USER MOD reduce.3.24.130724 H: found=0, std=0, add=184, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 183 hydrogens (9 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 19 THR OG1 : rot 34:sc= 0.936 USER MOD Set 1.2: A 21 LYS NZ :NH3+ 163:sc= -0.0366 (180deg=-0.242) USER MOD Single : A 1 FME CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- HETATM 1 N FME A 1 3.515 0.153 0.520 1.00 15.53 N HETATM 2 CN FME A 1 3.111 0.598 1.769 1.00 21.53 C HETATM 3 O1 FME A 1 2.099 1.227 1.967 1.00 33.12 O HETATM 4 CA FME A 1 2.515 0.250 -0.571 1.00 12.22 C HETATM 5 CB FME A 1 1.263 -0.611 -0.288 1.00 73.53 C HETATM 6 CG FME A 1 1.545 -2.116 -0.113 1.00 11.41 C HETATM 7 SD FME A 1 0.016 -3.049 -0.462 1.00 63.21 S HETATM 8 CE FME A 1 0.762 -4.694 -0.645 1.00 51.12 C HETATM 9 C FME A 1 2.221 1.691 -0.986 1.00 43.03 C HETATM 10 O FME A 1 2.424 2.639 -0.229 1.00 52.21 O HETATM 0 HG3 FME A 1 2.341 -2.431 -0.788 1.00 11.41 H new HETATM 0 HG2 FME A 1 1.888 -2.320 0.902 1.00 11.41 H new HETATM 0 HE3 FME A 1 -0.017 -5.424 -0.866 1.00 51.12 H new HETATM 0 HE2 FME A 1 1.485 -4.677 -1.461 1.00 51.12 H new HETATM 0 HE1 FME A 1 1.266 -4.970 0.281 1.00 51.12 H new HETATM 0 HCN FME A 1 3.745 0.366 2.625 1.00 21.53 H new HETATM 0 HB3 FME A 1 0.778 -0.238 0.614 1.00 73.53 H new HETATM 0 HB2 FME A 1 0.556 -0.480 -1.107 1.00 73.53 H new HETATM 0 HA FME A 1 2.966 -0.190 -1.460 1.00 12.22 H new HETATM 0 H FME A 1 4.450 -0.221 0.360 1.00 15.53 H new ATOM 20 N GLY A 2 1.713 1.836 -2.207 1.00 24.54 N ATOM 21 CA GLY A 2 1.366 3.150 -2.715 1.00 31.24 C ATOM 22 C GLY A 2 1.791 3.345 -4.157 1.00 35.14 C ATOM 23 O GLY A 2 1.185 4.129 -4.888 1.00 71.32 O ATOM 0 H GLY A 2 1.536 1.067 -2.853 1.00 24.54 H new ATOM 0 HA2 GLY A 2 0.289 3.294 -2.634 1.00 31.24 H new ATOM 0 HA3 GLY A 2 1.837 3.912 -2.094 1.00 31.24 H new ATOM 27 N ILE A 3 2.835 2.632 -4.566 1.00 14.32 N ATOM 28 CA ILE A 3 3.340 2.732 -5.930 1.00 34.25 C ATOM 29 C ILE A 3 2.692 1.688 -6.833 1.00 60.10 C ATOM 30 O ILE A 3 2.486 1.925 -8.024 1.00 31.04 O ATOM 31 CB ILE A 3 4.869 2.558 -5.978 1.00 1.24 C ATOM 32 CG1 ILE A 3 5.546 3.534 -5.013 1.00 14.22 C ATOM 33 CG2 ILE A 3 5.381 2.765 -7.395 1.00 44.41 C ATOM 34 CD1 ILE A 3 5.257 4.987 -5.321 1.00 73.43 C ATOM 0 H ILE A 3 3.347 1.979 -3.973 1.00 14.32 H new ATOM 0 HA ILE A 3 3.085 3.729 -6.289 1.00 34.25 H new ATOM 0 HB ILE A 3 5.114 1.542 -5.669 1.00 1.24 H new ATOM 0 HG12 ILE A 3 5.218 3.314 -3.997 1.00 14.22 H new ATOM 0 HG13 ILE A 3 6.624 3.372 -5.042 1.00 14.22 H new ATOM 0 HG21 ILE A 3 6.464 2.639 -7.413 1.00 44.41 H new ATOM 0 HG22 ILE A 3 4.919 2.034 -8.059 1.00 44.41 H new ATOM 0 HG23 ILE A 3 5.127 3.771 -7.730 1.00 44.41 H new ATOM 0 HD11 ILE A 3 5.769 5.621 -4.597 1.00 73.43 H new ATOM 0 HD12 ILE A 3 5.611 5.223 -6.325 1.00 73.43 H new ATOM 0 HD13 ILE A 3 4.183 5.165 -5.263 1.00 73.43 H new ATOM 46 N ILE A 4 2.372 0.533 -6.259 1.00 0.23 N ATOM 47 CA ILE A 4 1.745 -0.546 -7.012 1.00 11.14 C ATOM 48 C ILE A 4 0.285 -0.228 -7.315 1.00 34.21 C ATOM 49 O ILE A 4 -0.285 -0.739 -8.279 1.00 31.25 O ATOM 50 CB ILE A 4 1.820 -1.882 -6.249 1.00 63.03 C ATOM 51 CG1 ILE A 4 3.277 -2.246 -5.957 1.00 4.23 C ATOM 52 CG2 ILE A 4 1.143 -2.986 -7.047 1.00 60.14 C ATOM 53 CD1 ILE A 4 3.771 -1.736 -4.621 1.00 11.12 C ATOM 0 H ILE A 4 2.537 0.321 -5.275 1.00 0.23 H new ATOM 0 HA ILE A 4 2.296 -0.640 -7.948 1.00 11.14 H new ATOM 0 HB ILE A 4 1.295 -1.772 -5.300 1.00 63.03 H new ATOM 0 HG12 ILE A 4 3.385 -3.330 -5.985 1.00 4.23 H new ATOM 0 HG13 ILE A 4 3.909 -1.842 -6.747 1.00 4.23 H new ATOM 0 HG21 ILE A 4 1.204 -3.924 -6.495 1.00 60.14 H new ATOM 0 HG22 ILE A 4 0.096 -2.728 -7.209 1.00 60.14 H new ATOM 0 HG23 ILE A 4 1.643 -3.098 -8.009 1.00 60.14 H new ATOM 0 HD11 ILE A 4 4.811 -2.031 -4.481 1.00 11.12 H new ATOM 0 HD12 ILE A 4 3.696 -0.649 -4.596 1.00 11.12 H new ATOM 0 HD13 ILE A 4 3.163 -2.160 -3.822 1.00 11.12 H new ATOM 65 N ALA A 5 -0.315 0.620 -6.486 1.00 40.54 N ATOM 66 CA ALA A 5 -1.708 1.010 -6.668 1.00 22.10 C ATOM 67 C ALA A 5 -1.834 2.139 -7.686 1.00 31.45 C ATOM 68 O ALA A 5 -2.879 2.308 -8.312 1.00 50.43 O ATOM 69 CB ALA A 5 -2.317 1.426 -5.337 1.00 74.33 C ATOM 0 H ALA A 5 0.142 1.050 -5.682 1.00 40.54 H new ATOM 0 HA ALA A 5 -2.254 0.148 -7.052 1.00 22.10 H new ATOM 0 HB1 ALA A 5 -3.357 1.715 -5.487 1.00 74.33 H new ATOM 0 HB2 ALA A 5 -2.270 0.591 -4.638 1.00 74.33 H new ATOM 0 HB3 ALA A 5 -1.761 2.271 -4.931 1.00 74.33 H new ATOM 75 N GLY A 6 -0.762 2.909 -7.844 1.00 70.14 N ATOM 76 CA GLY A 6 -0.775 4.012 -8.787 1.00 4.52 C ATOM 77 C GLY A 6 -0.058 3.679 -10.080 1.00 73.52 C ATOM 78 O GLY A 6 -0.245 4.354 -11.093 1.00 3.02 O ATOM 0 H GLY A 6 0.115 2.789 -7.336 1.00 70.14 H new ATOM 0 HA2 GLY A 6 -1.807 4.285 -9.008 1.00 4.52 H new ATOM 0 HA3 GLY A 6 -0.306 4.883 -8.329 1.00 4.52 H new ATOM 82 N ILE A 7 0.764 2.635 -10.047 1.00 1.51 N ATOM 83 CA ILE A 7 