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 172:sc= -0.778 USER MOD Set 1.2: A 18 THR OG1 : rot -127:sc= 1.93 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 HIS : no HD1:sc= -1.66 K(o=-1.7,f=-2.8!) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ -166:sc=-0.00367 (180deg=-0.209) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 4 7.936 -4.337 -7.797 1.00 0.00 N ATOM 2 CA ARG A 4 6.500 -3.997 -7.981 1.00 0.00 C ATOM 3 C ARG A 4 5.776 -3.910 -6.641 1.00 0.00 C ATOM 4 O ARG A 4 4.751 -4.559 -6.432 1.00 0.00 O ATOM 5 CB ARG A 4 5.854 -5.068 -8.864 1.00 0.00 C ATOM 6 CG ARG A 4 6.186 -6.491 -8.439 1.00 0.00 C ATOM 7 CD ARG A 4 7.212 -7.126 -9.364 1.00 0.00 C ATOM 8 NE ARG A 4 6.604 -8.096 -10.273 1.00 0.00 N ATOM 9 CZ ARG A 4 7.175 -8.517 -11.399 1.00 0.00 C ATOM 10 NH1 ARG A 4 8.368 -8.059 -11.759 1.00 0.00 N ATOM 11 NH2 ARG A 4 6.553 -9.399 -12.168 1.00 0.00 N ATOM 0 HA ARG A 4 6.423 -3.020 -8.458 1.00 0.00 H new ATOM 0 HB2 ARG A 4 4.772 -4.936 -8.848 1.00 0.00 H new ATOM 0 HB3 ARG A 4 6.178 -4.921 -9.894 1.00 0.00 H new ATOM 0 HG2 ARG A 4 6.569 -6.487 -7.418 1.00 0.00 H new ATOM 0 HG3 ARG A 4 5.277 -7.092 -8.436 1.00 0.00 H new ATOM 0 HD2 ARG A 4 7.708 -6.348 -9.944 1.00 0.00 H new ATOM 0 HD3 ARG A 4 7.981 -7.619 -8.769 1.00 0.00 H new ATOM 0 HE ARG A 4 5.688 -8.473 -10.030 1.00 0.00 H new ATOM 0 HH11 ARG A 4 8.852 -7.380 -11.171 1.00 0.00 H new ATOM 0 HH12 ARG A 4 8.800 -8.386 -12.623 1.00 0.00 H new ATOM 0 HH21 ARG A 4 5.636 -9.755 -11.897 1.00 0.00 H new ATOM 0 HH22 ARG A 4 6.991 -9.722 -13.031 1.00 0.00 H new ATOM 27 N LYS A 5 6.318 -3.102 -5.733 1.00 0.00 N ATOM 28 CA LYS A 5 5.731 -2.925 -4.411 1.00 0.00 C ATOM 29 C LYS A 5 4.247 -2.619 -4.501 1.00 0.00 C ATOM 30 O LYS A 5 3.711 -2.416 -5.590 1.00 0.00 O ATOM 31 CB LYS A 5 6.458 -1.800 -3.669 1.00 0.00 C ATOM 32 CG LYS A 5 7.082 -2.219 -2.348 1.00 0.00 C ATOM 33 CD LYS A 5 7.567 -3.661 -2.369 1.00 0.00 C ATOM 34 CE LYS A 5 6.658 -4.572 -1.559 1.00 0.00 C ATOM 35 NZ LYS A 5 6.579 -5.940 -2.142 1.00 0.00 N ATOM 0 H LYS A 5 7.166 -2.558 -5.891 1.00 0.00 H new ATOM 0 HA LYS A 5 5.846 -3.858 -3.859 1.00 0.00 H new ATOM 0 HB2 LYS A 5 7.240 -1.401 -4.315 1.00 0.00 H new ATOM 0 HB3 LYS A 5 5.753 -0.989 -3.483 1.00 0.00 H new ATOM 0 HG2 LYS A 5 7.919 -1.560 -2.119 1.00 0.00 H new ATOM 0 HG3 LYS A 5 6.352 -2.095 -1.548 1.00 0.00 H new ATOM 0 HD2 LYS A 5 7.612 -4.015 -3.399 1.00 0.00 H new ATOM 0 HD3 LYS A 5 8.580 -3.710 -1.970 1.00 0.00 H new ATOM 0 HE2 LYS A 5 7.026 -4.635 -0.535 1.00 0.00 H new ATOM 0 HE3 LYS A 5 5.659 -4.139 -1.512 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 5.950 -6.529 -1.560 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 