USER MOD reduce.3.24.130724 H: found=0, std=0, add=165, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 166 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 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 8 N PHE A 2 0.659 -1.415 -2.608 1.00 54.44 N ATOM 9 CA PHE A 2 0.326 -2.591 -3.404 1.00 3.14 C ATOM 10 C PHE A 2 1.087 -2.586 -4.726 1.00 52.35 C ATOM 11 O PHE A 2 1.098 -3.580 -5.453 1.00 51.40 O ATOM 12 CB PHE A 2 -1.180 -2.645 -3.668 1.00 43.13 C ATOM 13 CG PHE A 2 -1.750 -4.033 -3.607 1.00 63.24 C ATOM 14 CD1 PHE A 2 -1.778 -4.835 -4.737 1.00 22.00 C ATOM 15 CD2 PHE A 2 -2.258 -4.536 -2.421 1.00 21.25 C ATOM 16 CE1 PHE A 2 -2.301 -6.113 -4.684 1.00 73.33 C ATOM 17 CE2 PHE A 2 -2.782 -5.814 -2.362 1.00 11.43 C ATOM 18 CZ PHE A 2 -2.805 -6.603 -3.495 1.00 50.32 C ATOM 0 HA PHE A 2 0.620 -3.476 -2.840 1.00 3.14 H new ATOM 0 HB2 PHE A 2 -1.692 -2.018 -2.937 1.00 43.13 H new ATOM 0 HB3 PHE A 2 -1.384 -2.220 -4.651 1.00 43.13 H new ATOM 0 HD1 PHE A 2 -1.387 -4.457 -5.670 1.00 22.00 H new ATOM 0 HD2 PHE A 2 -2.245 -3.923 -1.532 1.00 21.25 H new ATOM 0 HE1 PHE A 2 -2.316 -6.728 -5.572 1.00 73.33 H new ATOM 0 HE2 PHE A 2 -3.173 -6.195 -1.430 1.00 11.43 H new ATOM 0 HZ PHE A 2 -3.216 -7.601 -3.452 1.00 50.32 H new ATOM 28 N PHE A 3 1.721 -1.459 -5.033 1.00 1.11 N ATOM 29 CA PHE A 3 2.483 -1.322 -6.269 1.00 21.42 C ATOM 30 C PHE A 3 3.983 -1.331 -5.987 1.00 13.22 C ATOM 31 O PHE A 3 4.794 -1.524 -6.892 1.00 21.34 O ATOM 32 CB PHE A 3 2.096 -0.031 -6.992 1.00 11.55 C ATOM 33 CG PHE A 3 0.652 0.017 -7.401 1.00 53.42 C ATOM 34 CD1 PHE A 3 0.066 -1.057 -8.051 1.00 63.30 C ATOM 35 CD2 PHE A 3 -0.121 1.137 -7.136 1.00 64.31 C ATOM 36 CE1 PHE A 3 -1.262 -1.015 -8.430 1.00 32.42 C ATOM 37 CE2 PHE A 3 -1.450 1.184 -7.512 1.00 41.22 C ATOM 38 CZ PHE A 3 -2.022 0.106 -8.159 1.00 4.21 C ATOM 0 H PHE A 3 1.722 -0.627 -4.443 1.00 1.11 H new ATOM 0 HA PHE A 3 2.246 -2.172 -6.908 1.00 21.42 H new ATOM 0 HB2 PHE A 3 2.310 0.818 -6.342 1.00 11.55 H new ATOM 0 HB3 PHE A 3 2.720 0.081 -7.878 1.00 11.55 H new ATOM 0 HD1 PHE A 3 0.654 -1.937 -8.264 1.00 63.30 H new ATOM 0 HD2 PHE A 3 0.321 1.983 -6.630 1.00 64.31 H new ATOM 0 HE1 PHE A 3 -1.706 -1.858 -8.938 1.00 32.42 H new ATOM 0 HE2 PHE A 3 -2.041 2.063 -7.300 1.00 41.22 H new ATOM 0 HZ PHE A 3 -3.061 0.140 -8.452 1.00 4.21 H new ATOM 48 N ALA A 4 4.343 -1.119 -4.725 1.00 53.01 N ATOM 49 CA ALA A 4 5.744 -1.103 -4.323 1.00 34.52 C ATOM 50 C ALA A 4 6.022 -2.163 -3.262 1.00 70.55 C ATOM 51 O ALA A 4 7.053 -2.127 -2.589 1.00 72.22 O ATOM 52 CB ALA A 4 6.129 0.275 -3.808 1.00 5.24 C ATOM 0 H ALA A 4 3.684 -0.956 -3.964 1.00 53.01 H new ATOM 0 HA ALA A 4 6.351 -1.334 -5.198 1.00 34.52 H new ATOM 0 HB1 ALA A 4 7.178 0.273 -3.511 1.00 5.24 H new ATOM 0 HB2 ALA A 4 5.976 1.013 -4.595 1.00 5.24 H new ATOM 0 HB3 ALA A 4 5.509 0.528 -2.948 1.00 5.24 H new ATOM 58 N LEU A 5 5.097 -3.106 -3.118 1.00 62.21 N ATOM 59 CA LEU A 5 5.243 -4.177 -2.138 1.00 71.24 C ATOM 60 C LEU A 5 6.154 -5.280 -2.668 1.00 40.32 C ATOM 61 O LEU A 5 6.605 -6.142 -1.913 1.00 52.05 O ATOM 62 CB LEU A 5 3.874 -4.759 -1.782 1.00 13.31 C ATOM 63 CG LEU A 5 3.884 -6.105 -1.057 1.00 3.00 C ATOM 64 CD1 LEU A 5 2.700 -6.210 -0.108 1.00 43.33 C ATOM 65 CD2 LEU A 5 3.870 -7.250 -2.059 1.00 24.32 C ATOM 0 H LEU A 5 4.239 -3.151 -3.667 1.00 62.21 H new ATOM 0 HA LEU A 5 5.697 -3.756 -1.241 1.00 71.24 H new ATOM 0 HB2 LEU A 5 3.346 -4.037 -1.159 1.00 13.31 H new ATOM 0 HB3 LEU A 5 3.298 -4.868 -2.701 1.00 13.31 H new ATOM 0 HG LEU A 5 4.800 -6.173 -0.470 1.00 3.00 H new ATOM 0 HD11 LEU A 5 2.724 -7.175 0.399 1.00 43.33 H new ATOM 0 HD12 LEU A 5 2.754 -5.411 0.631 1.00 43.33 H new ATOM 0 HD13 LEU A 5 1.772 -6.120 -0.673 1.00 43.33 H new ATOM 0 HD21 LEU A 5 3.877 -8.200 -1.525 1.00 24.32 H new ATOM 0 HD22 LEU A 5 2.972 -7.185 -2.673 1.00 24.32 H new ATOM 0 HD23 LEU A 5 4.751 -7.186 -2.698 1.00 24.32 H new ATOM 77 N ILE A 6 6.422 -5.244 -3.969 1.00 64.11 N ATOM 78 CA ILE A 6 7.283 -6.238 -4.599 1.00 34.34 C ATOM 79 C ILE A 6 8.699 -6.175 -4.036 1.00 74.13 C ATOM 80 O ILE A 6 9.258 -7.173 -3.582 1.00 31.32 O ATOM 81 CB ILE A 6 7.340 -6.047 -6.126 1.00 33.33 C ATOM 82 CG1 ILE A 6 6.204 -6.819 -6.801 1.00 11.21 C ATOM 83 CG2 ILE A 6 8.688 -6.499 -6.666 1.00 3.21 C ATOM 84 CD1 ILE A 6 4.883 -6.709 -6.073 1.00 35.02 C ATOM 0 H ILE A 6 6.056 -4.538 -4.607 1.00 64.11 H new ATOM 0 HA