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 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 MMO NH1 :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 B3D OE1 : rot 140:sc= -0.172 USER MOD Single : A 20 GLN : amide:sc= -1.06 K(o=-1.1,f=-0.2) USER MOD Single : A 21 HMR NH1 :NH3+ 180:sc= -0.157 (180deg=-0.157) USER MOD Single : A 23 LYS NZ :NH3+ 166:sc= -0.0235 (180deg=-0.189) USER MOD Single : A 24 HMR NH1 :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 B3T OD1 : rot -140:sc= -0.325 USER MOD Single : A 30 LYS NZ :NH3+ -165:sc= -0.0162 (180deg=-0.264) USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 -11.089 0.860 2.289 1.00 0.94 N ATOM 2 CA PRO A 1 -10.700 0.334 3.615 1.00 0.45 C ATOM 3 C PRO A 1 -9.238 0.641 3.924 1.00 0.37 C ATOM 4 O PRO A 1 -8.936 1.359 4.874 1.00 0.55 O ATOM 5 CB PRO A 1 -10.938 -1.170 3.639 1.00 1.13 C ATOM 6 CG PRO A 1 -11.327 -1.488 2.239 1.00 1.31 C ATOM 7 CD PRO A 1 -11.878 -0.210 1.652 1.00 1.20 C ATOM 0 H2 PRO A 1 -10.267 1.091 1.731 1.00 0.94 H new ATOM 0 H3 PRO A 1 -11.638 1.715 2.380 1.00 0.94 H new ATOM 0 HA PRO A 1 -11.307 0.819 4.379 1.00 0.45 H new ATOM 0 HB2 PRO A 1 -10.041 -1.713 3.938 1.00 1.13 H new ATOM 0 HB3 PRO A 1 -11.724 -1.440 4.344 1.00 1.13 H new ATOM 0 HG2 PRO A 1 -10.468 -1.840 1.667 1.00 1.31 H new ATOM 0 HG3 PRO A 1 -12.074 -2.281 2.214 1.00 1.31 H new ATOM 0 HD2 PRO A 1 -11.768 -0.192 0.568 1.00 1.20 H new ATOM 0 HD3 PRO A 1 -12.941 -0.101 1.867 1.00 1.20 H new ATOM 17 N PHE A 2 -8.333 0.101 3.116 1.00 0.25 N ATOM 18 CA PHE A 2 -6.908 0.286 3.348 1.00 0.26 C ATOM 19 C PHE A 2 -6.410 1.511 2.589 1.00 0.26 C ATOM 20 O PHE A 2 -6.890 1.796 1.497 1.00 0.37 O ATOM 21 CB PHE A 2 -6.132 -0.962 2.915 1.00 0.34 C ATOM 22 CG PHE A 2 -6.566 -2.208 3.636 1.00 0.32 C ATOM 23 CD1 PHE A 2 -7.447 -3.100 3.045 1.00 0.31 C ATOM 24 CD2 PHE A 2 -6.098 -2.482 4.911 1.00 0.39 C ATOM 25 CE1 PHE A 2 -7.853 -4.240 3.711 1.00 0.32 C ATOM 26 CE2 PHE A 2 -6.499 -3.623 5.580 1.00 0.41 C ATOM 27 CZ PHE A 2 -7.377 -4.502 4.979 1.00 0.35 C ATOM 0 H PHE A 2 -8.560 -0.465 2.299 1.00 0.25 H new ATOM 0 HA PHE A 2 -6.743 0.443 4.414 1.00 0.26 H new ATOM 0 HB2 PHE A 2 -6.260 -1.107 1.842 1.00 0.34 H new ATOM 0 HB3 PHE A 2 -5.068 -0.800 3.091 1.00 0.34 H new ATOM 0 HD1 PHE A 2 -7.821 -2.901 2.051 1.00 0.31 H new ATOM 0 HD2 PHE A 2 -5.412 -1.797 5.387 1.00 0.39 H new ATOM 0 HE1 PHE A 2 -8.542 -4.925 3.240 1.00 0.32 H new ATOM 0 HE2 PHE A 2 -6.125 -3.827 6.573 1.00 0.41 H new ATOM 0 HZ PHE A 2 -7.691 -5.394 5.501 1.00 0.35 H new HETATM 37 N 9KK A 3 -5.465 2.273 3.158 1.00 0.29 N HETATM 38 CE 9KK A 3 -6.082 8.343 2.145 1.00 0.99 C HETATM 39 CD 9KK A 3 -6.393 7.047 2.863 1.00 0.93 C HETATM 40 CG 9KK A 3 -5.476 5.943 2.365 1.00 0.85 C HETATM 41 CB 9KK A 3 -5.804 4.604 3.006 1.00 0.45 C HETATM 42 CA 9KK A 3 -4.948 3.460 2.466 1.00 0.31 C HETATM 43 CM 9KK A 3 -4.952 1.927 4.498 1.00 0.43 C HETATM 44 C 9KK A 3 -3.471 3.747 2.727 1.00 0.39 C HETATM 45 O 9KK A 3 -3.052 4.013 3.859 1.00 0.68 O ATOM 59 N CYS A 4 -2.690 3.719 1.662 1.00 0.22 N ATOM 60 CA CYS A 4 -1.290 4.074 1.741 1.00 0.30 C ATOM 61 C CYS A 4 -1.155 5.556 2.051 1.00 0.67 C ATOM 62 O CYS A 4 -1.367 6.401 1.183 1.00 1.71 O ATOM 63 CB CYS A 4 -0.567 3.758 0.431 1.00 0.29 C ATOM 64 SG CYS A 4 1.153 4.307 0.428 1.00 0.40 S ATOM 0 H CYS A 4 -3.006 3.452 0.730 1.00 0.22 H new ATOM 0 HA CYS A 4 -0.833 3.486 2.537 1.00 0.30 H new ATOM 0 HB2 CYS A 4 -0.600 2.683 0.254 1.00 0.29 H new ATOM 0 HB3 