USER MOD reduce.3.24.130724 H: found=0, std=0, add=138, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 141 hydrogens (35 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 4 DAL HB1 : A 4 DAL CB : A 14 CYS SG :(H bumps) USER MOD NoAdj-H: A 4 DAL H : A 4 DAL N : A 3 GLN C :(H bumps) USER MOD NoAdj-H: A 11 DBB HB2 : A 11 DBB CB : A 5 CYS SG :(H bumps) USER MOD NoAdj-H: A 11 DBB H1 : A 11 DBB N : A 10 PHE C :(H bumps) USER MOD NoAdj-H: A 11 DBB H : A 11 DBB N : A 10 PHE C :(H bumps) USER MOD NoAdj-H: A 15 BH2HOD1 : A 15 BH2 OD1 : A 15 BH2 CG :(short bond) USER MOD NoAdj-H: A 15 BH2 HN : A 15 BH2 N : A 14 CYS C :(H bumps) USER MOD NoAdj-H: A 18 DBB HB2 : A 18 DBB CB : A 1 CYS SG :(H bumps) USER MOD NoAdj-H: A 18 DBB H1 : A 18 DBB N : A 17 ASN C :(H bumps) USER MOD NoAdj-H: A 19 LYS HZ2 : A 19 LYS NZ : A 6 SER CB :(NH2R) USER MOD NoAdj-H: A 19 LYS HZ3 : A 19 LYS NZ : A 6 SER CB :(NH2R) USER MOD Single : A 1 CYS N :NH3+ -139:sc= 0.0357 (180deg=0) USER MOD Single : A 3 GLN : amide:sc= -0.19 X(o=-0.19,f=0) USER MOD Single : A 15 BH2 OB : rot -62:sc= 0.983 USER MOD Single : A 17 ASN : amide:sc= 0.0927 X(o=0.093,f=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc=-0.00752 (180deg=-0.00752) USER MOD Single : A 100 LSP N :NH3+ -114:sc= 0.615 (180deg=-0.366) USER MOD Single : A 100 LSP O21 : rot -42:sc= 0.768 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -8.371 -4.893 -5.092 1.00 0.00 N ATOM 2 CA CYS A 1 -7.292 -4.086 -5.730 1.00 0.00 C ATOM 3 C CYS A 1 -5.928 -4.650 -5.328 1.00 0.00 C ATOM 4 O CYS A 1 -5.771 -5.838 -5.137 1.00 0.00 O ATOM 5 CB CYS A 1 -7.405 -2.631 -5.273 1.00 0.00 C ATOM 6 SG CYS A 1 -7.298 -2.174 -3.525 1.00 0.00 S ATOM 0 H1 CYS A 1 -9.143 -5.040 -5.773 1.00 0.00 H new ATOM 0 H2 CYS A 1 -7.988 -5.814 -4.798 1.00 0.00 H new ATOM 0 H3 CYS A 1 -8.736 -4.388 -4.259 1.00 0.00 H new ATOM 0 HA CYS A 1 -7.395 -4.131 -6.814 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -6.625 -2.075 -5.793 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -8.361 -2.258 -5.639 1.00 0.00 H new ATOM 13 N ARG A 2 -4.937 -3.809 -5.204 1.00 0.00 N ATOM 14 CA ARG A 2 -3.586 -4.308 -4.821 1.00 0.00 C ATOM 15 C ARG A 2 -3.327 -4.013 -3.344 1.00 0.00 C ATOM 16 O ARG A 2 -3.628 -2.946 -2.849 1.00 0.00 O ATOM 17 CB ARG A 2 -2.525 -3.614 -5.679 1.00 0.00 C ATOM 18 CG ARG A 2 -2.492 -4.255 -7.068 1.00 0.00 C ATOM 19 CD ARG A 2 -1.581 -5.484 -7.045 1.00 0.00 C ATOM 20 NE ARG A 2 -2.407 -6.707 -6.842 1.00 0.00 N ATOM 21 CZ ARG A 2 -2.200 -7.765 -7.578 1.00 0.00 C ATOM 22 NH1 ARG A 2 -1.917 -7.633 -8.845 1.00 0.00 N