USER MOD reduce.3.24.130724 H: found=0, std=0, add=144, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 147 hydrogens (0 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 Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 HIS : no HD1:sc= -0.915 X(o=-0.91,f=-0.83) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot 180:sc= 0.00664 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 4 7.177 -5.210 -6.849 1.00 0.00 N ATOM 2 CA ARG A 4 6.864 -6.186 -5.771 1.00 0.00 C ATOM 3 C ARG A 4 6.038 -5.540 -4.664 1.00 0.00 C ATOM 4 O ARG A 4 5.131 -6.161 -4.110 1.00 0.00 O ATOM 5 CB ARG A 4 8.178 -6.723 -5.202 1.00 0.00 C ATOM 6 CG ARG A 4 9.167 -7.167 -6.267 1.00 0.00 C ATOM 7 CD ARG A 4 10.567 -7.320 -5.697 1.00 0.00 C ATOM 8 NE ARG A 4 11.252 -6.034 -5.570 1.00 0.00 N ATOM 9 CZ ARG A 4 11.828 -5.398 -6.587 1.00 0.00 C ATOM 10 NH1 ARG A 4 11.805 -5.922 -7.806 1.00 0.00 N ATOM 11 NH2 ARG A 4 12.429 -4.233 -6.384 1.00 0.00 N ATOM 0 HA ARG A 4 6.273 -7.001 -6.189 1.00 0.00 H new ATOM 0 HB2 ARG A 4 8.641 -5.950 -4.588 1.00 0.00 H new ATOM 0 HB3 ARG A 4 7.962 -7.565 -4.545 1.00 0.00 H new ATOM 0 HG2 ARG A 4 8.841 -8.115 -6.695 1.00 0.00 H new ATOM 0 HG3 ARG A 4 9.181 -6.439 -7.078 1.00 0.00 H new ATOM 0 HD2 ARG A 4 10.510 -7.798 -4.719 1.00 0.00 H new ATOM 0 HD3 ARG A 4 11.150 -7.979 -6.340 1.00 0.00 H new ATOM 0 HE ARG A 4 11.290 -5.599 -4.648 1.00 0.00 H new ATOM 0 HH11 ARG A 4 11.344 -6.817 -7.968 1.00 0.00 H new ATOM 0 HH12 ARG A 4 12.248 -5.429 -8.581 1.00 0.00 H new ATOM 0 HH21 ARG A 4 12.449 -3.826 -5.449 1.00 0.00 H new ATOM 0 HH22 ARG A 4 12.871 -3.745 -7.163 1.00 0.00 H new ATOM 27 N LYS A 5 6.358 -4.291 -4.346 1.00 0.00 N ATOM 28 CA LYS A 5 5.645 -3.562 -3.305 1.00 0.00 C ATOM 29 C LYS A 5 4.341 -2.983 -3.843 1.00 0.00 C ATOM 30 O LYS A 5 4.042 -3.098 -5.031 1.00 0.00 O ATOM 31 CB LYS A 5 6.534 -2.450 -2.730 1.00 0.00 C ATOM 32 CG LYS A 5 6.221 -1.053 -3.262 1.00 0.00 C ATOM 33 CD LYS A 5 7.282 -0.030 -2.873 1.00 0.00 C ATOM 34 CE LYS A 5 8.692 -0.570 -3.051 1.00 0.00 C ATOM 35 NZ LYS A 5 9.663 0.505 -3.401 1.00 0.00 N ATOM 0 H LYS A 5 7.106 -3.762 -4.794 1.00 0.00 H new ATOM 0 HA LYS A 5 5.399 -4.260 -2.505 1.00 0.00 H new ATOM 0 HB2 LYS A 5 6.431 -2.444 -1.645 1.00 0.00 H new ATOM 0 HB3 LYS A 5 7.576 -2.684 -2.950 1.00 0.00 H new ATOM 0 HG2 LYS A 5 6.139 -1.091 -4.348 1.00 0.00 H new ATOM 0 HG3 LYS A 5 5.252 -0.731 -2.880 1.00 0.00 H new ATOM 0 HD2 LYS A 5 7.159 0.867 -3.480 1.00 0.00 H new ATOM 0 HD3 LYS A 5 7.136 0.265 -1.834 1.00 0.00 H new ATOM 0 HE2 LYS A 5 9.011 -1.061 -2.131 1.00 0.00 H new ATOM 0 HE3 LYS A 5 8.693 -1.328 -3.834 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 10.611 0.093 -3.513 