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 HB3 : 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 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 19 LYS HZ1 : 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 180:sc= 0 USER MOD Set 1.2: A 100 LSP N :NH3+ -177:sc= 0.29 (180deg=0.217) USER MOD Single : A 1 CYS N :NH3+ -107:sc= 0.0626 (180deg=0) USER MOD Single : A 3 GLN : amide:sc= 0 K(o=0,f=-0.84) USER MOD Single : A 17 ASN : amide:sc= -0.238 K(o=-0.24,f=-1.5) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= -2.57! (180deg=-2.57!) USER MOD Single : A 100 LSP O21 : rot 180:sc= -0.722 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -7.471 -10.725 -4.620 1.00 0.00 N ATOM 2 CA CYS A 1 -6.906 -9.347 -4.555 1.00 0.00 C ATOM 3 C CYS A 1 -5.477 -9.405 -4.012 1.00 0.00 C ATOM 4 O CYS A 1 -5.071 -10.379 -3.407 1.00 0.00 O ATOM 5 CB CYS A 1 -7.767 -8.484 -3.631 1.00 0.00 C ATOM 6 SG CYS A 1 -7.738 -6.674 -3.667 1.00 0.00 S ATOM 0 H1 CYS A 1 -7.520 -11.034 -5.612 1.00 0.00 H new ATOM 0 H2 CYS A 1 -6.861 -11.376 -4.085 1.00 0.00 H new ATOM 0 H3 CYS A 1 -8.426 -10.728 -4.209 1.00 0.00 H new ATOM 0 HA CYS A 1 -6.898 -8.912 -5.555 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -8.801 -8.781 -3.804 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -7.518 -8.778 -2.611 1.00 0.00 H new ATOM 13 N ARG A 2 -4.712 -8.369 -4.221 1.00 0.00 N ATOM 14 CA ARG A 2 -3.310 -8.363 -3.715 1.00 0.00 C ATOM 15 C ARG A 2 -3.153 -7.254 -2.673 1.00 0.00 C ATOM 16 O ARG A 2 -3.955 -6.345 -2.595 1.00 0.00 O ATOM 17 CB ARG A 2 -2.340 -8.106 -4.874 1.00 0.00 C ATOM 18 CG ARG A 2 -2.827 -8.828 -6.134 1.00 0.00 C ATOM 19 CD ARG A 2 -3.041 -7.810 -7.257 1.00 0.00 C ATOM 20 NE ARG A 2 -4.250 -6.989 -6.964 1.00 0.00 N ATOM 21 CZ ARG A 2 -5.175 -6.837 -7.873 1.00 0.00 C ATOM 22 NH1 ARG A 2 -5.483 -7.829 -8.663 1.00 0.00 N ATOM 23 NH2 ARG A 2 -5.788 -5.693 -7.995 1.00 0.00 N ATOM 0 H ARG A 2 -4.997 -7.526 -4.720 1.00 0.00 H new ATOM 0 HA ARG A 2 -3.087 -9.330 -3.264 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -2.264 -7.036 -5.065 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -1.342 -8.454 -4.608 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -2.097 -9.577 -6.442 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -3.757 -9.357 -5.926 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -2.166 -7.167 -7.350 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -3.161 -8.325 -8.210 1.00 0.00 H new ATOM 