Finding intermodel H-bonds Finding intramodel H-bonds Constraints relaxed by 0.4 angstroms and 20 degrees Models used: #0 4ell_A.cif H-bonds (donor, acceptor, hydrogen, D..A dist, D-H..A dist): MET 5.A N GLN 1.A O no hydrogen 3.040 N/A ILE 6.A N GLN 2.A O no hydrogen 3.200 N/A LEU 7.A N LEU 3.A O no hydrogen 2.957 N/A ASN 8.A N MET 4.A O no hydrogen 2.923 N/A SER 9.A N ILE 6.A O no hydrogen 3.094 N/A ALA 10.A N LEU 7.A O no hydrogen 3.180 N/A SER 11.A OG GLN 13.A O no hydrogen 3.219 N/A GLN 13.A N SER 11.A OG no hydrogen 2.883 N/A SER 15.A OG GLU 74.A OE2 no hydrogen 2.295 N/A ASN 17.A ND2 GLU 74.A OE1 no hydrogen 3.310 N/A LEU 18.A N SER 15.A O no hydrogen 3.103 N/A LEU 18.A N SER 15.A OG no hydrogen 3.207 N/A ILE 19.A N SER 15.A O no hydrogen 2.865 N/A SER 20.A N GLU 16.A O no hydrogen 2.650 N/A SER 20.A OG ASN 17.A O no hydrogen 2.696 N/A SER 20.A OG ASN 17.A OD1 no hydrogen 3.338 N/A TYR 21.A N ASN 17.A O no hydrogen 3.256 N/A PHE 22.A N LEU 18.A O no hydrogen 3.074 N/A ASN 23.A N ILE 19.A O no hydrogen 2.823 N/A ASN 24.A N SER 20.A O no hydrogen 3.224 N/A ASN 24.A ND2 GLU 81.A OE2 no hydrogen 2.990 N/A CYS 25.A N PHE 22.A O no hydrogen 3.153 N/A CYS 25.A SG TYR 21.A O no hydrogen 3.755 N/A VAL 27.A N SER 90.A OG no hydrogen 3.260 N/A ASN 28.A ND2 ASN 23.A OD1 no hydrogen 3.455 N/A LYS 30.A N ASN 28.A OD1 no hydrogen 3.180 N/A SER 32.A OG PRO 29.A O no hydrogen 2.562 N/A ILE 33.A N PRO 29.A O no hydrogen 2.856 N/A LEU 34.A N LYS 30.A O no hydrogen 2.911 N/A LYS 35.A N GLU 31.A O no hydrogen 3.163 N/A LYS 35.A NZ ASP 39.A OD2 no hydrogen 2.687 N/A ARG 36.A N SER 32.A O no hydrogen 3.042 N/A ARG 36.A NE ASN 96.A OD1 no hydrogen 2.543 N/A ARG 36.A NH2 ASN 96.A OD1 no hydrogen 3.490 N/A VAL 37.A N ILE 33.A O no hydrogen 3.250 N/A LYS 38.A N LEU 34.A O no hydrogen 3.031 N/A ASP 39.A N LYS 35.A O no hydrogen 2.991 N/A ILE 40.A N ARG 36.A O no hydrogen 2.972 N/A GLY 41.A N VAL 37.A O no hydrogen 2.795 N/A TYR 42.A N LYS 38.A O no hydrogen 3.301 N/A PHE 44.A N ILE 40.A O no hydrogen 2.832 N/A LYS 45.A N GLY 41.A O no hydrogen 2.997 N/A GLU 46.A N TYR 42.A O no hydrogen 3.314 N/A LYS 47.A N ILE 43.A O no hydrogen 2.994 N/A LYS 47.A NZ VAL 124.A O no hydrogen 2.986 N/A PHE 48.A N PHE 44.A O no hydrogen 2.871 N/A ALA 49.A N LYS 45.A O no hydrogen 2.962 N/A LYS 50.A N GLU 46.A O no hydrogen 2.845 N/A ALA 51.A N LYS 47.A O no hydrogen 3.132 N/A ALA 51.A N PHE 48.A O no hydrogen 2.914 N/A VAL 52.A N PHE 48.A O no hydrogen 2.901 N/A GLY 53.A N ALA 49.A O no hydrogen 2.819 N/A GLN 60.A N GLU 56.A O no hydrogen 3.099 N/A ARG 61.A N ILE 57.A O no