CYS A 4 -1.097 4.234 -0.394 1.00 0.29 H new ATOM 69 N THR A 5 -0.814 5.869 3.288 1.00 0.40 N ATOM 70 CA THR A 5 -0.681 7.249 3.708 1.00 0.47 C ATOM 71 C THR A 5 0.797 7.637 3.769 1.00 0.41 C ATOM 72 O THR A 5 1.234 8.360 4.664 1.00 0.54 O ATOM 73 CB THR A 5 -1.359 7.471 5.076 1.00 0.82 C ATOM 74 OG1 THR A 5 -2.559 6.683 5.143 1.00 1.39 O ATOM 75 CG2 THR A 5 -1.713 8.939 5.278 1.00 1.47 C ATOM 0 H THR A 5 -0.624 5.184 4.019 1.00 0.40 H new ATOM 0 HA THR A 5 -1.180 7.886 2.978 1.00 0.47 H new ATOM 0 HB THR A 5 -0.664 7.170 5.860 1.00 0.82 H new ATOM 0 HG1 THR A 5 -2.992 6.820 6.011 1.00 1.39 H new ATOM 0 HG21 THR A 5 -2.190 9.068 6.250 1.00 1.47 H new ATOM 0 HG22 THR A 5 -0.805 9.541 5.236 1.00 1.47 H new ATOM 0 HG23 THR A 5 -2.398 9.260 4.493 1.00 1.47 H new ATOM 83 N TRP A 6 1.566 7.128 2.810 1.00 0.37 N ATOM 84 CA TRP A 6 2.976 7.464 2.695 1.00 0.47 C ATOM 85 C TRP A 6 3.119 8.948 2.384 1.00 0.61 C ATOM 86 O TRP A 6 2.246 9.536 1.748 1.00 0.63 O ATOM 87 CB TRP A 6 3.626 6.619 1.592 1.00 0.47 C ATOM 88 CG TRP A 6 5.116 6.755 1.505 1.00 0.60 C ATOM 89 CD1 TRP A 6 5.814 7.707 0.822 1.00 0.73 C ATOM 90 CD2 TRP A 6 6.093 5.899 2.108 1.00 0.67 C ATOM 91 NE1 TRP A 6 7.162 7.506 0.971 1.00 0.85 N ATOM 92 CE2 TRP A 6 7.360 6.399 1.754 1.00 0.82 C ATOM 93 CE3 TRP A 6 6.019 4.760 2.914 1.00 0.68 C ATOM 94 CZ2 TRP A 6 8.542 5.800 2.181 1.00 0.94 C ATOM 95 CZ3 TRP A 6 7.193 4.166 3.334 1.00 0.82 C ATOM 96 CH2 TRP A 6 8.439 4.686 2.967 1.00 0.94 C ATOM 0 H TRP A 6 1.231 6.478 2.099 1.00 0.37 H new ATOM 0 HA TRP A 6 3.481 7.249 3.637 1.00 0.47 H new ATOM 0 HB2 TRP A 6 3.378 5.571 1.760 1.00 0.47 H new ATOM 0 HB3 TRP A 6 3.191 6.899 0.633 1.00 0.47 H new ATOM 0 HD1 TRP A 6 5.369 8.505 0.246 1.00 0.73 H new ATOM 0 HE1 TRP A 6 7.897 8.085 0.566 1.00 0.85 H new ATOM 0 HE3 TRP A 6 5.062 4.352 3.203 1.00 0.68 H new ATOM 0 HZ2 TRP A 6 9.505 6.201 1.902 1.00 0.94 H new ATOM 0 HZ3 TRP A 6 7.148 3.285 3.957 1.00 0.82 H new ATOM 0 HH2 TRP A 6 9.338 4.197 3.312 1.00 0.94 H new HETATM 107 N AIB A 7 4.209 9.539 2.854 1.00 0.79 N HETATM 108 CA AIB A 7 4.497 10.960 2.635 1.00 0.99 C HETATM 109 C AIB A 7 4.479 11.268 1.127 1.00 0.94 C HETATM 110 O AIB A 7 5.346 10.805 0.386 1.00 0.94 O HETATM 111 CB1 AIB A 7 5.866 11.281 3.199 1.00 1.21 C HETATM 112 CB2 AIB A 7 3.487 11.819 3.378 1.00 1.13 C HETATM 0 H AIB A 7 4.921 9.052 3.398 1.00 0.79 H new HETATM 0 HB11 AIB A 7 6.087 12.336 3.040 1.00 1.21 H new HETATM 0 HB12 AIB A 7 5.879 11.065 4.267 1.00 1.21 H new HETATM 0 HB13 AIB A 7 6.618 10.673 2.696 1.00 1.21 H new HETATM 0 HB21 AIB A 7 3.710 12.872 3.208 1.00 1.13 H new HETATM 0 HB22 AIB A 7 2.484 11.598 3.014 1.00 1.13 H new HETATM 0 HB23 AIB A 7 3.542 11.604 4.445 1.00 1.13 H new ATOM 120 N GLY A 8 3.489 12.035 0.679 1.00 0.95 N ATOM 121 CA GLY A 8 3.405 12.398 -0.722 1.00 0.93 C ATOM 122 C GLY A 8 2.509 11.466 -1.514 1.00 0.76 C ATOM 123 O GLY A 8 2.301 11.658 -2.714 1.00 0.83 O ATOM 0 H GLY A 8 2.743 12.411 1.264 1.00 0.95 H new ATOM 0 HA2 GLY A 8 3.028 13.417 -0.807 1.00 0.93 H new ATOM 0 HA3 GLY A 8 4.405 12.390 -1.156 1.00 0.93 H new ATOM 127 N CYS A 9 1.978 10.458 -0.845 1.00 0.61 N ATOM 128 CA CYS A 9 1.122 9.475 -1.481 1.00 0.55 C ATOM 129 C CYS A 9 -0.278 9.544 -0.874 1.00 0.92 C ATOM 130 O CYS A 9 -0.586 10.469 -0.123 1.00 1.94 O ATOM 131 CB CYS A 9 1.722 8.082 -1.292 1.00 0.42 C ATOM 132 SG CYS A 9 1.049 6.808 -2.385 1.00 0.36 S ATOM 0 H CYS A 9 2.128 10.299 0.151 1.00 0.61 H new ATOM 0 HA CYS A 9 1.048 