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 9.374 0.957 -4.292 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 9.682 1.216 -2.642 1.00 0.00 H new ATOM 49 N ARG A 6 3.574 -2.354 -2.960 1.00 0.00 N ATOM 50 CA ARG A 6 2.307 -1.750 -3.349 1.00 0.00 C ATOM 51 C ARG A 6 1.847 -0.734 -2.309 1.00 0.00 C ATOM 52 O ARG A 6 1.696 -1.057 -1.132 1.00 0.00 O ATOM 53 CB ARG A 6 1.231 -2.824 -3.549 1.00 0.00 C ATOM 54 CG ARG A 6 1.451 -4.082 -2.720 1.00 0.00 C ATOM 55 CD ARG A 6 0.138 -4.640 -2.194 1.00 0.00 C ATOM 56 NE ARG A 6 0.138 -6.101 -2.153 1.00 0.00 N ATOM 57 CZ ARG A 6 0.912 -6.823 -1.344 1.00 0.00 C ATOM 58 NH1 ARG A 6 1.753 -6.225 -0.511 1.00 0.00 N ATOM 59 NH2 ARG A 6 0.844 -8.148 -1.369 1.00 0.00 N ATOM 0 H ARG A 6 3.807 -2.250 -1.973 1.00 0.00 H new ATOM 0 HA ARG A 6 2.461 -1.231 -4.295 1.00 0.00 H new ATOM 0 HB2 ARG A 6 0.258 -2.401 -3.297 1.00 0.00 H new ATOM 0 HB3 ARG A 6 1.197 -3.097 -4.604 1.00 0.00 H new ATOM 0 HG2 ARG A 6 1.951 -4.836 -3.328 1.00 0.00 H new ATOM 0 HG3 ARG A 6 2.113 -3.857 -1.884 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -0.046 -4.250 -1.193 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -0.681 -4.296 -2.826 1.00 0.00 H new ATOM 0 HE ARG A 6 -0.493 -6.598 -2.782 1.00 0.00 H new ATOM 0 HH11 ARG A 6 1.810 -5.207 -0.487 1.00 0.00 H new ATOM 0 HH12 ARG A 6 2.343 -6.783 0.106 1.00 0.00 H new ATOM 0 HH21 ARG A 6 0.199 -8.614 -2.008 1.00 0.00 H new ATOM 0 HH22 ARG A 6 1.437 -8.701 -0.750 1.00 0.00 H new ATOM 73 N ILE A 7 1.628 0.500 -2.756 1.00 0.00 N ATOM 74 CA ILE A 7 1.188 1.571 -1.868 1.00 0.00 C ATOM 75 C ILE A 7 -0.045 2.275 -2.425 1.00 0.00 C ATOM 76 O ILE A 7 0.028 2.954 -3.449 1.00 0.00 O ATOM 77 CB ILE A 7 2.300 2.615 -1.645 1.00 0.00 C ATOM 78 CG1 ILE A 7 3.646 1.923 -1.400 1.00 0.00 C ATOM 79 CG2 ILE A 7 1.943 3.527 -0.482 1.00 0.00 C ATOM 80 CD1 ILE A 7 4.682 2.231 -2.460 1.00 0.00 C ATOM 0 H ILE A 7 1.748 0.783 -3.729 1.00 0.00 H new ATOM 0 HA ILE A 7 0.941 1.105 -0.914 1.00 0.00 H new ATOM 0 HB ILE A 7 2.390 3.225 -2.544 1.00 0.00 H new ATOM 0 HG12 ILE A 7 4.031 2.228 -0.427 1.00 0.00 H new ATOM 0 HG13 ILE A 7 3.490 0.845 -1.358 1.00 0.00 H new ATOM 0 HG21 ILE A 7 2.737 4.259 -0.336 1.00 0.00 H new ATOM 0 HG22 ILE A 7 1.008 4.044 -0.699 1.00 0.00 H new ATOM 0 HG23 ILE A 7 1.827 2.933 0.424 1.00 0.00 H new ATOM 0 HD11 ILE A 7 5.610 1.709 -2.225 1.00 0.00 H new ATOM 0 HD12 ILE A 7 4.317 1.901 -3.432 1.00 0.00 H new ATOM 0 HD13 ILE A 7 4.867 3.305 -2.487 1.00 0.00 H new ATOM 92 N HIS A 8 -1.177 2.107 -1.747 1.00 0.00 N ATOM 93 CA HIS A 8 -2.424 2.729 -2.179 1.00 0.00 C ATOM 94 C HIS A 8 -3.329 3.030 -0.988 1.00 0.00 C ATOM 95 O HIS A 8 -3.603 2.153 -0.167 1.00 0.00 O ATOM 96 CB