USER MOD reduce.3.24.130724 H: found=0, std=0, add=144, rem=0, adj=4 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 Set 1.1: A 16 TYR OH : rot 165:sc= 0.227 USER MOD Set 1.2: A 18 THR OG1 : rot -139:sc= 2.23 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 HIS : no HE2:sc= -4.1 K(o=-4.1,f=-7.2!) USER MOD Single : A 17 THR OG1 : rot 51:sc= 1.3 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 4 9.288 -5.596 -5.604 1.00 0.00 N ATOM 2 CA ARG A 4 7.833 -5.896 -5.639 1.00 0.00 C ATOM 3 C ARG A 4 7.114 -5.277 -4.445 1.00 0.00 C ATOM 4 O ARG A 4 7.383 -5.626 -3.297 1.00 0.00 O ATOM 5 CB ARG A 4 7.648 -7.414 -5.638 1.00 0.00 C ATOM 6 CG ARG A 4 7.446 -8.003 -7.025 1.00 0.00 C ATOM 7 CD ARG A 4 8.774 -8.302 -7.701 1.00 0.00 C ATOM 8 NE ARG A 4 9.623 -9.166 -6.883 1.00 0.00 N ATOM 9 CZ ARG A 4 9.396 -10.465 -6.696 1.00 0.00 C ATOM 10 NH1 ARG A 4 8.349 -11.051 -7.264 1.00 0.00 N ATOM 11 NH2 ARG A 4 10.218 -11.178 -5.938 1.00 0.00 N ATOM 0 HA ARG A 4 7.400 -5.465 -6.542 1.00 0.00 H new ATOM 0 HB2 ARG A 4 8.521 -7.878 -5.179 1.00 0.00 H new ATOM 0 HB3 ARG A 4 6.789 -7.667 -5.016 1.00 0.00 H new ATOM 0 HG2 ARG A 4 6.860 -8.919 -6.951 1.00 0.00 H new ATOM 0 HG3 ARG A 4 6.873 -7.307 -7.637 1.00 0.00 H new ATOM 0 HD2 ARG A 4 8.591 -8.780 -8.664 1.00 0.00 H new ATOM 0 HD3 ARG A 4 9.296 -7.367 -7.903 1.00 0.00 H new ATOM 0 HE ARG A 4 10.436 -8.750 -6.429 1.00 0.00 H new ATOM 0 HH11 ARG A 4 7.714 -10.506 -7.847 1.00 0.00 H new ATOM 0 HH12 ARG A 4 8.180 -12.046 -7.117 1.00 0.00 H new ATOM 0 HH21 ARG A 4 11.023 -10.732 -5.499 1.00 0.00 H new ATOM 0 HH22 ARG A 4 10.045 -12.173 -5.794 1.00 0.00 H new ATOM 27 N LYS A 5 6.195 -4.358 -4.726 1.00 0.00 N ATOM 28 CA LYS A 5 5.435 -3.692 -3.675 1.00 0.00 C ATOM 29 C LYS A 5 4.149 -3.096 -4.231 1.00 0.00 C ATOM 30 O LYS A 5 3.933 -3.077 -5.443 1.00 0.00 O ATOM 31 CB LYS A 5 6.287 -2.601 -3.010 1.00 0.00 C ATOM 32 CG LYS A 5 5.949 -1.178 -3.453 1.00 0.00 C ATOM 33 CD LYS A 5 6.818 -0.134 -2.762 1.00 0.00 C ATOM 34 CE LYS A 5 8.286 -0.522 -2.762 1.00 0.00 C ATOM 35 NZ LYS A 5 9.170 0.642 -3.045 1.00 0.00 N ATOM 0 H LYS A 5 5.959 -4.058 -5.672 1.00 0.00 H new ATOM 0 HA LYS A 5 5.169 -4.435 -2.923 1.00 0.00 H new ATOM 0 HB2 LYS A 5 6.165 -2.671 -1.929 1.00 0.00 H new ATOM 0 HB3 LYS A 5 7.338 -2.796 -3.226 1.00 0.00 H new ATOM 0 HG2 LYS A 5 6.076 -1.096 -4.532 1.00 0.00 H new ATOM 0 HG3 LYS A 5 4.900 -0.973 -3.239 1.00 0.00 H new ATOM 0 HD2 LYS A 5 6.697 0.827 -3.263 1.00 0.00 H new ATOM 0 HD3 LYS A 5 6.478 -0.003 -1.735 1.00 0.00 H new ATOM 0 HE2 LYS A 5 8.548 -0.950 -1.794 1.00 0.00 H new ATOM 0 HE3 LYS A 5 8.456 -1.297 -3.509 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 10.163 0.334 -3.036 