ILE A 6 6.851 -7.214 -4.380 1.00 34.34 H new ATOM 0 HB ILE A 6 7.217 -4.987 -6.350 1.00 33.33 H new ATOM 0 HG12 ILE A 6 6.080 -6.451 -7.819 1.00 11.21 H new ATOM 0 HG13 ILE A 6 6.483 -7.870 -6.874 1.00 11.21 H new ATOM 0 HG21 ILE A 6 8.713 -6.358 -7.747 1.00 3.21 H new ATOM 0 HG22 ILE A 6 9.481 -5.910 -6.205 1.00 3.21 H new ATOM 0 HG23 ILE A 6 8.838 -7.554 -6.434 1.00 3.21 H new ATOM 0 HD11 ILE A 6 4.124 -7.280 -6.608 1.00 35.02 H new ATOM 0 HD12 ILE A 6 4.990 -7.104 -5.063 1.00 35.02 H new ATOM 0 HD13 ILE A 6 4.581 -5.663 -6.023 1.00 35.02 H new ATOM 96 N PRO A 7 9.294 -4.973 -4.065 1.00 74.32 N ATOM 97 CA PRO A 7 10.652 -4.750 -3.560 1.00 55.01 C ATOM 98 C PRO A 7 10.731 -4.862 -2.041 1.00 53.44 C ATOM 99 O PRO A 7 11.786 -5.164 -1.485 1.00 25.22 O ATOM 100 CB PRO A 7 10.966 -3.321 -4.008 1.00 40.53 C ATOM 101 CG PRO A 7 9.635 -2.664 -4.142 1.00 64.11 C ATOM 102 CD PRO A 7 8.686 -3.740 -4.593 1.00 3.13 C ATOM 0 HA PRO A 7 11.355 -5.493 -3.936 1.00 55.01 H new ATOM 0 HB2 PRO A 7 11.590 -2.806 -3.278 1.00 40.53 H new ATOM 0 HB3 PRO A 7 11.508 -3.313 -4.953 1.00 40.53 H new ATOM 0 HG2 PRO A 7 9.315 -2.234 -3.193 1.00 64.11 H new ATOM 0 HG3 PRO A 7 9.673 -1.849 -4.865 1.00 64.11 H new ATOM 0 HD2 PRO A 7 7.683 -3.584 -4.195 1.00 3.13 H new ATOM 0 HD3 PRO A 7 8.597 -3.769 -5.679 1.00 3.13 H new ATOM 110 N LYS A 8 9.608 -4.616 -1.375 1.00 74.13 N ATOM 111 CA LYS A 8 9.548 -4.691 0.080 1.00 44.44 C ATOM 112 C LYS A 8 9.304 -6.124 0.542 1.00 45.34 C ATOM 113 O LYS A 8 9.638 -6.487 1.670 1.00 53.01 O ATOM 114 CB LYS A 8 8.443 -3.776 0.613 1.00 21.41 C ATOM 115 CG LYS A 8 7.674 -4.369 1.781 1.00 22.40 C ATOM 116 CD LYS A 8 6.603 -3.417 2.284 1.00 14.04 C ATOM 117 CE LYS A 8 5.281 -4.135 2.510 1.00 14.53 C ATOM 118 NZ LYS A 8 4.235 -3.217 3.041 1.00 0.33 N ATOM 0 H LYS A 8 8.726 -4.363 -1.820 1.00 74.13 H new ATOM 0 HA LYS A 8 10.508 -4.360 0.476 1.00 44.44 H new ATOM 0 HB2 LYS A 8 8.885 -2.829 0.923 1.00 21.41 H new ATOM 0 HB3 LYS A 8 7.746 -3.553 -0.195 1.00 21.41 H new ATOM 0 HG2 LYS A 8 7.213 -5.308 1.475 1.00 22.40 H new ATOM 0 HG3 LYS A 8 8.364 -4.602 2.591 1.00 22.40 H new ATOM 0 HD2 LYS A 8 6.932 -2.957 3.216 1.00 14.04 H new ATOM 0 HD3 LYS