USER MOD reduce.3.24.130724 H: found=0, std=0, add=136, rem=0, adj=5 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 15 BH2 H1N : 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 HZ1 : A 19 LYS NZ : A 6 SER CB :(NH2R) USER MOD NoAdj-H: A 19 LYS HZ2 : A 19 LYS NZ : A 6 SER CB :(NH2R) USER MOD Set 1.1: A 3 GLN : amide:sc= -0.0557 K(o=-0.062,f=-2.3!) USER MOD Set 1.2: A 17 ASN : amide:sc=-0.00621 K(o=-0.062,f=-0.56) USER MOD Set 2.1: A 15 BH2 OB : rot 73:sc= 0.247 USER MOD Set 2.2: A 100 LSP N :NH3+ -173:sc= 0 (180deg=-0.0665) USER MOD Single : A 1 CYS N :NH3+ -99:sc= 0.0961 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ -159:sc= -1.2 (180deg=-1.55) USER MOD Single : A 100 LSP O21 : rot 96:sc= -1.98 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -7.707 -8.984 -3.825 1.00 0.00 N ATOM 2 CA CYS A 1 -6.841 -8.207 -4.755 1.00 0.00 C ATOM 3 C CYS A 1 -5.416 -8.162 -4.205 1.00 0.00 C ATOM 4 O CYS A 1 -5.162 -8.533 -3.077 1.00 0.00 O ATOM 5 CB CYS A 1 -7.381 -6.782 -4.886 1.00 0.00 C ATOM 6 SG CYS A 1 -7.582 -5.163 -4.102 1.00 0.00 S ATOM 0 H1 CYS A 1 -7.817 -9.954 -4.182 1.00 0.00 H new ATOM 0 H2 CYS A 1 -7.268 -9.010 -2.882 1.00 0.00 H new ATOM 0 H3 CYS A 1 -8.641 -8.531 -3.760 1.00 0.00 H new ATOM 0 HA CYS A 1 -6.839 -8.686 -5.734 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -6.889 -6.481 -5.811 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -8.420 -6.999 -5.134 1.00 0.00 H new ATOM 13 N ARG A 2 -4.482 -7.710 -4.994 1.00 0.00 N ATOM 14 CA ARG A 2 -3.076 -7.645 -4.512 1.00 0.00 C ATOM 15 C ARG A 2 -2.907 -6.426 -3.609 1.00 0.00 C ATOM 16 O ARG A 2 -3.463 -5.373 -3.858 1.00 0.00 O ATOM 17 CB ARG A 2 -2.130 -7.542 -5.709 1.00 0.00 C ATOM 18 CG ARG A 2 -2.192 -8.839 -6.521 1.00 0.00 C ATOM 19 CD ARG A 2 -1.096 -9.798 -6.046 1.00 0.00 C ATOM 20 NE ARG A 2 -1.581 -10.565 -4.863 1.00 0.00 N ATOM 21 CZ ARG A 2 -1.101 -11.753 -4.616 1.00 0.00 C ATOM 22 NH1 ARG A 2 -1.524 -12.782 -5.296 1.00 0.00 N ATOM 23 NH2 ARG A 2 -0.199 -11.912 -3.685 1.00 0.00 N ATOM 0 H ARG A 2 -4.631 -7.384 -5.949 1.00 0.00 H new ATOM 0 HA ARG A 2 -2.839 -8.547 -3.947 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -2.409 -6.695 -6.335 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -1.111 -7.363 -5.366 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -3.171 -9.305 -6.407 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -2.064 -8.622 -7.582 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -0.824 -10.483 -6.850 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -0.197 -9.239 -5.786 1.00 0.00 H new ATOM 0 HE ARG A 2 -2.287 -10.162 -4.247 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -2.230 -12.659 -6.021 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -1.148 -13.710 -5.103 1.00 0.00 H new ATOM 0 HH21 ARG A 2 0.130 -11.108 -3.151 1.00 0.00 H new ATOM 0 HH22 ARG A 2 0.176 -12.841 -3.492 1.00 0.00 H new ATOM 37 N GLN A 3 -2.147 -6.559 -2.558 1.00 0.00 N ATOM 38 CA GLN A 3 -1.947 -5.408 -1.636 1.00 0.00 C ATOM 39 C GLN A 3 -0.479 -5.348 -1.206 1.00 0.00 C ATOM 40 O GLN A 3 -0.042 -6.123 -0.383 1.00 0.00 O ATOM 41 CB GLN A 3 -2.840 -5.553 -0.393 1.00 0.00 C ATOM 42 CG GLN A 3 -3.417 -6.971 -0.308 1.00 0.00 C ATOM 43 CD GLN A 3 -4.561 -6.996 0.709 1.00 0.00 C ATOM 44 OE1 GLN A 3 -5.038 -5.960 1.128 1.00 0.00 O ATOM 45 NE2 GLN A 3 -5.025 -8.142 1.127 1.00 0.00 N ATOM 0 H GLN A 3 -1.656 -7.415 -2.298 1.00 0.00 H new ATOM 0 HA GLN A 3 -2.217 -4.489 -2.157 1.00 0.00 H new ATOM 0 HB2 GLN A 3 -2.262 -5.335 0.505 1.00 0.00 H new ATOM 0 HB3 GLN A 3 -3.651 -4.826 -0.434 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -3.779 -7.287 -1.286 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -2.639 -7.675 -0.013 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -4.626 -9.012 0.776 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -5.787 -8.167 1.805 1.00 0.00 H new HETATM 54 N DAL A 4 0.267 -4.430 -1.775 1.00 0.00 N HETATM 55 CA DAL A 4 1.721 -4.268 -1.443 1.00 0.00 C HETATM 56 CB DAL A 4 2.021 -4.763 -0.021 1.00 0.00 C HETATM 57 C DAL A 4 2.080 -2.784 -1.538 1.00 0.00 C HETATM 58 O DAL A 4 3.145 -2.420 -1.997 1.00 0.00 O HETATM 0 HB3 DAL A 4 1.434 -4.189 0.696 1.00 0.00 H new HETATM 0 HB2 DAL A 4 1.761 -5.818 0.059 1.00 0.00 H new HETATM 0 HA DAL A 4 2.310 -4.858 -2.145 1.00 0.00 H new HETATM 0 H2 DAL A 4 -0.082 -4.143 -2.689 1.00 0.00 H new ATOM 63 N CYS A 5 1.197 -1.921 -1.114 1.00 0.00 N ATOM 64 CA CYS A 5 1.486 -0.461 -1.188 1.00 0.00 C ATOM 65 C CYS A 5 1.336 0.008 -2.635 1.00 0.00 C ATOM 66 O CYS A 5 2.122 -0.341 -3.494 1.00 0.00 O ATOM 67 CB CYS A 5 2.916 -0.197 -0.713 1.00 0.00 C ATOM 68 SG CYS A 5 4.341 0.093 -1.793 1.00 0.00 S ATOM 0 H CYS A 5 0.288 -2.164 -0.720 1.00 0.00 H new ATOM 0 HA CYS A 5 0.788 0.082 -0.551 1.00 0.00 H new ATOM 0 HB2 CYS A 5 2.857 0.672 -0.058 1.00 0.00 H new ATOM 0 HB3 CYS A 5 3.184 -1.049 -0.088 1.00 0.00 H new ATOM 73 N SER A 6 0.335 0.796 -2.916 1.00 0.00 N