Finding intermodel H-bonds Finding intramodel H-bonds Constraints relaxed by 0.4 angstroms and 20 degrees Models used: #0 6pue_A.cif H-bonds (donor, acceptor, hydrogen, D..A dist, D-H..A dist): ARG 2.A NH1 ARG 179.A O no hydrogen 3.185 N/A ARG 2.A NH1 THR 180.A OG1 no hydrogen 2.955 N/A ARG 2.A NH2 LEU 177.A O no hydrogen 2.763 N/A ARG 2.A NH2 ARG 179.A O no hydrogen 2.856 N/A HIS 4.A N LEU 101.A O no hydrogen 3.135 N/A HIS 4.A ND1 ASP 30.A OD1 no hydrogen 2.624 N/A SER 5.A N ASP 30.A OD2 no hydrogen 2.893 N/A LEU 6.A N CYS 99.A O no hydrogen 2.981 N/A ARG 7.A N TYR 28.A O no hydrogen 2.954 N/A ARG 7.A NH2 SER 5.A OG no hydrogen 3.296 N/A TYR 8.A N ILE 97.A O no hydrogen 2.827 N/A PHE 9.A N VAL 26.A O no hydrogen 2.840 N/A ARG 10.A N ARG 95.A O no hydrogen 2.956 N/A LEU 11.A N ILE 24.A O no hydrogen 2.831 N/A GLY 12.A N TYR 93.A O no hydrogen 2.728 N/A VAL 13.A N GLU 22.A O no hydrogen 2.894 N/A SER 14.A N HIS 91.A O no hydrogen 2.979 N/A SER 14.A OG GLN 82.A OE1 no hydrogen 2.848 N/A SER 14.A OG GLY 89.A O no hydrogen 3.316 N/A SER 14.A OG HIS 91.A O no hydrogen 3.532 N/A ASP 15.A N SER 90.A OG no hydrogen 3.238 N/A VAL 20.A N ILE 17.A O no hydrogen 3.164 N/A PHE 23.A N SER 39.A OG no hydrogen 3.162 N/A ILE 24.A N LEU 11.A O no hydrogen 3.016 N/A SER 25.A N TYR 37.A O no hydrogen 2.768 N/A SER 25.A OG PHE 9.A O no hydrogen 2.814 N/A VAL 26.A N PHE 9.A O no hydrogen 3.071 N/A GLY 27.A N THR 35.A O no hydrogen 3.071 N/A TYR 28.A N ARG 7.A O no hydrogen 2.760 N/A VAL 29.A N HIS 32.A O no hydrogen 2.900 N/A ASP 30.A N SER 5.A O no hydrogen 2.964 N/A SER 31.A OG.A TYR 233.A OH no hydrogen 3.076 N/A HIS 32.A N VAL 29.A O no hydrogen 2.832 N/A HIS 32.A NE2 TYR 201.A OH no hydrogen 2.665 N/A ILE 34.A N GLY 27.A O no hydrogen 2.807 N/A THR 36.A N GLU 45.A O no hydrogen 2.896 N/A TYR 37.A N SER 25.A O no hydrogen 2.849 N/A TYR 37.A OH GLN 71.A OE1 no hydrogen 2.733 N/A SER 39.A N PHE 23.A O no hydrogen 2.916 N/A SER 39.A OG PHE 23.A O no hydrogen 3.460 N/A VAL 40.A N ASP 38.A OD1 no hydrogen 2.805 N/A THR 41.A N ASP 38.A OD1 no hydrogen 2.780 N/A THR 41.A OG1 GLN 43.A O no hydrogen 3.330 N/A ARG 42.A N ASP 38.A O no hydrogen 2.864 N/A GLN 43.A N THR 41.A OG1 no hydrogen 3.207 N/A LYS 44.A N THR 64.A OG1 no hydrogen 2.928 N/A LYS 44.A NZ HIS 59.A NE2 no hydrogen 3.370 N/A GLU 45.A N THR 36.A O no hydrogen 2.930 