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 8.938 1.035 -3.980 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 9.027 1.371 -2.318 1.00 0.00 H new ATOM 49 N ARG A 6 3.306 -2.597 -3.337 1.00 0.00 N ATOM 50 CA ARG A 6 2.049 -1.985 -3.738 1.00 0.00 C ATOM 51 C ARG A 6 1.480 -1.129 -2.611 1.00 0.00 C ATOM 52 O ARG A 6 1.201 -1.625 -1.520 1.00 0.00 O ATOM 53 CB ARG A 6 1.040 -3.057 -4.153 1.00 0.00 C ATOM 54 CG ARG A 6 1.179 -3.490 -5.604 1.00 0.00 C ATOM 55 CD ARG A 6 -0.166 -3.519 -6.313 1.00 0.00 C ATOM 56 NE ARG A 6 -0.056 -3.114 -7.713 1.00 0.00 N ATOM 57 CZ ARG A 6 0.298 -1.892 -8.106 1.00 0.00 C ATOM 58 NH1 ARG A 6 0.581 -0.955 -7.208 1.00 0.00 N ATOM 59 NH2 ARG A 6 0.369 -1.606 -9.399 1.00 0.00 N ATOM 0 H ARG A 6 3.471 -2.605 -2.330 1.00 0.00 H new ATOM 0 HA ARG A 6 2.243 -1.339 -4.594 1.00 0.00 H new ATOM 0 HB2 ARG A 6 1.161 -3.928 -3.509 1.00 0.00 H new ATOM 0 HB3 ARG A 6 0.031 -2.678 -3.990 1.00 0.00 H new ATOM 0 HG2 ARG A 6 1.850 -2.807 -6.125 1.00 0.00 H new ATOM 0 HG3 ARG A 6 1.634 -4.479 -5.647 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -0.583 -4.525 -6.258 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -0.862 -2.857 -5.798 1.00 0.00 H new ATOM 0 HE ARG A 6 -0.263 -3.808 -8.431 1.00 0.00 H new ATOM 0 HH11 ARG A 6 0.528 -1.170 -6.212 1.00 0.00 H new ATOM 0 HH12 ARG A 6 0.852 -0.020 -7.514 1.00 0.00 H new ATOM 0 HH21 ARG A 6 0.152 -2.322 -10.092 1.00 0.00 H new ATOM 0 HH22 ARG A 6 0.640 -0.670 -9.700 1.00 0.00 H new ATOM 73 N ILE A 7 1.319 0.162 -2.883 1.00 0.00 N ATOM 74 CA ILE A 7 0.794 1.094 -1.893 1.00 0.00 C ATOM 75 C ILE A 7 -0.551 1.668 -2.331 1.00 0.00 C ATOM 76 O ILE A 7 -0.697 2.142 -3.457 1.00 0.00 O ATOM 77 CB ILE A 7 1.780 2.252 -1.642 1.00 0.00 C ATOM 78 CG1 ILE A 7 3.195 1.711 -1.420 1.00 0.00 C ATOM 79 CG2 ILE A 7 1.330 3.085 -0.453 1.00 0.00 C ATOM 80 CD1 ILE A 7 4.248 2.427 -2.237 1.00 0.00 C ATOM 0 H ILE A 7 1.545 0.587 -3.782 1.00 0.00 H new ATOM 0 HA ILE A 7 0.657 0.533 -0.969 1.00 0.00 H new ATOM 0 HB ILE A 7 1.793 2.893 -2.523 1.00 0.00 H new ATOM 0 HG12 ILE A 7 3.446 1.796 -0.363 1.00 0.00 H new ATOM 0 HG13 ILE A 7 3.213 0.650 -1.668 1.00 0.00 H new ATOM 0 HG21 ILE A 7 2.037 3.898 -0.290 1.00 0.00 H new ATOM 0 HG22 ILE A 7 0.341 3.499 -0.652 1.00 0.00 H new ATOM 0 HG23 ILE A 7 1.288 2.457 0.437 1.00 0.00 H new ATOM 0 HD11 ILE A 7 5.226 1.993 -2.031 1.00 0.00 H new ATOM 0 HD12 ILE A 7 4.020 2.321 -3.298 1.00 0.00 H new ATOM 0 HD13 ILE A 7 4.257 3.484 -1.972 1.00 0.00 H new ATOM 92 N HIS A 8 -1.530 1.625 -1.431 1.00 0.00 N ATOM 93 CA HIS A 8 -2.864 2.144 -1.726 1.00 0.00 C ATOM 94 C HIS A 8 -3.500 2.749 -0.478 1.00 0.00 C ATOM 95 O HIS A 8 -3.560 2.110 0.572 1.00 0.00 O ATOM 96 CB