Finding intermodel H-bonds Finding intramodel H-bonds Constraints relaxed by 0.4 angstroms and 20 degrees Models used: #0 3pke_A.cif H-bonds (donor, acceptor, hydrogen, D..A dist, D-H..A dist): ARG 3.A NH1 VAL 120.A O no hydrogen 2.829 N/A ARG 3.A NH1 ASP 125.A OD2 no hydrogen 2.661 N/A ARG 3.A NH2 VAL 120.A O no hydrogen 3.346 N/A LEU 6.A N GLU 109.A OE2 no hydrogen 2.818 N/A GLY 9.A N ASP 117.A OD2 no hydrogen 2.790 N/A VAL 10.A N SER 118.A OG no hydrogen 2.995 N/A SER 12.A OG ASP 74.A OD1 no hydrogen 2.665 N/A ARG 15.A NH1 ASP 74.A OD1 no hydrogen 2.826 N/A ARG 15.A NH1 ASP 77.A OD2 no hydrogen 2.708 N/A ARG 15.A NH2 ASP 74.A OD1 no hydrogen 3.425 N/A ARG 15.A NH2 ASP 74.A OD2 no hydrogen 2.977 N/A ILE 21.A N PRO 18.A O no hydrogen 3.148 N/A ARG 23.A NH1 VAL 17.A O no hydrogen 3.560 N/A ARG 23.A NH1 PRO 18.A O no hydrogen 2.903 N/A ARG 23.A NH1 ILE 21.A O no hydrogen 2.820 N/A ARG 23.A NH2 VAL 17.A O no hydrogen 2.853 N/A TYR 26.A OH SER 92.A O no hydrogen 2.607 N/A VAL 27.A N PRO 24.A O no hydrogen 3.281 N/A GLY 28.A N GLY 95.A O no hydrogen 3.370 N/A LYS 29.A N TYR 26.A O no hydrogen 2.986 N/A LYS 29.A NZ GLU 25.A O no hydrogen 2.891 N/A GLN 33.A N GLU 25.A OE1 no hydrogen 2.734 N/A GLY 35.A N GLU 37.A OE1 no hydrogen 2.897 N/A SER 36.A N GLU 37.A OE2 no hydrogen 3.196 N/A SER 36.A OG GLU 37.A OE2 no hydrogen 3.499 N/A GLU 37.A N ASN 212.A O no hydrogen 3.270 N/A GLN 41.A N GLY 231.A O no hydrogen 2.898 N/A GLN 41.A NE2 PRO 38.A O no hydrogen 3.239 N/A GLN 41.A NE2 TRP 39.A O no hydrogen 3.280 N/A GLU 44.A N GLU 44.A OE1 no hydrogen 2.842 N/A VAL 45.A N THR 42.A OG1 no hydrogen 3.220 N/A ILE 46.A N THR 42.A O no hydrogen 3.003 N/A GLU 47.A N PRO 43.A O no hydrogen 3.030 N/A LYS 48.A N GLU 44.A O no hydrogen 3.225 N/A LYS 48.A NZ GLY 136.A O no hydrogen 2.805 N/A MET 49.A N VAL 45.A O no hydrogen 2.840 N/A ARG 50.A N ILE 46.A O no hydrogen 2.976 N/A ARG 50.A NE GLU 279.A OE2 no hydrogen 2.878 N/A ARG 50.A NH1 GLU 47.A OE1 no hydrogen 2.872 N/A ARG 50.A NH2 GLU 279.A OE1 no hydrogen 2.912 N/A VAL 51.A N GLU 47.A O no hydrogen 3.438 N/A ALA 52.A N LYS 48.A O no hydrogen 2.968 N/A GLY 53.A N MET 49.A O no hydrogen 2.821 N/A ARG 54.A N ARG 50.A O no hydrogen 3.062 N/A ILE 55.A N VAL 51.A O no hydrogen 3.100 N/A ALA 56.A N ALA 52.A O no hydrogen 2.925 N/A ALA 57.A N GLY 53.A O no hydrogen 2.883 N/A GLY 58.A N ARG 54.A O no hydrogen 2.900 N/A ALA 59.A N ILE 55.A O no hydrogen 2.961 N/A LEU 60.A N ALA 56.A O no hydrogen 2.888 N/A ALA 61.A N ALA 57.A O no