USER MOD reduce.3.24.130724 H: found=0, std=0, add=254, 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 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 -107:sc= 1.27 USER MOD Set 1.2: A 18 SER OG : rot 36:sc= -0.69! USER MOD Single : A 1 LYS N :NH3+ -102:sc= 0.0299 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 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 -170:sc= 0.026 USER MOD Single : A 16 HIS : no HD1:sc= -1.12 K(o=-1.1,f=-2.6!) USER MOD Single : A 23 THR OG1 : rot 57:sc= 0.831 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 10.073 1.404 5.629 1.00 0.00 N ATOM 2 CA LYS A 1 9.064 2.451 5.949 1.00 0.00 C ATOM 3 C LYS A 1 8.887 3.412 4.780 1.00 0.00 C ATOM 4 O LYS A 1 9.824 3.642 4.009 1.00 0.00 O ATOM 5 CB LYS A 1 9.481 3.231 7.201 1.00 0.00 C ATOM 6 CG LYS A 1 9.327 2.445 8.496 1.00 0.00 C ATOM 7 CD LYS A 1 9.742 3.273 9.700 1.00 0.00 C ATOM 8 CE LYS A 1 9.577 2.493 10.995 1.00 0.00 C ATOM 9 NZ LYS A 1 9.974 3.298 12.183 1.00 0.00 N1+ ATOM 0 H1 LYS A 1 9.588 0.518 5.384 1.00 0.00 H new ATOM 0 H2 LYS A 1 10.653 1.715 4.824 1.00 0.00 H new ATOM 0 H3 LYS A 1 10.684 1.247 6.456 1.00 0.00 H new ATOM 0 HA LYS A 1 8.113 1.953 6.138 1.00 0.00 H new ATOM 0 HB2 LYS A 1 10.521 3.539 7.096 1.00 0.00 H new ATOM 0 HB3 LYS A 1 8.884 4.141 7.266 1.00 0.00 H new ATOM 0 HG2 LYS A 1 8.290 2.129 8.610 1.00 0.00 H new ATOM 0 HG3 LYS A 1 9.933 1.540 8.448 1.00 0.00 H new ATOM 0 HD2 LYS A 1 10.781 3.582 9.590 1.00 0.00 H new ATOM 0 HD3 LYS A 1 9.142 4.182 9.742 1.00 0.00 H new ATOM 0 HE2 LYS A 1 8.538 2.179 11.100 1.00 0.00 H new ATOM 0 HE3 LYS A 1 10.181 1.587 10.952 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 9.847 2.730 13.045 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 10.972 3.576 12.096 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 9.381 4.150 12.239 1.00 0.00 H new ATOM 25 N TYR A 2 7.666 3.975 4.658 1.00 0.00 N ATOM 26 CA TYR A 2 7.295 4.936 3.588 1.00 0.00 C ATOM 27 C TYR A 2 7.343 4.296 2.183 1.00 0.00 C ATOM 28 O TYR A 2 8.204 3.448 1.934 1.00 0.00 O ATOM 29 CB TYR A 2 8.184 6.194 3.621 1.00 0.00 C ATOM 30 CG TYR A 2 7.957 7.069 4.834 1.00 0.00 C ATOM 31 CD1 TYR A 2 8.681 6.871 6.002 1.00 0.00 C ATOM 32 CD2 TYR A 2 7.018 8.093 4.810 1.00 0.00 C ATOM 33 CE1 TYR A 2 8.476 7.668 7.113 1.00 0.00 C ATOM 34 CE2 TYR A 2 6.808 8.895 5.915 1.00 0.00 C ATOM 35 CZ TYR A 2 7.538 8.678 7.064 1.00 0.00 C ATOM 36 OH TYR A 2 7.332 9.474 8.167 1.00 0.00 O ATOM 0 H TYR A 2 6.901 3.776 5.303 1.00 0.00 H new ATOM 0 HA TYR A 2 6.265 5.230 3.789 1.00 0.00 H new ATOM 0 HB2 TYR A 2 9.230 5.889 3.595 1.00 0.00 H new ATOM 0 HB3 TYR A 2 8.000 6.781 2.721 1.00 0.00 H new ATOM 0 HD1 TYR A 2 9.417 6.081 6.043 1.00 0.00 H new ATOM 0 HD2 TYR A 2 6.443 8.265 3.912 1.00 0.00 H new ATOM 0 HE1 TYR A 2 9.047 7.501 8.014 1.00 0.00 H new ATOM 0 HE2 TYR A 2 6.076 9.688 5.879 1.00 0.00 H new ATOM 0 HH TYR A 2 6.639 10.137 7.967 1.00 0.00 H new HETATM 46 N MAA A 3 6.406 4.681 1.230 1.00 0.00 N HETATM 47 CM MAA A 3 5.348 5.667 1.574 1.00 0.00 C HETATM 48 CA MAA A 3 6.375 4.125 -0.156 1.00 0.00 C HETATM 49 CB MAA A 3 7.707 4.265 -0.870 1.00 0.00 C HETATM 50 C MAA A 3 6.012 2.660 -0.187 1.00 0.00 C HETATM 51 O MAA A 3 6.242 1.911 0.764 1.00 0.00 O HETATM 0 HM3 MAA A 3 5.421 6.526 0.907 1.00 0.00 H new HETATM 0 HM2 MAA A 3 4.368 5.203 1.462 1.00 0.00 H new HETATM 0 HM1 MAA A 3 5.478 5.995 2.605 1.00 0.00 H new HETATM 0 HB3 MAA A 3 7.974 5.320 -0.938 1.00 0.00 H new HETATM 0 HB2 MAA A 3 8.477 3.731 -0.312 1.00 0.00 H new HETATM 0 HB1 MAA A 3 7.628 3.845 -1.873 1.00 0.00 H new HETATM 0 HA