USER MOD reduce.3.24.130724 H: found=0, std=0, add=239, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 245 hydrogens (59 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 18 PFF H2 : A 18 PFF N : A 17 GLN C :(H bumps) USER MOD NoAdj-H: A 18 PFF H : A 18 PFF N : A 17 GLN C :(H bumps) USER MOD NoAdj-H: A 20 PFF H2 : A 20 PFF N : A 19 GLY C :(H bumps) USER MOD NoAdj-H: A 20 PFF H : A 20 PFF N : A 19 GLY C :(H bumps) USER MOD Set 1.1: A 27 TYR OH : rot -17:sc= 1.18 USER MOD Set 1.2: A 34 NAG O3 : rot 158:sc= 1.24 USER MOD Set 2.1: A 26 LYS NZ :NH3+ 175:sc= 2.34 (180deg=1.05) USER MOD Set 2.2: A 32 NAG O3 : rot -173:sc= 0.659 USER MOD Set 2.3: A 33 NAG O6 : rot 180:sc= 1.01 USER MOD Single : A 1 VAL N :NH3+ -176:sc= 0.854 (180deg=0.802) USER MOD Single : A 11 SER OG : rot 180:sc= 0.122 USER MOD Single : A 13 MET CE :methyl -178:sc= -0.0809 (180deg=-0.0909) USER MOD Single : A 16 SER OG : rot -166:sc= 1.21 USER MOD Single : A 17 GLN : amide:sc= 1.44 K(o=1.4,f=-6.3!) USER MOD Single : A 23 LYS NZ :NH3+ 160:sc= 2.21 (180deg=1.58) USER MOD Single : A 32 NAG O1 : rot 180:sc= 0 USER MOD Single : A 32 NAG O6 : rot 160:sc= 0.825 USER MOD Single : A 33 NAG O3 : rot -65:sc= 1.25 USER MOD Single : A 34 NAG O4 : rot -153:sc= 1.21 USER MOD Single : A 34 NAG O6 : rot 180:sc= 0.89 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 10.640 5.309 5.372 1.00 0.00 N ATOM 2 CA VAL A 1 10.017 4.105 5.974 1.00 0.00 C ATOM 3 C VAL A 1 8.508 4.180 5.801 1.00 0.00 C ATOM 4 O VAL A 1 8.013 5.249 5.462 1.00 0.00 O ATOM 5 CB VAL A 1 10.380 3.943 7.456 1.00 0.00 C ATOM 6 CG1 VAL A 1 11.875 3.662 7.603 1.00 0.00 C ATOM 7 CG2 VAL A 1 10.016 5.173 8.293 1.00 0.00 C ATOM 0 H1 VAL A 1 11.675 5.229 5.428 1.00 0.00 H new ATOM 0 H2 VAL A 1 10.352 5.387 4.376 1.00 0.00 H new ATOM 0 H3 VAL A 1 10.330 6.156 5.890 1.00 0.00 H new ATOM 0 HA VAL A 1 10.406 3.228 5.456 1.00 0.00 H new ATOM 0 HB VAL A 1 9.796 3.103 7.831 1.00 0.00 H new ATOM 0 HG11 VAL A 1 12.122 3.549 8.659 1.00 0.00 H new ATOM 0 HG12 VAL A 1 12.127 2.745 7.071 1.00 0.00 H new ATOM 0 HG13 VAL A 1 12.444 4.492 7.184 1.00 0.00 H new ATOM 0 HG21 VAL A 1 10.296 5.001 9.332 1.00 0.00 H new ATOM 0 HG22 VAL A 1 10.551 6.043 7.912 1.00 0.00 H new ATOM 0 HG23 VAL A 1 8.942 5.351 8.231 1.00 0.00 H new ATOM 19 N GLY A 2 7.770 3.075 5.964 1.00 0.00 N ATOM 20 CA GLY A 2 6.310 3.027 5.771 1.00 0.00 C ATOM 21 C GLY A 2 5.868 3.114 4.303 1.00 0.00 C ATOM 22 O GLY A 2 4.877 2.498 3.910 1.00 0.00 O ATOM 0 H GLY A 2 8.171 2.178 6.237 1.00 0.00 H new ATOM 0 HA2 GLY A 2 5.928 2.101 6.200 1.00 0.00 H new ATOM 0 HA3 GLY A 2 5.854 3.847 6.326 1.00 0.00 H new ATOM 26 N GLU A 3 6.614 3.872 3.499 1.00 0.00 N ATOM 27 CA GLU A 3 6.627 3.830 2.041 1.00 0.00 C ATOM 28 C GLU A 3 6.652 2.397 1.483 1.00 0.00 C ATOM 29 O GLU A 3 7.174 1.479 2.114 1.00 0.00 O ATOM 30 CB GLU A 3 7.865 4.597 1.553 1.00 0.00 C ATOM 31 CG GLU A 3 9.162 3.884 1.968 1.00 0.00 C ATOM 32 CD GLU A 3 10.391 4.762 1.754 1.00 0.00 C ATOM 33 OE1 GLU A 3 10.846 4.832 0.585 1.00 0.00 O ATOM 34 OE2 GLU A 3 10.873 5.309 2.772 1.00 0.00 O ATOM 0 H GLU A 3 7.260 4.569 3.870 1.00 0.00 H new ATOM 0 HA GLU A 3 5.706 4.287 1.680 1.00 0.00 H new ATOM 0 HB2 GLU A 3 7.832 4.693 0.468 1.00 0.00 H new ATOM 0 HB3 GLU A 3 7.855 5.607 1.963 1.00 0.00 H new ATOM 0 HG2 GLU A 3 9.099 3.599 3.018 1.00 0.00 H new ATOM 0 HG3 GLU A 3 9.269 2.964 1.394 1.00 0.00 H new ATOM 41 N CYS A 4 6.150 2.200 0.264 1.00 0.00 N ATOM 42 CA CYS A 4 6.124 0.866 -0.326 1.00 0.00 C ATOM 43 C CYS A 4 7.471 0.462 -0.926 1.00 0.00 C ATOM 44 O CYS A 4 8.247 1.292 -1.404 1.00 0.00 O ATOM 45 CB CYS A 4 5.026 0.778 -1.392 1.00 0.00 C ATOM 46 SG CYS A 4 3.428 1.473 -0.903 1.00 0.00 S ATOM 0 