1.511 2.214 -11.226 1.00 1.44 C ATOM 84 C ILE A 7 0.585 2.009 -12.419 1.00 75.31 C ATOM 85 O ILE A 7 0.966 2.256 -13.564 1.00 12.25 O ATOM 86 CB ILE A 7 2.289 0.911 -10.963 1.00 51.23 C ATOM 87 CG1 ILE A 7 3.147 0.550 -12.178 1.00 13.42 C ATOM 88 CG2 ILE A 7 1.329 -0.221 -10.631 1.00 75.11 C ATOM 89 CD1 ILE A 7 4.146 1.623 -12.552 1.00 73.20 C ATOM 0 H ILE A 7 0.929 2.066 -9.217 1.00 1.51 H new ATOM 0 HA ILE A 7 2.219 3.011 -11.453 1.00 1.44 H new ATOM 0 HB ILE A 7 2.948 1.065 -10.109 1.00 51.23 H new ATOM 0 HG12 ILE A 7 3.682 -0.377 -11.973 1.00 13.42 H new ATOM 0 HG13 ILE A 7 2.494 0.360 -13.030 1.00 13.42 H new ATOM 0 HG21 ILE A 7 1.894 -1.135 -10.448 1.00 75.11 H new ATOM 0 HG22 ILE A 7 0.757 0.037 -9.740 1.00 75.11 H new ATOM 0 HG23 ILE A 7 0.647 -0.377 -11.467 1.00 75.11 H new ATOM 0 HD11 ILE A 7 4.719 1.300 -13.421 1.00 73.20 H new ATOM 0 HD12 ILE A 7 3.617 2.546 -12.789 1.00 73.20 H new ATOM 0 HD13 ILE A 7 4.823 1.798 -11.716 1.00 73.20 H new ATOM 101 N ILE A 8 -0.634 1.556 -12.144 1.00 11.40 N ATOM 102 CA ILE A 8 -1.616 1.321 -13.195 1.00 32.51 C ATOM 103 C ILE A 8 -2.132 2.635 -13.770 1.00 53.11 C ATOM 104 O ILE A 8 -2.489 2.714 -14.946 1.00 2.01 O ATOM 105 CB ILE A 8 -2.809 0.497 -12.676 1.00 35.22 C ATOM 106 CG1 ILE A 8 -3.584 1.289 -11.620 1.00 45.12 C ATOM 107 CG2 ILE A 8 -2.329 -0.829 -12.104 1.00 53.21 C ATOM 108 CD1 ILE A 8 -4.783 0.550 -11.070 1.00 12.44 C ATOM 0 H ILE A 8 -0.965 1.345 -11.203 1.00 11.40 H new ATOM 0 HA ILE A 8 -1.110 0.759 -13.979 1.00 32.51 H new ATOM 0 HB ILE A 8 -3.478 0.289 -13.511 1.00 35.22 H new ATOM 0 HG12 ILE A 8 -2.912 1.537 -10.798 1.00 45.12 H new ATOM 0 HG13 ILE A 8 -3.917 2.231 -12.056 1.00 45.12 H new ATOM 0 HG21 ILE A 8 -3.184 -1.400 -11.741 1.00 53.21 H new ATOM 0 HG22 ILE A 8 -1.817 -1.397 -12.881 1.00 53.21 H new ATOM 0 HG23 ILE A 8 -1.642 -0.642 -11.279 1.00 53.21 H new ATOM 0 HD11 ILE A 8 -5.284 1.171 -10.327 1.00 12.44 H new ATOM 0 HD12 ILE A 8 -5.475 0.325 -11.881 1.00 12.44 H new ATOM 0 HD13 ILE A 8 -4.455 -0.379 -10.604 1.00 12.44 H new ATOM 120 N LYS A 9 -2.168 3.667 -12.934 1.00 31.13 N ATOM 121 CA LYS A 9 -2.637 4.981 -13.358 1.00 72.41 C ATOM 122 C LYS A 9 -1.564 5.708 -14.162 1.00 73.23 C ATOM 123 O LYS A 9 -1.858 6.649 -14.899 1.00 1.51 O ATOM 124 CB LYS A 9 -3.035 5.820 -12.142 1.00 41.30 C ATOM 125 CG LYS A 9 -4.167 6.794 -12.419 1.00 74.21 C ATOM 126 CD LYS A 9 -4.188 7.928 -11.408 1.00 31.43 C ATOM 127 CE