ATOM 23 NH2 ARG A 2 -2.275 -8.955 -7.047 1.00 0.00 N ATOM 0 H ARG A 2 -5.004 -2.802 -5.351 1.00 0.00 H new ATOM 0 HA ARG A 2 -3.538 -5.385 -4.984 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -2.749 -2.550 -5.763 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -1.547 -3.698 -5.205 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -3.499 -4.542 -7.371 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -2.131 -3.536 -7.803 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -1.027 -5.557 -7.981 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -0.846 -5.391 -6.245 1.00 0.00 H new ATOM 0 HE ARG A 2 -3.135 -6.718 -6.127 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -1.858 -6.703 -9.260 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -1.755 -8.460 -9.420 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -2.495 -9.059 -6.057 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -2.113 -9.781 -7.623 1.00 0.00 H new ATOM 37 N GLN A 3 -2.771 -4.959 -2.636 1.00 0.00 N ATOM 38 CA GLN A 3 -2.490 -4.741 -1.190 1.00 0.00 C ATOM 39 C GLN A 3 -0.988 -4.878 -0.938 1.00 0.00 C ATOM 40 O GLN A 3 -0.564 -5.729 -0.184 1.00 0.00 O ATOM 41 CB GLN A 3 -3.240 -5.787 -0.362 1.00 0.00 C ATOM 42 CG GLN A 3 -3.980 -5.104 0.790 1.00 0.00 C ATOM 43 CD GLN A 3 -4.289 -6.134 1.879 1.00 0.00 C ATOM 44 OE1 GLN A 3 -4.213 -5.836 3.054 1.00 0.00 O ATOM 45 NE2 GLN A 3 -4.637 -7.343 1.535 1.00 0.00 N ATOM 0 H GLN A 3 -2.500 -5.873 -2.998 1.00 0.00 H new ATOM 0 HA GLN A 3 -2.820 -3.743 -0.902 1.00 0.00 H new ATOM 0 HB2 GLN A 3 -3.948 -6.324 -0.993 1.00 0.00 H new ATOM 0 HB3 GLN A 3 -2.539 -6.524 0.030 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -3.372 -4.297 1.199 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -4.904 -4.654 0.427 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -4.701 -7.594 0.548 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -4.845 -8.037 2.253 1.00 0.00 H new HETATM 54 N DAL A 4 -0.193 -4.048 -1.579 1.00 0.00 N HETATM 55 CA DAL A 4 1.301 -4.090 -1.415 1.00 0.00 C HETATM 56 CB DAL A 4 1.687 -4.672 -0.045 1.00 0.00 C HETATM 57 C DAL A 4 1.853 -2.664 -1.526 1.00 0.00 C HETATM 58 O DAL A 4 2.980 -2.456 -1.929 1.00 0.00 O HETATM 0 HB3 DAL A 4 1.265 -4.051 0.746 1.00 0.00 H new HETATM 0 HB2 DAL A 4 1.297 -5.686 0.043 1.00 0.00 H new HETATM 0 HA DAL A 4 1.721 -4.726 -2.194 1.00 0.00 H new HETATM 0 H2 DAL A 4 -0.602 -3.685 -2.440 1.00 0.00 H new ATOM 63 N CYS A 5 1.064 -1.682 -1.176 1.00 0.00 N ATOM 64 CA CYS A 5 1.536 -0.267 -1.265 1.00 0.00 C ATOM 65 C CYS A 5 1.573 0.169 -2.731 