1.00 0.00 H new ATOM 0 HE2 TYR A 2 8.419 7.548 8.146 1.00 0.00 H new ATOM 0 HH TYR A 2 7.192 9.221 8.906 1.00 0.00 H new HETATM 46 N MAA A 3 6.378 4.622 1.219 1.00 0.00 N HETATM 47 CM MAA A 3 5.307 5.624 1.466 1.00 0.00 C HETATM 48 CA MAA A 3 6.466 4.053 -0.163 1.00 0.00 C HETATM 49 CB MAA A 3 7.877 4.112 -0.715 1.00 0.00 C HETATM 50 C MAA A 3 6.049 2.602 -0.209 1.00 0.00 C HETATM 51 O MAA A 3 6.212 1.851 0.752 1.00 0.00 O HETATM 0 HM3 MAA A 3 5.449 6.479 0.805 1.00 0.00 H new HETATM 0 HM2 MAA A 3 4.334 5.172 1.272 1.00 0.00 H new HETATM 0 HM1 MAA A 3 5.352 5.956 2.503 1.00 0.00 H new HETATM 0 HB3 MAA A 3 8.210 5.149 -0.753 1.00 0.00 H new HETATM 0 HB2 MAA A 3 8.544 3.541 -0.070 1.00 0.00 H new HETATM 0 HB1 MAA A 3 7.893 3.688 -1.719 1.00 0.00 H new HETATM 0 HA MAA A 3 5.792 4.666 -0.761 1.00 0.00 H new ATOM 59 N CYS A 4 5.585 2.226 -1.384 1.00 0.00 N ATOM 60 CA CYS A 4 5.122 0.890 -1.682 1.00 0.00 C ATOM 61 C CYS A 4 6.250 -0.108 -1.865 1.00 0.00 C ATOM 62 O CYS A 4 7.319 0.214 -2.389 1.00 0.00 O ATOM 63 CB CYS A 4 4.270 0.979 -2.904 1.00 0.00 C ATOM 64 SG CYS A 4 3.952 -0.586 -3.684 1.00 0.00 S ATOM 0 H CYS A 4 5.519 2.862 -2.179 1.00 0.00 H new ATOM 0 HA CYS A 4 4.552 0.512 -0.833 1.00 0.00 H new ATOM 0 HB2 CYS A 4 3.319 1.440 -2.638 1.00 0.00 H new ATOM 0 HB3 CYS A 4 4.754 1.640 -3.624 1.00 0.00 H new ATOM 69 N PRO A 5 5.983 -1.349 -1.414 1.00 0.00 N ATOM 70 CA PRO A 5 6.942 -2.454 -1.459 1.00 0.00 C ATOM 71 C PRO A 5 6.959 -3.284 -2.753 1.00 0.00 C ATOM 72 O PRO A 5 7.961 -3.946 -3.038 1.00 0.00 O ATOM 73 CB PRO A 5 6.416 -3.281 -0.298 1.00 0.00 C ATOM 74 CG PRO A 5 4.947 -3.215 -0.485 1.00 0.00 C ATOM 75 CD PRO A 5 4.706 -1.775 -0.753 1.00 0.00 C ATOM 0 HA PRO A 5 7.975 -2.110 -1.410 1.00 0.00 H new ATOM 0 HB2 PRO A 5 6.782 -4.307 -0.334 1.00 0.00 H new ATOM 0 HB3 PRO A 5 6.720 -2.867 0.663 1.00 0.00 H new ATOM 0 HG2 PRO A 5 4.618 -3.840 -1.315 1.00 0.00 H new ATOM 0 HG3 PRO A 5 4.412 -3.555 0.402 1.00 0.00 H new ATOM 0 HD2 PRO A 5 3.843 -1.622 -1.401 1.00 0.00 H new ATOM 0 HD3 PRO A 5 4.519 -1.217 0.165 1.00 0.00 H new ATOM 83 N GLU A 6 5.868 -3.249 -3.529 1.00 0.00 N ATOM 84 CA GLU A 6 5.814 -4.074 -4.761 1.00 0.00 C ATOM 85 C GLU A 6 5.410 -3.281 -6.001 1.00 0.00 C ATOM 86 O GLU A 6 5.663 -3.730 -7.124 1.00 0.00 O ATOM 87 CB GLU A 6 4.911 -5.322 -4.620 1.00 0.00 C ATOM 88 CG GLU A 6 4.704 -5.820 -3.194 1.00 0.00 C ATOM 89 CD GLU A 6 4.343 -7.292 -3.137 1.00 0.00 C ATOM 90 OE1 GLU A 6 3.136 -7.609 -3.177 1.00 0.00 O ATOM 91 OE2 GLU A 6 5.268 -8.126 -3.052 1.00 0.00 O1- ATOM 0 H GLU A 6 5.038 -2.686 -3.345 1.00 0.00 H new ATOM 0 HA GLU A 6 6.840 -4.414 -4.899 1.00 0.00 H new ATOM 0 HB2 GLU A 6 3.937 -5.096 -5.053 1.00 0.00 H new ATOM 0 HB3 GLU A 6 5.342 -6.130 -5.210 1.00 0.00 H new ATOM 0 HG2 GLU A 6 5.614 -5.650 -2.618 1.00 0.00 H new ATOM 0 HG3 GLU A 6 3.914 -5.237 -2.721 1.00 0.00 H new ATOM 98 N CYS A 7 4.789 -2.111 -5.811 1.00 0.00 N ATOM 99 CA CYS A 7 4.392 -1.277 -6.956 1.00 0.00 C ATOM 100 C CYS A 7 4.681 0.218 -6.724 1.00 0.00 C ATOM 101 O CYS A 7 4.109 0.826 -5.831 1.00 0.00 O ATOM 102 CB CYS A 7 2.940 -1.496 -7.427 1.00 0.00 C ATOM 103 SG CYS A 7 1.648 -0.530 -6.597 1.00 0.00 S ATOM 0 H CYS A 7 4.554 -1.725 -4.897 1.00 0.00 H new ATOM 0 HA