N/A ARG 47.A N ILE 34.A O no hydrogen 2.872 N/A ARG 47.A NH1 PRO 46.A O no hydrogen 2.941 N/A MET 51.A N ALA 48.A O no hydrogen 2.969 N/A ALA 52.A N ALA 48.A O no hydrogen 3.361 N/A GLU 53.A N PRO 49.A O no hydrogen 3.196 N/A ASN 54.A N MET 51.A O no hydrogen 3.326 N/A ASN 54.A ND2 TRP 50.A O no hydrogen 2.852 N/A LEU 55.A N MET 51.A O no hydrogen 3.212 N/A HIS 59.A N ALA 56.A O no hydrogen 2.872 N/A TRP 60.A NE1 LEU 55.A O no hydrogen 3.114 N/A GLU 61.A N PRO 57.A O no hydrogen 2.938 N/A ARG 62.A N ASP 58.A O no hydrogen 3.089 N/A TYR 63.A N HIS 59.A O no hydrogen 3.076 N/A THR 64.A N TRP 60.A O no hydrogen 2.932 N/A THR 64.A OG1 TRP 60.A O no hydrogen 2.592 N/A GLN 65.A N GLU 61.A O no hydrogen 3.297 N/A LEU 66.A N ARG 62.A O no hydrogen 3.084 N/A LEU 67.A N TYR 63.A O no hydrogen 2.857 N/A ARG 68.A N THR 64.A O no hydrogen 3.014 N/A ARG 68.A NE ARG 42.A O no hydrogen 3.051 N/A ARG 68.A NH2 ARG 42.A O no hydrogen 2.910 N/A GLY 69.A N GLN 65.A O no hydrogen 3.218 N/A TRP 70.A N LEU 66.A O no hydrogen 2.751 N/A GLN 71.A N LEU 67.A O no hydrogen 2.766 N/A GLN 72.A N ARG 68.A O no hydrogen 3.322 N/A MET 73.A N GLY 69.A O no hydrogen 2.941 N/A PHE 74.A N TRP 70.A O no hydrogen 2.890 N/A LYS 75.A N GLN 71.A O no hydrogen 3.022 N/A LYS 75.A NZ GLU 22.A OE2 no hydrogen 3.438 N/A VAL 76.A N GLN 72.A O no hydrogen 3.049 N/A GLU 77.A N MET 73.A O no hydrogen 2.878 N/A LEU 78.A N PHE 74.A O no hydrogen 2.913 N/A LYS 79.A N LYS 75.A O no hydrogen 2.968 N/A ARG 80.A N VAL 76.A O no hydrogen 3.070 N/A ARG 80.A NE HIS 84.A NE2.B no hydrogen 3.616 N/A LEU 81.A N GLU 77.A O no hydrogen 3.030 N/A GLN 82.A N LEU 78.A O no hydrogen 2.955 N/A GLN 82.A NE2 HIS 87.A O no hydrogen 2.873 N/A GLN 82.A NE2 GLY 89.A O no hydrogen 2.966 N/A ARG 83.A N LYS 79.A O no hydrogen 3.076 N/A ARG 83.A NH1 ARG 83.A O no hydrogen 3.321 N/A HIS 84.A N ARG 80.A O no hydrogen 3.022 N/A TYR 85.A N LEU 81.A O no hydrogen 2.844 N/A TYR 85.A OH ASP 134.A OD2 no hydrogen 2.635 N/A ASN 86.A N ARG 83.A O no hydrogen 3.135 N/A HIS 87.A N GLN 82.A O no hydrogen 2.981 N/A HIS 87.A ND1 TYR 115.A OH no hydrogen 2.874 N/A HIS 91.A N SER 14.A OG no hydrogen 2.890 N/A HIS 91.A ND1 ASP 116.A OD2 no hydrogen 2.558 N/A HIS 91.A NE2 SER 88.A O no hydrogen 2.862 N/A THR 92.A N ASP 116.A OD1 no hydrogen 2.949 N/A TYR 93.A N GLY 12.A O no hydrogen 2.832 N/A TYR 93.A