Finding intermodel H-bonds Finding intramodel H-bonds Constraints relaxed by 0.4 angstroms and 20 degrees Models used: #0 2pke_A.cif H-bonds (donor, acceptor, hydrogen, D..A dist, D-H..A dist): ILE 4.A N PHE 166.A O no hydrogen 3.115 N/A ARG 7.A N GLN 13.A OE1 no hydrogen 2.819 N/A ARG 7.A NH1 ALA 117.A O no hydrogen 3.402 N/A GLN 10.A NE2 ILE 12.A O no hydrogen 2.850 N/A GLN 10.A NE2 ASP 118.A O no hydrogen 2.900 N/A ALA 11.A N ASP 221.A OD1 no hydrogen 2.755 N/A ILE 12.A N ASP 221.A OD1 no hydrogen 3.061 N/A GLN 13.A N ARG 172.A O no hydrogen 2.802 N/A GLN 13.A NE2 ARG 7.A O no hydrogen 2.798 N/A LEU 14.A N ARG 172.A O no hydrogen 3.233 N/A VAL 15.A N ALA 120.A O no hydrogen 2.825 N/A GLY 16.A N VAL 174.A O no hydrogen 2.770 N/A PHE 17.A N VAL 122.A O no hydrogen 2.776 N/A ASP 18.A N ILE 175.A O no hydrogen 2.808 N/A ASP 21.A N TRP 24.A O no hydrogen 2.746 N/A THR 22.A N GLY 19.A O no hydrogen 2.961 N/A THR 22.A OG1 ASP 18.A OD2 no hydrogen 2.983 N/A THR 22.A OG1 ASN 177.A OD1 no hydrogen 3.042 N/A LEU 23.A N GLY 19.A O no hydrogen 2.809 N/A TRP 24.A N GLY 19.A O no hydrogen 3.391 N/A TRP 24.A NE1 ASP 20.A OD1 no hydrogen 2.844 N/A LYS 25.A N GLU 103.A O no hydrogen 2.993 N/A SER 26.A N ASP 21.A OD1 no hydrogen 3.154 N/A GLU 27.A N ASP 21.A OD1 no hydrogen 2.741 N/A TYR 29.A N SER 26.A O no hydrogen 2.992 N/A TYR 30.A N SER 26.A O no hydrogen 3.277 N/A ARG 31.A N GLU 27.A O no hydrogen 2.804 N/A ARG 31.A NH1 GLU 27.A OE2 no hydrogen 3.426 N/A THR 32.A N ASP 28.A O no hydrogen 3.052 N/A THR 32.A OG1 ASP 28.A O no hydrogen 3.051 N/A ALA 33.A N TYR 29.A O no hydrogen 3.010 N/A GLU 34.A N TYR 30.A O no hydrogen 3.029 N/A ALA 35.A N ARG 31.A O no hydrogen 2.969 N/A ASP 36.A N THR 32.A O no hydrogen 2.831 N/A PHE 37.A N ALA 33.A O no hydrogen 2.922 N/A GLU 38.A N GLU 34.A O no hydrogen 2.966 N/A ALA 39.A N ALA 35.A O no hydrogen 2.983 N/A ILE 40.A N ASP 36.A O no hydrogen 2.860 N/A LEU 41.A N PHE 37.A O no hydrogen 2.949 N/A SER 42.A N GLU 38.A O no hydrogen 2.789 N/A SER 42.A OG ALA 39.A O no hydrogen 2.658 N/A GLY 43.A N ILE 40.A O no hydrogen 3.372 N/A TYR 44.A N LEU 41.A O no hydrogen 2.641 N/A TYR 44.A OH ASP 86.A OD2 no hydrogen 2.670 N/A LEU 45.A N LEU 41.A O no hydrogen 3.118 N/A HIS 49.A N GLN 47.A OE1 no hydrogen 2.940 N/A LEU 50.A N GLN 47.A O no hydrogen 3.289 N/A VAL 53.A N HIS 49.A O no hydrogen 3.130 N/A GLU 54.A N LEU 50.A O no hydrogen 2.846 N/A ARG 55.A N LEU 51.A O no hydrogen 2.894 N/A ARG 56.A N ALA 52.A O no hydrogen 3.265 N/A ARG 56.A NH1 GLU 72.A OE1 no hydrogen 3.343 N/A ASN 57.A N VAL 53.A O no hydrogen 2.938 N/A ASN 57.A ND2 SER 70.A OG no hydrogen 2.978 N/A ASN 57.A ND2 GLU 72.A OE1 no hydrogen 2.973 N/A LEU 58.A N GLU 