USER MOD reduce.3.24.130724 H: found=0, std=0, add=253, 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 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+ -127:sc= 0.00949 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.000389) 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 -100:sc= 0.373 USER MOD Single : A 15 B3D OE1 : rot 170:sc= -0.121 USER MOD Single : A 16 HIS : no HD1:sc= -0.252 K(o=-0.25,f=-1) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot 56:sc= 0.785 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 7.347 1.629 7.304 1.00 0.00 N ATOM 2 CA LYS A 1 8.191 1.973 6.131 1.00 0.00 C ATOM 3 C LYS A 1 7.451 2.930 5.196 1.00 0.00 C ATOM 4 O LYS A 1 6.218 2.912 5.126 1.00 0.00 O ATOM 5 CB LYS A 1 8.585 0.697 5.377 1.00 0.00 C ATOM 6 CG LYS A 1 9.941 0.779 4.687 1.00 0.00 C ATOM 7 CD LYS A 1 10.277 -0.515 3.960 1.00 0.00 C ATOM 8 CE LYS A 1 11.635 -0.444 3.275 1.00 0.00 C ATOM 9 NZ LYS A 1 11.611 0.427 2.065 1.00 0.00 N1+ ATOM 0 H1 LYS A 1 7.876 1.816 8.179 1.00 0.00 H new ATOM 0 H2 LYS A 1 6.483 2.208 7.292 1.00 0.00 H new ATOM 0 H3 LYS A 1 7.090 0.622 7.263 1.00 0.00 H new ATOM 0 HA LYS A 1 9.094 2.470 6.487 1.00 0.00 H new ATOM 0 HB2 LYS A 1 8.595 -0.138 6.077 1.00 0.00 H new ATOM 0 HB3 LYS A 1 7.822 0.478 4.631 1.00 0.00 H new ATOM 0 HG2 LYS A 1 9.940 1.606 3.977 1.00 0.00 H new ATOM 0 HG3 LYS A 1 10.714 0.994 5.425 1.00 0.00 H new ATOM 0 HD2 LYS A 1 10.271 -1.342 4.670 1.00 0.00 H new ATOM 0 HD3 LYS A 1 9.507 -0.726 3.218 1.00 0.00 H new ATOM 0 HE2 LYS A 1 12.376 -0.065 3.979 1.00 0.00 H new ATOM 0 HE3 LYS A 1 11.950 -1.448 2.991 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 12.552 0.432 1.622 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 10.911 0.061 1.388 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 11.353 1.396 2.340 1.00 0.00 H new ATOM 25 N TYR A 2 8.220 3.757 4.479 1.00 0.00 N ATOM 26 CA TYR A 2 7.661 4.733 3.539 1.00 0.00 C ATOM 27 C TYR A 2 7.600 4.155 2.113 1.00 0.00 C ATOM 28 O TYR A 2 8.452 3.333 1.762 1.00 0.00 O ATOM 29 CB TYR A 2 8.500 6.015 3.546 1.00 0.00 C ATOM 30 CG TYR A 2 8.343 6.840 4.805 1.00 0.00 C ATOM 31 CD1 TYR A 2 7.366 7.824 4.896 1.00 0.00 C ATOM 32 CD2 TYR A 2 9.172 6.636 5.901 1.00 0.00 C ATOM 33 CE1 TYR A 2 7.220 8.580 6.043 1.00 0.00 C ATOM 34 CE2 TYR A 2 9.031 7.387 7.052 1.00 0.00 C ATOM 35 CZ TYR A 2 8.054 8.358 7.118 1.00 0.00 C ATOM 36 OH TYR A 2 7.911 9.108 8.263 1.00 0.00 O ATOM 0 H TYR A 2 9.238 3.769 4.533 1.00 0.00 H new ATOM 0 HA TYR A 2 6.646 4.966 3.859 1.00 0.00 H new ATOM 0 HB2 TYR A 2 9.551 5.751 3.424 1.00 0.00 H new ATOM 0 HB3 TYR A 2 8.222 6.625 2.686 1.00 0.00 H new ATOM 0 HD1 TYR A 2 6.710 8.001 4.056 1.00 0.00 H new ATOM 0 HD2 TYR A 2 9.939 5.878 5.852 1.00 0.00 H new ATOM 0 HE1 TYR A 2 6.456 9.341 6.097 1.00 0.00 H new ATOM 0 HE2 TYR A 2 9.683 7.215 7.896 1.00 0.00 H new ATOM 0 HH TYR A 2 8.576 8.825 8.925 1.00 0.00 H new HETATM 46 N MAA A 3 6.582 4.559 1.257 1.00 0.00 N HETATM 47 CM MAA A 3 5.541 5.509 1.729 1.00 0.00 C HETATM 48 CA MAA A 3 6.446 4.056 -0.144 1.00 0.00 C HETATM 49 CB MAA A 3 7.715 4.235 -0.960 1.00 0.00 C HETATM 50 C MAA A 3 6.090 2.590 -0.197 1.00 0.00 C HETATM 51 O MAA A 3 6.367 1.817 0.723 1.00 0.00 O HETATM 0 HM3 MAA A 3 5.543 6.396 1.095 1.00 0.00 H new HETATM 0 HM2 MAA A 3 4.563 5.031 1.680 1.00 0.00 H new HETATM 0 HM1 MAA A 3 5.752 5.798 2.758 1.00 0.00 H new HETATM 0 HB3 MAA A 3 7.969 5.294 -1.010 1.00 0.00 H new HETATM 0 HB2 MAA A 3 8.531 3.688 -0.488 1.00 0.00 H new HETATM 0 HB1 MAA A 3 7.556 3.852 -1.968 1.00 0.00 H new HETATM 0 HA MAA