HIS A 8 -3.768 1.036 -2.277 1.00 0.00 C ATOM 97 CG HIS A 8 -3.049 0.020 -3.111 1.00 0.00 C ATOM 98 ND1 HIS A 8 -2.457 0.319 -4.319 1.00 0.00 N ATOM 99 CD2 HIS A 8 -2.835 -1.302 -2.905 1.00 0.00 C ATOM 100 CE1 HIS A 8 -1.910 -0.774 -4.821 1.00 0.00 C ATOM 101 NE2 HIS A 8 -2.125 -1.772 -3.982 1.00 0.00 N ATOM 0 H HIS A 8 -1.426 1.237 -0.493 1.00 0.00 H new ATOM 0 HA HIS A 8 -2.757 2.923 -2.481 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -4.253 0.529 -1.443 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -4.557 1.490 -2.876 1.00 0.00 H new ATOM 0 HD1 HIS A 8 -2.443 1.240 -4.757 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -3.162 -1.879 -2.052 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -1.377 -0.840 -5.758 1.00 0.00 H new ATOM 110 N ILE A 9 -3.976 3.985 -0.601 1.00 0.00 N ATOM 111 CA ILE A 9 -4.611 4.672 0.517 1.00 0.00 C ATOM 112 C ILE A 9 -5.925 5.319 0.090 1.00 0.00 C ATOM 113 O ILE A 9 -5.932 6.363 -0.563 1.00 0.00 O ATOM 114 CB ILE A 9 -3.687 5.755 1.111 1.00 0.00 C ATOM 115 CG1 ILE A 9 -2.325 5.156 1.464 1.00 0.00 C ATOM 116 CG2 ILE A 9 -4.327 6.388 2.339 1.00 0.00 C ATOM 117 CD1 ILE A 9 -1.435 4.933 0.263 1.00 0.00 C ATOM 0 H ILE A 9 -3.934 4.530 -1.462 1.00 0.00 H new ATOM 0 HA ILE A 9 -4.810 3.918 1.279 1.00 0.00 H new ATOM 0 HB ILE A 9 -3.539 6.533 0.362 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -1.817 5.818 2.165 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -2.477 4.205 1.976 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -3.661 7.150 2.745 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -5.275 6.847 2.059 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -4.503 5.621 3.093 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -0.486 4.506 0.588 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -1.923 4.247 -0.429 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -1.253 5.884 -0.237 1.00 0.00 H new ATOM 129 N GLY A 10 -7.035 4.694 0.468 1.00 0.00 N ATOM 130 CA GLY A 10 -8.341 5.223 0.121 1.00 0.00 C ATOM 131 C GLY A 10 -9.058 5.813 1.322 1.00 0.00 C ATOM 132 O GLY A 10 -8.423 6.407 2.192 1.00 0.00 O ATOM 0 H GLY A 10 -7.053 3.830 1.009 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -8.229 5.990 -0.646 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -8.950 4.428 -0.310 1.00 0.00 H new ATOM 136 N PRO A 11 -10.392 5.663 1.401 1.00 0.00 N ATOM 137 CA PRO A 11 -11.174 6.191 2.521 1.00 0.00 C ATOM 138 C PRO A 11 -10.960 5.382 3.793 1.00 0.00 C ATOM 139 O PRO A 11 -11.882 4.742 4.300 1.00 0.00 O ATOM 140 CB PRO A 11 -12.617 6.067 2.034 1.00 0.00 C ATOM 141 CG PRO A 11 -12.597 4.943 1.056 1.00 0.00 C ATOM 142 CD PRO A 11 -11.236 4.964 0.414 1.00 0.00 C ATOM 