USER MOD reduce.3.24.130724 H: found=0, std=0, add=240, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 259 hydrogens (82 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 12 MMO H2 : A 12 MMO N : A 11 LYS C :(H bumps) USER MOD NoAdj-H: A 17 B3D H2 : A 17 B3D N : A 16 SER C :(H bumps) USER MOD NoAdj-H: A 17 B3D H : A 17 B3D N : A 16 SER C :(H bumps) USER MOD NoAdj-H: A 21 HMR H2 : A 21 HMR N : A 20 GLN C :(H bumps) USER MOD NoAdj-H: A 21 HMR H : A 21 HMR N : A 20 GLN C :(H bumps) USER MOD NoAdj-H: A 22 HIS HE2 : A 22 HIS NE2 : A 101 ZNZN :(H bumps) USER MOD NoAdj-H: A 24 HMR H2 : A 24 HMR N : A 23 LYS C :(H bumps) USER MOD NoAdj-H: A 26 HIS HE2 : A 26 HIS NE2 : A 101 ZNZN :(H bumps) USER MOD NoAdj-H: A 27 B3T HNA : A 27 B3T N : A 26 HIS C :(H bumps) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.0226 USER MOD Single : A 11 LYS NZ :NH3+ 168:sc= -0.0234 (180deg=-0.199) USER MOD Single : A 12 MMO NH1 :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 THR OG1 : rot -32:sc= 0.65 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 B3D OE1 : rot 30:sc= 0 USER MOD Single : A 20 GLN : amide:sc= -0.143 X(o=-0.14,f=-0.63) USER MOD Single : A 21 HMR NH1 :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0353) USER MOD Single : A 24 HMR NH1 :NH3+ 180:sc= -0.454 (180deg=-0.454) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 B3T OD1 : rot -107:sc= 1.24 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 -11.385 0.526 4.178 1.00 0.94 N ATOM 2 CA PRO A 1 -10.332 0.118 3.223 1.00 0.45 C ATOM 3 C PRO A 1 -8.953 0.347 3.821 1.00 0.37 C ATOM 4 O PRO A 1 -8.824 0.847 4.938 1.00 0.55 O ATOM 5 CB PRO A 1 -10.490 0.917 1.941 1.00 1.13 C ATOM 6 CG PRO A 1 -11.866 1.467 2.051 1.00 1.31 C ATOM 7 CD PRO A 1 -12.143 1.617 3.528 1.00 1.20 C ATOM 0 H2 PRO A 1 -10.975 0.843 5.057 1.00 0.94 H new ATOM 0 H3 PRO A 1 -11.997 -0.259 4.400 1.00 0.94 H new ATOM 0 HA PRO A 1 -10.434 -0.945 3.005 1.00 0.45 H new ATOM 0 HB2 PRO A 1 -9.745 1.709 1.866 1.00 1.13 H new ATOM 0 HB3 PRO A 1 -10.377 0.288 1.058 1.00 1.13 H new ATOM 0 HG2 PRO A 1 -11.943 2.427 1.541 1.00 1.31 H new ATOM 0 HG3 PRO A 1 -12.591 0.799 1.585 1.00 1.31 H new ATOM 0 HD2 PRO A 1 -11.820 2.592 3.892 1.00 1.20 H new ATOM 0 HD3 PRO A 1 -13.209 1.535 3.739 1.00 1.20 H new ATOM 17 N PHE A 2 -7.926 -0.033 3.079 1.00 0.25 N ATOM 18 CA PHE A 2 -6.557 0.128 3.526 1.00 0.26 C ATOM 19 C PHE A 2 -5.880 1.209 2.695 1.00 0.26 C ATOM 20 O PHE A 2 -5.760 1.069 1.479 1.00 0.37 O ATOM 21 CB PHE A 2 -5.792 -1.189 3.391 1.00 0.34 C ATOM 22 CG PHE A 2 -6.476 -2.351 4.052 1.00 0.32 C ATOM 23 CD1 PHE A 2 -7.291 -3.200 3.319 1.00 0.31 C ATOM 24 CD2 PHE A 2 -6.306 -2.591 5.404 1.00 0.39 C ATOM 25 CE1 PHE A 2 -7.922 -4.268 3.924 1.00 0.32 C ATOM 26 CE2 PHE A 2 -6.935 -3.658 6.014 1.00 0.41 C ATOM 27 CZ PHE A 2 -7.745 -4.497 5.274 1.00 0.35 C ATOM 0 H PHE A 2 -8.019 -0.459 2.157 1.00 0.25 H new ATOM 0 HA PHE A 2 -6.557 0.420 4.576 1.00 0.26 H new ATOM 0 HB2 PHE A 2 -5.654 -1.413 2.333 1.00 0.34 H new ATOM 0 HB3 PHE A 2 -4.799 -1.069 3.823 1.00 0.34 H new ATOM 0 HD1 PHE A 2 -7.434 -3.024 2.263 1.00 0.31 H new ATOM 0 HD2 PHE A 2 -5.675 -1.937 5.988 1.00 0.39 H new ATOM 0 HE1 PHE A 2 -8.553 -4.924 3.342 1.00 0.32 H new ATOM 0 HE2 PHE A 2 -6.794 -3.837 7.070 1.00 0.41 H new ATOM 0 HZ PHE A 2 -8.239 -5.331 5.751 1.00 0.35 H new HETATM 37 N 9KK A 3 -5.436 2.303 3.322 1.00 0.29 N HETATM 38 CE 9KK A 3 -5.763 8.363 2.094 1.00 0.99 C HETATM 39 CD 9KK A 3 -6.180 7.085 2.785 1.00 0.93 C HETATM 40 CG 9KK A 3 -5.283 5.938 2.354 1.00 0.85 C HETATM 41 CB 9KK A 3 -5.660 