HIS A 8 -3.154 1.825 -3.174 1.00 0.00 C ATOM 97 CG HIS A 8 -3.196 0.386 -2.761 1.00 0.00 C ATOM 98 ND1 HIS A 8 -4.368 -0.275 -2.459 1.00 0.00 N ATOM 99 CD2 HIS A 8 -2.203 -0.521 -2.604 1.00 0.00 C ATOM 100 CE1 HIS A 8 -4.094 -1.526 -2.134 1.00 0.00 C ATOM 101 NE2 HIS A 8 -2.787 -1.700 -2.215 1.00 0.00 N ATOM 0 H HIS A 8 -1.256 1.547 -0.898 1.00 0.00 H new ATOM 0 HA HIS A 8 -2.176 3.671 -2.669 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -4.174 2.188 -3.300 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -2.666 1.901 -4.146 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -1.148 -0.349 -2.757 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -4.815 -2.278 -1.850 1.00 0.00 H new ATOM 0 HE2 HIS A 8 -2.292 -2.570 -2.020 1.00 0.00 H new ATOM 110 N ILE A 9 -3.789 4.273 -0.901 1.00 0.00 N ATOM 111 CA ILE A 9 -4.665 4.689 0.188 1.00 0.00 C ATOM 112 C ILE A 9 -6.107 4.829 -0.291 1.00 0.00 C ATOM 113 O ILE A 9 -6.374 5.475 -1.305 1.00 0.00 O ATOM 114 CB ILE A 9 -4.208 6.029 0.796 1.00 0.00 C ATOM 115 CG1 ILE A 9 -2.712 5.986 1.112 1.00 0.00 C ATOM 116 CG2 ILE A 9 -5.013 6.345 2.048 1.00 0.00 C ATOM 117 CD1 ILE A 9 -1.834 6.182 -0.104 1.00 0.00 C ATOM 0 H ILE A 9 -3.570 5.010 -1.571 1.00 0.00 H new ATOM 0 HA ILE A 9 -4.610 3.914 0.952 1.00 0.00 H new ATOM 0 HB ILE A 9 -4.383 6.821 0.068 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -2.481 6.758 1.846 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -2.473 5.027 1.572 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -4.678 7.295 2.466 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -6.071 6.413 1.793 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -4.868 5.554 2.783 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -0.786 6.140 0.193 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -2.037 5.395 -0.830 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -2.045 7.153 -0.553 1.00 0.00 H new ATOM 129 N GLY A 10 -7.032 4.218 0.442 1.00 0.00 N ATOM 130 CA GLY A 10 -8.434 4.286 0.075 1.00 0.00 C ATOM 131 C GLY A 10 -9.299 4.856 1.184 1.00 0.00 C ATOM 132 O GLY A 10 -8.822 5.642 2.001 1.00 0.00 O ATOM 0 H GLY A 10 -6.835 3.677 1.284 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -8.543 4.901 -0.818 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -8.788 3.287 -0.180 1.00 0.00 H new ATOM 136 N PRO A 11 -10.587 4.472 1.236 1.00 0.00 N ATOM 137 CA PRO A 11 -11.522 4.951 2.261 1.00 0.00 C ATOM 138 C PRO A 11 -11.149 4.445 3.650 1.00 0.00 C ATOM 139 O PRO A 11 -11.894 3.682 4.267 1.00 0.00 O ATOM 140 CB PRO A 11 -12.876 4.368 1.824 1.00 0.00 C ATOM 141 CG PRO A 11 -12.680 3.916 0.416 1.00 0.00 C ATOM 142 CD PRO A 11 -11.233 3.542 0.303 1.00 0.00 