Finding intermodel H-bonds Finding intramodel H-bonds Constraints relaxed by 0.4 angstroms and 20 degrees Models used: #0 5shi_A.cif H-bonds (donor, acceptor, hydrogen, D..A dist, D-H..A dist): CYS 12.A N PRO 8.A O no hydrogen 2.781 N/A CYS 12.A SG TYR 35.A OH no hydrogen 3.615 N/A LYS 13.A N VAL 9.A O no hydrogen 3.095 N/A GLU 14.A N ARG 10.A O no hydrogen 3.032 N/A ILE 15.A N LEU 11.A O no hydrogen 2.809 N/A LEU 17.A N GLU 14.A O no hydrogen 2.974 N/A PHE 20.A N LEU 17.A O no hydrogen 3.342 N/A GLY 23.A N ASP 21.A OD2 no hydrogen 2.922 N/A MET 28.A N PHE 25.A O no hydrogen 2.937 N/A TRP 29.A N GLU 26.A O no hydrogen 3.013 N/A TRP 29.A NE1 GLY 23.A O no hydrogen 3.098 N/A ILE 32.A N MET 28.A O no hydrogen 3.085 N/A PHE 33.A N TRP 29.A O no hydrogen 2.964 N/A VAL 34.A N PRO 30.A O no hydrogen 2.952 N/A TYR 35.A N GLY 31.A O no hydrogen 2.851 N/A MET 36.A N ILE 32.A O no hydrogen 3.073 N/A VAL 37.A N PHE 33.A O no hydrogen 2.977 N/A HIS 38.A N VAL 34.A O no hydrogen 2.888 N/A ARG 39.A N TYR 35.A O no hydrogen 3.197 N/A ARG 39.A N MET 36.A O no hydrogen 3.251 N/A ARG 39.A NH1 TYR 80.A OH no hydrogen 2.789 N/A SER 40.A N MET 36.A O no hydrogen 2.998 N/A SER 40.A OG MET 36.A O no hydrogen 2.809 N/A CYS 41.A N VAL 37.A O no hydrogen 2.824 N/A GLY 42.A N VAL 37.A O no hydrogen 3.231 N/A CYS 45.A N GLY 42.A O no hydrogen 3.524 N/A CYS 45.A SG GLY 42.A O no hydrogen 3.945 N/A GLU 49.A N GLU 47.A OE2 no hydrogen 3.129 N/A LEU 51.A N GLU 47.A O no hydrogen 2.892 N/A ARG 52.A NE GLY 149.A O no hydrogen 3.244 N/A ARG 52.A NH1 GLU 49.A OE2 no hydrogen 3.125 N/A ARG 52.A NH2 GLY 149.A O no hydrogen 2.852 N/A PHE 53.A N LYS 50.A O no hydrogen 2.797 N/A ILE 54.A N LEU 51.A O no hydrogen 2.823 N/A SER 56.A N ARG 52.A O no hydrogen 3.163 N/A SER 56.A OG ARG 52.A O no hydrogen 3.342 N/A SER 56.A OG HIS 150.A NE2 no hydrogen 2.663 N/A VAL 57.A N PHE 53.A O no hydrogen 2.884 N/A LYS 58.A N ILE 54.A O no hydrogen 2.919 N/A LYS 58.A NZ GLU 26.A OE1 no hydrogen 3.339 N/A LYS 59.A N MET 55.A O no hydrogen 3.014 N/A ASN 60.A N SER 56.A O no hydrogen 3.107 N/A ASN 60.A N VAL 57.A O no hydrogen 2.877 N/A ASN 60.A ND2 SER 56.A O no hydrogen 2.759 N/A TYR 61.A N LYS 58.A O no hydrogen 3.029 N/A TYR 61.A OH LEU 103.A O no hydrogen 2.600 N/A ARG 62.A NE ASP 108.A OD1 no hydrogen 2.769 N/A ARG 62.A NH2 ASP 108.A OD1 no hydrogen 3.010 N/A TYR 66.A N GLU 237.A OE2 no hydrogen 2.873 N/A HIS 67.A N GLU 237.A OE2 no hydrogen 2.851 N/A HIS 67.A ND1 GLU 237.A OE1 no hydrogen 2.577 N/A ASN 68.A N