4.644 3.055 1.00 0.45 C HETATM 42 CA 9KK A 3 -4.879 3.424 2.556 1.00 0.31 C HETATM 43 CM 9KK A 3 -5.486 2.372 4.799 1.00 0.43 C HETATM 44 C 9KK A 3 -3.383 3.611 2.770 1.00 0.39 C HETATM 45 O 9KK A 3 -2.879 3.557 3.896 1.00 0.68 O ATOM 59 N CYS A 4 -2.677 3.822 1.674 1.00 0.22 N ATOM 60 CA CYS A 4 -1.256 4.080 1.722 1.00 0.30 C ATOM 61 C CYS A 4 -1.000 5.498 2.215 1.00 0.67 C ATOM 62 O CYS A 4 -1.176 6.466 1.473 1.00 1.71 O ATOM 63 CB CYS A 4 -0.623 3.882 0.347 1.00 0.29 C ATOM 64 SG CYS A 4 1.132 4.285 0.318 1.00 0.40 S ATOM 0 H CYS A 4 -3.072 3.819 0.734 1.00 0.22 H new ATOM 0 HA CYS A 4 -0.801 3.372 2.415 1.00 0.30 H new ATOM 0 HB2 CYS A 4 -0.758 2.846 0.037 1.00 0.29 H new ATOM 0 HB3 CYS A 4 -1.145 4.503 -0.381 1.00 0.29 H new ATOM 69 N THR A 5 -0.583 5.615 3.464 1.00 0.40 N ATOM 70 CA THR A 5 -0.341 6.909 4.074 1.00 0.47 C ATOM 71 C THR A 5 1.126 7.315 3.941 1.00 0.41 C ATOM 72 O THR A 5 1.761 7.728 4.911 1.00 0.54 O ATOM 73 CB THR A 5 -0.748 6.888 5.559 1.00 0.82 C ATOM 74 OG1 THR A 5 -0.245 5.698 6.185 1.00 1.39 O ATOM 75 CG2 THR A 5 -2.261 6.938 5.706 1.00 1.47 C ATOM 0 H THR A 5 -0.404 4.821 4.079 1.00 0.40 H new ATOM 0 HA THR A 5 -0.950 7.645 3.548 1.00 0.47 H new ATOM 0 HB THR A 5 -0.321 7.766 6.044 1.00 0.82 H new ATOM 0 HG1 THR A 5 -0.505 5.690 7.130 1.00 1.39 H new ATOM 0 HG21 THR A 5 -2.525 6.922 6.764 1.00 1.47 H new ATOM 0 HG22 THR A 5 -2.641 7.853 5.251 1.00 1.47 H new ATOM 0 HG23 THR A 5 -2.704 6.075 5.209 1.00 1.47 H new ATOM 83 N TRP A 6 1.662 7.180 2.736 1.00 0.37 N ATOM 84 CA TRP A 6 3.046 7.535 2.471 1.00 0.47 C ATOM 85 C TRP A 6 3.141 9.011 2.099 1.00 0.61 C ATOM 86 O TRP A 6 2.211 9.566 1.517 1.00 0.63 O ATOM 87 CB TRP A 6 3.606 6.658 1.348 1.00 0.47 C ATOM 88 CG TRP A 6 5.078 6.820 1.115 1.00 0.60 C ATOM 89 CD1 TRP A 6 5.682 7.715 0.284 1.00 0.73 C ATOM 90 CD2 TRP A 6 6.127 6.053 1.710 1.00 0.67 C ATOM 91 NE1 TRP A 6 7.045 7.557 0.330 1.00 0.85 N ATOM 92 CE2 TRP A 6 7.343 6.540 1.198 1.00 0.82 C ATOM 93 CE3 TRP A 6 6.155 5.004 2.628 1.00 0.68 C ATOM 94 CZ2 TRP A 6 8.575 6.009 1.576 1.00 0.94 C ATOM 95 CZ3 TRP A 6 7.375 4.477 3.001 1.00 0.82 C ATOM 96 CH2 TRP A 6 8.569 4.980 2.476 1.00 0.94 C ATOM 0 H TRP A 6 1.156 6.826 1.925 1.00 0.37 H new ATOM 0 HA TRP A 6 3.639 7.365 3.370 1.00 0.47 H new ATOM 0 HB2 TRP A 6 3.400 5.613 1.581 1.00 0.47 H new ATOM 0 HB3 TRP A 6 3.076 6.889 0.424 1.00 0.47 H new ATOM 0 HD1 TRP A 6 5.164 8.443 -0.323 1.00 0.73 H new ATOM 0 HE1 TRP A 6 7.724 8.107 -0.196 1.00 0.85 H new ATOM 0 HE3 TRP A 6 5.238 4.610 3.040 1.00 0.68 H new ATOM 0 HZ2 TRP A 6 9.499 6.396 1.173 1.00 0.94 H new ATOM 0 HZ3 TRP A 6 7.408 3.663 3.710 1.00 0.82 H new ATOM 0 HH2 TRP A 6 9.507 4.546 2.788 1.00 0.94 H new HETATM 107 N AIB A 7 4.259 9.631 2.459 1.00 0.79 N HETATM 108 CA AIB A 7 4.522 11.044 2.155 1.00 0.99 C HETATM 109 C AIB A 7 4.429 11.278 0.637 1.00 0.94 C HETATM 110 O AIB A 7 5.258 10.781 -0.125 1.00 0.94 O HETATM 111 CB1 AIB A 7 5.915 11.402 2.632 1.00 1.21 C HETATM 112 CB2 AIB A 7 3.545 11.932 2.905 1.00 1.13 C HETATM 0 H AIB A 7 5.013 9.173 2.971 1.00 0.79 H new HETATM 0 HB11 AIB A 7 6.118 12.450 2.410 1.00 1.21 H new HETATM 0 HB12 AIB A 7 5.984 11.239 3.708 1.00 1.21 H new HETATM 0 HB13 AIB A 7 6.646 10.775 2.122 1.00 1.21 H new HETATM 0 HB21 AIB A 7 3.750 12.977 2.672 1.00 1.13 H new HETATM 0 HB22 AIB A 7 2.526 11.686 2.605 1.00 1.13 H new HETATM 0 HB23 AIB A 7 3.657 11.771 3.977 1.00 1.13 H new ATOM 120 N GLY A 8 3.424 12.029 0.203 1.00 0.95 N ATOM 121 CA GLY A 8 3.274 12.315 -1.209 1.00 0.93 C ATOM 122 C GLY A 8 2.378 11.312 -1.902 1.00 