A 8 6.462 -2.612 1.563 1.00 14.04 H new ATOM 0 HE2 LYS A 8 4.939 -4.571 1.571 1.00 14.53 H new ATOM 0 HE3 LYS A 8 5.430 -4.959 3.208 1.00 14.53 H new ATOM 0 HZ1 LYS A 8 3.349 -3.744 3.181 1.00 0.33 H new ATOM 0 HZ2 LYS A 8 4.550 -2.820 3.949 1.00 0.33 H new ATOM 0 HZ3 LYS A 8 4.074 -2.445 2.363 1.00 0.33 H new ATOM 132 N ILE A 9 8.723 -6.933 -0.337 1.00 40.14 N ATOM 133 CA ILE A 9 8.438 -8.327 -0.020 1.00 14.54 C ATOM 134 C ILE A 9 9.715 -9.084 0.326 1.00 61.32 C ATOM 135 O ILE A 9 9.721 -9.940 1.211 1.00 73.30 O ATOM 136 CB ILE A 9 7.733 -9.038 -1.190 1.00 14.24 C ATOM 137 CG1 ILE A 9 6.617 -9.944 -0.666 1.00 72.40 C ATOM 138 CG2 ILE A 9 8.736 -9.840 -2.004 1.00 24.32 C ATOM 139 CD1 ILE A 9 7.124 -11.150 0.094 1.00 3.44 C ATOM 0 H ILE A 9 8.440 -6.647 -1.274 1.00 40.14 H new ATOM 0 HA ILE A 9 7.775 -8.325 0.845 1.00 14.54 H new ATOM 0 HB ILE A 9 7.288 -8.284 -1.840 1.00 14.24 H new ATOM 0 HG12 ILE A 9 5.964 -9.363 -0.015 1.00 72.40 H new ATOM 0 HG13 ILE A 9 6.011 -10.283 -1.506 1.00 72.40 H new ATOM 0 HG21 ILE A 9 8.222 -10.337 -2.827 1.00 24.32 H new ATOM 0 HG22 ILE A 9 9.499 -9.171 -2.403 1.00 24.32 H new ATOM 0 HG23 ILE A 9 9.207 -10.588 -1.366 1.00 24.32 H new ATOM 0 HD11 ILE A 9 6.278 -11.747 0.436 1.00 3.44 H new ATOM 0 HD12 ILE A 9 7.754 -11.754 -0.560 1.00 3.44 H new ATOM 0 HD13 ILE A 9 7.706 -10.820 0.954 1.00 3.44 H new ATOM 151 N ILE A 10 10.796 -8.763 -0.377 1.00 53.52 N ATOM 152 CA ILE A 10 12.080 -9.411 -0.143 1.00 11.13 C ATOM 153 C ILE A 10 12.928 -8.611 0.840 1.00 20.35 C ATOM 154 O ILE A 10 13.856 -9.142 1.450 1.00 24.10 O ATOM 155 CB ILE A 10 12.867 -9.591 -1.454 1.00 62.20 C ATOM 156 CG1 ILE A 10 12.058 -10.424 -2.450 1.00 32.41 C ATOM 157 CG2 ILE A 10 14.213 -10.245 -1.178 1.00 72.32 C ATOM 158 CD1 ILE A 10 11.561 -11.734 -1.879 1.00 13.24 C ATOM 0 H ILE A 10 10.808 -8.058 -1.114 1.00 53.52 H new ATOM 0 HA ILE A 10 11.866 -10.392 0.280 1.00 11.13 H new ATOM 0 HB ILE A 10 13.045 -8.609 -1.891 1.00 62.20 H new ATOM 0 HG12 ILE A 10 11.204 -9.839 -2.792 1.00 32.41 H new ATOM 0 HG13 ILE A 10 12.675 -10.629 -3.325 1.00 32.41 H new ATOM 0 HG21 ILE A 10 14.758 -10.366 -2.114 1.00 72.32 H new ATOM 0 HG22 ILE A 10 14.791 -9.616 -0.500 1.00 72.32 H new ATOM 0 HG23 ILE A 10 14.056 -11.222 -0.721 1.00 72.32 H new ATOM 0 HD11 ILE A 10 10.996 -12.272 -2.640 1.00 13.24 H new ATOM 0 HD12 ILE A 10 12.411 -12.339 -1.563 1.00 13.24 H new ATOM 0 HD13 ILE A 10 10.918 -11.536 -1.022 1.00 13.24 H new ATOM 170 N SER A 11 12.601 -7.332 0.991 1.00 3.30 N ATOM 171 CA SER A 11 13.334 -6.457 1.899 1.00 23.32 C ATOM 172 C SER A 11 13.453 -7.088 3.283 1.00 32.32 C ATOM 173 O SER A 11 14.486 -6.975 3.943 1.00 61.34 O ATOM 174 CB SER A 11 12.640 -5.098 2.004 1.00 71.13 C ATOM 175 OG SER A 11 13.183 -4.328 3.062 1.00 34.34 O ATOM 0 H SER A 11 11.833 -6.878 0.496 1.00 3.30 H new ATOM 0 HA SER A 11 14.337 -6.314 1.496 1.00 23.32 H new ATOM 0 HB2 SER A 11 12.748 -4.557 1.064 1.00 71.13 H new ATOM 0 HB3 SER A 11 11.572 -5.243 2.167 1.00 71.13 H new ATOM 0 HG SER A 11 12.723 -3.464 3.107 1.00 34.34 H new ATOM 181 N SER A 12 12.387 -7.753 3.717 1.00 74.01 N ATOM 182 CA SER A 12 12.368 -8.399 5.024 1.00 63.31 C ATOM 183 C SER A 12 12.903 -9.825 4.932 1.00 32.34 C ATOM 184 O SER A 12 13.997 -10.137 5.403 1.00 42.24 O ATOM 185 CB SER A 12 10.947 -8.411 5.591 1.00 44.41 C ATOM 186 OG SER A 12 10.776 -7.389 6.558 1.00 51.12 O ATOM 0 H SER A 12 11.525 -7.858 3.182 1.00 74.01 H new ATOM 0 HA SER A 12 13.013 -7.829 5.693 1.00 63.31 H new ATOM 0 HB2 SER A 12 10.228 -8.275 4.783 1.00 44.41 H new ATOM 0 HB3 SER A 12 10.740 -9.381 6.042 1.00 44.41 H new ATOM 0 HG SER A 12 9.860 -7.416 6.904 1.00 51.12 H new ATOM 192 N PRO A 13 12.112 -10.714 4.312 1.00 4.10 N ATOM 193 CA PRO A 13 12.484 -12.122 4.143 1.00 44.30 C ATOM 194 C PRO A 13 13.631 -12.304 3.154 1.00 13.30 C ATOM 195 O PRO A 13 14.220 -11.329 2.685 1.00 62.20 O ATOM 196 CB PRO A 13 11.205 -12.764 3.602 1.00 34.33 C ATOM 197 CG PRO A 13 10.474 -11.650 2.936 1.00 35.12 C ATOM 198 CD PRO A 13 10.795 -10.412 3.727 1.00 31.54 C ATOM 0 HA PRO A 13 12.839 -12.564 5.074 1.00 44.30 H new ATOM 0 HB2 PRO A 13 11.431 -13.565 2.899 1.00 34.33 H new ATOM 0 HB3 PRO A 13 10.612 -13.202 4.405 1.00 34.33 H new ATOM 0 HG2 PRO A 13 10.789 -11.542 1.898 1.00 35.12 H new ATOM 0 HG3 PRO A 13 9.401 -11.839 2.926 1.00 35.12 H new ATOM 0 HD2 PRO A 13 10.831 -9.527 