USER MOD reduce.3.24.130724 H: found=0, std=0, add=240, rem=0, adj=14 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 H : A 20 PFF N : A 19 GLY C :(H bumps) USER MOD Set 1.1: A 27 TYR OH : rot -11:sc= 1.1 USER MOD Set 1.2: A 34 NAG O3 : rot 166:sc= 1.29 USER MOD Set 2.1: A 26 LYS NZ :NH3+ 170:sc= 2.3 (180deg=1.06) USER MOD Set 2.2: A 32 NAG O3 : rot -160:sc= 0.749 USER MOD Set 2.3: A 33 NAG O6 : rot 180:sc= 0.983 USER MOD Single : A 1 VAL N :NH3+ -169:sc= 0.109 (180deg=-0.425!) USER MOD Single : A 11 SER OG : rot 180:sc= 0.129 USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot -164:sc= 1.11 USER MOD Single : A 17 GLN : amide:sc= 0.777 K(o=0.78,f=-6.9!) USER MOD Single : A 23 LYS NZ :NH3+ 162:sc= 2.08 (180deg=1.52) USER MOD Single : A 32 NAG O1 : rot 180:sc= 0 USER MOD Single : A 32 NAG O6 : rot -113:sc= 1.19 USER MOD Single : A 33 NAG O3 : rot 165:sc= 1.23 USER MOD Single : A 34 NAG O4 : rot -160:sc= 1.18 USER MOD Single : A 34 NAG O6 : rot 180:sc= 0.902 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 11.557 4.096 1.275 1.00 0.00 N ATOM 2 CA VAL A 1 10.879 2.991 1.976 1.00 0.00 C ATOM 3 C VAL A 1 10.291 3.541 3.261 1.00 0.00 C ATOM 4 O VAL A 1 10.901 4.409 3.877 1.00 0.00 O ATOM 5 CB VAL A 1 11.794 1.782 2.203 1.00 0.00 C ATOM 6 CG1 VAL A 1 13.001 2.093 3.093 1.00 0.00 C ATOM 7 CG2 VAL A 1 11.007 0.611 2.790 1.00 0.00 C ATOM 0 H1 VAL A 1 11.806 3.795 0.311 1.00 0.00 H new ATOM 0 H2 VAL A 1 10.922 4.918 1.228 1.00 0.00 H new ATOM 0 H3 VAL A 1 12.422 4.356 1.791 1.00 0.00 H new ATOM 0 HA VAL A 1 10.075 2.602 1.351 1.00 0.00 H new ATOM 0 HB VAL A 1 12.183 1.511 1.221 1.00 0.00 H new ATOM 0 HG11 VAL A 1 13.606 1.194 3.212 1.00 0.00 H new ATOM 0 HG12 VAL A 1 13.602 2.876 2.631 1.00 0.00 H new ATOM 0 HG13 VAL A 1 12.655 2.430 4.070 1.00 0.00 H new ATOM 0 HG21 VAL A 1 11.675 -0.236 2.943 1.00 0.00 H new ATOM 0 HG22 VAL A 1 10.572 0.907 3.745 1.00 0.00 H new ATOM 0 HG23 VAL A 1 10.211 0.326 2.102 1.00 0.00 H new ATOM 19 N GLY A 2 9.076 3.111 3.590 1.00 0.00 N ATOM 20 CA GLY A 2 8.129 3.856 4.419 1.00 0.00 C ATOM 21 C GLY A 2 6.874 4.069 3.575 1.00 0.00 C ATOM 22 O GLY A 2 5.775 3.678 3.958 1.00 0.00 O ATOM 0 H GLY A 2 8.712 2.210 3.280 1.00 0.00 H new ATOM 0 HA2 GLY A 2 7.894 3.303 5.328 1.00 0.00 H new ATOM 0 HA3 GLY A 2 8.554 4.811 4.727 1.00 0.00 H new ATOM 26 N GLU A 3 7.076 4.527 2.338 1.00 0.00 N ATOM 27 CA GLU A 3 6.311 4.012 1.212 1.00 0.00 C ATOM 28 C GLU A 3 6.743 2.564 0.916 1.00 0.00 C ATOM 29 O GLU A 3 7.771 2.096 1.418 1.00 0.00 O ATOM 30 CB GLU A 3 6.477 4.958 0.005 1.00 0.00 C ATOM 31 CG GLU A 3 7.665 4.725 -0.949 1.00 0.00 C ATOM 32 CD GLU A 3 9.057 4.761 -0.309 1.00 0.00 C ATOM 33 OE1 GLU A 3 9.191 5.071 0.896 1.00 0.00 O ATOM 34 OE2 GLU A 3 10.064 4.490 -1.015 1.00 0.00 O ATOM 0 H GLU A 3 7.757 5.247 2.097 1.00 0.00 H new ATOM 0 HA GLU A 3 5.247 3.981 1.446 1.00 0.00 H new ATOM 0 HB2 GLU A 3 5.562 4.907 -0.585 1.00 0.00 H new ATOM 0 HB3 GLU A 3 6.553 5.976 0.388 1.00 0.00 H new ATOM 0 HG2 GLU A 3 7.534 3.756 -1.431 1.00 0.00 H new ATOM 0 HG3 GLU A 3 7.628 5.480 -1.734 1.00 0.00 H new ATOM 41 N CYS A 4 5.979 1.837 0.098 1.00 0.00 N ATOM 42 CA CYS A 4 6.365 0.493 -0.326 1.00 0.00 C ATOM 43 C CYS A 4 7.765 0.447 -0.953 1.00 0.00 C ATOM 44 O CYS A 4 8.334 1.440 -1.406 1.00 0.00 O ATOM 45 CB CYS A 4 5.348 -0.042 -1.341 1.00 0.00 C ATOM 46 SG CYS A 4 3.820 -0.709 -0.642 1.00 0.00 S ATOM 0 H CYS A 4 5.089 2.158 -0.283 1.00 0.00 H new ATOM 0 HA CYS A 4 6.382 -0.128 0.570 1.00 0.00 H new ATOM 0 HB2 CYS A 4 5.090 0.764 -2.028 1.00 0.00 H new ATOM 0 HB3 CYS A 4 5.827 -0.823 -1.931 1.00 0.00 H new ATOM 51 N VAL A 5 8.276 -0.765 -1.134 1.00 0.00 N ATOM 52 