0.76 C ATOM 123 O GLY A 8 2.177 11.374 -3.116 1.00 0.83 O ATOM 0 H GLY A 8 2.712 12.444 0.804 1.00 0.95 H new ATOM 0 HA2 GLY A 8 2.861 13.316 -1.334 1.00 0.93 H new ATOM 0 HA3 GLY A 8 4.255 12.313 -1.685 1.00 0.93 H new ATOM 127 N CYS A 9 1.835 10.390 -1.129 1.00 0.61 N ATOM 128 CA CYS A 9 0.976 9.356 -1.663 1.00 0.55 C ATOM 129 C CYS A 9 -0.369 9.385 -0.944 1.00 0.92 C ATOM 130 O CYS A 9 -0.592 10.219 -0.064 1.00 1.94 O ATOM 131 CB CYS A 9 1.645 7.994 -1.488 1.00 0.42 C ATOM 132 SG CYS A 9 1.013 6.687 -2.566 1.00 0.36 S ATOM 0 H CYS A 9 1.977 10.339 -0.120 1.00 0.61 H new ATOM 0 HA CYS A 9 0.809 9.532 -2.726 1.00 0.55 H new ATOM 0 HB2 CYS A 9 2.714 8.106 -1.667 1.00 0.42 H new ATOM 0 HB3 CYS A 9 1.526 7.678 -0.452 1.00 0.42 H new ATOM 137 N GLY A 10 -1.256 8.478 -1.316 1.00 0.51 N ATOM 138 CA GLY A 10 -2.574 8.433 -0.717 1.00 0.65 C ATOM 139 C GLY A 10 -3.540 7.604 -1.537 1.00 0.58 C ATOM 140 O GLY A 10 -4.583 8.092 -1.971 1.00 0.90 O ATOM 0 H GLY A 10 -1.086 7.767 -2.027 1.00 0.51 H new ATOM 0 HA2 GLY A 10 -2.502 8.017 0.288 1.00 0.65 H new ATOM 0 HA3 GLY A 10 -2.961 9.447 -0.616 1.00 0.65 H new ATOM 144 N LYS A 11 -3.182 6.347 -1.753 1.00 0.37 N ATOM 145 CA LYS A 11 -3.984 5.441 -2.567 1.00 0.28 C ATOM 146 C LYS A 11 -4.757 4.473 -1.670 1.00 0.22 C ATOM 147 O LYS A 11 -4.258 4.080 -0.617 1.00 0.28 O ATOM 148 CB LYS A 11 -3.075 4.667 -3.531 1.00 0.36 C ATOM 149 CG LYS A 11 -2.270 5.557 -4.472 1.00 0.42 C ATOM 150 CD LYS A 11 -3.172 6.399 -5.364 1.00 0.67 C ATOM 151 CE LYS A 11 -2.367 7.273 -6.316 1.00 1.05 C ATOM 152 NZ LYS A 11 -1.523 6.473 -7.244 1.00 1.40 N1+ ATOM 0 H LYS A 11 -2.334 5.927 -1.373 1.00 0.37 H new ATOM 0 HA LYS A 11 -4.701 6.022 -3.148 1.00 0.28 H new ATOM 0 HB2 LYS A 11 -2.387 4.052 -2.951 1.00 0.36 H new ATOM 0 HB3 LYS A 11 -3.687 3.987 -4.124 1.00 0.36 H new ATOM 0 HG2 LYS A 11 -1.623 6.212 -3.888 1.00 0.42 H new ATOM 0 HG3 LYS A 11 -1.622 4.938 -5.092 1.00 0.42 H new ATOM 0 HD2 LYS A 11 -3.829 5.745 -5.938 1.00 0.67 H new ATOM 0 HD3 LYS A 11 -3.811 7.028 -4.745 1.00 0.67 H new ATOM 0 HE2 LYS A 11 -3.048 7.897 -6.895 1.00 1.05 H new ATOM 0 HE3 LYS A 11 -1.731 7.945 -5.739 1.00 1.05 H new ATOM 0 HZ1 LYS A 11 -1.155 7.089 -7.997 1.00 1.40 H new ATOM 0 HZ2 LYS A 11 -0.728 6.056 -6.718 1.00 1.40 H new ATOM 0 HZ3 LYS A 11 -2.095 5.714 -7.666 1.00 1.40 H new HETATM 166 N MMO A 12 -5.981 4.072 -2.063 1.00 0.18 N HETATM 167 CA MMO A 12 -6.803 3.193 -1.209 1.00 0.17 C HETATM 168 C MMO A 12 -7.089 1.835 -1.849 1.00 0.14 C HETATM 169 O MMO A 12 -7.532 1.742 -2.997 1.00 0.25 O HETATM 170 CB MMO A 12 -8.109 3.964 -0.993 1.00 0.28 C HETATM 171 CG MMO A 12 -7.935 5.301 -0.289 1.00 0.38 C HETATM 172 CD MMO A 12 -9.275 5.979 -0.058 1.00 0.55 C HETATM 173 NE MMO A 12 -9.124 7.321 0.501 1.00 1.09 N HETATM 174 CZ MMO A 12 -9.902 7.818 1.461 1.00 1.58 C HETATM 175 NH2 MMO A 12 -10.869 7.078 1.987 1.00 1.59 N HETATM 176 NH1 MMO A 12 -9.710 9.055 1.897 1.00 2.55 N HETATM 177 CN MMO A 12 -6.501 4.505 -3.380 1.00 0.27 C HETATM 0 HH22 MMO A 12 -11.463 7.462 2.722 1.00 1.59 H new HETATM 0 HH21 MMO A 12 -11.019 6.125 1.656 1.00 1.59 H new HETATM 0 HH11 MMO A 12 -10.390 9.268 2.627 1.00 2.55 H new HETATM 0 HCG2 MMO A 12 -7.432 5.149 0.666 1.00 0.38 H new HETATM 0 HCG1 MMO A 12 -7.295 5.949 -0.887 1.00 0.38 H new HETATM 0 HCD2 MMO A 12 -9.818 6.039 -1.001 1.00 0.55 H new HETATM 0 HCD1 MMO A 12 -9.877 5.371 0.618 1.00 0.55 H new HETATM 0 HCB2 MMO A 12 -8.581 4.134 -1.960 1.00 0.28 H new HETATM 0 HCB1 MMO A 12 -8.791 3.345 -0.410 1.00 0.28 H new HETATM 0 HE MMO A 12 -8.378 7.912 0.134 1.00 1.09 