3.092 1.00 31.54 H new ATOM 0 HD3 PRO A 13 10.047 -10.222 4.497 1.00 31.54 H new ATOM 206 N LEU A 14 13.942 -13.556 2.840 1.00 31.54 N ATOM 207 CA LEU A 14 15.018 -13.866 1.906 1.00 63.42 C ATOM 208 C LEU A 14 14.569 -14.906 0.883 1.00 4.45 C ATOM 209 O LEU A 14 15.357 -15.747 0.451 1.00 44.24 O ATOM 210 CB LEU A 14 16.246 -14.376 2.662 1.00 3.23 C ATOM 211 CG LEU A 14 16.013 -15.561 3.600 1.00 61.02 C ATOM 212 CD1 LEU A 14 15.879 -16.851 2.806 1.00 64.30 C ATOM 213 CD2 LEU A 14 17.144 -15.670 4.612 1.00 33.55 C ATOM 0 H LEU A 14 13.464 -14.374 3.219 1.00 31.54 H new ATOM 0 HA LEU A 14 15.280 -12.950 1.376 1.00 63.42 H new ATOM 0 HB2 LEU A 14 17.005 -14.660 1.933 1.00 3.23 H new ATOM 0 HB3 LEU A 14 16.657 -13.552 3.245 1.00 3.23 H new ATOM 0 HG LEU A 14 15.082 -15.394 4.142 1.00 61.02 H new ATOM 0 HD11 LEU A 14 15.714 -17.684 3.490 1.00 64.30 H new ATOM 0 HD12 LEU A 14 15.035 -16.771 2.121 1.00 64.30 H new ATOM 0 HD13 LEU A 14 16.792 -17.025 2.237 1.00 64.30 H new ATOM 0 HD21 LEU A 14 16.962 -16.519 5.271 1.00 33.55 H new ATOM 0 HD22 LEU A 14 18.089 -15.814 4.088 1.00 33.55 H new ATOM 0 HD23 LEU A 14 17.193 -14.755 5.203 1.00 33.55 H new ATOM 225 N PHE A 15 13.299 -14.840 0.500 1.00 72.22 N ATOM 226 CA PHE A 15 12.745 -15.775 -0.473 1.00 51.30 C ATOM 227 C PHE A 15 12.931 -15.254 -1.895 1.00 44.30 C ATOM 228 O PHE A 15 12.365 -15.793 -2.846 1.00 13.12 O ATOM 229 CB PHE A 15 11.259 -16.012 -0.195 1.00 51.35 C ATOM 230 CG PHE A 15 10.360 -15.541 -1.302 1.00 53.55 C ATOM 231 CD1 PHE A 15 9.919 -14.227 -1.344 1.00 25.51 C ATOM 232 CD2 PHE A 15 9.954 -16.411 -2.301 1.00 43.04 C ATOM 233 CE1 PHE A 15 9.092 -13.790 -2.361 1.00 62.54 C ATOM 234 CE2 PHE A 15 9.128 -15.980 -3.322 1.00 14.45 C ATOM 235 CZ PHE A 15 8.695 -14.668 -3.351 1.00 20.21 C ATOM 0 H PHE A 15 12.634 -14.149 0.848 1.00 72.22 H new ATOM 0 HA PHE A 15 13.281 -16.719 -0.378 1.00 51.30 H new ATOM 0 HB2 PHE A 15 11.093 -17.077 -0.031 1.00 51.35 H new ATOM 0 HB3 PHE A 15 10.984 -15.501 0.728 1.00 51.35 H new ATOM 0 HD1 PHE A 15 10.226 -13.537 -0.572 1.00 25.51 H new ATOM 0 HD2 PHE A 15 10.287 -17.438 -2.282 1.00 43.04 H new ATOM 0 HE1 PHE A 15 8.756 -12.764 -2.382 1.00 62.54 H new