CA VAL A 5 9.538 -1.053 -1.811 1.00 0.00 C ATOM 53 C VAL A 5 9.321 -1.003 -3.325 1.00 0.00 C ATOM 54 O VAL A 5 9.565 -1.966 -4.042 1.00 0.00 O ATOM 55 CB VAL A 5 10.099 -2.404 -1.330 1.00 0.00 C ATOM 56 CG1 VAL A 5 11.543 -2.618 -1.800 1.00 0.00 C ATOM 57 CG2 VAL A 5 10.126 -2.469 0.203 1.00 0.00 C ATOM 0 H VAL A 5 7.806 -1.607 -0.801 1.00 0.00 H new ATOM 0 HA VAL A 5 10.285 -0.299 -1.562 1.00 0.00 H new ATOM 0 HB VAL A 5 9.445 -3.169 -1.748 1.00 0.00 H new ATOM 0 HG11 VAL A 5 11.903 -3.582 -1.441 1.00 0.00 H new ATOM 0 HG12 VAL A 5 11.577 -2.601 -2.889 1.00 0.00 H new ATOM 0 HG13 VAL A 5 12.176 -1.824 -1.404 1.00 0.00 H new ATOM 0 HG21 VAL A 5 10.526 -3.432 0.519 1.00 0.00 H new ATOM 0 HG22 VAL A 5 10.757 -1.669 0.590 1.00 0.00 H new ATOM 0 HG23 VAL A 5 9.114 -2.352 0.590 1.00 0.00 H new ATOM 67 N ARG A 6 8.769 0.124 -3.793 1.00 0.00 N ATOM 68 CA ARG A 6 8.500 0.470 -5.190 1.00 0.00 C ATOM 69 C ARG A 6 7.783 -0.656 -5.934 1.00 0.00 C ATOM 70 O ARG A 6 7.986 -0.889 -7.119 1.00 0.00 O ATOM 71 CB ARG A 6 9.781 0.985 -5.869 1.00 0.00 C ATOM 72 CG ARG A 6 10.205 2.349 -5.290 1.00 0.00 C ATOM 73 CD ARG A 6 11.067 2.264 -4.017 1.00 0.00 C ATOM 74 NE ARG A 6 11.065 3.531 -3.269 1.00 0.00 N ATOM 75 CZ ARG A 6 11.684 4.658 -3.578 1.00 0.00 C ATOM 76 NH1 ARG A 6 12.434 4.780 -4.649 1.00 0.00 N ATOM 77 NH2 ARG A 6 11.542 5.681 -2.776 1.00 0.00 N ATOM 0 H ARG A 6 8.479 0.869 -3.159 1.00 0.00 H new ATOM 0 HA ARG A 6 7.791 1.297 -5.224 1.00 0.00 H new ATOM 0 HB2 ARG A 6 10.585 0.262 -5.732 1.00 0.00 H new ATOM 0 HB3 ARG A 6 9.616 1.077 -6.942 1.00 0.00 H new ATOM 0 HG2 ARG A 6 10.759 2.896 -6.053 1.00 0.00 H new ATOM 0 HG3 ARG A 6 9.309 2.929 -5.069 1.00 0.00 H new ATOM 0 HD2 ARG A 6 10.693 1.464 -3.378 1.00 0.00 H new ATOM 0 HD3 ARG A 6 12.090 2.004 -4.288 1.00 0.00 H new ATOM 0 HE ARG A 6 10.520 3.541 -2.407 1.00 0.00 H new ATOM 0 HH11 ARG A 6 12.556 3.987 -5.279 1.00 0.00 H new ATOM 0 HH12 ARG A 6 12.894 5.668 -4.851 1.00 0.00 H new ATOM 0 HH21 ARG A 6 10.966 5.596 -1.938 1.00 0.00 H new ATOM 0 HH22 ARG A 6 12.007 6.564 -2.988 1.00 0.00 H new ATOM 91 N GLY A 7 6.896 -1.309 -5.188 1.00 0.00 N ATOM 92 CA GLY A 7 5.997 -2.345 -5.699 1.00 0.00 C ATOM 93 C GLY A 7 5.430 -3.291 -4.637 1.00 0.00 C ATOM 94 O GLY A 7 4.356 -3.852 -4.843 1.00 0.00 O ATOM 0 H GLY A 7 6.778 -1.131 -4.191 1.00 0.00 H new ATOM 0 HA2 GLY A 7 5.167 -1.862 -6.215 1.00 0.00 H new ATOM 0 HA3 GLY A 7 6.533 -2.936 -6.442 1.00 0.00 H new ATOM 98 N ARG A 8 6.096 -3.467 -3.488 1.00 0.00 N ATOM 99 CA ARG A 8 5.601 -4.348 -2.429 1.00 0.00 C ATOM 100 C ARG A 8 5.775 -3.773 -1.031 1.00 0.00 C ATOM 101 O ARG A 8 6.588 -2.889 -0.794 1.00 0.00 O ATOM 102 CB ARG A 8 6.351 -5.690 -2.512 1.00 0.00 C ATOM 103 CG ARG A 8 5.670 -6.747 -3.391 1.00 0.00 C ATOM 104 CD ARG A 8 4.186 -6.977 -3.074 1.00 0.00 C ATOM 105 NE ARG A 8 3.895 -7.113 -1.631 1.00 0.00 N ATOM 106 CZ ARG A 8 2.687 -7.016 -1.096 1.00 0.00 C ATOM 107 NH1 ARG A 8 1.624 -6.722 -1.804 1.00 0.00 N ATOM 108 NH2 ARG A 8 2.498 -7.172 0.186 1.00 0.00 N ATOM 0 H ARG A 8 6.981 -3.008 -3.271 1.00 0.00 H new ATOM 0 HA ARG A 8 4.530 -4.471 -2.590 1.00 0.00 H new ATOM 0 HB2 ARG A 8 7.354 -5.508 -2.897 1.00 0.00 H new ATOM 0 HB3 ARG A 8 6.464 -6.091 -1.505 1.00 0.00 H new ATOM 0 HG2 ARG A 8 5.764 -6.448 -4.435 1.00 0.00 H new ATOM 0 HG3 ARG A 8 6.203 -7.691 -3.281 1.00 0.00 H new ATOM 0 HD2 ARG A 8 3.606 -6.146 -3.475 1.00 0.00 H new ATOM 0 HD3 ARG A 8 3.850 -7.877 -3.589 1.00 0.00 H new ATOM 0 HE ARG A 8 4.679 -7.294 -1.004 1.00 0.00 H new ATOM 0 HH11 ARG A 8 1.709 -6.558 -2.807 1.00 0.00 H new ATOM 0 HH12 ARG A 8 0.712 -6.657 -1.352 1.00 0.00 H new ATOM 0 HH21 ARG A 8 3.289 -7.373 0.797 