1.00 0.00 C ATOM 66 O CYS A 5 2.561 -0.011 -3.417 1.00 0.00 O ATOM 67 CB CYS A 5 2.939 -0.149 -0.663 1.00 0.00 C ATOM 68 SG CYS A 5 4.073 1.262 -0.611 1.00 0.00 S ATOM 0 H CYS A 5 0.111 -1.799 -0.832 1.00 0.00 H new ATOM 0 HA CYS A 5 0.851 0.374 -0.711 1.00 0.00 H new ATOM 0 HB2 CYS A 5 2.813 -0.437 0.381 1.00 0.00 H new ATOM 0 HB3 CYS A 5 3.511 -0.941 -1.146 1.00 0.00 H new ATOM 73 N SER A 6 0.506 0.743 -3.219 1.00 0.00 N ATOM 74 CA SER A 6 0.485 1.188 -4.641 1.00 0.00 C ATOM 75 C SER A 6 0.274 2.704 -4.705 1.00 0.00 C ATOM 76 O SER A 6 0.317 3.300 -5.763 1.00 0.00 O ATOM 77 CB SER A 6 -0.657 0.485 -5.379 1.00 0.00 C ATOM 0 H SER A 6 -0.350 0.922 -2.695 1.00 0.00 H new ATOM 0 HA SER A 6 1.435 0.935 -5.111 1.00 0.00 H new ATOM 82 N PHE A 7 0.044 3.333 -3.584 1.00 0.00 N ATOM 83 CA PHE A 7 -0.171 4.809 -3.592 1.00 0.00 C ATOM 84 C PHE A 7 0.736 5.469 -2.550 1.00 0.00 C ATOM 85 O PHE A 7 0.507 6.587 -2.135 1.00 0.00 O ATOM 86 CB PHE A 7 -1.632 5.110 -3.255 1.00 0.00 C ATOM 87 CG PHE A 7 -2.024 4.357 -2.006 1.00 0.00 C ATOM 88 CD1 PHE A 7 -1.583 4.802 -0.753 1.00 0.00 C ATOM 89 CD2 PHE A 7 -2.830 3.218 -2.101 1.00 0.00 C ATOM 90 CE1 PHE A 7 -1.948 4.106 0.404 1.00 0.00 C ATOM 91 CE2 PHE A 7 -3.195 2.521 -0.942 1.00 0.00 C ATOM 92 CZ PHE A 7 -2.754 2.965 0.310 1.00 0.00 C ATOM 0 H PHE A 7 -0.004 2.891 -2.666 1.00 0.00 H new ATOM 0 HA PHE A 7 0.067 5.203 -4.580 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -1.769 6.181 -3.105 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -2.276 4.819 -4.085 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -0.961 5.682 -0.680 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -3.171 2.876 -3.067 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -1.608 4.449 1.370 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -3.817 1.641 -1.014 1.00 0.00 H new ATOM 0 HZ PHE A 7 -3.035 2.428 1.203 1.00 0.00 H new ATOM 102 N GLY A 8 1.764 4.788 -2.125 1.00 0.00 N ATOM 103 CA GLY A 8 2.682 5.382 -1.111 1.00 0.00 C ATOM 104 C GLY A 8 3.851 6.076 -1.817 1.00 0.00 C ATOM 105 O GLY A 8 4.106 5.830 -2.978 1.00 0.00 O ATOM 0 H GLY A 8 2.008 3.847 -2.435 1.00 0.00 H new ATOM 0 HA2 GLY A 8 2.141 6.098 -0.492 1.00 0.00 H new ATOM 0 HA3 GLY A 8 3.056 4.604 -0.445 1.00 0.00 H new ATOM 109 N PRO A 9 4.524 6.929 -1.087 1.00 0.00 N ATOM 110 CA PRO A 9 5.677 7.686 -1.607 1.00 0.00 C ATOM 111 C PRO A 9 6.929 6.802 -1.645 1.00 0.00 C ATOM 112 O PRO A 9 7.873 7.076 -2.359 1.00 0.00 O ATOM 113 CB PRO A 9 5.846 8.822 -0.594 1.00 0.00 C ATOM 114 CG PRO A 9 5.177 8.342 0.716 1.00 0.00 C ATOM 115 CD