USER MOD reduce.3.24.130724 H: found=0, std=0, add=137, 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 18 DBB H : 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 Set 1.1: A 15 BH2 OB : rot 86:sc= 2.16 USER MOD Set 1.2: A 100 LSP N :NH3+ 171:sc= 1.1 (180deg=-0.152) USER MOD Single : A 1 CYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 GLN : amide:sc= -0.425 K(o=-0.42,f=-3!) USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 LYS NZ :NH3+ -169:sc=-0.00863 (180deg=-0.0366) USER MOD Single : A 100 LSP O21 : rot -164:sc= 0.129 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -6.930 -8.536 -5.619 1.00 0.00 N ATOM 2 CA CYS A 1 -6.488 -7.130 -5.393 1.00 0.00 C ATOM 3 C CYS A 1 -5.033 -7.122 -4.920 1.00 0.00 C ATOM 4 O CYS A 1 -4.729 -7.521 -3.813 1.00 0.00 O ATOM 5 CB CYS A 1 -7.372 -6.483 -4.323 1.00 0.00 C ATOM 6 SG CYS A 1 -7.344 -5.194 -3.051 1.00 0.00 S ATOM 0 H1 CYS A 1 -7.919 -8.542 -5.941 1.00 0.00 H new ATOM 0 H2 CYS A 1 -6.328 -8.977 -6.343 1.00 0.00 H new ATOM 0 H3 CYS A 1 -6.852 -9.072 -4.731 1.00 0.00 H new ATOM 0 HA CYS A 1 -6.572 -6.570 -6.324 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -8.237 -6.182 -4.914 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -7.672 -7.353 -3.739 1.00 0.00 H new ATOM 13 N ARG A 2 -4.131 -6.667 -5.746 1.00 0.00 N ATOM 14 CA ARG A 2 -2.702 -6.630 -5.332 1.00 0.00 C ATOM 15 C ARG A 2 -2.542 -5.615 -4.200 1.00 0.00 C ATOM 16 O ARG A 2 -2.842 -4.448 -4.358 1.00 0.00 O ATOM 17 CB ARG A 2 -1.832 -6.215 -6.519 1.00 0.00 C ATOM 18 CG ARG A 2 -1.877 -7.303 -7.597 1.00 0.00 C ATOM 19 CD ARG A 2 -3.139 -7.140 -8.450 1.00 0.00 C ATOM 20 NE ARG A 2 -3.411 -5.693 -8.674 1.00 0.00 N ATOM 21 CZ ARG A 2 -3.170 -5.156 -9.840 1.00 0.00 C ATOM 22 NH1 ARG A 2 -3.593 -5.739 -10.928 1.00 0.00 N ATOM 23 NH2 ARG A 2 -2.505 -4.035 -9.916 1.00 0.00 N ATOM 0 H ARG A 2 -4.322 -6.321 -6.686 1.00 0.00 H new ATOM 0 HA ARG A 2 -2.391 -7.618 -4.991 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -2.186 -5.269 -6.928 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -0.805 -6.056 -6.191 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -0.990 -7.239 -8.228 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -1.867 -8.289 -7.132 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -3.011 -7.648 -9.406 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -3.989 -7.607 -7.952 1.00 0.00 H new ATOM 0 HE ARG A 2 -3.786 -5.121 -7.917 