0 HE ARG A 2 -4.355 -6.545 -6.052 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -5.001 -8.723 -8.570 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -6.206 -7.710 -9.373 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -5.545 -4.916 -7.380 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -6.510 -5.575 -8.705 1.00 0.00 H new ATOM 37 N GLN A 3 -2.127 -7.321 -1.871 1.00 0.00 N ATOM 38 CA GLN A 3 -1.923 -6.270 -0.836 1.00 0.00 C ATOM 39 C GLN A 3 -0.456 -5.838 -0.826 1.00 0.00 C ATOM 40 O GLN A 3 0.387 -6.515 -0.277 1.00 0.00 O ATOM 41 CB GLN A 3 -2.298 -6.828 0.537 1.00 0.00 C ATOM 42 CG GLN A 3 -1.687 -8.220 0.705 1.00 0.00 C ATOM 43 CD GLN A 3 -1.862 -8.684 2.151 1.00 0.00 C ATOM 44 OE1 GLN A 3 -2.775 -8.258 2.831 1.00 0.00 O ATOM 45 NE2 GLN A 3 -1.020 -9.545 2.654 1.00 0.00 N ATOM 0 H GLN A 3 -1.422 -8.058 -1.888 1.00 0.00 H new ATOM 0 HA GLN A 3 -2.552 -5.410 -1.065 1.00 0.00 H new ATOM 0 HB2 GLN A 3 -1.938 -6.164 1.322 1.00 0.00 H new ATOM 0 HB3 GLN A 3 -3.382 -6.880 0.637 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -2.168 -8.924 0.026 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -0.629 -8.198 0.445 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -0.254 -9.902 2.083 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -1.128 -9.861 3.618 1.00 0.00 H new HETATM 54 N DAL A 4 -0.162 -4.713 -1.436 1.00 0.00 N HETATM 55 CA DAL A 4 1.241 -4.185 -1.489 1.00 0.00 C HETATM 56 CB DAL A 4 2.049 -4.646 -0.269 1.00 0.00 C HETATM 57 C DAL A 4 1.194 -2.656 -1.485 1.00 0.00 C HETATM 58 O DAL A 4 0.159 -2.060 -1.268 1.00 0.00 O HETATM 0 HB2 DAL A 4 2.087 -5.735 -0.248 1.00 0.00 H new HETATM 0 HB1 DAL A 4 3.062 -4.249 -0.333 1.00 0.00 H new HETATM 0 HA DAL A 4 1.718 -4.562 -2.394 1.00 0.00 H new HETATM 0 H2 DAL A 4 -0.820 -4.489 -2.182 1.00 0.00 H new ATOM 63 N CYS A 5 2.305 -2.017 -1.727 1.00 0.00 N ATOM 64 CA CYS A 5 2.317 -0.526 -1.738 1.00 0.00 C ATOM 65 C CYS A 5 1.672 -0.026 -3.033 1.00 0.00 C ATOM 66 O CYS A 5 2.246 -0.120 -4.100 1.00 0.00 O ATOM 67 CB CYS A 5 3.761 -0.024 -1.657 1.00 0.00 C ATOM 68 SG CYS A 5 4.563 0.938 -2.965 1.00 0.00 S ATOM 0 H CYS A 5 3.203 -2.461 -1.917 1.00 0.00 H new ATOM 0 HA CYS A 5 1.757 -0.150 -0.882 1.00 0.00 H new ATOM 0 HB2 CYS A 5 3.826 0.578 -0.751 1.00 0.00 H new ATOM 0 HB3 CYS A 5 4.383 -0.905 -1.499 1.00 0.00 H new ATOM 73 N SER A 6 0.482 0.502 -2.950 1.00 0.00 N ATOM 74 CA SER A 6 -0.197 1.004 -4.176 1.00 0.00 C ATOM 75 C SER A 6 -0.047 2.524 -4.262 