1.00 0.00 H new ATOM 0 HH22 ARG A 8 1.559 -7.093 0.576 1.00 0.00 H new ATOM 122 N CYS A 9 5.061 -4.383 -0.092 1.00 0.00 N ATOM 123 CA CYS A 9 5.357 -4.384 1.330 1.00 0.00 C ATOM 124 C CYS A 9 5.257 -5.846 1.805 1.00 0.00 C ATOM 125 O CYS A 9 4.999 -6.725 0.971 1.00 0.00 O ATOM 126 CB CYS A 9 4.379 -3.436 2.040 1.00 0.00 C ATOM 127 SG CYS A 9 5.142 -1.905 2.633 1.00 0.00 S ATOM 0 H CYS A 9 4.220 -4.915 -0.316 1.00 0.00 H new ATOM 0 HA CYS A 9 6.358 -4.018 1.560 1.00 0.00 H new ATOM 0 HB2 CYS A 9 3.569 -3.185 1.355 1.00 0.00 H new ATOM 0 HB3 CYS A 9 3.931 -3.958 2.885 1.00 0.00 H new ATOM 132 N PRO A 10 5.457 -6.123 3.104 1.00 0.00 N ATOM 133 CA PRO A 10 5.419 -7.466 3.683 1.00 0.00 C ATOM 134 C PRO A 10 4.144 -8.285 3.432 1.00 0.00 C ATOM 135 O PRO A 10 3.227 -7.882 2.708 1.00 0.00 O ATOM 136 CB PRO A 10 5.665 -7.259 5.182 1.00 0.00 C ATOM 137 CG PRO A 10 6.547 -6.015 5.211 1.00 0.00 C ATOM 138 CD PRO A 10 5.940 -5.171 4.095 1.00 0.00 C ATOM 0 HA PRO A 10 6.176 -8.077 3.191 1.00 0.00 H new ATOM 0 HB2 PRO A 10 4.734 -7.107 5.728 1.00 0.00 H new ATOM 0 HB3 PRO A 10 6.162 -8.118 5.633 1.00 0.00 H new ATOM 0 HG2 PRO A 10 6.506 -5.508 6.175 1.00 0.00 H new ATOM 0 HG3 PRO A 10 7.594 -6.252 5.020 1.00 0.00 H new ATOM 0 HD2 PRO A 10 5.127 -4.550 4.471 1.00 0.00 H new ATOM 0 HD3 PRO A 10 6.682 -4.499 3.664 1.00 0.00 H new ATOM 146 N SER A 11 4.120 -9.467 4.053 1.00 0.00 N ATOM 147 CA SER A 11 3.104 -10.516 4.026 1.00 0.00 C ATOM 148 C SER A 11 1.666 -10.039 3.816 1.00 0.00 C ATOM 149 O SER A 11 0.950 -9.689 4.758 1.00 0.00 O ATOM 150 CB SER A 11 3.216 -11.307 5.325 1.00 0.00 C ATOM 151 OG SER A 11 4.591 -11.535 5.577 1.00 0.00 O ATOM 0 H SER A 11 4.899 -9.739 4.652 1.00 0.00 H new ATOM 0 HA SER A 11 3.309 -11.129 3.148 1.00 0.00 H new ATOM 0 HB2 SER A 11 2.763 -10.755 6.149 1.00 0.00 H new ATOM 0 HB3 SER A 11 2.681 -12.253 5.243 1.00 0.00 H new ATOM 0 HG SER A 11 4.691 -12.042 6.410 1.00 0.00 H new ATOM 157 N GLY A 12 1.223 -10.051 2.560 1.00 0.00 N ATOM 158 CA GLY A 12 -0.144 -9.692 2.202 1.00 0.00 C ATOM 159 C GLY A 12 -0.518 -8.258 2.577 1.00 0.00 C ATOM 160 O GLY A 12 -1.677 -7.995 2.887 1.00 0.00 O ATOM 0 H GLY A 12 1.804 -10.310 1.763 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -0.276 -9.824 1.128 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -0.832 -10.379 2.695 1.00 0.00 H new ATOM 164 N MET A 13 0.444 -7.336 2.652 1.00 0.00 N ATOM 165 CA MET A 13 0.134 -5.905 2.683 1.00 0.00 C ATOM 166 C MET A 13 -0.230 -5.423 1.272 1.00 0.00 C ATOM 167 O MET A 13 0.026 -6.128 0.291 1.00 0.00 O ATOM 168 CB MET A 13 1.355 -5.123 3.183 1.00 0.00 C ATOM 169 CG MET A 13 1.849 -5.570 4.562 1.00 0.00 C ATOM 170 SD MET A 13 0.702 -5.242 5.918 1.00 0.00 S ATOM 171 CE MET A 13 1.709 -5.846 7.296 1.00 0.00 C ATOM 0 H MET A 13 1.440 -7.553 2.692 1.00 0.00 H new ATOM 0 HA MET A 13 -0.708 -5.738 3.354 1.00 0.00 H new ATOM 0 HB2 MET A 13 2.166 -5.233 2.463 1.00 0.00 H new ATOM 0 HB3 MET A 13 1.105 -4.063 3.222 1.00 0.00 H new ATOM 0 HG2 MET A 13 2.055 -6.640 4.530 1.00 0.00 H new ATOM 0 HG3 MET A 13 2.794 -5.069 4.774 1.00 0.00 H new ATOM 0 HE1 MET A 13 1.159 -5.724 8.229 1.00 0.00 H new ATOM 0 HE2 MET A 13 1.937 -6.901 7.145 1.00 0.00 H new ATOM 0 HE3 MET A 13 2.638 -5.277 7.345 1.00 0.00 H new ATOM 181 N CYS A 14 -0.708 -4.189 1.148 1.00 0.00 N ATOM 182 CA CYS A 14 -0.789 -3.484 -0.126 1.00 0.00 C ATOM 183 C CYS A 14 -0.274 -2.049 0.038 1.00 0.00 C ATOM 184 O CYS A 14 -0.087 -1.587 1.163 1.00 0.00 O ATOM 185 CB CYS A 14 -2.243 -3.443 -0.590 1.00 0.00 C ATOM 186 SG CYS A 14 -3.100 -5.012 -0.903 1.00 0.00 S ATOM 0 H CYS A 14 -1.054 -3.645 1.938 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.178 -4.006 -0.863 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -2.815 -2.898 0.161 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -2.281 -2.856 -1.508 1.00 0.00 H new ATOM 191 N CYS A 15 -0.085 -1.337 -1.077 1.00 0.00 N ATOM 192 CA CYS A 15 0.334 0.058 -1.118 1.00 0.00 C ATOM 193 C CYS A 15 -0.878 0.956 -1.417 1.00 0.00 C ATOM 194 O CYS A 15 -1.792 0.532 -2.125 1.00 0.00 O ATOM 195 CB CYS A 15 1.380 0.187 -2.233 1.00 0.00 C ATOM 196 SG CYS A 15 2.655 -1.110 -2.258 1.00 0.00 S ATOM 0 H CYS A 15 -0.226 -1.734 -2.006 1.00 0.00 H new ATOM 0 HA CYS A 15 0.756 0.368 -0.162 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.865 0.185 -3.194 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.872 1.155 -2.137 1.00 0.00 H new ATOM 201 N SER A 16 -0.897 2.197 -0.924 1.00 0.00 N ATOM 202 CA SER A 16 -1.975 3.147 -1.198 1.00 0.00 C ATOM 203 C SER A 16 -1.635 4.071 -2.359 1.00 0.00 C ATOM 204 O SER A 16 -0.494 4.123 -2.820 1.00 0.00 O ATOM 205 CB SER A 16 -2.301 3.979 0.046 1.00 0.00 C ATOM 206 OG SER A 16 -1.348 5.006 0.226 1.00 0.00 O ATOM 0 H SER A 16 -0.163 2.571 -0.322 1.00 0.00 H new ATOM 0 HA SER A 16 -2.851 2.560 -1.475 1.00 0.00 H new ATOM 0 HB2 SER A 16 -3.296 4.413 -0.052 1.00 0.00 H new ATOM 0 HB3 SER A 16 -2.319 3.335 0.925 1.00 0.00 H new ATOM 0 HG SER A 16 -1.420 5.364 1.136 1.00 0.00 H new ATOM 212 N GLN A 17 -2.597 4.904 -2.763 1.00 0.00 N ATOM 213 CA GLN A 17 -2.330 6.026 -3.656 1.00 0.00 C ATOM 214 C GLN A 17 -1.267 7.000 -3.118 1.00 0.00 C ATOM 215 O GLN A 17 -0.803 7.860 -3.859 1.00 0.00 O ATOM 216 CB GLN A 17 -3.631 6.792 -3.941 1.00 0.00 C ATOM 217 CG GLN A 17 -4.729 5.936 -4.587 1.00 0.00 C ATOM 218 CD GLN A 17 -5.637 5.283 -3.552 1.00 0.00 C ATOM 219 OE1 GLN A 17 -5.314 4.256 -2.968 1.00 0.00 O ATOM 220 NE2 GLN A 17 -6.805 5.839 -3.294 1.00 0.00 N ATOM 0 H GLN A 17 -3.574 4.818 -2.481 1.00 0.00 H new ATOM 0 HA GLN A 17 -1.929 5.597 -4.574 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -4.009 7.206 -3.006 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -3.409 7.635 -4.596 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -5.328 6.559 -5.252 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -4.269 5.163 -5.203 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -7.080 6.694 -3.777 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -7.433 5.414 -2.612 1.00 0.00 H new HETATM 229 N PFF A 18 -0.847 6.864 -1.856 1.00 0.00 N HETATM 230 CA PFF A 18 0.227 7.650 -1.256 1.00 0.00 C HETATM 231 C PFF A 18 1.518 6.831 -1.118 1.00 0.00 C HETATM 232 O PFF A 18 2.420 7.215 -0.376 1.00 0.00 O HETATM 233 CB PFF A 18 -0.265 8.161 0.101 1.00 0.00 C HETATM 234 CG PFF A 18 -1.612 8.855 0.006 1.00 0.00 C HETATM 235 CD1 PFF A 18 -1.748 9.996 -0.808 1.00 0.00 C HETATM 236 CD2 PFF A 18 -2.765 8.192 0.463 1.00 0.00 C HETATM 237 CE1 PFF A 18 -3.026 10.449 -1.185 1.00 0.00 C HETATM 238 CE2 PFF A 18 -4.039 8.645 0.086 1.00 0.00 C HETATM 239 CZ PFF A 18 -4.172 9.770 -0.740 1.00 0.00 C HETATM 240 F PFF A 18 -5.412 10.187 -1.116 1.00 0.00 F HETATM 0 HE2 PFF A 18 -4.928 8.120 0.437 1.00 0.00 H new HETATM 0 HE1 PFF A 18 -3.126 11.327 -1.823 1.00 0.00 H new HETATM 0 HD2 PFF A 18 -2.669 7.322 1.113 1.00 0.00 H new HETATM 0 HD1 PFF A 18 -0.860 10.530 -1.147 1.00 0.00 H new HETATM 0 HB3 PFF A 18 -0.339 7.324 0.796 1.00 0.00 H new HETATM 0 HB2 PFF A 18 0.469 8.854 0.513 1.00 0.00 H new HETATM 0 HA PFF A 18 0.474 8.493 -1.901 1.00 0.00 H new ATOM 249 N GLY A 19 1.605 5.651 -1.742 1.00 0.00 N ATOM 250 CA GLY A 19 2.786 4.786 -1.705 1.00 0.00 C ATOM 251 C GLY A 19 2.988 4.060 -0.374 1.00 0.00 C ATOM 252 O GLY A 19 3.467 2.929 -0.359 1.00 0.00 O ATOM 0 H GLY