Finding intermodel H-bonds Finding intramodel H-bonds Constraints relaxed by 0.4 angstroms and 20 degrees Models used: #0 3pao_A.cif H-bonds (donor, acceptor, hydrogen, D..A dist, D-H..A dist): TYR 1.A OH GLU 282.A OE2 no hydrogen 2.854 N/A ASN 5.A N TYR 1.A O no hydrogen 2.543 N/A ASN 5.A ND2 ALA 86.A O no hydrogen 3.135 N/A ALA 6.A N TRP 3.A O no hydrogen 3.087 N/A LEU 7.A N TRP 3.A O no hydrogen 3.350 N/A LEU 7.A N LEU 4.A O no hydrogen 3.250 N/A LYS 9.A N ASN 88.A O no hydrogen 3.045 N/A LYS 9.A NZ LEU 4.A O no hydrogen 3.172 N/A LYS 9.A NZ ASN 5.A O no hydrogen 3.187 N/A LYS 9.A NZ LEU 7.A O no hydrogen 2.582 N/A LYS 9.A NZ GLN 87.A O no hydrogen 2.595 N/A ALA 10.A N SER 304.A OG no hydrogen 3.068 N/A GLU 11.A N HIS 91.A O no hydrogen 2.933 N/A HIS 13.A ND1 THR 238.A O no hydrogen 3.007 N/A HIS 13.A ND1 THR 238.A OG1 no hydrogen 2.831 N/A HIS 15.A N ASP 271.A O no hydrogen 2.861 N/A LEU 16.A N PHE 95.A O no hydrogen 2.958 N/A GLU 17.A N GLU 17.A OE1 no hydrogen 2.789 N/A GLY 18.A N HIS 15.A O no hydrogen 2.730 N/A THR 19.A N LEU 16.A O no hydrogen 2.988 N/A THR 19.A OG1 LEU 16.A O no hydrogen 2.774 N/A LEU 25.A N GLU 21.A O no hydrogen 2.849 N/A PHE 26.A N PRO 22.A O no hydrogen 3.028 N/A ALA 27.A N GLU 23.A O no hydrogen 3.019 N/A LEU 28.A N LEU 24.A O no hydrogen 2.769 N/A ALA 29.A N LEU 25.A O no hydrogen 2.948 N/A GLU 30.A N PHE 26.A O no hydrogen 2.913 N/A ARG 31.A N ALA 27.A O no hydrogen 2.992 N/A ARG 31.A NH1 ASP 75.A OD2 no hydrogen 2.798 N/A ARG 31.A NH2 ASP 72.A OD1 no hydrogen 2.772 N/A ARG 31.A NH2 ASP 75.A OD2 no hydrogen 2.933 N/A ASN 32.A N LEU 28.A O no hydrogen 2.789 N/A ARG 33.A N GLU 30.A O no hydrogen 3.044 N/A ILE 34.A N ALA 29.A O no hydrogen 2.795 N/A THR 43.A N ASP 40.A OD1 no hydrogen 2.918 N/A THR 43.A OG1 ASP 40.A OD1 no hydrogen 2.662 N/A LEU 44.A N ASP 40.A O no hydrogen 2.995 N/A ARG 45.A N VAL 41.A O no hydrogen 2.798 N/A ARG 45.A NH1 GLU 23.A OE2 no hydrogen 3.185 N/A ARG 45.A NH2 GLU 23.A OE2 no hydrogen 3.370 N/A LYS 46.A N GLU 42.A O no hydrogen 3.128 N/A LYS 46.A NZ GLU 42.A OE2 no hydrogen 3.277 N/A ALA 47.A N THR 43.A O no hydrogen 3.294 N/A ALA 47.A N LEU 44.A O no hydrogen 3.061 N/A TYR 48.A N ARG 45.A O no hydrogen 3.118 N/A ASN 51.A N GLU 55.A OE1 no hydrogen 2.818 N/A LEU 53.A N GLU 197.A OE2 no hydrogen 2.918 N/A GLN 54.A NE2 ASP 58.A OD1 no hydrogen 3.124 N/A GLU 55.A N ASN 52.A OD1 no hydrogen 2.962 N/A LEU 57.A N LEU 53.A O no hydrogen 2.923 N/A ASP 58.A N GLN 54.A O no hydrogen 2.953 N/A TYR 60.A N PHE 56.A