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 Single : A 5 LYS NZ :NH3+ 165:sc= -3.59! (180deg=-3.83) USER MOD Single : A 8 HIS : no HD1:sc= -1.06 X(o=-1.1,f=-0.94) USER MOD Single : A 16 TYR OH : rot 180:sc= -1.89 USER MOD Single : A 17 THR OG1 : rot 180:sc= -1.46 USER MOD Single : A 18 THR OG1 : rot 180:sc= 0.0387 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 4 6.292 -4.389 -8.275 1.00 0.00 N ATOM 2 CA ARG A 4 7.070 -3.494 -7.378 1.00 0.00 C ATOM 3 C ARG A 4 6.377 -3.327 -6.028 1.00 0.00 C ATOM 4 O ARG A 4 5.495 -4.108 -5.670 1.00 0.00 O ATOM 5 CB ARG A 4 7.228 -2.131 -8.061 1.00 0.00 C ATOM 6 CG ARG A 4 7.616 -2.219 -9.529 1.00 0.00 C ATOM 7 CD ARG A 4 8.140 -0.888 -10.046 1.00 0.00 C ATOM 8 NE ARG A 4 7.326 0.237 -9.592 1.00 0.00 N ATOM 9 CZ ARG A 4 7.750 1.500 -9.569 1.00 0.00 C ATOM 10 NH1 ARG A 4 8.975 1.803 -9.980 1.00 0.00 N ATOM 11 NH2 ARG A 4 6.947 2.461 -9.134 1.00 0.00 N ATOM 0 HA ARG A 4 8.048 -3.938 -7.194 1.00 0.00 H new ATOM 0 HB2 ARG A 4 6.290 -1.582 -7.975 1.00 0.00 H new ATOM 0 HB3 ARG A 4 7.985 -1.555 -7.529 1.00 0.00 H new ATOM 0 HG2 ARG A 4 8.378 -2.987 -9.660 1.00 0.00 H new ATOM 0 HG3 ARG A 4 6.751 -2.525 -10.118 1.00 0.00 H new ATOM 0 HD2 ARG A 4 9.168 -0.749 -9.712 1.00 0.00 H new ATOM 0 HD3 ARG A 4 8.159 -0.905 -11.136 1.00 0.00 H new ATOM 0 HE ARG A 4 6.376 0.044 -9.274 1.00 0.00 H new ATOM 0 HH11 ARG A 4 9.597 1.067 -10.316 1.00 0.00 H new ATOM 0 HH12 ARG A 4 9.295 2.771 -9.960 1.00 0.00 H new ATOM 0 HH21 ARG A 4 6.005 2.234 -8.817 1.00 0.00 H new ATOM 0 HH22 ARG A 4 7.272 3.428 -9.116 1.00 0.00 H new ATOM 27 N LYS A 5 6.783 -2.300 -5.285 1.00 0.00 N ATOM 28 CA LYS A 5 6.209 -2.015 -3.977 1.00 0.00 C ATOM 29 C LYS A 5 4.683 -2.070 -4.012 1.00 0.00 C ATOM 30 O LYS A 5 4.059 -1.662 -4.992 1.00 0.00 O ATOM 31 CB LYS A 5 6.672 -0.642 -3.503 1.00 0.00 C ATOM 32 CG LYS A 5 6.906 -0.572 -2.009 1.00 0.00 C ATOM 33 CD LYS A 5 5.708 0.022 -1.297 1.00 0.00 C ATOM 34 CE LYS A 5 5.780 1.540 -1.232 1.00 0.00 C ATOM 35 NZ LYS A 5 6.412 2.141 -2.442 1.00 0.00 N ATOM 0 H LYS A 5 7.513 -1.648 -5.572 1.00 0.00 H new ATOM 0 HA LYS A 5 6.553 -2.779 -3.280 1.00 0.00 H new ATOM 0 HB2 LYS A 5 7.594 -0.378 -4.021 1.00 0.00 H new ATOM 0 HB3 LYS A 5 5.926 0.102 -3.782 1.00 0.00 H new ATOM 0 HG2 LYS A 5 7.105 -1.571 -1.622 1.00 0.00 H new ATOM 0 HG3 LYS A 5 7.791 0.031 -1.804 1.00 0.00 H new ATOM 0 HD2 LYS A 5 4.795 -0.276 -1.813 1.00 0.00 H new ATOM 0 HD3 LYS A 5 5.650 -0.382 -0.286 1.00 0.00 H new ATOM 0 HE2 LYS A 5 4.774 1.942 -1.116 1.00 0.00 H new ATOM 0 HE3 LYS A 5 6.345 1.835 -0.348 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 6.211 3.161 -2.468 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 