ATOM 74 CA SER A 6 0.141 1.283 -4.310 1.00 0.00 C ATOM 75 C SER A 6 0.207 2.812 -4.333 1.00 0.00 C ATOM 76 O SER A 6 0.539 3.412 -5.337 1.00 0.00 O ATOM 77 CB SER A 6 -1.222 0.823 -4.827 1.00 0.00 C ATOM 0 H SER A 6 -0.356 1.123 -2.241 1.00 0.00 H new ATOM 0 HA SER A 6 0.927 0.877 -4.947 1.00 0.00 H new ATOM 82 N PHE A 7 -0.107 3.449 -3.237 1.00 0.00 N ATOM 83 CA PHE A 7 -0.061 4.940 -3.202 1.00 0.00 C ATOM 84 C PHE A 7 0.762 5.403 -1.998 1.00 0.00 C ATOM 85 O PHE A 7 0.246 5.995 -1.071 1.00 0.00 O ATOM 86 CB PHE A 7 -1.483 5.505 -3.092 1.00 0.00 C ATOM 87 CG PHE A 7 -2.372 4.530 -2.356 1.00 0.00 C ATOM 88 CD1 PHE A 7 -2.104 4.204 -1.021 1.00 0.00 C ATOM 89 CD2 PHE A 7 -3.469 3.955 -3.009 1.00 0.00 C ATOM 90 CE1 PHE A 7 -2.931 3.304 -0.339 1.00 0.00 C ATOM 91 CE2 PHE A 7 -4.298 3.056 -2.327 1.00 0.00 C ATOM 92 CZ PHE A 7 -4.028 2.731 -0.992 1.00 0.00 C ATOM 0 H PHE A 7 -0.393 3.003 -2.366 1.00 0.00 H new ATOM 0 HA PHE A 7 0.401 5.301 -4.121 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -1.464 6.460 -2.567 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -1.885 5.696 -4.087 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -1.258 4.648 -0.517 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -3.676 4.205 -4.039 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -2.723 3.052 0.690 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -5.145 2.614 -2.830 1.00 0.00 H new ATOM 0 HZ PHE A 7 -4.667 2.037 -0.466 1.00 0.00 H new ATOM 102 N GLY A 8 2.041 5.141 -2.004 1.00 0.00 N ATOM 103 CA GLY A 8 2.893 5.570 -0.859 1.00 0.00 C ATOM 104 C GLY A 8 3.995 6.507 -1.361 1.00 0.00 C ATOM 105 O GLY A 8 4.138 6.710 -2.550 1.00 0.00 O ATOM 0 H GLY A 8 2.532 4.649 -2.751 1.00 0.00 H new ATOM 0 HA2 GLY A 8 2.285 6.076 -0.110 1.00 0.00 H new ATOM 0 HA3 GLY A 8 3.335 4.699 -0.375 1.00 0.00 H new ATOM 109 N PRO A 9 4.741 7.050 -0.433 1.00 0.00 N ATOM 110 CA PRO A 9 5.844 7.977 -0.740 1.00 0.00 C ATOM 111 C PRO A 9 7.075 7.202 -1.218 1.00 0.00 C ATOM 112 O PRO A 9 7.962 7.751 -1.839 1.00 0.00 O ATOM 113 CB PRO A 9 6.120 8.663 0.601 1.00 0.00 C ATOM 114 CG PRO A 9 5.577 7.714 1.696 1.00 0.00 C ATOM 115 CD PRO A 9 4.554 6.789 1.010 1.00 0.00 C ATOM 0 HA PRO A 9 5.602 8.684 -1.534 1.00 0.00 H new ATOM 0 HB2 PRO A 9 7.187 8.840 0.735 1.00 0.00 H new ATOM 0 HB3 PRO A 9 5.627 9.634 0.649 1.00 0.00 H new ATOM 0 HG2 PRO A 9 6.385 7.134 2.142 1.00 0.00 H new ATOM 0 HG3 PRO A 9 5.109 8.280 2.501 1.00 0.00 H new ATOM 0 HD2 PRO A 9 