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -4.112 -6.615 -10.868 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -3.404 -5.319 -11.838 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -2.174 -3.580 -9.065 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -2.316 -3.615 -10.826 1.00 0.00 H new ATOM 37 N GLN A 3 -2.085 -6.046 -3.057 1.00 0.00 N ATOM 38 CA GLN A 3 -1.926 -5.094 -1.920 1.00 0.00 C ATOM 39 C GLN A 3 -0.495 -5.152 -1.391 1.00 0.00 C ATOM 40 O GLN A 3 -0.186 -5.946 -0.526 1.00 0.00 O ATOM 41 CB GLN A 3 -2.896 -5.455 -0.787 1.00 0.00 C ATOM 42 CG GLN A 3 -3.952 -6.446 -1.284 1.00 0.00 C ATOM 43 CD GLN A 3 -5.140 -6.451 -0.321 1.00 0.00 C ATOM 44 OE1 GLN A 3 -5.229 -5.617 0.557 1.00 0.00 O ATOM 45 NE2 GLN A 3 -6.065 -7.363 -0.451 1.00 0.00 N ATOM 0 H GLN A 3 -1.816 -7.010 -2.861 1.00 0.00 H new ATOM 0 HA GLN A 3 -2.145 -4.087 -2.276 1.00 0.00 H new ATOM 0 HB2 GLN A 3 -2.345 -5.889 0.048 1.00 0.00 H new ATOM 0 HB3 GLN A 3 -3.381 -4.553 -0.414 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -4.283 -6.170 -2.285 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -3.523 -7.446 -1.355 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -5.990 -8.064 -1.189 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -6.862 -7.375 0.185 1.00 0.00 H new HETATM 54 N DAL A 4 0.366 -4.310 -1.912 1.00 0.00 N HETATM 55 CA DAL A 4 1.796 -4.267 -1.462 1.00 0.00 C HETATM 56 CB DAL A 4 1.918 -4.744 -0.006 1.00 0.00 C HETATM 57 C DAL A 4 2.291 -2.821 -1.560 1.00 0.00 C HETATM 58 O DAL A 4 3.339 -2.550 -2.114 1.00 0.00 O HETATM 0 HB3 DAL A 4 1.325 -4.097 0.640 1.00 0.00 H new HETATM 0 HB2 DAL A 4 1.553 -5.768 0.073 1.00 0.00 H new HETATM 0 HA DAL A 4 2.394 -4.923 -2.095 1.00 0.00 H new HETATM 0 H2 DAL A 4 0.121 -4.022 -2.859 1.00 0.00 H new ATOM 63 N CYS A 5 1.545 -1.891 -1.031 1.00 0.00 N ATOM 64 CA CYS A 5 1.971 -0.466 -1.098 1.00 0.00 C ATOM 65 C CYS A 5 1.745 0.058 -2.517 1.00 0.00 C ATOM 66 O CYS A 5 2.639 0.059 -3.340 1.00 0.00 O ATOM 67 CB CYS A 5 3.456 -0.357 -0.743 1.00 0.00 C ATOM 68 SG CYS A 5 4.692 0.910 -0.361 1.00 0.00 S ATOM 0 H CYS A 5 0.658 -2.057 -0.555 1.00 0.00 H new ATOM 0 HA CYS A 5 1.388 0.124 -0.391 1.00 0.00 H new ATOM 0 HB2 CYS A 5 3.527 -1.009 0.128 1.00 0.00 H new ATOM 0 HB3 CYS A 5 3.924 -0.884 -1.574 1.00 0.00 H new ATOM 73 N SER A 6 0.552 0.496 -2.812 1.00 0.00 N ATOM 74 CA SER A 6 0.266 1.012 -4.179 1.00 0.00 C ATOM 75 C SER A 6 0.134 2.536 -4.139 1.00 0.00 C ATOM 76 O SER A 