hydrogen 2.942 N/A GLU 62.A N GLY 58.A O no hydrogen 2.954 N/A ALA 63.A N ALA 59.A O no hydrogen 2.952 N/A GLY 64.A N LEU 60.A O no hydrogen 2.724 N/A LYS 65.A N ALA 61.A O no hydrogen 2.957 N/A LYS 65.A NZ GLU 62.A OE1 no hydrogen 3.390 N/A LYS 65.A NZ GLU 62.A OE2 no hydrogen 3.453 N/A ALA 66.A N ALA 63.A O no hydrogen 3.047 N/A VAL 67.A N GLY 64.A O no hydrogen 3.057 N/A GLY 70.A N ILE 121.A O no hydrogen 2.807 N/A VAL 71.A N ALA 68.A O no hydrogen 3.185 N/A THR 72.A N GLU 75.A OE1 no hydrogen 2.806 N/A THR 73.A N THR 119.A O no hydrogen 3.022 N/A THR 73.A OG1 ASP 117.A O no hydrogen 3.296 N/A ASP 74.A N ASP 117.A O no hydrogen 2.956 N/A GLU 75.A N THR 72.A OG1 no hydrogen 3.065 N/A LEU 76.A N THR 72.A O no hydrogen 3.274 N/A ASP 77.A N THR 73.A O no hydrogen 2.983 N/A ARG 78.A N ASP 74.A O no hydrogen 2.914 N/A ILE 79.A N GLU 75.A O no hydrogen 3.148 N/A ALA 80.A N LEU 76.A O no hydrogen 2.964 N/A HIS 81.A N ASP 77.A O no hydrogen 2.717 N/A HIS 81.A ND1 SER 102.A OG no hydrogen 2.719 N/A HIS 81.A NE2 PRO 16.A O no hydrogen 2.871 N/A GLU 82.A N ARG 78.A O no hydrogen 2.939 N/A TYR 83.A N ILE 79.A O no hydrogen 2.939 N/A LEU 84.A N ALA 80.A O no hydrogen 2.983 N/A VAL 85.A N HIS 81.A O no hydrogen 2.864 N/A ASP 86.A N GLU 82.A O no hydrogen 2.863 N/A ASN 87.A N TYR 83.A O no hydrogen 3.185 N/A ASN 87.A N LEU 84.A O no hydrogen 3.056 N/A ASN 87.A ND2 TYR 83.A O no hydrogen 2.971 N/A GLY 88.A N VAL 85.A O no hydrogen 2.961 N/A ALA 89.A N LEU 84.A O no hydrogen 2.948 N/A TYR 90.A N TYR 134.A O no hydrogen 2.907 N/A TYR 90.A OH LEU 94.A O no hydrogen 2.713 N/A SER 92.A N THR 132.A O no hydrogen 3.014 N/A SER 92.A OG HIS 139.A ND1 no hydrogen 2.818 N/A THR 93.A OG1 LYS 101.A O no hydrogen 2.887 N/A LEU 94.A N PRO 91.A O no hydrogen 2.884 N/A GLY 95.A N PHE 99.A O no hydrogen 2.758 N/A TYR 96.A N THR 93.A O no hydrogen 3.001 N/A TYR 96.A OH GLU 34.A OE2 no hydrogen 2.561 N/A LYS 97.A NZ TYR 96.A OH no hydrogen 3.495 N/A PHE 99.A N TYR 96.A O no hydrogen 2.759 N/A LYS 101.A NZ SER 12.A O no hydrogen 2.925 N/A LYS 101.A NZ SER 12.A OG no hydrogen 2.839 N/A SER 102.A N ASP 77.A OD1 no hydrogen 2.807 N/A SER 102.A OG HIS 81.A ND1 no hydrogen 2.719 N/A CYS 103.A N ASP 77.A OD1 no hydrogen 3.135 N/A CYS 103.A SG ASP 77.A OD1 no hydrogen 3.545 N/A CYS 104.A N ASP 130.A O no hydrogen 2.936 N/A THR 105.A N GLY 114.A O no hydrogen 2.973 N/A SER 106.A N ASN 128.A O no hydrogen 2.774 N/A ASN 108.A N ILE 126.A O no hydrogen 3.029 N/A ASN 108.A ND2 ASP 125.A OD1 no hydrogen 