H CYS A 4 5.762 2.936 -0.325 1.00 0.00 H new ATOM 0 HA CYS A 4 5.908 0.166 0.481 1.00 0.00 H new ATOM 0 HB2 CYS A 4 5.370 1.292 -2.289 1.00 0.00 H new ATOM 0 HB3 CYS A 4 4.883 -0.269 -1.660 1.00 0.00 H new ATOM 51 N VAL A 5 7.699 -0.844 -1.064 1.00 0.00 N ATOM 52 CA VAL A 5 8.871 -1.407 -1.729 1.00 0.00 C ATOM 53 C VAL A 5 8.590 -1.410 -3.227 1.00 0.00 C ATOM 54 O VAL A 5 8.432 -2.457 -3.847 1.00 0.00 O ATOM 55 CB VAL A 5 9.196 -2.806 -1.180 1.00 0.00 C ATOM 56 CG1 VAL A 5 10.543 -3.305 -1.713 1.00 0.00 C ATOM 57 CG2 VAL A 5 9.292 -2.784 0.348 1.00 0.00 C ATOM 0 H VAL A 5 7.059 -1.554 -0.708 1.00 0.00 H new ATOM 0 HA VAL A 5 9.758 -0.805 -1.534 1.00 0.00 H new ATOM 0 HB VAL A 5 8.391 -3.466 -1.503 1.00 0.00 H new ATOM 0 HG11 VAL A 5 10.749 -4.296 -1.310 1.00 0.00 H new ATOM 0 HG12 VAL A 5 10.507 -3.356 -2.801 1.00 0.00 H new ATOM 0 HG13 VAL A 5 11.332 -2.618 -1.408 1.00 0.00 H new ATOM 0 HG21 VAL A 5 9.523 -3.785 0.713 1.00 0.00 H new ATOM 0 HG22 VAL A 5 10.080 -2.096 0.653 1.00 0.00 H new ATOM 0 HG23 VAL A 5 8.341 -2.455 0.768 1.00 0.00 H new ATOM 67 N ARG A 6 8.405 -0.197 -3.767 1.00 0.00 N ATOM 68 CA ARG A 6 8.306 0.168 -5.186 1.00 0.00 C ATOM 69 C ARG A 6 7.370 -0.774 -5.945 1.00 0.00 C ATOM 70 O ARG A 6 7.581 -1.118 -7.102 1.00 0.00 O ATOM 71 CB ARG A 6 9.721 0.312 -5.781 1.00 0.00 C ATOM 72 CG ARG A 6 10.435 1.615 -5.358 1.00 0.00 C ATOM 73 CD ARG A 6 10.356 1.904 -3.851 1.00 0.00 C ATOM 74 NE ARG A 6 11.173 3.050 -3.419 1.00 0.00 N ATOM 75 CZ ARG A 6 11.074 3.606 -2.215 1.00 0.00 C ATOM 76 NH1 ARG A 6 10.204 3.204 -1.328 1.00 0.00 N ATOM 77 NH2 ARG A 6 11.836 4.595 -1.820 1.00 0.00 N ATOM 0 H ARG A 6 8.313 0.625 -3.169 1.00 0.00 H new ATOM 0 HA ARG A 6 7.833 1.144 -5.293 1.00 0.00 H new ATOM 0 HB2 ARG A 6 10.325 -0.541 -5.473 1.00 0.00 H new ATOM 0 HB3 ARG A 6 9.655 0.279 -6.868 1.00 0.00 H new ATOM 0 HG2 ARG A 6 11.483 1.556 -5.653 1.00 0.00 H new ATOM 0 HG3 ARG A 6 9.997 2.452 -5.902 1.00 0.00 H new ATOM 0 HD2 ARG A 6 9.316 2.089 -3.581 1.00 0.00 H new ATOM 0 HD3 ARG A 6 10.674 1.017 -3.304 1.00 0.00 H new ATOM 0 HE ARG A 6 11.850 3.437 -4.077 1.00 0.00 H new ATOM 0 HH11 ARG A 6 9.569 2.437 -1.548 1.00 0.00 H new ATOM 0 HH12 ARG A 6 10.160 3.657 -0.415 1.00 0.00 H new ATOM 0 HH21 ARG A 6 12.546 4.974 -2.447 1.00 0.00 H new ATOM 0 HH22 ARG A 6 11.720 4.987 -0.885 1.00 0.00 H new ATOM 91 N GLY A 7 6.312 -1.155 -5.233 1.00 0.00 N ATOM 92 CA GLY A 7 5.250 -2.049 -5.696 1.00 0.00 C ATOM 93 C GLY A 7 4.875 -3.164 -4.713 1.00 0.00 C ATOM 94 O GLY A 7 3.808 -3.758 -4.866 1.00 0.00 O ATOM 0 H GLY A 7 6.164 -0.836 -4.276 1.00 0.00 H new ATOM 0 HA2 GLY A 7 4.361 -1.455 -5.907 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.561 -2.503 -6.637 1.00 0.00 H new ATOM 98 N ARG A 8 5.687 -3.455 -3.686 1.00 0.00 N ATOM 99 CA ARG A 8 5.369 -4.506 -2.715 1.00 0.00 C ATOM 100 C ARG A 8 5.615 -4.048 -1.285 1.00 0.00 C ATOM 101 O ARG A 8 5.937 -2.895 -1.044 1.00 0.00 O ATOM 102 CB ARG A 8 6.174 -5.770 -3.067 1.00 0.00 C ATOM 103 CG ARG A 8 5.412 -6.757 -3.963 1.00 0.00 C ATOM 104 CD ARG A 8 3.976 -7.080 -3.515 1.00 0.00 C ATOM 105 NE ARG A 8 3.848 -7.350 -2.065 1.00 0.00 N ATOM 106 CZ ARG A 8 2.771 -7.099 -1.326 1.00 0.00 C ATOM 107 NH1 ARG A 8 1.682 -6.572 -1.830 1.00 0.00 N ATOM 108 NH2 ARG A 8 2.746 -7.336 -0.040 1.00 0.00 N ATOM 0 H ARG A 8 6.569 -2.975 -3.508 1.00 0.00 H new ATOM 0 HA ARG A 8 4.306 -4.738 -2.772 1.00 0.00 H new ATOM 0 HB2 ARG A 8 7.096 -5.475 -3.568 1.00 0.00 H new ATOM 0 HB3 ARG A 8 6.460 -6.276 -2.145 1.00 0.00 H new ATOM 0 HG2 ARG A 8 5.377 -6.351 -4.974 1.00 0.00 H new ATOM 0 HG3 ARG A 8 5.977 -7.688 -4.013 1.00 0.00 H new ATOM 0 HD2 ARG A 8 3.327 -6.245 -3.778 1.00 0.00 H new ATOM 0 HD3 