6 0.505 3.222 -5.071 1.00 0.00 O ATOM 77 CB SER A 6 -1.040 0.399 -4.688 1.00 0.00 C ATOM 0 H SER A 6 -0.236 0.519 -2.165 1.00 0.00 H new ATOM 0 HA SER A 6 1.083 0.740 -4.847 1.00 0.00 H new ATOM 82 N PHE A 7 -0.391 3.075 -3.071 1.00 0.00 N ATOM 83 CA PHE A 7 -0.541 4.555 -2.988 1.00 0.00 C ATOM 84 C PHE A 7 0.525 5.129 -2.055 1.00 0.00 C ATOM 85 O PHE A 7 0.318 6.135 -1.405 1.00 0.00 O ATOM 86 CB PHE A 7 -1.931 4.905 -2.453 1.00 0.00 C ATOM 87 CG PHE A 7 -2.069 4.436 -1.025 1.00 0.00 C ATOM 88 CD1 PHE A 7 -2.459 3.120 -0.754 1.00 0.00 C ATOM 89 CD2 PHE A 7 -1.813 5.323 0.029 1.00 0.00 C ATOM 90 CE1 PHE A 7 -2.593 2.689 0.571 1.00 0.00 C ATOM 91 CE2 PHE A 7 -1.948 4.892 1.354 1.00 0.00 C ATOM 92 CZ PHE A 7 -2.337 3.575 1.626 1.00 0.00 C ATOM 0 H PHE A 7 -0.721 2.557 -2.257 1.00 0.00 H new ATOM 0 HA PHE A 7 -0.420 4.983 -3.983 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -2.090 5.982 -2.507 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -2.696 4.438 -3.073 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -2.657 2.437 -1.567 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -1.512 6.339 -0.181 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -2.894 1.673 0.780 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -1.752 5.576 2.167 1.00 0.00 H new ATOM 0 HZ PHE A 7 -2.440 3.242 2.648 1.00 0.00 H new ATOM 102 N GLY A 8 1.667 4.504 -1.988 1.00 0.00 N ATOM 103 CA GLY A 8 2.747 5.019 -1.101 1.00 0.00 C ATOM 104 C GLY A 8 3.805 5.727 -1.953 1.00 0.00 C ATOM 105 O GLY A 8 4.071 5.321 -3.067 1.00 0.00 O ATOM 0 H GLY A 8 1.899 3.659 -2.509 1.00 0.00 H new ATOM 0 HA2 GLY A 8 2.332 5.710 -0.367 1.00 0.00 H new ATOM 0 HA3 GLY A 8 3.200 4.198 -0.546 1.00 0.00 H new ATOM 109 N PRO A 9 4.378 6.767 -1.401 1.00 0.00 N ATOM 110 CA PRO A 9 5.413 7.556 -2.089 1.00 0.00 C ATOM 111 C PRO A 9 6.751 6.814 -2.063 1.00 0.00 C ATOM 112 O PRO A 9 7.681 7.162 -2.764 1.00 0.00 O ATOM 113 CB PRO A 9 5.482 8.850 -1.272 1.00 0.00 C ATOM 114 CG PRO A 9 4.913 8.514 0.127 1.00 0.00 C ATOM 115 CD PRO A 9 4.049 7.249 -0.044 1.00 0.00 C ATOM 0 HA PRO A 9 5.190 7.738 -3.140 1.00 0.00 H new ATOM 0 HB2 PRO A 9 6.509 9.208 -1.198 1.00 0.00 H new ATOM 0 HB3 PRO A 9 4.902 9.641 -1.747 1.00 0.00 H new ATOM 0 HG2 PRO A 9 5.718 8.340 0.842 1.00 0.00 H new ATOM 0 HG3 PRO A 9 4.317 9.341 0.512 1.00 0.00 H new ATOM 0 HD2 PRO A 9 4.284 6.501 0.713 1.00 0.00 H new ATOM 0 HD3 PRO A 9 2.987 7.476 0.052 1.00 0.00 H new ATOM 123 N PHE