9.685 -2.548 1.00 0.55 H new ATOM 0 HB2 CYS A 9 2.799 8.142 -1.448 1.00 0.42 H new ATOM 0 HB3 CYS A 9 1.567 7.773 -0.258 1.00 0.42 H new ATOM 137 N GLY A 10 -1.113 8.569 -1.202 1.00 0.51 N ATOM 138 CA GLY A 10 -2.478 8.553 -0.711 1.00 0.65 C ATOM 139 C GLY A 10 -3.377 7.686 -1.566 1.00 0.58 C ATOM 140 O GLY A 10 -4.340 8.169 -2.159 1.00 0.90 O ATOM 0 H GLY A 10 -0.868 7.783 -1.804 1.00 0.51 H new ATOM 0 HA2 GLY A 10 -2.490 8.186 0.315 1.00 0.65 H new ATOM 0 HA3 GLY A 10 -2.868 9.571 -0.691 1.00 0.65 H new ATOM 144 N LYS A 11 -3.061 6.399 -1.633 1.00 0.37 N ATOM 145 CA LYS A 11 -3.793 5.469 -2.487 1.00 0.28 C ATOM 146 C LYS A 11 -4.646 4.527 -1.637 1.00 0.22 C ATOM 147 O LYS A 11 -4.231 4.129 -0.552 1.00 0.28 O ATOM 148 CB LYS A 11 -2.810 4.657 -3.339 1.00 0.36 C ATOM 149 CG LYS A 11 -1.893 5.503 -4.211 1.00 0.42 C ATOM 150 CD LYS A 11 -2.672 6.301 -5.243 1.00 0.67 C ATOM 151 CE LYS A 11 -1.748 7.073 -6.171 1.00 1.05 C ATOM 152 NZ LYS A 11 -2.507 7.856 -7.181 1.00 1.40 N1+ ATOM 0 H LYS A 11 -2.300 5.973 -1.104 1.00 0.37 H new ATOM 0 HA LYS A 11 -4.449 6.040 -3.144 1.00 0.28 H new ATOM 0 HB2 LYS A 11 -2.199 4.040 -2.680 1.00 0.36 H new ATOM 0 HB3 LYS A 11 -3.375 3.978 -3.977 1.00 0.36 H new ATOM 0 HG2 LYS A 11 -1.320 6.184 -3.582 1.00 0.42 H new ATOM 0 HG3 LYS A 11 -1.175 4.857 -4.717 1.00 0.42 H new ATOM 0 HD2 LYS A 11 -3.296 5.627 -5.829 1.00 0.67 H new ATOM 0 HD3 LYS A 11 -3.342 6.995 -4.736 1.00 0.67 H new ATOM 0 HE2 LYS A 11 -1.123 7.746 -5.584 1.00 1.05 H new ATOM 0 HE3 LYS A 11 -1.079 6.378 -6.678 1.00 1.05 H new ATOM 0 HZ1 LYS A 11 -1.842 8.368 -7.795 1.00 1.40 H new ATOM 0 HZ2 LYS A 11 -3.084 7.211 -7.758 1.00 1.40 H new ATOM 0 HZ3 LYS A 11 -3.127 8.537 -6.698 1.00 1.40 H new HETATM 166 N MMO A 12 -5.847 4.150 -2.108 1.00 0.18 N HETATM 167 CA MMO A 12 -6.723 3.261 -1.318 1.00 0.17 C HETATM 168 C MMO A 12 -6.910 1.877 -1.947 1.00 0.14 C HETATM 169 O MMO A 12 -6.937 1.724 -3.173 1.00 0.25 O HETATM 170 CB MMO A 12 -8.051 4.014 -1.227 1.00 0.28 C HETATM 171 CG MMO A 12 -7.978 5.266 -0.368 1.00 0.38 C HETATM 172 CD MMO A 12 -9.303 6.003 -0.341 1.00 0.55 C HETATM 173 NE MMO A 12 -9.250 7.194 0.505 1.00 1.09 N HETATM 174 CZ MMO A 12 -9.990 8.283 0.305 1.00 1.58 C HETATM 175 NH2 MMO A 12 -10.819 8.350 -0.732 1.00 1.59 N HETATM 176 NH1 MMO A 12 -9.897 9.311 1.142 1.00 2.55 N HETATM 177 CN MMO A 12 -6.290 4.625 -3.439 1.00 0.27 C HETATM 0 HH22 MMO A 12 -11.383 9.186 -0.880 1.00 1.59 H new HETATM 0 HH21 MMO A 12 -10.891 7.565 -1.379 1.00 1.59 H new HETATM 0 HH11 MMO A 12 -10.528 10.053 0.841 1.00 2.55 H new HETATM 0 HCG2 MMO A 12 -7.691 4.995 0.648 1.00 0.38 H new HETATM 0 HCG1 MMO A 12 -7.201 5.927 -0.753 1.00 0.38 H new HETATM 0 HCD2 MMO A 12 -9.578 6.291 -1.356 1.00 0.55 H new HETATM 0 HCD1 MMO A 12 -10.083 5.334 0.023 1.00 0.55 H new HETATM 0 HCB2 MMO A 12 -8.373 4.290 -2.231 1.00 0.28 H new HETATM 0 HCB1 MMO A 12 -8.811 3.347 -0.820 1.00 0.28 H new HETATM 0 HE MMO A 12 -8.607 7.191 1.297 1.00 1.09 H new HETATM 0 HC3 MMO A 12 -6.459 3.769 -4.093 1.00 0.27 H new HETATM 0 HC2 MMO A 12 -7.216 5.190 -3.334 1.00 0.27 H new HETATM 0 HC1 MMO A 12 -5.521 5.266 -3.871 1.00 0.27 H new HETATM 0 HA MMO A 12 -6.285 3.051 -0.342 1.00 0.17 H new ATOM 193 N PHE A 13 -7.037 0.868 -1.093 1.00 0.13 N ATOM 194 CA PHE A 13 -7.049 -0.523 -1.522 1.00 0.12 C ATOM 195 C PHE A 13 -8.057 -1.338 -0.721 1.00 0.16 C ATOM 196 O PHE A 13 -8.454 -0.958 0.388 1.00 0.32 O ATOM 197 CB PHE A 13 -5.653 -1.123 -1.350 1.00 