Finding intermodel H-bonds Finding intramodel H-bonds Constraints relaxed by 0.4 angstroms and 20 degrees Models used: #0 3bug_A.cif H-bonds (donor, acceptor, hydrogen, D..A dist, D-H..A dist): MET 4.A N PHE 1.A O no hydrogen 2.888 N/A VAL 5.A N VAL 2.A O no hydrogen 3.370 N/A ASP 6.A N SER 163.A OG no hydrogen 2.827 N/A ASN 7.A ND2 HIS 91.A O no hydrogen 2.928 N/A ASN 7.A ND2 MET 164.A O no hydrogen 3.027 N/A LEU 8.A N GLY 162.A O no hydrogen 2.904 N/A ARG 9.A N TYR 17.A O no hydrogen 3.075 N/A ARG 9.A NH1 ASP 6.A OD2 no hydrogen 2.841 N/A ARG 9.A NH1 LEU 8.A O no hydrogen 2.731 N/A ARG 9.A NH2 ASP 6.A OD1 no hydrogen 2.946 N/A ARG 9.A NH2 ASP 6.A OD2 no hydrogen 3.419 N/A LYS 11.A NZ GLY 114.A O no hydrogen 2.798 N/A GLN 14.A N LYS 11.A O no hydrogen 2.827 N/A TYR 16.A OH GLU 315.A OE1 no hydrogen 2.549 N/A TYR 17.A N ARG 9.A O no hydrogen 2.868 N/A VAL 18.A N ILE 31.A O no hydrogen 2.877 N/A MET 20.A N LEU 29.A O no hydrogen 2.786 N/A THR 21.A N SER 88.A O no hydrogen 2.867 N/A VAL 22.A N GLN 27.A O no hydrogen 2.849 N/A GLY 23.A N LEU 86.A O no hydrogen 2.815 N/A SER 24.A N SER 59.A OG no hydrogen 3.331 N/A SER 24.A OG THR 61.A OG1 no hydrogen 2.606 N/A GLN 27.A N VAL 22.A O no hydrogen 2.810 N/A GLN 27.A NE2 GLN 55.A O no hydrogen 2.846 N/A LEU 29.A N MET 20.A O no hydrogen 2.814 N/A ASN 30.A N GLU 118.A OE2 no hydrogen 2.911 N/A ASN 30.A ND2 ASN 116.A O no hydrogen 3.123 N/A ILE 31.A N VAL 18.A O no hydrogen 2.797 N/A LEU 32.A N GLY 119.A O no hydrogen 2.801 N/A VAL 33.A N TYR 16.A O no hydrogen 2.827 N/A ASP 34.A N LEU 121.A O no hydrogen 3.033 N/A THR 35.A N SER 219.A OG no hydrogen 3.206 N/A THR 35.A OG1 VAL 217.A O no hydrogen 2.734 N/A GLY 36.A N ASP 34.A OD1 no hydrogen 3.069 N/A SER 37.A OG ASP 34.A OD2 no hydrogen 2.657 N/A SER 38.A OG TYR 125.A O no hydrogen 2.698 N/A ASN 39.A ND2 ARG 130.A O no hydrogen 3.059 N/A ALA 41.A N ILE 120.A O no hydrogen 3.036 N/A VAL 42.A N ALA 102.A O no hydrogen 2.979 N/A GLY 43.A N GLU 118.A O no hydrogen 2.849 N/A ALA 44.A N ILE 104.A O no hydrogen 2.989 N/A HIS 47.A N ALA 45.A O no hydrogen 2.707 N/A PHE 49.A N HIS 47.A ND1 no hydrogen 3.140 N/A LEU 50.A N HIS 47.A O no hydrogen 3.059 N/A ARG 52.A NE GLU 118.A OE2 no hydrogen 3.001 N/A ARG 52.A NH2 ASN 116.A O no hydrogen 3.092 N/A ARG 52.A NH2 ASN 116.A OD1 no hydrogen 2.752 N/A TYR 54.A N GLY 43.A O no hydrogen 2.665 N/A TYR 54.A OH ASP 85.A OD2 no hydrogen 2.591 N/A GLN 55.A N GLN 27.A OE1 no hydrogen 