hydrogen 2.978 N/A TYR 62.A N GLY 58.A O no hydrogen 3.352 N/A TYR 62.A OH VAL 37.A O no hydrogen 2.444 N/A LYS 63.A N SER 59.A O no hydrogen 3.020 N/A LEU 64.A N GLN 60.A O no hydrogen 2.992 N/A GLY 65.A N ARG 61.A O no hydrogen 3.034 N/A VAL 66.A N TYR 62.A O no hydrogen 2.857 N/A ARG 67.A N LYS 63.A O no hydrogen 3.095 N/A ARG 67.A NE ASP 12.A OD1 no hydrogen 2.651 N/A ARG 67.A NH1 LEU 7.A O no hydrogen 2.662 N/A ARG 67.A NH1 ASN 8.A O no hydrogen 3.122 N/A ARG 67.A NH2 ASP 12.A OD1 no hydrogen 3.080 N/A ARG 67.A NH2 ASP 12.A OD2 no hydrogen 2.949 N/A LEU 68.A N LEU 64.A O no hydrogen 3.067 N/A TYR 69.A N GLY 65.A O no hydrogen 2.822 N/A TYR 69.A OH HIS 99.A ND1 no hydrogen 2.621 N/A TYR 70.A N VAL 66.A O no hydrogen 3.051 N/A ARG 71.A N ARG 67.A O no hydrogen 3.165 N/A ARG 71.A NH1 GLU 143.A OE1 no hydrogen 2.822 N/A VAL 72.A N LEU 68.A O no hydrogen 2.856 N/A MET 73.A N TYR 69.A O no hydrogen 2.930 N/A GLU 74.A N TYR 70.A O no hydrogen 3.168 N/A SER 75.A N ARG 71.A O no hydrogen 3.145 N/A SER 75.A OG ALA 142.A O no hydrogen 2.637 N/A MET 76.A N VAL 72.A O no hydrogen 2.770 N/A LEU 77.A N MET 73.A O no hydrogen 2.845 N/A LYS 78.A N SER 75.A O no hydrogen 3.366 N/A SER 79.A OG MET 76.A O no hydrogen 2.761 N/A GLU 80.A N MET 76.A O no hydrogen 3.268 N/A GLU 81.A N LEU 77.A O no hydrogen 3.091 N/A GLU 82.A N SER 79.A O no hydrogen 3.092 N/A ARG 83.A N SER 79.A O no hydrogen 3.349 N/A ARG 83.A NH1 GLU 80.A OE2 no hydrogen 2.944 N/A ARG 83.A NH1 ASP 185.A OD1 no hydrogen 2.962 N/A ARG 83.A NH1 ASP 185.A OD2 no hydrogen 3.274 N/A ARG 83.A NH2 ASP 185.A OD1 no hydrogen 3.547 N/A ARG 83.A NH2 ASP 185.A OD2 no hydrogen 2.623 N/A LEU 84.A N GLU 80.A O no hydrogen 2.962 N/A ASN 88.A N SER 85.A OG no hydrogen 3.157 N/A PHE 89.A N SER 85.A O no hydrogen 2.935 N/A SER 90.A N ILE 86.A O no hydrogen 3.148 N/A LYS 91.A N GLN 87.A O no hydrogen 3.006 N/A LYS 91.A NZ LEU 188.A O no hydrogen 2.955 N/A LEU 92.A N ASN 88.A O no hydrogen 2.789 N/A LEU 93.A N PHE 89.A O no hydrogen 3.224 N/A ASN 94.A N SER 90.A O no hydrogen 3.170 N/A ASN 94.A ND2 VAL 27.A O no hydrogen 2.999 N/A ASN 94.A ND2 SER 90.A O no hydrogen 2.822 N/A ASP 95.A N LEU 92.A O no hydrogen 2.969 N/A PHE 98.A N ASP 95.A OD2 no hydrogen 2.892 N/A HIS 99.A N ASP 95.A O no hydrogen 3.162 N/A HIS 99.A ND1 TYR 69.A OH no hydrogen 2.621 N/A HIS 99.A NE2 LEU 93.A O no hydrogen 2.774 N/A MET 100.A N ASN 96.A O no hydrogen 2.883 N/A SER 101.A N ILE 97.A O no hydrogen 2.951 N/A SER 101.A OG ILE 97.A O no hydrogen 2.751 N/A SER 101.A OG ASP 131.A O no hydrogen 3.460 N/A SER 101.A OG TYR 187.A OH no