O no hydrogen 2.806 N/A TYR 60.A OH ASP 97.A OD2 no hydrogen 2.840 N/A TYR 61.A N LEU 57.A O no hydrogen 2.756 N/A TYR 61.A OH SER 166.A OG no hydrogen 2.784 N/A ALA 62.A N ASP 58.A O no hydrogen 3.109 N/A GLY 63.A N LEU 59.A O no hydrogen 2.888 N/A ALA 64.A N TYR 61.A O no hydrogen 3.126 N/A ASP 65.A N ALA 62.A O no hydrogen 3.330 N/A VAL 66.A N GLY 63.A O no hydrogen 3.404 N/A LEU 67.A N ALA 64.A O no hydrogen 3.057 N/A ARG 68.A N ASP 72.A OD2 no hydrogen 2.713 N/A ARG 68.A NE ASP 65.A O no hydrogen 3.035 N/A ARG 68.A NH2 ASP 65.A OD1 no hydrogen 3.276 N/A THR 69.A N ASP 72.A OD2 no hydrogen 2.662 N/A GLN 71.A NE2 ASP 75.A OD1 no hydrogen 2.929 N/A ASP 72.A N THR 69.A OG1 no hydrogen 3.128 N/A PHE 73.A N THR 69.A O no hydrogen 3.156 N/A TYR 74.A N GLU 70.A O no hydrogen 2.864 N/A TYR 74.A OH ASP 121.A OD2 no hydrogen 2.654 N/A ASP 75.A N GLN 71.A O no hydrogen 2.830 N/A LEU 76.A N ASP 72.A O no hydrogen 2.932 N/A THR 77.A N PHE 73.A O no hydrogen 3.247 N/A THR 77.A OG1 PHE 73.A O no hydrogen 2.913 N/A TRP 78.A N TYR 74.A O no hydrogen 2.799 N/A ALA 79.A N ASP 75.A O no hydrogen 2.981 N/A TYR 80.A N LEU 76.A O no hydrogen 3.428 N/A TYR 80.A OH GLU 11.A OE1 no hydrogen 2.767 N/A LEU 81.A N THR 77.A O no hydrogen 2.871 N/A GLN 82.A N TRP 78.A O no hydrogen 2.950 N/A LYS 83.A N ALA 79.A O no hydrogen 3.267 N/A CYS 84.A N TYR 80.A O no hydrogen 2.899 N/A CYS 84.A SG TYR 80.A O no hydrogen 3.393 N/A LYS 85.A N LEU 81.A O no hydrogen 2.998 N/A LYS 85.A NZ LEU 126.A O no hydrogen 2.954 N/A ALA 86.A N GLN 82.A O no hydrogen 3.017 N/A GLN 87.A N LYS 83.A O no hydrogen 2.974 N/A GLN 87.A N CYS 84.A O no hydrogen 3.018 N/A GLN 87.A NE2 GLU 282.A OE1 no hydrogen 2.894 N/A ASN 88.A N LYS 85.A O no hydrogen 3.297 N/A VAL 89.A N CYS 84.A O no hydrogen 2.923 N/A VAL 90.A N LYS 9.A O no hydrogen 2.702 N/A VAL 92.A N ARG 129.A O no hydrogen 2.796 N/A GLU 93.A N GLU 11.A O no hydrogen 2.942 N/A PHE 95.A N LEU 14.A O no hydrogen 2.622 N/A PHE 96.A N ILE 133.A O no hydrogen 3.146 N/A ASP 97.A N GLU 17.A OE2 no hydrogen 2.626 N/A THR 100.A N ASP 97.A O no hydrogen 2.993 N/A HIS 101.A N PRO 98.A O no hydrogen 2.927 N/A THR 102.A N PRO 98.A O no hydrogen 2.859 N/A THR 102.A OG1 PRO 98.A O no hydrogen 3.217 N/A THR 102.A OG1 GLN 99.A O no hydrogen 3.536 N/A ASP 103.A N GLN 99.A O no hydrogen 2.933 N/A ARG 104.A N HIS 101.A O no hydrogen 2.915 N/A ARG 104.A NH1 LEU 67.A O no hydrogen 3.413 N/A ARG 104.A NH2 LEU 67.A O no hydrogen 2.591 N/A GLY 105.A N THR 102.A O no hydrogen 2.896 N/A