A 19 0.841 5.265 -2.297 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.706 4.046 -2.501 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.670 5.387 -1.916 1.00 0.00 H new HETATM 256 N PFF A 20 2.611 4.688 0.741 1.00 0.00 N HETATM 257 CA PFF A 20 2.464 4.071 2.057 1.00 0.00 C HETATM 258 C PFF A 20 1.694 2.743 2.003 1.00 0.00 C HETATM 259 O PFF A 20 0.909 2.516 1.085 1.00 0.00 O HETATM 260 CB PFF A 20 1.718 5.070 2.949 1.00 0.00 C HETATM 261 CG PFF A 20 2.376 6.430 3.100 1.00 0.00 C HETATM 262 CD1 PFF A 20 3.718 6.507 3.503 1.00 0.00 C HETATM 263 CD2 PFF A 20 1.639 7.618 2.937 1.00 0.00 C HETATM 264 CE1 PFF A 20 4.286 7.739 3.863 1.00 0.00 C HETATM 265 CE2 PFF A 20 2.215 8.857 3.258 1.00 0.00 C HETATM 266 CZ PFF A 20 3.518 8.910 3.778 1.00 0.00 C HETATM 267 F PFF A 20 4.070 10.109 4.102 1.00 0.00 F HETATM 0 HE2 PFF A 20 1.651 9.777 3.104 1.00 0.00 H new HETATM 0 HE1 PFF A 20 5.319 7.786 4.207 1.00 0.00 H new HETATM 0 HD2 PFF A 20 0.617 7.576 2.560 1.00 0.00 H new HETATM 0 HD1 PFF A 20 4.325 5.602 3.537 1.00 0.00 H new HETATM 0 HB3 PFF A 20 0.716 5.214 2.545 1.00 0.00 H new HETATM 0 HB2 PFF A 20 1.602 4.630 3.939 1.00 0.00 H new HETATM 0 HA PFF A 20 3.453 3.838 2.452 1.00 0.00 H new HETATM 0 H2 PFF A 20 3.105 5.575 0.646 1.00 0.00 H new ATOM 276 N CYS A 21 1.880 1.859 2.990 1.00 0.00 N ATOM 277 CA CYS A 21 1.387 0.489 2.865 1.00 0.00 C ATOM 278 C CYS A 21 0.692 -0.049 4.118 1.00 0.00 C ATOM 279 O CYS A 21 0.884 0.462 5.219 1.00 0.00 O ATOM 280 CB CYS A 21 2.559 -0.390 2.423 1.00 0.00 C ATOM 281 SG CYS A 21 3.662 -1.012 3.713 1.00 0.00 S ATOM 0 H CYS A 21 2.359 2.065 3.867 1.00 0.00 H new ATOM 0 HA CYS A 21 0.596 0.475 2.115 1.00 0.00 H new ATOM 0 HB2 CYS A 21 2.154 -1.246 1.884 1.00 0.00 H new ATOM 0 HB3 CYS A 21 3.158 0.179 1.712 1.00 0.00 H new ATOM 286 N GLY A 22 -0.128 -1.089 3.940 1.00 0.00 N ATOM 287 CA GLY A 22 -0.923 -1.675 5.014 1.00 0.00 C ATOM 288 C GLY A 22 -1.998 -2.610 4.460 1.00 0.00 C ATOM 289 O GLY A 22 -1.994 -2.920 3.267 1.00 0.00 O ATOM 0 H GLY A 22 -0.257 -1.549 3.039 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -0.272 -2.227 5.692 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -1.392 -0.882 5.597 1.00 0.00 H new ATOM 293 N LYS A 23 -2.922 -3.062 5.318 1.00 0.00 N ATOM 294 CA LYS A 23 -4.057 -3.917 4.922 1.00 0.00 C ATOM 295 C LYS A 23 -5.405 -3.199 4.869 1.00 0.00 C ATOM 296 O LYS A 23 -6.403 -3.782 4.464 1.00 0.00 O ATOM 297 CB LYS A 23 -4.154 -5.138 5.850 1.00 0.00 C ATOM 298 CG LYS A 23 -2.901 -6.013 5.765 1.00 0.00 C ATOM 299 CD LYS A 23 -2.983 -7.190 6.742 1.00 0.00 C ATOM 300 CE LYS A 23 -1.680 -7.996 6.718 1.00 0.00 C ATOM 301 NZ LYS A 23 -1.564 -8.816 5.492 1.00 0.00 N ATOM 0 H LYS A 23 -2.906 -2.845 6.315 1.00 0.00 H new ATOM 0 HA LYS A 23 -3.842 -4.228 3.900 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -4.296 -4.804 6.878 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -5.030 -5.729 5.583 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -2.784 -6.388 4.748 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -2.019 -5.413 5.987 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -3.172 -6.821 7.750 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -3.821 -7.834 6.476 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -0.831 -7.316 6.782 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -1.637 -8.643 7.594 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -0.573 -9.101 5.357 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -2.158 -9.664 5.584 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -1.879 -8.260 4.671 1.00 0.00 H new ATOM 315 N GLY A 24 -5.433 -1.932 5.263 1.00 0.00 N ATOM 