TYR 66.A O no hydrogen 2.929 N/A ASN 68.A ND2 VAL 64.A O no hydrogen 3.028 N/A HIS 71.A N ASN 68.A OD1 no hydrogen 3.136 N/A HIS 71.A NE2 HIS 105.A NE2 no hydrogen 3.111 N/A ALA 72.A N ASN 68.A O no hydrogen 3.129 N/A VAL 73.A N TRP 69.A O no hydrogen 3.142 N/A THR 74.A N LYS 70.A O no hydrogen 2.938 N/A THR 74.A OG1 LYS 70.A O no hydrogen 2.819 N/A VAL 75.A N HIS 71.A O no hydrogen 2.897 N/A ALA 76.A N ALA 72.A O no hydrogen 3.178 N/A HIS 77.A N VAL 73.A O no hydrogen 2.910 N/A HIS 77.A NE2 ILE 15.A O no hydrogen 2.733 N/A CYS 78.A N THR 74.A O no hydrogen 3.102 N/A MET 79.A N VAL 75.A O no hydrogen 3.228 N/A TYR 80.A N ALA 76.A O no hydrogen 2.881 N/A TYR 80.A OH GLU 16.A OE1 no hydrogen 3.326 N/A TYR 80.A OH GLU 16.A OE2 no hydrogen 2.634 N/A ALA 81.A N HIS 77.A O no hydrogen 2.958 N/A ILE 82.A N CYS 78.A O no hydrogen 2.996 N/A LEU 83.A N MET 79.A O no hydrogen 2.890 N/A GLN 84.A N TYR 80.A O no hydrogen 2.846 N/A ASN 85.A N ALA 81.A O no hydrogen 3.222 N/A ASN 85.A N ILE 82.A O no hydrogen 3.251 N/A ASN 85.A ND2 ALA 81.A O no hydrogen 2.673 N/A ASN 86.A N LEU 83.A O no hydrogen 3.290 N/A ASN 86.A ND2 ILE 82.A O no hydrogen 2.705 N/A LEU 89.A N ASN 86.A O no hydrogen 3.233 N/A THR 91.A N GLU 94.A OE1 no hydrogen 2.827 N/A GLU 94.A N THR 91.A OG1 no hydrogen 3.063 N/A ARG 95.A N THR 91.A O no hydrogen 3.165 N/A ARG 95.A NH2 PHE 90.A O no hydrogen 2.867 N/A LYS 96.A N ASP 92.A O no hydrogen 3.305 N/A GLY 97.A N LEU 93.A O no hydrogen 2.885 N/A LEU 98.A N GLU 94.A O no hydrogen 2.911 N/A ALA 101.A N GLY 97.A O no hydrogen 2.797 N/A CYS 102.A N LEU 98.A O no hydrogen 3.014 N/A CYS 102.A SG VAL 75.A O no hydrogen 4.015 N/A CYS 102.A SG LEU 98.A O no hydrogen 3.254 N/A LEU 103.A N LEU 99.A O no hydrogen 3.001 N/A CYS 104.A N ILE 100.A O no hydrogen 2.872 N/A CYS 104.A SG ILE 100.A O no hydrogen 3.420 N/A HIS 105.A N CYS 102.A O no hydrogen 3.307 N/A HIS 105.A ND1 CYS 102.A O no hydrogen 2.689 N/A HIS 105.A NE2 HIS 71.A NE2 no hydrogen 3.111 N/A HIS 105.A NE2 ASP 216.A OD1 no hydrogen 3.143 N/A ASP 106.A N TYR 61.A OH no hydrogen 3.106 N/A LEU 107.A N CYS 104.A O no hydrogen 3.148 N/A HIS 109.A N ASP 106.A O no hydrogen 3.029 N/A ARG 110.A NE ASP 108.A O no hydrogen 2.915 N/A ARG 110.A NH2 ASP 108.A OD2 no hydrogen 2.847 N/A ARG 110.A NH2 HIS 136.A NE2 no hydrogen 3.549 N/A GLY 111.A N HIS 109.A ND1 no hydrogen 2.838 N/A SER 113.A N GLU 241.A OE1 no hydrogen 2.668 N/A SER 113.A OG GLU 241.A OE1 no hydrogen 3.263 N/A SER 113.A OG GLU 241.A OE2 no hydrogen 2.452 