LYS A 9 -5.572 8.547 -11.293 1.00 54.35 C ATOM 128 NZ LYS A 9 -5.586 9.706 -10.358 1.00 60.10 N ATOM 0 H LYS A 9 -1.878 3.619 -11.957 1.00 31.13 H new ATOM 0 HA LYS A 9 -3.510 4.840 -13.995 1.00 72.41 H new ATOM 0 HB2 LYS A 9 -3.331 5.153 -11.332 1.00 41.30 H new ATOM 0 HB3 LYS A 9 -2.165 6.377 -11.795 1.00 41.30 H new ATOM 0 HG2 LYS A 9 -4.058 7.203 -13.423 1.00 74.21 H new ATOM 0 HG3 LYS A 9 -5.119 6.264 -12.392 1.00 74.21 H new ATOM 0 HD2 LYS A 9 -3.874 7.554 -10.434 1.00 31.43 H new ATOM 0 HD3 LYS A 9 -3.470 8.693 -11.703 1.00 31.43 H new ATOM 0 HE2 LYS A 9 -5.908 8.871 -12.278 1.00 54.35 H new ATOM 0 HE3 LYS A 9 -6.279 7.793 -10.947 1.00 54.35 H new ATOM 0 HZ1 LYS A 9 -6.547 10.100 -10.307 1.00 60.10 H new ATOM 0 HZ2 LYS A 9 -5.290 9.392 -9.412 1.00 60.10 H new ATOM 0 HZ3 LYS A 9 -4.930 10.437 -10.701 1.00 60.10 H new ATOM 142 N VAL A 10 -0.320 5.264 -14.017 1.00 63.13 N ATOM 143 CA VAL A 10 0.797 5.871 -14.732 1.00 74.13 C ATOM 144 C VAL A 10 1.134 5.085 -15.994 1.00 74.32 C ATOM 145 O VAL A 10 1.317 5.662 -17.066 1.00 64.45 O ATOM 146 CB VAL A 10 2.052 5.957 -13.844 1.00 12.21 C ATOM 147 CG1 VAL A 10 3.200 6.603 -14.603 1.00 44.43 C ATOM 148 CG2 VAL A 10 1.748 6.725 -12.566 1.00 71.31 C ATOM 0 H VAL A 10 -0.060 4.486 -13.411 1.00 63.13 H new ATOM 0 HA VAL A 10 0.486 6.879 -15.007 1.00 74.13 H new ATOM 0 HB VAL A 10 2.353 4.946 -13.571 1.00 12.21 H new ATOM 0 HG11 VAL A 10 4.078 6.655 -13.959 1.00 44.43 H new ATOM 0 HG12 VAL A 10 3.432 6.008 -15.486 1.00 44.43 H new ATOM 0 HG13 VAL A 10 2.914 7.609 -14.908 1.00 44.43 H new ATOM 0 HG21 VAL A 10 2.646 6.776 -11.950 1.00 71.31 H new ATOM 0 HG22 VAL A 10 1.422 7.734 -12.817 1.00 71.31 H new ATOM 0 HG23 VAL A 10 0.958 6.215 -12.014 1.00 71.31 H new ATOM 158 N ILE A 11 1.213 3.765 -15.859 1.00 54.21 N ATOM 159 CA ILE A 11 1.526 2.900 -16.989 1.00 71.52 C ATOM 160 C ILE A 11 0.611 3.190 -18.174 1.00 45.14 C ATOM 161 O ILE A 11 1.002 3.022 -19.330 1.00 12.40 O ATOM 162 CB ILE A 11 1.400 1.412 -16.611 1.00 30.04 C ATOM 163 CG1 ILE A 11 1.960 0.530 -17.728 1.00 61.32 C ATOM 164 CG2 ILE A 11 -0.052 1.059 -16.327 1.00 74.31 C ATOM 165 CD1 ILE A 11 1.927 -0.948 -17.405 1.00 44.24 C ATOM 0 H ILE A 11 1.065 3.272 -14.978 1.00 54.21 H new ATOM 0 HA ILE A 11 2.558 3.110 -17.270 1.00 71.52 H new ATOM 0 HB ILE A 11 1.981 1.232 -15.706 1.00 30.04 H new ATOM 0 HG12 ILE A 11 1.390 0.707 -18.640 1.00 61.32 H new ATOM 0 HG13 ILE A 11 2.989 