ARG A 8 3.619 -7.948 -4.069 1.00 0.00 H new ATOM 0 HE ARG A 8 4.653 -7.763 -1.593 1.00 0.00 H new ATOM 0 HH11 ARG A 8 1.640 -6.339 -2.822 1.00 0.00 H new ATOM 0 HH12 ARG A 8 0.876 -6.395 -1.230 1.00 0.00 H new ATOM 0 HH21 ARG A 8 3.568 -7.724 0.423 1.00 0.00 H new ATOM 0 HH22 ARG A 8 1.905 -7.133 0.500 1.00 0.00 H new ATOM 122 N CYS A 9 5.416 -4.967 -0.344 1.00 0.00 N ATOM 123 CA CYS A 9 5.672 -4.858 1.076 1.00 0.00 C ATOM 124 C CYS A 9 5.524 -6.268 1.676 1.00 0.00 C ATOM 125 O CYS A 9 5.235 -7.201 0.918 1.00 0.00 O ATOM 126 CB CYS A 9 4.673 -3.860 1.653 1.00 0.00 C ATOM 127 SG CYS A 9 5.378 -2.226 1.946 1.00 0.00 S ATOM 0 H CYS A 9 5.039 -5.884 -0.584 1.00 0.00 H new ATOM 0 HA CYS A 9 6.673 -4.494 1.306 1.00 0.00 H new ATOM 0 HB2 CYS A 9 3.829 -3.766 0.969 1.00 0.00 H new ATOM 0 HB3 CYS A 9 4.281 -4.252 2.592 1.00 0.00 H new ATOM 132 N PRO A 10 5.707 -6.436 2.995 1.00 0.00 N ATOM 133 CA PRO A 10 5.605 -7.719 3.687 1.00 0.00 C ATOM 134 C PRO A 10 4.265 -8.462 3.552 1.00 0.00 C ATOM 135 O PRO A 10 3.346 -8.049 2.838 1.00 0.00 O ATOM 136 CB PRO A 10 5.922 -7.408 5.155 1.00 0.00 C ATOM 137 CG PRO A 10 6.849 -6.201 5.060 1.00 0.00 C ATOM 138 CD PRO A 10 6.237 -5.424 3.898 1.00 0.00 C ATOM 0 HA PRO A 10 6.301 -8.418 3.224 1.00 0.00 H new ATOM 0 HB2 PRO A 10 5.020 -7.180 5.723 1.00 0.00 H new ATOM 0 HB3 PRO A 10 6.406 -8.250 5.650 1.00 0.00 H new ATOM 0 HG2 PRO A 10 6.857 -5.619 5.981 1.00 0.00 H new ATOM 0 HG3 PRO A 10 7.880 -6.493 4.858 1.00 0.00 H new ATOM 0 HD2 PRO A 10 5.449 -4.755 4.244 1.00 0.00 H new ATOM 0 HD3 PRO A 10 6.985 -4.806 3.401 1.00 0.00 H new ATOM 146 N SER A 11 4.190 -9.585 4.271 1.00 0.00 N ATOM 147 CA SER A 11 3.098 -10.548 4.396 1.00 0.00 C ATOM 148 C SER A 11 1.690 -9.984 4.208 1.00 0.00 C ATOM 149 O SER A 11 1.057 -9.486 5.142 1.00 0.00 O ATOM 150 CB SER A 11 3.222 -11.218 5.760 1.00 0.00 C ATOM 151 OG SER A 11 4.586 -11.534 5.966 1.00 0.00 O ATOM 0 H SER A 11 4.984 -9.871 4.843 1.00 0.00 H new ATOM 0 HA SER A 11 3.209 -11.254 3.573 1.00 0.00 H new ATOM 0 HB2 SER A 11 2.861 -10.554 6.546 1.00 0.00 H new ATOM 0 HB3 SER A 11 2.611 -12.120 5.799 1.00 0.00 H new ATOM 0 HG SER A 11 4.694 -11.965 6.839 1.00 0.00 H new ATOM 157 N GLY A 12 1.177 -10.089 2.983 1.00 0.00 N ATOM 158 CA GLY A 12 -0.174 -9.648 2.647 1.00 0.00 C ATOM 159 C GLY A 12 -0.410 -8.164 2.927 1.00 0.00 C ATOM 160 O GLY A 12 -1.522 -7.780 3.285 1.00 0.00 O ATOM 0 H GLY A 12 1.689 -10.484 2.194 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -0.362 -9.846 1.592 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -0.894 -10.237 3.215 1.00 0.00 H new ATOM 164 N MET A 13 0.630 -7.328 2.880 1.00 0.00 N ATOM 165 CA MET A 13 0.455 -5.878 2.910 1.00 0.00 C ATOM 166 C MET A 13 0.146 -5.373 1.500 1.00 0.00 C ATOM 167 O MET A 13 0.419 -6.062 0.512 1.00 0.00 O ATOM 168 CB MET A 13 1.736 -5.207 3.410 1.00 0.00 C ATOM 169 CG MET A 13 2.171 -5.700 4.794 1.00 0.00 C ATOM 170 SD MET A 13 1.116 -5.149 6.155 1.00 0.00 S ATOM 171 CE MET A 13 1.708 -3.444 6.325 1.00 0.00 C ATOM 0 H MET A 13 1.602 -7.633 2.821 1.00 0.00 H new ATOM 0 HA MET A 13 -0.368 -5.634 3.581 1.00 0.00 H new ATOM 0 HB2 MET A 13 2.539 -5.392 2.696 1.00 0.00 H new ATOM 0 HB3 MET A 13 1.584 -4.128 3.446 1.00 0.00 H new ATOM 0 HG2 MET A 13 2.193 -6.790 4.787 1.00 0.00 H new ATOM 0 HG3 MET A 13 3.190 -5.362 4.982 1.00 0.00 H new ATOM 0 HE1 MET A 13 1.187 -2.959 7.150 1.00 0.00 H new ATOM 0 HE2 MET A 13 2.780 -3.449 6.525 1.00 0.00 H new ATOM 0 HE3 MET A 13 1.514 -2.898 5.402 1.00 0.00 H new ATOM 181 N CYS A 14 -0.355 -4.147 1.397 1.00 0.00 N ATOM 182 CA CYS A 14 -0.704 -3.520 0.130 1.00 0.00 C ATOM 183 C CYS A 14 -0.306 -2.035 0.150 1.00 0.00 C ATOM 184 O CYS A 14 -0.066 -1.490 