N/A ASN 114.A ND2 GLU 134.A OE1 no hydrogen 2.958 N/A TYR 116.A N SER 113.A OG no hydrogen 3.260 N/A LEU 117.A N SER 113.A O no hydrogen 3.236 N/A GLN 118.A N ASN 114.A O no hydrogen 3.078 N/A LYS 119.A N SER 115.A O no hydrogen 3.018 N/A PHE 120.A N TYR 116.A O no hydrogen 2.771 N/A ASP 121.A N GLN 118.A O no hydrogen 3.252 N/A HIS 122.A N LEU 117.A O no hydrogen 2.864 N/A LEU 124.A N HIS 122.A ND1 no hydrogen 3.021 N/A ALA 125.A N HIS 122.A O no hydrogen 2.882 N/A ALA 126.A N PRO 123.A O no hydrogen 3.086 N/A LEU 127.A N PRO 123.A O no hydrogen 3.181 N/A TYR 128.A N LEU 124.A O no hydrogen 2.984 N/A SER 131.A OG ASP 176.A OD2 no hydrogen 2.681 N/A THR 132.A OG1 TYR 128.A O no hydrogen 2.755 N/A MET 133.A N ASN 114.A OD1 no hydrogen 2.758 N/A GLN 135.A N SER 131.A O no hydrogen 2.968 N/A GLN 135.A NE2 THR 130.A O no hydrogen 2.748 N/A HIS 136.A N THR 132.A O no hydrogen 3.213 N/A HIS 136.A NE2 ASP 108.A OD2 no hydrogen 2.732 N/A HIS 137.A N MET 133.A O no hydrogen 2.766 N/A HIS 137.A ND1 LEU 107.A O no hydrogen 2.622 N/A PHE 138.A N GLU 134.A O no hydrogen 3.176 N/A SER 139.A N GLN 135.A O no hydrogen 2.966 N/A GLN 140.A N HIS 136.A O no hydrogen 2.825 N/A THR 141.A N HIS 137.A O no hydrogen 3.007 N/A THR 141.A OG1 HIS 137.A O no hydrogen 2.701 N/A VAL 142.A N PHE 138.A O no hydrogen 3.002 N/A SER 143.A N SER 139.A O no hydrogen 3.101 N/A SER 143.A OG SER 139.A O no hydrogen 3.278 N/A ILE 144.A N GLN 140.A O no hydrogen 3.125 N/A LEU 145.A N THR 141.A O no hydrogen 2.944 N/A GLN 146.A N SER 143.A O no hydrogen 3.229 N/A LEU 147.A N ILE 144.A O no hydrogen 3.078 N/A HIS 150.A N LEU 147.A O no hydrogen 3.205 N/A HIS 150.A ND1 GLU 148.A O no hydrogen 2.855 N/A HIS 150.A NE2 SER 56.A OG no hydrogen 2.663 N/A ASN 151.A ND2 LEU 145.A O no hydrogen 3.095 N/A ASN 151.A ND2 TYR 161.A OH no hydrogen 3.229 N/A PHE 153.A N ASN 151.A OD1 no hydrogen 3.115 N/A SER 154.A N ASN 151.A O no hydrogen 3.168 N/A SER 154.A OG ASN 151.A O no hydrogen 3.452 N/A LEU 156.A N PHE 153.A O no hydrogen 2.901 N/A SER 157.A N GLU 160.A OE1 no hydrogen 3.457 N/A GLU 160.A N SER 157.A OG no hydrogen 3.070 N/A TYR 161.A N SER 157.A O no hydrogen 2.864 N/A GLU 162.A N SER 158.A O no hydrogen 3.256 N/A GLN 163.A N SER 159.A O no hydrogen 2.998 N/A GLN 163.A NE2 SER 159.A O no hydrogen 3.168 N/A VAL 164.A N GLU 160.A O no hydrogen 2.962 N/A LEU 165.A N TYR 161.A O no hydrogen 3.136 N/A GLU 166.A N GLU 162.A O no hydrogen 3.033 N/A ILE 167.A N GLN 163.A O no hydrogen 2.918 N/A ILE 168.A N VAL 