OH GLU 77.A OE1 no hydrogen 2.790 N/A GLN 94.A N ALA 114.A O no hydrogen 2.869 N/A ARG 95.A N ARG 10.A O no hydrogen 3.079 N/A ARG 95.A NE TYR 113.A OH no hydrogen 2.885 N/A MET 96.A N GLN 112.A O no hydrogen 2.926 N/A ILE 97.A N TYR 8.A O no hydrogen 3.009 N/A GLY 98.A N PHE 110.A O no hydrogen 3.000 N/A CYS 99.A N LEU 6.A O no hydrogen 2.907 N/A GLU 100.A N THR 108.A O no hydrogen 3.001 N/A LEU 101.A N HIS 4.A O no hydrogen 2.884 N/A LEU 102.A N SER 106.A O no hydrogen 2.808 N/A GLU 103.A N THR 3.A OG1 no hydrogen 3.301 N/A GLY 105.A N LEU 102.A O no hydrogen 2.833 N/A SER 106.A N ASP 104.A OD1 no hydrogen 2.904 N/A SER 106.A OG ASP 104.A OD1 no hydrogen 2.714 N/A THR 108.A N GLU 100.A O no hydrogen 3.094 N/A THR 108.A OG1 GLU 100.A OE2 no hydrogen 3.045 N/A PHE 110.A N GLY 98.A O no hydrogen 2.896 N/A GLN 112.A N MET 96.A O no hydrogen 2.958 N/A TYR 113.A N LEU 121.A O no hydrogen 2.818 N/A ALA 114.A N GLN 94.A O no hydrogen 2.857 N/A TYR 115.A N GLN 118.A O no hydrogen 2.988 N/A TYR 115.A OH HIS 87.A ND1 no hydrogen 2.874 N/A ASP 116.A N THR 92.A O no hydrogen 2.879 N/A GLN 118.A N TYR 115.A O no hydrogen 3.132 N/A PHE 120.A N TYR 113.A O no hydrogen 2.836 N/A LEU 121.A N TYR 113.A O no hydrogen 3.320 N/A ILE 122.A N LEU 131.A O no hydrogen 3.073 N/A PHE 123.A N LEU 111.A O no hydrogen 2.979 N/A ASN 124.A N SER 129.A O no hydrogen 2.877 N/A LYS 125.A NZ GLU 159.A OE2 no hydrogen 2.870 N/A ASP 126.A N ASN 124.A OD1 no hydrogen 2.923 N/A THR 127.A N ASN 124.A OD1 no hydrogen 3.064 N/A THR 127.A OG1 SER 129.A OG no hydrogen 3.017 N/A SER 129.A N ASN 124.A O no hydrogen 3.256 N/A SER 129.A OG THR 127.A OG1 no hydrogen 3.017 N/A TRP 130.A N GLU 145.A OE2 no hydrogen 2.801 N/A LEU 131.A N ILE 122.A O no hydrogen 2.795 N/A VAL 133.A N PHE 120.A O no hydrogen 3.443 N/A ALA 137.A N ASP 134.A OD1 no hydrogen 2.996 N/A HIS 138.A N ASP 134.A O no hydrogen 2.789 N/A THR 139.A N ASN 135.A O no hydrogen 3.138 N/A THR 139.A OG1 ASN 135.A O no hydrogen 3.044 N/A ILE 140.A N VAL 136.A O no hydrogen 3.194 N/A LYS 141.A N ALA 137.A O no hydrogen 2.692 N/A LYS 141.A NZ TRP 130.A O no hydrogen 2.632 N/A LYS 141.A NZ GLU 145.A OE1 no hydrogen 3.527 N/A LYS 141.A NZ GLU 145.A OE2 no hydrogen 2.697 N/A GLN 142.A N HIS 138.A O no hydrogen 3.164 N/A ALA 143.A N THR 139.A O no hydrogen 3.327 N/A TRP 144.A N ILE 140.A O no