0.18 C ATOM 198 CG PHE A 13 -4.597 -0.361 -2.087 1.00 0.23 C ATOM 199 CD1 PHE A 13 -4.405 -0.553 -3.442 1.00 0.27 C ATOM 200 CD2 PHE A 13 -3.811 0.564 -1.424 1.00 0.28 C ATOM 201 CE1 PHE A 13 -3.446 0.166 -4.124 1.00 0.33 C ATOM 202 CE2 PHE A 13 -2.850 1.282 -2.099 1.00 0.35 C ATOM 203 CZ PHE A 13 -2.668 1.085 -3.452 1.00 0.36 C ATOM 0 H PHE A 13 -7.134 0.992 -0.085 1.00 0.13 H new ATOM 0 HA PHE A 13 -7.341 -0.555 -2.572 1.00 0.12 H new ATOM 0 HB2 PHE A 13 -5.402 -1.149 -0.290 1.00 0.18 H new ATOM 0 HB3 PHE A 13 -5.661 -2.155 -1.701 1.00 0.18 H new ATOM 0 HD1 PHE A 13 -5.012 -1.273 -3.972 1.00 0.27 H new ATOM 0 HD2 PHE A 13 -3.953 0.725 -0.365 1.00 0.28 H new ATOM 0 HE1 PHE A 13 -3.304 0.009 -5.183 1.00 0.33 H new ATOM 0 HE2 PHE A 13 -2.239 1.999 -1.570 1.00 0.35 H new ATOM 0 HZ PHE A 13 -1.917 1.650 -3.984 1.00 0.36 H new ATOM 213 N THR A 14 -8.450 -2.469 -1.293 1.00 0.20 N ATOM 214 CA THR A 14 -9.454 -3.336 -0.700 1.00 0.26 C ATOM 215 C THR A 14 -8.801 -4.454 0.112 1.00 0.18 C ATOM 216 O THR A 14 -9.375 -4.946 1.086 1.00 0.32 O ATOM 217 CB THR A 14 -10.353 -3.947 -1.797 1.00 0.46 C ATOM 218 OG1 THR A 14 -10.883 -2.901 -2.627 1.00 1.31 O ATOM 219 CG2 THR A 14 -11.501 -4.745 -1.195 1.00 0.93 C ATOM 0 H THR A 14 -8.080 -2.809 -2.181 1.00 0.20 H new ATOM 0 HA THR A 14 -10.065 -2.731 -0.030 1.00 0.26 H new ATOM 0 HB THR A 14 -9.742 -4.624 -2.394 1.00 0.46 H new ATOM 0 HG1 THR A 14 -11.451 -3.292 -3.323 1.00 1.31 H new ATOM 0 HG21 THR A 14 -12.114 -5.161 -1.995 1.00 0.93 H new ATOM 0 HG22 THR A 14 -11.101 -5.555 -0.586 1.00 0.93 H new ATOM 0 HG23 THR A 14 -12.112 -4.091 -0.573 1.00 0.93 H new ATOM 227 N ARG A 15 -7.601 -4.851 -0.286 1.00 0.16 N ATOM 228 CA ARG A 15 -6.881 -5.906 0.414 1.00 0.16 C ATOM 229 C ARG A 15 -5.563 -5.379 0.976 1.00 0.14 C ATOM 230 O ARG A 15 -4.844 -4.624 0.312 1.00 0.14 O ATOM 231 CB ARG A 15 -6.607 -7.072 -0.534 1.00 0.29 C ATOM 232 CG ARG A 15 -7.853 -7.659 -1.184 1.00 0.31 C ATOM 233 CD ARG A 15 -8.767 -8.343 -0.177 1.00 0.92 C ATOM 234 NE ARG A 15 -9.908 -8.978 -0.834 1.00 1.27 N ATOM 235 CZ ARG A 15 -10.666 -9.925 -0.281 1.00 1.98 C ATOM 236 NH1 ARG A 15 -10.432 -10.337 0.959 1.00 2.51 N1+ ATOM 237 NH2 ARG A 15 -11.668 -10.456 -0.970 1.00 2.55 N ATOM 0 H ARG A 15 -7.106 -4.460 -1.088 1.00 0.16 H new ATOM 0 HA ARG A 15 -7.500 -6.252 1.242 1.00 0.16 H new ATOM 0 HB2 ARG A 15 -5.927 -6.736 -1.317 1.00 0.29 H new ATOM 0 HB3 ARG A 15 -6.094 -7.860 0.017 1.00 0.29 H new ATOM 0 HG2 ARG A 15 -8.404 -6.866 -1.690 1.00 0.31 H new ATOM 0 HG3 ARG A 15 -7.556 -8.378 -1.948 1.00 0.31 H new ATOM 0 HD2 ARG A 15 -8.202 -9.092 0.378 1.00 0.92 H new ATOM 0 HD3 ARG A 15 -9.124 -7.611 0.548 1.00 0.92 H new ATOM 0 HE ARG A 15 -10.140 -8.676 -1.780 1.00 1.27 H new ATOM 0 HH11 ARG A 15 -9.667 -9.928 1.496 1.00 2.51 H new ATOM 0 HH12 ARG A 15 -11.017 -11.062 1.374 1.00 2.51 H new ATOM 0 HH21 ARG A 15 -11.857 -10.140 -1.921 1.00 2.55 H new ATOM 0 HH22 ARG A 15 -12.249 -11.181 -0.549 1.00 2.55 H new ATOM 251 N SER A 16 -5.253 -5.796 2.202 1.00 0.15 N ATOM 252 CA SER A 16 -4.041 -5.364 2.887 1.00 0.17 C ATOM 253 C SER A 16 -2.808 -5.912 2.181 1.00 0.15 C ATOM 254 O SER A 16 -1.743 -5.306 2.218 1.00 0.17 O ATOM 255 CB SER A 16 -4.059 -5.815 4.352 1.00 0.24 C ATOM 256 OG SER A 16 -2.996 -5.226 5.093 1.00 1.27 O ATOM 0 H SER A 16 -5.832 -6.438 2.744 1.00 0.15 H new ATOM 0 HA SER A 16 -4.003 -4.275 2.862 1.00 0.17 H new ATOM 0 HB2 SER A 16 -5.013 -5.545 4.805 1.00 0.24 H new ATOM 0 HB3 