1.226 1.00 0.00 O ATOM 185 CB CYS A 14 -2.211 -3.670 -0.097 1.00 0.00 C ATOM 186 SG CYS A 14 -2.998 -5.230 0.413 1.00 0.00 S ATOM 0 H CYS A 14 -0.533 -3.552 2.206 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.166 -4.005 -0.685 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -2.711 -2.856 0.428 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -2.405 -3.530 -1.160 1.00 0.00 H new ATOM 191 N CYS A 15 -0.250 -1.392 -1.024 1.00 0.00 N ATOM 192 CA CYS A 15 0.294 -0.043 -1.211 1.00 0.00 C ATOM 193 C CYS A 15 -0.791 0.981 -1.591 1.00 0.00 C ATOM 194 O CYS A 15 -1.613 0.700 -2.467 1.00 0.00 O ATOM 195 CB CYS A 15 1.343 -0.133 -2.324 1.00 0.00 C ATOM 196 SG CYS A 15 2.286 1.387 -2.577 1.00 0.00 S ATOM 0 H CYS A 15 -0.591 -1.807 -1.891 1.00 0.00 H new ATOM 0 HA CYS A 15 0.728 0.305 -0.273 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.035 -0.942 -2.091 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.845 -0.398 -3.257 1.00 0.00 H new ATOM 201 N SER A 16 -0.793 2.167 -0.966 1.00 0.00 N ATOM 202 CA SER A 16 -1.832 3.190 -1.126 1.00 0.00 C ATOM 203 C SER A 16 -1.554 4.155 -2.274 1.00 0.00 C ATOM 204 O SER A 16 -0.443 4.215 -2.803 1.00 0.00 O ATOM 205 CB SER A 16 -1.937 4.025 0.155 1.00 0.00 C ATOM 206 OG SER A 16 -0.861 4.949 0.243 1.00 0.00 O ATOM 0 H SER A 16 -0.054 2.446 -0.321 1.00 0.00 H new ATOM 0 HA SER A 16 -2.755 2.651 -1.342 1.00 0.00 H new ATOM 0 HB2 SER A 16 -2.886 4.562 0.168 1.00 0.00 H new ATOM 0 HB3 SER A 16 -1.930 3.368 1.025 1.00 0.00 H new ATOM 0 HG SER A 16 -0.815 5.312 1.152 1.00 0.00 H new ATOM 212 N GLN A 17 -2.524 5.026 -2.582 1.00 0.00 N ATOM 213 CA GLN A 17 -2.297 6.116 -3.524 1.00 0.00 C ATOM 214 C GLN A 17 -1.218 7.091 -3.051 1.00 0.00 C ATOM 215 O GLN A 17 -0.735 7.902 -3.833 1.00 0.00 O ATOM 216 CB GLN A 17 -3.573 6.942 -3.749 1.00 0.00 C ATOM 217 CG GLN A 17 -4.838 6.158 -4.097 1.00 0.00 C ATOM 218 CD GLN A 17 -5.675 5.845 -2.862 1.00 0.00 C ATOM 219 OE1 GLN A 17 -5.171 5.371 -1.854 1.00 0.00 O ATOM 220 NE2 GLN A 17 -6.974 6.067 -2.919 1.00 0.00 N ATOM 0 H GLN A 17 -3.466 4.993 -2.192 1.00 0.00 H new ATOM 0 HA GLN A 17 -1.978 5.629 -4.445 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -3.768 7.522 -2.847 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -3.381 7.655 -4.551 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -5.437 6.732 -4.805 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -4.563 5.228 -4.593 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -7.387 6.463 -3.763 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -7.565 5.843 -2.119 1.00 0.00 H new HETATM 229 N PFF A 18 -0.842 7.027 -1.773 1.00 0.00 N HETATM 230 CA PFF A 18 0.148 7.915 -1.188 1.00 0.00 C HETATM 231 C PFF A 18 1.515 7.226 -1.114 1.00 0.00 C HETATM 232 O PFF A 18 2.455 7.778 -0.551 1.00 0.00 O HETATM 233 CB PFF A 18 -0.380 8.384 0.173 1.00 0.00 C HETATM 234 CG PFF A 18 -1.818 8.872 0.089 1.00 0.00 C HETATM 235 CD1 PFF A 18 -2.098 10.095 -0.545 1.00 0.00 C HETATM 236 CD2 PFF A 18 -2.878 8.014 0.440 1.00 0.00 C HETATM 237 CE1 PFF A 18 -3.428 10.469 -0.805 1.00 0.00 C HETATM 238 CE2 PFF A 18 -4.207 8.379 0.163 1.00 0.00 C HETATM 239 CZ PFF A 18 -4.483 9.612 -0.450 1.00 0.00 C HETATM 240 F PFF A 18 -5.772 9.981 -0.676 1.00 0.00 F HETATM 0 HE2 PFF A 18 -5.023 7.705 0.424 1.00 0.00 H new HETATM 0 HE1 PFF A 18 -3.641 11.425 -1.283 1.00 0.00 H new HETATM 0 HD2 PFF A 18 -2.667 7.063 0.929 1.00 0.00 H new HETATM 0 HD1 PFF A 18 -1.281 10.756 -0.836 1.00 0.00 H new HETATM 0 HB3 PFF A 18 -0.317 7.564 0.888 1.00 0.00 H new HETATM 0 HB2 PFF A 18 0.254 9.186 0.551 1.00 0.00 H new HETATM 0 HA PFF A 18 0.304 8.796 -1.810 1.00 0.00 H new ATOM 249 N GLY A 19 1.637 6.013 -1.672 