6.204 -5.884 -3.110 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 7.529 -6.364 -2.163 1.00 0.00 H new ATOM 49 N ARG A 6 3.582 -2.588 -3.350 1.00 0.00 N ATOM 50 CA ARG A 6 2.157 -2.308 -3.328 1.00 0.00 C ATOM 51 C ARG A 6 1.830 -1.161 -2.378 1.00 0.00 C ATOM 52 O ARG A 6 1.911 -1.306 -1.160 1.00 0.00 O ATOM 53 CB ARG A 6 1.354 -3.555 -2.939 1.00 0.00 C ATOM 54 CG ARG A 6 2.051 -4.868 -3.265 1.00 0.00 C ATOM 55 CD ARG A 6 1.070 -5.903 -3.790 1.00 0.00 C ATOM 56 NE ARG A 6 0.159 -6.372 -2.749 1.00 0.00 N ATOM 57 CZ ARG A 6 0.482 -7.285 -1.837 1.00 0.00 C ATOM 58 NH1 ARG A 6 1.694 -7.827 -1.831 1.00 0.00 N ATOM 59 NH2 ARG A 6 -0.408 -7.657 -0.926 1.00 0.00 N ATOM 0 H ARG A 6 4.002 -2.751 -2.435 1.00 0.00 H new ATOM 0 HA ARG A 6 1.872 -2.011 -4.337 1.00 0.00 H new ATOM 0 HB2 ARG A 6 1.147 -3.522 -1.869 1.00 0.00 H new ATOM 0 HB3 ARG A 6 0.392 -3.529 -3.451 1.00 0.00 H new ATOM 0 HG2 ARG A 6 2.830 -4.693 -4.008 1.00 0.00 H new ATOM 0 HG3 ARG A 6 2.543 -5.252 -2.371 1.00 0.00 H new ATOM 0 HD2 ARG A 6 0.494 -5.473 -4.609 1.00 0.00 H new ATOM 0 HD3 ARG A 6 1.621 -6.750 -4.198 1.00 0.00 H new ATOM 0 HE ARG A 6 -0.781 -5.976 -2.720 1.00 0.00 H new ATOM 0 HH11 ARG A 6 2.383 -7.544 -2.528 1.00 0.00 H new ATOM 0 HH12 ARG A 6 1.936 -8.527 -1.129 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -1.340 -7.243 -0.925 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -0.160 -8.357 -0.227 1.00 0.00 H new ATOM 73 N ILE A 7 1.453 -0.021 -2.950 1.00 0.00 N ATOM 74 CA ILE A 7 1.104 1.153 -2.161 1.00 0.00 C ATOM 75 C ILE A 7 -0.156 1.816 -2.709 1.00 0.00 C ATOM 76 O ILE A 7 -0.147 2.375 -3.806 1.00 0.00 O ATOM 77 CB ILE A 7 2.251 2.183 -2.143 1.00 0.00 C ATOM 78 CG1 ILE A 7 3.560 1.515 -1.719 1.00 0.00 C ATOM 79 CG2 ILE A 7 1.914 3.338 -1.210 1.00 0.00 C ATOM 80 CD1 ILE A 7 4.795 2.287 -2.133 1.00 0.00 C ATOM 0 H ILE A 7 1.382 0.113 -3.959 1.00 0.00 H new ATOM 0 HA ILE A 7 0.923 0.813 -1.141 1.00 0.00 H new ATOM 0 HB ILE A 7 2.377 2.580 -3.150 1.00 0.00 H new ATOM 0 HG12 ILE A 7 3.563 1.395 -0.636 1.00 0.00 H new ATOM 0 HG13 ILE A 7 3.605 0.515 -2.151 1.00 0.00 H new ATOM 0 HG21 ILE A 7 2.734 4.056 -1.209 1.00 0.00 H new ATOM 0 HG22 ILE A 7 1.003 3.828 -1.552 1.00 0.00 H new ATOM 0 HG23 ILE A 7 1.764 2.958 -0.200 1.00 0.00 H new ATOM 0 HD11 ILE A 7 5.686 1.755 -1.799 1.00 0.00 H new ATOM 0 HD12 ILE A 7 4.816 2.385 -3.218 1.00 0.00 H new ATOM 0 HD13 ILE A 7 4.774 3.278 -1.680 1.00 0.00 H new ATOM 92 N HIS A 8 -1.238 1.747 -1.942 1.00 0.00 N ATOM 93 CA HIS A 8 -2.507 2.337 -2.353 1.00 0.00 C ATOM 94 C HIS A 8 -3.318 2.783 -1.142 1.00 0.00 C ATOM 95 O HIS A 8 -3.540 2.008 -0.211 1.00 0.00 O ATOM 96 CB HIS A 8 -3.315 1.333 -3.180 