CYS A 7 5.026 -1.620 -7.773 1.00 0.00 H new ATOM 0 HB2 CYS A 7 2.894 -1.277 -8.494 1.00 0.00 H new ATOM 0 HB3 CYS A 7 2.701 -2.553 -7.308 1.00 0.00 H new ATOM 108 N PRO A 8 5.572 0.824 -7.565 1.00 0.00 N ATOM 109 CA PRO A 8 5.987 2.255 -7.495 1.00 0.00 C ATOM 110 C PRO A 8 4.837 3.284 -7.512 1.00 0.00 C ATOM 111 O PRO A 8 4.914 4.317 -8.192 1.00 0.00 O ATOM 112 CB PRO A 8 6.874 2.422 -8.738 1.00 0.00 C ATOM 113 CG PRO A 8 7.377 1.060 -9.036 1.00 0.00 C ATOM 114 CD PRO A 8 6.270 0.126 -8.646 1.00 0.00 C ATOM 0 HA PRO A 8 6.477 2.457 -6.542 1.00 0.00 H new ATOM 0 HB2 PRO A 8 6.306 2.825 -9.577 1.00 0.00 H new ATOM 0 HB3 PRO A 8 7.695 3.113 -8.547 1.00 0.00 H new ATOM 0 HG2 PRO A 8 7.624 0.956 -10.093 1.00 0.00 H new ATOM 0 HG3 PRO A 8 8.286 0.846 -8.474 1.00 0.00 H new ATOM 0 HD2 PRO A 8 5.604 -0.074 -9.485 1.00 0.00 H new ATOM 0 HD3 PRO A 8 6.660 -0.836 -8.312 1.00 0.00 H new ATOM 122 N LYS A 9 3.782 3.000 -6.740 1.00 0.00 N ATOM 123 CA LYS A 9 2.639 3.888 -6.590 1.00 0.00 C ATOM 124 C LYS A 9 2.994 5.123 -5.743 1.00 0.00 C ATOM 125 O LYS A 9 2.526 6.214 -6.064 1.00 0.00 O ATOM 126 CB LYS A 9 1.426 3.095 -6.073 1.00 0.00 C ATOM 127 CG LYS A 9 0.083 3.604 -6.601 1.00 0.00 C ATOM 128 CD LYS A 9 -0.296 2.938 -7.917 1.00 0.00 C ATOM 129 CE LYS A 9 -1.632 3.445 -8.434 1.00 0.00 C ATOM 130 NZ LYS A 9 -2.012 2.799 -9.721 1.00 0.00 N1+ ATOM 0 H LYS A 9 3.703 2.138 -6.200 1.00 0.00 H new ATOM 0 HA LYS A 9 2.356 4.289 -7.563 1.00 0.00 H new ATOM 0 HB2 LYS A 9 1.542 2.048 -6.353 1.00 0.00 H new ATOM 0 HB3 LYS A 9 1.416 3.134 -4.984 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -0.694 3.414 -5.861 1.00 0.00 H new ATOM 0 HG3 LYS A 9 0.133 4.684 -6.741 1.00 0.00 H new ATOM 0 HD2 LYS A 9 0.479 3.130 -8.659 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -0.345 1.858 -7.779 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -2.405 3.254 -7.690 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -1.582 4.525 -8.571 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -2.929 3.172 -10.039 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -1.287 3.002 -10.439 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -2.085 1.771 -9.585 1.00 0.00 H new HETATM 144 N MMO A 10 3.831 4.958 -4.666 1.00 0.00 N HETATM 145 CA MMO A 10 4.330 6.025 -3.776 1.00 0.00 C HETATM 146 C MMO A 10 3.482 7.290 -3.693 1.00 0.00 C HETATM 147 O MMO A 10 3.176 7.930 -4.703 1.00 0.00 O HETATM 148 CB MMO A 10 5.740 6.333 -4.300 1.00 0.00 C HETATM 149 CG MMO A 10 6.815 6.446 -3.240 1.00 0.00 C HETATM 150 CD MMO A 10 8.103 5.792 -3.722 1.00 0.00 C HETATM 151 NE MMO A 10 7.996 4.328 -3.814 1.00 0.00 N HETATM 152 CZ MMO A 10 8.986 3.512 -4.200 1.00 0.00 C HETATM 153 NH2 MMO A 10 8.776 2.203 -4.248 1.00 0.00 N HETATM 154 NH1 MMO A 10 10.181 3.992 -4.540 1.00 0.00 N HETATM 155 CN MMO A 10 4.229 3.608 -4.267 1.00 0.00 C HETATM 0 HH22 MMO A 10 9.526 1.577 -4.541 1.00 0.00 H new HETATM 0 HH21 MMO A 10 7.865 1.823 -3.992 1.00 0.00 H new HETATM 0 HH11 MMO A 10 10.795 3.221 -4.802 1.00 0.00 H new HETATM 0 HCG2 MMO A 10 6.997 7.495 -3.007 1.00 0.00 H new HETATM 0 HCG1 MMO A 10 6.479 5.969 -2.319 1.00 0.00 H new HETATM 0 HCD2 MMO A 10 8.367 6.195 -4.700 1.00 0.00 H new HETATM 0 HCD1 MMO A 10 8.914 6.051 -3.041 1.00 0.00 H new HETATM 0 HCB2 MMO A 10 6.027 5.551 -5.003 1.00 0.00 H new HETATM 0 HCB1 MMO A 10 5.705 7.268 -4.860 1.00 0.00 H new HETATM 0 HE MMO A 10 7.103 3.903 -3.566 1.00 0.00 H new HETATM 0 HC3 MMO A 10 5.317 3.536 -4.261 1.00 0.00 H new HETATM 0 HC2 MMO A 10 3.846 3.396 -3.269 1.00 0.00 H new HETATM 0 HC1 MMO A 10 3.821 2.885 -4.973 1.00 0.00 H new HETATM 0 HA MMO A 10 4.302 5.669 -2.746 1.00 0.00 H new ATOM 171 N PHE A 11 3.158 7.665 -2.457 1.00 0.00 N ATOM 172 CA PHE A 11 2.261 8.778 -2.196 1.00 0.00 C ATOM 173 C PHE A 11 2.877 9.764 -1.207 1.00 0.00 C ATOM 174 O PHE A 11 3.523 10.730 -1.622 1.00 0.00 O ATOM 175 CB PHE A 11 0.914 8.180 -1.691 1.00 0.00 C ATOM 176 CG PHE A 11 0.821 6.686 -1.960 1.00 0.00 C ATOM 177 CD1 PHE A 11 0.732 6.218 -3.264 1.00 0.00 C ATOM 178 CD2 PHE A 11 0.906 5.751 -0.933 1.00 0.00 C ATOM 179 CE1 PHE A 11 0.724 4.881 -3.538 1.00 0.00 C ATOM 180 CE2 PHE A 11 0.879 4.404 -1.215 1.00 0.00 C ATOM 181 CZ PHE A 11 0.787 3.972 -2.531 1.00 0.00 C ATOM 0 H PHE A 11 3.510 7.206 -1.616 1.00 0.00 H new ATOM 0 HA PHE A 11 2.082 9.355 -3.103 1.00 0.00 H new ATOM 0 HB2 PHE A 11 0.814 8.363 -0.621 1.00 0.00 H new ATOM 0 HB3 PHE A 11 0.084 8.690 -2.181 1.00 0.00 H new ATOM 0 HD1 PHE A 11 0.668 6.926 -4.077 1.00 0.00 H new ATOM 0 HD2 PHE A 11 0.994 6.084 0.091 1.00 0.00 H new ATOM 0 HE1 PHE A 11 0.667 4.544 -4.562 1.00 0.00 H new ATOM 0 HE2 PHE A 11 0.929 3.683 -0.412 1.00 0.00 H new ATOM 0 HZ PHE A 11 0.766 2.915 -2.754 1.00 0.00 H new HETATM 191 N NLE A 12 2.687 9.508 0.099 1.00 0.00 N HETATM 192 CA NLE A 12 3.210 10.365 1.171 1.00 0.00 C HETATM 193 C NLE A 12 2.807 9.812 2.540 1.00 0.00 C HETATM 194 O NLE A 12 3.208 10.355 3.576 1.00 0.00 O HETATM 195 CB NLE A 12 2.685 11.810 1.018 1.00 0.00 C HETATM 196 CG NLE A 12 3.673 12.900 1.437 1.00 0.00 C HETATM 197 CD NLE A 12 3.522 13.271 2.907 1.00 0.00 C HETATM 198 CE NLE A 12 4.528 14.336 3.283 1.00 0.00 C HETATM 0 HG3 NLE A 12 4.691 12.557 1.252 1.00 0.00 H new HETATM 0 HG2 NLE A 12 3.518 13.786 0.821 1.00 0.00 H new HETATM 0 HE3 NLE A 12 5.537 13.960 3.112 1.00 0.00 H new HETATM 0 HE2 NLE A 12 4.363 15.224 2.673 1.00 0.00 H new HETATM 0 HE1 NLE A 12 4.410 14.593 4.336 1.00 0.00 H new HETATM 0 HD3 NLE A 12 2.511 13.632 3.096 1.00 0.00 H new HETATM 0 HD2 NLE A 12 3.667 12.388 3.529 1.00 0.00 H new HETATM 0 HB3 NLE A 12 2.407 11.972 -0.023 1.00 0.00 H new HETATM 0 HB2 NLE A 12 1.776 11.916 1.610 1.00 0.00 H new HETATM 0 HA NLE A 12 4.297 10.376 1.097 1.00 0.00 H new HETATM 0 H NLE A 12 2.140 8.678 0.330 1.00 0.00 H new ATOM 210 N ARG A 13 2.033 8.716 2.544 1.00 0.00 N ATOM 211 CA ARG A 13 1.573 8.120 3.791 1.00 0.00 C ATOM 212 C ARG A 13 1.941 6.653 3.848 1.00 0.00 C ATOM 213 O ARG A 13 1.808 5.931 2.855 1.00 0.00 O ATOM 214 CB ARG A 13 0.063 8.296 3.945 1.00 0.00 C ATOM 215 CG ARG A 13 -0.346 9.679 4.425 1.00 0.00 C ATOM 216 CD ARG A 13 -1.845 9.765 4.656 1.00 0.00 C ATOM 217 NE ARG A 13 -2.258 11.103 5.095 1.00 0.00 N ATOM 218 CZ ARG A 13 -3.531 11.511 5.208 1.00 0.00 C ATOM 219 NH1 ARG A 13 -4.544 10.696 4.918 1.00 0.00 N1+ ATOM 220 NH2 ARG A 13 -3.789 12.746 5.616 1.00 0.00 N ATOM 0 H ARG A 13 1.719 8.234 1.702 1.00 0.00 H new ATOM 0 HA ARG A 13 2.067 8.632 4.617 