PRO A 9 4.196 7.221 0.323 1.00 0.00 C ATOM 0 HA PRO A 9 5.528 8.045 -2.625 1.00 0.00 H new ATOM 0 HB2 PRO A 9 6.901 9.045 -0.433 1.00 0.00 H new ATOM 0 HB3 PRO A 9 5.379 9.738 -0.956 1.00 0.00 H new ATOM 0 HG2 PRO A 9 5.923 7.975 1.420 1.00 0.00 H new ATOM 0 HG3 PRO A 9 4.652 9.162 1.206 1.00 0.00 H new ATOM 0 HD2 PRO A 9 4.325 6.340 0.952 1.00 0.00 H new ATOM 0 HD3 PRO A 9 3.160 7.542 0.432 1.00 0.00 H new ATOM 123 N PHE A 10 6.948 5.746 -0.877 1.00 0.00 N ATOM 124 CA PHE A 10 8.141 4.852 -0.866 1.00 0.00 C ATOM 125 C PHE A 10 7.828 3.560 -1.627 1.00 0.00 C ATOM 126 O PHE A 10 8.530 3.185 -2.545 1.00 0.00 O ATOM 127 CB PHE A 10 8.511 4.515 0.579 1.00 0.00 C ATOM 128 CG PHE A 10 8.586 5.787 1.389 1.00 0.00 C ATOM 129 CD1 PHE A 10 9.399 6.843 0.960 1.00 0.00 C ATOM 130 CD2 PHE A 10 7.838 5.913 2.567 1.00 0.00 C ATOM 131 CE1 PHE A 10 9.468 8.022 1.710 1.00 0.00 C ATOM 132 CE2 PHE A 10 7.908 7.094 3.317 1.00 0.00 C ATOM 133 CZ PHE A 10 8.722 8.149 2.888 1.00 0.00 C ATOM 0 H PHE A 10 6.189 5.464 -0.257 1.00 0.00 H new ATOM 0 HA PHE A 10 8.976 5.360 -1.349 1.00 0.00 H new ATOM 0 HB2 PHE A 10 7.769 3.841 1.008 1.00 0.00 H new ATOM 0 HB3 PHE A 10 9.469 3.995 0.609 1.00 0.00 H new ATOM 0 HD1 PHE A 10 9.973 6.747 0.050 1.00 0.00 H new ATOM 0 HD2 PHE A 10 7.208 5.100 2.897 1.00 0.00 H new ATOM 0 HE1 PHE A 10 10.097 8.835 1.380 1.00 0.00 H new ATOM 0 HE2 PHE A 10 7.334 7.191 4.227 1.00 0.00 H new ATOM 0 HZ PHE A 10 8.775 9.060 3.465 1.00 0.00 H new HETATM 143 N DBB A 11 6.780 2.876 -1.254 1.00 0.00 N HETATM 144 CA DBB A 11 6.430 1.611 -1.961 1.00 0.00 C HETATM 145 C DBB A 11 6.875 0.411 -1.121 1.00 0.00 C HETATM 146 O DBB A 11 6.598 -0.725 -1.453 1.00 0.00 O HETATM 147 CB DBB A 11 4.918 1.553 -2.187 1.00 0.00 C HETATM 148 CG DBB A 11 4.443 2.881 -2.780 1.00 0.00 C HETATM 0 HG3 DBB A 11 4.677 3.692 -2.090 1.00 0.00 H new HETATM 0 HG2 DBB A 11 4.947 3.056 -3.731 1.00 0.00 H new HETATM 0 HG1 DBB A 11 3.366 2.842 -2.942 1.00 0.00 H new HETATM 0 HB3 DBB A 11 4.671 0.732 -2.860 1.00 0.00 H new HETATM 0 HA DBB A 11 6.939 1.582 -2.924 1.00 0.00 H new ATOM 155 N PHE A 12 7.563 0.650 -0.037 1.00 0.00 N ATOM 156 CA PHE A 12 8.021 -0.485 0.814 1.00 0.00 C ATOM 157 C PHE A 12 7.094 -0.626 2.027 1.00 0.00 C ATOM 158 O PHE A 12 7.157 -1.593 2.760 1.00 0.00 O ATOM 159 CB PHE A 12 9.471 -0.230 1.269 1.00 0.00 C ATOM 160 CG PHE A 12 9.496 0.567 2.556 1.00 0.00 C ATOM 161 CD1 PHE A 12 9.300 1.953 2.529 1.00 0.00 C ATOM 162 CD2 PHE A 12 9.716 -0.086 3.775 1.00 0.00 C ATOM 163 CE1 PHE A 12 9.324 2.686 3.722 1.00 0.00 C ATOM 164 CE2 PHE A 12 