Finding intermodel H-bonds Finding intramodel H-bonds Constraints relaxed by 0.4 angstroms and 20 degrees Models used: #0 3kpu_A.cif H-bonds (donor, acceptor, hydrogen, D..A dist, D-H..A dist): TYR 4.A OH ALA 163.A O no hydrogen 2.441 N/A TYR 4.A OH TYR 199.A OH no hydrogen 2.885 N/A GLN 5.A N SER 2.A O no hydrogen 3.053 N/A ARG 6.A N ALA 3.A O no hydrogen 3.111 N/A GLU 8.A N ALA 201.A O no hydrogen 3.179 N/A ARG 10.A NH1 GLY 96.A O no hydrogen 3.135 N/A ARG 10.A NH2 GLY 96.A O no hydrogen 3.495 N/A TYR 12.A N GLU 8.A O no hydrogen 2.966 N/A LEU 13.A N PRO 9.A O no hydrogen 2.961 N/A ARG 14.A N ARG 10.A O no hydrogen 2.822 N/A ASN 15.A N ALA 11.A O no hydrogen 2.865 N/A ASN 15.A ND2 LEU 200.A O no hydrogen 2.924 N/A ASN 16.A ND2 TYR 12.A O no hydrogen 2.895 N/A TYR 17.A N LEU 13.A O no hydrogen 2.877 N/A TYR 17.A OH TYR 62.A OH no hydrogen 2.909 N/A ARG 21.A NE LEU 239.A O no hydrogen 2.975 N/A ARG 21.A NH1 ASN 16.A OD1 no hydrogen 3.039 N/A ARG 21.A NH1 ASP 244.A OD2 no hydrogen 2.677 N/A ARG 21.A NH2 LEU 239.A O no hydrogen 2.958 N/A ARG 21.A NH2 ASP 244.A OD1 no hydrogen 3.130 N/A ARG 21.A NH2 ASP 244.A OD2 no hydrogen 3.305 N/A GLY 22.A N ALA 18.A O no hydrogen 2.930 N/A ASP 23.A N PRO 20.A O no hydrogen 3.120 N/A CYS 25.A N ASP 23.A OD2 no hydrogen 3.211 N/A GLY 29.A N ASN 26.A O no hydrogen 3.200 N/A TRP 33.A N GLY 29.A O no hydrogen 3.189 N/A LYS 34.A N VAL 30.A O no hydrogen 2.877 N/A LYS 34.A NZ TYR 62.A OH no hydrogen 2.838 N/A LEU 35.A N GLY 31.A O no hydrogen 3.028 N/A ARG 36.A N PRO 32.A O no hydrogen 2.671 N/A ARG 36.A NH2 PRO 27.A O no hydrogen 2.496 N/A CYS 37.A N TRP 33.A O no hydrogen 2.869 N/A CYS 37.A SG TRP 33.A O no hydrogen 3.520 N/A LEU 38.A N LYS 34.A O no hydrogen 3.070 N/A ALA 39.A N LEU 35.A O no hydrogen 3.024 N/A GLN 40.A N ARG 36.A O no hydrogen 2.978 N/A THR 41.A N CYS 37.A O no hydrogen 3.235 N/A THR 41.A OG1 CYS 37.A O no hydrogen 2.816 N/A PHE 42.A N LEU 38.A O no hydrogen 3.211 N/A ALA 43.A N ALA 39.A O no hydrogen 2.881 N/A ALA 43.A N GLN 40.A O no hydrogen 3.158 N/A THR 44.A N THR 41.A O no hydrogen 3.183 N/A THR 44.A OG1 THR 41.A O no hydrogen 2.709 N/A GLY 45.A N PHE 42.A O no hydrogen 3.177 N/A GLU 46.A N THR 44.A OG1 no hydrogen 3.016 N/A ARG 50.A N ASP 153.A OD1 no hydrogen 2.643 N/A THR 51.A N ASP 153.A OD1 no hydrogen 3.155 N/A LEU 