0 HA PRO A 11 -10.891 7.211 2.781 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -13.296 5.859 2.861 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -12.957 6.991 1.567 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -12.777 3.991 1.555 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -13.381 5.064 0.309 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -10.871 3.956 0.218 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -11.252 5.489 -0.541 1.00 0.00 H new ATOM 150 N GLY A 12 -9.730 5.400 4.294 1.00 0.00 N ATOM 151 CA GLY A 12 -9.405 4.651 5.491 1.00 0.00 C ATOM 152 C GLY A 12 -8.917 3.253 5.166 1.00 0.00 C ATOM 153 O GLY A 12 -8.991 2.351 6.001 1.00 0.00 O ATOM 0 H GLY A 12 -8.951 5.921 3.891 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -8.638 5.182 6.055 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -10.285 4.589 6.131 1.00 0.00 H new ATOM 157 N ARG A 13 -8.421 3.076 3.944 1.00 0.00 N ATOM 158 CA ARG A 13 -7.919 1.781 3.496 1.00 0.00 C ATOM 159 C ARG A 13 -6.399 1.809 3.365 1.00 0.00 C ATOM 160 O ARG A 13 -5.864 2.010 2.275 1.00 0.00 O ATOM 161 CB ARG A 13 -8.556 1.385 2.154 1.00 0.00 C ATOM 162 CG ARG A 13 -9.647 2.333 1.673 1.00 0.00 C ATOM 163 CD ARG A 13 -10.842 2.335 2.611 1.00 0.00 C ATOM 164 NE ARG A 13 -11.853 1.356 2.213 1.00 0.00 N ATOM 165 CZ ARG A 13 -11.877 0.093 2.637 1.00 0.00 C ATOM 166 NH1 ARG A 13 -10.947 -0.356 3.471 1.00 0.00 N ATOM 167 NH2 ARG A 13 -12.837 -0.723 2.225 1.00 0.00 N ATOM 0 H ARG A 13 -8.356 3.816 3.245 1.00 0.00 H new ATOM 0 HA ARG A 13 -8.192 1.037 4.244 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -7.775 1.334 1.395 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -8.976 0.383 2.246 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -9.244 3.343 1.595 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -9.969 2.040 0.674 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -10.507 2.118 3.625 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -11.288 3.330 2.628 1.00 0.00 H new ATOM 0 HE ARG A 13 -12.585 1.659 1.571 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -10.206 0.267 3.792 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -10.973 -1.324 3.791 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -13.555 -0.384 1.585 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -12.858 -1.690 2.548 1.00 0.00 H new ATOM 181 N ALA A 14 -5.709 1.611 4.484 1.00 0.00 N ATOM 182 CA ALA A 14 -4.250 1.619 4.491 1.00 0.00 C ATOM 183 C ALA A 14 -3.686 0.336 3.891 1.00 0.00 C ATOM 184 O ALA A 14 -3.815 -0.742 4.470 1.00 0.00 O ATOM 185 CB ALA A 14 -3.730 1.812 5.908 1.00 0.00 C ATOM 0 H ALA A 14 -6.135 1.443 5.395 1.00 0.00 H new ATOM 0 HA