H new HETATM 0 HC3 MMO A 12 -6.691 3.630 -4.002 1.00 0.27 H new HETATM 0 HC2 MMO A 12 -7.429 5.060 -3.240 1.00 0.27 H new HETATM 0 HC1 MMO A 12 -5.766 5.145 -3.869 1.00 0.27 H new HETATM 0 HA MMO A 12 -6.280 2.965 -0.280 1.00 0.17 H new ATOM 193 N PHE A 13 -6.850 0.784 -1.085 1.00 0.13 N ATOM 194 CA PHE A 13 -6.987 -0.578 -1.575 1.00 0.12 C ATOM 195 C PHE A 13 -7.943 -1.370 -0.691 1.00 0.16 C ATOM 196 O PHE A 13 -8.066 -1.100 0.502 1.00 0.32 O ATOM 197 CB PHE A 13 -5.612 -1.249 -1.609 1.00 0.18 C ATOM 198 CG PHE A 13 -4.625 -0.523 -2.475 1.00 0.23 C ATOM 199 CD1 PHE A 13 -4.472 -0.858 -3.809 1.00 0.27 C ATOM 200 CD2 PHE A 13 -3.862 0.509 -1.954 1.00 0.28 C ATOM 201 CE1 PHE A 13 -3.577 -0.176 -4.608 1.00 0.33 C ATOM 202 CE2 PHE A 13 -2.964 1.191 -2.746 1.00 0.35 C ATOM 203 CZ PHE A 13 -2.821 0.851 -4.075 1.00 0.36 C ATOM 0 H PHE A 13 -6.556 0.849 -0.110 1.00 0.13 H new ATOM 0 HA PHE A 13 -7.399 -0.554 -2.584 1.00 0.12 H new ATOM 0 HB2 PHE A 13 -5.219 -1.311 -0.594 1.00 0.18 H new ATOM 0 HB3 PHE A 13 -5.722 -2.271 -1.971 1.00 0.18 H new ATOM 0 HD1 PHE A 13 -5.059 -1.661 -4.229 1.00 0.27 H new ATOM 0 HD2 PHE A 13 -3.972 0.782 -0.915 1.00 0.28 H new ATOM 0 HE1 PHE A 13 -3.467 -0.444 -5.648 1.00 0.33 H new ATOM 0 HE2 PHE A 13 -2.373 1.991 -2.326 1.00 0.35 H new ATOM 0 HZ PHE A 13 -2.120 1.386 -4.698 1.00 0.36 H new ATOM 213 N THR A 14 -8.620 -2.342 -1.280 1.00 0.20 N ATOM 214 CA THR A 14 -9.586 -3.150 -0.547 1.00 0.26 C ATOM 215 C THR A 14 -8.926 -4.417 -0.002 1.00 0.18 C ATOM 216 O THR A 14 -9.557 -5.220 0.684 1.00 0.32 O ATOM 217 CB THR A 14 -10.804 -3.512 -1.435 1.00 0.46 C ATOM 218 OG1 THR A 14 -11.764 -4.272 -0.687 1.00 1.31 O ATOM 219 CG2 THR A 14 -10.380 -4.300 -2.668 1.00 0.93 C ATOM 0 H THR A 14 -8.520 -2.592 -2.264 1.00 0.20 H new ATOM 0 HA THR A 14 -9.947 -2.557 0.293 1.00 0.26 H new ATOM 0 HB THR A 14 -11.258 -2.577 -1.762 1.00 0.46 H new ATOM 0 HG1 THR A 14 -11.299 -4.823 -0.023 1.00 1.31 H new ATOM 0 HG21 THR A 14 -11.258 -4.537 -3.268 1.00 0.93 H new ATOM 0 HG22 THR A 14 -9.686 -3.703 -3.260 1.00 0.93 H new ATOM 0 HG23 THR A 14 -9.891 -5.224 -2.359 1.00 0.93 H new ATOM 227 N ARG A 15 -7.646 -4.580 -0.303 1.00 0.16 N ATOM 228 CA ARG A 15 -6.879 -5.709 0.195 1.00 0.16 C ATOM 229 C ARG A 15 -5.584 -5.225 0.822 1.00 0.14 C ATOM 230 O ARG A 15 -4.804 -4.513 0.187 1.00 0.14 O ATOM 231 CB ARG A 15 -6.565 -6.692 -0.932 1.00 0.29 C ATOM 232 CG ARG A 15 -7.788 -7.383 -1.513 1.00 0.31 C ATOM 233 CD ARG A 15 -7.392 -8.380 -2.586 1.00 0.92 C ATOM 234 NE ARG A 15 -8.543 -9.081 -3.152 1.00 1.27 N ATOM 235 CZ ARG A 15 -8.444 -10.071 -4.037 1.00 1.98 C ATOM 236 NH1 ARG A 15 -7.249 -10.473 -4.455 1.00 2.51 N1+ ATOM 237 NH2 ARG A 15 -9.540 -10.655 -4.507 1.00 2.55 N ATOM 0 H ARG A 15 -7.115 -3.940 -0.893 1.00 0.16 H new ATOM 0 HA ARG A 15 -7.478 -6.220 0.949 1.00 0.16 H new ATOM 0 HB2 ARG A 15 -6.049 -6.159 -1.731 1.00 0.29 H new ATOM 0 HB3 ARG A 15 -5.877 -7.450 -0.557 1.00 0.29 H new ATOM 0 HG2 ARG A 15 -8.332 -7.895 -0.719 1.00 0.31 H new ATOM 0 HG3 ARG A 15 -8.464 -6.639 -1.935 1.00 0.31 H new ATOM 0 HD2 ARG A 15 -6.860 -7.859 -3.382 1.00 0.92 H new ATOM 0 HD3 ARG A 15 -6.699 -9.108 -2.163 1.00 0.92 H new ATOM 0 HE ARG A 15 -9.475 -8.796 -2.852 1.00 1.27 H new ATOM 0 HH11 ARG A 15 -6.406 -10.023 -4.098 1.00 2.51 H new ATOM 0 HH12 ARG A 15 -7.174 -11.231 -5.133 1.00 2.51 H new ATOM 0 HH21 ARG A 15 -10.459 -10.345 -4.190 1.00 2.55 H new ATOM 0 HH22 ARG A 15 -9.463 -11.413 -5.185 1.00 2.55 H new ATOM 251 N SER A 16 -5.366 -5.620 2.070 1.00 0.15 N ATOM 252 CA SER A 16 -4.174 -5.230 2.808 