316 CA GLY A 24 -6.671 -1.155 5.344 1.00 0.00 C ATOM 317 C GLY A 24 -7.176 -0.715 3.964 1.00 0.00 C ATOM 318 O GLY A 24 -6.404 -0.712 3.003 1.00 0.00 O ATOM 0 H GLY A 24 -4.600 -1.411 5.536 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -7.439 -1.751 5.836 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -6.504 -0.275 5.965 1.00 0.00 H new ATOM 322 N PRO A 25 -8.445 -0.285 3.859 1.00 0.00 N ATOM 323 CA PRO A 25 -9.127 0.005 2.600 1.00 0.00 C ATOM 324 C PRO A 25 -8.285 0.770 1.576 1.00 0.00 C ATOM 325 O PRO A 25 -8.007 0.245 0.503 1.00 0.00 O ATOM 326 CB PRO A 25 -10.404 0.748 2.998 1.00 0.00 C ATOM 327 CG PRO A 25 -10.748 0.093 4.335 1.00 0.00 C ATOM 328 CD PRO A 25 -9.377 -0.145 4.968 1.00 0.00 C ATOM 0 HA PRO A 25 -9.342 -0.921 2.067 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -10.237 1.820 3.100 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -11.198 0.617 2.263 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -11.370 0.741 4.953 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -11.296 -0.839 4.198 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -9.095 0.687 5.613 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -9.383 -1.041 5.588 1.00 0.00 H new ATOM 336 N LYS A 26 -7.816 1.978 1.908 1.00 0.00 N ATOM 337 CA LYS A 26 -7.036 2.803 0.982 1.00 0.00 C ATOM 338 C LYS A 26 -5.683 2.189 0.608 1.00 0.00 C ATOM 339 O LYS A 26 -5.101 2.582 -0.402 1.00 0.00 O ATOM 340 CB LYS A 26 -6.867 4.210 1.571 1.00 0.00 C ATOM 341 CG LYS A 26 -8.217 4.941 1.625 1.00 0.00 C ATOM 342 CD LYS A 26 -8.122 6.335 2.257 1.00 0.00 C ATOM 343 CE LYS A 26 -7.314 7.315 1.400 1.00 0.00 C ATOM 344 NZ LYS A 26 -7.354 8.671 1.992 1.00 0.00 N ATOM 0 H LYS A 26 -7.966 2.408 2.821 1.00 0.00 H new ATOM 0 HA LYS A 26 -7.594 2.860 0.047 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -6.444 4.142 2.573 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -6.162 4.781 0.966 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -8.614 5.033 0.614 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -8.927 4.339 2.192 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -9.126 6.731 2.407 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -7.661 6.253 3.241 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -6.281 6.975 1.323 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -7.717 7.341 0.388 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -6.671 9.284 1.502 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -8.310 9.067 1.889 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -7.109 8.617 3.001 1.00 0.00 H new ATOM 358 N TYR A 27 -5.194 1.198 1.356 1.00 0.00 N ATOM 359 CA TYR A 27 -4.013 0.444 0.957 1.00 0.00 C ATOM 360 C TYR A 27 -4.417 -0.739 0.080 1.00 0.00 C ATOM 361 O TYR A 27 -3.879 -0.912 -1.009 1.00 0.00 O ATOM 362 CB TYR A 27 -3.244 -0.064 2.183 1.00 0.00 C ATOM 363 CG TYR A 27 -2.921 0.968 3.243 1.00 0.00 C ATOM 364 CD1 TYR A 27 -1.778 1.777 3.123 1.00 0.00 C ATOM 365 CD2 TYR A 27 -3.697 1.027 4.414 1.00 0.00 C ATOM 366 CE1 TYR A 27 -1.341 2.542 4.222 1.00 0.00 C ATOM 367 CE2 TYR A 27 -3.264 1.798 5.507 1.00 0.00 C ATOM 368 CZ TYR A 27 -2.072 2.531 5.420 1.00 0.00 C ATOM 369 OH TYR A 27 -1.712 3.334 6.456 1.00 0.00 O ATOM 0 H TYR A 27 -5.602 0.901 2.243 1.00 0.00 H new ATOM 0 HA TYR A 27 -3.362 1.111 0.391 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -3.826 -0.861 2.646 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -2.309 -0.509 1.841 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -1.236 1.812 2.190 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -4.626 0.480 4.474 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -0.443 