164.A O no hydrogen 2.959 N/A ARG 169.A N LEU 165.A O no hydrogen 3.001 N/A ARG 169.A NE GLU 166.A OE1 no hydrogen 3.116 N/A ARG 169.A NH2 GLU 166.A OE2 no hydrogen 2.806 N/A LYS 170.A N GLU 166.A O no hydrogen 3.113 N/A LYS 170.A NZ ASP 205.A OD1 no hydrogen 3.538 N/A LYS 170.A NZ ASP 205.A OD2 no hydrogen 2.979 N/A ALA 171.A N ILE 167.A O no hydrogen 2.929 N/A ILE 172.A N ILE 168.A O no hydrogen 2.902 N/A ILE 173.A N ARG 169.A O no hydrogen 2.885 N/A ALA 174.A N LYS 170.A O no hydrogen 2.897 N/A THR 175.A N ILE 172.A O no hydrogen 3.111 N/A THR 175.A OG1 ILE 172.A O no hydrogen 2.493 N/A ASP 176.A N ILE 173.A O no hydrogen 3.006 N/A ALA 178.A N ASP 176.A OD1 no hydrogen 3.268 N/A LEU 179.A N ASP 176.A O no hydrogen 2.927 N/A TYR 180.A N LEU 177.A O no hydrogen 3.036 N/A ASN 183.A N LEU 179.A O no hydrogen 3.267 N/A ASN 183.A ND2 ARG 206.A O no hydrogen 3.177 N/A ARG 184.A N TYR 180.A O no hydrogen 2.803 N/A ARG 184.A NH1 THR 282.A OG1 no hydrogen 2.854 N/A LYS 185.A N PHE 181.A O no hydrogen 2.997 N/A GLN 186.A N GLY 182.A O no hydrogen 3.175 N/A LEU 187.A N ASN 183.A O no hydrogen 3.048 N/A GLU 188.A N ARG 184.A O no hydrogen 2.787 N/A GLU 189.A N LYS 185.A O no hydrogen 3.010 N/A MET 190.A N GLN 186.A O no hydrogen 2.969 N/A TYR 191.A N LEU 187.A O no hydrogen 3.009 N/A GLN 192.A N GLU 188.A O no hydrogen 3.071 N/A THR 193.A N GLU 189.A O no hydrogen 2.980 N/A THR 193.A OG1 GLU 189.A O no hydrogen 3.181 N/A SER 195.A OG MET 190.A O no hydrogen 3.312 N/A SER 195.A OG THR 193.A OG1 no hydrogen 2.753 N/A LEU 196.A N MET 190.A O no hydrogen 3.108 N/A ASN 197.A N HIS 203.A ND1 no hydrogen 2.936 N/A ASN 199.A N ASN 197.A OD1 no hydrogen 3.082 N/A ASN 200.A N ASN 197.A O no hydrogen 3.099 N/A GLN 201.A NE2 ASP 205.A OD1 no hydrogen 2.681 N/A SER 202.A N ASN 200.A OD1 no hydrogen 3.022 N/A SER 202.A OG ASN 200.A OD1 no hydrogen 2.527 N/A HIS 203.A N ASN 200.A O no hydrogen 2.926 N/A ARG 204.A N ASN 200.A O no hydrogen 3.033 N/A ARG 204.A NE GLU 94.A OE2 no hydrogen 2.782 N/A ARG 204.A NH1 LEU 198.A O no hydrogen 2.791 N/A ARG 204.A NH2 LEU 89.A O no hydrogen 2.937 N/A ARG 204.A NH2 GLU 94.A OE1 no hydrogen 2.799 N/A ARG 204.A NH2 GLU 94.A OE2 no hydrogen 3.248 N/A ASP 205.A N GLN 201.A O no hydrogen 2.893 N/A ARG 206.A N SER 202.A O no hydrogen 3.356 N/A ARG 206.A NH1 ASN 183.A OD1 no hydrogen 3.048 N/A VAL 207.A N HIS 203.A O no hydrogen 3.056 N/A ILE 208.A N ARG 204.A O no hydrogen 2.795 N/A GLY 209.A N ASP 205.A O no hydrogen 2.870 N/A LEU 210.A N ARG 206.A O no