A 3 5.642 4.658 -0.569 1.00 0.00 H new ATOM 59 N CYS A 4 5.515 2.238 -1.330 1.00 0.00 N ATOM 60 CA CYS A 4 5.068 0.901 -1.639 1.00 0.00 C ATOM 61 C CYS A 4 6.197 -0.100 -1.810 1.00 0.00 C ATOM 62 O CYS A 4 7.276 0.223 -2.314 1.00 0.00 O ATOM 63 CB CYS A 4 4.222 0.995 -2.867 1.00 0.00 C ATOM 64 SG CYS A 4 3.950 -0.565 -3.678 1.00 0.00 S ATOM 0 H CYS A 4 5.342 2.901 -2.085 1.00 0.00 H new ATOM 0 HA CYS A 4 4.497 0.514 -0.795 1.00 0.00 H new ATOM 0 HB2 CYS A 4 3.258 1.427 -2.599 1.00 0.00 H new ATOM 0 HB3 CYS A 4 4.695 1.681 -3.570 1.00 0.00 H new ATOM 69 N PRO A 5 5.917 -1.343 -1.370 1.00 0.00 N ATOM 70 CA PRO A 5 6.873 -2.450 -1.401 1.00 0.00 C ATOM 71 C PRO A 5 6.937 -3.257 -2.704 1.00 0.00 C ATOM 72 O PRO A 5 7.947 -3.921 -2.960 1.00 0.00 O ATOM 73 CB PRO A 5 6.320 -3.294 -0.262 1.00 0.00 C ATOM 74 CG PRO A 5 4.851 -3.209 -0.456 1.00 0.00 C ATOM 75 CD PRO A 5 4.623 -1.767 -0.737 1.00 0.00 C ATOM 0 HA PRO A 5 7.904 -2.107 -1.317 1.00 0.00 H new ATOM 0 HB2 PRO A 5 6.674 -4.324 -0.316 1.00 0.00 H new ATOM 0 HB3 PRO A 5 6.621 -2.904 0.710 1.00 0.00 H new ATOM 0 HG2 PRO A 5 4.518 -3.837 -1.282 1.00 0.00 H new ATOM 0 HG3 PRO A 5 4.309 -3.536 0.431 1.00 0.00 H new ATOM 0 HD2 PRO A 5 3.776 -1.614 -1.406 1.00 0.00 H new ATOM 0 HD3 PRO A 5 4.415 -1.205 0.174 1.00 0.00 H new ATOM 83 N GLU A 6 5.881 -3.204 -3.520 1.00 0.00 N ATOM 84 CA GLU A 6 5.872 -3.998 -4.773 1.00 0.00 C ATOM 85 C GLU A 6 5.509 -3.162 -5.987 1.00 0.00 C ATOM 86 O GLU A 6 5.899 -3.500 -7.110 1.00 0.00 O ATOM 87 CB GLU A 6 4.951 -5.230 -4.691 1.00 0.00 C ATOM 88 CG GLU A 6 5.071 -6.012 -3.396 1.00 0.00 C ATOM 89 CD GLU A 6 6.174 -7.054 -3.433 1.00 0.00 C ATOM 90 OE1 GLU A 6 5.894 -8.202 -3.836 1.00 0.00 O ATOM 91 OE2 GLU A 6 7.318 -6.720 -3.060 1.00 0.00 O1- ATOM 0 H GLU A 6 5.045 -2.644 -3.354 1.00 0.00 H new ATOM 0 HA GLU A 6 6.896 -4.351 -4.894 1.00 0.00 H new ATOM 0 HB2 GLU A 6 3.917 -4.906 -4.812 1.00 0.00 H new ATOM 0 HB3 GLU A 6 5.176 -5.894 -5.525 1.00 0.00 H new ATOM 0 HG2 GLU A 6 5.260 -5.319 -2.576 1.00 0.00 H new ATOM 0 HG3 GLU A 6 4.121 -6.504 -3.185 1.00 0.00 H new ATOM 98 N CYS A 7 4.767 -2.078 -5.769 1.00 0.00 N ATOM 99 CA CYS A 7 4.390 -1.194 -6.885 1.00 0.00 C ATOM 100 C CYS A 7 4.617 0.301 -6.573 1.00 0.00 C ATOM 101 O CYS A 7 3.897 0.878 -5.767 1.00 0.00 O ATOM 102 CB CYS A 7 2.977 -1.439 -7.445 1.00 0.00 C ATOM 103 SG CYS A 7 1.587 -0.665 -6.575 1.00 0.00 S ATOM 0 H CYS A 7 4.419 -1.790 -4.855 1.00 0.00 H new ATOM 0 HA CYS A 7 5.079 -1.473 -7.682 1.00 0.00 H new ATOM 0 HB2 CYS A 7 2.960 -1.095 -8.479 1.00 0.00 H new ATOM 0 HB3 CYS A 7 2.805 -2.515 -7.464 1.00 0.00 H new ATOM 108 N PRO A 8 5.609 0.949 -7.258 1.00 0.00 N ATOM 109 CA PRO A 8 5.994 2.378 -7.072 1.00 0.00 C ATOM 110 C PRO A 8 4.848 3.402 -7.199 1.00 0.00 C ATOM 111 O PRO A 8 4.988 4.443 -7.856 1.00 0.00 O ATOM 112 CB PRO A 8 7.039 2.608 -8.173 1.00 0.00 C ATOM 113 CG PRO A 8 7.587 1.264 -8.469 1.00 0.00 C ATOM 114 CD PRO A 8 6.443 0.314 -8.281 1.00 0.00 C ATOM 0 HA PRO A 8 6.347 2.537 -6.053 1.00 0.00 H new ATOM 0 HB2 PRO A 8 6.587 3.054 -9.059 1.00 0.00 H new ATOM 0 HB3 PRO A 8 7.822 3.288 -7.838 1.00 0.00 H new ATOM 0 HG2 PRO A 8 7.975 1.214 -9.486 1.00 0.00 H new ATOM 0 HG3 PRO A 8 8.413 1.021 -7.800 1.00 0.00 H new ATOM 0 HD2 PRO A 8 5.891 0.167 -9.209 1.00 0.00 H new ATOM 0 HD3 PRO A 8 6.790 -0.668 -7.958 1.00 0.00 H new ATOM 122 N LYS A 9 3.722 3.103 -6.545 1.00 0.00 N ATOM 123 CA LYS A 9 2.565 3.987 -6.505 1.00 0.00 C ATOM 124 C LYS A 9 2.838 5.241 -5.648 1.00 0.00 C ATOM 125 O LYS A 9 2.404 6.329 -6.026 1.00 0.00 O ATOM 126 CB LYS A 