1.00 0.00 C ATOM 76 O SER A 6 0.265 3.068 -5.303 1.00 0.00 O ATOM 77 CB SER A 6 -1.682 0.640 -4.122 1.00 0.00 C ATOM 0 H SER A 6 -0.049 0.607 -2.086 1.00 0.00 H new ATOM 0 HA SER A 6 0.259 0.546 -5.054 1.00 0.00 H new ATOM 82 N PHE A 7 -0.267 3.215 -3.177 1.00 0.00 N ATOM 83 CA PHE A 7 -0.136 4.700 -3.201 1.00 0.00 C ATOM 84 C PHE A 7 0.636 5.163 -1.965 1.00 0.00 C ATOM 85 O PHE A 7 0.197 4.988 -0.845 1.00 0.00 O ATOM 86 CB PHE A 7 -1.527 5.336 -3.206 1.00 0.00 C ATOM 87 CG PHE A 7 -2.183 5.128 -1.861 1.00 0.00 C ATOM 88 CD1 PHE A 7 -2.818 3.914 -1.574 1.00 0.00 C ATOM 89 CD2 PHE A 7 -2.156 6.150 -0.905 1.00 0.00 C ATOM 90 CE1 PHE A 7 -3.425 3.722 -0.327 1.00 0.00 C ATOM 91 CE2 PHE A 7 -2.765 5.957 0.342 1.00 0.00 C ATOM 92 CZ PHE A 7 -3.399 4.742 0.631 1.00 0.00 C ATOM 0 H PHE A 7 -0.531 2.816 -2.276 1.00 0.00 H new ATOM 0 HA PHE A 7 0.402 5.003 -4.099 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -1.450 6.401 -3.424 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -2.138 4.893 -3.993 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -2.840 3.127 -2.313 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -1.666 7.086 -1.128 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -3.914 2.785 -0.104 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -2.746 6.745 1.080 1.00 0.00 H new ATOM 0 HZ PHE A 7 -3.868 4.592 1.592 1.00 0.00 H new ATOM 102 N GLY A 8 1.784 5.754 -2.158 1.00 0.00 N ATOM 103 CA GLY A 8 2.584 6.230 -0.994 1.00 0.00 C ATOM 104 C GLY A 8 3.743 7.100 -1.489 1.00 0.00 C ATOM 105 O GLY A 8 3.970 7.208 -2.678 1.00 0.00 O ATOM 0 H GLY A 8 2.202 5.928 -3.072 1.00 0.00 H new ATOM 0 HA2 GLY A 8 1.952 6.801 -0.314 1.00 0.00 H new ATOM 0 HA3 GLY A 8 2.969 5.379 -0.432 1.00 0.00 H new ATOM 109 N PRO A 9 4.444 7.695 -0.556 1.00 0.00 N ATOM 110 CA PRO A 9 5.592 8.566 -0.860 1.00 0.00 C ATOM 111 C PRO A 9 6.825 7.722 -1.199 1.00 0.00 C ATOM 112 O PRO A 9 7.632 8.091 -2.029 1.00 0.00 O ATOM 113 CB PRO A 9 5.801 9.351 0.438 1.00 0.00 C ATOM 114 CG PRO A 9 5.158 8.508 1.565 1.00 0.00 C ATOM 115 CD PRO A 9 4.156 7.555 0.887 1.00 0.00 C ATOM 0 HA PRO A 9 5.425 9.216 -1.719 1.00 0.00 H new ATOM 0 HB2 PRO A 9 6.862 9.510 0.629 1.00 0.00 H new ATOM 0 HB3 PRO A 9 5.337 10.335 0.376 1.00 0.00 H new ATOM 0 HG2 PRO A 9 5.917 7.947 2.110 1.00 0.00 H new ATOM 0 HG3 PRO A 9 4.654 9.149 2.288 1.00 0.00 H new ATOM 0 HD2 PRO A 9 4.294 6.527 1.223 1.00 0.00 H new ATOM 0 HD3 PRO A 9 3.127 7.830 1.116 1.00 0.00 H new