52.A N ASP 73.A O no hydrogen 2.905 N/A ILE 53.A N ALA 154.A O no hydrogen 3.106 N/A ASP 54.A N THR 75.A O no hydrogen 2.883 N/A ILE 55.A N VAL 156.A O no hydrogen 2.692 N/A GLY 56.A N THR 77.A OG1 no hydrogen 3.247 N/A SER 57.A N THR 77.A O no hydrogen 2.619 N/A SER 57.A OG ASP 54.A O no hydrogen 3.296 N/A SER 57.A OG ASP 54.A OD2 no hydrogen 2.639 N/A SER 57.A OG THR 77.A O no hydrogen 3.016 N/A GLY 58.A N ASP 78.A OD1 no hydrogen 3.049 N/A THR 60.A N SER 57.A O no hydrogen 3.420 N/A THR 60.A OG1 SER 57.A O no hydrogen 3.349 N/A THR 60.A OG1 GLN 63.A OE1 no hydrogen 2.750 N/A TYR 62.A OH TYR 17.A OH no hydrogen 2.909 N/A GLN 63.A N GLN 63.A OE1 no hydrogen 2.884 N/A GLN 63.A NE2 ASP 54.A OD2 no hydrogen 2.756 N/A GLN 63.A NE2 SER 57.A O no hydrogen 3.336 N/A GLN 63.A NE2 THR 60.A O no hydrogen 3.198 N/A LEU 64.A N VAL 61.A O no hydrogen 2.867 N/A LEU 65.A N TYR 62.A O no hydrogen 3.311 N/A SER 66.A OG GLU 111.A OE2 no hydrogen 2.789 N/A CYS 68.A N LEU 64.A O no hydrogen 2.880 N/A CYS 68.A SG LEU 65.A O no hydrogen 3.338 N/A CYS 68.A SG GLN 123.A OE1 no hydrogen 3.936 N/A HIS 70.A N ALA 67.A O no hydrogen 2.885 N/A ASP 73.A N ARG 50.A O no hydrogen 2.939 N/A ILE 74.A N ARG 127.A O no hydrogen 2.730 N/A THR 75.A N LEU 52.A O no hydrogen 2.866 N/A MET 76.A N ARG 130.A O no hydrogen 2.915 N/A THR 77.A N SER 57.A OG no hydrogen 3.108 N/A THR 77.A OG1 ASP 54.A O no hydrogen 2.632 N/A ASP 78.A N LEU 132.A O no hydrogen 2.995 N/A LEU 80.A N ASP 78.A OD2 no hydrogen 2.998 N/A ARG 84.A N LEU 80.A O no hydrogen 3.284 N/A ARG 84.A NH1 ASP 78.A O no hydrogen 2.989 N/A ARG 84.A NH2 GLU 81.A OE2 no hydrogen 3.214 N/A GLN 85.A N GLU 81.A O no hydrogen 2.948 N/A GLU 86.A N VAL 82.A O no hydrogen 2.937 N/A LEU 87.A N ASN 83.A O no hydrogen 2.918 N/A GLY 88.A N ARG 84.A O no hydrogen 2.923 N/A ARG 89.A N GLN 85.A O no hydrogen 2.923 N/A ARG 89.A NE GLU 86.A OE2 no hydrogen 3.258 N/A ARG 89.A NH2 GLU 86.A OE1 no hydrogen 3.308 N/A TRP 90.A N GLU 86.A O no hydrogen 3.352 N/A TRP 90.A N LEU 87.A O no hydrogen 2.873 N/A LEU 91.A N LEU 87.A O no hydrogen 2.841 N/A GLN 92.A N GLY 88.A O no hydrogen 2.872 N/A GLU 93.A N TRP 90.A O no hydrogen 3.362 N/A GLU 94.A N ARG 89.A O no hydrogen 2.842 N/A SER 101.A N ASN 99.A OD1 no hydrogen 2.939 N/A SER 101.A OG ASN 99.A OD1 no hydrogen 2.582 N/A TYR 103.A N