54.A O no hydrogen 2.915 N/A ILE 60.A N ASN 57.A O no hydrogen 2.979 N/A PHE 61.A N ASN 57.A O no hydrogen 2.824 N/A GLY 62.A N LEU 58.A O no hydrogen 2.829 N/A TYR 63.A OH GLU 153.A OE2 no hydrogen 2.582 N/A THR 68.A OG1 ALA 65.A O no hydrogen 3.014 N/A LEU 69.A N LYS 66.A O no hydrogen 3.311 N/A SER 70.A N GLY 67.A O no hydrogen 2.883 N/A SER 70.A OG GLY 67.A O no hydrogen 3.131 N/A GLU 72.A N LEU 69.A O no hydrogen 3.103 N/A THR 73.A N SER 70.A O no hydrogen 2.871 N/A THR 73.A OG1 SER 70.A O no hydrogen 2.622 N/A ILE 75.A N ILE 71.A O no hydrogen 3.009 N/A GLU 76.A N GLU 72.A O no hydrogen 3.159 N/A LEU 77.A N THR 73.A O no hydrogen 2.771 N/A THR 78.A N ALA 74.A O no hydrogen 2.958 N/A THR 78.A OG1 ALA 74.A O no hydrogen 2.756 N/A GLU 79.A N GLU 76.A O no hydrogen 3.158 N/A ALA 80.A N ILE 75.A O no hydrogen 2.658 N/A ARG 81.A N THR 78.A O no hydrogen 2.861 N/A ARG 81.A NH1 GLU 79.A O no hydrogen 3.109 N/A ILE 82.A N THR 78.A OG1 no hydrogen 3.040 N/A GLU 83.A N TYR 44.A OH no hydrogen 2.865 N/A ILE 87.A N GLU 83.A O no hydrogen 3.034 N/A GLN 88.A N.A ALA 84.A O no hydrogen 2.825 N/A GLN 88.A N.B ALA 84.A O no hydrogen 2.887 N/A GLN 88.A NE2.B GLU 92.A OE2 no hydrogen 2.978 N/A ARG 89.A N ARG 85.A O no hydrogen 3.104 N/A ILE 90.A N ASP 86.A O no hydrogen 2.971 N/A VAL 91.A N ILE 87.A O no hydrogen 2.913 N/A GLU 92.A N GLN 88.A O.A no hydrogen 2.994 N/A GLU 92.A N GLN 88.A O.B no hydrogen 2.975 N/A ILE 93.A N ARG 89.A O no hydrogen 3.092 N/A GLY 94.A N ILE 90.A O no hydrogen 3.138 N/A ARG 95.A N VAL 91.A O no hydrogen 2.842 N/A ARG 95.A NE GLU 92.A OE1 no hydrogen 2.792 N/A ARG 95.A NH2 GLU 92.A OE1 no hydrogen 3.377 N/A ARG 95.A NH2 GLU 92.A OE2 no hydrogen 3.181 N/A ALA 96.A N GLU 92.A O no hydrogen 2.782 N/A THR 97.A N ILE 93.A O no hydrogen 2.996 N/A THR 97.A OG1 ILE 93.A O no hydrogen 2.905 N/A LEU 98.A N GLY 94.A O no hydrogen 2.957 N/A GLN 99.A N ALA 96.A O no hydrogen 3.310 N/A HIS 100.A N THR 97.A O no hydrogen 3.079 N/A HIS 100.A ND1 PRO 101.A O no hydrogen 2.790 N/A ILE 105.A N LEU 23.A O no hydrogen 3.002 N/A VAL 108.A N ILE 105.A O no hydrogen 3.145 N/A ARG 109.A NH1 ASP 143.A OD1 no hydrogen 3.112 N/A ARG 109.A NH2 ASP 143.A OD1 no hydrogen 3.388 N/A ARG 109.A NH2 ASP 143.A OD2 no hydrogen 2.775 N/A GLU 110.A N GLU 110.A OE1 no hydrogen 2.861 N/A ALA 111.A N GLY 107.A O no hydrogen 3.091 N/A VAL 112.A N VAL 108.A O no hydrogen 2.905 N/A ALA 113.A N ARG 109.A O no hydrogen 3.016 N/A ALA 114.A N GLU 110.A O no hydrogen 2.951 N/A ILE 115.A N ALA 111.A O no hydrogen 2.920 N/A ALA 116.A N VAL 112.A O no hydrogen 2.795 N/A ALA 117.A N ALA 113.A O no hydrogen 3.243 N/A ALA 117.A N ALA 114.A O no hydrogen 3.391 N/A ASP 118.A N ILE 115.A O