A 10 6.855 5.785 -1.265 1.00 0.00 N ATOM 124 CA PHE A 10 8.128 5.016 -1.201 1.00 0.00 C ATOM 125 C PHE A 10 7.920 3.649 -1.859 1.00 0.00 C ATOM 126 O PHE A 10 8.396 3.398 -2.948 1.00 0.00 O ATOM 127 CB PHE A 10 8.539 4.829 0.261 1.00 0.00 C ATOM 128 CG PHE A 10 9.246 6.072 0.747 1.00 0.00 C ATOM 129 CD1 PHE A 10 8.626 7.321 0.626 1.00 0.00 C ATOM 130 CD2 PHE A 10 10.521 5.976 1.316 1.00 0.00 C ATOM 131 CE1 PHE A 10 9.280 8.474 1.075 1.00 0.00 C ATOM 132 CE2 PHE A 10 11.176 7.129 1.766 1.00 0.00 C ATOM 133 CZ PHE A 10 10.555 8.378 1.646 1.00 0.00 C ATOM 0 H PHE A 10 6.112 5.445 -0.655 1.00 0.00 H new ATOM 0 HA PHE A 10 8.914 5.558 -1.726 1.00 0.00 H new ATOM 0 HB2 PHE A 10 7.660 4.634 0.875 1.00 0.00 H new ATOM 0 HB3 PHE A 10 9.194 3.963 0.358 1.00 0.00 H new ATOM 0 HD1 PHE A 10 7.642 7.395 0.186 1.00 0.00 H new ATOM 0 HD2 PHE A 10 11.000 5.012 1.408 1.00 0.00 H new ATOM 0 HE1 PHE A 10 8.801 9.438 0.981 1.00 0.00 H new ATOM 0 HE2 PHE A 10 12.160 7.055 2.205 1.00 0.00 H new ATOM 0 HZ PHE A 10 11.059 9.267 1.994 1.00 0.00 H new HETATM 143 N DBB A 11 7.206 2.769 -1.213 1.00 0.00 N HETATM 144 CA DBB A 11 6.963 1.425 -1.811 1.00 0.00 C HETATM 145 C DBB A 11 7.546 0.335 -0.905 1.00 0.00 C HETATM 146 O DBB A 11 7.934 -0.721 -1.363 1.00 0.00 O HETATM 147 CB DBB A 11 5.454 1.206 -1.977 1.00 0.00 C HETATM 148 CG DBB A 11 4.822 2.448 -2.612 1.00 0.00 C HETATM 0 HG3 DBB A 11 4.994 3.312 -1.970 1.00 0.00 H new HETATM 0 HG2 DBB A 11 5.272 2.626 -3.589 1.00 0.00 H new HETATM 0 HG1 DBB A 11 3.750 2.291 -2.729 1.00 0.00 H new HETATM 0 HB3 DBB A 11 5.270 0.332 -2.602 1.00 0.00 H new HETATM 0 HA DBB A 11 7.449 1.373 -2.785 1.00 0.00 H new ATOM 155 N PHE A 12 7.605 0.577 0.376 1.00 0.00 N ATOM 156 CA PHE A 12 8.157 -0.456 1.301 1.00 0.00 C ATOM 157 C PHE A 12 7.158 -0.720 2.433 1.00 0.00 C ATOM 158 O PHE A 12 7.092 -1.807 2.973 1.00 0.00 O ATOM 159 CB PHE A 12 9.493 0.029 1.883 1.00 0.00 C ATOM 160 CG PHE A 12 9.248 1.027 2.990 1.00 0.00 C ATOM 161 CD1 PHE A 12 8.998 0.579 4.292 1.00 0.00 C ATOM 162 CD2 PHE A 12 9.272 2.399 2.714 1.00 0.00 C ATOM 163 CE1 PHE A 12 8.774 1.503 5.320 1.00 0.00 C ATOM 164 CE2 PHE A 12 9.047 3.323 3.740 1.00 0.00 C ATOM 165 CZ PHE A 12 8.798 2.875 5.044 1.00 0.00 C ATOM 0 H PHE A 12 7.297 1.441 0.822 1.00 0.00 H new ATOM 0 HA PHE A 12 8.325 -1.381 0.750 1.00 0.00 H new ATOM 0 HB2 PHE A 12 10.060 -0.819 2.267 1.00 0.00 H new ATOM 0 HB3 PHE A 12 10.095 0.486 1.098 1.00 0.00 H new ATOM 0 HD1 