1.00 0.00 C ATOM 97 CG HIS A 8 -2.496 0.591 -4.190 1.00 0.00 C ATOM 98 ND1 HIS A 8 -1.984 1.182 -5.326 1.00 0.00 N ATOM 99 CD2 HIS A 8 -2.100 -0.704 -4.231 1.00 0.00 C ATOM 100 CE1 HIS A 8 -1.309 0.284 -6.022 1.00 0.00 C ATOM 101 NE2 HIS A 8 -1.365 -0.868 -5.378 1.00 0.00 N ATOM 0 H HIS A 8 -1.262 1.288 -1.031 1.00 0.00 H new ATOM 0 HA HIS A 8 -2.291 3.213 -2.965 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -3.784 0.615 -2.507 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -4.118 1.861 -3.693 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -2.322 -1.465 -3.498 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -0.799 0.462 -6.957 1.00 0.00 H new ATOM 0 HE2 HIS A 8 -0.932 -1.739 -5.684 1.00 0.00 H new ATOM 110 N ILE A 9 -3.762 4.035 -1.159 1.00 0.00 N ATOM 111 CA ILE A 9 -4.552 4.577 -0.059 1.00 0.00 C ATOM 112 C ILE A 9 -6.034 4.605 -0.414 1.00 0.00 C ATOM 113 O ILE A 9 -6.414 5.024 -1.509 1.00 0.00 O ATOM 114 CB ILE A 9 -4.100 6.003 0.325 1.00 0.00 C ATOM 115 CG1 ILE A 9 -2.591 6.165 0.123 1.00 0.00 C ATOM 116 CG2 ILE A 9 -4.479 6.303 1.766 1.00 0.00 C ATOM 117 CD1 ILE A 9 -1.766 5.161 0.899 1.00 0.00 C ATOM 0 H ILE A 9 -3.589 4.692 -1.920 1.00 0.00 H new ATOM 0 HA ILE A 9 -4.392 3.918 0.794 1.00 0.00 H new ATOM 0 HB ILE A 9 -4.609 6.714 -0.326 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -2.362 6.068 -0.938 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -2.299 7.172 0.422 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -4.155 7.311 2.025 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -5.560 6.228 1.881 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -3.994 5.585 2.427 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -0.707 5.335 0.708 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -1.966 5.272 1.965 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -2.030 4.152 0.584 1.00 0.00 H new ATOM 129 N GLY A 10 -6.869 4.153 0.516 1.00 0.00 N ATOM 130 CA GLY A 10 -8.302 4.130 0.280 1.00 0.00 C ATOM 131 C GLY A 10 -9.075 4.944 1.301 1.00 0.00 C ATOM 132 O GLY A 10 -8.512 5.825 1.951 1.00 0.00 O ATOM 0 H GLY A 10 -6.580 3.802 1.429 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -8.508 4.516 -0.718 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -8.654 3.098 0.302 1.00 0.00 H new ATOM 136 N PRO A 11 -10.380 4.668 1.462 1.00 0.00 N ATOM 137 CA PRO A 11 -11.237 5.383 2.418 1.00 0.00 C ATOM 138 C PRO A 11 -10.846 5.088 3.861 1.00 0.00 C ATOM 139 O PRO A 11 -11.626 4.518 4.624 1.00 0.00 O ATOM 140 CB PRO A 11 -12.646 4.841 2.124 1.00 0.00 C ATOM 141 CG PRO A 11 -12.538 4.137 0.812 1.00 0.00 C ATOM 142 CD PRO A 11 -11.127 3.638 0.730 1.00 0.00 C ATOM 0 HA PRO A 11 -11.157 6.464 2.308 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -12.976 4.160 2.909 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -13.375 5.650 2.076 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -13.248 3.312 0.751 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -12.762 4.812 -0.014 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -11.017 2.655 1.188 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -10.788 3.548 -0.302 1.00 0.00 H new ATOM 150 N GLY A 12 -9.628 5.468 4.226 1.00 0.00 N ATOM 151 CA GLY A 12 -9.147 5.218 5.570 1.00 0.00 C ATOM 152 C GLY A 12 -8.569 3.822 5.707 1.00 0.00 C ATOM 153 O GLY A 12 -8.411 3.312 6.816 1.00 0.00 O ATOM 0 H GLY A 12 -8.965 5.945 3.615 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -8.385 5.954 5.827 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -9.965 5.345 6.279 1.00 0.00 H new ATOM 157 N ARG A 13 -8.257 3.205 4.570 1.00 0.00 N ATOM 158 CA ARG A 13 -7.695 1.859 4.548 1.00 0.00 C ATOM 159 C ARG A 13 -6.337 1.855 3.850 1.00 0.00 C ATOM 160 O ARG A 13 -6.204 1.362 2.731 1.00 0.00 O ATOM 161 CB ARG A 13 -8.650 0.883 3.845 1.00 0.00 C ATOM 162 CG ARG A 13 -9.707 1.557 2.980 1.00 0.00 C ATOM 163 CD ARG A 13 -10.891 2.017 3.810 1.00 0.00 C ATOM 164 NE ARG A 13 -11.651 0.893 4.353 1.00 0.00 N ATOM 165 CZ ARG A 13 -12.405 0.081 3.615 1.00 0.00 C ATOM 166 NH1 ARG A 13 -12.504 0.264 2.304 1.00 0.00 N ATOM 167 NH2 ARG A 13 -13.063 -0.916 4.190 1.00 0.00 N ATOM 0 H ARG A 13 -8.385 3.620 3.647 1.00 0.00 H new ATOM 0 HA ARG A 13 -7.560 1.533 5.579 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -8.066 0.205 3.223 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -9.148 0.274 4.599 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -9.267 2.412 2.466 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -10.047 0.863 2.212 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -10.538 2.644 4.628 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -11.546 2.634 3.195 1.00 0.00 H new ATOM 0 HE ARG A 13 -11.601 0.720 5.357 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -12.001 1.030 1.857 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -13.083 -0.362 1.744 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -12.991 -1.061 5.197 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -13.641 -1.538 3.625 1.00 0.00 H new ATOM 181 N ALA A 14 -5.334 2.413 4.520 1.00 0.00 N ATOM 182 CA ALA A 14 -3.986 2.479 3.965 1.00 0.00 C ATOM 183 C ALA A 14 -3.462 1.091 3.615 1.00 0.00 C ATOM 184 O ALA A 14 -3.216 0.267 4.496 1.00 0.00 O ATOM 185 CB ALA A 14 -3.046 3.165 4.945 1.00 0.00 C ATOM 0 H ALA A 14 -5.429 2.826 5.448 1.00 0.00 H new ATOM 0 HA ALA