hydrogen 2.844 N/A GLU 145.A N LYS 141.A O no hydrogen 2.789 N/A ALA 146.A N GLN 142.A O no hydrogen 3.143 N/A ASN 147.A N TRP 144.A O no hydrogen 3.269 N/A GLU 150.A N ASN 147.A O no hydrogen 3.033 N/A LEU 151.A N ASN 147.A O no hydrogen 3.444 N/A LEU 152.A N GLN 148.A O no hydrogen 3.073 N/A TYR 153.A N HIS 149.A O no hydrogen 2.887 N/A GLN 154.A N GLU 150.A O no hydrogen 2.942 N/A LYS 155.A N LEU 151.A O no hydrogen 3.008 N/A LYS 155.A NZ LYS 125.A O no hydrogen 2.932 N/A LYS 155.A NZ GLU 159.A OE2 no hydrogen 2.724 N/A ASN 156.A N LEU 152.A O no hydrogen 3.018 N/A TRP 157.A N TYR 153.A O no hydrogen 2.921 N/A LEU 158.A N GLN 154.A O no hydrogen 2.917 N/A GLU 159.A N LYS 155.A O no hydrogen 2.901 N/A GLU 160.A N ASN 156.A O no hydrogen 2.869 N/A GLU 161.A N ASN 156.A O no hydrogen 3.408 N/A CYS 162.A N TRP 157.A O no hydrogen 2.735 N/A ALA 164.A N GLU 160.A O no hydrogen 3.039 N/A TRP 165.A N GLU 161.A O no hydrogen 2.897 N/A LEU 166.A N CYS 162.A O no hydrogen 2.839 N/A LYS 167.A N ILE 163.A O no hydrogen 2.949 N/A ARG 168.A N ALA 164.A O no hydrogen 3.086 N/A ARG 168.A NE TYR 172.A OH no hydrogen 2.700 N/A PHE 169.A N TRP 165.A O no hydrogen 2.882 N/A LEU 170.A N LEU 166.A O no hydrogen 2.860 N/A GLU 171.A N LYS 167.A O no hydrogen 3.291 N/A TYR 172.A N ARG 168.A O no hydrogen 3.111 N/A GLY 173.A N PHE 169.A O no hydrogen 2.868 N/A LYS 174.A N GLU 171.A O no hydrogen 3.380 N/A THR 176.A N GLY 173.A O no hydrogen 2.905 N/A LEU 177.A N GLY 173.A O no hydrogen 2.758 N/A GLN 178.A N LYS 174.A O no hydrogen 2.955 N/A GLN 178.A NE2 LEU 170.A O no hydrogen 3.189 N/A ARG 179.A NE GLU 181.A OE2 no hydrogen 2.747 N/A ARG 179.A NH1 THR 176.A O no hydrogen 2.905 N/A ARG 179.A NH2 GLU 181.A OE2 no hydrogen 3.021 N/A ARG 179.A NH2 GLY 231.A O no hydrogen 3.408 N/A GLU 181.A N TYR 201.A O no hydrogen 2.769 N/A LEU 184.A N HIS 198.A O no hydrogen 2.894 N/A ARG 186.A N LYS 196.A O no hydrogen 2.905 N/A ASN 188.A N PHE 194.A O no hydrogen 3.024 N/A LYS 190.A N ALA 192.A O no hydrogen 3.216 N/A LEU 193.A N ILE 239.A O no hydrogen 2.599 N/A PHE 194.A N ASN 188.A O no hydrogen 2.864 N/A CYS 195.A N ALA 237.A O no hydrogen 2.846 N/A LYS 196.A N ARG 186.A O no hydrogen 2.804 N/A ALA 197.A N ALA 235.A O no hydrogen 2.904 N/A HIS 198.A N LEU 184.A O no hydrogen 3.104 N/A PHE 200.A N TYR 233.A O no hydrogen 3.440 N/A TYR 201.A