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -0.416 8.097 2.986 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -0.311 7.552 4.648 1.00 0.00 H new ATOM 0 HG2 ARG A 13 0.180 9.915 5.350 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -0.046 10.425 3.689 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -2.369 9.508 3.735 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -2.139 9.031 5.406 1.00 0.00 H new ATOM 0 HE ARG A 13 -1.524 11.771 5.331 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -4.358 9.743 4.604 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -5.505 11.024 5.010 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -3.022 13.379 5.842 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -4.755 13.063 5.704 1.00 0.00 H new ATOM 234 N SER A 14 2.404 6.222 5.020 1.00 0.00 N ATOM 235 CA SER A 14 2.807 4.837 5.229 1.00 0.00 C ATOM 236 C SER A 14 1.642 3.995 5.748 1.00 0.00 C ATOM 237 O SER A 14 1.478 2.844 5.337 1.00 0.00 O ATOM 238 CB SER A 14 3.980 4.765 6.208 1.00 0.00 C ATOM 239 OG SER A 14 5.042 5.610 5.799 1.00 0.00 O ATOM 0 H SER A 14 2.509 6.817 5.842 1.00 0.00 H new ATOM 0 HA SER A 14 3.120 4.432 4.267 1.00 0.00 H new ATOM 0 HB2 SER A 14 3.644 5.055 7.204 1.00 0.00 H new ATOM 0 HB3 SER A 14 4.336 3.737 6.278 1.00 0.00 H new ATOM 0 HG SER A 14 4.811 6.543 5.991 1.00 0.00 H new HETATM 245 OE1 B3D A 15 0.832 1.807 9.547 1.00 0.00 O HETATM 246 CD B3D A 15 1.037 2.988 9.196 1.00 0.00 C HETATM 247 OE2 B3D A 15 2.170 3.513 9.193 1.00 0.00 O HETATM 248 CG B3D A 15 -0.149 3.827 8.750 1.00 0.00 C HETATM 249 CB B3D A 15 -0.293 3.894 7.214 1.00 0.00 C HETATM 250 N B3D A 15 0.846 4.575 6.657 1.00 0.00 N HETATM 251 CA B3D A 15 -1.592 4.654 6.920 1.00 0.00 C HETATM 252 C B3D A 15 -2.210 4.294 5.597 1.00 0.00 C HETATM 253 O B3D A 15 -2.731 3.180 5.412 1.00 0.00 O HETATM 0 HG3 B3D A 15 -0.042 4.837 9.144 1.00 0.00 H new HETATM 0 HG2 B3D A 15 -1.062 3.413 9.178 1.00 0.00 H new HETATM 0 HE1 B3D A 15 0.621 1.264 8.759 1.00 0.00 H new HETATM 0 HB B3D A 15 -0.333 2.900 6.767 1.00 0.00 H new HETATM 0 HA2 B3D A 15 -2.310 4.452 7.715 1.00 0.00 H new HETATM 0 HA1 B3D A 15 -1.389 5.725 6.938 1.00 0.00 H new ATOM 260 N HIS A 16 -2.118 5.248 4.653 1.00 0.00 N ATOM 261 CA HIS A 16 -2.662 5.092 3.296 1.00 0.00 C ATOM 262 C HIS A 16 -2.038 3.894 2.576 1.00 0.00 C ATOM 263 O HIS A 16 -2.735 3.192 1.848 1.00 0.00 O ATOM 264 CB HIS A 16 -2.442 6.372 2.482 1.00 0.00 C ATOM 265 CG HIS A 16 -3.446 6.578 1.387 1.00 0.00 C ATOM 266 ND1 HIS A 16 -4.515 7.443 1.497 1.00 0.00 N ATOM 267 CD2 HIS A 16 -3.537 6.025 0.154 1.00 0.00 C ATOM 268 CE1 HIS A 16 -5.219 7.414 0.380 1.00 0.00 C ATOM 269 NE2 HIS A 16 -4.648 6.563 -0.451 1.00 0.00 N ATOM 0 H HIS A 16 -1.664 6.148 4.811 1.00 0.00 H new ATOM 0 HA HIS A 16 -3.732 4.908 3.387 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -2.473 7.229 3.155 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -1.444 6.346 2.045 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -2.863 5.298 -0.274 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -6.111 7.989 0.181 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -4.978 6.340 -1.390 1.00 0.00 H new ATOM 278 N LEU A 17 -0.721 3.684 2.766 1.00 0.00 N ATOM 279 CA LEU A 17 -0.027 