hydrogen 3.073 N/A LEU 102.A N PHE 98.A O no hydrogen 2.891 N/A LEU 103.A N HIS 99.A O no hydrogen 2.825 N/A ALA 104.A N MET 100.A O no hydrogen 2.772 N/A CYS 105.A N SER 101.A O no hydrogen 3.023 N/A ALA 106.A N LEU 102.A O no hydrogen 3.062 N/A LEU 107.A N LEU 103.A O no hydrogen 2.919 N/A GLU 108.A N ALA 104.A O no hydrogen 2.855 N/A VAL 109.A N CYS 105.A O no hydrogen 3.134 N/A VAL 110.A N ALA 106.A O no hydrogen 3.207 N/A MET 111.A N LEU 107.A O no hydrogen 2.830 N/A ALA 112.A N GLU 108.A O no hydrogen 2.980 N/A THR 113.A N VAL 109.A O no hydrogen 3.007 N/A THR 113.A OG1 VAL 109.A O no hydrogen 2.762 N/A TYR 114.A N VAL 110.A O no hydrogen 3.089 N/A TRP 120.A N SER 117.A O no hydrogen 2.995 N/A LEU 122.A N PRO 119.A O no hydrogen 3.141 N/A VAL 124.A N TRP 120.A O no hydrogen 3.222 N/A LEU 125.A N ILE 121.A O no hydrogen 3.168 N/A ASN 126.A N ASN 123.A O no hydrogen 3.272 N/A LEU 127.A N LEU 122.A O no hydrogen 2.726 N/A PHE 132.A N LYS 128.A O no hydrogen 3.106 N/A TYR 133.A N ALA 129.A O no hydrogen 2.749 N/A LYS 134.A N ASP 131.A O no hydrogen 3.308 N/A LYS 134.A NZ MET 186.A O no hydrogen 3.128 N/A VAL 135.A N PHE 132.A O no hydrogen 3.052 N/A ILE 136.A N TYR 133.A O no hydrogen 3.314 N/A PHE 139.A N VAL 135.A O no hydrogen 2.828 N/A ILE 140.A N ILE 136.A O no hydrogen 2.939 N/A LYS 141.A N GLU 137.A O no hydrogen 3.060 N/A ALA 142.A N SER 138.A O no hydrogen 2.911 N/A ALA 142.A N PHE 139.A O no hydrogen 2.960 N/A GLU 143.A N ILE 140.A O no hydrogen 3.270 N/A ASN 145.A N GLU 143.A OE2 no hydrogen 2.934 N/A LEU 146.A N GLU 143.A O no hydrogen 3.369 N/A GLU 149.A N GLU 149.A OE1 no hydrogen 2.787 N/A MET 150.A N THR 147.A O no hydrogen 2.958 N/A MET 150.A N THR 147.A OG1 no hydrogen 3.166 N/A ILE 151.A N THR 147.A O no hydrogen 2.956 N/A LYS 152.A N ARG 148.A O no hydrogen 2.938 N/A HIS 153.A N GLU 149.A O no hydrogen 3.007 N/A HIS 153.A NE2 GLU 108.A OE2 no hydrogen 2.513 N/A LEU 154.A N MET 150.A O no hydrogen 2.823 N/A GLU 155.A N ILE 151.A O no hydrogen 2.772 N/A ARG 156.A N LYS 152.A O no hydrogen 2.830 N/A ARG 156.A NH2 GLU 163.A OE2 no hydrogen 3.569 N/A CYS 157.A N HIS 153.A O no hydrogen 2.892 N/A CYS 157.A SG HIS 153.A O no hydrogen 3.332 N/A GLU 158.A N LEU 154.A O no hydrogen 2.856 N/A HIS 159.A N GLU 155.A O no hydrogen 2.958 N/A ARG 160.A N ARG 156.A O no hydrogen 2.901 N/A ARG 160.A NH1 PHE 118.A O no hydrogen 3.017 N/A ARG 160.A NH2 PHE 118.A O no hydrogen 3.536 N/A ILE 161.A N CYS 157.A O no hydrogen 3.014 N/A MET 162.A N GLU 158.A O no hydrogen 2.931 N/A GLU 163.A N HIS 159.A O no hydrogen 2.883 N/A SER 164.A N