1.00 0.00 N ATOM 250 CA GLY A 19 2.912 5.310 -1.710 1.00 0.00 C ATOM 251 C GLY A 19 3.299 4.692 -0.370 1.00 0.00 C ATOM 252 O GLY A 19 4.458 4.327 -0.199 1.00 0.00 O ATOM 0 H GLY A 19 0.864 5.505 -2.101 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.864 4.525 -2.464 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.693 6.004 -2.022 1.00 0.00 H new HETATM 256 N PFF A 20 2.354 4.555 0.568 1.00 0.00 N HETATM 257 CA PFF A 20 2.577 3.912 1.860 1.00 0.00 C HETATM 258 C PFF A 20 1.929 2.528 1.915 1.00 0.00 C HETATM 259 O PFF A 20 0.968 2.261 1.188 1.00 0.00 O HETATM 260 CB PFF A 20 1.984 4.800 2.953 1.00 0.00 C HETATM 261 CG PFF A 20 2.872 5.959 3.342 1.00 0.00 C HETATM 262 CD1 PFF A 20 2.738 7.208 2.713 1.00 0.00 C HETATM 263 CD2 PFF A 20 3.867 5.769 4.317 1.00 0.00 C HETATM 264 CE1 PFF A 20 3.581 8.272 3.076 1.00 0.00 C HETATM 265 CE2 PFF A 20 4.734 6.822 4.657 1.00 0.00 C HETATM 266 CZ PFF A 20 4.579 8.079 4.048 1.00 0.00 C HETATM 267 F PFF A 20 5.392 9.109 4.404 1.00 0.00 F HETATM 0 HE2 PFF A 20 5.524 6.664 5.391 1.00 0.00 H new HETATM 0 HE1 PFF A 20 3.461 9.247 2.604 1.00 0.00 H new HETATM 0 HD2 PFF A 20 3.966 4.802 4.811 1.00 0.00 H new HETATM 0 HD1 PFF A 20 1.980 7.352 1.943 1.00 0.00 H new HETATM 0 HB3 PFF A 20 1.024 5.188 2.613 1.00 0.00 H new HETATM 0 HB2 PFF A 20 1.787 4.192 3.836 1.00 0.00 H new HETATM 0 HA PFF A 20 3.649 3.783 2.008 1.00 0.00 H new ATOM 276 N CYS A 21 2.417 1.660 2.805 1.00 0.00 N ATOM 277 CA CYS A 21 1.892 0.307 2.937 1.00 0.00 C ATOM 278 C CYS A 21 0.967 0.115 4.136 1.00 0.00 C ATOM 279 O CYS A 21 1.161 0.714 5.190 1.00 0.00 O ATOM 280 CB CYS A 21 3.046 -0.685 3.048 1.00 0.00 C ATOM 281 SG CYS A 21 3.836 -1.002 1.468 1.00 0.00 S ATOM 0 H CYS A 21 3.180 1.876 3.447 1.00 0.00 H new ATOM 0 HA CYS A 21 1.296 0.129 2.042 1.00 0.00 H new ATOM 0 HB2 CYS A 21 3.786 -0.299 3.749 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.675 -1.624 3.460 1.00 0.00 H new ATOM 286 N GLY A 22 0.010 -0.804 3.998 1.00 0.00 N ATOM 287 CA GLY A 22 -0.859 -1.206 5.094 1.00 0.00 C ATOM 288 C GLY A 22 -1.754 -2.364 4.669 1.00 0.00 C ATOM 289 O GLY A 22 -1.475 -3.039 3.676 1.00 0.00 O ATOM 0 H GLY A 22 -0.181 -1.288 3.121 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -0.257 -1.500 5.954 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -1.472 -0.361 5.408 1.00 0.00 H new ATOM 293 N LYS A 23 -2.834 -2.587 5.418 1.00 0.00 N ATOM 294 CA LYS A 23 -3.916 -3.504 5.058 1.00 0.00 C ATOM 295 C LYS A 23 -5.225 -2.715 5.030 1.00 0.00 C ATOM 296 O LYS A 23 -5.255 -1.558 5.442 1.00 0.00 O ATOM 297 CB LYS A 23 -3.976 -4.660 6.072 1.00 0.00 C ATOM 298 CG LYS A 23 -2.696 -5.506 6.041 1.00 0.00 C ATOM 299 CD LYS A 23 -2.757 -6.626 7.088 1.00 0.00 C ATOM 300 CE LYS A 23 -1.444 -7.417 7.131 1.00 0.00 C ATOM 301 NZ LYS A 23 -1.282 -8.286 5.944 1.00 0.00 N ATOM 0 H LYS A 23 -2.985 -2.124 6.314 1.00 0.00 H new ATOM 0 HA LYS A 23 -3.743 -3.939 4.074 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -4.123 -4.258 7.074 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -4.836 -5.293 5.853 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -2.564 -5.937 5.049 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -1.831 -4.871 6.231 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -2.960 -6.199 8.070 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -3.583 -7.299 6.857 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -0.605 -6.724 7.190 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -1.418 -8.027 8.034 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -0.279 -8.535 5.830 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -1.842 -9.154 6.070 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -1.612 -7.781 5.097 1.00 0.00 H new ATOM 315 N GLY A 24 -6.311 -3.325 4.562 1.00 0.00 N ATOM 316 CA GLY A 24 -7.601 -2.642 4.503 1.00 0.00 C ATOM 317 C GLY A 24 -7.686 -1.599 3.378 1.00 0.00 C ATOM 318 O GLY A 24 -6.780 -1.495 2.547 1.00 0.00 O ATOM 0 H GLY A 24 -6.324 -4.286 4.220 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -8.390 -3.381 4.364 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -7.789 -2.152 5.458 1.00 0.00 H new ATOM 322 N PRO A 25 -8.801 -0.850 3.332 1.00 0.00 N ATOM 323 CA PRO A 25 -9.225 -0.024 2.207 1.00 0.00 C ATOM 324 C PRO A 25 -8.127 0.798 1.526 1.00 0.00 C ATOM 325 O PRO A 25 -7.657 0.398 0.464 1.00 0.00 O ATOM 326 CB PRO A 25 -10.395 0.813 2.736 1.00 0.00 C ATOM 327 CG PRO A 25 -11.051 -0.161 3.712 1.00 0.00 C ATOM 328 CD PRO A 25 -9.853 -0.878 4.337 1.00 0.00 C ATOM 0 HA PRO A 25 -9.527 -0.662 1.377 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -10.057 1.724 3.231 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -11.075 1.116 1.940 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -11.647 0.359 4.462 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -11.717 -0.857 3.202 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -9.533 -0.379 5.251 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -10.108 -1.903 4.606 1.00 0.00 H new ATOM 336 N LYS A 26 -7.704 1.937 2.089 1.00 0.00 N ATOM 337 CA LYS A 26 -6.858 2.902 1.376 1.00 0.00 C ATOM 338 C LYS A 26 -5.477 2.360 0.999 1.00 0.00 C ATOM 339 O LYS A 26 -4.851 2.871 0.079 1.00 0.00 O ATOM 340 CB LYS A 26 -6.720 4.185 2.203 1.00 0.00 C ATOM 341 CG LYS A 26 -8.076 4.887 2.355 1.00 0.00 C ATOM 342 CD LYS A 26 -7.956 6.225 3.091 1.00 0.00 C ATOM 343 CE LYS A 26 -7.255 7.291 2.242 1.00 0.00 C ATOM 344 NZ LYS A 26 -7.265 8.590 2.947 1.00 0.00 N ATOM 0 H LYS A 26 -7.936 2.214 3.043 1.00 0.00 H new ATOM 0 HA LYS A 26 -7.362 3.113 0.433 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -6.317 3.946 3.187 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -6.010 4.858 1.722 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -8.509 5.054 1.369 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -8.761 4.236 2.898 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -8.950 6.577 3.365 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -7.402 6.079 4.018 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -6.228 6.987 2.038 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -7.756 7.387 1.279 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -6.715 9.285 2.403 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -8.245 8.924 3.045 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -6.842 8.476 3.890 1.00 0.00 H new ATOM 358 N TYR A 27 -5.011 1.303 1.660 1.00 0.00 N ATOM 359 CA TYR A 27 -3.756 0.660 1.291 1.00 0.00 C ATOM 360 C TYR A 27 -3.968 -0.423 0.246 1.00 0.00 C ATOM 361 O TYR A 27 -3.167 -0.573 -0.672 1.00 0.00 O ATOM 362 CB TYR A 27 -3.125 0.037 2.528 1.00 0.00 C ATOM 363 CG TYR A 27 -2.761 1.060 3.583 1.00 0.00 C ATOM 364 CD1 TYR A 27 -1.613 1.851 3.409 1.00 0.00 C ATOM 365 CD2 TYR A 27 -3.551 1.219 4.737 1.00 0.00 C ATOM 366 CE1 TYR A 27 -1.183 2.707 4.438 1.00 0.00 C ATOM 367 CE2 TYR A 27 -3.143 2.112 5.746 1.00 0.00 C ATOM 368 CZ TYR A 27 -1.948 2.835 5.608 1.00 0.00 C ATOM 369 OH TYR A 27 -1.597 3.745 6.555 1.00 0.00 O ATOM 0 H TYR A 27 -5.486 0.874 2.455 1.00 0.00 H new ATOM 0 HA TYR A 27 -3.101 1.421 0.868 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -3.817 -0.689 2.956 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -2.229 -0.511 2.236 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -1.060 1.801 2.483 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -4.467 