4.738 5.742 1.253 1.00 0.00 H new ATOM 0 HD3 PRO A 9 3.536 7.016 1.327 1.00 0.00 H new ATOM 123 N PHE A 10 7.135 5.931 -0.932 1.00 0.00 N ATOM 124 CA PHE A 10 8.309 5.125 -1.370 1.00 0.00 C ATOM 125 C PHE A 10 7.823 3.803 -1.968 1.00 0.00 C ATOM 126 O PHE A 10 8.138 3.466 -3.093 1.00 0.00 O ATOM 127 CB PHE A 10 9.207 4.843 -0.164 1.00 0.00 C ATOM 128 CG PHE A 10 10.106 6.031 0.076 1.00 0.00 C ATOM 129 CD1 PHE A 10 9.567 7.231 0.557 1.00 0.00 C ATOM 130 CD2 PHE A 10 11.478 5.935 -0.181 1.00 0.00 C ATOM 131 CE1 PHE A 10 10.399 8.333 0.779 1.00 0.00 C ATOM 132 CE2 PHE A 10 12.312 7.037 0.041 1.00 0.00 C ATOM 133 CZ PHE A 10 11.772 8.237 0.521 1.00 0.00 C ATOM 0 H PHE A 10 6.423 5.416 -0.414 1.00 0.00 H new ATOM 0 HA PHE A 10 8.873 5.677 -2.122 1.00 0.00 H new ATOM 0 HB2 PHE A 10 8.599 4.648 0.719 1.00 0.00 H new ATOM 0 HB3 PHE A 10 9.805 3.950 -0.342 1.00 0.00 H new ATOM 0 HD1 PHE A 10 8.508 7.305 0.757 1.00 0.00 H new ATOM 0 HD2 PHE A 10 11.894 5.010 -0.551 1.00 0.00 H new ATOM 0 HE1 PHE A 10 9.983 9.258 1.149 1.00 0.00 H new ATOM 0 HE2 PHE A 10 13.371 6.962 -0.158 1.00 0.00 H new ATOM 0 HZ PHE A 10 12.414 9.088 0.692 1.00 0.00 H new HETATM 143 N DBB A 11 7.055 3.053 -1.226 1.00 0.00 N HETATM 144 CA DBB A 11 6.543 1.756 -1.749 1.00 0.00 C HETATM 145 C DBB A 11 7.080 0.612 -0.878 1.00 0.00 C HETATM 146 O DBB A 11 7.259 -0.498 -1.339 1.00 0.00 O HETATM 147 CB DBB A 11 5.007 1.779 -1.728 1.00 0.00 C HETATM 148 CG DBB A 11 4.527 2.467 -0.449 1.00 0.00 C HETATM 0 HG3 DBB A 11 4.895 1.919 0.419 1.00 0.00 H new HETATM 0 HG2 DBB A 11 4.907 3.488 -0.421 1.00 0.00 H new HETATM 0 HG1 DBB A 11 3.437 2.484 -0.432 1.00 0.00 H new HETATM 0 HB3 DBB A 11 4.628 2.308 -2.603 1.00 0.00 H new HETATM 0 HA DBB A 11 6.880 1.601 -2.774 1.00 0.00 H new ATOM 155 N PHE A 12 7.344 0.874 0.373 1.00 0.00 N ATOM 156 CA PHE A 12 7.873 -0.200 1.262 1.00 0.00 C ATOM 157 C PHE A 12 6.869 -0.484 2.378 1.00 0.00 C ATOM 158 O PHE A 12 6.882 -1.537 2.985 1.00 0.00 O ATOM 159 CB PHE A 12 9.201 0.254 1.873 1.00 0.00 C ATOM 160 CG PHE A 12 8.944 1.345 2.885 1.00 0.00 C ATOM 161 CD1 PHE A 12 8.636 2.641 2.454 1.00 0.00 C ATOM 162 CD2 PHE A 12 9.015 1.061 4.254 1.00 0.00 C ATOM 163 CE1 PHE A 12 8.400 3.653 3.391 1.00 0.00 C ATOM 164 CE2 PHE A 12 8.778 2.073 5.192 1.00 0.00 C ATOM 165 CZ PHE A 12 8.471 3.369 4.761 1.00 0.00 C ATOM 0 H PHE A 12 7.217 1.783 0.818 1.00 0.00 H new ATOM 0 HA PHE A 12 8.031 -1.108 0.679 1.00 0.00 H new ATOM 0 HB2 PHE A 12 9.701 -0.589 2.350 1.00 0.00 H new ATOM 0 HB3 PHE A 12 9.867 0.618 1.091 1.00 0.00 H new ATOM 0 HD1 PHE A 12 8.581 2.860 1.398 1.00 0.00 H new ATOM 0 HD2 PHE A 12 9.253 0.061 4.587 1.00 0.00 H new ATOM 0 HE1 PHE A 12 8.163 4.653 3.058 1.00 0.00 H new ATOM 0 HE2 PHE A 12 8.832 1.854 6.248 1.00 0.00 H new ATOM 0 HZ PHE A 12 8.289 4.150 5.485 1.00 0.00 H new ATOM 175 N VAL A 13 5.997 0.443 2.655 1.00 0.00 N ATOM 176 CA VAL A 13 4.991 0.223 3.731 1.00 0.00 C ATOM 177 C VAL A 13 4.119 -0.980 3.368 1.00 0.00 C ATOM 178 O VAL A 13 3.921 -1.879 4.161 1.00 0.00 O ATOM 179 CB VAL A 13 4.120 1.469 3.870 1.00 0.00 C ATOM 180 CG1 VAL A 13 2.993 1.197 4.866 1.00 0.00 C ATOM 181 CG2 VAL A 13 4.975 2.634 4.374 1.00 0.00 C ATOM 0 H VAL A 13 5.937 1.345 2.183 1.00 0.00 H new ATOM 0 HA VAL A 13 5.497 0.030 4.677 1.00 0.00 H new ATOM 0 HB VAL A 13 3.693 1.723 2.900 1.00 0.00 H new ATOM 0 HG11 VAL A 13 2.372 2.087 4.965 1.00 0.00 H new ATOM 0 HG12 VAL A 13 2.384 0.367 4.508 1.00 0.00 H new ATOM 0 HG13 VAL A 13 3.419 0.942 5.837 1.00 0.00 H new ATOM 0 HG21 VAL A 13 4.354 3.524 4.474 1.00 0.00 H new ATOM 0 HG22 VAL A 13 5.402 2.379 5.344 1.00 0.00 H new ATOM 0 HG23 VAL A 13 5.778 2.830 3.664 1.00 0.00 H new ATOM 191 N CYS A 14 3.601 -1.004 2.172 1.00 0.00 N ATOM 192 CA CYS A 14 2.747 -2.150 1.750 1.00 0.00 C ATOM 193 C CYS A 14 1.422 -2.122 2.513 1.00 0.00 C ATOM 194 O CYS A 14 0.961 -3.129 3.011 1.00 0.00 O ATOM 195 CB CYS A 14 3.475 -3.463 2.042 1.00 0.00 C ATOM 196 SG CYS A 14 3.706 -4.285 0.445 1.00 0.00 S ATOM 0 H CYS A 14 3.732 -0.279 1.467 1.00 0.00 H new ATOM 0 HA CYS A 14 2.546 -2.072 0.681 1.00 0.00 H new ATOM 0 HB2 CYS A 14 4.434 -3.276 2.525 1.00 0.00 H new ATOM 0 HB3 CYS A 14 2.893 -4.087 2.720 1.00 0.00 H new HETATM 201 C BH2 A 15 -1.570 -0.342 2.390 1.00 0.00 C HETATM 202 N BH2 A 15 0.800 -0.979 2.606 1.00 0.00 N HETATM 203 O BH2 A 15 -2.399 0.457 2.778 1.00 0.00 O HETATM 204 CA BH2 A 15 -0.499 -0.897 3.332 1.00 0.00 C HETATM 205 CB BH2 A 15 -0.353 0.051 4.586 1.00 0.00 C HETATM 206 OB BH2 A 15 -0.243 1.423 4.044 1.00 0.00 O HETATM 207 CG BH2 A 15 -1.197 -0.198 5.786 1.00 0.00 C HETATM 208 OD1 BH2 A 15 -2.082 -1.034 5.700 1.00 0.00 O HETATM 209 OD2 BH2 A 15 -0.962 0.446 6.795 1.00 0.00 O HETATM 0 HOB BH2 A 15 -1.116 1.712 3.706 1.00 0.00 H new HETATM 0 HB BH2 A 15 0.555 -0.197 5.136 1.00 0.00 H new HETATM 0 HA BH2 A 15 -0.789 -1.892 3.670 1.00 0.00 H new ATOM 214 N GLY A 16 -1.559 -0.758 1.152 1.00 0.00 N ATOM 215 CA GLY A 16 -2.575 -0.255 0.187 1.00 0.00 C ATOM 216 C GLY A 16 -3.594 -1.357 -0.104 1.00 0.00 C ATOM 217 O GLY A 16 -3.335 -2.526 0.105 1.00 0.00 O ATOM 0 H GLY A 16 -0.889 -1.425 0.768 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -3.078 0.621 0.596 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -2.090 0.059 -0.737 1.00 0.00 H new ATOM 221 N ASN A 17 -4.753 -0.996 -0.582 1.00 0.00 N ATOM 222 CA ASN A 17 -5.790 -2.023 -0.885 1.00 0.00 C ATOM 223 C ASN A 17 -6.388 -1.751 -2.267 1.00 0.00 C ATOM 224 O ASN A 17 -6.839 -0.660 -2.554 1.00 0.00 O ATOM 225 CB ASN A 17 -6.892 -1.957 0.174 1.00 0.00 C ATOM 226 CG ASN A 17 -7.816 -3.167 0.030 1.00 0.00 C ATOM 227 OD1 ASN A 17 -7.359 -4.287 -0.095 1.00 0.00 O ATOM 228 ND2 ASN A 17 -9.109 -2.987 0.044 1.00 0.00 N ATOM 0 H ASN A 17 -5.027 -0.033 -0.776 1.00 0.00 H new ATOM 0 HA ASN A 17 -5.337 -3.014 -0.877 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -6.452 -1.940 1.171 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -7.463 -1.035 0.062 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -9.736 -3.786 -0.050 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -9.492 -2.047 0.149 1.00 0.00 H new HETATM 235 N DBB A 18 -6.394 -2.735 -3.126 1.00 0.00 N HETATM 236 CA DBB A 18 -6.959 -2.531 -4.490 1.00 0.00 C HETATM 237 C DBB A 18 -5.854 -2.725 -5.529 1.00 0.00 C HETATM 238 O DBB A 18 -6.115 -2.986 -6.688 1.00 0.00 O HETATM 239 CB DBB A 18 -8.079 -3.545 -4.741 1.00 0.00 C HETATM 240 CG DBB A 18 -9.354 -3.087 -4.031 1.00 0.00 C HETATM 0 HG3 DBB A 18 -9.167 -3.012 -2.960 1.00 0.00 H new HETATM 0 HG2 DBB A 18 -9.655 -2.113 -4.416 1.00 0.00 H new HETATM 0 HG1 DBB A 18 -10.150 -3.810 -4.211 1.00 0.00 H new HETATM 0 HB3 DBB A 18 -8.262 -3.643 -5.811 1.00 0.00 H new HETATM 0 HA DBB A 18 -7.363 -1.522 -4.568 1.00 0.00 H new ATOM 247 N LYS A 19 -4.619 -2.600 -5.125 1.00 0.00 N ATOM 248 CA LYS A 19 -3.496 -2.777 -6.088 1.00 0.00 C ATOM 249 C LYS A 19 -2.420 -3.667 -5.462 1.00 0.00 C ATOM 250 O LYS A 19 -1.973 -4.583 -6.134 1.00 0.00 O ATOM 251 CB LYS A 19 -2.894 -1.413 -6.424 1.00 0.00 C ATOM 252 CG LYS A 19 -3.642 -0.802 -7.609 1.00 0.00 C ATOM 253 CD LYS A 19 -2.820 0.349 -8.190 1.00 0.00 C ATOM 254 CE LYS A 19 -2.770 1.501 -7.184 1.00 0.00 C ATOM 255 NZ LYS A 19 -1.702 1.239 -6.176 1.00 0.00 N ATOM 256 OXT LYS A 19 -2.062 -3.418 -4.324 1.00 0.00 O ATOM 0 H LYS A 19 -4.339 -2.383 -4.168 1.00 0.00 H new ATOM 0 HA LYS A 19 -3.870 -3.245 -6.998 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -2.959 -0.752 -5.560 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -1.836 -1.520 -6.664 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -3.817 -1.560 -8.373 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -4.619 -0.440 -7.289 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -1.810 0.009 -8.420 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -3.262 0.689 -9.126 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -2.574 2.440 -7.701 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -3.735 1.606 -6.688 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -1.888 1.799 -5.320 1.00 0.00 H new TER 269 LYS A 19 HETATM 270 N LSP A 100 0.680 2.269 1.124 1.00 0.00 N HETATM 271 C12 LSP A 100 1.410 3.331 1.914 1.00 0.00 C HETATM 272 C11 LSP A 100 0.538 4.582 2.043 1.00 0.00 C HETATM 273 P LSP A 100 1.739 6.459 3.420 1.00 0.00 P HETATM 274 O12 LSP A 100 0.548 6.466 4.300 1.00 0.00 O HETATM 275 O14 LSP A 100 2.390 7.758 3.135 1.00 0.00 O HETATM 276 O11 LSP A 100 2.823 5.435 4.003 1.00 0.00 O HETATM 277 O13 LSP A 100 1.360 5.753 2.038 1.00 0.00 O HETATM 278 C1 LSP A 100 3.552 5.772 5.186 1.00 0.00 C HETATM 279 C2 LSP A 100 5.063 5.820 4.891 1.00 0.00 C HETATM 280 O21 LSP A 100 5.393 7.093 4.365 1.00 0.00 O HETATM 281 C3 LSP A 100 5.928 5.566 6.138 1.00 0.00 C HETATM 282 O31 LSP A 100 5.613 6.540 7.153 1.00 0.00 O HETATM 283 C31 LSP A 100 5.647 6.102 8.439 1.00 0.00 C HETATM 284 O32 LSP A 100 5.191 5.057 8.877 1.00 0.00 O HETATM 285 C32 LSP A 100 6.318 7.169 9.291 1.00 0.00 C HETATM 0 H323 LSP A 100 7.332 7.340 8.928 1.00 0.00 H new HETATM 0 H322 LSP A 100 5.749 8.096 9.228 1.00 0.00 H new HETATM 0 H321 LSP A 100 6.355 6.836 10.328 1.00 0.00 H new HETATM 0 H122 LSP A 100 1.662 2.950 2.904 1.00 0.00 H new HETATM 0 H121 LSP A 100 2.349 3.582 1.420 1.00 0.00 H new HETATM 0 H112 LSP A 100 -0.175 4.625 1.220 1.00 0.00 H new HETATM 0 H111 LSP A 100 -0.041 4.538 2.965 1.00 0.00 H new HETATM 0 HN3 LSP A 100 1.217 1.402 1.142 1.00 0.00 H new HETATM 0 HN2 LSP A 100 -0.238 2.108 1.538 1.00 0.00 H new HETATM 0 HN1 LSP A 100 0.568 2.579 0.159 1.00 0.00 H new HETATM 0 H32 LSP A 100 5.750 4.560 6.518 1.00 0.00 H new HETATM 0 H31 LSP A 100 6.985 5.626 5.878 1.00 0.00 H new HETATM 0 H21 LSP A 100 5.712 7.673 5.088 1.00 0.00 H new HETATM 0 H2 LSP A 100 5.274 5.024 4.177 1.00 0.00 H new HETATM 0 H12 LSP A 100 3.218 6.738 5.564 1.00 0.00 H new HETATM 0 H11 LSP A 100 3.351 5.038 5.966 1.00 0.00 H new