PHE A 12 8.978 -0.480 4.504 1.00 0.00 H new ATOM 0 HD2 PHE A 12 9.464 2.744 1.709 1.00 0.00 H new ATOM 0 HE1 PHE A 12 8.583 1.157 6.325 1.00 0.00 H new ATOM 0 HE2 PHE A 12 9.065 4.382 3.527 1.00 0.00 H new ATOM 0 HZ PHE A 12 8.625 3.588 5.836 1.00 0.00 H new ATOM 175 N VAL A 13 6.380 0.264 2.797 1.00 0.00 N ATOM 176 CA VAL A 13 5.388 0.066 3.891 1.00 0.00 C ATOM 177 C VAL A 13 4.403 -1.036 3.497 1.00 0.00 C ATOM 178 O VAL A 13 4.235 -2.012 4.199 1.00 0.00 O ATOM 179 CB VAL A 13 4.619 1.366 4.124 1.00 0.00 C ATOM 180 CG1 VAL A 13 3.537 1.133 5.179 1.00 0.00 C ATOM 181 CG2 VAL A 13 5.582 2.449 4.612 1.00 0.00 C ATOM 0 H VAL A 13 6.389 1.196 2.383 1.00 0.00 H new ATOM 0 HA VAL A 13 5.911 -0.220 4.803 1.00 0.00 H new ATOM 0 HB VAL A 13 4.156 1.687 3.191 1.00 0.00 H new ATOM 0 HG11 VAL A 13 2.987 2.059 5.347 1.00 0.00 H new ATOM 0 HG12 VAL A 13 2.850 0.361 4.832 1.00 0.00 H new ATOM 0 HG13 VAL A 13 4.001 0.813 6.112 1.00 0.00 H new ATOM 0 HG21 VAL A 13 5.033 3.376 4.778 1.00 0.00 H new ATOM 0 HG22 VAL A 13 6.046 2.130 5.545 1.00 0.00 H new ATOM 0 HG23 VAL A 13 6.354 2.614 3.861 1.00 0.00 H new ATOM 191 N CYS A 14 3.748 -0.879 2.379 1.00 0.00 N ATOM 192 CA CYS A 14 2.769 -1.909 1.934 1.00 0.00 C ATOM 193 C CYS A 14 1.470 -1.753 2.728 1.00 0.00 C ATOM 194 O CYS A 14 1.216 -2.479 3.668 1.00 0.00 O ATOM 195 CB CYS A 14 3.349 -3.306 2.168 1.00 0.00 C ATOM 196 SG CYS A 14 3.541 -4.297 0.665 1.00 0.00 S ATOM 0 H CYS A 14 3.850 -0.080 1.754 1.00 0.00 H new ATOM 0 HA CYS A 14 2.564 -1.779 0.871 1.00 0.00 H new ATOM 0 HB2 CYS A 14 4.322 -3.206 2.650 1.00 0.00 H new ATOM 0 HB3 CYS A 14 2.703 -3.843 2.863 1.00 0.00 H new HETATM 201 C BH2 A 15 -1.785 -0.447 2.101 1.00 0.00 C HETATM 202 N BH2 A 15 0.647 -0.810 2.359 1.00 0.00 N HETATM 203 O BH2 A 15 -2.725 0.282 2.345 1.00 0.00 O HETATM 204 CA BH2 A 15 -0.632 -0.610 3.095 1.00 0.00 C HETATM 205 CB BH2 A 15 -0.528 0.681 3.996 1.00 0.00 C HETATM 206 OB BH2 A 15 -0.288 1.802 3.063 1.00 0.00 O HETATM 207 CG BH2 A 15 -1.475 0.858 5.127 1.00 0.00 C HETATM 208 OD1 BH2 A 15 -1.264 0.234 6.155 1.00 0.00 O HETATM 209 OD2 BH2 A 15 -2.419 1.616 4.971 1.00 0.00 O HETATM 0 HOB BH2 A 15 -1.146 2.141 2.731 1.00 0.00 H new HETATM 0 HB BH2 A 15 0.314 0.589 4.682 1.00 0.00 H new HETATM 0 HA BH2 A 15 -0.821 -1.479 3.725 1.00 0.00 H new HETATM 0 H1N BH2 A 15 0.652 -0.821 1.339 1.00 0.00 H new ATOM 214 N GLY A 16 -1.722 -1.119 0.984 1.00 0.00 N ATOM 215 CA GLY A 16 -2.819 -0.997 -0.019 1.00 