SER A 16 -3.979 -6.901 4.400 1.00 0.24 H new ATOM 0 HG SER A 16 -3.036 -5.532 6.023 1.00 1.27 H new HETATM 262 OE1 B3D A 17 -0.732 -10.694 -0.096 1.00 2.20 O HETATM 263 CD B3D A 17 -0.420 -9.760 0.674 1.00 1.42 C HETATM 264 OE2 B3D A 17 0.767 -9.417 0.857 1.00 2.21 O HETATM 265 CG B3D A 17 -1.526 -9.029 1.425 1.00 0.28 C HETATM 266 CB B3D A 17 -1.877 -7.658 0.809 1.00 0.19 C HETATM 267 N B3D A 17 -2.959 -7.062 1.541 1.00 0.15 N HETATM 268 CA B3D A 17 -2.283 -7.898 -0.647 1.00 0.16 C HETATM 269 C B3D A 17 -1.946 -6.748 -1.553 1.00 0.15 C HETATM 270 O B3D A 17 -0.784 -6.534 -1.913 1.00 0.20 O HETATM 0 HG3 B3D A 17 -1.220 -8.887 2.461 1.00 0.28 H new HETATM 0 HG2 B3D A 17 -2.420 -9.653 1.440 1.00 0.28 H new HETATM 0 HE1 B3D A 17 -1.454 -11.221 0.305 1.00 2.20 H new HETATM 0 HB B3D A 17 -1.025 -6.980 0.855 1.00 0.19 H new HETATM 0 HA2 B3D A 17 -1.787 -8.797 -1.012 1.00 0.16 H new HETATM 0 HA1 B3D A 17 -3.356 -8.085 -0.692 1.00 0.16 H new ATOM 277 N GLU A 18 -2.976 -5.985 -1.908 1.00 0.14 N ATOM 278 CA GLU A 18 -2.828 -4.826 -2.776 1.00 0.21 C ATOM 279 C GLU A 18 -2.036 -3.735 -2.076 1.00 0.15 C ATOM 280 O GLU A 18 -1.136 -3.139 -2.660 1.00 0.18 O ATOM 281 CB GLU A 18 -4.199 -4.275 -3.159 1.00 0.39 C ATOM 282 CG GLU A 18 -5.121 -5.283 -3.820 1.00 0.56 C ATOM 283 CD GLU A 18 -6.493 -4.701 -4.080 1.00 1.75 C ATOM 284 OE1 GLU A 18 -7.151 -4.266 -3.109 1.00 2.68 O ATOM 285 OE2 GLU A 18 -6.919 -4.663 -5.253 1.00 2.01 O1- ATOM 0 H GLU A 18 -3.934 -6.154 -1.602 1.00 0.14 H new ATOM 0 HA GLU A 18 -2.295 -5.141 -3.673 1.00 0.21 H new ATOM 0 HB2 GLU A 18 -4.685 -3.890 -2.262 1.00 0.39 H new ATOM 0 HB3 GLU A 18 -4.061 -3.430 -3.834 1.00 0.39 H new ATOM 0 HG2 GLU A 18 -4.682 -5.615 -4.761 1.00 0.56 H new ATOM 0 HG3 GLU A 18 -5.214 -6.163 -3.184 1.00 0.56 H new ATOM 292 N LEU A 19 -2.387 -3.475 -0.820 1.00 0.15 N ATOM 293 CA LEU A 19 -1.720 -2.443 -0.038 1.00 0.17 C ATOM 294 C LEU A 19 -0.235 -2.762 0.103 1.00 0.16 C ATOM 295 O LEU A 19 0.613 -1.948 -0.255 1.00 0.19 O ATOM 296 CB LEU A 19 -2.405 -2.311 1.336 1.00 0.22 C ATOM 297 CG LEU A 19 -1.900 -1.194 2.270 1.00 0.31 C ATOM 298 CD1 LEU A 19 -0.605 -1.585 2.967 1.00 0.69 C ATOM 299 CD2 LEU A 19 -1.718 0.113 1.513 1.00 0.86 C ATOM 0 H LEU A 19 -3.130 -3.966 -0.323 1.00 0.15 H new ATOM 0 HA LEU A 19 -1.802 -1.486 -0.553 1.00 0.17 H new ATOM 0 HB2 LEU A 19 -3.471 -2.155 1.169 1.00 0.22 H new ATOM 0 HB3 LEU A 19 -2.300 -3.262 1.859 1.00 0.22 H new ATOM 0 HG LEU A 19 -2.662 -1.049 3.035 1.00 0.31 H new ATOM 0 HD11 LEU A 19 -0.281 -0.772 3.616 1.00 0.69 H new ATOM 0 HD12 LEU A 19 -0.770 -2.482 3.564 1.00 0.69 H new ATOM 0 HD13 LEU A 19 0.165 -1.782 2.221 1.00 0.69 H new ATOM 0 HD21 LEU A 19 -1.361 0.883 2.197 1.00 0.86 H new ATOM 0 HD22 LEU A 19 -0.991 -0.028 0.714 1.00 0.86 H new ATOM 0 HD23 LEU A 19 -2.672 0.422 1.085 1.00 0.86 H new ATOM 311 N GLN A 20 0.066 -3.953 0.612 1.00 0.16 N ATOM 312 CA GLN A 20 1.447 -4.368 0.831 1.00 0.21 C ATOM 313 C GLN A 20 2.215 -4.408 -0.485 1.00 0.16 C ATOM 314 O GLN A 20 3.238 -3.741 -0.629 1.00 0.16 O ATOM 315 CB GLN A 20 1.506 -5.732 1.524 1.00 0.30 C ATOM 316 CG GLN A 20 2.898 -6.101 2.014 1.00 0.37 C ATOM 317 CD GLN A 20 3.461 -5.094 3.007 1.00 1.09 C ATOM 318 OE1 GLN A 20 4.671 -4.882 3.072 1.00 1.82 O ATOM 319 NE2 GLN A 20 2.592 -4.479 3.796 1.00 1.83 N ATOM 0 H GLN A 20 -0.630 -4.649 0.881 1.00 0.16 H new ATOM 0 HA GLN A 20 1.917 -3.632 1.483 1.00 0.21 H new ATOM 0 HB2 GLN A 20 0.819 -5.731 2.370 1.00 0.30 H new