9 1.319 3.186 -6.086 1.00 0.00 C ATOM 127 CG LYS A 9 0.003 3.710 -6.669 1.00 0.00 C ATOM 128 CD LYS A 9 -0.245 3.182 -8.077 1.00 0.00 C ATOM 129 CE LYS A 9 -1.551 3.709 -8.648 1.00 0.00 C ATOM 130 NZ LYS A 9 -1.802 3.199 -10.024 1.00 0.00 N1+ ATOM 0 H LYS A 9 3.592 2.234 -6.027 1.00 0.00 H new ATOM 0 HA LYS A 9 2.363 4.379 -7.502 1.00 0.00 H new ATOM 0 HB2 LYS A 9 1.450 2.148 -6.392 1.00 0.00 H new ATOM 0 HB3 LYS A 9 1.248 3.191 -4.998 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -0.823 3.418 -6.021 1.00 0.00 H new ATOM 0 HG3 LYS A 9 0.023 4.800 -6.688 1.00 0.00 H new ATOM 0 HD2 LYS A 9 0.581 3.473 -8.726 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -0.268 2.092 -8.059 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -2.375 3.418 -7.997 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -1.527 4.799 -8.664 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -2.702 3.582 -10.377 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -1.029 3.498 -10.652 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -1.851 2.160 -10.006 1.00 0.00 H new HETATM 144 N MMO A 10 3.573 5.100 -4.498 1.00 0.00 N HETATM 145 CA MMO A 10 3.994 6.185 -3.593 1.00 0.00 C HETATM 146 C MMO A 10 3.042 7.376 -3.453 1.00 0.00 C HETATM 147 O MMO A 10 2.680 8.041 -4.426 1.00 0.00 O HETATM 148 CB MMO A 10 5.386 6.611 -4.101 1.00 0.00 C HETATM 149 CG MMO A 10 6.305 7.192 -3.033 1.00 0.00 C HETATM 150 CD MMO A 10 7.770 6.967 -3.383 1.00 0.00 C HETATM 151 NE MMO A 10 8.230 7.855 -4.461 1.00 0.00 N HETATM 152 CZ MMO A 10 9.469 7.859 -4.970 1.00 0.00 C HETATM 153 NH2 MMO A 10 9.774 8.705 -5.944 1.00 0.00 N HETATM 154 NH1 MMO A 10 10.404 7.025 -4.515 1.00 0.00 N HETATM 155 CN MMO A 10 3.934 3.759 -4.032 1.00 0.00 C HETATM 0 HH22 MMO A 10 10.716 8.713 -6.336 1.00 0.00 H new HETATM 0 HH21 MMO A 10 9.067 9.348 -6.301 1.00 0.00 H new HETATM 0 HH11 MMO A 10 11.274 7.179 -5.024 1.00 0.00 H new HETATM 0 HCG2 MMO A 10 6.114 8.260 -2.927 1.00 0.00 H new HETATM 0 HCG1 MMO A 10 6.084 6.732 -2.070 1.00 0.00 H new HETATM 0 HCD2 MMO A 10 8.382 7.129 -2.496 1.00 0.00 H new HETATM 0 HCD1 MMO A 10 7.914 5.929 -3.684 1.00 0.00 H new HETATM 0 HCB2 MMO A 10 5.874 5.746 -4.549 1.00 0.00 H new HETATM 0 HCB1 MMO A 10 5.258 7.350 -4.892 1.00 0.00 H new HETATM 0 HE MMO A 10 7.557 8.516 -4.849 1.00 0.00 H new HETATM 0 HC3 MMO A 10 5.017 3.689 -3.929 1.00 0.00 H new HETATM 0 HC2 MMO A 10 3.465 3.571 -3.066 1.00 0.00 H new HETATM 0 HC1 MMO A 10 3.589 3.018 -4.753 1.00 0.00 H new HETATM 0 HA MMO A 10 3.999 5.804 -2.572 1.00 0.00 H new ATOM 171 N PHE A 11 2.691 7.641 -2.192 1.00 0.00 N ATOM 172 CA PHE A 11 1.719 8.678 -1.823 1.00 0.00 C ATOM 173 C PHE A 11 2.209 9.498 -0.630 1.00 0.00 C ATOM 174 O PHE A 11 1.463 10.311 -0.071 1.00 0.00 O ATOM 175 CB PHE A 11 0.388 7.962 -1.482 1.00 0.00 C ATOM 176 CG PHE A 11 0.451 6.491 -1.820 1.00 0.00 C ATOM 177 CD1 PHE A 11 0.715 5.533 -0.849 1.00 0.00 C ATOM 178 CD2 PHE A 11 0.318 6.074 -3.137 1.00 0.00 C ATOM 179 CE1 PHE A 11 0.841 4.212 -1.194 1.00 0.00 C ATOM 180 CE2 PHE A 11 0.449 4.756 -3.473 1.00 0.00 C ATOM 181 CZ PHE A 11 0.713 3.829 -2.517 1.00 0.00 C ATOM 0 H PHE A 11 3.075 7.139 -1.391 1.00 0.00 H new ATOM 0 HA PHE A 11 1.583 9.375 -2.650 1.00 0.00 H new ATOM 0 HB2 PHE A 11 0.169 8.084 -0.421 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -0.429 8.429 -2.032 1.00 0.00 H new ATOM 0 HD1 PHE A 11 0.822 5.831 0.184 1.00 0.00 H new ATOM 0 HD2 PHE A 11 0.108 6.801 -3.907 1.00 0.00 H new ATOM 0 HE1 PHE A 11 1.040 3.471 -0.434 1.00 0.00 H new ATOM 0 HE2 PHE A 11 0.342 4.451 -4.503 