MAA A 3 5.610 4.713 -0.664 1.00 0.00 H new ATOM 59 N CYS A 4 5.506 2.278 -1.345 1.00 0.00 N ATOM 60 CA CYS A 4 5.072 0.934 -1.644 1.00 0.00 C ATOM 61 C CYS A 4 6.213 -0.055 -1.799 1.00 0.00 C ATOM 62 O CYS A 4 7.287 0.274 -2.309 1.00 0.00 O ATOM 63 CB CYS A 4 4.242 1.005 -2.882 1.00 0.00 C ATOM 64 SG CYS A 4 3.920 -0.578 -3.630 1.00 0.00 S ATOM 0 H CYS A 4 5.383 2.921 -2.128 1.00 0.00 H new ATOM 0 HA CYS A 4 4.495 0.554 -0.801 1.00 0.00 H new ATOM 0 HB2 CYS A 4 3.292 1.482 -2.643 1.00 0.00 H new ATOM 0 HB3 CYS A 4 4.745 1.643 -3.608 1.00 0.00 H new ATOM 69 N PRO A 5 5.949 -1.294 -1.342 1.00 0.00 N ATOM 70 CA PRO A 5 6.918 -2.392 -1.367 1.00 0.00 C ATOM 71 C PRO A 5 6.948 -3.239 -2.649 1.00 0.00 C ATOM 72 O PRO A 5 7.958 -3.898 -2.921 1.00 0.00 O ATOM 73 CB PRO A 5 6.390 -3.209 -0.197 1.00 0.00 C ATOM 74 CG PRO A 5 4.923 -3.159 -0.398 1.00 0.00 C ATOM 75 CD PRO A 5 4.668 -1.726 -0.690 1.00 0.00 C ATOM 0 HA PRO A 5 7.948 -2.040 -1.317 1.00 0.00 H new ATOM 0 HB2 PRO A 5 6.766 -4.232 -0.215 1.00 0.00 H new ATOM 0 HB3 PRO A 5 6.682 -2.779 0.761 1.00 0.00 H new ATOM 0 HG2 PRO A 5 4.608 -3.800 -1.221 1.00 0.00 H new ATOM 0 HG3 PRO A 5 4.384 -3.491 0.489 1.00 0.00 H new ATOM 0 HD2 PRO A 5 3.811 -1.593 -1.351 1.00 0.00 H new ATOM 0 HD3 PRO A 5 4.462 -1.157 0.217 1.00 0.00 H new ATOM 83 N GLU A 6 5.861 -3.224 -3.432 1.00 0.00 N ATOM 84 CA GLU A 6 5.820 -4.064 -4.653 1.00 0.00 C ATOM 85 C GLU A 6 5.434 -3.282 -5.907 1.00 0.00 C ATOM 86 O GLU A 6 5.712 -3.739 -7.021 1.00 0.00 O ATOM 87 CB GLU A 6 4.910 -5.307 -4.508 1.00 0.00 C ATOM 88 CG GLU A 6 4.699 -5.795 -3.080 1.00 0.00 C ATOM 89 CD GLU A 6 4.349 -7.269 -3.015 1.00 0.00 C ATOM 90 OE1 GLU A 6 3.144 -7.597 -3.049 1.00 0.00 O ATOM 91 OE2 GLU A 6 5.280 -8.097 -2.929 1.00 0.00 O1- ATOM 0 H GLU A 6 5.025 -2.666 -3.259 1.00 0.00 H new ATOM 0 HA GLU A 6 6.846 -4.411 -4.774 1.00 0.00 H new ATOM 0 HB2 GLU A 6 3.938 -5.078 -4.944 1.00 0.00 H new ATOM 0 HB3 GLU A 6 5.338 -6.121 -5.093 1.00 0.00 H new ATOM 0 HG2 GLU A 6 5.604 -5.614 -2.500 1.00 0.00 H new ATOM 0 HG3 GLU A 6 3.902 -5.215 -2.615 1.00 0.00 H new ATOM 98 N CYS A 7 4.802 -2.117 -5.737 1.00 0.00 N ATOM 99 CA CYS A 7 4.423 -1.291 -6.895 1.00 0.00 C ATOM 100 C CYS A 7 4.709 0.205 -6.664 1.00 0.00 C ATOM 101 O CYS A 7 4.107 0.822 -5.794 1.00 0.00 O ATOM 102 CB CYS A 7 2.979 -1.511 -7.390 1.00 0.00 C ATOM 103 SG CYS A 7 1.668 -0.553 -6.580 1.00 0.00 S ATOM 0 H CYS A 7 4.545 -1.727 -4.830 1.00 0.00 H new ATOM 0 HA CYS A 7 5.068 -1.641 -7.701 1.00 0.00 H new ATOM 0 HB2 CYS A 7 2.950 -1.288 -8.457 1.00 0.00 H new ATOM 0 HB3 CYS A 7 2.742 -2.569 -7.279 1.00 0.00 H new ATOM 108 N PRO A 8 5.629 0.804 -7.477 1.00 0.00 N ATOM 109 CA PRO A 8 6.050 2.231 -7.397 1.00 0.00 C ATOM 110 C PRO A 8 4.910 3.269 -7.457 1.00 0.00 C ATOM 111 O PRO A 8 5.018 4.298 -8.138 1.00 0.00 O ATOM 112 CB PRO A 8 6.980 2.389 -8.609 1.00 0.00 C ATOM 113 CG PRO A 8 7.482 1.024 -8.889 1.00 0.00 C ATOM 114 CD PRO A 8 6.355 0.101 -8.537 1.00 0.00 C ATOM 0 HA PRO A 8 6.507 2.431 -6.428 1.00 0.00 H new ATOM 0 HB2 PRO A 8 6.444 2.796 -9.467 1.00 0.00 H new ATOM 0 HB3 PRO A 8 7.800 3.074 -8.391 1.00 0.00 H new ATOM 0 HG2 PRO A 8 7.764 0.917 -9.936 1.00 0.00 H new ATOM 0 HG3 PRO A 8 8.370 0.803 -8.296 1.00 0.00 H new ATOM 0 HD2 PRO A 8 5.715 -0.091 -9.398 1.00 0.00 H new ATOM 0 HD3 PRO A 8 6.725 -0.865 -8.193 1.00 0.00 H new ATOM 122 N LYS A 9 3.827 2.999 -6.718 1.00 0.00 N ATOM 123 CA LYS A 9 2.689 3.904 -6.614 1.00 0.00 C ATOM 124 C LYS A 9 3.040 5.159 -5.800 1.00 0.00 C ATOM 125 O LYS A 9 2.623 6.251 -6.182 1.00 0.00 O ATOM 126 CB LYS A 9 1.455 