TRP 100.A O no hydrogen 2.833 N/A TYR 103.A OH TYR 17.A O no hydrogen 2.867 N/A SER 104.A N TRP 100.A O no hydrogen 3.079 N/A SER 104.A OG TRP 100.A O no hydrogen 3.337 N/A SER 104.A OG GLU 121.A OE2 no hydrogen 2.666 N/A GLN 105.A N SER 101.A O no hydrogen 2.825 N/A HIS 106.A N MET 102.A O no hydrogen 3.110 N/A ALA 107.A N TYR 103.A O no hydrogen 2.863 N/A CYS 108.A N SER 104.A O no hydrogen 3.016 N/A CYS 108.A SG SER 104.A O no hydrogen 3.420 N/A LEU 109.A N GLN 105.A O no hydrogen 2.848 N/A ILE 110.A N HIS 106.A O no hydrogen 2.817 N/A GLU 111.A N ALA 107.A O no hydrogen 2.756 N/A GLY 112.A N CYS 108.A O no hydrogen 3.291 N/A CYS 116.A SG GLN 118.A OE1 no hydrogen 3.827 N/A GLN 118.A N GLN 118.A OE1 no hydrogen 2.796 N/A ASP 119.A N CYS 116.A O no hydrogen 3.089 N/A LYS 120.A N CYS 116.A O no hydrogen 3.254 N/A LYS 120.A NZ LEU 65.A O no hydrogen 3.251 N/A LYS 120.A NZ GLU 111.A OE1 no hydrogen 2.752 N/A LYS 120.A NZ GLU 111.A OE2 no hydrogen 3.094 N/A LYS 120.A NZ GLU 115.A OE1 no hydrogen 3.306 N/A GLU 121.A N TRP 117.A O no hydrogen 3.034 N/A ARG 122.A N GLN 118.A O no hydrogen 3.024 N/A ARG 122.A NH2 ASP 119.A OD1 no hydrogen 2.844 N/A GLN 123.A N ASP 119.A O no hydrogen 2.921 N/A LEU 124.A N LYS 120.A O no hydrogen 3.053 N/A ARG 125.A N GLU 121.A O no hydrogen 2.861 N/A ARG 125.A NE TRP 90.A O no hydrogen 2.774 N/A ARG 125.A NH1 GLU 121.A OE1 no hydrogen 3.332 N/A ARG 125.A NH2 TRP 90.A O no hydrogen 3.022 N/A ALA 126.A N ARG 122.A O no hydrogen 3.009 N/A ARG 127.A N GLN 123.A O no hydrogen 2.926 N/A ARG 127.A N LEU 124.A O no hydrogen 3.068 N/A ARG 127.A NH1 CYS 68.A O no hydrogen 3.073 N/A VAL 128.A N LEU 124.A O no hydrogen 3.026 N/A LYS 129.A N ILE 74.A O no hydrogen 2.897 N/A LYS 129.A NZ ALA 126.A O no hydrogen 2.930 N/A ARG 130.A NH1 ASP 73.A OD2 no hydrogen 2.839 N/A ARG 130.A NH1 THR 75.A OG1 no hydrogen 2.623 N/A ARG 130.A NH2 ASP 73.A OD1 no hydrogen 2.820 N/A ARG 130.A NH2 ASP 73.A OD2 no hydrogen 3.244 N/A LEU 132.A N MET 76.A O no hydrogen 2.678 N/A ILE 134.A N ASP 78.A O no hydrogen 3.100 N/A ASP 135.A N PRO 141.A O no hydrogen 3.016 N/A HIS 137.A N ASP 135.A OD1 no hydrogen 2.697 N/A GLN 138.A N ASP 135.A O no hydrogen 2.888 N/A GLN 138.A NE2 ASP 135.A OD2 no hydrogen 3.236 N/A GLY 143.A N GLN 140.A O no hydrogen 2.845 N/A ALA 152.A N LEU 181.A O no hydrogen 