1.00 0.00 H new ATOM 0 HZ PHE A 11 0.823 2.790 -2.790 1.00 0.00 H new HETATM 191 N NLE A 12 3.488 9.281 -0.252 1.00 0.00 N HETATM 192 CA NLE A 12 4.139 9.964 0.888 1.00 0.00 C HETATM 193 C NLE A 12 3.497 9.569 2.233 1.00 0.00 C HETATM 194 O NLE A 12 3.747 10.209 3.262 1.00 0.00 O HETATM 195 CB NLE A 12 4.130 11.503 0.713 1.00 0.00 C HETATM 196 CG NLE A 12 5.053 12.014 -0.392 1.00 0.00 C HETATM 197 CD NLE A 12 4.377 11.985 -1.757 1.00 0.00 C HETATM 198 CE NLE A 12 5.322 12.503 -2.820 1.00 0.00 C HETATM 0 HG3 NLE A 12 5.364 13.033 -0.163 1.00 0.00 H new HETATM 0 HG2 NLE A 12 5.956 11.404 -0.421 1.00 0.00 H new HETATM 0 HE3 NLE A 12 5.607 13.529 -2.585 1.00 0.00 H new HETATM 0 HE2 NLE A 12 6.214 11.877 -2.851 1.00 0.00 H new HETATM 0 HE1 NLE A 12 4.827 12.477 -3.791 1.00 0.00 H new HETATM 0 HD3 NLE A 12 4.071 10.967 -1.997 1.00 0.00 H new HETATM 0 HD2 NLE A 12 3.473 12.594 -1.736 1.00 0.00 H new HETATM 0 HB3 NLE A 12 3.112 11.827 0.499 1.00 0.00 H new HETATM 0 HB2 NLE A 12 4.420 11.966 1.656 1.00 0.00 H new HETATM 0 HA NLE A 12 5.177 9.632 0.901 1.00 0.00 H new ATOM 210 N ARG A 13 2.689 8.494 2.219 1.00 0.00 N ATOM 211 CA ARG A 13 2.025 8.016 3.426 1.00 0.00 C ATOM 212 C ARG A 13 2.284 6.533 3.606 1.00 0.00 C ATOM 213 O ARG A 13 2.238 5.770 2.638 1.00 0.00 O ATOM 214 CB ARG A 13 0.520 8.287 3.367 1.00 0.00 C ATOM 215 CG ARG A 13 0.152 9.733 3.657 1.00 0.00 C ATOM 216 CD ARG A 13 -1.349 9.906 3.807 1.00 0.00 C ATOM 217 NE ARG A 13 -1.710 11.285 4.155 1.00 0.00 N ATOM 218 CZ ARG A 13 -2.719 11.974 3.601 1.00 0.00 C ATOM 219 NH1 ARG A 13 -3.490 11.432 2.661 1.00 0.00 N1+ ATOM 220 NH2 ARG A 13 -2.955 13.218 3.996 1.00 0.00 N ATOM 0 H ARG A 13 2.486 7.947 1.383 1.00 0.00 H new ATOM 0 HA ARG A 13 2.433 8.557 4.280 1.00 0.00 H new ATOM 0 HB2 ARG A 13 0.149 8.017 2.378 1.00 0.00 H new ATOM 0 HB3 ARG A 13 0.014 7.641 4.084 1.00 0.00 H new ATOM 0 HG2 ARG A 13 0.650 10.060 4.570 1.00 0.00 H new ATOM 0 HG3 ARG A 13 0.514 10.370 2.850 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -1.841 9.626 2.876 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -1.717 9.229 4.578 1.00 0.00 H new ATOM 0 HE ARG A 13 -1.153 11.754 4.870 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -3.319 10.476 2.349 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -4.252 11.973 2.252 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -2.371 13.644 4.716 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -3.720 13.749 3.580 1.00 0.00 H new ATOM 234 N SER A 14 2.559 6.135 4.848 1.00 0.00 N ATOM 235 CA SER A 14 2.844 4.739 5.159 1.00 0.00 C ATOM 236 C SER A 14 1.590 3.989 5.606 1.00 0.00 C ATOM 237 O SER A 14 1.390 2.837 5.214 1.00 0.00 O ATOM 238 CB SER A 14 3.929 4.641 6.233 1.00 0.00 C ATOM 239 OG SER A 14 5.121 5.281 5.815 1.00 0.00 O ATOM 0 H SER A 14 2.590 6.761 5.653 1.00 0.00 H new ATOM 0 HA SER A 14 3.203 4.268 4.244 1.00 0.00 H new ATOM 0 HB2 SER A 14 3.573 5.097 7.157 1.00 0.00 H new ATOM 0 HB3 SER A 14 4.133 3.593 6.453 1.00 0.00 H new ATOM 0 HG SER A 14 5.756 4.609 5.490 1.00 0.00 H new HETATM 245 OE1 B3D A 15 0.386 1.717 9.021 1.00 0.00 O HETATM 246 CD B3D A 15 0.665 2.929 8.903 1.00 0.00 C HETATM 247 OE2 B3D A 15 1.795 3.400 9.153 1.00 0.00 O HETATM 248 CG B3D A 15 -0.424 3.878 8.431 1.00 0.00 C HETATM 249 CB B3D A 15 -0.468 4.021 6.897 1.00 0.00 C HETATM 250 N B3D A 15 0.751 4.639 6.427 1.00 0.00 N HETATM 251 CA B3D A 15 -1.695 4.866 6.551 1.00 0.00 C HETATM 252 C B3D A 15 -2.354 4.419 5.276 1.00 0.00 C HETATM 253 O B3D A 15 -2.859 3.284 5.171 1.00 0.00 O HETATM 0 HG3 B3D A 15 -0.264 4.859 