9.740 0.647 4.968 1.00 0.00 C ATOM 165 CZ PHE A 12 9.545 2.032 4.941 1.00 0.00 C ATOM 0 H PHE A 12 7.827 1.578 0.295 1.00 0.00 H new ATOM 0 HA PHE A 12 7.989 -1.412 0.242 1.00 0.00 H new ATOM 0 HB2 PHE A 12 9.984 -1.181 1.414 1.00 0.00 H new ATOM 0 HB3 PHE A 12 10.012 0.309 0.491 1.00 0.00 H new ATOM 0 HD1 PHE A 12 9.130 2.457 1.589 1.00 0.00 H new ATOM 0 HD2 PHE A 12 9.867 -1.155 3.795 1.00 0.00 H new ATOM 0 HE1 PHE A 12 9.172 3.755 3.702 1.00 0.00 H new ATOM 0 HE2 PHE A 12 9.909 0.143 5.908 1.00 0.00 H new ATOM 0 HZ PHE A 12 9.565 2.598 5.861 1.00 0.00 H new ATOM 175 N VAL A 13 6.234 0.332 2.242 1.00 0.00 N ATOM 176 CA VAL A 13 5.303 0.253 3.403 1.00 0.00 C ATOM 177 C VAL A 13 4.260 -0.837 3.143 1.00 0.00 C ATOM 178 O VAL A 13 3.670 -1.380 4.056 1.00 0.00 O ATOM 179 CB VAL A 13 4.597 1.597 3.584 1.00 0.00 C ATOM 180 CG1 VAL A 13 3.876 1.617 4.932 1.00 0.00 C ATOM 181 CG2 VAL A 13 5.627 2.728 3.538 1.00 0.00 C ATOM 0 H VAL A 13 6.136 1.166 1.663 1.00 0.00 H new ATOM 0 HA VAL A 13 5.866 0.014 4.305 1.00 0.00 H new ATOM 0 HB VAL A 13 3.872 1.736 2.782 1.00 0.00 H new ATOM 0 HG11 VAL A 13 3.373 2.575 5.061 1.00 0.00 H new ATOM 0 HG12 VAL A 13 3.140 0.813 4.963 1.00 0.00 H new ATOM 0 HG13 VAL A 13 4.600 1.477 5.734 1.00 0.00 H new ATOM 0 HG21 VAL A 13 5.122 3.685 3.667 1.00 0.00 H new ATOM 0 HG22 VAL A 13 6.354 2.590 4.338 1.00 0.00 H new ATOM 0 HG23 VAL A 13 6.139 2.715 2.576 1.00 0.00 H new ATOM 191 N CYS A 14 4.029 -1.156 1.900 1.00 0.00 N ATOM 192 CA CYS A 14 3.027 -2.206 1.563 1.00 0.00 C ATOM 193 C CYS A 14 1.767 -2.019 2.411 1.00 0.00 C ATOM 194 O CYS A 14 1.421 -2.852 3.223 1.00 0.00 O ATOM 195 CB CYS A 14 3.620 -3.594 1.820 1.00 0.00 C ATOM 196 SG CYS A 14 3.464 -4.459 0.234 1.00 0.00 S ATOM 0 H CYS A 14 4.494 -0.732 1.098 1.00 0.00 H new ATOM 0 HA CYS A 14 2.764 -2.117 0.509 1.00 0.00 H new ATOM 0 HB2 CYS A 14 4.661 -3.528 2.135 1.00 0.00 H new ATOM 0 HB3 CYS A 14 3.080 -4.115 2.611 1.00 0.00 H new HETATM 201 C BH2 A 15 -1.228 -0.075 2.078 1.00 0.00 C HETATM 202 N BH2 A 15 1.072 -0.932 2.218 1.00 0.00 N HETATM 203 O BH2 A 15 -1.278 1.124 1.890 1.00 0.00 O HETATM 204 CA BH2 A 15 -0.173 -0.692 3.000 1.00 0.00 C HETATM 205 CB BH2 A 15 0.140 0.285 4.203 1.00 0.00 C HETATM 206 OB BH2 A 15 -0.927 1.312 4.188 1.00 0.00 O HETATM 207 CG BH2 A 15 0.591 -0.284 5.502 1.00 0.00 C HETATM 208 OD1 BH2 A 15 1.378 0.365 6.171 1.00 0.00 O HETATM 209 OD2 BH2 A 15 0.151 -1.374 5.834 1.00 0.00 O HETATM 0 HOB BH2 A 15 -0.889 1.811 3.345 1.00 0.00 H new HETATM 0 HB BH2 A 15 1.105 0.766 4.043 1.00 0.00 H new HETATM 0 HA BH2 A 15 -0.550 -1.633 3.401 1.00 0.00 H new HETATM 0 H1N BH2 A 15 1.108 -0.687 1.229 1.00 0.00 H new ATOM 214 N GLY A 16 -2.069 -0.885 1.497 1.00 0.00 N ATOM 215 CA GLY A 16 -3.113 -0.339 0.586 1.00 0.00 C ATOM 216 C GLY A 16 -4.304 -1.297 0.529 1.00 0.00 C ATOM 217 O GLY A 16 -4.165 -2.460 0.208 1.00 0.00 O ATOM 0 H GLY A 16 -2.079 -1.898 1.613 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -3.439 0.640 0.937 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -2.700 -0.198 -0.413 1.00 0.00 H new ATOM 221 N ASN A 17 -5.477 -0.812 0.833 1.00 0.00 N ATOM 222 CA ASN A 17 -6.681 -1.688 0.792 1.00 0.00 C ATOM 223 C ASN A 17 -7.699 -1.103 -0.189 1.00 0.00 C ATOM 224 O ASN A 17 -8.894 -1.190 0.015 1.00 0.00 O ATOM 225 CB ASN A 17 -7.304 -1.768 2.189 1.00 0.00 C ATOM 226 CG ASN A 17 -7.898 -3.162 2.403 1.00 0.00 C ATOM 227 OD1 ASN A 17 -7.677 -3.780 3.425 1.00 0.00 O ATOM 228 ND2 ASN A 17 -8.649 -3.687 1.473 1.00 0.00 N ATOM 0 H ASN A 17 -5.653 0.154 1.108 1.00 0.00 H new ATOM 0 HA ASN A 17 -6.394 -2.688 0.467 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -6.549 -1.562 2.948 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -8.080 -1.010 2.297 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -9.050 -4.616 1.605 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -8.835 -3.169 0.615 1.00 0.00 H new HETATM 235 N DBB A 18 -7.235 -0.503 -1.253 1.00 0.00 N HETATM 236 CA DBB A 18 -8.177 0.090 -2.246 1.00 0.00 C HETATM 237 C DBB A 18 -7.476 1.227 -3.001 1.00 0.00 C HETATM 238 O DBB A 18 -7.370 2.332 -2.506 1.00 0.00 O HETATM 239 CB DBB A 18 -8.638 -0.991 -3.230 1.00 0.00 C HETATM 240 CG DBB A 18 -9.846 -1.727 -2.645 1.00 0.00 C HETATM 0 HG3 DBB A 18 -9.566 -2.191 -1.699 1.00 0.00 H new HETATM 0 HG2 DBB A 18 -10.657 -1.018 -2.476 1.00 0.00 H new HETATM 0 HG1 DBB A 18 -10.176 -2.497 -3.343 1.00 0.00 H new HETATM 0 HB3 DBB A 18 -8.901 -0.540 -4.187 1.00 0.00 H new HETATM 0 HA DBB A 18 -9.048 0.490 -1.728 1.00 0.00 H new HETATM 0 H DBB A 18 -6.287 -0.136 -1.166 1.00 0.00 H new ATOM 247 N LYS A 19 -6.993 0.973 -4.188 1.00 0.00 N ATOM 248 CA LYS A 19 -6.301 2.049 -4.952 1.00 0.00 C ATOM 249 C LYS A 19 -7.333 2.871 -5.727 1.00 0.00 C ATOM 250 O LYS A 19 -6.969 3.427 -6.751 1.00 0.00 O ATOM 251 CB LYS A 19 -5.309 1.420 -5.931 1.00 0.00 C ATOM 252 CG LYS A 19 -4.037 1.019 -5.180 1.00 0.00 C ATOM 253 CD LYS A 19 -3.569 -0.354 -5.664 1.00 0.00 C ATOM 254 CE LYS A 19 -2.778 -0.195 -6.964 1.00 0.00 C ATOM 255 NZ LYS A 19 -1.408 0.301 -6.653 1.00 0.00 N ATOM 256 OXT LYS A 19 -8.468 2.933 -5.283 1.00 0.00 O ATOM 0 H LYS A 19 -7.048 