ATOM 0 HB3 GLN A 20 1.158 -6.498 0.832 1.00 0.30 H new ATOM 0 HG2 GLN A 20 2.864 -7.085 2.481 1.00 0.37 H new ATOM 0 HG3 GLN A 20 3.571 -6.177 1.160 1.00 0.37 H new ATOM 0 HE21 GLN A 20 1.596 -4.681 3.713 1.00 1.83 H new ATOM 0 HE22 GLN A 20 2.919 -3.804 4.487 1.00 1.83 H new HETATM 328 N HMR A 21 1.731 -5.180 -1.450 1.00 0.18 N HETATM 329 CA HMR A 21 2.399 -5.253 -2.725 1.00 0.19 C HETATM 330 CB HMR A 21 2.781 -6.699 -3.046 1.00 0.29 C HETATM 331 CG HMR A 21 3.648 -7.349 -1.985 1.00 0.51 C HETATM 332 CD HMR A 21 4.324 -8.599 -2.513 1.00 0.94 C HETATM 333 NE HMR A 21 5.274 -8.292 -3.581 1.00 1.75 N HETATM 334 CZ HMR A 21 6.387 -8.985 -3.809 1.00 2.14 C HETATM 335 NH1 HMR A 21 6.692 -10.026 -3.042 1.00 1.94 N HETATM 336 NH2 HMR A 21 7.193 -8.633 -4.804 1.00 3.01 N HETATM 337 C HMR A 21 1.896 -3.394 -4.336 1.00 0.17 C HETATM 338 O HMR A 21 2.685 -3.238 -5.269 1.00 0.27 O HETATM 339 CH2 HMR A 21 1.502 -4.760 -3.854 1.00 0.16 C HETATM 0 HH22 HMR A 21 8.047 -9.163 -4.981 1.00 3.01 H new HETATM 0 HH21 HMR A 21 6.958 -7.833 -5.392 1.00 3.01 H new HETATM 0 HH1 HMR A 21 7.572 -10.435 -3.357 1.00 1.94 H new HETATM 0 HG3 HMR A 21 4.404 -6.640 -1.646 1.00 0.51 H new HETATM 0 HG2 HMR A 21 3.037 -7.602 -1.119 1.00 0.51 H new HETATM 0 HE HMR A 21 5.071 -7.498 -4.189 1.00 1.75 H new HETATM 0 HD3 HMR A 21 4.844 -9.103 -1.698 1.00 0.94 H new HETATM 0 HD2 HMR A 21 3.569 -9.291 -2.886 1.00 0.94 H new HETATM 0 HC2 HMR A 21 1.547 -5.464 -4.685 1.00 0.16 H new HETATM 0 HC1 HMR A 21 0.468 -4.738 -3.511 1.00 0.16 H new HETATM 0 HB3 HMR A 21 1.872 -7.287 -3.170 1.00 0.29 H new HETATM 0 HB2 HMR A 21 3.309 -6.723 -3.999 1.00 0.29 H new HETATM 0 HA HMR A 21 3.285 -4.622 -2.652 1.00 0.19 H new ATOM 355 N HIS A 22 1.326 -2.397 -3.685 1.00 0.15 N ATOM 356 CA HIS A 22 1.632 -1.012 -3.962 1.00 0.15 C ATOM 357 C HIS A 22 2.792 -0.530 -3.087 1.00 0.13 C ATOM 358 O HIS A 22 3.773 0.015 -3.602 1.00 0.12 O ATOM 359 CB HIS A 22 0.379 -0.160 -3.732 1.00 0.20 C ATOM 360 CG HIS A 22 0.651 1.305 -3.613 1.00 0.16 C ATOM 361 ND1 HIS A 22 0.569 2.215 -4.661 1.00 0.20 N ATOM 362 CD2 HIS A 22 1.055 2.010 -2.531 1.00 0.17 C ATOM 363 CE1 HIS A 22 0.935 3.419 -4.183 1.00 0.21 C ATOM 364 NE2 HIS A 22 1.228 3.314 -2.914 1.00 0.18 N ATOM 0 H HIS A 22 0.635 -2.529 -2.946 1.00 0.15 H new ATOM 0 HA HIS A 22 1.941 -0.912 -5.002 1.00 0.15 H new ATOM 0 HB2 HIS A 22 -0.315 -0.324 -4.556 1.00 0.20 H new ATOM 0 HB3 HIS A 22 -0.118 -0.501 -2.824 1.00 0.20 H new ATOM 0 HD1 HIS A 22 0.283 2.008 -5.618 1.00 0.20 H new ATOM 0 HD2 HIS A 22 1.213 1.614 -1.539 1.00 0.17 H new ATOM 0 HE1 HIS A 22 0.980 4.331 -4.760 1.00 0.21 H new ATOM 372 N LYS A 23 2.674 -0.744 -1.770 1.00 0.18 N ATOM 373 CA LYS A 23 3.679 -0.282 -0.812 1.00 0.19 C ATOM 374 C LYS A 23 5.060 -0.711 -1.271 1.00 0.17 C ATOM 375 O LYS A 23 6.007 0.081 -1.272 1.00 0.18 O ATOM 376 CB LYS A 23 3.389 -0.831 0.591 1.00 0.27 C ATOM 377 CG LYS A 23 4.334 -0.311 1.669 1.00 0.73 C ATOM 378 CD LYS A 23 4.102 1.167 1.964 1.00 0.61 C ATOM 379 CE LYS A 23 2.761 1.405 2.652 1.00 0.85 C ATOM 380 NZ LYS A 23 2.714 0.794 4.007 1.00 1.01 N1+ ATOM 0 H LYS A 23 1.888 -1.236 -1.345 1.00 0.18 H new ATOM 0 HA LYS A 23 3.640 0.806 -0.763 1.00 0.19 H new ATOM 0 HB2 LYS A 23 2.366 -0.575 0.865 1.00 0.27 H new ATOM 0 HB3 LYS A 23 3.449 -1.919 0.564 1.00 0.27 H new ATOM 0 HG2 LYS A 23 4.196 -0.889 2.582 1.00 0.73 H new ATOM 0 HG3 LYS A 23 5.366 -0.460 1.350 1.00 0.73 H new ATOM 0 HD2 LYS A 23 4.906 1.542 2.597 1.00 0.61 