Finding intermodel H-bonds Finding intramodel H-bonds Constraints relaxed by 0.4 angstroms and 20 degrees Models used: #0 3u45_X.pdb H-bonds (donor, acceptor, hydrogen, D..A dist, D-H..A dist): HIS 4.X N HIS 4.X ND1.B no hydrogen 2.729 N/A GLY 6.X N ASN 11.X O no hydrogen 2.932 N/A GLY 8.X N ASN 11.X OD1 no hydrogen 2.836 N/A ASN 11.X ND2 HIS 4.X O no hydrogen 2.983 N/A GLU 14.X N GLU 14.X OE2.A no hydrogen 2.773 N/A HIS 15.X N GLY 12.X O no hydrogen 2.787 N/A TRP 16.X N PRO 13.X O no hydrogen 3.312 N/A TRP 16.X NE1 GLY 6.X O no hydrogen 3.130 N/A TRP 16.X NE1 ASN 11.X O no hydrogen 3.116 N/A LYS 18.X N HIS 15.X O no hydrogen 3.117 N/A LYS 18.X NZ HIS 15.X ND1 no hydrogen 2.940 N/A ASP 19.X N TRP 16.X O no hydrogen 3.103 N/A PHE 20.X N TRP 16.X O no hydrogen 2.853 N/A ALA 23.X N PHE 20.X O no hydrogen 2.835 N/A LYS 24.X N PRO 21.X O no hydrogen 3.138 N/A GLY 25.X N ILE 22.X O no hydrogen 2.767 N/A ARG 27.X N GLU 205.X OE2 no hydrogen 3.014 N/A ARG 27.X NE GLY 196.X O no hydrogen 3.006 N/A ARG 27.X NH1 PRO 138.X O no hydrogen 3.530 N/A ARG 27.X NH2 PRO 138.X O no hydrogen 3.174 N/A ARG 27.X NH2 GLY 196.X O no hydrogen 3.070 N/A ARG 27.X NH2 VAL 207.X O no hydrogen 3.092 N/A GLN 28.X NE2 LEU 203.X O no hydrogen 3.120 N/A GLN 28.X NE2 GLU 205.X OE2 no hydrogen 3.051 N/A SER 29.X N SER 197.X OG no hydrogen 2.868 N/A SER 29.X OG TYR 194.X OH no hydrogen 2.763 N/A ILE 33.X N THR 108.X O no hydrogen 2.748 N/A THR 35.X N ASP 110.X OD1 no hydrogen 2.830 N/A THR 35.X OG1 ASP 110.X OD1 no hydrogen 3.368 N/A THR 35.X OG1 ASP 110.X OD2 no hydrogen 2.652 N/A HIS 36.X N ASP 34.X OD1.B no hydrogen 3.061 N/A THR 37.X N ASP 34.X O no hydrogen 3.079 N/A THR 37.X OG1 ASP 34.X OD1.A no hydrogen 2.664 N/A ALA 38.X N ASP 34.X O no hydrogen 3.028 N/A LYS 39.X N ILE 256.X O no hydrogen 3.304 N/A ASP 41.X N ALA 258.X O no hydrogen 2.962 N/A SER 43.X N ASP 41.X OD1 no hydrogen 2.829 N/A SER 43.X OG ASP 41.X OD1 no hydrogen 2.830 N/A SER 43.X OG ASP 41.X OD2 no hydrogen 3.272 N/A LEU 44.X N ASP 41.X O no hydrogen 3.161 N/A LYS 45.X N GLY 82.X O no hydrogen 3.275 N/A SER 48.X N LYS 80.X O no hydrogen 2.824 N/A SER 50.X N VAL 78.X O no hydrogen 2.933 N/A TYR 51.X OH HIS 122.X NE2 no hydrogen 2.704 N/A ALA 54.X N TYR 51.X O no hydrogen 3.005 N/A THR 55.X OG1 GLN 53.X O no hydrogen 3.534 N/A SER 56.X OG PHE 176.X O no hydrogen 