8.878 1.00 0.00 H new HETATM 0 HG2 B3D A 15 -1.390 3.520 8.786 1.00 0.00 H new HETATM 0 HE1 B3D A 15 -0.582 1.594 8.931 1.00 0.00 H new HETATM 0 HB B3D A 15 -0.544 3.049 6.411 1.00 0.00 H new HETATM 0 HA2 B3D A 15 -2.414 4.810 7.368 1.00 0.00 H new HETATM 0 HA1 B3D A 15 -1.399 5.911 6.458 1.00 0.00 H new ATOM 260 N HIS A 16 -2.310 5.320 4.280 1.00 0.00 N ATOM 261 CA HIS A 16 -2.879 5.072 2.953 1.00 0.00 C ATOM 262 C HIS A 16 -2.175 3.908 2.256 1.00 0.00 C ATOM 263 O HIS A 16 -2.783 3.226 1.434 1.00 0.00 O ATOM 264 CB HIS A 16 -2.793 6.333 2.092 1.00 0.00 C ATOM 265 CG HIS A 16 -3.845 7.347 2.417 1.00 0.00 C ATOM 266 ND1 HIS A 16 -3.908 8.006 3.627 1.00 0.00 N ATOM 267 CD2 HIS A 16 -4.886 7.810 1.684 1.00 0.00 C ATOM 268 CE1 HIS A 16 -4.941 8.829 3.624 1.00 0.00 C ATOM 269 NE2 HIS A 16 -5.550 8.730 2.458 1.00 0.00 N ATOM 0 H HIS A 16 -1.878 6.239 4.376 1.00 0.00 H new ATOM 0 HA HIS A 16 -3.927 4.803 3.084 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -1.810 6.786 2.221 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -2.880 6.054 1.042 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -5.145 7.511 0.679 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -5.237 9.474 4.438 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -6.380 9.252 2.177 1.00 0.00 H new ATOM 278 N LEU A 17 -0.880 3.708 2.575 1.00 0.00 N ATOM 279 CA LEU A 17 -0.105 2.605 2.023 1.00 0.00 C ATOM 280 C LEU A 17 -0.382 1.298 2.762 1.00 0.00 C ATOM 281 O LEU A 17 -0.384 0.245 2.143 1.00 0.00 O ATOM 282 CB LEU A 17 1.405 2.888 2.056 1.00 0.00 C ATOM 283 CG LEU A 17 2.319 1.694 1.686 1.00 0.00 C ATOM 284 CD1 LEU A 17 2.195 1.303 0.212 1.00 0.00 C ATOM 285 CD2 LEU A 17 3.749 2.011 2.041 1.00 0.00 C ATOM 0 H LEU A 17 -0.357 4.305 3.216 1.00 0.00 H new ATOM 0 HA LEU A 17 -0.421 2.505 0.985 1.00 0.00 H new ATOM 0 HB2 LEU A 17 1.617 3.710 1.372 1.00 0.00 H new ATOM 0 HB3 LEU A 17 1.671 3.229 3.057 1.00 0.00 H new ATOM 0 HG LEU A 17 1.989 0.832 2.266 1.00 0.00 H new ATOM 0 HD11 LEU A 17 2.855 0.461 0.002 1.00 0.00 H new ATOM 0 HD12 LEU A 17 1.165 1.019 -0.004 1.00 0.00 H new ATOM 0 HD13 LEU A 17 2.476 2.150 -0.414 1.00 0.00 H new ATOM 0 HD21 LEU A 17 4.385 1.166 1.778 1.00 0.00 H new ATOM 0 HD22 LEU A 17 4.073 2.895 1.491 1.00 0.00 H new ATOM 0 HD23 LEU A 17 3.824 2.202 3.111 1.00 0.00 H new ATOM 297 N SER A 18 -0.546 1.360 4.092 1.00 0.00 N ATOM 298 CA SER A 18 -0.841 0.159 4.887 1.00 0.00 C ATOM 299 C SER A 18 -2.131 -0.498 4.386 1.00 0.00 C ATOM 300 O SER A 18 -2.119 -1.662 3.971 1.00 0.00 O ATOM 301 CB SER A 18 -0.940 0.495 6.384 1.00 0.00 C ATOM 302 OG SER A 18 -1.144 -0.674 7.163 1.00 0.00 O ATOM 0 H SER A 18 -0.480 2.221 4.635 1.00 0.00 H new ATOM 0 HA SER A 18 -0.020 -0.547 4.764 1.00 0.00 H new ATOM 0 HB2 SER A 18 -0.027 0.995 6.708 1.00 0.00 H new ATOM 0 HB3 SER A 18 -1.761 1.192 6.549 1.00 0.00 H new ATOM 0 HG SER A 18 -1.201 -0.430 8.110 1.00 0.00 H new HETATM 308 N B3K A 19 -3.226 0.272 4.375 1.00 0.00 N HETATM 309 CB B3K A 19 -4.484 -0.242 3.904 1.00 0.00 C HETATM 310 CG B3K A 19 -5.569 -0.004 4.978 1.00 0.00 C HETATM 311 CD B3K A 19 -5.391 -0.847 6.235 1.00 0.00 C HETATM 312 CE B3K A 19 -6.485 -0.566 7.253 1.00 0.00 C HETATM 313 CF B3K A 19 -6.308 -1.406 8.506 1.00 0.00 C HETATM 314 NZ B3K A 19 -7.373 -1.138 9.511 1.00 0.00 N HETATM 315 CA B3K A 19 -4.934 0.492 2.639 1.00 0.00 C HETATM 316 C B3K A 19 -4.330 -0.038 1.361 1.00 0.00 C HETATM 317 O B3K A 19 -4.741 -1.088 0.840 1.00 0.00 O HETATM 0 HNZ2 B3K A 19 -7.372 -1.637 10.401 1.00 0.00 H new HETATM 0 HNZ1 B3K A 19 -8.104 -0.455 9.310 1.00 0.00 