C ATOM 0 HA PRO A 11 -11.523 6.038 2.336 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -13.171 3.537 2.465 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -13.665 5.117 1.889 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -13.322 3.066 0.185 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -12.935 4.708 -0.288 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -11.060 2.503 0.582 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -10.861 3.665 -0.714 1.00 0.00 H new ATOM 150 N GLY A 12 -9.984 4.861 4.132 1.00 0.00 N ATOM 151 CA GLY A 12 -9.525 4.424 5.435 1.00 0.00 C ATOM 152 C GLY A 12 -8.872 3.057 5.372 1.00 0.00 C ATOM 153 O GLY A 12 -8.807 2.343 6.372 1.00 0.00 O ATOM 0 H GLY A 12 -9.350 5.493 3.643 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -8.814 5.149 5.832 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -10.368 4.393 6.126 1.00 0.00 H new ATOM 157 N ARG A 13 -8.391 2.696 4.185 1.00 0.00 N ATOM 158 CA ARG A 13 -7.740 1.407 3.977 1.00 0.00 C ATOM 159 C ARG A 13 -6.291 1.603 3.539 1.00 0.00 C ATOM 160 O ARG A 13 -5.942 1.375 2.381 1.00 0.00 O ATOM 161 CB ARG A 13 -8.500 0.573 2.933 1.00 0.00 C ATOM 162 CG ARG A 13 -9.592 1.335 2.193 1.00 0.00 C ATOM 163 CD ARG A 13 -10.850 1.462 3.034 1.00 0.00 C ATOM 164 NE ARG A 13 -11.455 0.163 3.320 1.00 0.00 N ATOM 165 CZ ARG A 13 -12.086 -0.579 2.412 1.00 0.00 C ATOM 166 NH1 ARG A 13 -12.194 -0.159 1.159 1.00 0.00 N ATOM 167 NH2 ARG A 13 -12.610 -1.747 2.761 1.00 0.00 N ATOM 0 H ARG A 13 -8.441 3.281 3.351 1.00 0.00 H new ATOM 0 HA ARG A 13 -7.750 0.867 4.924 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -7.787 0.186 2.205 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -8.947 -0.288 3.429 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -9.229 2.328 1.928 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -9.827 0.822 1.260 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -10.609 1.963 3.971 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -11.572 2.090 2.513 1.00 0.00 H new ATOM 0 HE ARG A 13 -11.390 -0.197 4.272 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -11.792 0.738 0.885 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -12.679 -0.733 0.469 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -12.529 -2.075 3.723 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -13.094 -2.317 2.067 1.00 0.00 H new ATOM 181 N ALA A 14 -5.451 2.034 4.475 1.00 0.00 N ATOM 182 CA ALA A 14 -4.041 2.267 4.189 1.00 0.00 C ATOM 183 C ALA A 14 -3.337 0.975 3.785 1.00 0.00 C ATOM 184 O ALA A 14 -3.352 -0.009 4.524 1.00 0.00 O ATOM 185 CB ALA A 14 -3.354 2.888 5.395 1.00 0.00 C ATOM 0 H ALA A 14 -5.723 2.229 5.438 1.00 0.00 