A 14 -4.030 3.063 3.046 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -2.044 3.208 4.519 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -3.400 4.177 5.141 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -3.020 2.603 5.878 1.00 0.00 H new ATOM 191 N PHE A 15 -3.290 0.839 2.321 1.00 0.00 N ATOM 192 CA PHE A 15 -2.789 -0.448 1.853 1.00 0.00 C ATOM 193 C PHE A 15 -1.344 -0.323 1.380 1.00 0.00 C ATOM 194 O PHE A 15 -1.041 -0.539 0.206 1.00 0.00 O ATOM 195 CB PHE A 15 -3.669 -0.981 0.720 1.00 0.00 C ATOM 196 CG PHE A 15 -4.941 -1.624 1.199 1.00 0.00 C ATOM 197 CD1 PHE A 15 -4.936 -2.921 1.686 1.00 0.00 C ATOM 198 CD2 PHE A 15 -6.140 -0.931 1.160 1.00 0.00 C ATOM 199 CE1 PHE A 15 -6.104 -3.514 2.126 1.00 0.00 C ATOM 200 CE2 PHE A 15 -7.312 -1.519 1.597 1.00 0.00 C ATOM 201 CZ PHE A 15 -7.293 -2.814 2.081 1.00 0.00 C ATOM 0 H PHE A 15 -3.490 1.509 1.578 1.00 0.00 H new ATOM 0 HA PHE A 15 -2.822 -1.151 2.685 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -3.917 -0.160 0.047 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -3.100 -1.708 0.140 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -4.009 -3.475 1.722 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -6.159 0.081 0.784 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -6.087 -4.525 2.505 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -8.240 -0.968 1.560 1.00 0.00 H new ATOM 0 HZ PHE A 15 -8.207 -3.277 2.423 1.00 0.00 H new ATOM 211 N TYR A 16 -0.458 0.033 2.303 1.00 0.00 N ATOM 212 CA TYR A 16 0.956 0.196 1.986 1.00 0.00 C ATOM 213 C TYR A 16 1.758 -1.027 2.422 1.00 0.00 C ATOM 214 O TYR A 16 1.632 -1.495 3.554 1.00 0.00 O ATOM 215 CB TYR A 16 1.502 1.457 2.665 1.00 0.00 C ATOM 216 CG TYR A 16 3.004 1.618 2.560 1.00 0.00 C ATOM 217 CD1 TYR A 16 3.859 0.858 3.348 1.00 0.00 C ATOM 218 CD2 TYR A 16 3.565 2.531 1.677 1.00 0.00 C ATOM 219 CE1 TYR A 16 5.230 1.004 3.259 1.00 0.00 C ATOM 220 CE2 TYR A 16 4.935 2.682 1.581 1.00 0.00 C ATOM 221 CZ TYR A 16 5.764 1.916 2.375 1.00 0.00 C ATOM 222 OH TYR A 16 7.131 2.064 2.286 1.00 0.00 O ATOM 0 H TYR A 16 -0.694 0.215 3.278 1.00 0.00 H new ATOM 0 HA TYR A 16 1.056 0.299 0.906 1.00 0.00 H new ATOM 0 HB2 TYR A 16 1.023 2.330 2.223 1.00 0.00 H new ATOM 0 HB3 TYR A 16 1.223 1.439 3.718 1.00 0.00 H new ATOM 0 HD1 TYR A 16 3.445 0.141 4.042 1.00 0.00 H new ATOM 0 HD2 TYR A 16 2.920 3.133 1.055 1.00 0.00 H new ATOM 0 HE1 TYR A 16 5.880 0.406 3.880 1.00 0.00 H new ATOM 0 HE2 TYR A 16 5.355 3.396 0.888 1.00 0.00 H new ATOM 0 HH TYR A 16 7.348 2.649 1.531 1.00 0.00 H new ATOM 232 N THR A 17 2.588 -1.535 1.518 1.00 0.00 N ATOM 233 CA THR A 17 3.419 -2.697 1.810 1.00 0.00 C ATOM 234 C THR A 17 4.720 -2.647 