0.826 -17.932 1.00 61.32 H new ATOM 0 HG21 ILE A 11 -0.125 0.004 -16.061 1.00 74.31 H new ATOM 0 HG22 ILE A 11 -0.419 1.668 -15.501 1.00 74.31 H new ATOM 0 HG23 ILE A 11 -0.654 1.252 -17.215 1.00 74.31 H new ATOM 0 HD11 ILE A 11 2.339 -1.513 -18.241 1.00 44.24 H new ATOM 0 HD12 ILE A 11 2.521 -1.138 -16.511 1.00 44.24 H new ATOM 0 HD13 ILE A 11 0.897 -1.259 -17.230 1.00 44.24 H new ATOM 177 N LYS A 12 -0.608 3.629 -17.880 1.00 62.32 N ATOM 178 CA LYS A 12 -1.579 3.947 -18.921 1.00 23.45 C ATOM 179 C LYS A 12 -1.348 5.351 -19.469 1.00 15.33 C ATOM 180 O LYS A 12 -1.289 5.553 -20.682 1.00 35.53 O ATOM 181 CB LYS A 12 -3.002 3.829 -18.371 1.00 73.14 C ATOM 182 CG LYS A 12 -3.688 2.523 -18.734 1.00 10.01 C ATOM 183 CD LYS A 12 -4.502 1.979 -17.572 1.00 13.51 C ATOM 184 CE LYS A 12 -5.858 2.662 -17.474 1.00 72.21 C ATOM 185 NZ LYS A 12 -6.899 1.943 -18.260 1.00 30.34 N ATOM 0 H LYS A 12 -0.947 3.773 -16.929 1.00 62.32 H new ATOM 0 HA LYS A 12 -1.450 3.233 -19.735 1.00 23.45 H new ATOM 0 HB2 LYS A 12 -2.972 3.925 -17.286 1.00 73.14 H new ATOM 0 HB3 LYS A 12 -3.598 4.660 -18.748 1.00 73.14 H new ATOM 0 HG2 LYS A 12 -4.339 2.680 -19.594 1.00 10.01 H new ATOM 0 HG3 LYS A 12 -2.940 1.788 -19.031 1.00 10.01 H new ATOM 0 HD2 LYS A 12 -4.642 0.905 -17.696 1.00 13.51 H new ATOM 0 HD3 LYS A 12 -3.952 2.124 -16.642 1.00 13.51 H new ATOM 0 HE2 LYS A 12 -6.164 2.714 -16.429 1.00 72.21 H new ATOM 0 HE3 LYS A 12 -5.775 3.688 -17.834 1.00 72.21 H new ATOM 0 HZ1 LYS A 12 -7.808 2.439 -18.168 1.00 30.34 H new ATOM 0 HZ2 LYS A 12 -6.620 1.915 -19.261 1.00 30.34 H new ATOM 0 HZ3 LYS A 12 -6.997 0.972 -17.900 1.00 30.34 H new ATOM 199 N SER A 13 -1.218 6.319 -18.567 1.00 43.43 N ATOM 200 CA SER A 13 -0.996 7.706 -18.961 1.00 71.22 C ATOM 201 C SER A 13 0.265 7.834 -19.810 1.00 2.41 C ATOM 202 O SER A 13 0.328 8.650 -20.731 1.00 13.23 O ATOM 203 CB SER A 13 -0.885 8.598 -17.724 1.00 1.24 C ATOM 204 OG SER A 13 -0.551 9.928 -18.082 1.00 61.10 O ATOM 0 H SER A 13 -1.263 6.169 -17.559 1.00 43.43 H new ATOM 0 HA SER A 13 -1.849 8.030 -19.558 1.00 71.22 H new ATOM 0 HB2 SER A 13 -1.830 8.591 -17.181 1.00 1.24 H new ATOM 0 HB3 SER A 13 -0.127 8.198 -17.050 1.00 1.24 H new ATOM 0 HG SER A 13 -0.488 10.478 -17.274 1.00 61.10 H new ATOM 210 N LEU A 14 1.269 7.023 -19.493 1.00 54.54 N ATOM 211 CA LEU A 14 2.530 7.045 -20.226 1.00 0.01 C ATOM 212 C LEU A 14 2.338 6.550 -21.656 1.00 32.12 C ATOM 213 O LEU A 14 2.702 