ATOM 0 HE2 PHE A 15 8.821 -16.668 -4.096 1.00 14.45 H new ATOM 0 HZ PHE A 15 8.047 -14.330 -4.146 1.00 20.21 H new ATOM 245 N LYS A 16 13.730 -14.201 -2.033 1.00 13.52 N ATOM 246 CA LYS A 16 13.993 -13.605 -3.337 1.00 42.03 C ATOM 247 C LYS A 16 14.279 -14.682 -4.379 1.00 41.33 C ATOM 248 O LYS A 16 13.994 -14.506 -5.564 1.00 54.33 O ATOM 249 CB LYS A 16 15.176 -12.638 -3.250 1.00 22.11 C ATOM 250 CG LYS A 16 16.073 -12.881 -2.048 1.00 70.24 C ATOM 251 CD LYS A 16 16.666 -14.280 -2.069 1.00 61.02 C ATOM 252 CE LYS A 16 18.018 -14.323 -1.374 1.00 0.44 C ATOM 253 NZ LYS A 16 18.959 -15.261 -2.046 1.00 54.23 N ATOM 0 H LYS A 16 14.207 -13.743 -1.257 1.00 13.52 H new ATOM 0 HA LYS A 16 13.104 -13.054 -3.643 1.00 42.03 H new ATOM 0 HB2 LYS A 16 15.771 -12.722 -4.160 1.00 22.11 H new ATOM 0 HB3 LYS A 16 14.797 -11.617 -3.210 1.00 22.11 H new ATOM 0 HG2 LYS A 16 16.876 -12.144 -2.037 1.00 70.24 H new ATOM 0 HG3 LYS A 16 15.500 -12.741 -1.131 1.00 70.24 H new ATOM 0 HD2 LYS A 16 15.982 -14.974 -1.580 1.00 61.02 H new ATOM 0 HD3 LYS A 16 16.775 -14.615 -3.101 1.00 61.02 H new ATOM 0 HE2 LYS A 16 18.451 -13.323 -1.360 1.00 0.44 H new ATOM 0 HE3 LYS A 16 17.883 -14.626 -0.336 1.00 0.44 H new ATOM 0 HZ1 LYS A 16 19.869 -15.261 -1.542 1.00 54.23 H new ATOM 0 HZ2 LYS A 16 18.558 -16.221 -2.037 1.00 54.23 H new ATOM 0 HZ3 LYS A 16 19.109 -14.957 -3.029 1.00 54.23 H new ATOM 267 N THR A 17 14.843 -15.799 -3.930 1.00 45.43 N ATOM 268 CA THR A 17 15.167 -16.904 -4.823 1.00 44.24 C ATOM 269 C THR A 17 13.923 -17.415 -5.540 1.00 14.41 C ATOM 270 O THR A 17 13.948 -17.671 -6.744 1.00 63.14 O ATOM 271 CB THR A 17 15.821 -18.071 -4.059 1.00 41.52 C ATOM 272 OG1 THR A 17 16.459 -18.963 -4.980 1.00 34.02 O ATOM 273 CG2 THR A 17 14.786 -18.830 -3.243 1.00 23.02 C ATOM 0 H THR A 17 15.085 -15.962 -2.953 1.00 45.43 H new ATOM 0 HA THR A 17 15.874 -16.519 -5.558 1.00 44.24 H new ATOM 0 HB THR A 17 16.566 -17.659 -3.378 1.00 41.52 H new ATOM 0 HG1 THR A 17 16.874 -19.701 -4.486 1.00 34.02 H new ATOM 0 HG21 THR A 17 15.271 -19.649 -2.712 1.00 23.02 H new ATOM 0 HG22 THR A 17 14.323 -18.155 -2.523 1.00 23.02 H new ATOM 0 HG23 THR A 17 14.021 -19.231 -3.908 1.00 23.02 