2.783 N/A ARG 56.A NH1 TYR 62.A OH no hydrogen 3.423 N/A ARG 56.A NH1 GLU 81.A OE2 no hydrogen 2.475 N/A ARG 56.A NH2 GLU 81.A OE2 no hydrogen 2.883 N/A GLN 57.A N GLN 57.A OE1 no hydrogen 2.880 N/A GLN 57.A NE2 GLN 55.A OE1 no hydrogen 3.477 N/A LEU 58.A N GLN 55.A O no hydrogen 3.221 N/A SER 59.A N ARG 56.A O no hydrogen 2.934 N/A SER 59.A OG ASP 85.A OD1 no hydrogen 3.280 N/A SER 59.A OG ASP 85.A OD2 no hydrogen 2.653 N/A SER 60.A N SER 24.A O no hydrogen 3.261 N/A SER 60.A OG SER 24.A O no hydrogen 3.333 N/A THR 61.A OG1 SER 24.A OG no hydrogen 2.606 N/A THR 61.A OG1 ASP 85.A OD1 no hydrogen 2.779 N/A ARG 63.A N THR 84.A O no hydrogen 3.019 N/A LEU 65.A N LEU 82.A O no hydrogen 3.022 N/A ARG 66.A N ASP 64.A OD1 no hydrogen 2.899 N/A VAL 69.A N GLY 80.A O no hydrogen 2.977 N/A VAL 71.A N TRP 78.A O no hydrogen 2.775 N/A TYR 73.A N GLY 76.A O no hydrogen 2.921 N/A GLN 75.A N GLN 75.A OE1 no hydrogen 2.473 N/A LYS 77.A N ASP 108.A O no hydrogen 2.901 N/A LYS 77.A NZ GLU 106.A OE1 no hydrogen 2.537 N/A TRP 78.A N VAL 71.A O no hydrogen 2.979 N/A GLU 79.A N GLU 106.A O no hydrogen 2.797 N/A GLY 80.A N VAL 69.A O no hydrogen 2.864 N/A GLU 81.A N ALA 103.A O no hydrogen 2.907 N/A LEU 82.A N LYS 67.A O no hydrogen 3.038 N/A GLY 83.A N ILE 101.A O no hydrogen 2.946 N/A THR 84.A N ARG 63.A O no hydrogen 2.924 N/A ASP 85.A N ALA 99.A O no hydrogen 3.243 N/A LEU 86.A N ASP 85.A OD1 no hydrogen 2.716 N/A VAL 87.A N VAL 97.A O no hydrogen 2.792 N/A SER 88.A N THR 21.A O no hydrogen 2.907 N/A SER 88.A OG VAL 95.A O no hydrogen 3.266 N/A SER 88.A OG THR 96.A OG1 no hydrogen 2.999 N/A VAL 95.A N PRO 93.A O no hydrogen 2.722 N/A THR 96.A OG1 SER 88.A OG no hydrogen 2.999 N/A VAL 97.A N VAL 87.A O no hydrogen 3.066 N/A ARG 98.A N GLN 145.A OE1 no hydrogen 3.186 N/A ARG 98.A NH1 THR 61.A O no hydrogen 3.127 N/A ARG 98.A NH1 THR 84.A OG1 no hydrogen 2.861 N/A ARG 98.A NH2 THR 61.A O no hydrogen 2.801 N/A ALA 99.A N ASP 85.A O no hydrogen 3.082 N/A ASN 100.A ND2 GLU 136.A O no hydrogen 2.757 N/A ILE 101.A N GLY 83.A O no hydrogen 2.873 N/A ALA 102.A N PHE 40.A O no hydrogen 2.900 N/A ALA 103.A N GLU 81.A O no hydrogen 2.874 N/A ILE 104.A N VAL 42.A O no hydrogen 2.797 N/A THR 105.A N GLU 79.A O no hydrogen 2.871 N/A THR 105.A OG1 GLU 79.A O no hydrogen 3.457 N/A GLU 106.A N GLU 79.A O no hydrogen 3.182 N/A ASP 108.A N LYS 77.A O no hydrogen 2.785 N/A SER 115.A N ILE 112.A O no hydrogen 3.229 N/A SER 115.A OG ILE 