ARG 160.A O no hydrogen 2.953 N/A SER 164.A OG ARG 160.A O no hydrogen 3.368 N/A PHE 165.A N ARG 160.A O no hydrogen 3.261 N/A ALA 166.A N ILE 161.A O no hydrogen 2.853 N/A TRP 167.A N SER 164.A O no hydrogen 2.909 N/A TRP 167.A NE1 MET 162.A O no hydrogen 2.792 N/A LEU 168.A N PHE 165.A O no hydrogen 3.290 N/A SER 169.A N ASP 245.A OD1 no hydrogen 3.099 N/A SER 169.A OG ASP 245.A OD2 no hydrogen 2.395 N/A SER 171.A N LEU 168.A O no hydrogen 3.092 N/A SER 171.A OG ALA 166.A O no hydrogen 2.596 N/A LEU 173.A N SER 171.A OG no hydrogen 3.276 N/A PHE 174.A N SER 171.A O no hydrogen 3.306 N/A LEU 176.A N PRO 172.A O no hydrogen 3.176 N/A ILE 177.A N LEU 173.A O no hydrogen 2.857 N/A LYS 178.A N PHE 174.A O no hydrogen 2.895 N/A LYS 178.A NZ ASP 175.A OD2 no hydrogen 3.215 N/A GLN 179.A N ASP 175.A O no hydrogen 3.148 N/A SER 180.A N LEU 176.A O no hydrogen 3.284 N/A SER 180.A OG ILE 177.A O no hydrogen 3.097 N/A THR 182.A N ASP 185.A OD2 no hydrogen 3.062 N/A THR 182.A OG1 GLU 80.A OE1 no hydrogen 2.717 N/A ALA 183.A N SER 138.A OG no hydrogen 2.840 N/A ASP 185.A N THR 182.A OG1 no hydrogen 3.393 N/A MET 186.A N THR 182.A O no hydrogen 3.146 N/A TYR 187.A N ALA 183.A O no hydrogen 3.010 N/A TYR 187.A OH ASP 131.A O no hydrogen 2.510 N/A LEU 188.A N ALA 184.A O no hydrogen 2.974 N/A LEU 188.A N ASP 185.A O no hydrogen 3.201 N/A SER 192.A OG GLU 189.A OE1 no hydrogen 3.059 N/A SER 194.A N GLU 189.A OE2 no hydrogen 2.758 N/A SER 194.A OG MET 186.A O no hydrogen 3.569 N/A SER 194.A OG GLU 189.A OE1 no hydrogen 3.233 N/A SER 194.A OG GLU 189.A OE2 no hydrogen 3.029 N/A LEU 195.A N SER 192.A OG no hydrogen 3.088 N/A SER 196.A N SER 192.A O no hydrogen 2.886 N/A SER 196.A OG SER 192.A O no hydrogen 2.601 N/A LEU 197.A N THR 193.A O no hydrogen 3.051 N/A PHE 198.A N SER 194.A O no hydrogen 2.942 N/A TYR 199.A N LEU 195.A O no hydrogen 3.001 N/A TYR 199.A OH LEU 236.A O no hydrogen 2.768 N/A LYS 200.A N SER 196.A O no hydrogen 2.963 N/A LYS 201.A N LEU 197.A O no hydrogen 3.063 N/A LYS 201.A NZ GLU 158.A OE2 no hydrogen 2.360 N/A VAL 202.A N PHE 198.A O no hydrogen 2.878 N/A TYR 203.A N TYR 199.A O no hydrogen 2.798 N/A ARG 204.A N LYS 200.A O no hydrogen 3.027 N/A LEU 205.A N LYS 201.A O no hydrogen 2.908 N/A ALA 206.A N VAL 202.A O no hydrogen 2.791 N/A TYR 207.A N TYR 203.A O no hydrogen 2.945 N/A LEU 208.A N ARG 204.A O no hydrogen 3.181 N/A ARG 209.A N LEU 205.A O no hydrogen 3.359 N/A ARG 209.A NH1 GLU 163.A OE1 no hydrogen 2.906 N/A ARG 209.A NH1 ASP 249.A OD1 no hydrogen 2.592 N/A ARG 209.A NH2 GLU 163.A OE1 no hydrogen 2.733 N/A LEU 210.A N