H new ATOM 0 HA ALA A 14 -3.978 2.960 3.350 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -2.301 3.057 5.167 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -3.830 3.839 5.635 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -3.437 2.215 6.248 1.00 0.00 H new ATOM 191 N PHE A 15 -2.720 0.989 2.609 1.00 0.00 N ATOM 192 CA PHE A 15 -2.006 -0.179 2.105 1.00 0.00 C ATOM 193 C PHE A 15 -0.582 0.193 1.699 1.00 0.00 C ATOM 194 O PHE A 15 -0.154 -0.079 0.578 1.00 0.00 O ATOM 195 CB PHE A 15 -2.751 -0.786 0.915 1.00 0.00 C ATOM 196 CG PHE A 15 -3.811 -1.774 1.313 1.00 0.00 C ATOM 197 CD1 PHE A 15 -3.463 -3.047 1.739 1.00 0.00 C ATOM 198 CD2 PHE A 15 -5.152 -1.430 1.263 1.00 0.00 C ATOM 199 CE1 PHE A 15 -4.435 -3.957 2.107 1.00 0.00 C ATOM 200 CE2 PHE A 15 -6.128 -2.338 1.630 1.00 0.00 C ATOM 201 CZ PHE A 15 -5.769 -3.602 2.053 1.00 0.00 C ATOM 0 H PHE A 15 -2.700 1.797 1.986 1.00 0.00 H new ATOM 0 HA PHE A 15 -1.956 -0.919 2.904 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -3.211 0.016 0.337 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -2.033 -1.279 0.260 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -2.422 -3.330 1.784 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -5.438 -0.442 0.934 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -4.152 -4.946 2.437 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -7.170 -2.059 1.586 1.00 0.00 H new ATOM 0 HZ PHE A 15 -6.530 -4.312 2.341 1.00 0.00 H new ATOM 211 N TYR A 16 0.143 0.816 2.621 1.00 0.00 N ATOM 212 CA TYR A 16 1.518 1.229 2.365 1.00 0.00 C ATOM 213 C TYR A 16 2.496 0.125 2.748 1.00 0.00 C ATOM 214 O TYR A 16 2.799 -0.070 3.927 1.00 0.00 O ATOM 215 CB TYR A 16 1.839 2.504 3.148 1.00 0.00 C ATOM 216 CG TYR A 16 2.919 3.358 2.520 1.00 0.00 C ATOM 217 CD1 TYR A 16 4.073 2.789 1.994 1.00 0.00 C ATOM 218 CD2 TYR A 16 2.784 4.740 2.458 1.00 0.00 C ATOM 219 CE1 TYR A 16 5.059 3.571 1.423 1.00 0.00 C ATOM 220 CE2 TYR A 16 3.766 5.529 1.889 1.00 0.00 C ATOM 221 CZ TYR A 16 4.900 4.940 1.374 1.00 0.00 C ATOM 222 OH TYR A 16 5.881 5.722 0.808 1.00 0.00 O ATOM 0 H TYR A 16 -0.199 1.047 3.554 1.00 0.00 H new ATOM 0 HA TYR A 16 1.622 1.427 1.298 1.00 0.00 H new ATOM 0 HB2 TYR A 16 0.930 3.098 3.243 1.00 0.00 H new ATOM 0 HB3 TYR A 16 2.148 2.230 4.157 1.00 0.00 H new ATOM 0 HD1 TYR A 16 4.201 1.717 2.032 1.00 0.00 H new ATOM 0 HD2 TYR A 16 1.897 5.205 2.861 1.00 0.00 H new ATOM 0 HE1 TYR A 16 5.949 3.113 1.017 1.00 0.00 H new ATOM 0 HE2 TYR A 16 3.645 6.601 1.848 1.00 0.00 H new ATOM 0 HH TYR A 16 5.614 6.664 0.852 1.00 0.00 H new ATOM 232 N THR A 17 2.988 -0.597 1.747 1.00 0.00 N ATOM 233 CA THR A 17 3.934 -1.682 1.979 1.00 0.00 C ATOM 234 C THR A 17 