Finding intermodel H-bonds Finding intramodel H-bonds Constraints relaxed by 0.4 angstroms and 20 degrees Models used: #0 3rug_A.cif H-bonds (donor, acceptor, hydrogen, D..A dist, D-H..A dist): PHE 3.A N CYS 97.A O no hydrogen 2.877 N/A ARG 4.A N TRP 24.A O no hydrogen 2.966 N/A CYS 5.A N ALA 95.A O no hydrogen 2.828 N/A LEU 6.A N VAL 22.A O no hydrogen 2.903 N/A GLN 7.A N LEU 93.A O no hydrogen 2.900 N/A GLN 7.A NE2 SER 9.A OG no hydrogen 2.908 N/A MET 8.A N ASP 20.A O no hydrogen 2.815 N/A SER 9.A N ILE 91.A O no hydrogen 2.871 N/A SER 9.A OG THR 19.A OG1 no hydrogen 2.589 N/A SER 10.A N ARG 18.A O no hydrogen 2.914 N/A SER 10.A OG GLU 90.A OE1 no hydrogen 2.527 N/A SER 10.A OG GLU 90.A OE2 no hydrogen 2.936 N/A PHE 11.A N ILE 89.A O no hydrogen 2.788 N/A ALA 12.A N TRP 16.A O no hydrogen 3.096 N/A ARG 14.A NE GLU 85.A OE1 no hydrogen 2.790 N/A ARG 14.A NH2 GLU 85.A OE2 no hydrogen 2.727 N/A SER 15.A N ASN 13.A OD1 no hydrogen 3.204 N/A SER 15.A OG ASN 13.A OD1 no hydrogen 2.824 N/A TRP 16.A N ASN 13.A O no hydrogen 3.405 N/A ARG 18.A N SER 10.A O no hydrogen 3.002 N/A ARG 18.A NE ASP 20.A OD1 no hydrogen 2.708 N/A ARG 18.A NH2 ASP 20.A OD2 no hydrogen 2.780 N/A THR 19.A N ASN 35.A OD1 no hydrogen 2.887 N/A THR 19.A OG1 SER 9.A OG no hydrogen 2.589 N/A ASP 20.A N MET 8.A O no hydrogen 2.874 N/A SER 21.A N TRP 33.A O no hydrogen 2.909 N/A VAL 22.A N LEU 6.A O no hydrogen 2.934 N/A VAL 23.A N HIS 31.A O no hydrogen 2.957 N/A TRP 24.A N ARG 4.A O no hydrogen 2.897 N/A LEU 25.A N LEU 28.A O no hydrogen 2.793 N/A GLY 26.A N THR 2.A O no hydrogen 3.014 N/A LEU 28.A N LEU 25.A O no hydrogen 3.012 N/A GLN 29.A NE2 HIS 31.A O no hydrogen 3.179 N/A THR 30.A N VAL 23.A O no hydrogen 2.843 N/A THR 30.A OG1 HIS 31.A ND1 no hydrogen 2.724 N/A HIS 31.A N VAL 23.A O no hydrogen 3.476 N/A HIS 31.A ND1 THR 30.A OG1 no hydrogen 2.724 N/A ARG 32.A N SER 41.A O no hydrogen 3.053 N/A TRP 33.A N SER 21.A O no hydrogen 2.828 N/A TRP 33.A NE1 SER 37.A O no hydrogen 3.045 N/A SER 34.A OG ASP 36.A OD2 no hydrogen 2.639 N/A ASN 35.A N ASP 20.A OD2 no hydrogen 2.855 N/A ASP 36.A N SER 34.A OG no hydrogen 3.383 N/A SER 37.A N SER 34.A O no hydrogen 3.058 N/A SER 37.A OG THR 39.A O no hydrogen 2.660 N/A THR 39.A N SER 37.A OG no hydrogen 3.093 N/A ILE 40.A N GLN 60.A OE1 no hydrogen 2.978 N/A SER 41.A N ARG 32.A O no hydrogen 2.799 N/A THR 43.A N THR 30.A O no hydrogen 2.893 N/A THR 43.A OG1 GLN 29.A O no hydrogen 2.727 N/A LYS 