2.604 N/A LEU 57.X N GLU 69.X O no hydrogen 2.823 N/A ARG 58.X NE GLU 69.X OE1 no hydrogen 2.725 N/A ARG 58.X NH1 GLU 69.X OE1 no hydrogen 3.266 N/A ARG 58.X NH1 GLU 69.X OE2 no hydrogen 2.902 N/A ILE 59.X N ALA 174.X O no hydrogen 2.901 N/A LEU 60.X N ASN 67.X O no hydrogen 2.888 N/A ASN 61.X N LYS 172.X O no hydrogen 2.965 N/A ASN 61.X ND2 ILE 167.X O no hydrogen 3.120 N/A ASN 61.X ND2 ASN 230.X O no hydrogen 3.216 N/A ASN 62.X N ALA 65.X O no hydrogen 3.089 N/A GLY 63.X N ASN 61.X OD1 no hydrogen 2.853 N/A HIS 64.X N ASN 62.X OD1 no hydrogen 2.964 N/A ALA 65.X N ASN 62.X OD1 no hydrogen 2.948 N/A ASN 67.X N LEU 60.X O no hydrogen 2.825 N/A VAL 68.X N PHE 93.X O no hydrogen 2.890 N/A GLU 69.X N ARG 58.X O no hydrogen 2.752 N/A PHE 70.X N ILE 91.X O no hydrogen 2.897 N/A ASP 71.X N THR 55.X O no hydrogen 2.810 N/A SER 73.X N ASP 71.X OD1 no hydrogen 2.986 N/A SER 73.X OG ASP 71.X OD1 no hydrogen 2.724 N/A LYS 76.X NZ THR 55.X OG1 no hydrogen 2.966 N/A LYS 76.X NZ ASP 71.X OD2 no hydrogen 2.899 N/A VAL 78.X N SER 50.X O no hydrogen 2.987 N/A LEU 79.X N TYR 88.X O no hydrogen 2.767 N/A LYS 80.X N SER 48.X O no hydrogen 2.962 N/A GLY 82.X N PRO 46.X O no hydrogen 2.951 N/A LEU 84.X N GLY 81.X O no hydrogen 2.903 N/A TYR 88.X N LEU 79.X O no hydrogen 3.036 N/A TYR 88.X OH ASP 139.X O no hydrogen 2.947 N/A ARG 89.X N TRP 123.X O no hydrogen 2.806 N/A ARG 89.X NE ASP 75.X OD1 no hydrogen 2.959 N/A ARG 89.X NH1 ASP 72.X O no hydrogen 2.997 N/A LEU 90.X N ALA 77.X O no hydrogen 2.929 N/A ILE 91.X N VAL 121.X O no hydrogen 2.913 N/A PHE 93.X N VAL 68.X O no hydrogen 2.998 N/A HIS 94.X N HIS 119.X O no hydrogen 3.028 N/A HIS 94.X ND1 GLN 92.X OE1 no hydrogen 2.821 N/A HIS 96.X N GLU 117.X O no hydrogen 2.900 N/A HIS 96.X ND1 ASN 244.X O no hydrogen 2.745 N/A TRP 97.X N ASN 244.X OD1 no hydrogen 2.854 N/A TRP 97.X NE1 MET 241.X O no hydrogen 2.832 N/A SER 99.X N ASP 243.X OD1 no hydrogen 3.003 N/A SER 99.X OG ASP 243.X OD1 no hydrogen 3.557 N/A SER 99.X OG ASP 243.X OD2 no hydrogen 2.722 N/A GLN 103.X N LEU 100.X O no hydrogen 3.324 N/A GLN 103.X NE2 ASP 243.X OD1 no hydrogen 2.758 N/A SER 105.X N TYR 114.X O no hydrogen 2.981 N/A SER 105.X OG HIS 107.X O no hydrogen 2.825 N/A GLU 106.X N GLU 117.X OE1 no hydrogen 2.832 N/A HIS 107.X N GLU 117.X OE1 no hydrogen 2.828 N/A HIS 107.X ND1 GLU 117.X OE2 no