hydrogen 2.953 N/A MET 211.A N VAL 207.A O no hydrogen 2.993 N/A MET 212.A N ILE 208.A O no hydrogen 2.895 N/A THR 213.A N GLY 209.A O no hydrogen 3.017 N/A THR 213.A OG1 GLY 209.A O no hydrogen 3.209 N/A ALA 214.A N LEU 210.A O no hydrogen 2.817 N/A CYS 215.A N MET 211.A O no hydrogen 2.758 N/A CYS 215.A SG MET 211.A O no hydrogen 3.322 N/A ASP 216.A N MET 212.A O no hydrogen 2.843 N/A LEU 217.A N THR 213.A O no hydrogen 2.938 N/A CYS 218.A N CYS 215.A O no hydrogen 3.073 N/A CYS 218.A SG THR 74.A O no hydrogen 3.959 N/A CYS 218.A SG CYS 215.A O no hydrogen 3.198 N/A VAL 220.A N LEU 217.A O no hydrogen 3.071 N/A THR 221.A N CYS 218.A O no hydrogen 2.888 N/A THR 221.A OG1 CYS 218.A O no hydrogen 2.679 N/A LYS 222.A NZ PHE 18.A O no hydrogen 3.229 N/A LYS 222.A NZ PHE 20.A O no hydrogen 2.848 N/A THR 227.A N LEU 223.A O no hydrogen 3.087 N/A THR 227.A OG1 SER 219.A O no hydrogen 2.650 N/A THR 227.A OG1 LYS 222.A O no hydrogen 3.333 N/A THR 227.A OG1 LEU 223.A O no hydrogen 3.530 N/A LYS 228.A N TRP 224.A O no hydrogen 2.862 N/A LEU 229.A N PRO 225.A O no hydrogen 3.117 N/A THR 230.A N VAL 226.A O no hydrogen 2.939 N/A THR 230.A OG1 VAL 226.A O no hydrogen 2.825 N/A ALA 231.A N THR 227.A O no hydrogen 3.092 N/A ASN 232.A ND2 LEU 229.A O no hydrogen 3.575 N/A ILE 234.A N THR 230.A O no hydrogen 3.068 N/A TYR 235.A N ALA 231.A O no hydrogen 2.963 N/A ALA 236.A N ASN 232.A O no hydrogen 2.987 N/A GLU 237.A N ASP 233.A O no hydrogen 3.227 N/A PHE 238.A N ILE 234.A O no hydrogen 3.256 N/A TRP 239.A N TYR 235.A O no hydrogen 2.923 N/A ALA 240.A N ALA 236.A O no hydrogen 3.272 N/A GLU 241.A N GLU 237.A O no hydrogen 3.003 N/A GLY 242.A N PHE 238.A O no hydrogen 2.851 N/A ASP 243.A N TRP 239.A O no hydrogen 2.794 N/A GLU 244.A N ALA 240.A O no hydrogen 3.092 N/A MET 245.A N GLU 241.A O no hydrogen 2.820 N/A LYS 246.A N GLY 242.A O no hydrogen 3.031 N/A LYS 246.A NZ ASP 257.A OD1 no hydrogen 2.986 N/A LYS 247.A N ASP 243.A O no hydrogen 3.004 N/A LYS 247.A NZ GLU 244.A OE2 no hydrogen 2.909 N/A LEU 248.A N GLU 244.A O no hydrogen 3.083 N/A GLY 249.A N LYS 246.A O no hydrogen 2.863 N/A ILE 250.A N MET 245.A O no hydrogen 3.044 N/A GLN 251.A NE2 PRO 252.A O no hydrogen 3.577 N/A MET 256.A N ILE 253.A O no hydrogen 3.117 N/A ASP 257.A N PRO 254.A O no hydrogen 3.025 N/A ARG 258.A NE ASP 243.A OD1 no hydrogen 3.089 N/A ARG 258.A NE ASP 243.A OD2 no hydrogen 3.130 N/A ARG 258.A NH2 ASP 243.A OD2 no hydrogen 2.871 N/A ASP 259.A N ASP 257.A OD1 no hydrogen 3.027 N/A LYS 260.A