44.A N SER 47.A OG no hydrogen 2.947 N/A LYS 44.A NZ GLN 29.A O no hydrogen 3.010 N/A LYS 44.A NZ THR 43.A O no hydrogen 3.392 N/A LYS 44.A NZ GLU 233.A OE1 no hydrogen 2.658 N/A LYS 44.A NZ GLU 233.A OE2 no hydrogen 3.331 N/A TRP 46.A NE1 ASP 175.A OD2 no hydrogen 2.952 N/A SER 47.A N LYS 44.A O no hydrogen 3.409 N/A SER 47.A OG THR 30.A O no hydrogen 2.449 N/A SER 47.A OG LYS 44.A O no hydrogen 3.244 N/A GLN 48.A NE2 LEU 51.A O no hydrogen 2.733 N/A GLN 48.A NE2 ASN 53.A OD1 no hydrogen 3.064 N/A GLY 49.A N TRP 46.A O no hydrogen 2.843 N/A LEU 51.A N GLN 48.A O no hydrogen 3.182 N/A GLN 55.A N SER 52.A OG no hydrogen 2.802 N/A TRP 56.A N SER 52.A O no hydrogen 2.724 N/A GLU 57.A N ASN 53.A O no hydrogen 2.909 N/A LYS 58.A N GLN 54.A O no hydrogen 3.098 N/A LEU 59.A N GLN 55.A O no hydrogen 3.035 N/A GLN 60.A N TRP 56.A O no hydrogen 3.019 N/A HIS 61.A N GLU 57.A O no hydrogen 3.090 N/A MET 62.A N LYS 58.A O no hydrogen 3.201 N/A PHE 63.A N LEU 59.A O no hydrogen 3.141 N/A GLN 64.A N GLN 60.A O no hydrogen 2.769 N/A VAL 65.A N HIS 61.A O no hydrogen 2.970 N/A TYR 66.A N MET 62.A O no hydrogen 3.002 N/A TYR 66.A OH GLN 7.A OE1 no hydrogen 2.665 N/A ARG 67.A N PHE 63.A O no hydrogen 2.849 N/A ARG 67.A NH1 SER 34.A O no hydrogen 3.067 N/A ARG 67.A NH1 SER 37.A O no hydrogen 3.422 N/A ARG 67.A NH2 SER 37.A O no hydrogen 2.994 N/A SER 69.A N VAL 65.A O no hydrogen 3.053 N/A SER 69.A OG VAL 65.A O no hydrogen 2.709 N/A PHE 70.A N TYR 66.A O no hydrogen 2.799 N/A THR 71.A N ARG 67.A O no hydrogen 3.277 N/A THR 71.A OG1 ARG 67.A O no hydrogen 2.840 N/A ARG 72.A N VAL 68.A O no hydrogen 3.144 N/A ASP 73.A N SER 69.A O no hydrogen 2.746 N/A ILE 74.A N PHE 70.A O no hydrogen 2.905 N/A GLN 75.A N THR 71.A O no hydrogen 3.117 N/A GLU 76.A N ARG 72.A O no hydrogen 3.210 N/A GLU 76.A N ASP 73.A O no hydrogen 3.237 N/A LEU 77.A N ASP 73.A O no hydrogen 2.938 N/A VAL 78.A N ILE 74.A O no hydrogen 2.859 N/A LYS 79.A N GLU 76.A O no hydrogen 3.096 N/A LYS 79.A NZ GLU 76.A OE2 no hydrogen 2.904 N/A MET 80.A N LEU 77.A O no hydrogen 2.945 N/A MET 81.A N VAL 78.A O no hydrogen 3.341 N/A GLU 85.A N VAL 78.A O no hydrogen 2.852 N/A TYR 87.A N GLU 85.A O no hydrogen 2.753 N/A ILE 89.A N PHE 11.A O no hydrogen 2.783 N/A GLU 90.A N GLN 114.A OE1 no hydrogen 2.932 N/A ILE 91.A N SER 9.A O no hydrogen 2.927 N/A GLN 92.A N ALA 112.A O no hydrogen 2.963 N/A LEU 93.A N GLN 7.A O no hydrogen 2.920 N/A SER 94.A N HIS 110.A O no hydrogen 