no hydrogen 2.919 N/A TYR 119.A N ILE 115.A O no hydrogen 3.046 N/A TYR 119.A OH ASP 221.A OD2 no hydrogen 2.718 N/A ALA 120.A N GLN 13.A O no hydrogen 3.115 N/A VAL 122.A N VAL 15.A O no hydrogen 2.936 N/A LEU 123.A N ARG 147.A O no hydrogen 3.102 N/A ILE 124.A N PHE 17.A O no hydrogen 2.837 N/A THR 125.A N GLU 149.A O no hydrogen 2.914 N/A THR 125.A OG1 LYS 126.A O no hydrogen 3.216 N/A LYS 126.A NZ TYR 63.A OH no hydrogen 3.475 N/A LYS 126.A NZ GLU 153.A OE1 no hydrogen 2.809 N/A LYS 126.A NZ SER 181.A OG no hydrogen 3.027 N/A GLY 127.A N VAL 151.A O no hydrogen 3.133 N/A HIS 131.A N ASP 128.A OD1 no hydrogen 2.895 N/A GLN 132.A N ASP 128.A O no hydrogen 2.838 N/A GLN 132.A NE2 ASP 20.A OD2 no hydrogen 3.091 N/A GLU 133.A N LEU 129.A O no hydrogen 2.935 N/A GLN 134.A N PHE 130.A O no hydrogen 3.009 N/A LYS 135.A N HIS 131.A O no hydrogen 2.902 N/A LYS 135.A NZ ASP 20.A OD1 no hydrogen 2.746 N/A LYS 135.A NZ ASP 20.A OD2 no hydrogen 3.481 N/A LYS 135.A NZ HIS 100.A NE2 no hydrogen 2.927 N/A ILE 136.A N GLN 132.A O no hydrogen 3.088 N/A GLU 137.A N GLU 133.A O no hydrogen 3.260 N/A GLN 138.A N GLN 134.A O no hydrogen 2.819 N/A GLN 138.A NE2 HIS 100.A O no hydrogen 3.117 N/A SER 139.A N LYS 135.A O no hydrogen 2.914 N/A SER 139.A OG ILE 136.A O no hydrogen 2.616 N/A GLY 140.A N GLU 137.A O no hydrogen 3.396 N/A LEU 141.A N SER 139.A OG no hydrogen 2.973 N/A SER 142.A OG ILE 136.A O no hydrogen 3.283 N/A SER 142.A OG GLU 137.A OE1 no hydrogen 3.150 N/A LEU 144.A N LEU 141.A O no hydrogen 2.995 N/A PHE 145.A N SER 142.A O no hydrogen 3.242 N/A GLU 149.A N LEU 123.A O no hydrogen 2.877 N/A VAL 151.A N THR 125.A O no hydrogen 2.843 N/A LYS 154.A N GLU 153.A OE1 no hydrogen 2.834 N/A LYS 154.A NZ ILE 124.A O no hydrogen 3.139 N/A LYS 154.A NZ ASP 182.A OD1 no hydrogen 2.587 N/A GLN 157.A N GLN 157.A OE1 no hydrogen 2.816 N/A THR 158.A N ASP 155.A OD1 no hydrogen 2.925 N/A THR 158.A OG1 GLU 153.A O no hydrogen 3.106 N/A THR 158.A OG1 ASP 155.A OD1 no hydrogen 2.687 N/A TYR 159.A N ASP 155.A O no hydrogen 3.028 N/A TYR 159.A OH SER 181.A O no hydrogen 2.818 N/A ALA 160.A N PRO 156.A O no hydrogen 2.860 N/A ARG 161.A N GLN 157.A O no hydrogen 2.947 N/A ARG 161.A NH1 GLU 149.A OE2 no hydrogen 3.143 N/A ARG 161.A NH1 GLU 165.A OE2 no hydrogen 3.457 N/A ARG 161.A NH2 GLU 149.A OE2 no hydrogen 3.378 N/A VAL 162.A N THR 158.A O no hydrogen 2.922 N/A LEU 163.A N TYR 159.A O no hydrogen 2.969 N/A SER 164.A N ALA 160.A O no hydrogen 2.831 N/A SER 164.A OG ARG 161.A O no hydrogen 2.676 N/A GLU 165.A N ARG 161.A O no hydrogen 3.179 N/A PHE 166.A N VAL 162.A O no hydrogen 3.283 N/A ASP 167.A N SER 164.A O no hydrogen 3.068 N/A LEU 168.A N LEU 163.A O no hydrogen 