hydrogen 2.743 N/A HIS 107.X NE2 TYR 194.X OH no hydrogen 2.665 N/A THR 108.X N VAL 31.X O no hydrogen 3.432 N/A THR 108.X OG1 ASP 32.X OD1 no hydrogen 2.655 N/A VAL 109.X N LYS 112.X O no hydrogen 3.080 N/A ASP 110.X N ILE 33.X O no hydrogen 2.861 N/A LYS 111.X N ASP 32.X OD1 no hydrogen 2.739 N/A LYS 112.X N VAL 109.X O no hydrogen 2.878 N/A TYR 114.X N SER 105.X OG no hydrogen 2.889 N/A ALA 116.X N LEU 148.X O no hydrogen 3.359 N/A GLU 117.X N HIS 96.X O no hydrogen 2.910 N/A LEU 118.X N ILE 146.X O no hydrogen 2.765 N/A HIS 119.X N HIS 94.X O no hydrogen 2.800 N/A HIS 119.X NE2 GLU 117.X OE2 no hydrogen 2.672 N/A LEU 120.X N LEU 144.X O no hydrogen 2.916 N/A VAL 121.X N GLN 92.X O no hydrogen 2.897 N/A HIS 122.X N ALA 142.X O no hydrogen 2.909 N/A HIS 122.X ND1 ALA 142.X O no hydrogen 3.021 N/A HIS 122.X NE2 TYR 51.X OH no hydrogen 2.704 N/A TRP 123.X N ARG 89.X O no hydrogen 2.931 N/A TRP 123.X NE1 ASP 72.X OD2 no hydrogen 2.784 N/A ASN 124.X N GLY 140.X O no hydrogen 2.802 N/A ASN 124.X ND2 ASP 139.X O no hydrogen 3.177 N/A THR 125.X N THR 87.X O no hydrogen 2.972 N/A THR 125.X OG1 THR 87.X O no hydrogen 3.323 N/A LYS 127.X N ASN 124.X OD1 no hydrogen 3.132 N/A TYR 128.X N ASN 124.X O no hydrogen 3.045 N/A TYR 128.X OH ASP 139.X OD1 no hydrogen 2.550 N/A GLY 129.X N THR 125.X O no hydrogen 3.153 N/A ASP 130.X N TYR 128.X O no hydrogen 2.890 N/A LYS 133.X N ASP 130.X OD1 no hydrogen 2.800 N/A ALA 134.X N ASP 130.X O no hydrogen 2.918 N/A VAL 135.X N PHE 131.X O no hydrogen 3.050 N/A GLN 136.X N LYS 133.X O no hydrogen 3.106 N/A GLN 136.X NE2 GLY 132.X O no hydrogen 3.115 N/A GLN 137.X N ALA 134.X O no hydrogen 2.983 N/A GLY 140.X N GLN 137.X O no hydrogen 3.064 N/A LEU 141.X N CYS 206.X O no hydrogen 2.821 N/A ALA 142.X N HIS 122.X O no hydrogen 2.873 N/A ALA 143.X N THR 208.X O no hydrogen 3.111 N/A LEU 144.X N LEU 120.X O no hydrogen 2.908 N/A GLY 145.X N ILE 210.X O no hydrogen 2.813 N/A ILE 146.X N LEU 118.X O no hydrogen 2.886 N/A LEU 148.X N ALA 116.X O no hydrogen 2.902 N/A LYS 149.X N ILE 216.X O no hydrogen 2.994 N/A GLY 151.X N VAL 218.X O no hydrogen 2.770 N/A LYS 154.X N GLN 222.X OE1 no hydrogen 3.014 N/A LYS 154.X NZ LEU 185.X O no hydrogen 3.467 N/A LEU 157.X N LYS 154.X O no hydrogen 2.947 N/A GLN 158.X N PRO 155.X O no hydrogen 3.121 N/A GLN 158.X NE2 ASP 162.X OD1 no hydrogen 