ATOM 123 N PHE A 10 6.976 6.590 -0.565 1.00 0.00 N ATOM 124 CA PHE A 10 8.155 5.725 -0.856 1.00 0.00 C ATOM 125 C PHE A 10 7.733 4.598 -1.801 1.00 0.00 C ATOM 126 O PHE A 10 7.894 4.689 -3.002 1.00 0.00 O ATOM 127 CB PHE A 10 8.684 5.129 0.450 1.00 0.00 C ATOM 128 CG PHE A 10 9.929 5.871 0.874 1.00 0.00 C ATOM 129 CD1 PHE A 10 11.024 5.954 0.007 1.00 0.00 C ATOM 130 CD2 PHE A 10 9.986 6.478 2.135 1.00 0.00 C ATOM 131 CE1 PHE A 10 12.178 6.642 0.400 1.00 0.00 C ATOM 132 CE2 PHE A 10 11.140 7.167 2.528 1.00 0.00 C ATOM 133 CZ PHE A 10 12.236 7.249 1.661 1.00 0.00 C ATOM 0 H PHE A 10 6.335 6.228 0.141 1.00 0.00 H new ATOM 0 HA PHE A 10 8.939 6.319 -1.325 1.00 0.00 H new ATOM 0 HB2 PHE A 10 7.924 5.198 1.228 1.00 0.00 H new ATOM 0 HB3 PHE A 10 8.907 4.071 0.315 1.00 0.00 H new ATOM 0 HD1 PHE A 10 10.979 5.487 -0.966 1.00 0.00 H new ATOM 0 HD2 PHE A 10 9.140 6.415 2.804 1.00 0.00 H new ATOM 0 HE1 PHE A 10 13.024 6.705 -0.269 1.00 0.00 H new ATOM 0 HE2 PHE A 10 11.184 7.635 3.500 1.00 0.00 H new ATOM 0 HZ PHE A 10 13.126 7.780 1.964 1.00 0.00 H new HETATM 143 N DBB A 11 7.185 3.538 -1.269 1.00 0.00 N HETATM 144 CA DBB A 11 6.743 2.411 -2.142 1.00 0.00 C HETATM 145 C DBB A 11 7.094 1.068 -1.483 1.00 0.00 C HETATM 146 O DBB A 11 7.349 0.090 -2.157 1.00 0.00 O HETATM 147 CB DBB A 11 5.226 2.514 -2.356 1.00 0.00 C HETATM 148 CG DBB A 11 4.551 2.871 -1.031 1.00 0.00 C HETATM 0 HG3 DBB A 11 4.763 2.096 -0.294 1.00 0.00 H new HETATM 0 HG2 DBB A 11 4.934 3.827 -0.673 1.00 0.00 H new HETATM 0 HG1 DBB A 11 3.474 2.945 -1.180 1.00 0.00 H new HETATM 0 HB3 DBB A 11 5.004 3.273 -3.106 1.00 0.00 H new HETATM 0 HA DBB A 11 7.253 2.468 -3.104 1.00 0.00 H new HETATM 0 H DBB A 11 7.646 3.344 -0.380 1.00 0.00 H new ATOM 155 N PHE A 12 7.100 1.005 -0.178 1.00 0.00 N ATOM 156 CA PHE A 12 7.424 -0.283 0.498 1.00 0.00 C ATOM 157 C PHE A 12 6.510 -0.457 1.714 1.00 0.00 C ATOM 158 O PHE A 12 6.723 -1.312 2.551 1.00 0.00 O ATOM 159 CB PHE A 12 8.900 -0.286 0.927 1.00 0.00 C ATOM 160 CG PHE A 12 9.067 0.406 2.262 1.00 0.00 C ATOM 161 CD1 PHE A 12 8.752 1.763 2.395 1.00 0.00 C ATOM 162 CD2 PHE A 12 9.540 -0.314 3.365 1.00 0.00 C ATOM 163 CE1 PHE A 12 8.909 2.400 3.632 1.00 0.00 C ATOM 164 CE2 PHE A 12 9.697 0.323 4.602 1.00 0.00 C ATOM 165 CZ PHE A 12 9.382 1.680 4.736 1.00 0.00 C ATOM 0 H PHE A 12 6.896 1.786 0.446 1.00 0.00 H new ATOM 0 HA PHE A 12 7.262 -1.113 -0.189 1.00 0.00 H new ATOM 0 HB2 PHE A 12 9.263 -1.312 0.995 1.00 0.00 H new ATOM 0 HB3 PHE