3.043 N/A GLU 171.A N GLU 171.A OE1 no hydrogen 2.899 N/A ARG 172.A N PRO 169.A O no hydrogen 3.122 N/A ARG 172.A NH1 GLN 6.A OE1 no hydrogen 2.673 N/A PHE 173.A N ALA 170.A O no hydrogen 3.003 N/A VAL 174.A N LEU 14.A O no hydrogen 3.099 N/A GLY 176.A N ILE 194.A O no hydrogen 3.015 N/A SER 178.A N ASP 182.A OD2 no hydrogen 2.975 N/A SER 181.A N SER 178.A OG no hydrogen 3.057 N/A ASP 182.A N SER 178.A O no hydrogen 2.747 N/A VAL 183.A N SER 178.A O no hydrogen 3.333 N/A GLU 184.A N LEU 179.A O no hydrogen 2.776 N/A LEU 187.A N VAL 183.A O no hydrogen 2.998 N/A ALA 188.A N GLU 184.A O no hydrogen 2.890 N/A ILE 189.A N PRO 185.A O no hydrogen 3.344 N/A ILE 189.A N VAL 186.A O no hydrogen 3.293 N/A GLY 190.A N LEU 187.A O no hydrogen 3.052 N/A GLY 191.A N VAL 186.A O no hydrogen 2.727 N/A TRP 192.A N PHE 173.A O no hydrogen 3.067 N/A TRP 192.A NE1 GLU 171.A O no hydrogen 2.833 N/A GLY 193.A N ARG 203.A O no hydrogen 2.963 N/A TYR 195.A N ARG 205.A O.A no hydrogen 2.873 N/A TYR 195.A N ARG 205.A O.B no hydrogen 2.979 N/A THR 196.A N GLY 176.A O no hydrogen 2.979 N/A THR 196.A OG1 VAL 207.A O no hydrogen 2.633 N/A TYR 198.A OH ASP 28.A OD1 no hydrogen 2.570 N/A GLU 201.A N ASP 200.A OD1 no hydrogen 2.622 N/A ARG 203.A N GLU 201.A OE2 no hydrogen 3.102 N/A ARG 203.A NE GLY 191.A O no hydrogen 3.038 N/A ARG 203.A NH2 GLY 190.A O no hydrogen 2.832 N/A LEU 204.A N GLU 201.A O no hydrogen 3.342 N/A ARG 205.A N.A GLY 193.A O no hydrogen 3.001 N/A ARG 205.A N.B GLY 193.A O no hydrogen 3.026 N/A ARG 205.A NH1.A PRO 202.A O no hydrogen 3.270 N/A ARG 205.A NH1.A LEU 204.A O no hydrogen 3.360 N/A ARG 205.A NH1.A GLN 223.A OE1 no hydrogen 3.381 N/A ARG 205.A NH2.A GLN 223.A OE1 no hydrogen 2.716 N/A VAL 207.A N TYR 195.A O no hydrogen 2.910 N/A SER 211.A N ASP 209.A OD2 no hydrogen 3.139 N/A SER 211.A OG ASP 209.A OD1 no hydrogen 3.488 N/A SER 211.A OG ASP 209.A OD2 no hydrogen 2.550 N/A GLY 212.A N ASP 209.A O no hydrogen 3.082 N/A TRP 213.A N PRO 210.A O no hydrogen 2.926 N/A TRP 213.A NE1 THR 196.A OG1 no hydrogen 2.869 N/A ALA 216.A N GLY 212.A O no hydrogen 3.158 N/A VAL 217.A N TRP 213.A O no hydrogen 2.904 N/A ARG 218.A N PRO 214.A O no hydrogen 3.038 N/A ALA 219.A N ALA 215.A O no hydrogen 2.939 N/A LEU 220.A N ALA 216.A O no hydrogen 2.959 N/A ASP 221.A N VAL 217.A O no hydrogen 2.808 N/A ALA 222.A N ARG 218.A O no hydrogen 2.961 N/A GLN 223.A N ALA 219.A O no hydrogen 3.122 N/A GLN 223.A NE2 PRO 202.A O no hydrogen 2.904 N/A ALA 224.A N LEU 220.A O no hydrogen 2.882 N/A GLY 225.A N ASP 221.A O no hydrogen 3.037 N/A ARG 226.A N ALA 222.A O no hydrogen 3.204 N/A GLN 227.A N ALA 224.A O no hydrogen 3.118 N/A GLN 228.A N GLY 225.A O no hydrogen 3.423 N/A