H new ATOM 0 HD3 LYS A 23 4.138 1.733 1.033 1.00 0.61 H new ATOM 0 HE2 LYS A 23 2.579 2.477 2.731 1.00 0.85 H new ATOM 0 HE3 LYS A 23 1.961 0.990 2.039 1.00 0.85 H new ATOM 0 HZ1 LYS A 23 1.897 1.170 4.529 1.00 1.01 H new ATOM 0 HZ2 LYS A 23 2.623 -0.238 3.919 1.00 1.01 H new ATOM 0 HZ3 LYS A 23 3.589 1.022 4.521 1.00 1.01 H new HETATM 394 N HMR A 24 5.169 -1.965 -1.668 1.00 0.18 N HETATM 395 CA HMR A 24 6.407 -2.477 -2.173 1.00 0.20 C HETATM 396 CB HMR A 24 6.547 -3.952 -1.771 1.00 0.30 C HETATM 397 CG HMR A 24 7.882 -4.569 -2.141 1.00 0.34 C HETATM 398 CD HMR A 24 7.964 -6.020 -1.701 1.00 0.50 C HETATM 399 NE HMR A 24 9.274 -6.602 -1.991 1.00 0.95 N HETATM 400 CZ HMR A 24 9.654 -7.817 -1.600 1.00 1.35 C HETATM 401 NH1 HMR A 24 10.870 -8.260 -1.895 1.00 1.85 N HETATM 402 NH2 HMR A 24 8.823 -8.582 -0.905 1.00 1.46 N HETATM 403 C HMR A 24 7.223 -1.259 -4.243 1.00 0.18 C HETATM 404 O HMR A 24 8.428 -1.378 -4.470 1.00 0.27 O HETATM 405 CH2 HMR A 24 6.411 -2.408 -3.701 1.00 0.21 C HETATM 0 HH22 HMR A 24 9.115 -9.512 -0.606 1.00 1.46 H new HETATM 0 HH21 HMR A 24 7.891 -8.240 -0.669 1.00 1.46 H new HETATM 0 HH1 HMR A 24 10.989 -9.201 -1.521 1.00 1.85 H new HETATM 0 HG3 HMR A 24 8.027 -4.506 -3.219 1.00 0.34 H new HETATM 0 HG2 HMR A 24 8.688 -4.001 -1.677 1.00 0.34 H new HETATM 0 HE HMR A 24 9.938 -6.042 -2.526 1.00 0.95 H new HETATM 0 HD3 HMR A 24 7.765 -6.087 -0.631 1.00 0.50 H new HETATM 0 HD2 HMR A 24 7.190 -6.597 -2.206 1.00 0.50 H new HETATM 0 HC2 HMR A 24 6.806 -3.343 -4.099 1.00 0.21 H new HETATM 0 HC1 HMR A 24 5.385 -2.318 -4.057 1.00 0.21 H new HETATM 0 HB3 HMR A 24 6.404 -4.039 -0.694 1.00 0.30 H new HETATM 0 HB2 HMR A 24 5.750 -4.524 -2.246 1.00 0.30 H new HETATM 0 HA HMR A 24 7.226 -1.884 -1.765 1.00 0.20 H new HETATM 0 H HMR A 24 4.546 -2.571 -1.134 1.00 0.18 H new ATOM 421 N THR A 25 6.558 -0.125 -4.435 1.00 0.16 N ATOM 422 CA THR A 25 7.188 1.028 -5.056 1.00 0.23 C ATOM 423 C THR A 25 7.947 1.884 -4.033 1.00 0.22 C ATOM 424 O THR A 25 9.015 2.419 -4.341 1.00 0.34 O ATOM 425 CB THR A 25 6.160 1.894 -5.834 1.00 0.34 C ATOM 426 OG1 THR A 25 6.835 2.917 -6.573 1.00 1.33 O ATOM 427 CG2 THR A 25 5.134 2.537 -4.908 1.00 1.09 C ATOM 0 H THR A 25 5.584 0.018 -4.169 1.00 0.16 H new ATOM 0 HA THR A 25 7.913 0.640 -5.771 1.00 0.23 H new ATOM 0 HB THR A 25 5.630 1.228 -6.515 1.00 0.34 H new ATOM 0 HG1 THR A 25 6.178 3.456 -7.061 1.00 1.33 H new ATOM 0 HG21 THR A 25 4.436 3.133 -5.496 1.00 1.09 H new ATOM 0 HG22 THR A 25 4.587 1.759 -4.375 1.00 1.09 H new ATOM 0 HG23 THR A 25 5.644 3.179 -4.190 1.00 1.09 H new ATOM 435 N HIS A 26 7.428 1.991 -2.811 1.00 0.20 N ATOM 436 CA HIS A 26 8.085 2.802 -1.791 1.00 0.25 C ATOM 437 C HIS A 26 9.127 1.971 -1.066 1.00 0.30 C ATOM 438 O HIS A 26 10.255 2.408 -0.846 1.00 0.38 O ATOM 439 CB HIS A 26 7.104 3.329 -0.739 1.00 0.25 C ATOM 440 CG HIS A 26 5.906 4.053 -1.258 1.00 0.24 C ATOM 441 ND1 HIS A 26 5.938 5.278 -1.921 1.00 0.29 N ATOM 442 CD2 HIS A 26 4.601 3.732 -1.127 1.00 0.25 C ATOM 443 CE1 HIS A 26 4.662 5.652 -2.148 1.00 0.30 C ATOM 444 NE2 HIS A 26 3.850 4.740 -1.680 1.00 0.25 N ATOM 0 H HIS A 26 6.568 1.534 -2.507 1.00 0.20 H new ATOM 0 HA HIS A 26 8.535 3.648 -2.310 1.00 0.25 H new ATOM 0 HB2 HIS A 26 6.761 2.487 -0.138 1.00 0.25 H new ATOM 0 HB3 HIS A 26 7.646 3.998 -0.070 1.00 0.25 H new ATOM 0 HD1 HIS A 26 6.775 5.798 -2.187 1.00 0.29 H new ATOM 0 HD2 HIS A 26 4.214 2.835 -0.666 1.00 0.25 H new ATOM 0 HE1 HIS A 26 4.358 6.564 -2.640 1.00 