5.028 -1.686 0.916 1.00 0.00 C ATOM 235 O THR A 17 4.789 -2.061 -0.232 1.00 0.00 O ATOM 236 CB THR A 17 3.207 -3.028 1.987 1.00 0.00 C ATOM 237 OG1 THR A 17 4.130 -4.098 1.887 1.00 0.00 O ATOM 238 CG2 THR A 17 2.208 -3.176 0.860 1.00 0.00 C ATOM 0 H THR A 17 2.747 -0.450 0.767 1.00 0.00 H new ATOM 0 HA THR A 17 4.399 -1.524 2.952 1.00 0.00 H new ATOM 0 HB THR A 17 2.668 -3.059 2.934 1.00 0.00 H new ATOM 0 HG1 THR A 17 3.646 -4.950 1.895 1.00 0.00 H new ATOM 0 HG21 THR A 17 1.729 -4.153 0.925 1.00 0.00 H new ATOM 0 HG22 THR A 17 1.452 -2.395 0.939 1.00 0.00 H new ATOM 0 HG23 THR A 17 2.723 -3.087 -0.097 1.00 0.00 H new ATOM 246 N THR A 18 6.228 -1.265 1.307 1.00 0.00 N ATOM 247 CA THR A 18 7.361 -1.217 0.392 1.00 0.00 C ATOM 248 C THR A 18 8.195 -2.496 0.472 1.00 0.00 C ATOM 249 O THR A 18 9.368 -2.503 0.101 1.00 0.00 O ATOM 250 CB THR A 18 8.242 -0.006 0.705 1.00 0.00 C ATOM 251 OG1 THR A 18 8.575 0.029 2.082 1.00 0.00 O ATOM 252 CG2 THR A 18 7.590 1.315 0.356 1.00 0.00 C ATOM 0 H THR A 18 6.439 -0.952 2.254 1.00 0.00 H new ATOM 0 HA THR A 18 6.968 -1.128 -0.621 1.00 0.00 H new ATOM 0 HB THR A 18 9.131 -0.128 0.087 1.00 0.00 H new ATOM 0 HG1 THR A 18 9.140 0.809 2.262 1.00 0.00 H new ATOM 0 HG21 THR A 18 8.268 2.132 0.603 1.00 0.00 H new ATOM 0 HG22 THR A 18 7.366 1.340 -0.710 1.00 0.00 H new ATOM 0 HG23 THR A 18 6.666 1.426 0.924 1.00 0.00 H new ATOM 260 N LYS A 19 7.584 -3.574 0.956 1.00 0.00 N ATOM 261 CA LYS A 19 8.276 -4.852 1.080 1.00 0.00 C ATOM 262 C LYS A 19 7.353 -5.916 1.667 1.00 0.00 C ATOM 263 O LYS A 19 7.005 -6.866 0.934 1.00 0.00 O ATOM 264 CB LYS A 19 9.521 -4.703 1.956 1.00 0.00 C ATOM 265 CG LYS A 19 9.266 -3.955 3.255 1.00 0.00 C ATOM 266 CD LYS A 19 10.439 -3.060 3.622 1.00 0.00 C ATOM 267 CE LYS A 19 10.009 -1.922 4.533 1.00 0.00 C ATOM 268 NZ LYS A 19 10.180 -2.266 5.972 1.00 0.00 N ATOM 269 OXT LYS A 19 6.987 -5.791 2.855 1.00 0.00 O ATOM 0 H LYS A 19 6.613 -3.587 1.268 1.00 0.00 H new ATOM 0 HA LYS A 19 8.580 -5.168 0.082 1.00 0.00 H new ATOM 0 HB2 LYS A 19 9.912 -5.694 2.188 1.00 0.00 H new ATOM 0 HB3 LYS A 19 10.292 -4.180 1.391 1.00 0.00 H new ATOM 0 HG2 LYS A 19 8.363 -3.352 3.158 1.00 0.00 H new ATOM 0 HG3 LYS A 19 9.087 -4.670 4.058 1.00 0.00 H new ATOM 0 HD2 LYS A 19 11.209 -3.652 4.117 1.00 0.00 H new ATOM 0 HD3 LYS A 19 10.885 -2.652 2.715 1.00 0.00 H new ATOM 0 HE2 LYS A 19 10.593 -1.031 4.301 1.00 0.00 H new ATOM 0 HE3 LYS A 19 8.964 -1.678 4.340 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 9.875 -1.464 6.559 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 9.603 -3.101 6.200 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 11.181 -2.474 6.163 1.00 0.00 H new TER 283 LYS A 19