2.935 N/A LEU 155.A N HIS 187.A O no hydrogen 2.719 N/A VAL 156.A N ILE 53.A O no hydrogen 2.959 N/A SER 157.A N LEU 189.A O no hydrogen 2.898 N/A SER 157.A OG ILE 55.A O no hydrogen 3.074 N/A PHE 159.A N ILE 191.A O no hydrogen 2.654 N/A GLU 162.A N GLU 162.A OE1 no hydrogen 2.707 N/A VAL 164.A N LEU 161.A O no hydrogen 3.077 N/A SER 165.A OG LEU 161.A O no hydrogen 2.816 N/A SER 170.A N ASP 167.A OD1 no hydrogen 2.939 N/A PHE 171.A N ASP 167.A O no hydrogen 2.918 N/A GLN 172.A N LEU 168.A O no hydrogen 2.777 N/A GLN 172.A NE2 ALA 219.A O no hydrogen 3.503 N/A ARG 173.A N ALA 169.A O no hydrogen 2.864 N/A ALA 174.A N SER 170.A O no hydrogen 2.790 N/A LEU 175.A N PHE 171.A O no hydrogen 2.967 N/A ASP 176.A N GLN 172.A O no hydrogen 3.040 N/A HIS 177.A N ARG 173.A O no hydrogen 2.744 N/A HIS 177.A ND1 VAL 136.A O no hydrogen 2.628 N/A ILE 178.A N ALA 174.A O no hydrogen 2.974 N/A THR 179.A N LEU 175.A O no hydrogen 2.881 N/A THR 179.A OG1 LEU 175.A O no hydrogen 2.594 N/A THR 179.A OG1 TYR 225.A OH no hydrogen 3.003 N/A THR 180.A OG1 HIS 177.A O no hydrogen 2.978 N/A LEU 181.A N ILE 178.A O no hydrogen 3.014 N/A LEU 182.A N THR 179.A O no hydrogen 3.004 N/A ARG 183.A N ALA 152.A O no hydrogen 3.033 N/A ARG 183.A NE PRO 184.A O no hydrogen 2.681 N/A GLY 185.A N LYS 256.A O no hydrogen 2.802 N/A GLY 186.A N ARG 183.A O no hydrogen 2.979 N/A HIS 187.A N ASP 153.A O no hydrogen 3.377 N/A LEU 188.A N ALA 254.A O no hydrogen 2.766 N/A LEU 189.A N LEU 155.A O no hydrogen 2.933 N/A LEU 190.A N ALA 252.A O no hydrogen 2.854 N/A ILE 191.A N SER 157.A O no hydrogen 2.782 N/A GLY 192.A N PHE 250.A O no hydrogen 3.281 N/A ALA 193.A N GLU 162.A OE2 no hydrogen 2.916 N/A LEU 194.A N GLY 248.A O no hydrogen 2.901 N/A GLU 195.A N VAL 211.A O no hydrogen 2.926 N/A SER 197.A N ASP 245.A OD2 no hydrogen 2.869 N/A SER 197.A OG ASP 245.A OD1 no hydrogen 2.800 N/A SER 197.A OG ASP 245.A OD2 no hydrogen 3.554 N/A TRP 198.A N ASP 245.A OD2 no hydrogen 3.409 N/A TYR 199.A N LEU 206.A O no hydrogen 3.193 N/A TYR 199.A OH TYR 4.A OH no hydrogen 2.885 N/A LEU 200.A N VAL 243.A O no hydrogen 2.841 N/A ALA 201.A N ALA 204.A O no hydrogen 2.791 N/A GLU 203.A N GLU 8.A OE2 no hydrogen 2.820 N/A ALA 204.A N ALA 201.A O no hydrogen 3.139 N/A LEU 206.A N TYR 199.A O no hydrogen 2.947 N/A VAL 208.A N SER 197.A