0.658 4.848 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -0.265 3.265 4.328 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -3.751 2.241 6.629 1.00 0.00 H new ATOM 0 HH TYR A 27 -0.670 4.027 6.410 1.00 0.00 H new ATOM 379 N CYS A 28 -5.025 -1.217 0.389 1.00 0.00 N ATOM 380 CA CYS A 28 -5.191 -2.391 -0.440 1.00 0.00 C ATOM 381 C CYS A 28 -6.174 -2.193 -1.595 1.00 0.00 C ATOM 382 O CYS A 28 -5.824 -2.512 -2.734 1.00 0.00 O ATOM 383 CB CYS A 28 -5.525 -3.562 0.472 1.00 0.00 C ATOM 384 SG CYS A 28 -4.937 -5.117 -0.241 1.00 0.00 S ATOM 0 H CYS A 28 -5.771 -1.065 1.068 1.00 0.00 H new ATOM 0 HA CYS A 28 -4.258 -2.605 -0.961 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -5.069 -3.409 1.450 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -6.603 -3.612 0.628 1.00 0.00 H new ATOM 389 N GLY A 29 -7.335 -1.585 -1.344 1.00 0.00 N ATOM 390 CA GLY A 29 -8.318 -1.268 -2.380 1.00 0.00 C ATOM 391 C GLY A 29 -8.226 0.175 -2.890 1.00 0.00 C ATOM 392 O GLY A 29 -8.766 0.474 -3.952 1.00 0.00 O ATOM 0 H GLY A 29 -7.621 -1.297 -0.408 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -8.183 -1.951 -3.219 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -9.319 -1.442 -1.985 1.00 0.00 H new ATOM 396 N ARG A 30 -7.539 1.062 -2.156 1.00 0.00 N ATOM 397 CA ARG A 30 -7.295 2.483 -2.455 1.00 0.00 C ATOM 398 C ARG A 30 -8.562 3.337 -2.422 1.00 0.00 C ATOM 399 O ARG A 30 -8.612 4.319 -1.684 1.00 0.00 O ATOM 400 CB ARG A 30 -6.514 2.631 -3.772 1.00 0.00 C ATOM 401 CG ARG A 30 -5.043 2.320 -3.481 1.00 0.00 C ATOM 402 CD ARG A 30 -4.253 1.925 -4.736 1.00 0.00 C ATOM 403 NE ARG A 30 -3.453 0.732 -4.443 1.00 0.00 N ATOM 404 CZ ARG A 30 -3.994 -0.442 -4.168 1.00 0.00 C ATOM 405 NH1 ARG A 30 -5.114 -0.846 -4.716 1.00 0.00 N ATOM 406 NH2 ARG A 30 -3.478 -1.198 -3.239 1.00 0.00 N ATOM 0 H ARG A 30 -7.108 0.787 -1.274 1.00 0.00 H new ATOM 0 HA ARG A 30 -6.675 2.878 -1.651 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -6.906 1.950 -4.527 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -6.620 3.641 -4.168 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -4.576 3.193 -3.025 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -4.986 1.511 -2.753 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -4.935 1.727 -5.563 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -3.606 2.745 -5.046 1.00 0.00 H new ATOM 0 HE ARG A 30 -2.436 0.811 -4.452 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -5.601 -0.246 -5.382 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -5.498 -1.760 -4.477 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -2.656 -0.883 -2.724 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -3.897 -2.104 -3.028 1.00 0.00 H new HETATM 420 N NH2 A 31 -9.581 2.989 -3.194 1.00 0.00 N TER 423 NH2 A 31 HETATM 424 C1 NAG A 32 -8.216 13.859 0.999 1.00 0.00 C HETATM 425 C2 NAG A 32 -8.155 12.508 1.714 1.00 0.00 C HETATM 426 C3 NAG A 32 -6.885 12.440 2.580 1.00 0.00 C HETATM 427 C4 NAG A 32 -5.650 12.898 1.802 1.00 0.00 C HETATM 428 C5 NAG A 32 -5.918 14.298 1.262 1.00 0.00 C HETATM 429 C6 NAG A 32 -4.652 14.865 0.588 1.00 0.00 C HETATM 430 C7 NAG A 32 -9.921 11.135 2.837 1.00 0.00 C HETATM 431 C8 NAG A 32 -11.219 11.210 3.582 1.00 0.00 C HETATM 432 N2 NAG A 32 -9.381 12.303 2.517 1.00 0.00 N HETATM 433 O1 NAG A 32 -9.132 13.799 -0.015 1.00 0.00 O HETATM 434 O3 NAG A 32 -6.644 11.107 2.977 1.00 0.00 O HETATM 435 O4 NAG A 32 -4.472 12.930 2.638 1.00 0.00 O HETATM 436 O5 NAG A 32 -6.998 14.194 0.351 1.00 0.00 O HETATM 437 O6 NAG A 32 -3.957 13.910 -0.203 1.00 0.00 O HETATM 438 O7 NAG A 32 -9.424 10.046 2.576 1.00 0.00 O HETATM 0 HO6 NAG A 32 -3.377 14.374 -0.842 1.00 0.00 H new HETATM 0 HO3 