3.149 -6.089 1.00 0.00 C ATOM 127 CG LYS A 9 0.198 3.333 -6.945 1.00 0.00 C ATOM 128 CD LYS A 9 -0.426 4.723 -6.810 1.00 0.00 C ATOM 129 CE LYS A 9 -1.319 5.048 -7.996 1.00 0.00 C ATOM 130 NZ LYS A 9 -1.926 6.403 -7.881 1.00 0.00 N1+ ATOM 0 H LYS A 9 3.721 2.142 -6.175 1.00 0.00 H new ATOM 0 HA LYS A 9 2.431 4.270 -7.608 1.00 0.00 H new ATOM 0 HB2 LYS A 9 1.690 2.086 -6.032 1.00 0.00 H new ATOM 0 HB3 LYS A 9 1.242 3.484 -5.074 1.00 0.00 H new ATOM 0 HG2 LYS A 9 0.449 3.155 -7.991 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -0.539 2.582 -6.662 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -1.008 4.774 -5.890 1.00 0.00 H new ATOM 0 HD3 LYS A 9 0.363 5.471 -6.731 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -0.737 4.988 -8.916 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -2.110 4.301 -8.070 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -2.528 6.585 -8.710 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -2.503 6.453 -7.017 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -1.172 7.118 -7.836 1.00 0.00 H new HETATM 144 N MMO A 10 3.823 5.010 -4.683 1.00 0.00 N HETATM 145 CA MMO A 10 4.302 6.095 -3.805 1.00 0.00 C HETATM 146 C MMO A 10 3.422 7.343 -3.737 1.00 0.00 C HETATM 147 O MMO A 10 3.112 7.970 -4.753 1.00 0.00 O HETATM 148 CB MMO A 10 5.724 6.420 -4.306 1.00 0.00 C HETATM 149 CG MMO A 10 6.645 7.038 -3.258 1.00 0.00 C HETATM 150 CD MMO A 10 8.100 6.663 -3.512 1.00 0.00 C HETATM 151 NE MMO A 10 8.671 7.388 -4.656 1.00 0.00 N HETATM 152 CZ MMO A 10 9.942 7.281 -5.070 1.00 0.00 C HETATM 153 NH2 MMO A 10 10.350 7.984 -6.117 1.00 0.00 N HETATM 154 NH1 MMO A 10 10.804 6.478 -4.449 1.00 0.00 N HETATM 155 CN MMO A 10 4.179 3.663 -4.231 1.00 0.00 C HETATM 0 HH22 MMO A 10 11.315 7.908 -6.438 1.00 0.00 H new HETATM 0 HH21 MMO A 10 9.699 8.601 -6.602 1.00 0.00 H new HETATM 0 HH11 MMO A 10 11.713 6.534 -4.908 1.00 0.00 H new HETATM 0 HCG2 MMO A 10 6.539 8.123 -3.271 1.00 0.00 H new HETATM 0 HCG1 MMO A 10 6.348 6.701 -2.265 1.00 0.00 H new HETATM 0 HCD2 MMO A 10 8.689 6.875 -2.620 1.00 0.00 H new HETATM 0 HCD1 MMO A 10 8.170 5.590 -3.693 1.00 0.00 H new HETATM 0 HCB2 MMO A 10 6.182 5.503 -4.677 1.00 0.00 H new HETATM 0 HCB1 MMO A 10 5.649 7.103 -5.152 1.00 0.00 H new HETATM 0 HE MMO A 10 8.056 8.018 -5.172 1.00 0.00 H new HETATM 0 HC3 MMO A 10 5.264 3.572 -4.177 1.00 0.00 H new HETATM 0 HC2 MMO A 10 3.751 3.485 -3.245 1.00 0.00 H new HETATM 0 HC1 MMO A 10 3.788 2.928 -4.934 1.00 0.00 H new HETATM 0 HA MMO A 10 4.276 5.750 -2.771 1.00 0.00 H new ATOM 171 N PHE A 11 3.076 7.717 -2.504 1.00 0.00 N ATOM 172 CA PHE A 11 2.153 8.813 -2.254 1.00 0.00 C ATOM 173 C PHE A 11 2.735 9.810 -1.257 1.00 0.00 C ATOM 174 O PHE A 11 3.331 10.813 -1.665 1.00 0.00 O ATOM 175 CB PHE A 11 0.810 8.195 -1.765 1.00 0.00 C ATOM 176 CG PHE A 11 0.737 6.701 -2.033 1.00 0.00 C ATOM 177 CD1 PHE A 11 0.746 5.769 -1.003 1.00 0.00 C ATOM 178 CD2 PHE A 11 0.709 6.231 -3.339 1.00 0.00 C ATOM 179 CE1 PHE A 11 0.727 4.420 -1.282 1.00 0.00 C ATOM 180 CE2 PHE A 11 0.701 4.896 -3.611 1.00 0.00 C ATOM 181 CZ PHE A 11 0.713 3.987 -2.605 1.00 0.00 C ATOM 0 H PHE A 11 3.428 7.268 -1.658 1.00 0.00 H new ATOM 0 HA PHE A 11 1.977 9.383 -3.166 1.00 0.00 H new ATOM 0 HB2 PHE A 11 0.695 8.377 -0.696 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -0.021 8.693 -2.264 1.00 0.00 H new ATOM 0 HD1 PHE A 11 0.768 6.104 0.023 1.00 0.00 H new ATOM 0 HD2 PHE A 11 0.693 6.938 -4.156 1.00 0.00 H new ATOM 0 HE1 PHE A 11 0.723 3.700 -0.477 1.00 0.00 H new ATOM 0 HE2 PHE A 11 0.685 4.559 -4.637 1.00 0.00 H new ATOM 0 HZ PHE