1.012 1.00 0.00 C ATOM 235 O THR A 17 4.706 -2.656 -0.222 1.00 0.00 O ATOM 236 CB THR A 17 2.659 -3.992 1.506 1.00 0.00 C ATOM 237 OG1 THR A 17 3.324 -5.106 2.076 1.00 0.00 O ATOM 238 CG2 THR A 17 2.494 -4.267 0.028 1.00 0.00 C ATOM 0 H THR A 17 2.703 -1.160 0.576 1.00 0.00 H new ATOM 0 HA THR A 17 3.666 -2.679 2.872 1.00 0.00 H new ATOM 0 HB THR A 17 1.670 -3.850 1.941 1.00 0.00 H new ATOM 0 HG1 THR A 17 2.824 -5.924 1.874 1.00 0.00 H new ATOM 0 HG21 THR A 17 1.947 -5.200 -0.110 1.00 0.00 H new ATOM 0 HG22 THR A 17 1.940 -3.450 -0.435 1.00 0.00 H new ATOM 0 HG23 THR A 17 3.476 -4.350 -0.438 1.00 0.00 H new ATOM 246 N THR A 18 5.840 -2.591 1.731 1.00 0.00 N ATOM 247 CA THR A 18 7.156 -2.536 1.104 1.00 0.00 C ATOM 248 C THR A 18 8.114 -3.527 1.759 1.00 0.00 C ATOM 249 O THR A 18 8.423 -4.574 1.193 1.00 0.00 O ATOM 250 CB THR A 18 7.731 -1.122 1.196 1.00 0.00 C ATOM 251 OG1 THR A 18 7.763 -0.680 2.542 1.00 0.00 O ATOM 252 CG2 THR A 18 6.946 -0.105 0.398 1.00 0.00 C ATOM 0 H THR A 18 5.860 -2.583 2.751 1.00 0.00 H new ATOM 0 HA THR A 18 7.040 -2.807 0.055 1.00 0.00 H new ATOM 0 HB THR A 18 8.736 -1.191 0.779 1.00 0.00 H new ATOM 0 HG1 THR A 18 7.315 0.189 2.612 1.00 0.00 H new ATOM 0 HG21 THR A 18 7.407 0.877 0.506 1.00 0.00 H new ATOM 0 HG22 THR A 18 6.944 -0.391 -0.654 1.00 0.00 H new ATOM 0 HG23 THR A 18 5.921 -0.067 0.766 1.00 0.00 H new ATOM 260 N LYS A 19 8.580 -3.187 2.956 1.00 0.00 N ATOM 261 CA LYS A 19 9.504 -4.045 3.690 1.00 0.00 C ATOM 262 C LYS A 19 8.874 -4.534 4.990 1.00 0.00 C ATOM 263 O LYS A 19 7.965 -3.848 5.503 1.00 0.00 O ATOM 264 CB LYS A 19 10.801 -3.291 3.991 1.00 0.00 C ATOM 265 CG LYS A 19 10.611 -2.092 4.907 1.00 0.00 C ATOM 266 CD LYS A 19 10.922 -0.787 4.191 1.00 0.00 C ATOM 267 CE LYS A 19 11.026 0.372 5.170 1.00 0.00 C ATOM 268 NZ LYS A 19 9.901 0.379 6.146 1.00 0.00 N ATOM 269 OXT LYS A 19 9.296 -5.600 5.486 1.00 0.00 O ATOM 0 H LYS A 19 8.333 -2.323 3.439 1.00 0.00 H new ATOM 0 HA LYS A 19 9.730 -4.911 3.068 1.00 0.00 H new ATOM 0 HB2 LYS A 19 11.513 -3.978 4.449 1.00 0.00 H new ATOM 0 HB3 LYS A 19 11.242 -2.954 3.053 1.00 0.00 H new ATOM 0 HG2 LYS A 19 9.584 -2.072 5.273 1.00 0.00 H new ATOM 0 HG3 LYS A 19 11.258 -2.193 5.779 1.00 0.00 H new ATOM 0 HD2 LYS A 19 11.858 -0.886 3.641 1.00 0.00 H new ATOM 0 HD3 LYS A 19 10.143 -0.578 3.458 1.00 0.00 H new ATOM 0 HE2 LYS A 19 11.972 0.309 5.707 1.00 0.00 H new ATOM 0 HE3 LYS A 19 11.034 1.313 4.619 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 9.871 1.296 6.635 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 9.004 0.226 5.643 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 10.041 -0.380 6.843 1.00 0.00 H new TER 283 LYS A 19