7.233 -22.614 1.00 32.24 O ATOM 214 CB LEU A 14 3.572 6.183 -19.511 1.00 42.04 C ATOM 215 CG LEU A 14 4.850 6.900 -19.073 1.00 14.02 C ATOM 216 CD1 LEU A 14 5.610 7.423 -20.282 1.00 12.44 C ATOM 217 CD2 LEU A 14 4.522 8.035 -18.114 1.00 53.42 C ATOM 0 H LEU A 14 1.234 6.343 -18.734 1.00 54.54 H new ATOM 0 HA LEU A 14 2.883 8.076 -20.263 1.00 0.01 H new ATOM 0 HB2 LEU A 14 3.106 5.742 -18.630 1.00 42.04 H new ATOM 0 HB3 LEU A 14 3.849 5.361 -20.171 1.00 42.04 H new ATOM 0 HG LEU A 14 5.486 6.184 -18.553 1.00 14.02 H new ATOM 0 HD11 LEU A 14 6.516 7.930 -19.951 1.00 12.44 H new ATOM 0 HD12 LEU A 14 5.877 6.590 -20.932 1.00 12.44 H new ATOM 0 HD13 LEU A 14 4.982 8.124 -20.831 1.00 12.44 H new ATOM 0 HD21 LEU A 14 5.443 8.534 -17.813 1.00 53.42 H new ATOM 0 HD22 LEU A 14 3.866 8.751 -18.609 1.00 53.42 H new ATOM 0 HD23 LEU A 14 4.022 7.634 -17.233 1.00 53.42 H new ATOM 229 N ILE A 15 1.762 5.360 -21.792 1.00 43.10 N ATOM 230 CA ILE A 15 1.519 4.776 -23.105 1.00 32.30 C ATOM 231 C ILE A 15 0.604 5.664 -23.941 1.00 35.12 C ATOM 232 O ILE A 15 0.663 5.650 -25.170 1.00 0.22 O ATOM 233 CB ILE A 15 0.890 3.374 -22.990 1.00 3.43 C ATOM 234 CG1 ILE A 15 1.802 2.448 -22.183 1.00 31.52 C ATOM 235 CG2 ILE A 15 0.628 2.796 -24.372 1.00 41.12 C ATOM 236 CD1 ILE A 15 1.097 1.219 -21.652 1.00 10.14 C ATOM 0 H ILE A 15 1.455 4.782 -21.009 1.00 43.10 H new ATOM 0 HA ILE A 15 2.488 4.692 -23.597 1.00 32.30 H new ATOM 0 HB ILE A 15 -0.063 3.460 -22.468 1.00 3.43 H new ATOM 0 HG12 ILE A 15 2.636 2.136 -22.811 1.00 31.52 H new ATOM 0 HG13 ILE A 15 2.224 3.005 -21.346 1.00 31.52 H new ATOM 0 HG21 ILE A 15 0.184 1.806 -24.274 1.00 41.12 H new ATOM 0 HG22 ILE A 15 -0.056 3.448 -24.916 1.00 41.12 H new ATOM 0 HG23 ILE A 15 1.568 2.719 -24.919 1.00 41.12 H new ATOM 0 HD11 ILE A 15 1.804 0.608 -21.090 1.00 10.14 H new ATOM 0 HD12 ILE A 15 0.280 1.523 -20.998 1.00 10.14 H new ATOM 0 HD13 ILE A 15 0.699 0.639 -22.485 1.00 10.14 H new ATOM 248 N GLU A 16 -0.241 6.436 -23.265 1.00 13.32 N ATOM 249 CA GLU A 16 -1.168 7.332 -23.946 1.00 55.01 C ATOM 250 C GLU A 16 -0.415 8.418 -24.708 1.00 43.14 C ATOM 251 O GLU A 16 -0.518 8.517 -25.931 1.00 11.54 O ATOM 252 CB GLU A 16 -2.127 7.972 -22.940 1.00 20.25 C ATOM 253 CG GLU A 16 -3.408 7.181 -22.731 1.00 43.14 C ATOM 254 CD GLU A 16 -4.386 7.342 -23.879 1.00 64.11 C ATOM 255 OE1 GLU A 16 -5.264 6.468 -24.036 1.00 63.33 O ATOM 256 OE2 GLU A 16 -4.273 8.341 -24.620 