ILE 106.A N HIS 101.A O no hydrogen 3.137 N/A VAL 110.A N PRO 107.A O no hydrogen 2.969 N/A VAL 111.A N PRO 107.A O no hydrogen 3.256 N/A LEU 112.A N PHE 108.A O no hydrogen 3.141 N/A ALA 113.A N GLU 109.A O no hydrogen 2.891 N/A GLY 114.A N VAL 110.A O no hydrogen 3.187 N/A ILE 115.A N VAL 111.A O no hydrogen 3.197 N/A ARG 116.A N LEU 112.A O no hydrogen 2.709 N/A ARG 116.A NH1 ARG 116.A O no hydrogen 3.093 N/A ALA 117.A N ALA 113.A O no hydrogen 2.863 N/A ALA 118.A N GLY 114.A O no hydrogen 3.192 N/A LEU 119.A N ILE 115.A O no hydrogen 2.904 N/A ARG 120.A N ARG 116.A O no hydrogen 2.975 N/A ARG 120.A NH1 GLU 123.A OE2 no hydrogen 2.652 N/A ASP 121.A N ALA 117.A O no hydrogen 3.202 N/A GLY 122.A N ALA 118.A O no hydrogen 2.772 N/A GLU 123.A N LEU 119.A O no hydrogen 2.999 N/A LYS 124.A N ARG 120.A O no hydrogen 2.997 N/A LEU 125.A N ASP 121.A O no hydrogen 2.797 N/A LEU 126.A N GLY 122.A O no hydrogen 3.041 N/A GLY 127.A N GLU 123.A O no hydrogen 3.065 N/A ILE 128.A N GLY 122.A O no hydrogen 2.954 N/A ARG 129.A N VAL 90.A O no hydrogen 3.221 N/A GLY 131.A N VAL 92.A O no hydrogen 2.880 N/A ILE 133.A N PRO 94.A O no hydrogen 2.845 N/A LEU 134.A N ALA 161.A O no hydrogen 3.099 N/A SER 135.A N PHE 96.A O no hydrogen 2.966 N/A PHE 136.A N GLY 163.A O no hydrogen 3.069 N/A LEU 137.A N GLN 99.A OE1 no hydrogen 2.791 N/A ARG 138.A N ASP 165.A O no hydrogen 2.887 N/A ARG 138.A NE HIS 171.A O no hydrogen 3.130 N/A ARG 138.A NH1 HIS 193.A O no hydrogen 3.139 N/A ARG 138.A NH2 HIS 171.A O no hydrogen 2.975 N/A HIS 139.A ND1 SER 166.A OG no hydrogen 2.637 N/A LEU 140.A N LEU 137.A O no hydrogen 3.297 N/A SER 141.A N GLN 144.A OE1 no hydrogen 3.020 N/A SER 141.A OG GLN 144.A OE1 no hydrogen 3.248 N/A GLN 144.A N SER 141.A OG no hydrogen 2.974 N/A ALA 145.A N SER 141.A O no hydrogen 3.148 N/A GLN 146.A N GLU 142.A O no hydrogen 2.779 N/A LYS 147.A N GLU 143.A O no hydrogen 2.989 N/A THR 148.A N GLN 144.A O no hydrogen 3.073 N/A THR 148.A OG1 GLN 144.A O no hydrogen 3.505 N/A LEU 149.A N ALA 145.A O no hydrogen 2.782 N/A ASP 150.A N GLN 146.A O no hydrogen 2.920 N/A GLN 151.A N LYS 147.A O no hydrogen 3.227 N/A ALA 152.A N THR 148.A O no hydrogen 3.053 N/A LEU 153.A N ASP 150.A O no hydrogen 3.453 N/A ARG 156.A N LEU 153.A O no hydrogen 3.012 N/A ARG 156.A NE GLU 186.A O no hydrogen 3.347 N/A ARG 156.A NH1 LEU 153.A O no hydrogen 3.484 N/A ARG 156.A NH2 GLU 186.A O no hydrogen 3.371 N/A ALA 158.A N PHE 155.A O no hydrogen 2.629 N/A PHE 159.A N ARG 156.A O no hydrogen 3.102 