2.550 2.165 1.00 0.00 C ATOM 280 C LEU A 17 -0.329 1.246 2.902 1.00 0.00 C ATOM 281 O LEU A 17 -0.405 0.205 2.271 1.00 0.00 O ATOM 282 CB LEU A 17 1.498 2.751 2.113 1.00 0.00 C ATOM 283 CG LEU A 17 2.300 1.524 1.617 1.00 0.00 C ATOM 284 CD1 LEU A 17 2.224 1.362 0.101 1.00 0.00 C ATOM 285 CD2 LEU A 17 3.733 1.603 2.077 1.00 0.00 C ATOM 0 H LEU A 17 -0.125 4.289 3.331 1.00 0.00 H new ATOM 0 HA LEU A 17 -0.404 2.485 1.144 1.00 0.00 H new ATOM 0 HB2 LEU A 17 1.716 3.597 1.461 1.00 0.00 H new ATOM 0 HB3 LEU A 17 1.849 3.017 3.110 1.00 0.00 H new ATOM 0 HG LEU A 17 1.841 0.638 2.057 1.00 0.00 H new ATOM 0 HD11 LEU A 17 2.802 0.488 -0.201 1.00 0.00 H new ATOM 0 HD12 LEU A 17 1.184 1.231 -0.199 1.00 0.00 H new ATOM 0 HD13 LEU A 17 2.632 2.251 -0.381 1.00 0.00 H new ATOM 0 HD21 LEU A 17 4.279 0.731 1.718 1.00 0.00 H new ATOM 0 HD22 LEU A 17 4.193 2.508 1.680 1.00 0.00 H new ATOM 0 HD23 LEU A 17 3.765 1.627 3.166 1.00 0.00 H new ATOM 297 N SER A 18 -0.443 1.298 4.239 1.00 0.00 N ATOM 298 CA SER A 18 -0.752 0.101 5.038 1.00 0.00 C ATOM 299 C SER A 18 -2.037 -0.556 4.535 1.00 0.00 C ATOM 300 O SER A 18 -2.036 -1.739 4.187 1.00 0.00 O ATOM 301 CB SER A 18 -0.873 0.440 6.527 1.00 0.00 C ATOM 302 OG SER A 18 0.346 0.956 7.031 1.00 0.00 O ATOM 0 H SER A 18 -0.327 2.151 4.787 1.00 0.00 H new ATOM 0 HA SER A 18 0.073 -0.602 4.922 1.00 0.00 H new ATOM 0 HB2 SER A 18 -1.669 1.170 6.674 1.00 0.00 H new ATOM 0 HB3 SER A 18 -1.152 -0.453 7.085 1.00 0.00 H new ATOM 0 HG SER A 18 0.764 1.529 6.354 1.00 0.00 H new HETATM 308 N B3K A 19 -3.114 0.234 4.459 1.00 0.00 N HETATM 309 CB B3K A 19 -4.371 -0.263 3.968 1.00 0.00 C HETATM 310 CG B3K A 19 -5.456 -0.081 5.051 1.00 0.00 C HETATM 311 CD B3K A 19 -5.265 -0.970 6.275 1.00 0.00 C HETATM 312 CE B3K A 19 -6.355 -0.736 7.308 1.00 0.00 C HETATM 313 CF B3K A 19 -6.161 -1.618 8.532 1.00 0.00 C HETATM 314 NZ B3K A 19 -7.225 -1.397 9.549 1.00 0.00 N HETATM 315 CA B3K A 19 -4.822 0.531 2.739 1.00 0.00 C HETATM 316 C B3K A 19 -4.259 0.027 1.433 1.00 0.00 C HETATM 317 O B3K A 19 -4.698 -1.002 0.896 1.00 0.00 O HETATM 0 HNZ2 B3K A 19 -7.215 -1.926 10.421 1.00 0.00 H new HETATM 0 HNZ1 B3K A 19 -7.965 -0.717 9.374 1.00 0.00 H new HETATM 0 HG3 B3K A 19 -5.466 0.961 5.370 1.00 0.00 H new HETATM 0 HG2 B3K A 19 -6.432 -0.289 4.612 1.00 0.00 H new HETATM 0 HF2 B3K A 19 -6.160 -2.665 8.229 1.00 0.00 H new HETATM 0 HF1 B3K A 19 -5.187 -1.414 8.976 1.00 0.00 H new HETATM 0 HE3 B3K A 19 -6.354 0.312 7.609 1.00 0.00 H new HETATM 0 HE2 B3K A 19 -7.329 -0.938 6.863 1.00 0.00 H new HETATM 0 HD3 B3K A 19 -5.269 -2.017 5.970 1.00 0.00 H new HETATM 0 HD2 B3K A 19 -4.290 -0.772 6.721 1.00 0.00 H new HETATM 0 HB B3K A 19 -4.239 -1.314 3.711 1.00 0.00 H new HETATM 0 HA2 B3K A 19 -5.910 0.507 2.685 1.00 0.00 H new HETATM 0 HA1 B3K A 19 -4.532 1.574 2.868 1.00 0.00 H new ATOM 333 N HIS A 20 -3.214 0.727 0.951 1.00 0.00 N ATOM 334 CA HIS A 20 -2.565 0.443 -0.322 1.00 0.00 C ATOM 335 C HIS A 20 -2.078 -1.009 -0.457 1.00 0.00 C ATOM 336 O HIS A 20 -2.218 -1.636 -1.508 1.00 0.00 O ATOM 337 CB HIS A 20 -1.392 1.372 -0.494 1.00 0.00 C ATOM 338 CG HIS A 20 -0.720 1.148 -1.784 1.00 0.00 C ATOM 339 ND1 HIS A 20 -1.144 1.690 -2.970 1.00 0.00 N ATOM 340 CD2 HIS A 20 0.296 0.322 -2.077 1.00 0.00 C ATOM 341 CE1 HIS A 20 -0.389 1.169 -3.932 1.00 0.00 C ATOM 342 NE2 HIS A 20 0.505 0.347 -3.430 1.00 0.00 N ATOM 0 H HIS A 20 -2.799 1.514 1.450 1.00 0.00 H new ATOM 0 HA HIS A 20 -3.315 0.596 -1.098 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -1.732 2.406 -0.433 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -0.683 1.221 0.320 1.00 0.00 H new ATOM 0 HD1 HIS A 20 -1.898 2.366 -3.091 1.00 0.00 H new ATOM 0 HD2 HIS A 20 0.856 -0.265 -1.364 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -0.496 1.391 -4.984 1.00 0.00 H new ATOM 350 N ILE A 21 -1.453 -1.505 0.590 1.00 0.00 N ATOM 351 CA ILE A 21 -0.905 -2.838 0.583 1.00 0.00 C ATOM 352 C ILE A 21 -1.871 -3.857 1.177 1.00 0.00 C ATOM 353 O ILE A 21 -1.804 -5.035 0.844 1.00 0.00 O ATOM 354 CB ILE A 21 0.504 -2.881 1.233 1.00 0.00 C ATOM 355 CG1 ILE A 21 0.496 -2.631 2.753 1.00 0.00 C ATOM 356 CG2 ILE A 21 1.397 -1.904 0.546 1.00 0.00 C ATOM 357 CD1 ILE A 21 0.515 -3.896 3.585 1.00 0.00 C ATOM 0 H ILE A 21 -1.313 -0.997 1.463 1.00 0.00 H new ATOM 0 HA ILE A 21 -0.769 -3.131 -0.458 1.00 0.00 H new ATOM 0 HB ILE A 21 0.881 -3.896 1.104 1.00 0.00 H new ATOM 0 HG12 ILE A 21 1.362 -2.023 3.015 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -0.391 -2.052 3.011 1.00 0.00 H new ATOM 0 HG21 ILE A 21 2.387 -1.933 1.001 1.00 0.00 H new ATOM 0 HG22 ILE A 21 1.476 -2.163 -0.510 1.00 0.00 H new ATOM 0 HG23 ILE A 21 0.982 -0.901 0.644 1.00 0.00 H new ATOM 0 HD11 ILE A 21 0.508 -3.636 4.643 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -0.364 -4.497 3.353 1.00 0.00 H new ATOM 0 HD13 ILE A 21 1.415 -4.467 3.358 1.00 0.00 H new HETATM 369 N B3K A 22 -2.754 -3.393 2.059 1.00 0.00 N HETATM 370 CB B3K A 22 -3.761 -4.235 2.619 1.00 0.00 C HETATM 371 CG B3K A 22 -3.789 -4.049 4.149 1.00 0.00 C HETATM 372 CD B3K A 22 -3.318 -5.273 4.918 1.00 0.00 C HETATM 373 CE B3K A 22 -3.333 -5.027 6.418 1.00 0.00 C HETATM 374 CF B3K A 22 -2.846 -6.245 7.186 1.00 0.00 C HETATM 375 NZ B3K A 22 -2.842 -6.011 8.657 1.00 0.00 N HETATM 376 CA B3K A 22 -5.144 -3.831 2.079 1.00 0.00 C HETATM 377 C B3K A 22 -5.346 -4.052 0.589 1.00 0.00 C HETATM 378 O B3K A 22 -6.235 -4.821 0.201 1.00 0.00 O HETATM 0 HNZ2 B3K A 22 -2.536 -6.750 9.290 1.00 0.00 H new HETATM 0 HNZ1 B3K A 22 -3.145 -5.112 9.031 1.00 0.00 H new HETATM 0 HG3 B3K A 22 -3.161 -3.199 4.415 1.00 0.00 H new HETATM 0 HG2 B3K A 22 -4.805 -3.804 4.459 1.00 0.00 H new HETATM 0 HF2 B3K A 22 -3.485 -7.098 6.956 1.00 0.00 H new HETATM 0 HF1 B3K A 22 -1.839 -6.503 6.857 1.00 0.00 H new HETATM 0 HE3 B3K A 22 -2.702 -4.170 6.654 1.00 0.00 H new HETATM 0 HE2 B3K A 22 -4.344 -4.775 6.737 1.00 0.00 H new HETATM 0 HD3 B3K A 22 -3.959 -6.122 4.681 1.00 0.00 H new HETATM 0 HD2 B3K A 22 -2.309 -5.537 4.601 1.00 0.00 H new HETATM 0 HB B3K A 22 -3.537 -5.268 2.354 1.00 0.00 H new HETATM 0 HA2 B3K A 22 -5.906 -4.392 2.620 1.00 0.00 H new HETATM 0 HA1 B3K A 22 -5.309 -2.776 2.299 1.00 0.00 H new HETATM 0 H B3K A 22 -2.192 -2.796 2.666 1.00 0.00 H new ATOM 394 N THR A 23 -4.512 -3.404 -0.262 1.00 0.00 N ATOM 395 CA THR A 23 -4.662 -3.533 -1.718 1.00 0.00 C ATOM 396 C THR A 23 -3.682 -4.547 -2.286 1.00 0.00 C ATOM 397 O THR A 23 -4.073 -5.389 -3.101 1.00 0.00 O ATOM 398 CB THR A 