1.00 21.31 O ATOM 0 H GLU A 16 -0.303 6.459 -22.247 1.00 13.32 H new ATOM 0 HA GLU A 16 -1.743 6.743 -24.660 1.00 55.01 H new ATOM 0 HB2 GLU A 16 -1.617 8.080 -21.983 1.00 20.25 H new ATOM 0 HB3 GLU A 16 -2.381 8.976 -23.281 1.00 20.25 H new ATOM 0 HG2 GLU A 16 -3.164 6.125 -22.612 1.00 43.14 H new ATOM 0 HG3 GLU A 16 -3.884 7.505 -21.805 1.00 43.14 H new ATOM 263 N GLN A 17 0.342 9.230 -23.977 1.00 21.43 N ATOM 264 CA GLN A 17 1.112 10.309 -24.583 1.00 51.15 C ATOM 265 C GLN A 17 2.055 9.770 -25.654 1.00 52.12 C ATOM 266 O GLN A 17 2.408 10.477 -26.598 1.00 54.23 O ATOM 267 CB GLN A 17 1.910 11.058 -23.515 1.00 13.13 C ATOM 268 CG GLN A 17 2.889 10.176 -22.757 1.00 14.14 C ATOM 269 CD GLN A 17 3.952 10.975 -22.030 1.00 2.42 C ATOM 270 OE1 GLN A 17 4.812 11.599 -22.654 1.00 35.42 O ATOM 271 NE2 GLN A 17 3.900 10.962 -20.703 1.00 71.20 N ATOM 0 H GLN A 17 0.438 9.161 -22.964 1.00 21.43 H new ATOM 0 HA GLN A 17 0.412 10.999 -25.054 1.00 51.15 H new ATOM 0 HB2 GLN A 17 2.459 11.873 -23.988 1.00 13.13 H new ATOM 0 HB3 GLN A 17 1.217 11.510 -22.806 1.00 13.13 H new ATOM 0 HG2 GLN A 17 2.342 9.567 -22.037 1.00 14.14 H new ATOM 0 HG3 GLN A 17 3.369 9.490 -23.455 1.00 14.14 H new ATOM 0 HE21 GLN A 17 3.171 10.432 -20.226 1.00 71.20 H new ATOM 0 HE22 GLN A 17 4.589 11.482 -20.160 1.00 71.20 H new ATOM 280 N PHE A 18 2.460 8.514 -25.501 1.00 31.21 N ATOM 281 CA PHE A 18 3.363 7.880 -26.454 1.00 44.11 C ATOM 282 C PHE A 18 2.636 7.545 -27.753 1.00 40.40 C ATOM 283 O PHE A 18 3.086 7.905 -28.841 1.00 42.24 O ATOM 284 CB PHE A 18 3.965 6.609 -25.851 1.00 42.03 C ATOM 285 CG PHE A 18 5.368 6.791 -25.346 1.00 40.04 C ATOM 286 CD1 PHE A 18 6.444 6.269 -26.046 1.00 74.15 C ATOM 287 CD2 PHE A 18 5.611 7.484 -24.171 1.00 60.13 C ATOM 288 CE1 PHE A 18 7.736 6.435 -25.585 1.00 31.11 C ATOM 289 CE2 PHE A 18 6.901 7.653 -23.705 1.00 40.41 C ATOM 290 CZ PHE A 18 7.965 7.127 -24.412 1.00 54.30 C ATOM 0 H PHE A 18 2.177 7.915 -24.726 1.00 31.21 H new ATOM 0 HA PHE A 18 4.165 8.583 -26.678 1.00 44.11 H new ATOM 0 HB2 PHE A 18 3.333 6.271 -25.030 1.00 42.03 H new ATOM 0 HB3 PHE A 18 3.958 5.821 -26.604 1.00 42.03 H new ATOM 0 HD1 PHE A 18 6.271 5.726 -26.963 1.00 74.15 H new ATOM 0 HD2 PHE A 18 4.783 7.897 -23.613 1.00 60.13 H new ATOM 0 HE1 PHE A 18 8.566 6.024 -26.141 1.00 31.11 H new ATOM 0 HE2 PHE A 18 7.077 8.196 -22.788 1.00 40.41 H new ATOM 0 HZ PHE A 18 8.974 7.257 -24.048 1.00 54.30 H new