ALA A 14 -3.916 2.453 3.874 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -2.640 1.816 5.898 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -4.093 2.761 6.303 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -4.084 0.997 6.540 1.00 0.00 H new ATOM 191 N PHE A 15 -3.057 0.464 2.727 1.00 0.00 N ATOM 192 CA PHE A 15 -2.467 -0.682 2.045 1.00 0.00 C ATOM 193 C PHE A 15 -1.026 -0.383 1.644 1.00 0.00 C ATOM 194 O PHE A 15 -0.654 -0.503 0.477 1.00 0.00 O ATOM 195 CB PHE A 15 -3.292 -1.047 0.810 1.00 0.00 C ATOM 196 CG PHE A 15 -4.537 -1.825 1.130 1.00 0.00 C ATOM 197 CD1 PHE A 15 -4.457 -3.147 1.537 1.00 0.00 C ATOM 198 CD2 PHE A 15 -5.786 -1.235 1.024 1.00 0.00 C ATOM 199 CE1 PHE A 15 -5.600 -3.865 1.832 1.00 0.00 C ATOM 200 CE2 PHE A 15 -6.932 -1.947 1.318 1.00 0.00 C ATOM 201 CZ PHE A 15 -6.839 -3.265 1.723 1.00 0.00 C ATOM 0 H PHE A 15 -2.943 1.351 2.236 1.00 0.00 H new ATOM 0 HA PHE A 15 -2.468 -1.529 2.732 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -3.569 -0.133 0.285 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -2.673 -1.631 0.129 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -3.491 -3.621 1.625 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -5.864 -0.205 0.707 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -5.524 -4.895 2.148 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -7.899 -1.475 1.232 1.00 0.00 H new ATOM 0 HZ PHE A 15 -7.733 -3.825 1.954 1.00 0.00 H new ATOM 211 N TYR A 16 -0.221 0.014 2.624 1.00 0.00 N ATOM 212 CA TYR A 16 1.181 0.339 2.383 1.00 0.00 C ATOM 213 C TYR A 16 2.064 -0.893 2.545 1.00 0.00 C ATOM 214 O TYR A 16 2.485 -1.227 3.652 1.00 0.00 O ATOM 215 CB TYR A 16 1.631 1.440 3.345 1.00 0.00 C ATOM 216 CG TYR A 16 3.056 1.898 3.133 1.00 0.00 C ATOM 217 CD1 TYR A 16 3.349 2.926 2.249 1.00 0.00 C ATOM 218 CD2 TYR A 16 4.107 1.304 3.821 1.00 0.00 C ATOM 219 CE1 TYR A 16 4.650 3.352 2.054 1.00 0.00 C ATOM 220 CE2 TYR A 16 5.411 1.724 3.633 1.00 0.00 C ATOM 221 CZ TYR A 16 5.676 2.748 2.749 1.00 0.00 C ATOM 222 OH TYR A 16 6.972 3.170 2.559 1.00 0.00 O ATOM 0 H TYR A 16 -0.516 0.119 3.595 1.00 0.00 H new ATOM 0 HA TYR A 16 1.281 0.694 1.357 1.00 0.00 H new ATOM 0 HB2 TYR A 16 0.965 2.296 3.238 1.00 0.00 H new ATOM 0 HB3 TYR A 16 1.524 1.080 4.368 1.00 0.00 H new ATOM 0 HD1 TYR A 16 2.547 3.402 1.704 1.00 0.00 H new ATOM 0 HD2 TYR A 16 3.902 0.501 4.514 1.00 0.00 H new ATOM 0 HE1 TYR A 16 4.861 4.153 1.361 1.00 0.00 H new ATOM 0 HE2 TYR A 16 6.217 1.253 4.176 1.00 0.00 H new ATOM 0 HH TYR A 16 7.538 2.823 3.280 1.00 0.00 H new ATOM 232 N THR A 17 2.340 -1.568 1.432 1.00 0.00 N ATOM 233 CA THR A 17 3.173 -2.766 1.450 1.00 0.00 C ATOM 234 C THR A 17 4.454 -2.552 0.649 