112.A O no hydrogen 2.868 N/A ASN 116.A ND2 TYR 17.A OH no hydrogen 2.904 N/A TRP 117.A NE1 GLN 14.A O no hydrogen 3.039 N/A GLU 118.A N ASN 30.A O no hydrogen 2.832 N/A ILE 120.A N ALA 41.A O no hydrogen 2.774 N/A LEU 121.A N LEU 32.A O no hydrogen 2.603 N/A GLY 122.A N ASN 39.A O no hydrogen 2.827 N/A LEU 123.A N ASP 34.A O no hydrogen 2.745 N/A ALA 124.A N SER 37.A O no hydrogen 2.895 N/A TYR 125.A N TRP 187.A O no hydrogen 2.980 N/A ILE 128.A N TYR 125.A O no hydrogen 3.287 N/A ALA 129.A N ALA 126.A O no hydrogen 2.967 N/A ARG 130.A N ASN 39.A OD1 no hydrogen 2.843 N/A SER 134.A N ASP 132.A OD2 no hydrogen 3.269 N/A SER 134.A OG ASP 132.A OD2 no hydrogen 2.541 N/A LEU 135.A N ASP 132.A O no hydrogen 3.095 N/A SER 141.A N PRO 137.A O no hydrogen 3.275 N/A SER 141.A OG GLU 136.A OE2 no hydrogen 2.616 N/A LEU 142.A N PHE 138.A O no hydrogen 2.967 N/A VAL 143.A N PHE 139.A O no hydrogen 2.954 N/A LYS 144.A N ASP 140.A O no hydrogen 2.929 N/A LYS 144.A NZ GLU 136.A OE1 no hydrogen 3.385 N/A GLN 145.A N SER 141.A O no hydrogen 3.204 N/A GLN 145.A NE2 ARG 98.A O no hydrogen 3.104 N/A THR 146.A N LEU 142.A O no hydrogen 3.201 N/A THR 146.A OG1 LEU 142.A O no hydrogen 2.466 N/A VAL 148.A N THR 146.A OG1 no hydrogen 3.345 N/A LEU 151.A N PRO 149.A O no hydrogen 2.903 N/A PHE 152.A N PHE 321.A O no hydrogen 3.185 N/A SER 153.A N ILE 165.A O no hydrogen 3.000 N/A SER 153.A OG GLY 168.A O no hydrogen 2.890 N/A SER 153.A OG TYR 318.A OH no hydrogen 2.549 N/A LEU 154.A N VAL 319.A O no hydrogen 2.840 N/A GLN 155.A N SER 163.A O no hydrogen 2.891 N/A GLN 155.A NE2 SER 333.A OG no hydrogen 3.108 N/A CYS 157.A N GLY 161.A O no hydrogen 2.948 N/A VAL 160.A N GLY 10.A O no hydrogen 3.038 N/A GLY 161.A N CYS 157.A O no hydrogen 3.372 N/A GLY 162.A N LEU 8.A O no hydrogen 2.971 N/A SER 163.A N GLN 155.A O no hydrogen 2.827 N/A MET 164.A N ASN 7.A OD1 no hydrogen 2.679 N/A ILE 165.A N SER 153.A O no hydrogen 2.922 N/A GLY 167.A N LEU 151.A O no hydrogen 2.944 N/A ASP 170.A N TYR 318.A OH no hydrogen 2.953 N/A SER 172.A N ASP 170.A OD2 no hydrogen 2.987 N/A SER 172.A OG ASP 170.A OD1 no hydrogen 3.412 N/A SER 172.A OG ASP 170.A OD2 no hydrogen 2.760 N/A LEU 173.A N ASP 170.A O no hydrogen 3.061 N/A TYR 174.A N HIS 171.A O no hydrogen 3.475 N/A TYR 174.A OH HIS 171.A ND1 no hydrogen 3.320 N/A THR 175.A N VAL 332.A O no hydrogen 2.971 N/A SER 177.A OG LEU 178.A O no hydrogen 3.105 N/A TRP 179.A N PHE 330.A O no hydrogen 