A 11 0.712 2.931 -2.829 1.00 0.00 H new HETATM 191 N NLE A 12 2.570 9.529 0.047 1.00 0.00 N HETATM 192 CA NLE A 12 3.068 10.401 1.119 1.00 0.00 C HETATM 193 C NLE A 12 2.778 9.796 2.499 1.00 0.00 C HETATM 194 O NLE A 12 3.240 10.328 3.515 1.00 0.00 O HETATM 195 CB NLE A 12 2.423 11.798 1.024 1.00 0.00 C HETATM 196 CG NLE A 12 3.236 12.914 1.677 1.00 0.00 C HETATM 197 CD NLE A 12 2.387 13.716 2.649 1.00 0.00 C HETATM 198 CE NLE A 12 3.219 14.795 3.305 1.00 0.00 C HETATM 0 HG3 NLE A 12 4.089 12.486 2.203 1.00 0.00 H new HETATM 0 HG2 NLE A 12 3.635 13.575 0.907 1.00 0.00 H new HETATM 0 HE3 NLE A 12 4.046 14.337 3.849 1.00 0.00 H new HETATM 0 HE2 NLE A 12 3.614 15.465 2.541 1.00 0.00 H new HETATM 0 HE1 NLE A 12 2.598 15.362 3.999 1.00 0.00 H new HETATM 0 HD3 NLE A 12 1.546 14.166 2.122 1.00 0.00 H new HETATM 0 HD2 NLE A 12 1.971 13.055 3.409 1.00 0.00 H new HETATM 0 HB3 NLE A 12 2.270 12.044 -0.027 1.00 0.00 H new HETATM 0 HB2 NLE A 12 1.438 11.762 1.489 1.00 0.00 H new HETATM 0 HA NLE A 12 4.147 10.494 0.996 1.00 0.00 H new HETATM 0 H NLE A 12 2.103 8.652 0.278 1.00 0.00 H new ATOM 210 N ARG A 13 2.024 8.685 2.535 1.00 0.00 N ATOM 211 CA ARG A 13 1.676 8.055 3.803 1.00 0.00 C ATOM 212 C ARG A 13 1.987 6.573 3.774 1.00 0.00 C ATOM 213 O ARG A 13 1.733 5.894 2.773 1.00 0.00 O ATOM 214 CB ARG A 13 0.202 8.292 4.132 1.00 0.00 C ATOM 215 CG ARG A 13 -0.018 9.451 5.094 1.00 0.00 C ATOM 216 CD ARG A 13 -1.497 9.753 5.290 1.00 0.00 C ATOM 217 NE ARG A 13 -2.073 10.473 4.148 1.00 0.00 N ATOM 218 CZ ARG A 13 -2.979 11.457 4.242 1.00 0.00 C ATOM 219 NH1 ARG A 13 -3.434 11.863 5.427 1.00 0.00 N1+ ATOM 220 NH2 ARG A 13 -3.432 12.038 3.140 1.00 0.00 N ATOM 0 H ARG A 13 1.652 8.216 1.709 1.00 0.00 H new ATOM 0 HA ARG A 13 2.281 8.510 4.587 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -0.343 8.486 3.208 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -0.218 7.384 4.565 1.00 0.00 H new ATOM 0 HG2 ARG A 13 0.435 9.215 6.057 1.00 0.00 H new ATOM 0 HG3 ARG A 13 0.487 10.339 4.714 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -2.040 8.820 5.440 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -1.628 10.347 6.195 1.00 0.00 H new ATOM 0 HE ARG A 13 -1.761 10.205 3.214 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -3.093 11.424 6.282 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -4.123 12.613 5.479 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -3.091 11.736 2.227 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -4.121 12.787 3.205 1.00 0.00 H new ATOM 234 N SER A 14 2.539 6.081 4.884 1.00 0.00 N ATOM 235 CA SER A 14 2.908 4.676 5.007 1.00 0.00 C ATOM 236 C SER A 14 1.754 3.845 5.575 1.00 0.00 C ATOM 237 O SER A 14 1.520 2.723 5.124 1.00 0.00 O ATOM 238 CB SER A 14 4.148 4.527 5.892 1.00 0.00 C ATOM 239 OG SER A 14 4.706 3.228 5.782 1.00 0.00 O ATOM 0 H SER A 14 2.740 6.641 5.713 1.00 0.00 H new ATOM 0 HA SER A 14 3.135 4.302 4.009 1.00 0.00 H new ATOM 0 HB2 SER A 14 4.892 5.270 5.607 1.00 0.00 H new ATOM 0 HB3 SER A 14 3.882 4.724 6.931 1.00 0.00 H new ATOM 0 HG SER A 14 5.395 3.109 6.469 1.00 0.00 H new HETATM 245 OE1 B3D A 15 1.138 1.562 9.410 1.00 0.00 O HETATM 246 CD B3D A 15 1.351 2.741 9.055 1.00 0.00 C HETATM 247 OE2 B3D A 15 2.495 3.237 8.981 1.00 0.00 O HETATM 248 CG B3D A 15 0.159 3.615 8.699 1.00 0.00 C HETATM 249 CB B3D A 15 -0.071 3.720 7.177 1.00 0.00 C HETATM 250 N B3D A 15 1.047 4.400 6.570 1.00 0.00 N HETATM 251 CA B3D A 15 -1.377 4.500 6.975 1.00 0.00 C HETATM 252 C B3D A 15 -2.085 4.150 5.695 1.00 0.00 C HETATM 253 O B3D A 15 -2.595 3.025 5.526 1.00 0.00 