3.012 N/A GLU 109.A N GLU 109.A OE1 no hydrogen 2.785 N/A VAL 110.A N LEU 107.A O no hydrogen 2.814 N/A ILE 111.A N VAL 256.A O no hydrogen 2.738 N/A GLY 114.A N SER 106.A OG no hydrogen 3.134 N/A ASP 117.A N THR 73.A OG1 no hydrogen 2.903 N/A SER 118.A N VAL 10.A O no hydrogen 3.102 N/A THR 119.A N ASP 117.A OD1 no hydrogen 2.878 N/A THR 119.A OG1 ASP 117.A OD1 no hydrogen 2.582 N/A THR 119.A OG1 ASP 117.A OD2 no hydrogen 3.455 N/A ILE 121.A N VAL 71.A O no hydrogen 2.851 N/A THR 122.A N ASP 125.A OD2 no hydrogen 2.835 N/A GLY 124.A N ALA 148.A O no hydrogen 2.836 N/A ASP 125.A N THR 122.A O no hydrogen 3.096 N/A ILE 126.A N ASN 108.A OD1 no hydrogen 2.961 N/A VAL 127.A N PHE 146.A O no hydrogen 2.805 N/A ASN 128.A N SER 106.A O no hydrogen 2.939 N/A ASN 128.A ND2 ASN 143.A OD1 no hydrogen 3.009 N/A ASN 128.A ND2 THR 145.A OG1 no hydrogen 3.179 N/A ASN 128.A ND2 GLN 266.A O no hydrogen 2.907 N/A ILE 129.A N ALA 144.A O no hydrogen 2.957 N/A ASP 130.A N CYS 104.A O no hydrogen 2.853 N/A VAL 131.A N THR 142.A O no hydrogen 2.978 N/A ALA 133.A N GLY 140.A O no hydrogen 2.868 N/A TYR 134.A N TYR 90.A O no hydrogen 2.814 N/A ILE 135.A N VAL 138.A O no hydrogen 3.019 N/A VAL 138.A N ILE 135.A O no hydrogen 3.241 N/A HIS 139.A N GLY 207.A O no hydrogen 2.965 N/A HIS 139.A ND1 SER 92.A OG no hydrogen 2.818 N/A GLY 140.A N ALA 133.A O no hydrogen 2.902 N/A ASP 141.A N THR 270.A OG1 no hydrogen 3.035 N/A THR 142.A N VAL 131.A O no hydrogen 3.071 N/A THR 142.A OG1 GLU 268.A O no hydrogen 2.771 N/A ASN 143.A N GLU 268.A O no hydrogen 3.023 N/A ASN 143.A ND2 ASP 130.A OD2 no hydrogen 3.008 N/A ALA 144.A N ILE 129.A O no hydrogen 3.135 N/A THR 145.A OG1 GLN 266.A O no hydrogen 2.662 N/A PHE 146.A N VAL 127.A O no hydrogen 2.844 N/A ALA 148.A N ASP 125.A O no hydrogen 2.880 N/A ARG 156.A N ALA 152.A O no hydrogen 2.798 N/A ARG 156.A NH2 ASP 153.A OD1 no hydrogen 3.508 N/A LEU 157.A N ASP 153.A O no hydrogen 2.926 N/A LEU 158.A N GLU 154.A O no hydrogen 3.109 N/A VAL 159.A N HIS 155.A O no hydrogen 3.032 N/A ASP 160.A N ARG 156.A O no hydrogen 2.889 N/A ARG 161.A N LEU 157.A O no hydrogen 2.795 N/A ARG 161.A NH1 TYR 195.A OH no hydrogen 2.872 N/A THR 162.A N LEU 158.A O no hydrogen 2.829 N/A THR 162.A OG1 LEU 158.A O no hydrogen 2.758 N/A ARG 163.A N VAL 159.A O no hydrogen 2.967 N/A GLU 164.A N ASP 160.A O no hydrogen 2.977 N/A ALA 165.A N ARG 161.A O no hydrogen 2.836 N/A THR 166.A N THR 162.A O no hydrogen 2.926 N/A THR 166.A OG1 THR 162.A O no hydrogen 2.872 