A 12 9.505 0.217 0.172 1.00 0.00 H new ATOM 0 HD1 PHE A 12 8.388 2.319 1.544 1.00 0.00 H new ATOM 0 HD2 PHE A 12 9.784 -1.361 3.262 1.00 0.00 H new ATOM 0 HE1 PHE A 12 8.665 3.447 3.735 1.00 0.00 H new ATOM 0 HE2 PHE A 12 10.061 -0.233 5.453 1.00 0.00 H new ATOM 0 HZ PHE A 12 9.504 2.171 5.690 1.00 0.00 H new ATOM 175 N VAL A 13 5.489 0.350 1.814 1.00 0.00 N ATOM 176 CA VAL A 13 4.557 0.239 2.967 1.00 0.00 C ATOM 177 C VAL A 13 3.181 -0.195 2.465 1.00 0.00 C ATOM 178 O VAL A 13 2.467 0.565 1.841 1.00 0.00 O ATOM 179 CB VAL A 13 4.447 1.594 3.661 1.00 0.00 C ATOM 180 CG1 VAL A 13 3.472 1.492 4.835 1.00 0.00 C ATOM 181 CG2 VAL A 13 5.823 2.005 4.177 1.00 0.00 C ATOM 0 H VAL A 13 5.261 1.084 1.143 1.00 0.00 H new ATOM 0 HA VAL A 13 4.934 -0.500 3.674 1.00 0.00 H new ATOM 0 HB VAL A 13 4.082 2.338 2.954 1.00 0.00 H new ATOM 0 HG11 VAL A 13 3.395 2.460 5.329 1.00 0.00 H new ATOM 0 HG12 VAL A 13 2.490 1.193 4.468 1.00 0.00 H new ATOM 0 HG13 VAL A 13 3.835 0.750 5.546 1.00 0.00 H new ATOM 0 HG21 VAL A 13 5.751 2.972 4.674 1.00 0.00 H new ATOM 0 HG22 VAL A 13 6.184 1.259 4.885 1.00 0.00 H new ATOM 0 HG23 VAL A 13 6.518 2.077 3.341 1.00 0.00 H new ATOM 191 N CYS A 14 2.808 -1.414 2.729 1.00 0.00 N ATOM 192 CA CYS A 14 1.480 -1.904 2.265 1.00 0.00 C ATOM 193 C CYS A 14 0.376 -1.018 2.847 1.00 0.00 C ATOM 194 O CYS A 14 0.522 -0.445 3.908 1.00 0.00 O ATOM 195 CB CYS A 14 1.276 -3.347 2.730 1.00 0.00 C ATOM 196 SG CYS A 14 1.090 -4.356 1.239 1.00 0.00 S ATOM 0 H CYS A 14 3.365 -2.094 3.247 1.00 0.00 H new ATOM 0 HA CYS A 14 1.440 -1.865 1.176 1.00 0.00 H new ATOM 0 HB2 CYS A 14 2.126 -3.686 3.323 1.00 0.00 H new ATOM 0 HB3 CYS A 14 0.393 -3.428 3.364 1.00 0.00 H new HETATM 201 C BH2 A 15 -2.955 -0.955 3.216 1.00 0.00 C HETATM 202 N BH2 A 15 -0.729 -0.902 2.161 1.00 0.00 N HETATM 203 O BH2 A 15 -3.743 -0.552 4.050 1.00 0.00 O HETATM 204 CA BH2 A 15 -1.840 -0.055 2.679 1.00 0.00 C HETATM 205 CB BH2 A 15 -2.407 0.847 1.514 1.00 0.00 C HETATM 206 OB BH2 A 15 -1.301 0.991 0.543 1.00 0.00 O HETATM 207 CG BH2 A 15 -3.792 0.621 1.023 1.00 0.00 C HETATM 208 OD1 BH2 A 15 -4.716 1.040 1.701 1.00 0.00 O HETATM 209 OD2 BH2 A 15 -3.936 0.028 -0.034 1.00 0.00 O HETATM 0 HOB BH2 A 15 -1.597 1.545 -0.210 1.00 0.00 H new HETATM 0 HB BH2 A 15 -2.682 1.827 1.904 1.00 0.00 H new HETATM 0 HA BH2 A 15 -1.467 0.583 3.480 1.00 0.00 H new ATOM 214 N GLY A 16 -3.028 -2.170 2.748 1.00 0.00 N ATOM 215 CA GLY A 16 -4.093 -3.092 3.235 1.00 0.00 C ATOM 216 C