1.00 0.17 C ATOM 253 C SER A 16 -2.943 -5.848 2.162 1.00 0.15 C ATOM 254 O SER A 16 -1.863 -5.261 2.162 1.00 0.17 O ATOM 255 CB SER A 16 -4.290 -5.660 4.275 1.00 0.24 C ATOM 256 OG SER A 16 -3.225 -5.141 5.054 1.00 1.27 O ATOM 0 H SER A 16 -6.006 -6.216 2.595 1.00 0.15 H new ATOM 0 HA SER A 16 -4.077 -4.145 2.779 1.00 0.17 H new ATOM 0 HB2 SER A 16 -5.241 -5.316 4.682 1.00 0.24 H new ATOM 0 HB3 SER A 16 -4.291 -6.748 4.337 1.00 0.24 H new ATOM 0 HG SER A 16 -3.328 -5.432 5.984 1.00 1.27 H new HETATM 262 OE1 B3D A 17 0.138 -9.205 3.005 1.00 2.20 O HETATM 263 CD B3D A 17 -1.087 -8.967 2.940 1.00 1.42 C HETATM 264 OE2 B3D A 17 -1.765 -8.646 3.943 1.00 2.21 O HETATM 265 CG B3D A 17 -1.777 -9.077 1.592 1.00 0.28 C HETATM 266 CB B3D A 17 -2.032 -7.708 0.936 1.00 0.19 C HETATM 267 N B3D A 17 -3.112 -7.040 1.608 1.00 0.15 N HETATM 268 CA B3D A 17 -2.379 -7.968 -0.530 1.00 0.16 C HETATM 269 C B3D A 17 -1.916 -6.873 -1.454 1.00 0.15 C HETATM 270 O B3D A 17 -0.718 -6.679 -1.674 1.00 0.20 O HETATM 0 HG3 B3D A 17 -2.727 -9.597 1.717 1.00 0.28 H new HETATM 0 HG2 B3D A 17 -1.166 -9.685 0.925 1.00 0.28 H new HETATM 0 HE1 B3D A 17 0.355 -9.566 3.890 1.00 2.20 H new HETATM 0 HB B3D A 17 -1.154 -7.066 1.006 1.00 0.19 H new HETATM 0 HA2 B3D A 17 -1.929 -8.911 -0.841 1.00 0.16 H new HETATM 0 HA1 B3D A 17 -3.459 -8.083 -0.626 1.00 0.16 H new ATOM 277 N GLU A 18 -2.884 -6.122 -1.972 1.00 0.14 N ATOM 278 CA GLU A 18 -2.611 -5.056 -2.922 1.00 0.21 C ATOM 279 C GLU A 18 -1.986 -3.848 -2.243 1.00 0.15 C ATOM 280 O GLU A 18 -1.169 -3.159 -2.842 1.00 0.18 O ATOM 281 CB GLU A 18 -3.891 -4.635 -3.638 1.00 0.39 C ATOM 282 CG GLU A 18 -4.469 -5.716 -4.531 1.00 0.56 C ATOM 283 CD GLU A 18 -3.443 -6.291 -5.485 1.00 1.75 C ATOM 284 OE1 GLU A 18 -3.305 -7.530 -5.537 1.00 2.68 O ATOM 285 OE2 GLU A 18 -2.757 -5.509 -6.178 1.00 2.01 O1- ATOM 0 H GLU A 18 -3.872 -6.236 -1.745 1.00 0.14 H new ATOM 0 HA GLU A 18 -1.900 -5.446 -3.651 1.00 0.21 H new ATOM 0 HB2 GLU A 18 -4.637 -4.351 -2.895 1.00 0.39 H new ATOM 0 HB3 GLU A 18 -3.687 -3.749 -4.239 1.00 0.39 H new ATOM 0 HG2 GLU A 18 -4.873 -6.517 -3.912 1.00 0.56 H new ATOM 0 HG3 GLU A 18 -5.301 -5.304 -5.102 1.00 0.56 H new ATOM 292 N LEU A 19 -2.379 -3.584 -1.007 1.00 0.15 N ATOM 293 CA LEU A 19 -1.823 -2.466 -0.260 1.00 0.17 C ATOM 294 C LEU A 19 -0.343 -2.708 0.017 1.00 0.16 C ATOM 295 O LEU A 19 0.495 -1.866 -0.295 1.00 0.19 O ATOM 296 CB LEU A 19 -2.617 -2.260 1.045 1.00 0.22 C ATOM 297 CG LEU A 19 -2.205 -1.075 1.940 1.00 0.31 C ATOM 298 CD1 LEU A 19 -1.017 -1.434 2.817 1.00 0.69 C ATOM 299 CD2 LEU A 19 -1.894 0.163 1.109 1.00 0.86 C ATOM 0 H LEU A 19 -3.079 -4.127 -0.501 1.00 0.15 H new ATOM 0 HA LEU A 19 -1.907 -1.554 -0.852 1.00 0.17 H new ATOM 0 HB2 LEU A 19 -3.668 -2.138 0.785 1.00 0.22 H new ATOM 0 HB3 LEU A 19 -2.539 -3.173 1.636 1.00 0.22 H new ATOM 0 HG LEU A 19 -3.052 -0.848 2.587 1.00 0.31 H new ATOM 0 HD11 LEU A 19 -0.750 -0.578 3.437 1.00 0.69 H new ATOM 0 HD12 LEU A 19 -1.278 -2.277 3.456 1.00 0.69 H new ATOM 0 HD13 LEU A 19 -0.169 -1.705 2.188 1.00 0.69 H new ATOM 0 HD21 LEU A 19 -1.607 0.981 1.769 1.00 0.86 H new ATOM 0 HD22 LEU A 19 -1.075 -0.055 0.424 1.00 0.86 H new ATOM 0 HD23 LEU A 19 -2.778 0.450 0.539 1.00 0.86 H new ATOM 311 N GLN A 20 -0.028 -3.866 0.583 1.00 0.16 N ATOM 312 CA GLN A 20 1.349 -4.200 0.922 1.00 0.21 C ATOM 313 C GLN A 20 2.203 -4.348 -0.331 1.00 0.16 C ATOM 314 O GLN A 20 3.263 -3.728 -0.444 1.00 0.16 O ATOM 315 CB GLN A 20 1.411 -5.481 1.755 1.00 0.30 C ATOM 316 CG GLN A 20 2.805 -5.799 2.279 1.00 0.37 C ATOM 317 CD GLN A 20 3.383 -4.679 3.126 1.00 1.09 C ATOM 318 OE1 GLN A 20 3.178 -4.637 4.339 1.00 1.82 O ATOM 319 NE2 GLN A 20 4.106 -3.761 2.499 1.00 1.83 N ATOM 0 H GLN A 20 -0.708 -4.590 0.817 1.00 0.16 H new ATOM 0 HA GLN A 20 1.750 -3.379 1.516 1.00 0.21 H new ATOM 0 HB2 GLN A 20 0.727 -5.390 2.598 1.00 0.30 H new ATOM 0 HB3 GLN A 20 1.060 -6.316 1.149 1.00 0.30 H new ATOM 0 HG2 GLN A 20 2.766 -6.713 2.871 1.00 0.37 H new ATOM 0 HG3 GLN A 20 3.470 -5.992 1.437 1.00 0.37 H new ATOM 0 HE21 GLN A 20 4.254 -3.829 1.492 1.00 1.83 H new ATOM 0 HE22 GLN A 20 4.514 -2.987 3.024 1.00 1.83 H new HETATM 328 N HMR A 21 1.755 -5.166 -1.276 1.00 0.18 N HETATM 329 CA HMR A 21 2.503 -5.353 -2.491 1.00 0.19 C HETATM 330 CB HMR A 21 2.804 -6.845 -2.674 1.00 0.29 C HETATM 331 CG HMR A 21 3.601 -7.435 -1.526 1.00 0.51 C HETATM 332 CD HMR A 21 3.863 -8.919 -1.719 1.00 0.94 C HETATM 333 NE HMR A 21 4.618 -9.478 -0.601 1.00 1.75 N HETATM 334 CZ HMR A 21 4.857 -10.776 -0.434 1.00 2.14 C HETATM 335 NH1 HMR A 21 4.401 -11.658 -1.314 1.00 1.94 N HETATM 336 NH2 HMR A 21 5.546 -11.192 0.621 1.00 3.01 N HETATM 337 C HMR A 21 2.111 -3.515 -4.162 1.00 0.17 C HETATM 338 O HMR A 21 3.077 -3.332 -4.910 1.00 0.27 O HETATM 339 CH2 HMR A 21 1.712 -4.892 -3.711 1.00 0.16 C HETATM 0 HH22 HMR A 21 5.730 -12.187 0.750 1.00 3.01 H new HETATM 0 HH21 HMR A 21 5.892 -10.517 1.303 1.00 3.01 H new HETATM 0 HH1 HMR A 21 4.677 -12.598 -1.028 1.00 1.94 H new HETATM 0 HG3 HMR A 21 4.551 -6.908 -1.435 1.00 0.51 H new HETATM 0 HG2 HMR A 21 3.060 -7.281 -0.592 1.00 0.51 H new HETATM 0 HE HMR A 21 4.986 -8.832 0.097 1.00 1.75 H new HETATM 0 HD3 HMR A 21 2.915 -9.447 -1.820 1.00 0.94 H new HETATM 0 HD2 HMR A 21 4.414 -9.075 -2.646 1.00 0.94 H new HETATM 0 HC2 HMR A 21 1.864 -5.598 -4.528 1.00 0.16 H new HETATM 0 HC1 HMR A 21 0.648 -4.901 -3.476 1.00 0.16 H new HETATM 0 HB3 HMR A 21 1.865 -7.390 -2.775 1.00 0.29 H new HETATM 0 HB2 HMR A 21 3.356 -6.987 -3.603 1.00 0.29 H new HETATM 0 HA HMR A 21 3.417 -4.765 -2.410 1.00 0.19 H new ATOM 355 N HIS A 22 1.360 -2.537 -3.680 1.00 0.15 N ATOM 356 CA HIS A 22 1.616 -1.141 -3.964 1.00 0.15 C ATOM 357 C HIS A 22 2.760 -0.616 -3.100 1.00 0.13 C ATOM 358 O HIS A 22 3.735 -0.081 -3.629 1.00 0.12 O ATOM 359 CB HIS A 22 0.341 -0.315 -3.732 1.00 0.20 C ATOM 360 CG HIS A 22 0.585 1.160 -3.641 1.00 0.16 C ATOM 361 ND1 HIS A 22 0.462 2.052 -4.702 1.00 0.20 N ATOM 362 CD2 HIS A 22 1.015 1.890 -2.583 1.00 0.17 C ATOM 363 CE1 HIS A 22 0.834 3.267 -4.256 1.00 0.21 C ATOM 364 NE2 HIS A 22 1.169 3.187 -2.993 1.00 0.18 N ATOM 0 H HIS A 22 0.552 -2.695 -3.078 1.00 0.15 H new ATOM 0 HA HIS A 22 1.910 -1.046 -5.009 1.00 0.15 H new ATOM 0 HB2 HIS A 22 -0.359 -0.509 -4.545 1.00 0.20 H new ATOM 0 HB3 HIS A 22 -0.137 -0.652 -2.812 1.00 0.20 H new ATOM 0 HD1 HIS A 22 0.147 1.827 -5.646 1.00 0.20 H new ATOM 0 HD2 HIS A 22 1.204 1.514 -1.588 1.00 0.17 H new ATOM 0 HE1 HIS A 22 0.853 4.169 -4.849 1.00 0.21 H new ATOM 372 N LYS A 23 2.632 -0.780 -1.773 1.00 0.18 N ATOM 373 CA LYS A 23 3.606 -0.231 -0.824 1.00 0.19 C ATOM 374 C LYS A 23 5.008 -0.625 -1.250 1.00 0.17 C ATOM 375 O LYS A 23 5.929 0.197 -1.260 1.00 0.18 O ATOM 376 CB LYS A 23 3.322 -0.724 0.599 1.00 0.27 C ATOM 377 CG LYS A 23 3.981 0.116 1.683 1.00 0.73 C ATOM 378 CD LYS A 23 3.255 1.442 1.876 1.00 0.61 C ATOM 379 CE LYS A 23 3.962 2.331 2.890 1.00 0.85 C ATOM 380 NZ LYS A 23 3.971 1.738 4.255 1.00 1.01 N1+ ATOM 0 H LYS A 23 1.863 -1.288 -1.336 1.00 0.18 H new ATOM 0 HA LYS A 23 3.521 0.856 -0.825 1.00 0.19 H new ATOM 0 HB2 LYS A 23 2.244 -0.731 0.763 1.00 0.27 H new ATOM 0 HB3 LYS