N/A MET 167.A N ARG 163.A O no hydrogen 2.898 N/A ARG 168.A N GLU 164.A O no hydrogen 2.778 N/A ARG 168.A NE GLU 164.A OE2 no hydrogen 2.738 N/A ARG 168.A NH2 GLU 164.A OE2 no hydrogen 3.496 N/A ALA 169.A N ALA 165.A O no hydrogen 2.961 N/A ILE 170.A N THR 166.A O no hydrogen 2.921 N/A ASN 171.A N MET 167.A O no hydrogen 2.946 N/A THR 172.A N ARG 168.A O no hydrogen 3.155 N/A THR 172.A N ALA 169.A O no hydrogen 3.112 N/A THR 172.A OG1 ALA 169.A O no hydrogen 2.751 N/A VAL 173.A N ILE 170.A O no hydrogen 3.050 N/A GLY 176.A N MET 228.A O no hydrogen 2.700 N/A ARG 177.A N LYS 174.A O no hydrogen 3.170 N/A ARG 177.A NH1 THR 172.A O no hydrogen 2.845 N/A LEU 179.A N THR 226.A O no hydrogen 2.871 N/A VAL 181.A N ALA 178.A O no hydrogen 3.084 N/A ILE 182.A N LEU 179.A O no hydrogen 3.134 N/A ARG 184.A N SER 180.A O no hydrogen 3.105 N/A ARG 184.A NE ASP 220.A OD2 no hydrogen 2.945 N/A ARG 184.A NH2 SER 180.A OG no hydrogen 3.301 N/A ARG 184.A NH2 ASP 220.A OD2 no hydrogen 2.969 N/A VAL 185.A N VAL 181.A O no hydrogen 2.926 N/A ILE 186.A N ILE 182.A O no hydrogen 3.013 N/A GLU 187.A N GLY 183.A O no hydrogen 2.884 N/A SER 188.A N ARG 184.A O no hydrogen 2.937 N/A TYR 189.A N VAL 185.A O no hydrogen 3.157 N/A ALA 190.A N ILE 186.A O no hydrogen 2.870 N/A ASN 191.A N GLU 187.A O no hydrogen 2.853 N/A ARG 192.A N SER 188.A O no hydrogen 3.326 N/A ARG 192.A N TYR 189.A O no hydrogen 3.072 N/A PHE 193.A N ALA 190.A O no hydrogen 3.082 N/A GLY 194.A N ASN 191.A O no hydrogen 3.085 N/A TYR 195.A N ALA 190.A O no hydrogen 3.198 N/A ASN 196.A N ASN 241.A O no hydrogen 2.989 N/A ASN 196.A ND2 GLY 243.A O no hydrogen 2.754 N/A VAL 198.A N MET 239.A O no hydrogen 3.041 N/A THR 202.A OG1 GLY 203.A O no hydrogen 2.899 N/A GLY 203.A N VAL 216.A O no hydrogen 2.969 N/A HIS 204.A N THR 235.A OG1 no hydrogen 3.043 N/A HIS 204.A ND1 GLY 205.A O no hydrogen 3.137 N/A GLY 205.A N LEU 214.A O no hydrogen 2.845 N/A ILE 206.A N THR 233.A O no hydrogen 3.225 N/A GLY 207.A N THR 209.A O no hydrogen 2.886 N/A THR 209.A OG1 GLU 37.A OE1 no hydrogen 2.686 N/A HIS 211.A N GLU 34.A OE1 no hydrogen 2.952 N/A ASN 212.A N GLY 205.A O no hydrogen 3.031 N/A LEU 214.A N ASN 212.A OD1 no hydrogen 3.058 N/A VAL 216.A N GLY 203.A O no hydrogen 2.916 N/A ASP 220.A N GLU 187.A OE1 no hydrogen 2.820 N/A ALA 223.A N GLN 221.A OE1 no hydrogen 2.864 N/A VAL 224.A N GLN 221.A O no hydrogen 3.378 N/A GLU 225.A N GLU 225.A OE1 no hydrogen 2.650 N/A MET 228.A N ARG 177.A O no hydrogen 2.864 N/A GLY 231.A N