2.797 N/A THR 181.A N ILE 328.A O no hydrogen 2.676 N/A THR 181.A OG1 MET 272.A O no hydrogen 2.730 N/A ILE 183.A N LYS 326.A O no hydrogen 2.865 N/A ARG 184.A N GLU 190.A O no hydrogen 2.715 N/A ARG 184.A NH1 GLU 190.A OE2 no hydrogen 3.456 N/A ARG 184.A NH1 TYR 355.A O no hydrogen 2.936 N/A ARG 184.A NH2 ASN 356.A OD1 no hydrogen 3.124 N/A TRP 187.A N ARG 185.A O no hydrogen 2.968 N/A TRP 187.A N TYR 188.A O no hydrogen 3.316 N/A TRP 187.A NE1 GLU 190.A OE1 no hydrogen 2.769 N/A TYR 189.A OH LEU 123.A O no hydrogen 2.742 N/A VAL 191.A N SER 215.A O no hydrogen 2.946 N/A ILE 193.A N ASN 211.A OD1 no hydrogen 2.806 N/A VAL 194.A N TYR 270.A O no hydrogen 2.941 N/A ARG 195.A NE GLU 197.A OE2 no hydrogen 2.815 N/A ARG 195.A NH2 GLU 197.A OE2 no hydrogen 2.876 N/A GLU 197.A N SER 268.A O no hydrogen 3.105 N/A ILE 198.A N GLN 201.A O no hydrogen 2.838 N/A ASN 199.A N VAL 266.A O no hydrogen 2.832 N/A GLN 201.A N ILE 198.A O no hydrogen 3.061 N/A LEU 203.A N VAL 196.A O no hydrogen 3.132 N/A MET 205.A N TYR 210.A OH no hydrogen 3.310 N/A LYS 208.A N ASP 206.A OD1 no hydrogen 3.426 N/A LYS 208.A NZ ASP 352.A O no hydrogen 2.831 N/A LYS 208.A NZ GLY 354.A O no hydrogen 3.344 N/A GLU 209.A N ASP 206.A O no hydrogen 3.069 N/A TYR 210.A N CYS 207.A O no hydrogen 3.283 N/A ASN 211.A ND2 ILE 193.A O no hydrogen 2.704 N/A ASN 211.A ND2 CYS 353.A O no hydrogen 2.775 N/A TYR 212.A N GLU 209.A O no hydrogen 3.206 N/A LYS 214.A NZ ASP 213.A OD1 no hydrogen 3.484 N/A LYS 214.A NZ THR 305.A O no hydrogen 2.605 N/A SER 215.A OG ASN 211.A OD1 no hydrogen 2.816 N/A ILE 216.A N THR 307.A O no hydrogen 2.996 N/A VAL 217.A N TYR 189.A O no hydrogen 3.125 N/A ASP 218.A N MET 309.A O no hydrogen 3.074 N/A SER 219.A N THR 35.A OG1 no hydrogen 3.050 N/A SER 219.A OG VAL 33.A O no hydrogen 3.036 N/A GLY 220.A N ASP 218.A OD1 no hydrogen 2.824 N/A THR 221.A N ASP 218.A O no hydrogen 3.320 N/A THR 221.A OG1 ASP 218.A OD2 no hydrogen 2.570 N/A THR 222.A OG1 GLY 13.A O no hydrogen 3.484 N/A ASN 223.A ND2 SER 301.A OG no hydrogen 2.565 N/A LEU 224.A N ALA 299.A O no hydrogen 3.169 N/A ARG 225.A N VAL 308.A O no hydrogen 2.865 N/A LEU 226.A N SER 301.A O no hydrogen 2.859 N/A PHE 231.A N PRO 227.A O no hydrogen 2.748 N/A GLU 232.A N LYS 228.A O no hydrogen 3.043 N/A ALA 233.A N LYS 229.A O no hydrogen 3.222 N/A ALA 234.A N VAL 230.A O no hydrogen 2.697 N/A VAL 235.A N PHE 231.A O no hydrogen 2.755 N/A ALA 236.A N GLU 232.A O no hydrogen 