23 -4.532 -2.168 -2.460 1.00 0.00 C ATOM 399 OG1 THR A 23 -5.184 -1.137 -1.710 1.00 0.00 O ATOM 400 CG2 THR A 23 -5.153 -2.234 -3.846 1.00 0.00 C ATOM 0 H THR A 23 -3.745 -2.800 0.035 1.00 0.00 H new ATOM 0 HA THR A 23 -5.676 -3.895 -1.891 1.00 0.00 H new ATOM 0 HB THR A 23 -3.470 -1.945 -2.559 1.00 0.00 H new ATOM 0 HG1 THR A 23 -4.721 -1.011 -0.856 1.00 0.00 H new ATOM 0 HG21 THR A 23 -5.047 -1.268 -4.339 1.00 0.00 H new ATOM 0 HG22 THR A 23 -4.647 -2.999 -4.435 1.00 0.00 H new ATOM 0 HG23 THR A 23 -6.211 -2.483 -3.759 1.00 0.00 H new ATOM 408 N HIS A 24 -2.409 -4.470 -1.868 1.00 0.00 N ATOM 409 CA HIS A 24 -1.389 -5.434 -2.326 1.00 0.00 C ATOM 410 C HIS A 24 -1.764 -6.845 -1.954 1.00 0.00 C ATOM 411 O HIS A 24 -1.393 -7.812 -2.626 1.00 0.00 O ATOM 412 CB HIS A 24 -0.023 -5.116 -1.738 1.00 0.00 C ATOM 413 CG HIS A 24 0.773 -4.182 -2.578 1.00 0.00 C ATOM 414 ND1 HIS A 24 1.803 -4.566 -3.423 1.00 0.00 N ATOM 415 CD2 HIS A 24 0.636 -2.853 -2.753 1.00 0.00 C ATOM 416 CE1 HIS A 24 2.213 -3.471 -4.066 1.00 0.00 C ATOM 417 NE2 HIS A 24 1.533 -2.449 -3.705 1.00 0.00 N ATOM 0 H HIS A 24 -2.062 -3.761 -1.222 1.00 0.00 H new ATOM 0 HA HIS A 24 -1.341 -5.348 -3.412 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -0.153 -4.682 -0.747 1.00 0.00 H new ATOM 0 HB3 HIS A 24 0.535 -6.044 -1.609 1.00 0.00 H new ATOM 0 HD1 HIS A 24 2.177 -5.509 -3.533 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -0.062 -2.215 -2.231 1.00 0.00 H new ATOM 0 HE1 HIS A 24 3.011 -3.450 -4.793 1.00 0.00 H new HETATM 425 N B3Q A 25 -2.504 -6.927 -0.870 1.00 0.00 N HETATM 426 CB B3Q A 25 -3.011 -8.191 -0.374 1.00 0.00 C HETATM 427 CG B3Q A 25 -2.949 -8.229 1.167 1.00 0.00 C HETATM 428 CA B3Q A 25 -4.436 -8.357 -0.953 1.00 0.00 C HETATM 429 C B3Q A 25 -5.528 -8.730 0.044 1.00 0.00 C HETATM 430 O B3Q A 25 -5.589 -9.876 0.502 1.00 0.00 O HETATM 435 CD B3Q A 25 -1.583 -8.632 1.731 1.00 0.00 C HETATM 438 CE B3Q A 25 -0.464 -7.655 1.386 1.00 0.00 C HETATM 439 NF2 B3Q A 25 -0.230 -6.679 2.258 1.00 0.00 N HETATM 441 OF1 B3Q A 25 0.186 -7.783 0.348 1.00 0.00 O HETATM 0 HN B3Q A 25 -2.173 -6.218 -0.216 1.00 0.00 H new HETATM 0 HGA B3Q A 25 -3.213 -7.245 1.554 1.00 0.00 H new HETATM 0 HG B3Q A 25 -3.701 -8.928 1.533 1.00 0.00 H new HETATM 0 HB B3Q A 25 -2.404 -9.037 -0.697 1.00 0.00 H new HETATM 0 HAA B3Q A 25 -4.720 -7.423 -1.438 1.00 0.00 H new HETATM 0 HA B3Q A 25 -4.404 -9.122 -1.728 1.00 0.00 H new HETATM 0 H9 B3Q A 25 -1.658 -8.716 2.815 1.00 0.00 H new HETATM 0 H8 B3Q A 25 -1.320 -9.620 1.352 1.00 0.00 H new HETATM 0 H12 B3Q A 25 0.507 -5.998 2.076 1.00 0.00 H new HETATM 0 H11 B3Q A 25 -0.788 -6.611 3.109 1.00 0.00 H new ATOM 445 N ASN A 26 -6.388 -7.758 0.376 1.00 0.00 N ATOM 446 CA ASN A 26 -7.493 -7.982 1.316 1.00 0.00 C ATOM 447 C ASN A 26 -8.777 -8.392 0.586 1.00 0.00 C ATOM 448 O ASN A 26 -9.506 -9.269 1.058 1.00 0.00 O ATOM 449 CB ASN A 26 -7.744 -6.730 2.157 1.00 0.00 C ATOM 450 CG ASN A 26 -7.013 -6.772 3.485 1.00 0.00 C ATOM 451 OD1 ASN A 26 -5.851 -6.382 3.581 1.00 0.00 O ATOM 452 ND2 ASN A 26 -7.696 -7.248 4.520 1.00 0.00 N ATOM 0 H ASN A 26 -6.339 -6.808 0.007 1.00 0.00 H new ATOM 0 HA ASN A 26 -7.203 -8.801 1.975 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -7.426 -5.850 