VAL 273.A O no hydrogen 2.813 N/A MET 232.A N GLN 229.A O no hydrogen 3.015 N/A THR 233.A OG1 ILE 206.A O no hydrogen 2.704 N/A PHE 234.A N LEU 271.A O no hydrogen 3.030 N/A THR 235.A N HIS 204.A O no hydrogen 2.793 N/A THR 235.A OG1 HIS 204.A O no hydrogen 3.554 N/A THR 235.A OG1 GLU 237.A OE2 no hydrogen 3.073 N/A THR 235.A OG1 GLU 268.A OE1 no hydrogen 3.520 N/A ILE 236.A N HIS 269.A O no hydrogen 3.131 N/A GLU 237.A N HIS 218.A NE2 no hydrogen 2.951 N/A ILE 240.A N ALA 265.A O no hydrogen 2.835 N/A ASN 241.A N ASN 196.A O no hydrogen 2.767 N/A ASN 241.A ND2 ALA 244.A O no hydrogen 3.083 N/A LEU 242.A N TRP 263.A O no hydrogen 3.064 N/A ALA 244.A N ASP 260.A OD2 no hydrogen 2.923 N/A TYR 247.A OH ASP 200.A OD2 no hydrogen 2.777 N/A GLU 248.A N VAL 257.A O no hydrogen 2.874 N/A TRP 250.A N THR 255.A O no hydrogen 2.884 N/A GLY 253.A N TRP 250.A O no hydrogen 2.884 N/A TRP 254.A N ASP 252.A OD1 no hydrogen 2.771 N/A THR 255.A N ASP 252.A OD1 no hydrogen 2.766 N/A THR 255.A OG1 ASP 252.A OD1 no hydrogen 3.381 N/A THR 255.A OG1 ASP 252.A OD2 no hydrogen 2.820 N/A VAL 256.A N CYS 112.A O no hydrogen 3.182 N/A VAL 257.A N GLU 248.A O no hydrogen 2.904 N/A THR 258.A N GLU 109.A O no hydrogen 3.038 N/A THR 258.A OG1 LYS 262.A O no hydrogen 2.793 N/A LYS 259.A N ASP 246.A O no hydrogen 2.883 N/A ARG 261.A N THR 258.A O no hydrogen 3.203 N/A ARG 261.A NH1 GLU 248.A OE1 no hydrogen 3.242 N/A ARG 261.A NH2 GLU 248.A OE1 no hydrogen 3.064 N/A ARG 261.A NH2 THR 258.A O no hydrogen 2.983 N/A LYS 262.A N ASP 260.A OD1 no hydrogen 2.926 N/A THR 264.A N ASN 108.A O no hydrogen 3.026 N/A THR 264.A OG1 ILE 240.A O no hydrogen 3.234 N/A THR 264.A OG1 ASN 241.A OD1 no hydrogen 2.701 N/A ALA 265.A N ILE 240.A O no hydrogen 2.953 N/A GLN 266.A N THR 145.A OG1 no hydrogen 3.112 N/A GLN 266.A NE2 GLU 237.A O no hydrogen 2.849 N/A GLU 268.A N ASN 143.A O no hydrogen 2.919 N/A HIS 269.A N ILE 236.A O no hydrogen 3.241 N/A HIS 269.A ND1 THR 282.A OG1 no hydrogen 2.717 N/A THR 270.A N THR 282.A OG1 no hydrogen 3.030 N/A THR 270.A OG1 ASP 141.A O no hydrogen 2.775 N/A LEU 271.A N PHE 234.A O no hydrogen 2.852 N/A LEU 272.A N GLU 279.A O no hydrogen 2.800 N/A VAL 273.A N MET 232.A O no hydrogen 2.937 N/A THR 274.A N GLY 277.A O no hydrogen 2.951 N/A THR 276.A N THR 274.A OG1 no hydrogen 3.238 N/A GLY 277.A N THR 274.A OG1 no hydrogen 2.898 N/A GLU 279.A N LEU 272.A O no hydrogen 2.804 N/A LEU 281.A N THR 270.A O no hydrogen 2.838 N/A THR 282.A OG1 HIS 269.A ND1 no hydrogen 2.717 N/A