3.087 N/A SER 237.A N ALA 233.A O no hydrogen 3.145 N/A SER 237.A N ALA 234.A O no hydrogen 3.174 N/A ILE 238.A N ALA 234.A O no hydrogen 2.976 N/A LYS 239.A N VAL 235.A O no hydrogen 2.805 N/A ALA 240.A N ALA 236.A O no hydrogen 3.228 N/A ALA 241.A N SER 237.A O no hydrogen 3.096 N/A SER 242.A N LYS 239.A O no hydrogen 2.950 N/A SER 242.A OG ILE 238.A O no hydrogen 2.604 N/A GLY 253.A N PHE 250.A O no hydrogen 3.368 N/A GLU 254.A N GLY 249.A O no hydrogen 2.769 N/A VAL 257.A N TYR 296.A O no hydrogen 3.261 N/A TRP 259.A N ASP 294.A O no hydrogen 3.302 N/A TRP 259.A NE1 GLU 245.A OE1 no hydrogen 2.785 N/A PHE 264.A N TRP 261.A O no hydrogen 2.864 N/A ILE 267.A N ILE 284.A O no hydrogen 2.984 N/A SER 268.A N GLU 197.A O no hydrogen 2.948 N/A SER 268.A OG THR 283.A OG1 no hydrogen 2.675 N/A LEU 269.A N ILE 282.A O no hydrogen 2.923 N/A TYR 270.A N ARG 195.A O no hydrogen 2.944 N/A TYR 270.A OH GLU 197.A OE1 no hydrogen 2.725 N/A TYR 270.A OH GLU 197.A OE2 no hydrogen 2.819 N/A LEU 271.A N PHE 280.A O no hydrogen 2.816 N/A MET 272.A N ILE 192.A O no hydrogen 3.050 N/A GLY 273.A N GLN 278.A O no hydrogen 2.922 N/A VAL 275.A N GLN 278.A OE1 no hydrogen 2.976 N/A GLN 278.A N VAL 275.A O no hydrogen 2.868 N/A GLN 278.A NE2 SER 279.A O no hydrogen 3.188 N/A SER 279.A N PHE 345.A O no hydrogen 2.738 N/A SER 279.A OG PHE 345.A O no hydrogen 3.568 N/A SER 279.A OG THR 347.A OG1 no hydrogen 2.687 N/A PHE 280.A N LEU 271.A O no hydrogen 3.237 N/A ARG 281.A N GLU 342.A O no hydrogen 2.937 N/A ARG 281.A NE GLU 342.A OE2 no hydrogen 3.093 N/A ARG 281.A NH1 TYR 270.A OH no hydrogen 2.765 N/A ARG 281.A NH2 GLU 342.A OE2 no hydrogen 3.015 N/A ILE 282.A N LEU 269.A O no hydrogen 2.809 N/A THR 283.A N ALA 340.A O no hydrogen 2.859 N/A THR 283.A OG1 SER 268.A OG no hydrogen 2.675 N/A ILE 284.A N ILE 267.A O no hydrogen 2.779 N/A GLN 287.A N GLN 287.A OE1 no hydrogen 2.647 N/A GLN 288.A N LEU 285.A O no hydrogen 2.827 N/A TYR 289.A OH PRO 265.A O no hydrogen 2.702 N/A LEU 290.A N PRO 286.A O no hydrogen 2.993 N/A ARG 291.A N LYS 297.A O no hydrogen 3.028 N/A ARG 291.A NH1 SER 12.A OG no hydrogen 2.869 N/A VAL 293.A N CYS 295.A O no hydrogen 3.147 N/A TYR 296.A N VAL 257.A O no hydrogen 2.851 N/A LYS 297.A N ARG 291.A O no hydrogen 2.826 N/A ALA 299.A N TYR 289.A O no hydrogen 2.698 N/A SER 301.A N LEU 224.A O no hydrogen 3.094 N/A SER 303.A OG THR 305.A OG1 no hydrogen 3.235 N/A SER 303.A OG GLY 306.A O no hydrogen 2.674 