1.598 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -8.814 -6.624 2.337 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -7.258 -7.301 5.440 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -8.659 -7.561 4.395 1.00 0.00 H new ATOM 459 N LYS A 27 -9.041 -7.753 -0.559 1.00 0.00 N ATOM 460 CA LYS A 27 -10.231 -8.049 -1.362 1.00 0.00 C ATOM 461 C LYS A 27 -9.892 -8.967 -2.537 1.00 0.00 C ATOM 462 O LYS A 27 -10.646 -9.896 -2.839 1.00 0.00 O ATOM 463 CB LYS A 27 -10.873 -6.754 -1.874 1.00 0.00 C ATOM 464 CG LYS A 27 -11.629 -5.980 -0.804 1.00 0.00 C ATOM 465 CD LYS A 27 -12.322 -4.758 -1.386 1.00 0.00 C ATOM 466 CE LYS A 27 -13.122 -4.016 -0.327 1.00 0.00 C ATOM 467 NZ LYS A 27 -13.825 -2.831 -0.891 1.00 0.00 N1+ ATOM 0 H LYS A 27 -8.444 -7.025 -0.951 1.00 0.00 H new ATOM 0 HA LYS A 27 -10.944 -8.566 -0.719 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -10.096 -6.114 -2.291 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -11.558 -6.995 -2.687 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -12.368 -6.631 -0.336 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -10.937 -5.669 -0.021 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -11.579 -4.088 -1.818 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -12.984 -5.065 -2.196 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -13.851 -4.693 0.118 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -12.455 -3.696 0.473 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -14.359 -2.353 -0.137 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -13.128 -2.172 -1.293 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -14.480 -3.139 -1.637 1.00 0.00 H new ATOM 481 N LYS A 28 -8.755 -8.697 -3.191 1.00 0.00 N ATOM 482 CA LYS A 28 -8.302 -9.493 -4.335 1.00 0.00 C ATOM 483 C LYS A 28 -6.982 -10.196 -4.018 1.00 0.00 C ATOM 484 O LYS A 28 -5.956 -9.554 -3.789 1.00 0.00 O ATOM 485 CB LYS A 28 -8.148 -8.610 -5.580 1.00 0.00 C ATOM 486 CG LYS A 28 -9.471 -8.191 -6.205 1.00 0.00 C ATOM 487 CD LYS A 28 -9.258 -7.329 -7.440 1.00 0.00 C ATOM 488 CE LYS A 28 -10.577 -6.927 -8.085 1.00 0.00 C ATOM 489 NZ LYS A 28 -11.227 -8.066 -8.797 1.00 0.00 N1+ ATOM 0 H LYS A 28 -8.130 -7.929 -2.944 1.00 0.00 H new ATOM 0 HA LYS A 28 -9.057 -10.253 -4.538 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -7.584 -7.716 -5.312 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -7.560 -9.147 -6.324 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -10.044 -9.078 -6.474 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -10.062 -7.640 -5.473 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -8.700 -6.434 -7.166 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -8.651 -7.874 -8.163 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -11.253 -6.546 -7.319 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -10.402 -6.113 -8.789 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -12.121 -7.746 -9.220 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -10.594 -8.414 -9.546 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -11.419 -8.833 -8.122 1.00 0.00 H new HETATM 503 N NH2 A 29 -7.017 -11.524 -3.995 1.00 0.00 N TER 506 NH2 A 29 HETATM 507 ZN ZN A 101 1.828 -0.713 -4.358 1.00 0.00 ZN