7.441 1.991 -2.407 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 6.025 1.690 -3.296 1.00 0.00 H new ATOM 49 N ARG A 6 4.089 -2.578 -2.937 1.00 0.00 N ATOM 50 CA ARG A 6 2.638 -2.689 -2.842 1.00 0.00 C ATOM 51 C ARG A 6 2.041 -1.453 -2.180 1.00 0.00 C ATOM 52 O ARG A 6 1.853 -1.418 -0.964 1.00 0.00 O ATOM 53 CB ARG A 6 2.254 -3.943 -2.054 1.00 0.00 C ATOM 54 CG ARG A 6 1.989 -5.155 -2.932 1.00 0.00 C ATOM 55 CD ARG A 6 0.788 -5.948 -2.441 1.00 0.00 C ATOM 56 NE ARG A 6 0.489 -7.084 -3.309 1.00 0.00 N ATOM 57 CZ ARG A 6 -0.679 -7.723 -3.318 1.00 0.00 C ATOM 58 NH1 ARG A 6 -1.657 -7.342 -2.506 1.00 0.00 N ATOM 59 NH2 ARG A 6 -0.868 -8.745 -4.140 1.00 0.00 N ATOM 0 H ARG A 6 4.591 -2.920 -2.118 1.00 0.00 H new ATOM 0 HA ARG A 6 2.236 -2.766 -3.852 1.00 0.00 H new ATOM 0 HB2 ARG A 6 3.054 -4.181 -1.353 1.00 0.00 H new ATOM 0 HB3 ARG A 6 1.363 -3.732 -1.462 1.00 0.00 H new ATOM 0 HG2 ARG A 6 1.817 -4.831 -3.959 1.00 0.00 H new ATOM 0 HG3 ARG A 6 2.870 -5.797 -2.943 1.00 0.00 H new ATOM 0 HD2 ARG A 6 0.979 -6.306 -1.429 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -0.082 -5.293 -2.389 1.00 0.00 H new ATOM 0 HE ARG A 6 1.218 -7.407 -3.946 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -1.516 -6.556 -1.871 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -2.550 -7.835 -2.517 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -0.119 -9.042 -4.765 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -1.763 -9.235 -4.147 1.00 0.00 H new ATOM 73 N ILE A 7 1.749 -0.437 -2.985 1.00 0.00 N ATOM 74 CA ILE A 7 1.178 0.804 -2.473 1.00 0.00 C ATOM 75 C ILE A 7 -0.295 0.926 -2.852 1.00 0.00 C ATOM 76 O ILE A 7 -0.646 0.896 -4.032 1.00 0.00 O ATOM 77 CB ILE A 7 1.934 2.040 -3.006 1.00 0.00 C ATOM 78 CG1 ILE A 7 3.418 1.718 -3.200 1.00 0.00 C ATOM 79 CG2 ILE A 7 1.759 3.219 -2.058 1.00 0.00 C ATOM 80 CD1 ILE A 7 3.825 1.603 -4.653 1.00 0.00 C ATOM 0 H ILE A 7 1.898 -0.448 -3.994 1.00 0.00 H new ATOM 0 HA ILE A 7 1.275 0.770 -1.388 1.00 0.00 H new ATOM 0 HB ILE A 7 1.514 2.313 -3.974 1.00 0.00 H new ATOM 0 HG12 ILE A 7 4.016 2.495 -2.724 1.00 0.00 H new ATOM 0 HG13 ILE A 7 3.648 0.782 -2.691 1.00 0.00 H new ATOM 0 HG21 ILE A 7 2.298 4.082 -2.448 1.00 0.00 H new ATOM 0 HG22 ILE A 7 0.700 3.461 -1.971 1.00 0.00 H new ATOM 0 HG23 ILE A 7 2.154 2.958 -1.076 1.00 0.00 H new ATOM 0 HD11 ILE A 7 4.889 1.374 -4.716 1.00 0.00 H new ATOM 0 HD12 ILE A 7 3.253 0.806 -5.129 1.00 0.00 H new ATOM 0 HD13 ILE A 7 3.627 2.546 -5.162 1.00 0.00 H new ATOM 92 N HIS A 8 -1.152 1.059 -1.848 1.00 0.00 N ATOM 93 CA HIS A 8 -2.588 1.183 -2.079 1.00 0.00 C ATOM 94 C HIS A 8 -3.240 2.024 -0.987 1.00 0.00 C ATOM 95 O HIS A 8 -3.056 1.762 0.200 1.00 0.00 O ATOM 