0.30 H new HETATM 452 CG B3T A 27 8.829 -0.862 1.143 1.00 0.60 C HETATM 453 OD1 B3T A 27 7.837 -1.719 0.571 1.00 0.76 O HETATM 454 CD2 B3T A 27 8.157 0.143 2.069 1.00 0.76 C HETATM 455 CB B3T A 27 9.602 -0.139 0.029 1.00 0.46 C HETATM 456 N B3T A 27 8.730 0.766 -0.697 1.00 0.36 N HETATM 457 CA B3T A 27 10.241 -1.146 -0.925 1.00 0.62 C HETATM 458 C B3T A 27 11.689 -1.424 -0.576 1.00 0.82 C HETATM 459 O B3T A 27 11.981 -2.062 0.439 1.00 1.03 O HETATM 0 HOD1 B3T A 27 8.178 -2.637 0.537 1.00 0.76 H new HETATM 0 H3D2 B3T A 27 7.444 0.741 1.501 1.00 0.76 H new HETATM 0 H2D2 B3T A 27 7.633 -0.388 2.864 1.00 0.76 H new HETATM 0 H1D2 B3T A 27 8.912 0.797 2.506 1.00 0.76 H new HETATM 0 HN B3T A 27 7.748 0.848 -0.435 1.00 0.36 H new HETATM 0 HG B3T A 27 9.536 -1.457 1.721 1.00 0.60 H new HETATM 0 HB B3T A 27 10.396 0.447 0.492 1.00 0.46 H new HETATM 0 HAA B3T A 27 9.677 -2.078 -0.898 1.00 0.62 H new HETATM 0 HA B3T A 27 10.181 -0.767 -1.945 1.00 0.62 H new ATOM 469 N GLY A 28 12.601 -0.942 -1.412 1.00 1.30 N ATOM 470 CA GLY A 28 14.015 -1.122 -1.148 1.00 1.53 C ATOM 471 C GLY A 28 14.472 -0.316 0.049 1.00 1.68 C ATOM 472 O GLY A 28 15.408 -0.696 0.752 1.00 2.18 O ATOM 0 H GLY A 28 12.386 -0.430 -2.268 1.00 1.30 H new ATOM 0 HA2 GLY A 28 14.220 -2.178 -0.974 1.00 1.53 H new ATOM 0 HA3 GLY A 28 14.589 -0.826 -2.026 1.00 1.53 H new ATOM 476 N GLU A 29 13.796 0.795 0.289 1.00 1.96 N ATOM 477 CA GLU A 29 14.122 1.659 1.408 1.00 2.41 C ATOM 478 C GLU A 29 13.055 1.539 2.493 1.00 2.39 C ATOM 479 O GLU A 29 12.139 2.360 2.576 1.00 3.19 O ATOM 480 CB GLU A 29 14.250 3.112 0.937 1.00 3.15 C ATOM 481 CG GLU A 29 14.779 4.056 2.000 1.00 3.91 C ATOM 482 CD GLU A 29 16.085 3.582 2.595 1.00 4.36 C ATOM 483 OE1 GLU A 29 16.080 3.092 3.744 1.00 4.89 O ATOM 484 OE2 GLU A 29 17.126 3.696 1.917 1.00 4.51 O1- ATOM 0 H GLU A 29 13.014 1.120 -0.280 1.00 1.96 H new ATOM 0 HA GLU A 29 15.079 1.347 1.827 1.00 2.41 H new ATOM 0 HB2 GLU A 29 14.912 3.147 0.072 1.00 3.15 H new ATOM 0 HB3 GLU A 29 13.273 3.464 0.605 1.00 3.15 H new ATOM 0 HG2 GLU A 29 14.919 5.046 1.566 1.00 3.91 H new ATOM 0 HG3 GLU A 29 14.038 4.158 2.793 1.00 3.91 H new ATOM 491 N LYS A 30 13.165 0.502 3.308 1.00 1.95 N ATOM 492 CA LYS A 30 12.217 0.283 4.387 1.00 2.32 C ATOM 493 C LYS A 30 12.955 -0.089 5.668 1.00 2.89 C ATOM 494 O LYS A 30 13.038 -1.258 6.049 1.00 3.15 O ATOM 495 CB LYS A 30 11.214 -0.813 4.011 1.00 2.23 C ATOM 496 CG LYS A 30 10.113 -1.000 5.041 1.00 2.98 C ATOM 497 CD LYS A 30 9.176 -2.136 4.668 1.00 3.35 C ATOM 498 CE LYS A 30 8.094 -2.322 5.718 1.00 3.96 C ATOM 499 NZ LYS A 30 8.663 -2.692 7.040 1.00 4.54 N1+ ATOM 0 H LYS A 30 13.901 -0.201 3.242 1.00 1.95 H new ATOM 0 HA LYS A 30 11.665 1.208 4.556 1.00 2.32 H new ATOM 0 HB2 LYS A 30 10.764 -0.569 3.049 1.00 2.23 H new ATOM 0 HB3 LYS A 30 11.747 -1.755 3.884 1.00 2.23 H new ATOM 0 HG2 LYS A 30 10.558 -1.201 6.016 1.00 2.98 H new ATOM 0 HG3 LYS A 30 9.543 -0.076 5.135 1.00 2.98 H new ATOM 0 HD2 LYS A 30 8.717 -1.930 3.701 1.00 3.35 H new ATOM 0 HD3 LYS A 30 9.745 -3.060 4.560 1.00 3.35 H new ATOM 0 HE2 LYS A 30 7.520 -1.401 5.815 1.00 3.96 H new ATOM 0 HE3 LYS A 30 7.400 -3.097 5.391 1.00 3.96 H new ATOM 0 HZ1 LYS A 30 7.906 -3.054 7.655 1.00 4.54 H new ATOM 0 HZ2 LYS A 30 9.387 -3.427 6.913 1.00 4.54 H new ATOM 0 HZ3 LYS A 30 9.094 -1.854 7.479 1.00 4.54 H new HETATM 513 N NH2 A 31 13.497 0.911 6.332 1.00 3.54 N TER 516 NH2 A 31 HETATM 517 ZN ZN A 101 1.857 4.764 -1.710 1.00 0.26 ZN