H new HETATM 0 HG3 B3K A 19 -5.566 1.050 5.256 1.00 0.00 H new HETATM 0 HG2 B3K A 19 -6.547 -0.217 4.546 1.00 0.00 H new HETATM 0 HF2 B3K A 19 -6.319 -2.463 8.239 1.00 0.00 H new HETATM 0 HF1 B3K A 19 -5.333 -1.199 8.947 1.00 0.00 H new HETATM 0 HE3 B3K A 19 -6.474 0.491 7.518 1.00 0.00 H new HETATM 0 HE2 B3K A 19 -7.459 -0.773 6.809 1.00 0.00 H new HETATM 0 HD3 B3K A 19 -5.402 -1.904 5.970 1.00 0.00 H new HETATM 0 HD2 B3K A 19 -4.417 -0.640 6.679 1.00 0.00 H new HETATM 0 HB B3K A 19 -4.354 -1.304 3.694 1.00 0.00 H new HETATM 0 HA2 B3K A 19 -6.020 0.431 2.566 1.00 0.00 H new HETATM 0 HA1 B3K A 19 -4.679 1.547 2.736 1.00 0.00 H new HETATM 0 H B3K A 19 -3.166 0.709 5.294 1.00 0.00 H new ATOM 333 N HIS A 20 -3.285 0.665 0.889 1.00 0.00 N ATOM 334 CA HIS A 20 -2.602 0.357 -0.360 1.00 0.00 C ATOM 335 C HIS A 20 -2.081 -1.087 -0.449 1.00 0.00 C ATOM 336 O HIS A 20 -2.172 -1.731 -1.494 1.00 0.00 O ATOM 337 CB HIS A 20 -1.450 1.305 -0.536 1.00 0.00 C ATOM 338 CG HIS A 20 -0.767 1.080 -1.817 1.00 0.00 C ATOM 339 ND1 HIS A 20 -1.184 1.611 -3.012 1.00 0.00 N ATOM 340 CD2 HIS A 20 0.264 0.269 -2.092 1.00 0.00 C ATOM 341 CE1 HIS A 20 -0.408 1.098 -3.963 1.00 0.00 C ATOM 342 NE2 HIS A 20 0.488 0.289 -3.442 1.00 0.00 N ATOM 0 H HIS A 20 -2.894 1.471 1.377 1.00 0.00 H new ATOM 0 HA HIS A 20 -3.342 0.469 -1.153 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -1.811 2.332 -0.489 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -0.743 1.178 0.283 1.00 0.00 H new ATOM 0 HD1 HIS A 20 -1.947 2.275 -3.146 1.00 0.00 H new ATOM 0 HD2 HIS A 20 0.825 -0.305 -1.369 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -0.501 1.316 -5.017 1.00 0.00 H new ATOM 350 N ILE A 21 -1.484 -1.556 0.626 1.00 0.00 N ATOM 351 CA ILE A 21 -0.912 -2.881 0.654 1.00 0.00 C ATOM 352 C ILE A 21 -1.845 -3.899 1.307 1.00 0.00 C ATOM 353 O ILE A 21 -1.605 -5.103 1.224 1.00 0.00 O ATOM 354 CB ILE A 21 0.512 -2.877 1.272 1.00 0.00 C ATOM 355 CG1 ILE A 21 0.523 -2.620 2.790 1.00 0.00 C ATOM 356 CG2 ILE A 21 1.374 -1.877 0.567 1.00 0.00 C ATOM 357 CD1 ILE A 21 0.629 -3.882 3.621 1.00 0.00 C ATOM 0 H ILE A 21 -1.383 -1.034 1.496 1.00 0.00 H new ATOM 0 HA ILE A 21 -0.797 -3.207 -0.380 1.00 0.00 H new ATOM 0 HB ILE A 21 0.915 -3.880 1.131 1.00 0.00 H new ATOM 0 HG12 ILE A 21 1.360 -1.965 3.032 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -0.388 -2.089 3.066 1.00 0.00 H new ATOM 0 HG21 ILE A 21 2.371 -1.881 1.007 1.00 0.00 H new ATOM 0 HG22 ILE A 21 1.443 -2.137 -0.489 1.00 0.00 H new ATOM 0 HG23 ILE A 21 0.937 -0.884 0.669 1.00 0.00 H new ATOM 0 HD11 ILE A 21 0.631 -3.622 4.679 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -0.221 -4.530 3.408 1.00 0.00 H new ATOM 0 HD13 ILE A 21 1.554 -4.404 3.374 1.00 0.00 H new HETATM 369 N B3K A 22 -2.869 -3.398 1.997 1.00 0.00 N HETATM 370 CB B3K A 22 -3.867 -4.235 2.576 1.00 0.00 C HETATM 371 CG B3K A 22 -3.953 -3.957 4.090 1.00 0.00 C HETATM 372 CD B3K A 22 -3.846 -5.209 4.944 1.00 0.00 C HETATM 373 CE B3K A 22 -3.913 -4.881 6.426 1.00 0.00 C HETATM 374 CF B3K A 22 -3.783 -6.131 7.280 1.00 0.00 C HETATM 375 NZ B3K A 22 -3.844 -5.819 8.735 1.00 0.00 N HETATM 376 CA B3K A 22 -5.246 -3.903 1.975 1.00 0.00 C HETATM 377 C B3K A 22 -5.379 -4.131 0.476 1.00 0.00 C HETATM 378 O B3K A 22 -6.246 -4.912 0.048 1.00 0.00 O HETATM 0 HNZ2 B3K A 22 -3.769 -6.570 9.421 1.00 0.00 H new HETATM 0 HNZ1 B3K A 22 -3.961 -4.854 9.045 1.00 0.00 H new HETATM 0 HG3 B3K A 22 -3.157 -3.267 4.370 1.00 0.00 H new HETATM 0 HG2 B3K A 22 -4.898 -3.459 4.307 1.00 0.00 H new HETATM 0 HF2 B3K A 22 -4.580 -6.829 