A 23 3.665 -1.754 0.692 1.00 0.27 H new ATOM 0 HG2 LYS A 23 3.986 -0.438 2.622 1.00 0.73 H new ATOM 0 HG3 LYS A 23 5.021 0.304 1.418 1.00 0.73 H new ATOM 0 HD2 LYS A 23 3.188 1.962 0.921 1.00 0.61 H new ATOM 0 HD3 LYS A 23 2.234 1.253 2.208 1.00 0.61 H new ATOM 0 HE2 LYS A 23 4.988 2.504 2.565 1.00 0.85 H new ATOM 0 HE3 LYS A 23 3.470 3.303 2.922 1.00 0.85 H new ATOM 0 HZ1 LYS A 23 4.371 2.422 4.928 1.00 1.01 H new ATOM 0 HZ2 LYS A 23 2.998 1.503 4.538 1.00 1.01 H new ATOM 0 HZ3 LYS A 23 4.550 0.874 4.254 1.00 1.01 H new HETATM 394 N HMR A 24 5.157 -1.884 -1.623 1.00 0.18 N HETATM 395 CA HMR A 24 6.414 -2.372 -2.106 1.00 0.20 C HETATM 396 CB HMR A 24 6.569 -3.843 -1.699 1.00 0.30 C HETATM 397 CG HMR A 24 7.927 -4.433 -2.021 1.00 0.34 C HETATM 398 CD HMR A 24 7.892 -5.950 -1.975 1.00 0.50 C HETATM 399 NE HMR A 24 7.057 -6.506 -3.038 1.00 0.95 N HETATM 400 CZ HMR A 24 6.904 -7.810 -3.260 1.00 1.35 C HETATM 401 NH1 HMR A 24 6.131 -8.226 -4.254 1.00 1.85 N HETATM 402 NH2 HMR A 24 7.522 -8.696 -2.489 1.00 1.46 N HETATM 403 C HMR A 24 7.210 -1.149 -4.199 1.00 0.18 C HETATM 404 O HMR A 24 8.426 -1.224 -4.394 1.00 0.27 O HETATM 405 CH2 HMR A 24 6.433 -2.315 -3.638 1.00 0.21 C HETATM 0 HH22 HMR A 24 7.402 -9.694 -2.662 1.00 1.46 H new HETATM 0 HH21 HMR A 24 8.117 -8.379 -1.723 1.00 1.46 H new HETATM 0 HH1 HMR A 24 6.128 -9.246 -4.279 1.00 1.85 H new HETATM 0 HG3 HMR A 24 8.244 -4.104 -3.011 1.00 0.34 H new HETATM 0 HG2 HMR A 24 8.665 -4.062 -1.310 1.00 0.34 H new HETATM 0 HE HMR A 24 6.561 -5.855 -3.647 1.00 0.95 H new HETATM 0 HD3 HMR A 24 8.906 -6.340 -2.067 1.00 0.50 H new HETATM 0 HD2 HMR A 24 7.512 -6.276 -1.007 1.00 0.50 H new HETATM 0 HC2 HMR A 24 6.861 -3.242 -4.021 1.00 0.21 H new HETATM 0 HC1 HMR A 24 5.407 -2.264 -4.002 1.00 0.21 H new HETATM 0 HB3 HMR A 24 6.390 -3.933 -0.628 1.00 0.30 H new HETATM 0 HB2 HMR A 24 5.801 -4.431 -2.201 1.00 0.30 H new HETATM 0 HA HMR A 24 7.216 -1.762 -1.690 1.00 0.20 H new HETATM 0 H HMR A 24 4.537 -2.502 -1.100 1.00 0.18 H new ATOM 421 N THR A 25 6.498 -0.053 -4.456 1.00 0.16 N ATOM 422 CA THR A 25 7.088 1.116 -5.093 1.00 0.23 C ATOM 423 C THR A 25 7.841 1.983 -4.089 1.00 0.22 C ATOM 424 O THR A 25 8.799 2.663 -4.449 1.00 0.34 O ATOM 425 CB THR A 25 6.026 1.970 -5.831 1.00 0.34 C ATOM 426 OG1 THR A 25 6.647 3.095 -6.470 1.00 1.33 O ATOM 427 CG2 THR A 25 4.944 2.469 -4.883 1.00 1.09 C ATOM 0 H THR A 25 5.508 0.047 -4.231 1.00 0.16 H new ATOM 0 HA THR A 25 7.798 0.739 -5.830 1.00 0.23 H new ATOM 0 HB THR A 25 5.560 1.329 -6.579 1.00 0.34 H new ATOM 0 HG1 THR A 25 5.966 3.625 -6.934 1.00 1.33 H new ATOM 0 HG21 THR A 25 4.219 3.063 -5.439 1.00 1.09 H new ATOM 0 HG22 THR A 25 4.440 1.618 -4.425 1.00 1.09 H new ATOM 0 HG23 THR A 25 5.397 3.084 -4.105 1.00 1.09 H new ATOM 435 N HIS A 26 7.417 1.959 -2.835 1.00 0.20 N ATOM 436 CA HIS A 26 8.077 2.752 -1.810 1.00 0.25 C ATOM 437 C HIS A 26 9.136 1.911 -1.114 1.00 0.30 C ATOM 438 O HIS A 26 10.304 2.295 -1.036 1.00 0.38 O ATOM 439 CB HIS A 26 7.082 3.271 -0.767 1.00 0.25 C ATOM 440 CG HIS A 26 5.878 3.968 -1.323 1.00 0.24 C ATOM 441 ND1 HIS A 26 5.915 5.111 -2.121 1.00 0.29 N ATOM 442 CD2 HIS A 26 4.569 3.682 -1.142 1.00 0.25 C ATOM 443 CE1 HIS A 26 4.639 5.471 -2.380 1.00 0.30 C ATOM 444 NE2 HIS A 26 3.821 4.628 -1.806 1.00 0.25 N ATOM 0 H HIS A 26 6.627 1.405 -2.505 1.00 0.20 H new ATOM 0 HA HIS A 26 8.537 3.610 -2.300 1.00 0.25 H new ATOM 0 HB2 HIS A 26 6.747 2.431 -0.159 1.00 0.25 H new ATOM 0 HB3 HIS A 26 7.604 3.958 -0.101 1.00 0.25 H new ATOM 0 HD1 HIS A 26 6.754 5.589 -2.450 1.00 0.29 H new ATOM 0 