O no hydrogen 2.697 N/A VAL 209.A N GLU 162.A O no hydrogen 3.265 N/A SER 212.A N GLU 215.A OE2 no hydrogen 2.722 N/A GLU 215.A N SER 212.A OG no hydrogen 2.890 N/A VAL 216.A N SER 212.A O no hydrogen 2.958 N/A ARG 217.A N GLU 213.A O no hydrogen 2.928 N/A ARG 217.A NE GLU 214.A OE2 no hydrogen 3.065 N/A GLU 218.A N GLU 214.A O no hydrogen 3.032 N/A ALA 219.A N GLU 215.A O no hydrogen 2.968 N/A LEU 220.A N VAL 216.A O no hydrogen 3.205 N/A VAL 221.A N ARG 217.A O no hydrogen 3.089 N/A ARG 222.A N GLU 218.A O no hydrogen 2.742 N/A SER 223.A N ALA 219.A O no hydrogen 2.996 N/A SER 223.A N LEU 220.A O no hydrogen 3.219 N/A SER 223.A OG GLN 172.A OE1 no hydrogen 3.018 N/A SER 223.A OG ASP 176.A OD1 no hydrogen 2.629 N/A SER 223.A OG ALA 219.A O no hydrogen 3.369 N/A GLY 224.A N VAL 221.A O no hydrogen 2.820 N/A TYR 225.A N LEU 220.A O no hydrogen 2.805 N/A TYR 225.A OH THR 179.A OG1 no hydrogen 3.003 N/A LYS 226.A N GLN 255.A O no hydrogen 2.681 N/A ARG 228.A N TRP 253.A O no hydrogen 2.892 N/A ARG 228.A NH1 GLN 255.A OE1 no hydrogen 2.786 N/A ASP 229.A N TRP 253.A O no hydrogen 3.153 N/A ARG 231.A N PHE 251.A O no hydrogen 2.858 N/A ARG 231.A NE ASP 229.A OD2 no hydrogen 2.641 N/A ARG 231.A NH1 GLN 40.A OE1 no hydrogen 2.641 N/A THR 232.A OG1 GLU 213.A OE2 no hydrogen 2.613 N/A TYR 233.A N VAL 249.A O no hydrogen 2.733 N/A TYR 233.A OH ASN 28.A O no hydrogen 2.675 N/A MET 235.A N LYS 247.A O no hydrogen 2.775 N/A LEU 239.A N PRO 236.A O no hydrogen 3.063 N/A GLN 240.A N ALA 237.A O no hydrogen 2.790 N/A VAL 246.A N ASP 244.A OD1 no hydrogen 3.127 N/A LYS 247.A N LEU 194.A O no hydrogen 3.083 N/A LYS 247.A NZ GLU 195.A O no hydrogen 3.268 N/A LYS 247.A NZ ASP 245.A O no hydrogen 3.117 N/A VAL 249.A N TYR 233.A O no hydrogen 2.738 N/A PHE 250.A N GLY 192.A O no hydrogen 2.975 N/A PHE 251.A N ARG 231.A O no hydrogen 2.836 N/A ALA 252.A N LEU 190.A O no hydrogen 2.800 N/A TRP 253.A N ASP 229.A O no hydrogen 2.755 N/A TRP 253.A NE1 HIS 187.A ND1 no hydrogen 3.143 N/A ALA 254.A N LEU 188.A O no hydrogen 2.814 N/A GLN 255.A N LYS 226.A O no hydrogen 2.801 N/A GLN 255.A NE2 GLY 185.A O no hydrogen 2.912 N/A LYS 256.A N GLY 186.A O no hydrogen 3.100 N/A LYS 256.A NZ THR 179.A O no hydrogen 2.760 N/A LYS 256.A NZ LEU 182.A O no hydrogen 2.966 N/A VAL 257.A N GLY 224.A O no hydrogen 3.157 N/A