H new ATOM 281 N LEU A 18 12.834 -17.560 -4.793 1.00 53.10 N ATOM 282 CA LEU A 18 11.577 -18.040 -5.358 1.00 1.23 C ATOM 283 C LEU A 18 10.741 -16.880 -5.889 1.00 70.24 C ATOM 284 O LEU A 18 9.773 -17.084 -6.623 1.00 51.03 O ATOM 285 CB LEU A 18 10.784 -18.814 -4.303 1.00 40.12 C ATOM 286 CG LEU A 18 10.528 -20.291 -4.606 1.00 54.54 C ATOM 287 CD1 LEU A 18 10.163 -21.041 -3.335 1.00 1.01 C ATOM 288 CD2 LEU A 18 9.429 -20.438 -5.649 1.00 14.05 C ATOM 0 H LEU A 18 12.796 -17.352 -3.795 1.00 53.10 H new ATOM 0 HA LEU A 18 11.811 -18.706 -6.189 1.00 1.23 H new ATOM 0 HB2 LEU A 18 11.316 -18.745 -3.354 1.00 40.12 H new ATOM 0 HB3 LEU A 18 9.822 -18.320 -4.165 1.00 40.12 H new ATOM 0 HG LEU A 18 11.444 -20.724 -5.008 1.00 54.54 H new ATOM 0 HD11 LEU A 18 9.984 -22.090 -3.570 1.00 1.01 H new ATOM 0 HD12 LEU A 18 10.981 -20.964 -2.619 1.00 1.01 H new ATOM 0 HD13 LEU A 18 9.261 -20.607 -2.903 1.00 1.01 H new ATOM 0 HD21 LEU A 18 9.260 -21.495 -5.853 1.00 14.05 H new ATOM 0 HD22 LEU A 18 8.509 -19.989 -5.274 1.00 14.05 H new ATOM 0 HD23 LEU A 18 9.730 -19.935 -6.568 1.00 14.05 H new ATOM 300 N LEU A 19 11.122 -15.663 -5.516 1.00 72.45 N ATOM 301 CA LEU A 19 10.409 -14.470 -5.958 1.00 14.33 C ATOM 302 C LEU A 19 10.318 -14.421 -7.480 1.00 33.15 C ATOM 303 O LEU A 19 9.279 -14.067 -8.038 1.00 65.33 O ATOM 304 CB LEU A 19 11.107 -13.213 -5.437 1.00 2.43 C ATOM 305 CG LEU A 19 10.376 -11.891 -5.674 1.00 54.01 C ATOM 306 CD1 LEU A 19 9.218 -11.739 -4.700 1.00 1.05 C ATOM 307 CD2 LEU A 19 11.338 -10.719 -5.549 1.00 50.22 C ATOM 0 H LEU A 19 11.920 -15.477 -4.909 1.00 72.45 H new ATOM 0 HA LEU A 19 9.398 -14.511 -5.554 1.00 14.33 H new ATOM 0 HB2 LEU A 19 11.268 -13.329 -4.365 1.00 2.43 H new ATOM 0 HB3 LEU A 19 12.091 -13.149 -5.902 1.00 2.43 H new ATOM 0 HG LEU A 19 9.973 -11.898 -6.687 1.00 54.01 H new ATOM 0 HD11 LEU A 19 8.710 -10.792 -4.884 1.00 1.05 H new ATOM 0 HD12 LEU A 19 8.516 -12.561 -4.839 1.00 1.05 H new ATOM 0 HD13 LEU A 19 9.597 -11.755 -3.678 1.00 1.05 H new ATOM 0 HD21 LEU A 19 10.800 -9.787 -5.721 1.00 50.22 H new ATOM 0 HD22 LEU A 19 11.771 -10.709 -4.549 1.00 50.22 H new ATOM 0 HD23 LEU A 19 12.133 -10.821 -6.288 1.00 50.22 H new