N/A ILE 160.A N LEU 132.A O no hydrogen 2.914 N/A VAL 162.A N LEU 189.A O no hydrogen 2.931 N/A GLY 163.A N LEU 134.A O no hydrogen 2.713 N/A ASP 165.A N PHE 136.A O no hydrogen 3.062 N/A SER 166.A OG TYR 61.A OH no hydrogen 2.784 N/A SER 166.A OG HIS 139.A ND1 no hydrogen 2.637 N/A SER 167.A OG GLN 54.A OE1 no hydrogen 2.855 N/A GLY 170.A N TYR 202.A OH no hydrogen 2.980 N/A HIS 171.A N GLU 168.A O no hydrogen 2.930 N/A SER 174.A N GLU 205.A OE1 no hydrogen 2.802 N/A SER 174.A OG GLU 205.A OE1 no hydrogen 3.212 N/A LYS 175.A N PRO 172.A O no hydrogen 3.069 N/A LYS 175.A NZ ARG 138.A O no hydrogen 3.171 N/A LYS 175.A NZ LEU 140.A O no hydrogen 2.898 N/A LYS 175.A NZ HIS 171.A ND1 no hydrogen 3.318 N/A PHE 176.A N PRO 173.A O no hydrogen 2.788 N/A GLN 177.A N SER 174.A O no hydrogen 3.121 N/A ARG 178.A NE GLU 142.A OE1 no hydrogen 2.892 N/A ARG 178.A NH2 GLU 142.A OE1 no hydrogen 3.140 N/A ARG 178.A NH2 SER 174.A O no hydrogen 3.106 N/A VAL 179.A N GLU 142.A OE2 no hydrogen 3.241 N/A PHE 180.A N PHE 176.A O no hydrogen 3.107 N/A ASP 181.A N GLN 177.A O no hydrogen 2.880 N/A ARG 182.A N ARG 178.A O no hydrogen 2.900 N/A ARG 182.A NE GLN 146.A OE1 no hydrogen 2.773 N/A ARG 182.A NH1 GLN 146.A O no hydrogen 3.024 N/A ARG 182.A NH1 GLN 146.A OE1 no hydrogen 2.770 N/A ARG 182.A NH1 ASP 150.A OD1 no hydrogen 3.139 N/A ARG 182.A NH2 ASP 150.A OD1 no hydrogen 2.934 N/A ALA 183.A N VAL 179.A O no hydrogen 2.756 N/A ARG 184.A N PHE 180.A O no hydrogen 2.902 N/A ARG 184.A NH1 ASP 181.A OD1 no hydrogen 2.799 N/A SER 185.A N ASP 181.A O no hydrogen 3.006 N/A GLU 186.A N ARG 182.A O no hydrogen 2.862 N/A GLU 186.A N ALA 183.A O no hydrogen 3.122 N/A GLY 187.A N ARG 184.A O no hydrogen 2.836 N/A PHE 188.A N ALA 183.A O no hydrogen 2.832 N/A LEU 189.A N ILE 160.A O no hydrogen 3.292 N/A THR 190.A OG1 LEU 210.A O no hydrogen 2.899 N/A VAL 191.A N VAL 162.A O no hydrogen 3.006 N/A HIS 193.A N LEU 164.A O no hydrogen 2.982 N/A ALA 194.A N ASP 216.A O no hydrogen 3.086 N/A GLY 195.A N GLU 168.A OE2 no hydrogen 2.669 N/A GLU 196.A N GLU 168.A OE1 no hydrogen 2.863 N/A GLU 197.A N GLU 168.A OE1 no hydrogen 3.083 N/A GLY 198.A N GLU 168.A OE1 no hydrogen 2.886 N/A TYR 202.A N PRO 199.A O no hydrogen 2.865 N/A ILE 203.A N PRO 200.A O no hydrogen 2.833 N/A TRP 204.A N PRO 200.A O no hydrogen 3.156 N/A TRP 204.A NE1 ASP 224.A OD2 no hydrogen 2.865 N/A GLU 205.A N GLU 201.A O no hydrogen 2.989 N/A ALA 206.A N TYR 202.A O no hydrogen 2.939 N/A LEU 207.A N ILE 203.A O no hydrogen 2.992 N/A