GLY A 16 -4.459 -4.088 2.132 1.00 0.00 C ATOM 217 O GLY A 16 -3.603 -4.696 1.523 1.00 0.00 O ATOM 0 H GLY A 16 -2.397 -2.564 2.050 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -3.748 -3.626 4.120 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -4.974 -2.522 3.530 1.00 0.00 H new ATOM 221 N ASN A 17 -5.728 -4.261 1.873 1.00 0.00 N ATOM 222 CA ASN A 17 -6.148 -5.219 0.812 1.00 0.00 C ATOM 223 C ASN A 17 -6.721 -4.447 -0.378 1.00 0.00 C ATOM 224 O ASN A 17 -7.388 -3.444 -0.218 1.00 0.00 O ATOM 225 CB ASN A 17 -7.219 -6.160 1.370 1.00 0.00 C ATOM 226 CG ASN A 17 -8.120 -5.393 2.341 1.00 0.00 C ATOM 227 OD1 ASN A 17 -7.743 -5.138 3.467 1.00 0.00 O ATOM 228 ND2 ASN A 17 -9.303 -5.011 1.946 1.00 0.00 N ATOM 0 H ASN A 17 -6.490 -3.780 2.350 1.00 0.00 H new ATOM 0 HA ASN A 17 -5.285 -5.800 0.487 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -7.814 -6.574 0.556 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -6.749 -7.000 1.881 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -9.912 -4.498 2.583 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -9.619 -5.226 1.000 1.00 0.00 H new HETATM 235 N DBB A 18 -6.468 -4.908 -1.573 1.00 0.00 N HETATM 236 CA DBB A 18 -6.998 -4.200 -2.773 1.00 0.00 C HETATM 237 C DBB A 18 -5.908 -4.129 -3.844 1.00 0.00 C HETATM 238 O DBB A 18 -6.102 -4.544 -4.970 1.00 0.00 O HETATM 239 CB DBB A 18 -8.208 -4.961 -3.320 1.00 0.00 C HETATM 240 CG DBB A 18 -9.334 -4.940 -2.284 1.00 0.00 C HETATM 0 HG3 DBB A 18 -8.991 -5.415 -1.365 1.00 0.00 H new HETATM 0 HG2 DBB A 18 -9.618 -3.908 -2.076 1.00 0.00 H new HETATM 0 HG1 DBB A 18 -10.196 -5.482 -2.673 1.00 0.00 H new HETATM 0 HB3 DBB A 18 -8.547 -4.506 -4.251 1.00 0.00 H new HETATM 0 HA DBB A 18 -7.301 -3.190 -2.497 1.00 0.00 H new HETATM 0 H DBB A 18 -5.509 -5.255 -1.568 1.00 0.00 H new ATOM 247 N LYS A 19 -4.763 -3.604 -3.503 1.00 0.00 N ATOM 248 CA LYS A 19 -3.659 -3.503 -4.498 1.00 0.00 C ATOM 249 C LYS A 19 -2.343 -3.929 -3.845 1.00 0.00 C ATOM 250 O LYS A 19 -1.573 -3.054 -3.485 1.00 0.00 O ATOM 251 CB LYS A 19 -3.542 -2.057 -4.983 1.00 0.00 C ATOM 252 CG LYS A 19 -4.459 -1.844 -6.190 1.00 0.00 C ATOM 253 CD LYS A 19 -4.652 -0.346 -6.427 1.00 0.00 C ATOM 254 CE LYS A 19 -3.287 0.337 -6.520 1.00 0.00 C ATOM 255 NZ LYS A 19 -2.759 0.583 -5.149 1.00 0.00 N ATOM 256 OXT LYS A 19 -2.127 -5.123 -3.716 1.00 0.00 O ATOM 0 H LYS A 19 -4.544 -3.240 -2.576 1.00 0.00 H new ATOM 0 HA LYS A 19 -3.872 -4.155 -5.345 