3.134 N/A GLN 158.X NE2 ASP 162.X OD2 no hydrogen 3.053 N/A VAL 161.X N LEU 157.X O no hydrogen 3.105 N/A ASP 162.X N GLN 158.X O no hydrogen 2.896 N/A VAL 163.X N VAL 160.X O no hydrogen 3.219 N/A LEU 164.X N VAL 161.X O no hydrogen 3.387 N/A SER 166.X N VAL 163.X O no hydrogen 2.910 N/A SER 166.X OG VAL 163.X O no hydrogen 2.691 N/A ILE 167.X N LEU 164.X O no hydrogen 2.991 N/A LYS 170.X N ASN 232.X O no hydrogen 2.924 N/A GLY 171.X N ASN 61.X O no hydrogen 2.770 N/A LYS 172.X N THR 169.X O no hydrogen 3.097 N/A ALA 174.X N ILE 59.X O no hydrogen 2.879 N/A PHE 176.X N LEU 57.X O no hydrogen 3.018 N/A THR 177.X OG1 ASN 178.X OD1 no hydrogen 3.445 N/A PHE 179.X N SER 56.X OG no hydrogen 2.887 N/A ARG 182.X N ASP 180.X OD1 no hydrogen 2.944 N/A ARG 182.X NE ASP 180.X OD1 no hydrogen 3.097 N/A ARG 182.X NE ASP 180.X OD2 no hydrogen 3.133 N/A ARG 182.X NH2 ASP 180.X OD2 no hydrogen 2.830 N/A GLY 183.X N ASP 180.X O no hydrogen 3.170 N/A LEU 184.X N PRO 181.X O no hydrogen 2.919 N/A LEU 185.X N ARG 182.X O no hydrogen 3.354 N/A GLU 187.X N GLU 214.X OE2 no hydrogen 3.428 N/A SER 188.X N GLU 214.X OE1 no hydrogen 2.832 N/A ASP 190.X N SER 188.X OG no hydrogen 3.138 N/A TYR 191.X N SER 259.X OG no hydrogen 2.938 N/A TRP 192.X N VAL 211.X O no hydrogen 2.850 N/A THR 193.X N LYS 257.X O no hydrogen 2.806 N/A THR 193.X OG1 TRP 209.X O no hydrogen 2.785 N/A TYR 194.X N TRP 209.X O no hydrogen 3.222 N/A TYR 194.X OH SER 29.X OG no hydrogen 2.763 N/A TYR 194.X OH HIS 107.X NE2 no hydrogen 2.665 N/A GLY 196.X N VAL 207.X O no hydrogen 2.745 N/A SER 197.X N SER 29.X OG no hydrogen 2.920 N/A SER 197.X OG LEU 198.X O no hydrogen 2.840 N/A LEU 198.X N LEU 204.X O no hydrogen 2.919 N/A THR 199.X OG1 GLU 106.X OE1 no hydrogen 2.573 N/A THR 199.X OG1 GLU 106.X OE2 no hydrogen 3.381 N/A LEU 203.X N THR 200.X O no hydrogen 2.805 N/A CYS 206.X SG LEU 204.X O no hydrogen 3.749 N/A VAL 207.X N GLY 196.X O no hydrogen 3.247 N/A THR 208.X N LEU 141.X O no hydrogen 2.867 N/A TRP 209.X N TYR 194.X O no hydrogen 2.961 N/A TRP 209.X NE1 SER 197.X O no hydrogen 2.972 N/A ILE 210.X N ALA 143.X O no hydrogen 2.919 N/A VAL 211.X N TRP 192.X O no hydrogen 2.861 N/A LEU 212.X N GLY 145.X O no hydrogen 2.882 N/A LYS 213.X N ASP 190.X O no hydrogen 2.965 N/A ILE 216.X N PHE 147.X O no hydrogen 2.895 N/A VAL 218.X N LYS 149.X O no