ALA 206.A O no hydrogen 3.105 N/A ASN 211.A N TYR 207.A O no hydrogen 2.689 N/A THR 212.A N LEU 208.A O no hydrogen 3.185 N/A THR 212.A OG1 LEU 208.A O no hydrogen 3.044 N/A LEU 213.A N ARG 209.A O no hydrogen 3.217 N/A CYS 214.A N LEU 210.A O no hydrogen 2.859 N/A GLU 215.A N ASN 211.A O no hydrogen 2.889 N/A ARG 216.A N THR 212.A O no hydrogen 3.323 N/A ARG 216.A N LEU 213.A O no hydrogen 3.244 N/A LEU 217.A N CYS 214.A O no hydrogen 3.191 N/A LEU 218.A N CYS 214.A O no hydrogen 2.809 N/A HIS 221.A N LEU 218.A O no hydrogen 3.224 N/A GLU 223.A N GLU 223.A OE1 no hydrogen 2.771 N/A LEU 224.A N HIS 221.A O no hydrogen 3.207 N/A HIS 226.A NE2 ALA 328.A O no hydrogen 2.513 N/A ILE 228.A N LEU 224.A O no hydrogen 2.767 N/A TRP 229.A N GLU 225.A O no hydrogen 2.810 N/A TRP 229.A NE1 PRO 329.A O no hydrogen 2.769 N/A THR 230.A N HIS 226.A O no hydrogen 2.924 N/A THR 230.A OG1 HIS 226.A O no hydrogen 2.832 N/A LEU 231.A N ILE 227.A O no hydrogen 3.114 N/A PHE 232.A N ILE 228.A O no hydrogen 2.910 N/A GLN 233.A N TRP 229.A O no hydrogen 2.761 N/A GLN 233.A NE2 TYR 203.A OH no hydrogen 3.228 N/A GLN 233.A NE2 GLN 237.A OE1 no hydrogen 3.229 N/A HIS 234.A N THR 230.A O no hydrogen 2.995 N/A HIS 234.A ND1 GLN 233.A OE1 no hydrogen 3.178 N/A THR 235.A N LEU 231.A O no hydrogen 3.029 N/A THR 235.A OG1 LEU 231.A O no hydrogen 2.813 N/A LEU 236.A N PHE 232.A O no hydrogen 2.972 N/A GLN 237.A N GLN 233.A O no hydrogen 2.835 N/A GLN 237.A NE2 ASN 238.A OD1 no hydrogen 3.585 N/A ASN 238.A N HIS 234.A O no hydrogen 2.704 N/A GLU 239.A N THR 235.A O no hydrogen 2.833 N/A GLU 241.A N GLU 241.A OE1 no hydrogen 2.711 N/A LEU 242.A N GLU 239.A O no hydrogen 3.098 N/A MET 243.A N TYR 240.A O no hydrogen 2.919 N/A ARG 244.A N GLU 241.A O no hydrogen 3.166 N/A ASP 245.A N TRP 167.A O no hydrogen 2.886 N/A ARG 246.A N MET 243.A O no hydrogen 2.873 N/A ARG 246.A NE LEU 242.A O no hydrogen 2.871 N/A ARG 246.A NH1 LEU 291.A O no hydrogen 2.307 N/A ARG 246.A NH1 ILE 292.A O no hydrogen 3.399 N/A HIS 247.A N GLN 250.A OE1 no hydrogen 3.169 N/A LEU 248.A N GLU 163.A O no hydrogen 2.882 N/A ASP 249.A N HIS 247.A ND1 no hydrogen 2.954 N/A GLN 250.A N HIS 247.A O no hydrogen 2.909 N/A GLN 250.A NE2 THR 286.A O no hydrogen 2.814 N/A MET 252.A N LEU 248.A O no hydrogen 3.094 N/A MET 253.A N ASP 249.A O no hydrogen 3.043 N/A CYS 254.A N GLN 250.A O no hydrogen 3.178 N/A CYS 254.A SG GLN 250.A O no hydrogen 3.264 N/A SER 255.A N ILE 251.A O no hydrogen 3.146 N/A SER 255.A OG ILE 251.A O no hydrogen 2.761 N/A MET 256.A N MET 252.A O no hydrogen 3.184 N/A TYR 257.A N MET 253.A