1.00 0.00 C ATOM 235 O THR A 17 4.647 -3.152 -0.409 1.00 0.00 O ATOM 236 CB THR A 17 2.397 -3.962 0.895 1.00 0.00 C ATOM 237 OG1 THR A 17 1.335 -3.529 0.063 1.00 0.00 O ATOM 238 CG2 THR A 17 1.803 -4.843 1.973 1.00 0.00 C ATOM 0 H THR A 17 1.999 -1.306 0.507 1.00 0.00 H new ATOM 0 HA THR A 17 3.447 -2.972 2.485 1.00 0.00 H new ATOM 0 HB THR A 17 3.128 -4.544 0.333 1.00 0.00 H new ATOM 0 HG1 THR A 17 1.679 -2.900 -0.605 1.00 0.00 H new ATOM 0 HG21 THR A 17 1.266 -5.672 1.511 1.00 0.00 H new ATOM 0 HG22 THR A 17 2.601 -5.234 2.604 1.00 0.00 H new ATOM 0 HG23 THR A 17 1.113 -4.258 2.582 1.00 0.00 H new ATOM 246 N THR A 18 5.325 -1.689 1.163 1.00 0.00 N ATOM 247 CA THR A 18 6.591 -1.385 0.509 1.00 0.00 C ATOM 248 C THR A 18 7.721 -2.230 1.090 1.00 0.00 C ATOM 249 O THR A 18 7.814 -2.409 2.304 1.00 0.00 O ATOM 250 CB THR A 18 6.918 0.100 0.665 1.00 0.00 C ATOM 251 OG1 THR A 18 7.373 0.379 1.976 1.00 0.00 O ATOM 252 CG2 THR A 18 5.733 1.001 0.388 1.00 0.00 C ATOM 0 H THR A 18 5.174 -1.185 2.037 1.00 0.00 H new ATOM 0 HA THR A 18 6.494 -1.623 -0.550 1.00 0.00 H new ATOM 0 HB THR A 18 7.694 0.306 -0.072 1.00 0.00 H new ATOM 0 HG1 THR A 18 6.977 1.220 2.288 1.00 0.00 H new ATOM 0 HG21 THR A 18 6.030 2.042 0.516 1.00 0.00 H new ATOM 0 HG22 THR A 18 5.388 0.845 -0.634 1.00 0.00 H new ATOM 0 HG23 THR A 18 4.927 0.766 1.083 1.00 0.00 H new ATOM 260 N LYS A 19 8.578 -2.747 0.214 1.00 0.00 N ATOM 261 CA LYS A 19 9.703 -3.573 0.641 1.00 0.00 C ATOM 262 C LYS A 19 10.599 -2.814 1.615 1.00 0.00 C ATOM 263 O LYS A 19 10.318 -1.625 1.872 1.00 0.00 O ATOM 264 CB LYS A 19 10.519 -4.025 -0.572 1.00 0.00 C ATOM 265 CG LYS A 19 10.954 -2.880 -1.473 1.00 0.00 C ATOM 266 CD LYS A 19 12.467 -2.831 -1.627 1.00 0.00 C ATOM 267 CE LYS A 19 12.960 -1.408 -1.838 1.00 0.00 C ATOM 268 NZ LYS A 19 13.223 -1.120 -3.275 1.00 0.00 N ATOM 269 OXT LYS A 19 11.573 -3.415 2.113 1.00 0.00 O ATOM 0 H LYS A 19 8.515 -2.609 -0.795 1.00 0.00 H new ATOM 0 HA LYS A 19 9.304 -4.450 1.151 1.00 0.00 H new ATOM 0 HB2 LYS A 19 11.403 -4.560 -0.226 1.00 0.00 H new ATOM 0 HB3 LYS A 19 9.927 -4.731 -1.155 1.00 0.00 H new ATOM 0 HG2 LYS A 19 10.492 -2.992 -2.454 1.00 0.00 H new ATOM 0 HG3 LYS A 19 10.599 -1.936 -1.059 1.00 0.00 H new ATOM 0 HD2 LYS A 19 12.938 -3.252 -0.739 1.00 0.00 H new ATOM 0 HD3 LYS A 19 12.768 -3.450 -2.472 1.00 0.00 H new ATOM 0 HE2 LYS A 19 12.218 -0.706 -1.457 1.00 0.00 H new ATOM 0 HE3 LYS A 19 13.873 -1.251 -1.263 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 13.557 -0.141 -3.377 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 13.949 -1.773 -3.633 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 12.346 -1.245 -3.820 1.00 0.00 H new TER 283 LYS A 19