HD2 HIS A 26 4.177 2.852 -0.573 1.00 0.25 H new ATOM 0 HE1 HIS A 26 4.340 6.324 -2.971 1.00 0.30 H new HETATM 452 CG B3T A 27 8.957 -0.726 1.330 1.00 0.60 C HETATM 453 OD1 B3T A 27 7.703 -1.322 0.987 1.00 0.76 O HETATM 454 CD2 B3T A 27 8.741 0.363 2.369 1.00 0.76 C HETATM 455 CB B3T A 27 9.625 -0.156 0.070 1.00 0.46 C HETATM 456 N B3T A 27 8.721 0.749 -0.624 1.00 0.36 N HETATM 457 CA B3T A 27 10.062 -1.292 -0.855 1.00 0.62 C HETATM 458 C B3T A 27 11.544 -1.601 -0.739 1.00 0.82 C HETATM 459 O B3T A 27 12.374 -0.694 -0.692 1.00 1.03 O HETATM 0 HOD1 B3T A 27 7.651 -2.220 1.375 1.00 0.76 H new HETATM 0 H3D2 B3T A 27 8.078 1.127 1.963 1.00 0.76 H new HETATM 0 H2D2 B3T A 27 8.291 -0.070 3.262 1.00 0.76 H new HETATM 0 H1D2 B3T A 27 9.699 0.814 2.627 1.00 0.76 H new HETATM 0 HN B3T A 27 7.787 0.922 -0.251 1.00 0.36 H new HETATM 0 HG B3T A 27 9.616 -1.483 1.755 1.00 0.60 H new HETATM 0 HB B3T A 27 10.508 0.408 0.370 1.00 0.46 H new HETATM 0 HAA B3T A 27 9.488 -2.188 -0.620 1.00 0.62 H new HETATM 0 HA B3T A 27 9.830 -1.026 -1.886 1.00 0.62 H new ATOM 469 N GLY A 28 11.877 -2.885 -0.700 1.00 1.30 N ATOM 470 CA GLY A 28 13.266 -3.287 -0.596 1.00 1.53 C ATOM 471 C GLY A 28 13.497 -4.252 0.546 1.00 1.68 C ATOM 472 O GLY A 28 13.937 -5.383 0.336 1.00 2.18 O ATOM 0 H GLY A 28 11.210 -3.655 -0.739 1.00 1.30 H new ATOM 0 HA2 GLY A 28 13.579 -3.751 -1.531 1.00 1.53 H new ATOM 0 HA3 GLY A 28 13.889 -2.404 -0.455 1.00 1.53 H new ATOM 476 N GLU A 29 13.198 -3.807 1.756 1.00 1.96 N ATOM 477 CA GLU A 29 13.343 -4.647 2.938 1.00 2.41 C ATOM 478 C GLU A 29 11.981 -5.155 3.395 1.00 2.39 C ATOM 479 O GLU A 29 11.861 -6.257 3.934 1.00 3.19 O ATOM 480 CB GLU A 29 14.015 -3.864 4.070 1.00 3.15 C ATOM 481 CG GLU A 29 14.305 -4.703 5.301 1.00 3.91 C ATOM 482 CD GLU A 29 14.893 -3.892 6.433 1.00 4.36 C ATOM 483 OE1 GLU A 29 14.131 -3.486 7.334 1.00 4.89 O ATOM 484 OE2 GLU A 29 16.121 -3.653 6.425 1.00 4.51 O1- ATOM 0 H GLU A 29 12.852 -2.867 1.947 1.00 1.96 H new ATOM 0 HA GLU A 29 13.970 -5.500 2.680 1.00 2.41 H new ATOM 0 HB2 GLU A 29 14.949 -3.439 3.702 1.00 3.15 H new ATOM 0 HB3 GLU A 29 13.374 -3.029 4.353 1.00 3.15 H new ATOM 0 HG2 GLU A 29 13.383 -5.176 5.639 1.00 3.91 H new ATOM 0 HG3 GLU A 29 14.996 -5.504 5.036 1.00 3.91 H new ATOM 491 N LYS A 30 10.958 -4.342 3.178 1.00 1.95 N ATOM 492 CA LYS A 30 9.606 -4.694 3.578 1.00 2.32 C ATOM 493 C LYS A 30 8.705 -4.810 2.356 1.00 2.89 C ATOM 494 O LYS A 30 8.109 -3.834 1.904 1.00 3.15 O ATOM 495 CB LYS A 30 9.053 -3.653 4.559 1.00 2.23 C ATOM 496 CG LYS A 30 7.687 -4.009 5.120 1.00 2.98 C ATOM 497 CD LYS A 30 7.224 -2.990 6.145 1.00 3.35 C ATOM 498 CE LYS A 30 5.857 -3.352 6.698 1.00 3.96 C ATOM 499 NZ LYS A 30 5.419 -2.414 7.763 1.00 4.54 N1+ ATOM 0 H LYS A 30 11.040 -3.431 2.726 1.00 1.95 H new ATOM 0 HA LYS A 30 9.631 -5.661 4.080 1.00 2.32 H new ATOM 0 HB2 LYS A 30 9.755 -3.535 5.384 1.00 2.23 H new ATOM 0 HB3 LYS A 30 8.989 -2.689 4.054 1.00 2.23 H new ATOM 0 HG2 LYS A 30 6.962 -4.065 4.308 1.00 2.98 H new ATOM 0 HG3 LYS A 30 7.727 -4.997 5.580 1.00 2.98 H new ATOM 0 HD2 LYS A 30 7.946 -2.935 6.960 1.00 3.35 H new ATOM 0 HD3 LYS A 30 7.184 -2.002 5.687 1.00 3.35 H new ATOM 0 HE2 LYS A 30 5.126 -3.348 5.889 1.00 3.96 H new ATOM 0 HE3 LYS A 30 5.885 -4.366 7.097 1.00 3.96 H new ATOM 0 HZ1 LYS A 30 4.481 -2.698 8.112 1.00 4.54 H new ATOM 0 HZ2 LYS A 30 6.102 -2.436 8.547 1.00 4.54 H new ATOM 0 HZ3 LYS A 30 5.367 -1.450 7.377 1.00 4.54 H new HETATM 513 N NH2 A 31 8.614 -6.010 1.816 1.00 3.54 N TER 516 NH2 A 31 HETATM 517 ZN ZN A 101 1.826 4.667 -1.833 1.00 0.26 ZN