O no hydrogen 3.101 N/A GLY 258.A N CYS 254.A O no hydrogen 2.804 N/A ILE 259.A N SER 255.A O no hydrogen 3.035 N/A CYS 260.A N MET 256.A O no hydrogen 3.104 N/A CYS 260.A SG MET 256.A O no hydrogen 3.439 N/A LYS 261.A N TYR 257.A O no hydrogen 2.963 N/A VAL 262.A N GLY 258.A O no hydrogen 3.257 N/A LYS 263.A N CYS 260.A O no hydrogen 3.343 N/A ASN 264.A N LYS 261.A O no hydrogen 2.969 N/A ILE 265.A N CYS 260.A O no hydrogen 2.764 N/A LYS 270.A NZ THR 274.A OG1 no hydrogen 3.021 N/A ILE 271.A N LYS 268.A O no hydrogen 3.063 N/A ILE 272.A N LYS 268.A O no hydrogen 3.234 N/A VAL 273.A N PHE 269.A O no hydrogen 2.713 N/A THR 274.A N LYS 270.A O no hydrogen 3.231 N/A THR 274.A OG1 LYS 270.A O no hydrogen 2.443 N/A ALA 275.A N ILE 271.A O no hydrogen 3.366 N/A ALA 275.A N ILE 272.A O no hydrogen 3.143 N/A TYR 276.A N ILE 272.A O no hydrogen 3.082 N/A TYR 276.A OH ASP 249.A OD2 no hydrogen 2.543 N/A LYS 277.A N VAL 273.A O no hydrogen 3.387 N/A ASP 278.A N ALA 275.A O no hydrogen 3.380 N/A LEU 279.A N TYR 276.A O no hydrogen 2.965 N/A ALA 282.A N LEU 279.A O no hydrogen 2.890 N/A THR 286.A N VAL 283.A O no hydrogen 2.979 N/A THR 286.A OG1 VAL 283.A O no hydrogen 2.994 N/A LYS 288.A N GLN 284.A O no hydrogen 3.114 N/A ARG 289.A N GLU 285.A O no hydrogen 2.751 N/A ARG 289.A NE GLU 285.A OE2 no hydrogen 3.228 N/A VAL 290.A N ASP 298.A O no hydrogen 2.647 N/A ILE 292.A N GLU 296.A O no hydrogen 2.803 N/A ASP 298.A N VAL 290.A O no hydrogen 2.953 N/A SER 299.A N ASP 298.A OD1 no hydrogen 2.570 N/A SER 299.A OG ASP 298.A OD1 no hydrogen 3.320 N/A ILE 300.A N PHE 287.A O no hydrogen 2.949 N/A VAL 302.A N SER 299.A O no hydrogen 3.246 N/A PHE 303.A N SER 299.A O no hydrogen 3.248 N/A TYR 304.A N ILE 300.A O no hydrogen 2.841 N/A ASN 305.A N ILE 301.A O no hydrogen 3.228 N/A SER 306.A N VAL 302.A O no hydrogen 2.889 N/A SER 306.A OG VAL 302.A O no hydrogen 2.576 N/A VAL 307.A N PHE 303.A O no hydrogen 2.902 N/A PHE 308.A N PHE 303.A O no hydrogen 3.034 N/A MET 309.A N TYR 304.A O no hydrogen 2.800 N/A ARG 311.A N VAL 307.A O no hydrogen 3.144 N/A ARG 311.A N PHE 308.A O no hydrogen 3.296 N/A ARG 311.A NH1 GLU 241.A OE2 no hydrogen 2.669 N/A LEU 312.A N PHE 308.A O no hydrogen 2.931 N/A LEU 312.A N MET 309.A O no hydrogen 3.108 N/A ILE 316.A N LEU 312.A O no hydrogen 2.909 N/A LEU 317.A N LYS 313.A O no hydrogen 3.190 N/A TYR 319.A N ILE 316.A O no hydrogen 3.094 N/A ALA 320.A N LEU 317.A O no hydrogen 2.959 N/A SER 321.A N GLN 318.A O no hydrogen 2.935 N/A SER 321.A OG GLN 318.A O no hydrogen 2.581 N/A ALA 328.A N THR 230.A OG1 no hydrogen 2.758 N/A