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -3.814 -1.371 -4.181 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -2.510 -1.836 -5.254 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -4.026 -2.310 -7.075 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -5.423 -2.323 -6.017 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -5.216 -0.182 -7.346 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -5.234 0.089 -5.614 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -2.593 -0.289 -7.081 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -3.376 1.279 -7.061 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -1.831 1.047 -5.213 1.00 0.00 H new TER 269 LYS A 19 HETATM 270 N LSP A 100 1.710 3.248 0.757 1.00 0.00 N HETATM 271 C12 LSP A 100 2.162 4.009 1.979 1.00 0.00 C HETATM 272 C11 LSP A 100 1.059 4.964 2.452 1.00 0.00 C HETATM 273 P LSP A 100 1.582 7.046 4.036 1.00 0.00 P HETATM 274 O12 LSP A 100 0.676 6.345 4.975 1.00 0.00 O HETATM 275 O14 LSP A 100 1.343 8.488 3.803 1.00 0.00 O HETATM 276 O11 LSP A 100 3.094 6.841 4.520 1.00 0.00 O HETATM 277 O13 LSP A 100 1.587 6.284 2.625 1.00 0.00 O HETATM 278 C1 LSP A 100 3.559 5.543 4.900 1.00 0.00 C HETATM 279 C2 LSP A 100 5.066 5.401 4.592 1.00 0.00 C HETATM 280 O21 LSP A 100 5.383 6.113 3.403 1.00 0.00 O HETATM 281 C3 LSP A 100 5.977 5.901 5.739 1.00 0.00 C HETATM 282 O31 LSP A 100 6.964 4.911 6.059 1.00 0.00 O HETATM 283 C31 LSP A 100 7.981 5.407 6.792 1.00 0.00 C HETATM 284 O32 LSP A 100 7.899 5.911 7.901 1.00 0.00 O HETATM 285 C32 LSP A 100 9.280 5.225 6.016 1.00 0.00 C HETATM 0 H323 LSP A 100 9.445 4.164 5.826 1.00 0.00 H new HETATM 0 H322 LSP A 100 9.215 5.758 5.067 1.00 0.00 H new HETATM 0 H321 LSP A 100 10.111 5.623 6.599 1.00 0.00 H new HETATM 0 H122 LSP A 100 2.415 3.311 2.777 1.00 0.00 H new HETATM 0 H121 LSP A 100 3.067 4.573 1.750 1.00 0.00 H new HETATM 0 H112 LSP A 100 0.247 4.982 1.725 1.00 0.00 H new HETATM 0 H111 LSP A 100 0.638 4.607 3.392 1.00 0.00 H new HETATM 0 HN3 LSP A 100 2.433 2.582 0.484 1.00 0.00 H new HETATM 0 HN2 LSP A 100 0.848 2.745 0.968 1.00 0.00 H new HETATM 0 HN1 LSP A 100 1.543 3.901 -0.008 1.00 0.00 H new HETATM 0 H32 LSP A 100 6.466 6.830 5.445 1.00 0.00 H new HETATM 0 H31 LSP A 100 5.375 6.122 6.620 1.00 0.00 H new HETATM 0 H21 LSP A 100 6.340 6.022 3.212 1.00 0.00 H new HETATM 0 H2 LSP A 100 5.257 4.335 4.471 1.00 0.00 H new HETATM 0 H12 LSP A 100 3.382 5.383 5.964 1.00 0.00 H new HETATM 0 H11 LSP A 100 2.998 4.777 4.364 1.00 0.00 H new