N/A THR 305.A N SER 303.A OG no hydrogen 2.900 N/A THR 305.A OG1 SER 303.A OG no hydrogen 3.235 N/A THR 307.A N LYS 214.A O no hydrogen 2.812 N/A THR 307.A OG1 TYR 210.A O no hydrogen 2.600 N/A THR 307.A OG1 SER 215.A OG no hydrogen 3.419 N/A VAL 308.A N ARG 225.A O no hydrogen 2.838 N/A MET 309.A N ILE 216.A O no hydrogen 2.805 N/A ALA 311.A N THR 221.A O no hydrogen 2.782 N/A VAL 312.A N THR 222.A O no hydrogen 2.831 N/A MET 314.A N GLY 310.A O no hydrogen 2.990 N/A GLU 315.A N ALA 311.A O no hydrogen 2.844 N/A GLY 316.A N ILE 313.A O no hydrogen 3.444 N/A PHE 317.A N MET 314.A O no hydrogen 2.924 N/A TYR 318.A N ALA 331.A O no hydrogen 2.882 N/A VAL 319.A N LEU 154.A O no hydrogen 3.007 N/A VAL 320.A N GLY 329.A O no hydrogen 2.856 N/A PHE 321.A N PHE 152.A O no hydrogen 2.655 N/A ASP 322.A N ARG 327.A O no hydrogen 2.913 N/A ARG 323.A N PHE 321.A O no hydrogen 3.074 N/A ARG 323.A NE ASN 150.A OD1 no hydrogen 3.045 N/A ARG 323.A NH1 TYR 189.A OH no hydrogen 2.740 N/A ARG 323.A NH2 ASP 140.A OD2 no hydrogen 3.384 N/A ALA 324.A N ASN 150.A O no hydrogen 2.976 N/A ARG 325.A N ASP 322.A O no hydrogen 3.278 N/A ARG 325.A N ASP 322.A OD1 no hydrogen 3.271 N/A ARG 325.A NE ASP 322.A OD1 no hydrogen 3.392 N/A LYS 326.A N ARG 323.A O no hydrogen 3.272 N/A ARG 327.A N ASP 322.A O no hydrogen 3.141 N/A ARG 327.A NE ASP 322.A OD2 no hydrogen 2.902 N/A ARG 327.A NH1 GLU 274.A OE2 no hydrogen 2.813 N/A ARG 327.A NH2 ASP 322.A OD2 no hydrogen 3.437 N/A ILE 328.A N THR 181.A O no hydrogen 2.744 N/A GLY 329.A N VAL 320.A O no hydrogen 3.013 N/A PHE 330.A N TRP 179.A O no hydrogen 2.715 N/A ALA 331.A N TYR 318.A O no hydrogen 3.191 N/A SER 333.A N GLY 316.A O no hydrogen 3.113 N/A ALA 334.A N LEU 173.A O no hydrogen 2.912 N/A CYS 335.A N SER 333.A OG no hydrogen 3.225 N/A CYS 335.A SG SER 333.A OG no hydrogen 3.144 N/A HIS 336.A ND1 SER 333.A O no hydrogen 3.150 N/A ARG 337.A NH1 PHE 264.A O no hydrogen 2.787 N/A ARG 337.A NH2 TRP 261.A O no hydrogen 3.381 N/A ARG 337.A NH2 PHE 264.A O no hydrogen 3.078 N/A ALA 340.A N THR 283.A O no hydrogen 3.431 N/A GLU 342.A N ARG 281.A O no hydrogen 3.087 N/A PHE 345.A N SER 279.A O no hydrogen 2.825 N/A THR 347.A N ASN 277.A O no hydrogen 2.907 N/A THR 347.A OG1 SER 279.A OG no hydrogen 2.687 N/A ASP 352.A N ASP 349.A O no hydrogen 3.107 N/A CYS 353.A N MET 350.A O no hydrogen 2.997 N/A CYS 353.A SG MET 350.A O no hydrogen 3.362 N/A GLY 354.A N GLU 351.A O no hydrogen 3.227 N/A