O HETATM 0 HG3 B3D A 15 0.311 4.614 9.109 1.00 0.00 H new HETATM 0 HG2 B3D A 15 -0.737 3.210 9.170 1.00 0.00 H new HETATM 0 HE1 B3D A 15 0.871 1.029 8.632 1.00 0.00 H new HETATM 0 HB B3D A 15 -0.150 2.738 6.710 1.00 0.00 H new HETATM 0 HA2 B3D A 15 -2.043 4.305 7.816 1.00 0.00 H new HETATM 0 HA1 B3D A 15 -1.159 5.568 6.982 1.00 0.00 H new ATOM 260 N HIS A 16 -2.088 5.124 4.767 1.00 0.00 N ATOM 261 CA HIS A 16 -2.719 4.974 3.450 1.00 0.00 C ATOM 262 C HIS A 16 -2.109 3.814 2.669 1.00 0.00 C ATOM 263 O HIS A 16 -2.826 3.106 1.965 1.00 0.00 O ATOM 264 CB HIS A 16 -2.601 6.269 2.646 1.00 0.00 C ATOM 265 CG HIS A 16 -3.655 7.278 2.983 1.00 0.00 C ATOM 266 ND1 HIS A 16 -3.819 7.807 4.247 1.00 0.00 N ATOM 267 CD2 HIS A 16 -4.611 7.850 2.212 1.00 0.00 C ATOM 268 CE1 HIS A 16 -4.829 8.658 4.239 1.00 0.00 C ATOM 269 NE2 HIS A 16 -5.326 8.703 3.017 1.00 0.00 N ATOM 0 H HIS A 16 -1.653 6.035 4.912 1.00 0.00 H new ATOM 0 HA HIS A 16 -3.774 4.754 3.614 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -1.619 6.708 2.821 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -2.660 6.034 1.583 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -4.779 7.669 1.161 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -5.187 9.221 5.088 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -6.114 9.278 2.719 1.00 0.00 H new ATOM 278 N LEU A 17 -0.778 3.638 2.784 1.00 0.00 N ATOM 279 CA LEU A 17 -0.086 2.534 2.131 1.00 0.00 C ATOM 280 C LEU A 17 -0.357 1.208 2.839 1.00 0.00 C ATOM 281 O LEU A 17 -0.384 0.178 2.189 1.00 0.00 O ATOM 282 CB LEU A 17 1.433 2.751 2.055 1.00 0.00 C ATOM 283 CG LEU A 17 2.233 1.536 1.535 1.00 0.00 C ATOM 284 CD1 LEU A 17 2.156 1.409 0.019 1.00 0.00 C ATOM 285 CD2 LEU A 17 3.666 1.601 1.997 1.00 0.00 C ATOM 0 H LEU A 17 -0.170 4.252 3.325 1.00 0.00 H new ATOM 0 HA LEU A 17 -0.482 2.498 1.116 1.00 0.00 H new ATOM 0 HB2 LEU A 17 1.632 3.604 1.407 1.00 0.00 H new ATOM 0 HB3 LEU A 17 1.799 3.012 3.048 1.00 0.00 H new ATOM 0 HG LEU A 17 1.775 0.642 1.957 1.00 0.00 H new ATOM 0 HD11 LEU A 17 2.732 0.542 -0.303 1.00 0.00 H new ATOM 0 HD12 LEU A 17 1.116 1.286 -0.283 1.00 0.00 H new ATOM 0 HD13 LEU A 17 2.564 2.308 -0.443 1.00 0.00 H new ATOM 0 HD21 LEU A 17 4.210 0.735 1.619 1.00 0.00 H new ATOM 0 HD22 LEU A 17 4.129 2.513 1.620 1.00 0.00 H new ATOM 0 HD23 LEU A 17 3.697 1.602 3.087 1.00 0.00 H new ATOM 297 N SER A 18 -0.489 1.232 4.174 1.00 0.00 N ATOM 298 CA SER A 18 -0.781 0.012 4.940 1.00 0.00 C ATOM 299 C SER A 18 -2.071 -0.627 4.425 1.00 0.00 C ATOM 300 O SER A 18 -2.063 -1.775 3.972 1.00 0.00 O ATOM 301 CB SER A 18 -0.887 0.308 6.440 1.00 0.00 C ATOM 302 OG SER A 18 0.356 0.743 6.961 1.00 0.00 O ATOM 0 H SER A 18 -0.399 2.075 4.741 1.00 0.00 H new ATOM 0 HA SER A 18 0.044 -0.687 4.801 1.00 0.00 H new ATOM 0 HB2 SER A 18 -1.644 1.073 6.611 1.00 0.00 H new ATOM 0 HB3 SER A 18 -1.214 -0.587 6.969 1.00 0.00 H new ATOM 0 HG SER A 18 0.818 1.289 6.291 1.00 0.00 H new HETATM 308 N B3K A 19 -3.161 0.147 4.443 1.00 0.00 N HETATM 309 CB B3K A 19 -4.425 -0.337 3.955 1.00 0.00 C HETATM 310 CG B3K A 19 -5.506 -0.137 5.040 1.00 0.00 C HETATM 311 CD B3K A 19 -5.320 -1.012 6.274 1.00 0.00 C HETATM 312 CE B3K A 19 -6.406 -0.755 7.308 1.00 0.00 C HETATM 313 CF B3K A 19 -6.234 -1.634 8.540 1.00 0.00 C HETATM 314 NZ B3K A 19 -5.091 -1.193 9.391 1.00 0.00 N HETATM 315 CA B3K A 19 -4.866 0.463 2.725 1.00 0.00 C HETATM 316 C B3K A 19 -4.293 -0.032 1.420 1.00 0.00 C HETATM 317 O B3K A 19 -4.730 -1.058 0.873 1.00 0.00 O HETATM 0 HNZ2 B3K A 19 -4.868 -1.699 10.248 1.00 0.00 H new HETATM 0 HNZ1 B3K A 19 -4.532 -0.385 9.116 1.00 0.00 H new HETATM 0 HG3 B3K A 19 -5.508 0.909 5.347 1.00 0.00 H new HETATM 0 HG2 B3K A 19 -6.484 -0.344 4.605 1.00 0.00 H new HETATM 0 HF2 B3K A 19 -7.151 -1.616 9.128 1.00 0.00 H new HETATM 0 HF1 B3K A 19 -6.076 -2.666 8.229 1.00 0.00 H new HETATM 0 HE3 B3K A 19 -6.385 0.294 7.604 1.00 0.00 H new HETATM 0 HE2 B3K A 19 -7.383 -0.941 6.862 1.00 0.00 H new HETATM 0 HD3 B3K A 19 -5.335 -2.062 5.982 1.00 0.00 H new HETATM 0 HD2 B3K A 19 -4.342 -0.818 6.715 1.00 0.00 H new HETATM 0 HB B3K A 19 -4.309 -1.390 3.700 1.00 0.00 H new HETATM 0 HA2 B3K A 19 -5.954 0.439 2.662 1.00 0.00 H new HETATM 0 HA1 B3K A 19 -4.578 1.505 2.862 1.00 0.00 H new HETATM 0 H B3K A 19 -3.095 0.545 5.380 1.00 0.00 H new ATOM 333 N HIS A 20 -3.247 0.671 0.948 1.00 0.00 N ATOM 334 CA HIS A 20 -2.595 0.391 -0.324 1.00 0.00 C ATOM 335 C HIS A 20 -2.076 -1.052 -0.454 1.00 0.00 C ATOM 336 O HIS A 20 -2.168 -1.669 -1.516 1.00 0.00 O ATOM 337 CB HIS A 20 -1.444 1.348 -0.510 1.00 0.00 C ATOM 338 CG HIS A 20 -0.766 1.131 -1.801 1.00 0.00 C ATOM 339 ND1 HIS A 20 -1.175 1.683 -2.988 1.00 0.00 N ATOM 340 CD2 HIS A 20 0.250 0.305 -2.091 1.00 0.00 C ATOM 341 CE1 HIS A 20 -0.409 1.165 -3.946 1.00 0.00 C ATOM 342 NE2 HIS A 20 0.474 0.336 -3.437 1.00 0.00 N ATOM 0 H HIS A 20 -2.834 1.456 1.452 1.00 0.00 H new ATOM 0 HA HIS A 20 -3.353 0.520 -1.097 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -1.810 2.374 -0.457 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -0.729 1.222 0.303 1.00 0.00 H new ATOM 0 HD1 HIS A 20 -1.925 2.363 -3.113 1.00 0.00 H new ATOM 0 HD2 HIS A 20 0.801 -0.288 -1.376 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -0.501 1.395 -4.997 1.00 0.00 H new ATOM 350 N ILE A 21 -1.483 -1.551 0.609 1.00 0.00 N ATOM 351 CA ILE A 21 -0.911 -2.876 0.600 1.00 0.00 C ATOM 352 C ILE A 21 -1.836 -3.909 1.243 1.00 0.00 C ATOM 353 O ILE A 21 -1.600 -5.111 1.129 1.00 0.00 O ATOM 354 CB ILE A 21 0.525 -2.882 1.195 1.00 0.00 C ATOM 355 CG1 ILE A 21 0.561 -2.670 2.720 1.00 0.00 C ATOM 356 CG2 ILE A 21 1.370 -1.855 0.501 1.00 0.00 C ATOM 357 CD1 ILE A 21 0.675 -3.956 3.512 1.00 0.00 C ATOM 0 H ILE A 21 -1.385 -1.054 1.494 1.00 0.00 H new ATOM 0 HA ILE A 21 -0.811 -3.183 -0.441 1.00 0.00 H new ATOM 0 HB ILE A 21 0.932 -3.878 1.020 1.00 0.00 H new ATOM 0 HG12 ILE A 21 1.404 -2.025 2.968 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -0.343 -2.144 3.026 1.00 0.00 H new ATOM 0 HG21 ILE A 21 2.375 -1.865 0.923 1.00 0.00 H new ATOM 0 HG22 ILE A 21 1.421 -2.085 -0.563 1.00 0.00 H new ATOM 0 HG23 ILE A 21 0.929 -0.868 0.638 1.00 0.00 H new ATOM 0 HD11 ILE A 21 0.695 -3.727 4.577 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -0.181 -4.595 3.294 1.00 0.00 H new ATOM 0 HD13 ILE A 21 1.594 -4.473 3.235 1.00 0.00 H new HETATM 369 N B3K A 22 -2.851 -3.421 1.956 1.00 0.00 N HETATM 370 CB B3K A 22 -3.848 -4.267 2.529 1.00 0.00 C HETATM 371 CG B3K A 22 -3.898 -4.040 4.052 1.00 0.00 C HETATM 372 CD B3K A 22 -3.731 -5.315 4.862 1.00 0.00 C HETATM 373 CE B3K A 22 -3.729 -5.031 6.356 1.00 0.00 C HETATM 374 CF B3K A 22 -3.525 -6.301 7.164 1.00 0.00 C HETATM 375 NZ B3K A 22 -3.501 -6.030 8.628 1.00 0.00 N HETATM 376 CA B3K A 22 -5.233 -3.894 1.971 1.00 0.00 C HETATM 377 C B3K A 22 -5.400 -4.079 0.470 1.00 0.00 C HETATM 378 O B3K A 22 -6.293 -4.828 0.038 1.00 0.00 O HETATM 0 HNZ2 B3K A 22 -3.371 -6.798 9.287 1.00 0.00 H new HETATM 0 HNZ1 B3K A 22 -3.615 -5.077 8.972 1.00 0.00 H new HETATM 0 HG3 B3K A 22 -3.114 -3.336 4.332 1.00 0.00 H new HETATM 0 HG2 B3K A 22 -4.850 -3.577 4.311 1.00 0.00 H new HETATM 0 HF2 B3K A 22 -4.324 -7.007 6.939 1.00 0.00 H new HETATM 0 HF1 B3K A 22 -2.589 -6.774 6.867 1.00 0.00 H new HETATM 0 HE3 B3K A 22 -2.938 -4.318 6.591 1.00 0.00 H new HETATM 0 HE2 B3K A 22 -4.673 -4.565 6.640 1.00 0.00 H new HETATM 0 HD3 B3K A 22 -4.539 -6.007 4.623 1.00 0.00 H new HETATM 0 HD2 B3K A 22 -2.798 -5.805 4.583 1.00 0.00 H new HETATM 0 HB B3K A 22 -3.601 -5.302 2.292 1.00 0.00 H new HETATM 0 HA2 B3K A 22 -5.986 -4.495 2.481 1.00 0.00 H new HETATM 0 HA1 B3K A 22 -5.437 -2.852 2.217 1.00 0.00 H new ATOM 394 N THR A 23 -4.530 -3.424 -0.345 1.00 0.00 N ATOM 395 CA THR A 23 -4.638 -3.526 -1.807 1.00 0.00 C ATOM 396 C THR A 23 -3.653 -4.554 -2.337 1.00 0.00 C ATOM 397 O THR A 23 -4.025 -5.388 -3.170 1.00 0.00 O ATOM 398 CB THR A 23 -4.463 -2.164 -2.538 1.00 0.00 C ATOM 399 OG1 THR A 23 -5.076 -1.115 -1.777 1.00 0.00 O ATOM 400 CG2 THR A 23 -5.095 -2.203 -3.923 1.00 0.00 C ATOM 0 H THR A 23 -3.766 -2.835 -0.014 1.00 0.00 H new ATOM 0 HA THR A 23 -5.655 -3.853 -2.022 1.00 0.00 H new ATOM 0 HB THR A 23 -3.394 -1.974 -2.640 1.00 0.00 H new ATOM 0 HG1 THR A 23 -4.688 -1.094 -0.877 1.00 0.00 H new ATOM 0 HG21 THR A 23 -4.959 -1.239 -4.412 1.00 0.00 H new ATOM 0 HG22 THR A 23 -4.619 -2.983 -4.518 1.00 0.00 H new ATOM 0 HG23 THR A 23 -6.160 -2.416 -3.831 1.00 0.00 H new ATOM 408 N HIS A 24 -2.396 -4.499 -1.865 1.00 0.00 N ATOM 409 CA HIS A 24 -1.390 -5.503 -2.260 1.00 0.00 C ATOM 410 C HIS A 24 -1.830 -6.863 -1.776 1.00 0.00 C ATOM 411 O HIS A 24 -1.511 -7.911 -2.345 1.00 0.00 O ATOM 412 CB HIS A 24 -0.015 -5.171 -1.703 1.00 0.00 C ATOM 413 CG HIS A 24 0.760 -4.227 -2.557 1.00 0.00 C ATOM 414 ND1 HIS A 24 1.771 -4.604 -3.428 1.00 0.00 N ATOM 415 CD2 HIS A 24 0.622 -2.891 -2.719 1.00 0.00 C ATOM 416 CE1 HIS A 24 2.173 -3.503 -4.068 1.00 0.00 C ATOM 417 NE2 HIS A 24 1.505 -2.481 -3.686 1.00 0.00 N ATOM 0 H HIS A 24 -2.055 -3.785 -1.221 1.00 0.00 H new ATOM 0 HA HIS A 24 -1.311 -5.501 -3.347 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -0.129 -4.739 -0.709 1.00 0.00 H new ATOM 0 HB3 HIS A 24 0.554 -6.094 -1.586 1.00 0.00 H new ATOM 0 HD1 HIS A 24 2.139 -5.547 -3.556 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -0.065 -2.256 -2.180 1.00 0.00 H new ATOM 0 HE1 HIS A 24 2.958 -3.479 -4.810 1.00 0.00 H new HETATM 425 N B3Q A 25 -2.567 -6.771 -0.708 1.00 0.00 N HETATM 426 CB B3Q A 25 -3.213 -7.871 -0.064 1.00 0.00 C HETATM 427 CG B3Q A 25 -2.585 -8.209 1.297 1.00 0.00 C HETATM 428 CA B3Q A 25 -4.619 -7.357 0.114 1.00 0.00 C HETATM 429 C B3Q A 25 -5.722 -8.341 -0.204 1.00 0.00 C HETATM 430 O B3Q A 25 -5.528 -9.563 -0.188 1.00 0.00 O HETATM 435 CD B3Q A 25 -1.183 -8.803 1.202 1.00 0.00 C HETATM 438 CE B3Q A 25 -0.117 -7.862 1.734 1.00 0.00 C HETATM 439 NF2 B3Q A 25 0.420 -7.021 0.858 1.00 0.00 N HETATM 441 OF1 B3Q A 25 0.217 -7.891 2.918 1.00 0.00 O HETATM 0 HGA B3Q A 25 -2.545 -7.303 1.902 1.00 0.00 H new HETATM 0 HG B3Q A 25 -3.232 -8.913 1.820 1.00 0.00 H new HETATM 0 HB B3Q A 25 -3.138 -8.795 -0.638 1.00 0.00 H new HETATM 0 HAA B3Q A 25 -4.738 -7.027 1.146 1.00 0.00 H new HETATM 0 HA B3Q A 25 -4.748 -6.478 -0.518 1.00 0.00 H new HETATM 0 H9 B3Q A 25 -1.149 -9.738 1.761 1.00 0.00 H new HETATM 0 H8 B3Q A 25 -0.964 -9.045 0.162 1.00 0.00 H new HETATM 0 H12 B3Q A 25 1.141 -6.365 1.157 1.00 0.00 H new HETATM 0 H11 B3Q A 25 0.111 -7.031 -0.114 1.00 0.00 H new ATOM 445 N ASN A 26 -6.900 -7.775 -0.486 1.00 0.00 N ATOM 446 CA ASN A 26 -8.089 -8.561 -0.824 1.00 0.00 C ATOM 447 C ASN A 26 -8.268 -8.654 -2.337 1.00 0.00 C ATOM 448 O ASN A 26 -7.905 -7.728 -3.069 1.00 0.00 O ATOM 449 CB ASN A 26 -9.340 -7.942 -0.190 1.00 0.00 