2.794 N/A ALA 95.A N CYS 5.A O no hydrogen 2.969 N/A GLY 96.A N PHE 108.A O no hydrogen 2.970 N/A CYS 97.A N PHE 3.A O no hydrogen 2.979 N/A GLU 98.A N GLU 106.A O no hydrogen 2.813 N/A MET 99.A N TYR 1.A O no hydrogen 2.750 N/A TYR 100.A N ALA 104.A O no hydrogen 2.733 N/A GLU 106.A N GLU 98.A O no hydrogen 3.153 N/A SER 107.A OG LEU 157.A O no hydrogen 2.644 N/A PHE 108.A N GLY 96.A O no hydrogen 2.916 N/A HIS 110.A N SER 94.A O no hydrogen 2.662 N/A VAL 111.A N VAL 119.A O no hydrogen 2.721 N/A ALA 112.A N GLN 92.A O no hydrogen 2.788 N/A PHE 113.A N LYS 116.A O no hydrogen 2.619 N/A GLN 114.A N GLU 90.A O no hydrogen 3.000 N/A GLN 114.A NE2 PRO 88.A O no hydrogen 3.058 N/A LYS 116.A N PHE 113.A O no hydrogen 3.103 N/A TYR 117.A OH HIS 110.A ND1 no hydrogen 3.309 N/A VAL 118.A N VAL 111.A O no hydrogen 2.902 N/A VAL 119.A N VAL 111.A O no hydrogen 3.238 N/A ARG 120.A N GLN 127.A O no hydrogen 2.951 N/A ARG 120.A NE GLN 127.A OE1 no hydrogen 2.976 N/A ARG 120.A NH2 GLN 127.A OE1 no hydrogen 2.993 N/A PHE 121.A N LEU 109.A O no hydrogen 3.132 N/A TRP 122.A N SER 125.A O no hydrogen 2.859 N/A SER 125.A N TRP 122.A O no hydrogen 3.389 N/A TRP 126.A N ASN 144.A OD1 no hydrogen 2.878 N/A GLN 127.A N ARG 120.A O no hydrogen 2.837 N/A VAL 129.A N VAL 118.A O no hydrogen 2.935 N/A ALA 132.A N VAL 129.A O no hydrogen 2.993 N/A LEU 136.A N PRO 133.A O no hydrogen 3.079 N/A ASP 137.A N SER 134.A O no hydrogen 3.106 N/A ILE 140.A N LEU 136.A O no hydrogen 3.032 N/A LYS 141.A N ASP 137.A O no hydrogen 3.072 N/A VAL 142.A N LEU 138.A O no hydrogen 2.882 N/A LEU 143.A N PRO 139.A O no hydrogen 2.863 N/A ASN 144.A N ILE 140.A O no hydrogen 2.788 N/A ASN 144.A ND2 TRP 126.A O no hydrogen 2.827 N/A ALA 145.A N VAL 142.A O no hydrogen 2.998 N/A ASP 146.A N LEU 143.A O no hydrogen 3.001 N/A THR 149.A N ASP 146.A OD1 no hydrogen 2.967 N/A THR 149.A OG1 ASP 146.A OD2 no hydrogen 2.595 N/A SER 150.A N ASP 146.A O no hydrogen 3.170 N/A SER 150.A OG THR 124.A O no hydrogen 2.592 N/A ALA 151.A N GLN 147.A O no hydrogen 2.877 N/A THR 152.A N GLY 148.A O no hydrogen 3.148 N/A THR 152.A OG1 GLY 148.A O no hydrogen 3.049 N/A VAL 153.A N THR 149.A O no hydrogen 2.971 N/A GLN 154.A N SER 150.A O no hydrogen 3.028 N/A GLN 154.A NE2 SER 150.A O no hydrogen 3.166 N/A GLN 154.A NE2 SER 150.A OG no hydrogen 2.993 N/A MET 155.A N ALA 151.A O no hydrogen 2.946 N/A LEU 156.A N THR 152.A O no hydrogen 2.843 N/A LEU 157.A N VAL 153.A O