7.025 1.00 0.00 H new HETATM 0 HF1 B3K A 22 -2.839 -6.628 7.055 1.00 0.00 H new HETATM 0 HE3 B3K A 22 -3.118 -4.181 6.681 1.00 0.00 H new HETATM 0 HE2 B3K A 22 -4.858 -4.385 6.647 1.00 0.00 H new HETATM 0 HD3 B3K A 22 -4.652 -5.896 4.686 1.00 0.00 H new HETATM 0 HD2 B3K A 22 -2.908 -5.720 4.726 1.00 0.00 H new HETATM 0 HB B3K A 22 -3.602 -5.274 2.380 1.00 0.00 H new HETATM 0 HA2 B3K A 22 -5.999 -4.504 2.485 1.00 0.00 H new HETATM 0 HA1 B3K A 22 -5.474 -2.859 2.188 1.00 0.00 H new ATOM 394 N THR A 23 -4.505 -3.481 -0.340 1.00 0.00 N ATOM 395 CA THR A 23 -4.587 -3.618 -1.802 1.00 0.00 C ATOM 396 C THR A 23 -3.582 -4.645 -2.299 1.00 0.00 C ATOM 397 O THR A 23 -3.935 -5.505 -3.112 1.00 0.00 O ATOM 398 CB THR A 23 -4.417 -2.268 -2.557 1.00 0.00 C ATOM 399 OG1 THR A 23 -5.039 -1.210 -1.817 1.00 0.00 O ATOM 400 CG2 THR A 23 -5.040 -2.332 -3.945 1.00 0.00 C ATOM 0 H THR A 23 -3.756 -2.873 -0.010 1.00 0.00 H new ATOM 0 HA THR A 23 -5.596 -3.966 -2.024 1.00 0.00 H new ATOM 0 HB THR A 23 -3.349 -2.076 -2.658 1.00 0.00 H new ATOM 0 HG1 THR A 23 -4.672 -1.187 -0.908 1.00 0.00 H new ATOM 0 HG21 THR A 23 -4.906 -1.375 -4.449 1.00 0.00 H new ATOM 0 HG22 THR A 23 -4.556 -3.118 -4.525 1.00 0.00 H new ATOM 0 HG23 THR A 23 -6.104 -2.549 -3.856 1.00 0.00 H new ATOM 408 N HIS A 24 -2.328 -4.559 -1.819 1.00 0.00 N ATOM 409 CA HIS A 24 -1.303 -5.556 -2.185 1.00 0.00 C ATOM 410 C HIS A 24 -1.718 -6.912 -1.669 1.00 0.00 C ATOM 411 O HIS A 24 -1.366 -7.969 -2.201 1.00 0.00 O ATOM 412 CB HIS A 24 0.064 -5.187 -1.623 1.00 0.00 C ATOM 413 CG HIS A 24 0.833 -4.238 -2.481 1.00 0.00 C ATOM 414 ND1 HIS A 24 1.896 -4.595 -3.303 1.00 0.00 N ATOM 415 CD2 HIS A 24 0.649 -2.915 -2.686 1.00 0.00 C ATOM 416 CE1 HIS A 24 2.276 -3.494 -3.958 1.00 0.00 C ATOM 417 NE2 HIS A 24 1.553 -2.495 -3.630 1.00 0.00 N ATOM 0 H HIS A 24 -2.003 -3.825 -1.189 1.00 0.00 H new ATOM 0 HA HIS A 24 -1.221 -5.578 -3.272 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -0.067 -4.745 -0.636 1.00 0.00 H new ATOM 0 HB3 HIS A 24 0.649 -6.097 -1.489 1.00 0.00 H new ATOM 0 HD1 HIS A 24 2.309 -5.524 -3.390 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -0.084 -2.294 -2.192 1.00 0.00 H new ATOM 0 HE1 HIS A 24 3.087 -3.455 -4.670 1.00 0.00 H new HETATM 425 N B3Q A 25 -2.474 -6.804 -0.616 1.00 0.00 N HETATM 426 CB B3Q A 25 -3.098 -7.897 0.063 1.00 0.00 C HETATM 427 CG B3Q A 25 -2.459 -8.161 1.435 1.00 0.00 C HETATM 428 CA B3Q A 25 -4.517 -7.407 0.214 1.00 0.00 C HETATM 429 C B3Q A 25 -5.600 -8.429 -0.047 1.00 0.00 C HETATM 430 O B3Q A 25 -5.366 -9.645 -0.027 1.00 0.00 O HETATM 435 CD B3Q A 25 -1.005 -8.616 1.364 1.00 0.00 C HETATM 438 CE B3Q A 25 -0.140 -7.965 2.427 1.00 0.00 C HETATM 439 NF2 B3Q A 25 0.424 -6.805 2.102 1.00 0.00 N HETATM 441 OF1 B3Q A 25 0.016 -8.495 3.526 1.00 0.00 O HETATM 0 HGA B3Q A 25 -2.516 -7.251 2.032 1.00 0.00 H new HETATM 0 HG B3Q A 25 -3.042 -8.921 1.956 1.00 0.00 H new HETATM 0 HB B3Q A 25 -3.007 -8.843 -0.471 1.00 0.00 H new HETATM 0 HAA B3Q A 25 -4.643 -7.024 1.227 1.00 0.00 H new HETATM 0 HA B3Q A 25 -4.665 -6.568 -0.465 1.00 0.00 H new HETATM 0 H9 B3Q A 25 -0.961 -9.699 1.477 1.00 0.00 H new HETATM 0 H8 B3Q A 25 -0.602 -8.382 0.379 1.00 0.00 H new HETATM 0 H12 B3Q A 25 1.017 -6.320 2.776 1.00 0.00 H new HETATM 0 H11 B3Q A 25 0.264 -6.401 1.179 1.00 0.00 H new ATOM 445 N ASN A 26 -6.805 -7.904 -0.289 1.00 0.00 N ATOM 446 CA ASN A 26 -7.981 -8.733 -0.568 1.00 0.00 C ATOM 447 C ASN A 26 -8.265 -8.803 -2.070 1.00 0.00 C ATOM 448 O ASN A 26 -8.568 -9.878 -2.596 1.00 0.00 O ATOM 449 CB ASN A 26 -9.208 -8.191 0.175 1.00 