C ATOM 450 CG ASN A 26 -9.370 -8.102 1.320 1.00 0.00 C ATOM 451 OD1 ASN A 26 -8.872 -7.249 2.056 1.00 0.00 O ATOM 452 ND2 ASN A 26 -9.956 -9.198 1.788 1.00 0.00 N ATOM 0 H ASN A 26 -7.055 -6.767 -0.486 1.00 0.00 H new ATOM 0 HA ASN A 26 -7.950 -9.567 -0.427 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -9.383 -6.882 -0.440 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -10.228 -8.407 -0.619 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -10.007 -9.359 2.794 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -10.356 -9.878 1.142 1.00 0.00 H new ATOM 459 N LYS A 27 -8.828 -9.779 -2.791 1.00 0.00 N ATOM 460 CA LYS A 27 -9.064 -10.016 -4.216 1.00 0.00 C ATOM 461 C LYS A 27 -10.514 -9.700 -4.584 1.00 0.00 C ATOM 462 O LYS A 27 -11.435 -10.003 -3.821 1.00 0.00 O ATOM 463 CB LYS A 27 -8.729 -11.469 -4.572 1.00 0.00 C ATOM 464 CG LYS A 27 -8.214 -11.656 -5.994 1.00 0.00 C ATOM 465 CD LYS A 27 -7.889 -13.113 -6.281 1.00 0.00 C ATOM 466 CE LYS A 27 -7.364 -13.298 -7.696 1.00 0.00 C ATOM 467 NZ LYS A 27 -7.039 -14.721 -7.987 1.00 0.00 N1+ ATOM 0 H LYS A 27 -9.128 -10.544 -2.187 1.00 0.00 H new ATOM 0 HA LYS A 27 -8.414 -9.354 -4.788 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -7.979 -11.840 -3.873 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -9.621 -12.080 -4.436 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -8.963 -11.303 -6.703 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -7.322 -11.047 -6.142 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -7.146 -13.469 -5.567 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -8.783 -13.721 -6.141 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -8.109 -12.943 -8.409 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -6.472 -12.686 -7.835 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -6.685 -14.804 -8.961 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -6.310 -15.053 -7.324 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -7.895 -15.302 -7.880 1.00 0.00 H new ATOM 481 N LYS A 28 -10.697 -9.091 -5.760 1.00 0.00 N ATOM 482 CA LYS A 28 -12.028 -8.724 -6.252 1.00 0.00 C ATOM 483 C LYS A 28 -12.541 -9.751 -7.265 1.00 0.00 C ATOM 484 O LYS A 28 -13.657 -10.254 -7.141 1.00 0.00 O ATOM 485 CB LYS A 28 -12.005 -7.318 -6.881 1.00 0.00 C ATOM 486 CG LYS A 28 -11.845 -6.180 -5.875 1.00 0.00 C ATOM 487 CD LYS A 28 -10.379 -5.908 -5.553 1.00 0.00 C ATOM 488 CE LYS A 28 -10.221 -4.767 -4.555 1.00 0.00 C ATOM 489 NZ LYS A 28 -10.499 -3.438 -5.170 1.00 0.00 N1+ ATOM 0 H LYS A 28 -9.936 -8.841 -6.391 1.00 0.00 H new ATOM 0 HA LYS A 28 -12.709 -8.714 -5.401 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -11.188 -7.268 -7.601 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -12.930 -7.167 -7.438 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -12.303 -5.275 -6.274 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -12.378 -6.429 -4.957 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -9.922 -6.811 -5.148 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -9.844 -5.665 -6.471 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -10.897 -4.925 -3.715 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -9.207 -4.775 -4.154 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -10.379 -2.693 -4.455 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -9.837 -3.274 -5.955 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -11.475 -3.419 -5.530 1.00 0.00 H new HETATM 503 N NH2 A 29 -11.722 -10.062 -8.269 1.00 0.00 N TER 506 NH2 A 29 HETATM 507 ZN ZN A 101 1.806 -0.734 -4.337 1.00 0.00 ZN