N GLU 181.A O no hydrogen 2.987 N/A TYR 201.A OH HIS 32.A NE2 no hydrogen 2.665 N/A TYR 206.A N GLU 254.A O no hydrogen 3.067 N/A TYR 206.A OH GLU 215.A OE2 no hydrogen 2.992 N/A THR 208.A N HIS 252.A O no hydrogen 2.935 N/A THR 208.A OG1 GLU 215.A OE2 no hydrogen 3.385 N/A THR 208.A OG1 TYR 222.A OH no hydrogen 3.240 N/A TRP 209.A NE1 ALA 237.A O no hydrogen 2.946 N/A MET 210.A N SER 250.A O no hydrogen 2.902 N/A LYS 211.A N GLU 214.A O no hydrogen 2.799 N/A ASN 212.A N LEU 248.A O no hydrogen 2.641 N/A ASN 212.A ND2 ASN 247.A OD1 no hydrogen 2.586 N/A GLU 214.A N LYS 211.A O no hydrogen 3.001 N/A GLU 219.A N ILE 216.A O no hydrogen 3.174 N/A ILE 220.A N VAL 217.A O no hydrogen 3.295 N/A ASP 221.A N SER 238.A O no hydrogen 3.000 N/A TYR 222.A OH THR 208.A OG1 no hydrogen 3.240 N/A GLY 223.A N TRP 236.A O no hydrogen 2.888 N/A LEU 226.A N GLN 234.A O no hydrogen 2.765 N/A SER 228.A N THR 232.A O no hydrogen 2.948 N/A THR 232.A N ASP 230.A OD1 no hydrogen 3.019 N/A THR 232.A OG1 ASP 230.A OD1 no hydrogen 2.791 N/A TYR 233.A N PHE 200.A O no hydrogen 2.965 N/A GLN 234.A N LEU 226.A O no hydrogen 2.910 N/A GLN 234.A NE2 SER 228.A OG no hydrogen 2.996 N/A ALA 235.A N ALA 197.A O no hydrogen 2.902 N/A ALA 237.A N CYS 195.A O no hydrogen 2.970 N/A SER 238.A N ASP 221.A O no hydrogen 2.871 N/A ILE 239.A N LEU 193.A O no hydrogen 2.902 N/A LEU 241.A N THR 191.A O no hydrogen 3.065 N/A ASP 242.A N TYR 249.A OH no hydrogen 3.464 N/A GLN 244.A N ASP 242.A OD1 no hydrogen 3.145 N/A LEU 248.A N ASN 212.A OD1 no hydrogen 2.734 N/A SER 250.A N MET 210.A O no hydrogen 2.945 N/A SER 250.A OG HIS 252.A NE2 no hydrogen 3.156 N/A CYS 251.A N LEU 262.A O no hydrogen 2.868 N/A CYS 251.A SG THR 208.A O no hydrogen 3.901 N/A HIS 252.A N THR 208.A O no hydrogen 2.875 N/A HIS 252.A ND1 HIS 259.A NE2 no hydrogen 3.058 N/A HIS 252.A NE2 SER 250.A OG no hydrogen 3.156 N/A VAL 253.A N MET 260.A O no hydrogen 2.865 N/A GLU 254.A N TYR 206.A O no hydrogen 2.850 N/A HIS 255.A N VAL 258.A O no hydrogen 2.980 N/A HIS 255.A NE2 PRO 202.A O no hydrogen 2.799 N/A VAL 258.A N HIS 255.A O no hydrogen 2.932 N/A HIS 259.A NE2 HIS 252.A ND1 no hydrogen 3.058 N/A MET 260.A N VAL 253.A O no hydrogen 2.811 N/A LEU 262.A N CYS 251.A O no hydrogen 2.779 N/A GLN 263.A NE2 TYR 249.A O no hydrogen 3.670 N/A VAL 264.A N TYR 249.A O no hydrogen 2.951 N/A