96 CB HIS A 8 -3.243 -0.199 -2.132 1.00 0.00 C ATOM 97 CG HIS A 8 -2.443 -1.214 -2.889 1.00 0.00 C ATOM 98 ND1 HIS A 8 -2.596 -1.440 -4.241 1.00 0.00 N ATOM 99 CD2 HIS A 8 -1.476 -2.068 -2.475 1.00 0.00 C ATOM 100 CE1 HIS A 8 -1.761 -2.388 -4.625 1.00 0.00 C ATOM 101 NE2 HIS A 8 -1.069 -2.785 -3.573 1.00 0.00 N ATOM 0 H HIS A 8 -0.879 1.084 -0.865 1.00 0.00 H new ATOM 0 HA HIS A 8 -2.734 1.681 -3.037 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -3.399 -0.557 -1.114 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -4.227 -0.108 -2.592 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -1.096 -2.166 -1.469 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -1.661 -2.773 -5.629 1.00 0.00 H new ATOM 0 HE2 HIS A 8 -0.349 -3.507 -3.576 1.00 0.00 H new ATOM 110 N ILE A 9 -4.001 3.036 -1.393 1.00 0.00 N ATOM 111 CA ILE A 9 -4.674 3.909 -0.439 1.00 0.00 C ATOM 112 C ILE A 9 -6.178 3.947 -0.695 1.00 0.00 C ATOM 113 O ILE A 9 -6.624 3.935 -1.841 1.00 0.00 O ATOM 114 CB ILE A 9 -4.117 5.344 -0.493 1.00 0.00 C ATOM 115 CG1 ILE A 9 -2.588 5.321 -0.554 1.00 0.00 C ATOM 116 CG2 ILE A 9 -4.591 6.137 0.715 1.00 0.00 C ATOM 117 CD1 ILE A 9 -1.942 4.746 0.688 1.00 0.00 C ATOM 0 H ILE A 9 -4.166 3.271 -2.372 1.00 0.00 H new ATOM 0 HA ILE A 9 -4.486 3.495 0.552 1.00 0.00 H new ATOM 0 HB ILE A 9 -4.489 5.830 -1.395 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -2.276 4.737 -1.420 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -2.223 6.337 -0.706 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -4.191 7.150 0.665 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -5.680 6.177 0.719 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -4.242 5.653 1.627 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -0.858 4.761 0.574 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -2.224 5.343 1.555 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -2.278 3.719 0.830 1.00 0.00 H new ATOM 129 N GLY A 10 -6.953 3.989 0.384 1.00 0.00 N ATOM 130 CA GLY A 10 -8.399 4.024 0.258 1.00 0.00 C ATOM 131 C GLY A 10 -9.049 4.971 1.250 1.00 0.00 C ATOM 132 O GLY A 10 -8.397 5.880 1.761 1.00 0.00 O ATOM 0 H GLY A 10 -6.606 3.999 1.343 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -8.664 4.327 -0.755 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -8.797 3.020 0.405 1.00 0.00 H new ATOM 136 N PRO A 11 -10.348 4.778 1.540 1.00 0.00 N ATOM 137 CA PRO A 11 -11.090 5.627 2.481 1.00 0.00 C ATOM 138 C PRO A 11 -10.582 5.474 3.912 1.00 0.00 C ATOM 139 O PRO A 11 -11.299 4.994 4.789 1.00 0.00 O ATOM 140 CB PRO A 11 -12.537 5.120 2.370 1.00 0.00 C ATOM 141 CG PRO A 11 -12.576 4.290 1.131 1.00 0.00 C ATOM 142 CD PRO A 11 -11.198 3.723 0.972 