no hydrogen 2.810 N/A ASN 158.A N GLN 154.A O no hydrogen 2.914 N/A ASP 159.A N MET 155.A O no hydrogen 3.111 N/A THR 160.A N MET 155.A O no hydrogen 3.050 N/A CYS 161.A N LEU 156.A O no hydrogen 2.870 N/A LEU 163.A N ASP 159.A O no hydrogen 3.096 N/A PHE 164.A N THR 160.A O no hydrogen 2.809 N/A VAL 165.A N CYS 161.A O no hydrogen 3.000 N/A ARG 166.A N PRO 162.A O no hydrogen 3.079 N/A GLY 167.A N LEU 163.A O no hydrogen 3.449 N/A LEU 168.A N PHE 164.A O no hydrogen 3.071 N/A LEU 169.A N VAL 165.A O no hydrogen 2.885 N/A GLU 170.A N ARG 166.A O no hydrogen 3.294 N/A ALA 171.A N GLY 167.A O no hydrogen 2.864 N/A GLY 172.A N LEU 168.A O no hydrogen 2.764 N/A LYS 173.A N GLU 170.A O no hydrogen 3.406 N/A LEU 176.A N GLY 172.A O no hydrogen 2.789 N/A GLU 177.A N LYS 173.A O no hydrogen 2.854 N/A LYS 178.A N ASP 175.A O no hydrogen 3.396 N/A GLU 180.A N TYR 204.A O no hydrogen 2.815 N/A VAL 183.A N SER 201.A O no hydrogen 2.934 N/A TRP 185.A N HIS 199.A O no hydrogen 2.966 N/A SER 187.A N VAL 197.A O no hydrogen 3.083 N/A SER 187.A OG HIS 199.A NE2 no hydrogen 3.021 N/A VAL 189.A N GLN 195.A O no hydrogen 2.923 N/A SER 191.A N HIS 193.A O no hydrogen 3.125 N/A SER 191.A OG ASP 242.A OD1 no hydrogen 2.406 N/A HIS 193.A ND1 ASP 242.A OD2 no hydrogen 2.757 N/A ARG 194.A N VAL 243.A O no hydrogen 2.821 N/A ARG 194.A NH2 SER 188.A OG no hydrogen 3.132 N/A GLN 195.A N VAL 189.A O no hydrogen 2.674 N/A LEU 196.A N LEU 241.A O no hydrogen 2.828 N/A VAL 197.A N SER 187.A O no hydrogen 2.813 N/A CYS 198.A N ALA 239.A O no hydrogen 2.680 N/A HIS 199.A N TRP 185.A O no hydrogen 2.885 N/A HIS 199.A ND1 TYR 236.A OH no hydrogen 2.683 N/A HIS 199.A NE2 SER 187.A OG no hydrogen 3.021 N/A VAL 200.A N LEU 237.A O no hydrogen 2.785 N/A SER 201.A N VAL 183.A O no hydrogen 2.913 N/A GLY 202.A N TRP 235.A O no hydrogen 2.927 N/A TYR 204.A N GLU 180.A O no hydrogen 3.048 N/A TYR 204.A OH ASP 27.A OD1 no hydrogen 3.039 N/A TRP 209.A N LYS 256.A O no hydrogen 3.139 N/A MET 211.A N ARG 254.A O no hydrogen 3.051 N/A TRP 212.A N THR 222.A OG1 no hydrogen 3.380 N/A TRP 212.A NE1 ALA 239.A O no hydrogen 3.117 N/A MET 213.A N ALA 252.A O no hydrogen 2.724 N/A ARG 214.A N GLN 217.A O no hydrogen 3.022 N/A ARG 214.A NH2 GLU 247.A O no hydrogen 2.764 N/A GLN 217.A N ARG 214.A O no hydrogen 3.125 N/A GLN 219.A N TRP 212.A O no hydrogen 2.804 N/A THR 222.A N GLN 219.A O no hydrogen 3.153 N/A THR 222.A OG1 GLN 219.A O no hydrogen 2.659 N/A