3.137 4.143 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -3.850 1.826 6.414 1.00 0.00 H new ATOM 0 HH TYR A 27 -0.832 3.725 6.276 1.00 0.00 H new ATOM 379 N CYS A 28 -5.330 -1.581 0.570 1.00 0.00 N ATOM 380 CA CYS A 28 -5.479 -2.940 0.077 1.00 0.00 C ATOM 381 C CYS A 28 -6.885 -3.271 -0.440 1.00 0.00 C ATOM 382 O CYS A 28 -7.057 -4.251 -1.161 1.00 0.00 O ATOM 383 CB CYS A 28 -5.003 -3.839 1.223 1.00 0.00 C ATOM 384 SG CYS A 28 -4.155 -5.393 0.812 1.00 0.00 S ATOM 0 H CYS A 28 -5.981 -1.336 1.316 1.00 0.00 H new ATOM 0 HA CYS A 28 -4.878 -3.098 -0.819 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -4.332 -3.251 1.849 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -5.872 -4.087 1.833 1.00 0.00 H new ATOM 389 N GLY A 29 -7.870 -2.387 -0.244 1.00 0.00 N ATOM 390 CA GLY A 29 -9.086 -2.379 -1.061 1.00 0.00 C ATOM 391 C GLY A 29 -8.751 -1.813 -2.441 1.00 0.00 C ATOM 392 O GLY A 29 -9.215 -0.740 -2.815 1.00 0.00 O ATOM 0 H GLY A 29 -7.847 -1.666 0.477 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -9.484 -3.389 -1.154 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -9.857 -1.775 -0.583 1.00 0.00 H new ATOM 396 N ARG A 30 -7.836 -2.488 -3.147 1.00 0.00 N ATOM 397 CA ARG A 30 -6.886 -1.818 -4.040 1.00 0.00 C ATOM 398 C ARG A 30 -7.538 -1.128 -5.247 1.00 0.00 C ATOM 399 O ARG A 30 -7.058 -0.083 -5.693 1.00 0.00 O ATOM 400 CB ARG A 30 -5.790 -2.833 -4.417 1.00 0.00 C ATOM 401 CG ARG A 30 -4.560 -2.289 -5.163 1.00 0.00 C ATOM 402 CD ARG A 30 -3.869 -1.121 -4.445 1.00 0.00 C ATOM 403 NE ARG A 30 -4.627 0.112 -4.673 1.00 0.00 N ATOM 404 CZ ARG A 30 -4.932 1.063 -3.810 1.00 0.00 C ATOM 405 NH1 ARG A 30 -4.347 1.208 -2.654 1.00 0.00 N ATOM 406 NH2 ARG A 30 -5.916 1.866 -4.105 1.00 0.00 N ATOM 0 H ARG A 30 -7.734 -3.502 -3.116 1.00 0.00 H new ATOM 0 HA ARG A 30 -6.432 -0.980 -3.510 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -5.445 -3.315 -3.502 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -6.244 -3.608 -5.034 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -3.841 -3.097 -5.298 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -4.864 -1.963 -6.158 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -3.801 -1.326 -3.377 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -2.849 -1.007 -4.813 1.00 0.00 H new ATOM 0 HE ARG A 30 -4.964 0.254 -5.625 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -3.607 0.565 -2.373 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -4.629 1.965 -2.031 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -6.425 1.749 -4.981 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -6.177 2.611 -3.459 1.00 0.00 H new HETATM 420 N NH2 A 31 -8.643 -1.659 -5.751 1.00 0.00 N TER 423 NH2 A 31 HETATM 424 C1 NAG A 32 -7.729 14.161 0.580 1.00 0.00 C HETATM 425 C2 NAG A 32 -7.766 12.746 1.138 1.00 0.00 C HETATM 426 C3 NAG A 32 -6.504 12.490 1.979 1.00 0.00 C HETATM 427 C4 NAG A 32 -5.186 12.962 1.330 1.00 0.00 C HETATM 428 C5 NAG A 32 -5.385 14.362 0.737 1.00 0.00 C HETATM 429 C6 NAG A 32 -4.145 14.831 -0.053 1.00 0.00 C HETATM 430 C7 NAG A 32 -9.706 11.432 2.017 1.00 0.00 C HETATM 431 C8 NAG A 32 -11.000 11.543 2.760 1.00 0.00 C HETATM 432 N2 NAG A 32 -9.006 12.553 1.921 1.00 0.00 N HETATM 433 O1 NAG A 32 -8.693 14.305 -0.382 1.00 0.00 O HETATM 434 O3 NAG A 32 -6.434 11.095 2.201 1.00 0.00 O HETATM 435 O4 NAG A 32 -4.084 13.025 2.281 1.00 0.00 O HETATM 436 O5 NAG A 32 -6.521 14.388 -0.108 1.00 0.00 O HETATM 437 O6 NAG A 32 -3.693 13.883 -1.005 1.00 0.00 O HETATM 438 O7 NAG A 32 -9.347 10.351 1.563 1.00 0.00 O HETATM 0 HO6 NAG A 32 -2.816 13.540 -0.734 1.00 0.00 H new HETATM 0 HO3 NAG A 32 -5.858 10.915 2.973 