1.00 0.00 C ATOM 0 HA PRO A 11 -10.982 6.686 2.245 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -12.815 4.532 3.245 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -13.240 5.951 2.308 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -13.318 3.496 1.216 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -12.852 4.893 0.266 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -11.084 2.780 1.506 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -10.958 3.528 -0.073 1.00 0.00 H new ATOM 150 N GLY A 12 -9.336 5.873 4.138 1.00 0.00 N ATOM 151 CA GLY A 12 -8.751 5.754 5.460 1.00 0.00 C ATOM 152 C GLY A 12 -8.183 4.368 5.707 1.00 0.00 C ATOM 153 O GLY A 12 -7.628 4.096 6.772 1.00 0.00 O ATOM 0 H GLY A 12 -8.721 6.276 3.431 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -7.961 6.496 5.575 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -9.508 5.975 6.213 1.00 0.00 H new ATOM 157 N ARG A 13 -8.321 3.492 4.714 1.00 0.00 N ATOM 158 CA ARG A 13 -7.818 2.127 4.812 1.00 0.00 C ATOM 159 C ARG A 13 -6.590 1.947 3.926 1.00 0.00 C ATOM 160 O ARG A 13 -6.571 1.104 3.028 1.00 0.00 O ATOM 161 CB ARG A 13 -8.906 1.120 4.413 1.00 0.00 C ATOM 162 CG ARG A 13 -9.924 1.663 3.417 1.00 0.00 C ATOM 163 CD ARG A 13 -11.067 2.374 4.121 1.00 0.00 C ATOM 164 NE ARG A 13 -12.124 1.447 4.521 1.00 0.00 N ATOM 165 CZ ARG A 13 -12.240 0.924 5.742 1.00 0.00 C ATOM 166 NH1 ARG A 13 -11.365 1.229 6.693 1.00 0.00 N ATOM 167 NH2 ARG A 13 -13.234 0.089 6.011 1.00 0.00 N ATOM 0 H ARG A 13 -8.780 3.707 3.829 1.00 0.00 H new ATOM 0 HA ARG A 13 -7.535 1.942 5.848 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -8.430 0.238 3.985 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -9.431 0.794 5.311 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -9.432 2.353 2.732 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -10.319 0.844 2.816 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -10.685 2.891 5.002 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -11.483 3.135 3.460 1.00 0.00 H new ATOM 0 HE ARG A 13 -12.817 1.183 3.821 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -10.596 1.868 6.492 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -11.462 0.824 7.624 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -13.908 -0.152 5.285 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -13.325 -0.312 6.944 1.00 0.00 H new ATOM 181 N ALA A 14 -5.567 2.759 4.179 1.00 0.00 N ATOM 182 CA ALA A 14 -4.335 2.705 3.403 1.00 0.00 C ATOM 183 C ALA A 14 -3.638 1.357 3.544 1.00 0.00 C ATOM 184 O ALA A 14 -3.238 0.964 4.640 1.00 0.00 O ATOM 185 CB ALA A 14 -3.401 3.830 3.825 1.00 0.00 C ATOM 0 H ALA A 14 -5.569 3.463 4.917 1.00 0.00 H