HIS 223.A N THR 240.A O no hydrogen 3.038 N/A GLY 225.A N GLN 238.A O no hydrogen 2.899 N/A LEU 228.A N TYR 236.A O no hydrogen 2.842 N/A ASN 230.A N THR 234.A O no hydrogen 2.812 N/A ASN 230.A ND2 SER 201.A OG no hydrogen 3.378 N/A ASN 230.A ND2 THR 234.A OG1 no hydrogen 3.081 N/A GLU 233.A N ASN 230.A O no hydrogen 3.237 N/A THR 234.A N ASP 232.A OD1 no hydrogen 3.145 N/A THR 234.A OG1 ASP 232.A OD1 no hydrogen 2.934 N/A TRP 235.A N PHE 203.A O no hydrogen 2.959 N/A TYR 236.A N LEU 228.A O no hydrogen 2.891 N/A TYR 236.A OH HIS 199.A ND1 no hydrogen 2.683 N/A LEU 237.A N VAL 200.A O no hydrogen 2.895 N/A ALA 239.A N CYS 198.A O no hydrogen 2.889 N/A THR 240.A N HIS 223.A O no hydrogen 3.078 N/A THR 240.A OG1 HIS 223.A O no hydrogen 3.553 N/A LEU 241.A N LEU 196.A O no hydrogen 2.865 N/A VAL 243.A N ARG 194.A O no hydrogen 3.009 N/A GLU 244.A N GLU 247.A OE1 no hydrogen 3.249 N/A GLY 246.A N GLU 248.A OE1 no hydrogen 2.929 N/A GLU 247.A N GLU 248.A OE1 no hydrogen 3.033 N/A GLU 248.A N GLU 248.A OE1 no hydrogen 2.689 N/A LEU 251.A N GLU 248.A O no hydrogen 2.882 N/A ALA 252.A N MET 213.A O no hydrogen 2.750 N/A CYS 253.A N LEU 267.A O no hydrogen 2.799 N/A ARG 254.A N MET 211.A O no hydrogen 3.017 N/A ARG 254.A NH1 ASP 264.A OD2 no hydrogen 2.756 N/A VAL 255.A N ILE 265.A O no hydrogen 2.912 N/A LYS 256.A N TRP 209.A O no hydrogen 2.859 N/A HIS 257.A ND1 SER 259.A OG no hydrogen 2.799 N/A HIS 257.A NE2 PRO 205.A O no hydrogen 2.874 N/A SER 258.A OG GLN 179.A OE1 no hydrogen 2.393 N/A SER 259.A N HIS 257.A ND1 no hydrogen 2.920 N/A SER 259.A OG GLU 180.A O no hydrogen 3.275 N/A SER 259.A OG HIS 257.A ND1 no hydrogen 2.799 N/A LEU 260.A N HIS 257.A O no hydrogen 2.952 N/A GLN 263.A N LEU 260.A O no hydrogen 3.064 N/A ILE 265.A N VAL 255.A O no hydrogen 3.093 N/A LEU 267.A N CYS 253.A O no hydrogen 2.990 N/A TRP 269.A N LEU 251.A O no hydrogen 3.009 N/A GLY 270.A N HIS 274.A ND1 no hydrogen 2.877 N/A SER 271.A N TYR 268.A O no hydrogen 3.248 N/A SER 271.A OG TYR 268.A O no hydrogen 3.285 N/A HIS 274.A N SER 271.A OG no hydrogen 2.997 N/A ILE 275.A N SER 271.A O no hydrogen 2.781 N/A LEU 276.A N LEU 272.A O no hydrogen 2.865 N/A ASP 277.A N HIS 273.A O no hydrogen 3.110 N/A ALA 278.A N HIS 274.A O no hydrogen 2.826 N/A GLN 279.A N ILE 275.A O no hydrogen 3.040 N/A MET 281.A N ALA 278.A O no hydrogen 3.157 N/A HIS 285.A ND1 TRP 283.A O no hydrogen 2.962 N/A ARG 286.A N ASN 284.A OD1 no hydrogen 3.242 N/A