0.00 C ATOM 216 C GLY A 16 -3.977 -1.916 0.373 1.00 0.00 C ATOM 217 O GLY A 16 -3.776 -3.004 0.874 1.00 0.00 O ATOM 0 H GLY A 16 -0.961 -1.746 0.723 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -3.163 0.036 -0.073 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -2.451 -1.262 -1.010 1.00 0.00 H new ATOM 221 N ASN A 17 -5.192 -1.489 0.152 1.00 0.00 N ATOM 222 CA ASN A 17 -6.358 -2.346 0.511 1.00 0.00 C ATOM 223 C ASN A 17 -7.444 -2.215 -0.560 1.00 0.00 C ATOM 224 O ASN A 17 -8.503 -1.671 -0.315 1.00 0.00 O ATOM 225 CB ASN A 17 -6.921 -1.907 1.864 1.00 0.00 C ATOM 226 CG ASN A 17 -7.786 -3.028 2.442 1.00 0.00 C ATOM 227 OD1 ASN A 17 -7.275 -3.994 2.976 1.00 0.00 O ATOM 228 ND2 ASN A 17 -9.085 -2.944 2.356 1.00 0.00 N ATOM 0 H ASN A 17 -5.426 -0.586 -0.261 1.00 0.00 H new ATOM 0 HA ASN A 17 -6.034 -3.385 0.572 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -6.107 -1.670 2.549 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -7.513 -0.999 1.747 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -9.670 -3.688 2.736 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -9.515 -2.135 1.909 1.00 0.00 H new HETATM 235 N DBB A 18 -7.198 -2.704 -1.746 1.00 0.00 N HETATM 236 CA DBB A 18 -8.230 -2.598 -2.818 1.00 0.00 C HETATM 237 C DBB A 18 -7.650 -1.850 -4.023 1.00 0.00 C HETATM 238 O DBB A 18 -7.991 -0.713 -4.278 1.00 0.00 O HETATM 239 CB DBB A 18 -8.691 -3.998 -3.248 1.00 0.00 C HETATM 240 CG DBB A 18 -9.877 -4.426 -2.381 1.00 0.00 C HETATM 0 HG3 DBB A 18 -9.574 -4.447 -1.334 1.00 0.00 H new HETATM 0 HG2 DBB A 18 -10.695 -3.717 -2.508 1.00 0.00 H new HETATM 0 HG1 DBB A 18 -10.208 -5.420 -2.682 1.00 0.00 H new HETATM 0 HB3 DBB A 18 -8.977 -3.992 -4.300 1.00 0.00 H new HETATM 0 HA DBB A 18 -9.087 -2.047 -2.431 1.00 0.00 H new ATOM 247 N LYS A 19 -6.780 -2.475 -4.769 1.00 0.00 N ATOM 248 CA LYS A 19 -6.189 -1.790 -5.954 1.00 0.00 C ATOM 249 C LYS A 19 -7.100 -1.996 -7.167 1.00 0.00 C ATOM 250 O LYS A 19 -8.284 -1.723 -7.047 1.00 0.00 O ATOM 251 CB LYS A 19 -4.806 -2.377 -6.245 1.00 0.00 C ATOM 252 CG LYS A 19 -3.731 -1.351 -5.882 1.00 0.00 C ATOM 253 CD LYS A 19 -2.753 -1.207 -7.048 1.00 0.00 C ATOM 254 CE LYS A 19 -2.341 0.260 -7.192 1.00 0.00 C ATOM 255 NZ LYS A 19 -1.854 0.769 -5.879 1.00 0.00 N ATOM 256 OXT LYS A 19 -6.602 -2.423 -8.196 1.00 0.00 O ATOM 0 H LYS A 19 -6.453 -3.428 -4.610 1.00 0.00 H new ATOM 0 HA LYS A 19 -6.093 -0.724 -5.749 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -4.659 -3.292 -5.671 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -4.727 -2.645 -7.299 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -4.192 -0.389 -5.658 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -3.200 -1.667 -4.984 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -1.873 -1.828 -6.877 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -3.216 -1.558 -7.970 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -1.559 0.357 -7.945 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -3.188 0.855 -7.534 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -1.751 1.803 -5.924 1.00 0.00 H new TER 269 LYS A 19 HETATM 270 N LSP A 100 1.405 2.393 1.054 1.00 0.00 N HETATM 271 C12 LSP A 100 2.150 3.389 1.916 1.00 0.00 C HETATM 272 C11 LSP A 100 1.250 4.590 2.194 1.00 0.00 C HETATM 273 P LSP A 100 2.089 6.607 3.612 1.00 0.00 P HETATM 274 O12 LSP A 100 2.121 7.009 5.036 1.00 0.00 O HETATM 275 O14 LSP A 100 1.373 7.488 2.662 1.00 0.00 O HETATM 276 O11 LSP A 100 3.589 6.392 3.098 1.00 0.00 O HETATM 277 O13 LSP A 100 1.500 5.124 3.495 1.00 0.00 O HETATM 278 C1 LSP A 100 4.432 5.416 3.714 1.00 0.00 C HETATM 279 C2 LSP A 100 5.913 5.786 3.496 1.00 0.00 C HETATM 280 O21 LSP A 100 6.079 6.311 2.186 1.00 0.00 O HETATM 281 C3 LSP A 100 6.460 6.796 4.531 1.00 0.00 C HETATM 282 O31 LSP A 100 7.342 6.116 5.435 1.00 0.00 O HETATM 283 C31 LSP A 100 7.534 6.789 6.579 1.00 0.00 C HETATM 284 O32 LSP A 100 8.079 7.875 6.692 1.00 0.00 O HETATM 285 C32 LSP A 100 6.961 5.972 7.728 1.00 0.00 C HETATM 0 H323 LSP A 100 5.895 5.814 7.566 1.00 0.00 H new HETATM 0 H322 LSP A 100 7.467 5.008 7.777 1.00 0.00 H new HETATM 0 H321 LSP A 100 7.110 6.508 8.665 1.00 0.00 H new HETATM 0 H122 LSP A 100 2.452 2.922 2.853 1.00 0.00 H new HETATM 0 H121 LSP A 100 3.062 3.712 1.413 1.00 0.00 H new HETATM 0 H112 LSP A 100 1.421 5.360 1.442 1.00 0.00 H new HETATM 0 H111 LSP A 100 0.205 4.292 2.113 1.00 0.00 H new HETATM 0 HN3 LSP A 100 2.047 1.664 0.743 1.00 0.00 H new HETATM 0 HN2 LSP A 100 0.650 1.972 1.595 1.00 0.00 H new HETATM 0 HN1 LSP A 100 1.015 2.871 0.242 1.00 0.00 H new HETATM 0 H32 LSP A 100 6.990 7.602 4.024 1.00 0.00 H new HETATM 0 H31 LSP A 100 5.637 7.252 5.081 1.00 0.00 H new HETATM 0 H21 LSP A 100 7.031 6.316 1.954 1.00 0.00 H new HETATM 0 H2 LSP A 100 6.487 4.869 3.626 1.00 0.00 H new HETATM 0 H12 LSP A 100 4.216 5.358 4.781 1.00 0.00 H new HETATM 0 H11 LSP A 100 4.229 4.431 3.294 1.00 0.00 H new