new ATOM 0 HA ALA A 14 -4.597 2.831 2.353 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -2.483 3.780 3.239 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -3.888 4.790 3.656 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -3.162 3.726 4.883 1.00 0.00 H new ATOM 191 N PHE A 15 -3.484 0.659 2.423 1.00 0.00 N ATOM 192 CA PHE A 15 -2.823 -0.639 2.410 1.00 0.00 C ATOM 193 C PHE A 15 -1.430 -0.520 1.797 1.00 0.00 C ATOM 194 O PHE A 15 -1.131 -1.139 0.777 1.00 0.00 O ATOM 195 CB PHE A 15 -3.649 -1.667 1.630 1.00 0.00 C ATOM 196 CG PHE A 15 -5.136 -1.495 1.775 1.00 0.00 C ATOM 197 CD1 PHE A 15 -5.784 -1.903 2.930 1.00 0.00 C ATOM 198 CD2 PHE A 15 -5.883 -0.928 0.755 1.00 0.00 C ATOM 199 CE1 PHE A 15 -7.152 -1.749 3.063 1.00 0.00 C ATOM 200 CE2 PHE A 15 -7.250 -0.773 0.883 1.00 0.00 C ATOM 201 CZ PHE A 15 -7.885 -1.184 2.038 1.00 0.00 C ATOM 0 H PHE A 15 -3.810 0.973 1.509 1.00 0.00 H new ATOM 0 HA PHE A 15 -2.731 -0.980 3.441 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -3.387 -1.602 0.574 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -3.375 -2.667 1.965 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -5.215 -2.346 3.734 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -5.391 -0.604 -0.150 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -7.647 -2.070 3.968 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -7.821 -0.331 0.080 1.00 0.00 H new ATOM 0 HZ PHE A 15 -8.953 -1.064 2.140 1.00 0.00 H new ATOM 211 N TYR A 16 -0.586 0.290 2.427 1.00 0.00 N ATOM 212 CA TYR A 16 0.775 0.507 1.949 1.00 0.00 C ATOM 213 C TYR A 16 1.732 -0.510 2.567 1.00 0.00 C ATOM 214 O TYR A 16 1.847 -0.607 3.789 1.00 0.00 O ATOM 215 CB TYR A 16 1.211 1.940 2.279 1.00 0.00 C ATOM 216 CG TYR A 16 2.686 2.220 2.082 1.00 0.00 C ATOM 217 CD1 TYR A 16 3.638 1.705 2.952 1.00 0.00 C ATOM 218 CD2 TYR A 16 3.123 3.015 1.030 1.00 0.00 C ATOM 219 CE1 TYR A 16 4.983 1.972 2.779 1.00 0.00 C ATOM 220 CE2 TYR A 16 4.464 3.289 0.850 1.00 0.00 C ATOM 221 CZ TYR A 16 5.390 2.765 1.726 1.00 0.00 C ATOM 222 OH TYR A 16 6.728 3.036 1.552 1.00 0.00 O ATOM 0 H TYR A 16 -0.822 0.809 3.273 1.00 0.00 H new ATOM 0 HA TYR A 16 0.800 0.371 0.868 1.00 0.00 H new ATOM 0 HB2 TYR A 16 0.639 2.630 1.658 1.00 0.00 H new ATOM 0 HB3 TYR A 16 0.951 2.153 3.316 1.00 0.00 H new ATOM 0 HD1 TYR A 16 3.322 1.085 3.778 1.00 0.00 H new ATOM 0 HD2 TYR A 16 2.401 3.426 0.340 1.00 0.00 H new ATOM 0 HE1 TYR A 16 5.711 1.562 3.464 1.00 0.00 H new ATOM 0 HE2 TYR A 16 4.786 3.910 0.027 1.00 0.00 H new ATOM 0 HH TYR A 16 6.846 3.607 0.765 1.00 0.00 H new ATOM 232 N THR A 17 2.413 -1.269 1.712 1.00 0.00 N ATOM 233 CA THR A 17 3.357 -2.279 2.170 1.00 0.00 C ATOM 234 C THR A 17 