0.070 -4.659 1.00 0.00 H new ATOM 0 HA LYS A 19 -5.766 2.700 -4.260 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -5.755 0.546 -6.406 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -5.068 2.126 -6.725 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -3.255 1.760 -5.346 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -4.229 0.992 -4.107 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -2.948 -0.827 -4.903 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -4.427 -1.006 -5.826 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -2.721 -1.150 -7.487 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -3.287 0.503 -7.629 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -0.869 0.409 -7.536 1.00 0.00 H new TER 269 LYS A 19 HETATM 270 N LSP A 100 0.964 2.386 0.802 1.00 0.00 N HETATM 271 C12 LSP A 100 1.358 3.290 1.944 1.00 0.00 C HETATM 272 C11 LSP A 100 1.070 4.745 1.570 1.00 0.00 C HETATM 273 P LSP A 100 2.377 6.219 3.299 1.00 0.00 P HETATM 274 O12 LSP A 100 1.138 6.954 3.640 1.00 0.00 O HETATM 275 O14 LSP A 100 3.657 6.961 3.350 1.00 0.00 O HETATM 276 O11 LSP A 100 2.483 4.923 4.229 1.00 0.00 O HETATM 277 O13 LSP A 100 2.212 5.558 1.852 1.00 0.00 O HETATM 278 C1 LSP A 100 2.706 5.056 5.635 1.00 0.00 C HETATM 279 C2 LSP A 100 4.193 4.829 5.951 1.00 0.00 C HETATM 280 O21 LSP A 100 4.905 6.043 5.765 1.00 0.00 O HETATM 281 C3 LSP A 100 4.426 4.310 7.383 1.00 0.00 C HETATM 282 O31 LSP A 100 3.879 5.225 8.341 1.00 0.00 O HETATM 283 C31 LSP A 100 3.829 4.672 9.558 1.00 0.00 C HETATM 284 O32 LSP A 100 3.062 3.792 9.911 1.00 0.00 O HETATM 285 C32 LSP A 100 4.883 5.318 10.448 1.00 0.00 C HETATM 0 H323 LSP A 100 5.871 5.160 10.016 1.00 0.00 H new HETATM 0 H322 LSP A 100 4.688 6.388 10.525 1.00 0.00 H new HETATM 0 H321 LSP A 100 4.845 4.870 11.441 1.00 0.00 H new HETATM 0 H122 LSP A 100 0.805 3.019 2.843 1.00 0.00 H new HETATM 0 H121 LSP A 100 2.417 3.165 2.171 1.00 0.00 H new HETATM 0 H112 LSP A 100 0.817 4.814 0.512 1.00 0.00 H new HETATM 0 H111 LSP A 100 0.208 5.109 2.129 1.00 0.00 H new HETATM 0 HN3 LSP A 100 0.182 1.797 1.088 1.00 0.00 H new HETATM 0 HN2 LSP A 100 0.687 2.952 -0.000 1.00 0.00 H new HETATM 0 HN1 LSP A 100 1.756 1.797 0.545 1.00 0.00 H new HETATM 0 H32 LSP A 100 3.964 3.330 7.501 1.00 0.00 H new HETATM 0 H31 LSP A 100 5.494 4.182 7.561 1.00 0.00 H new HETATM 0 H21 LSP A 100 4.585 6.489 4.953 1.00 0.00 H new HETATM 0 H2 LSP A 100 4.556 4.061 5.268 1.00 0.00 H new HETATM 0 H12 LSP A 100 2.401 6.048 5.968 1.00 0.00 H new HETATM 0 H11 LSP A 100 2.095 4.335 6.179 1.00 0.00 H new