0.00 C ATOM 450 CG ASN A 26 -9.120 -8.392 1.677 1.00 0.00 C ATOM 451 OD1 ASN A 26 -9.555 -9.415 2.203 1.00 0.00 O ATOM 452 ND2 ASN A 26 -8.554 -7.413 2.372 1.00 0.00 N ATOM 0 H ASN A 26 -6.992 -6.901 -0.297 1.00 0.00 H new ATOM 0 HA ASN A 26 -7.769 -9.742 -0.214 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -9.317 -7.128 -0.039 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -10.103 -8.685 -0.202 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -8.466 -7.492 3.385 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -8.207 -6.582 1.893 1.00 0.00 H new ATOM 459 N LYS A 27 -8.164 -7.652 -2.748 1.00 0.00 N ATOM 460 CA LYS A 27 -8.407 -7.570 -4.190 1.00 0.00 C ATOM 461 C LYS A 27 -7.097 -7.401 -4.953 1.00 0.00 C ATOM 462 O LYS A 27 -6.166 -6.754 -4.465 1.00 0.00 O ATOM 463 CB LYS A 27 -9.350 -6.406 -4.512 1.00 0.00 C ATOM 464 CG LYS A 27 -10.799 -6.661 -4.120 1.00 0.00 C ATOM 465 CD LYS A 27 -11.685 -5.474 -4.465 1.00 0.00 C ATOM 466 CE LYS A 27 -13.132 -5.728 -4.073 1.00 0.00 C ATOM 467 NZ LYS A 27 -14.009 -4.570 -4.407 1.00 0.00 N1+ ATOM 0 H LYS A 27 -7.914 -6.762 -2.316 1.00 0.00 H new ATOM 0 HA LYS A 27 -8.876 -8.503 -4.504 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -8.997 -5.512 -3.998 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -9.304 -6.199 -5.581 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -11.165 -7.551 -4.632 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -10.858 -6.862 -3.050 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -11.319 -4.584 -3.953 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -11.626 -5.273 -5.535 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -13.496 -6.619 -4.585 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -13.188 -5.930 -3.003 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -14.987 -4.782 -4.124 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -13.677 -3.725 -3.899 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -13.975 -4.393 -5.431 1.00 0.00 H new ATOM 481 N LYS A 28 -7.041 -7.990 -6.151 1.00 0.00 N ATOM 482 CA LYS A 28 -5.850 -7.917 -7.003 1.00 0.00 C ATOM 483 C LYS A 28 -6.170 -7.238 -8.336 1.00 0.00 C ATOM 484 O LYS A 28 -5.479 -6.307 -8.750 1.00 0.00 O ATOM 485 CB LYS A 28 -5.269 -9.318 -7.244 1.00 0.00 C ATOM 486 CG LYS A 28 -4.569 -9.911 -6.029 1.00 0.00 C ATOM 487 CD LYS A 28 -4.012 -11.294 -6.328 1.00 0.00 C ATOM 488 CE LYS A 28 -3.311 -11.885 -5.115 1.00 0.00 C ATOM 489 NZ LYS A 28 -2.761 -13.240 -5.398 1.00 0.00 N1+ ATOM 0 H LYS A 28 -7.810 -8.525 -6.554 1.00 0.00 H new ATOM 0 HA LYS A 28 -5.104 -7.316 -6.484 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -6.073 -9.987 -7.550 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -4.561 -9.270 -8.072 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -3.760 -9.251 -5.716 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -5.271 -9.972 -5.197 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -4.821 -11.954 -6.640 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -3.312 -11.233 -7.161 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -2.503 -11.223 -4.804 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -4.013 -11.944 -4.283 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -2.291 -13.609 -4.547 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -3.535 -13.879 -5.670 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -2.072 -13.180 -6.175 1.00 0.00 H new HETATM 503 N NH2 A 29 -7.220 -7.703 -9.009 1.00 0.00 N TER 506 NH2 A 29 HETATM 507 ZN ZN A 101 1.822 -0.770 -4.335 1.00 0.00 ZN