1.00 0.00 H new HETATM 0 HO1 NAG A 32 -8.666 15.218 -0.738 1.00 0.00 H new HETATM 0 HN2 NAG A 32 -9.356 13.361 2.437 1.00 0.00 H new HETATM 0 H83 NAG A 32 -10.806 11.873 3.781 1.00 0.00 H new HETATM 0 H82 NAG A 32 -11.645 12.266 2.261 1.00 0.00 H new HETATM 0 H81 NAG A 32 -11.493 10.571 2.780 1.00 0.00 H new HETATM 0 H62 NAG A 32 -4.381 15.764 -0.564 1.00 0.00 H new HETATM 0 H61 NAG A 32 -3.337 15.046 0.647 1.00 0.00 H new HETATM 0 H5 NAG A 32 -5.537 15.046 1.572 1.00 0.00 H new HETATM 0 H4 NAG A 32 -4.931 12.233 0.561 1.00 0.00 H new HETATM 0 H3 NAG A 32 -6.598 13.072 2.896 1.00 0.00 H new HETATM 0 H2 NAG A 32 -7.774 12.020 0.325 1.00 0.00 H new HETATM 0 H1 NAG A 32 -7.861 14.840 1.423 1.00 0.00 H new HETATM 453 C1 NAG A 33 -3.376 11.858 2.571 1.00 0.00 C HETATM 454 C2 NAG A 33 -2.060 12.167 3.279 1.00 0.00 C HETATM 455 C3 NAG A 33 -1.374 10.826 3.547 1.00 0.00 C HETATM 456 C4 NAG A 33 -2.261 9.883 4.368 1.00 0.00 C HETATM 457 C5 NAG A 33 -3.671 9.815 3.767 1.00 0.00 C HETATM 458 C6 NAG A 33 -4.601 9.124 4.786 1.00 0.00 C HETATM 459 C7 NAG A 33 -1.013 13.271 1.268 1.00 0.00 C HETATM 460 C8 NAG A 33 0.104 14.177 0.851 1.00 0.00 C HETATM 461 N2 NAG A 33 -1.147 13.094 2.574 1.00 0.00 N HETATM 462 O3 NAG A 33 -0.203 11.088 4.288 1.00 0.00 O HETATM 463 O4 NAG A 33 -1.690 8.557 4.347 1.00 0.00 O HETATM 464 O5 NAG A 33 -4.162 11.119 3.503 1.00 0.00 O HETATM 465 O6 NAG A 33 -5.933 8.941 4.324 1.00 0.00 O HETATM 466 O7 NAG A 33 -1.732 12.756 0.425 1.00 0.00 O HETATM 0 HO6 NAG A 33 -6.462 8.498 5.019 1.00 0.00 H new HETATM 0 HO3 NAG A 33 0.132 10.253 4.677 1.00 0.00 H new HETATM 0 HN2 NAG A 33 -0.547 13.667 3.167 1.00 0.00 H new HETATM 0 H83 NAG A 33 -0.051 15.167 1.281 1.00 0.00 H new HETATM 0 H82 NAG A 33 1.052 13.772 1.205 1.00 0.00 H new HETATM 0 H81 NAG A 33 0.125 14.252 -0.236 1.00 0.00 H new HETATM 0 H62 NAG A 33 -4.181 8.152 5.045 1.00 0.00 H new HETATM 0 H61 NAG A 33 -4.623 9.716 5.701 1.00 0.00 H new HETATM 0 H5 NAG A 33 -3.639 9.257 2.831 1.00 0.00 H new HETATM 0 H4 NAG A 33 -2.321 10.260 5.389 1.00 0.00 H new HETATM 0 H3 NAG A 33 -1.162 10.344 2.593 1.00 0.00 H new HETATM 0 H2 NAG A 33 -2.303 12.708 4.194 1.00 0.00 H new HETATM 480 C1 NAG A 34 -1.124 8.066 5.515 1.00 0.00 C HETATM 481 C2 NAG A 34 -0.783 6.598 5.268 1.00 0.00 C HETATM 482 C3 NAG A 34 0.047 6.133 6.461 1.00 0.00 C HETATM 483 C4 NAG A 34 1.289 7.007 6.631 1.00 0.00 C HETATM 484 C5 NAG A 34 0.781 8.425 6.909 1.00 0.00 C HETATM 485 C6 NAG A 34 1.963 9.374 7.180 1.00 0.00 C HETATM 486 C7 NAG A 34 -2.490 5.484 3.860 1.00 0.00 C HETATM 487 C8 NAG A 34 -3.832 4.816 3.833 1.00 0.00 C HETATM 488 N2 NAG A 34 -2.003 5.792 5.058 1.00 0.00 N HETATM 489 O3 NAG A 34 0.551 4.833 6.293 1.00 0.00 O HETATM 490 O4 NAG A 34 2.050 6.430 7.686 1.00 0.00 O HETATM 491 O5 NAG A 34 0.041 8.851 5.771 1.00 0.00 O HETATM 492 O6 NAG A 34 2.813 8.887 8.209 1.00 0.00 O HETATM 493 O7 NAG A 34 -1.916 5.723 2.802 1.00 0.00 O HETATM 0 HO6 NAG A 34 3.551 9.517 8.349 1.00 0.00 H new HETATM 0 HO4 NAG A 34 2.664 7.101 8.051 1.00 0.00 H new HETATM 0 HO3 NAG A 34 1.245 4.662 6.963 1.00 0.00 H new HETATM 0 HN2 NAG A 34 -2.501 5.452 5.881 1.00 0.00 H new HETATM 0 H83 NAG A 34 -3.782 3.877 4.383 1.00 0.00 H new HETATM 0 H82 NAG A 34 -4.573 5.468 4.296 1.00 0.00 H new HETATM 0 H81 NAG A 34 -4.119 4.617 2.800 1.00 0.00 H new HETATM 0 H62 NAG A 34 2.540 9.504 6.265 1.00 0.00 H new HETATM 0 H61 NAG A 34 1.582 10.356 7.459 1.00 0.00 H new HETATM 0 H5 NAG A 34 0.145 8.436 7.794 1.00 0.00 H new HETATM 0 H4 NAG A 34 1.943 7.062 5.761 1.00 0.00 H new HETATM 0 H3 NAG A 34 -0.630 6.186 7.314 1.00 0.00 H new HETATM 0 H2 NAG A 34 -0.206 6.471 4.352 1.00 0.00 H new