NAG A 32 -5.900 11.085 3.615 1.00 0.00 H new HETATM 0 HO1 NAG A 32 -9.171 14.665 -0.472 1.00 0.00 H new HETATM 0 HN2 NAG A 32 -9.856 13.140 2.857 1.00 0.00 H new HETATM 0 H83 NAG A 32 -11.071 11.748 4.518 1.00 0.00 H new HETATM 0 H82 NAG A 32 -11.957 11.735 2.975 1.00 0.00 H new HETATM 0 H81 NAG A 32 -11.575 10.202 3.795 1.00 0.00 H new HETATM 0 H62 NAG A 32 -4.932 15.711 -0.040 1.00 0.00 H new HETATM 0 H61 NAG A 32 -3.980 15.247 1.357 1.00 0.00 H new HETATM 0 H5 NAG A 32 -6.177 14.988 2.065 1.00 0.00 H new HETATM 0 H4 NAG A 32 -5.465 12.191 0.994 1.00 0.00 H new HETATM 0 H3 NAG A 32 -7.051 13.092 3.438 1.00 0.00 H new HETATM 0 H2 NAG A 32 -8.106 11.703 0.981 1.00 0.00 H new HETATM 0 H1 NAG A 32 -8.457 14.590 1.771 1.00 0.00 H new HETATM 453 C1 NAG A 33 -3.697 11.779 2.709 1.00 0.00 C HETATM 454 C2 NAG A 33 -2.250 12.219 2.787 1.00 0.00 C HETATM 455 C3 NAG A 33 -1.382 10.992 3.136 1.00 0.00 C HETATM 456 C4 NAG A 33 -1.977 10.061 4.212 1.00 0.00 C HETATM 457 C5 NAG A 33 -3.475 9.821 3.985 1.00 0.00 C HETATM 458 C6 NAG A 33 -4.090 9.052 5.176 1.00 0.00 C HETATM 459 C7 NAG A 33 -0.742 12.979 0.873 1.00 0.00 C HETATM 460 C8 NAG A 33 -0.753 13.743 -0.414 1.00 0.00 C HETATM 461 N2 NAG A 33 -1.909 12.891 1.501 1.00 0.00 N HETATM 462 O3 NAG A 33 -0.159 11.479 3.635 1.00 0.00 O HETATM 463 O4 NAG A 33 -1.305 8.779 4.167 1.00 0.00 O HETATM 464 O5 NAG A 33 -4.128 11.069 3.860 1.00 0.00 O HETATM 465 O6 NAG A 33 -5.464 8.717 5.009 1.00 0.00 O HETATM 466 O7 NAG A 33 0.296 12.476 1.278 1.00 0.00 O HETATM 0 HO6 NAG A 33 -5.781 8.232 5.800 1.00 0.00 H new HETATM 0 HO3 NAG A 33 0.317 11.957 2.924 1.00 0.00 H new HETATM 0 HN2 NAG A 33 -2.689 13.353 1.033 1.00 0.00 H new HETATM 0 H83 NAG A 33 -1.441 13.268 -1.113 1.00 0.00 H new HETATM 0 H82 NAG A 33 -1.076 14.767 -0.227 1.00 0.00 H new HETATM 0 H81 NAG A 33 0.250 13.752 -0.841 1.00 0.00 H new HETATM 0 H62 NAG A 33 -3.521 8.136 5.335 1.00 0.00 H new HETATM 0 H61 NAG A 33 -3.982 9.655 6.078 1.00 0.00 H new HETATM 0 H5 NAG A 33 -3.603 9.230 3.078 1.00 0.00 H new HETATM 0 H4 NAG A 33 -1.837 10.544 5.179 1.00 0.00 H new HETATM 0 H3 NAG A 33 -1.294 10.399 2.225 1.00 0.00 H new HETATM 0 H2 NAG A 33 -2.062 12.947 3.576 1.00 0.00 H new HETATM 480 C1 NAG A 34 -0.740 8.300 5.343 1.00 0.00 C HETATM 481 C2 NAG A 34 -0.411 6.823 5.140 1.00 0.00 C HETATM 482 C3 NAG A 34 0.324 6.394 6.408 1.00 0.00 C HETATM 483 C4 NAG A 34 1.581 7.227 6.603 1.00 0.00 C HETATM 484 C5 NAG A 34 1.151 8.687 6.758 1.00 0.00 C HETATM 485 C6 NAG A 34 2.396 9.579 6.924 1.00 0.00 C HETATM 486 C7 NAG A 34 -2.110 5.700 3.726 1.00 0.00 C HETATM 487 C8 NAG A 34 -3.462 5.050 3.687 1.00 0.00 C HETATM 488 N2 NAG A 34 -1.639 6.028 4.923 1.00 0.00 N HETATM 489 O3 NAG A 34 0.781 5.067 6.342 1.00 0.00 O HETATM 490 O4 NAG A 34 2.286 6.687 7.717 1.00 0.00 O HETATM 491 O5 NAG A 34 0.437 9.063 5.593 1.00 0.00 O HETATM 492 O6 NAG A 34 3.248 9.118 7.967 1.00 0.00 O HETATM 493 O7 NAG A 34 -1.511 5.905 2.681 1.00 0.00 O HETATM 0 HO6 NAG A 34 4.026 9.709 8.039 1.00 0.00 H new HETATM 0 HO4 NAG A 34 2.820 7.392 8.139 1.00 0.00 H new HETATM 0 HO3 NAG A 34 1.514 4.941 6.980 1.00 0.00 H new HETATM 0 HN2 NAG A 34 -2.156 5.712 5.744 1.00 0.00 H new HETATM 0 H83 NAG A 34 -3.436 4.122 4.258 1.00 0.00 H new HETATM 0 H82 NAG A 34 -4.202 5.723 4.121 1.00 0.00 H new HETATM 0 H81 NAG A 34 -3.731 4.832 2.653 1.00 0.00 H new HETATM 0 H62 NAG A 34 2.952 9.604 5.987 1.00 0.00 H new HETATM 0 H61 NAG A 34 2.084 10.601 7.137 1.00 0.00 H new HETATM 0 H5 NAG A 34 0.519 8.806 7.638 1.00 0.00 H new HETATM 0 H4 NAG A 34 2.268 7.196 5.757 1.00 0.00 H new HETATM 0 H3 NAG A 34 -0.398 6.519 7.215 1.00 0.00 H new HETATM 0 H2 NAG A 34 0.202 6.661 4.253 1.00 0.00 H new