4.613 -2.265 1.308 1.00 0.00 C ATOM 235 O THR A 17 4.546 -2.443 0.090 1.00 0.00 O ATOM 236 CB THR A 17 2.713 -3.666 2.133 1.00 0.00 C ATOM 237 OG1 THR A 17 2.600 -4.133 0.800 1.00 0.00 O ATOM 238 CG2 THR A 17 1.330 -3.701 2.749 1.00 0.00 C ATOM 0 H THR A 17 2.327 -1.202 0.698 1.00 0.00 H new ATOM 0 HA THR A 17 3.635 -2.047 3.198 1.00 0.00 H new ATOM 0 HB THR A 17 3.372 -4.305 2.721 1.00 0.00 H new ATOM 0 HG1 THR A 17 2.187 -5.022 0.799 1.00 0.00 H new ATOM 0 HG21 THR A 17 0.931 -4.714 2.690 1.00 0.00 H new ATOM 0 HG22 THR A 17 1.389 -3.395 3.793 1.00 0.00 H new ATOM 0 HG23 THR A 17 0.673 -3.020 2.208 1.00 0.00 H new ATOM 246 N THR A 18 5.756 -2.044 1.944 1.00 0.00 N ATOM 247 CA THR A 18 7.025 -1.996 1.231 1.00 0.00 C ATOM 248 C THR A 18 7.745 -3.347 1.286 1.00 0.00 C ATOM 249 O THR A 18 7.533 -4.201 0.426 1.00 0.00 O ATOM 250 CB THR A 18 7.908 -0.883 1.804 1.00 0.00 C ATOM 251 OG1 THR A 18 7.749 -0.772 3.210 1.00 0.00 O ATOM 252 CG2 THR A 18 7.603 0.472 1.205 1.00 0.00 C ATOM 0 H THR A 18 5.830 -1.895 2.950 1.00 0.00 H new ATOM 0 HA THR A 18 6.821 -1.777 0.183 1.00 0.00 H new ATOM 0 HB THR A 18 8.929 -1.167 1.551 1.00 0.00 H new ATOM 0 HG1 THR A 18 8.325 -0.055 3.549 1.00 0.00 H new ATOM 0 HG21 THR A 18 8.259 1.222 1.648 1.00 0.00 H new ATOM 0 HG22 THR A 18 7.766 0.439 0.128 1.00 0.00 H new ATOM 0 HG23 THR A 18 6.564 0.734 1.407 1.00 0.00 H new ATOM 260 N LYS A 19 8.596 -3.538 2.293 1.00 0.00 N ATOM 261 CA LYS A 19 9.336 -4.788 2.439 1.00 0.00 C ATOM 262 C LYS A 19 8.529 -5.808 3.235 1.00 0.00 C ATOM 263 O LYS A 19 7.955 -5.425 4.276 1.00 0.00 O ATOM 264 CB LYS A 19 10.677 -4.533 3.127 1.00 0.00 C ATOM 265 CG LYS A 19 11.538 -5.778 3.261 1.00 0.00 C ATOM 266 CD LYS A 19 13.020 -5.437 3.222 1.00 0.00 C ATOM 267 CE LYS A 19 13.431 -4.599 4.422 1.00 0.00 C ATOM 268 NZ LYS A 19 14.577 -3.700 4.109 1.00 0.00 N ATOM 269 OXT LYS A 19 8.477 -6.982 2.811 1.00 0.00 O ATOM 0 H LYS A 19 8.789 -2.845 3.017 1.00 0.00 H new ATOM 0 HA LYS A 19 9.517 -5.192 1.443 1.00 0.00 H new ATOM 0 HB2 LYS A 19 11.227 -3.780 2.564 1.00 0.00 H new ATOM 0 HB3 LYS A 19 10.494 -4.119 4.119 1.00 0.00 H new ATOM 0 HG2 LYS A 19 11.304 -6.284 4.198 1.00 0.00 H new ATOM 0 HG3 LYS A 19 11.302 -6.473 2.455 1.00 0.00 H new ATOM 0 HD2 LYS A 19 13.605 -6.356 3.201 1.00 0.00 H new ATOM 0 HD3 LYS A 19 13.246 -4.895 2.304 1.00 0.00 H new ATOM 0 HE2 LYS A 19 12.582 -4.002 4.755 1.00 0.00 H new ATOM 0 HE3 LYS A 19 13.701 -5.257 5.248 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 14.825 -3.147 4.954 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 15.396 -4.270 3.816 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 14.311 -3.054 3.338 1.00 0.00 H new TER 283 LYS A 19