ATOM 300 N THR A 19 1.508 6.853 -27.631 1.00 74.01 N ATOM 301 CA THR A 19 0.718 6.467 -28.794 1.00 0.52 C ATOM 302 C THR A 19 -0.050 7.658 -29.356 1.00 42.13 C ATOM 303 O THR A 19 -0.961 8.180 -28.716 1.00 14.11 O ATOM 304 CB THR A 19 -0.279 5.345 -28.449 1.00 22.12 C ATOM 305 OG1 THR A 19 -1.257 5.826 -27.520 1.00 44.41 O ATOM 306 CG2 THR A 19 0.443 4.144 -27.856 1.00 73.12 C ATOM 0 H THR A 19 1.121 6.548 -26.738 1.00 74.01 H new ATOM 0 HA THR A 19 1.419 6.102 -29.545 1.00 0.52 H new ATOM 0 HB THR A 19 -0.775 5.034 -29.369 1.00 22.12 H new ATOM 0 HG1 THR A 19 -1.444 6.771 -27.702 1.00 44.41 H new ATOM 0 HG21 THR A 19 -0.281 3.364 -27.620 1.00 73.12 H new ATOM 0 HG22 THR A 19 1.166 3.762 -28.577 1.00 73.12 H new ATOM 0 HG23 THR A 19 0.962 4.444 -26.946 1.00 73.12 H new ATOM 314 N GLY A 20 0.325 8.083 -30.559 1.00 53.33 N ATOM 315 CA GLY A 20 -0.340 9.210 -31.188 1.00 71.30 C ATOM 316 C GLY A 20 -1.590 8.799 -31.941 1.00 62.21 C ATOM 317 O GLY A 20 -1.740 9.104 -33.124 1.00 42.24 O ATOM 0 H GLY A 20 1.077 7.667 -31.109 1.00 53.33 H new ATOM 0 HA2 GLY A 20 -0.603 9.944 -30.426 1.00 71.30 H new ATOM 0 HA3 GLY A 20 0.351 9.698 -31.876 1.00 71.30 H new ATOM 321 N LYS A 21 -2.490 8.102 -31.255 1.00 43.32 N ATOM 322 CA LYS A 21 -3.733 7.648 -31.866 1.00 33.43 C ATOM 323 C LYS A 21 -4.467 8.806 -32.534 1.00 1.12 C ATOM 324 O LYS A 21 -5.361 9.411 -31.942 1.00 74.11 O ATOM 325 CB LYS A 21 -4.635 6.998 -30.813 1.00 3.51 C ATOM 326 CG LYS A 21 -4.352 5.522 -30.597 1.00 71.22 C ATOM 327 CD LYS A 21 -5.508 4.829 -29.896 1.00 15.44 C ATOM 328 CE LYS A 21 -5.119 3.439 -29.418 1.00 25.01 C ATOM 329 NZ LYS A 21 -4.120 3.491 -28.315 1.00 2.45 N ATOM 0 H LYS A 21 -2.381 7.839 -30.275 1.00 43.32 H new ATOM 0 HA LYS A 21 -3.485 6.910 -32.629 1.00 33.43 H new ATOM 0 HB2 LYS A 21 -4.513 7.525 -29.867 1.00 3.51 H new ATOM 0 HB3 LYS A 21 -5.676 7.120 -31.113 1.00 3.51 H new ATOM 0 HG2 LYS A 21 -4.168 5.042 -31.558 1.00 71.22 H new ATOM 0 HG3 LYS A 21 -3.445 5.408 -30.004 1.00 71.22 H new ATOM 0 HD2 LYS A 21 -5.832 5.430 -29.046 1.00 15.44 H new ATOM 0 HD3 LYS A 21 -6.356 4.756 -30.577 1.00 15.44 H new ATOM 0 HE2 LYS A 21 -6.009 2.910 -29.077 1.00 25.01 H new ATOM 0 HE3 LYS A 21 -4.709 2.869 -30.252 1.00 25.01 H new ATOM 0 HZ1 LYS A 21 -4.094 2.573 -27.827 1.00 2.45 H new ATOM 0 HZ2 LYS A 21 -3.180 3.702 -28.707 1.00 2.45 H new ATOM 0 HZ3 LYS A 21 -4.387 4.235 -27.639 1.00 2.45 H new TER 343 LYS A 21