N ASP 257.A O no hydrogen 2.919 N/A GLU 263.A N LYS 260.A O no hydrogen 3.213 N/A VAL 264.A N LYS 261.A O no hydrogen 3.155 N/A GLY 267.A N GLU 263.A O no hydrogen 2.857 N/A GLN 268.A N VAL 264.A O no hydrogen 2.743 N/A LEU 269.A N PRO 265.A O no hydrogen 3.193 N/A GLY 270.A N GLN 266.A O no hydrogen 3.151 N/A PHE 271.A N GLY 267.A O no hydrogen 3.120 N/A TYR 272.A N GLN 268.A O no hydrogen 2.841 N/A ASN 273.A N LEU 269.A O no hydrogen 2.875 N/A ALA 274.A N GLY 270.A O no hydrogen 2.663 N/A VAL 275.A N PHE 271.A O no hydrogen 2.868 N/A ALA 276.A N PHE 271.A O no hydrogen 3.143 N/A ILE 277.A N TYR 272.A O no hydrogen 2.829 N/A CYS 279.A N VAL 275.A O no hydrogen 3.048 N/A TYR 280.A N ALA 276.A O no hydrogen 2.960 N/A TYR 280.A OH ALA 214.A O no hydrogen 2.664 N/A THR 281.A N ILE 277.A O no hydrogen 2.789 N/A THR 281.A OG1 ILE 277.A O no hydrogen 2.605 N/A THR 282.A N PRO 278.A O no hydrogen 3.070 N/A THR 282.A OG1 GLU 188.A OE1 no hydrogen 2.849 N/A THR 282.A OG1 PRO 278.A O no hydrogen 3.251 N/A LEU 283.A N CYS 279.A O no hydrogen 3.059 N/A THR 284.A N TYR 280.A O no hydrogen 2.861 N/A THR 284.A OG1 TYR 280.A O no hydrogen 2.779 N/A GLN 285.A N THR 281.A O no hydrogen 3.011 N/A GLN 285.A NE2 GLU 188.A OE1 no hydrogen 3.255 N/A ILE 286.A N THR 282.A O no hydrogen 3.066 N/A LEU 287.A N LEU 283.A O no hydrogen 2.758 N/A THR 290.A N LEU 287.A O no hydrogen 3.070 N/A THR 290.A OG1 LEU 287.A O no hydrogen 2.845 N/A GLU 291.A N PRO 288.A O no hydrogen 3.119 N/A LEU 293.A N THR 290.A O no hydrogen 3.027 N/A LYS 295.A N GLU 291.A O no hydrogen 3.014 N/A LYS 295.A NZ ASP 299.A OD2 no hydrogen 3.314 N/A ALA 296.A N PRO 292.A O no hydrogen 2.923 N/A CYS 297.A N LEU 293.A O no hydrogen 3.009 N/A ARG 298.A N LEU 294.A O no hydrogen 2.836 N/A ASP 299.A N LYS 295.A O no hydrogen 2.946 N/A ASN 300.A N ALA 296.A O no hydrogen 3.035 N/A ASN 300.A ND2 VAL 220.A O no hydrogen 2.962 N/A ASN 300.A ND2 LYS 222.A O no hydrogen 2.721 N/A LEU 301.A N CYS 297.A O no hydrogen 2.832 N/A SER 302.A N ARG 298.A O no hydrogen 2.958 N/A GLN 303.A N ASP 299.A O no hydrogen 2.970 N/A TRP 304.A N ASN 300.A O no hydrogen 3.006 N/A GLU 305.A N LEU 301.A O no hydrogen 2.910 N/A LYS 306.A N SER 302.A O no hydrogen 3.005 N/A VAL 307.A N GLN 303.A O no hydrogen 2.972 N/A ILE 308.A N TRP 304.A O no hydrogen 3.027 N/A ARG 309.A N GLU 305.A O no hydrogen 3.083 N/A ARG 309.A NE GLU 311.A OE2 no hydrogen 2.659 N/A GLY 310.A N VAL 307.A O no hydrogen 3.074 N/A GLU 311.A N LYS 306.A O no hydrogen 3.123 N/A