hydrogen 2.857 N/A SER 219.X N GLN 222.X OE1 no hydrogen 3.101 N/A SER 219.X OG GLU 221.X OE1 no hydrogen 3.484 N/A SER 220.X OG.B GLU 221.X OE1 no hydrogen 3.246 N/A GLU 221.X N GLU 221.X OE1 no hydrogen 2.811 N/A GLN 222.X N SER 219.X OG no hydrogen 3.125 N/A GLN 222.X NE2 LYS 154.X O no hydrogen 2.979 N/A GLN 222.X NE2 GLN 158.X OE1 no hydrogen 2.910 N/A VAL 223.X N SER 219.X O no hydrogen 3.087 N/A LEU 224.X N SER 220.X O no hydrogen 2.848 N/A LYS 225.X N GLU 221.X O no hydrogen 3.315 N/A LYS 225.X N GLN 222.X O no hydrogen 3.111 N/A PHE 226.X N GLN 222.X O no hydrogen 3.400 N/A ARG 227.X N VAL 223.X O no hydrogen 3.186 N/A ARG 227.X NE GLY 98.X O no hydrogen 2.867 N/A ARG 227.X NH2 ASP 101.X OD1 no hydrogen 2.834 N/A LYS 228.X N LYS 225.X O no hydrogen 3.251 N/A LEU 229.X N PHE 226.X O no hydrogen 3.202 N/A ASN 230.X N LYS 168.X O no hydrogen 2.860 N/A ASN 230.X ND2 GLU 238.X OE2 no hydrogen 2.931 N/A PHE 231.X N GLU 239.X O no hydrogen 2.908 N/A ASN 232.X ND2 ASN 230.X OD1 no hydrogen 3.294 N/A ASN 232.X ND2 GLY 233.X O no hydrogen 2.991 N/A GLY 233.X N GLU 236.X OE1 no hydrogen 2.978 N/A GLU 236.X N GLY 233.X O no hydrogen 3.188 N/A GLU 239.X N ASN 232.X OD1 no hydrogen 2.789 N/A MET 241.X N LEU 229.X O no hydrogen 2.761 N/A ASN 244.X ND2 HIS 64.X O no hydrogen 2.888 N/A ASN 244.X ND2 PHE 95.X O no hydrogen 3.668 N/A TRP 245.X NE1 ASP 243.X OD1 no hydrogen 3.055 N/A ARG 246.X N GLU 106.X OE2 no hydrogen 2.765 N/A ARG 246.X NH1 GLN 28.X OE1 no hydrogen 2.767 N/A ARG 246.X NH1 SER 29.X O no hydrogen 2.833 N/A ARG 246.X NH2 ALA 23.X O no hydrogen 3.154 N/A ARG 246.X NH2 GLN 28.X OE1 no hydrogen 3.352 N/A GLN 249.X N PRO 30.X O no hydrogen 2.772 N/A GLN 249.X NE2 PRO 247.X O no hydrogen 2.846 N/A LYS 252.X NZ GLY 25.X O no hydrogen 2.793 N/A LYS 252.X NZ GLU 26.X OE1 no hydrogen 3.529 N/A ARG 254.X NE LEU 251.X O no hydrogen 2.857 N/A ARG 254.X NH1 GLN 28.X O no hydrogen 2.989 N/A ARG 254.X NH1 PRO 195.X O no hydrogen 2.926 N/A ARG 254.X NH2 GLN 28.X O no hydrogen 2.853 N/A ARG 254.X NH2 PRO 250.X O no hydrogen 2.904 N/A ARG 254.X NH2 LEU 251.X O no hydrogen 3.532 N/A LYS 257.X N THR 193.X O no hydrogen 2.965 N/A LYS 257.X NZ GLN 255.X OE1 no hydrogen 3.294 N/A ALA 258.X N LYS 39.X O no hydrogen 2.866 N/A SER 259.X N TYR 191.X O no hydrogen 2.876 N/A SER 259.X OG TYR 191.X O no hydrogen 3.427 N/A