ASP 208.A N TRP 204.A O no hydrogen 2.811 N/A LEU 209.A N GLU 205.A O no hydrogen 2.632 N/A LEU 210.A N GLU 205.A O no hydrogen 3.189 N/A VAL 212.A N ALA 206.A O no hydrogen 3.248 N/A GLU 213.A N THR 190.A O no hydrogen 2.659 N/A ARG 214.A NH1 GLU 93.A OE1 no hydrogen 2.773 N/A ARG 214.A NH1 ALA 307.A O no hydrogen 3.319 N/A ARG 214.A NH2 GLU 93.A OE1 no hydrogen 2.762 N/A ILE 215.A N PRO 236.A O no hydrogen 3.004 N/A ASP 216.A N ALA 192.A O no hydrogen 2.813 N/A HIS 217.A N THR 238.A O no hydrogen 2.884 N/A ARG 220.A N GLY 195.A O no hydrogen 3.089 N/A ARG 220.A NE GLU 223.A OE1 no hydrogen 3.469 N/A ARG 220.A NE GLU 223.A OE2 no hydrogen 2.807 N/A ARG 220.A NH1 GLU 197.A O no hydrogen 2.786 N/A ARG 220.A NH2 GLU 223.A OE1 no hydrogen 3.124 N/A ARG 220.A NH2 GLU 223.A OE2 no hydrogen 3.523 N/A ALA 221.A N GLY 218.A O no hydrogen 3.085 N/A PHE 222.A N VAL 219.A O no hydrogen 3.023 N/A GLU 223.A N ARG 220.A O no hydrogen 3.273 N/A ASP 224.A N ALA 221.A O no hydrogen 2.905 N/A LEU 227.A N ASP 224.A OD1 no hydrogen 3.228 N/A ARG 229.A N ARG 226.A O no hydrogen 3.111 N/A ARG 229.A NE GLU 233.A OE1 no hydrogen 3.093 N/A ARG 229.A NE GLU 233.A OE2 no hydrogen 3.006 N/A ARG 229.A NH1 ASP 208.A OD1 no hydrogen 3.033 N/A ARG 229.A NH1 ASP 208.A OD2 no hydrogen 3.210 N/A ARG 229.A NH2 ASP 208.A OD1 no hydrogen 2.891 N/A LEU 230.A N LEU 227.A O no hydrogen 2.806 N/A ASP 232.A N ARG 228.A O no hydrogen 2.967 N/A GLU 233.A N ARG 229.A O no hydrogen 2.802 N/A GLN 234.A N LEU 230.A O no hydrogen 2.715 N/A LEU 237.A N LYS 265.A O no hydrogen 3.174 N/A THR 238.A N ILE 215.A O no hydrogen 2.852 N/A THR 238.A OG1 HIS 13.A ND1 no hydrogen 2.831 N/A THR 238.A OG1 ILE 215.A O no hydrogen 3.384 N/A THR 238.A OG1 ASP 216.A OD1 no hydrogen 2.589 N/A VAL 239.A N THR 267.A O no hydrogen 3.308 N/A CYS 240.A SG THR 238.A O no hydrogen 3.593 N/A LEU 242.A N ASN 283.A OD1 no hydrogen 2.939 N/A SER 243.A OG ASP 271.A OD2 no hydrogen 2.820 N/A ASN 244.A N CYS 240.A O no hydrogen 3.099 N/A ASN 244.A ND2 HIS 255.A NE2 no hydrogen 2.869 N/A THR 245.A N PRO 241.A O no hydrogen 3.100 N/A LYS 246.A N LEU 242.A O no hydrogen 2.703 N/A LYS 246.A NZ TYR 48.A O no hydrogen 2.590 N/A LEU 247.A N SER 243.A O no hydrogen 2.816 N/A CYS 248.A N THR 245.A O no hydrogen 3.128 N/A CYS 248.A SG PHE 50.A O no hydrogen 3.563 N/A VAL 249.A N ASN 244.A O no hydrogen 2.731 N/A PHE 250.A N ASN 244.A O no hydrogen 3.364 N/A SER 253.A OG ASP 252.A OD2 no hydrogen 3.133 N/A GLN 254.A N ASP 252.A O no hydrogen 3.170 N/A ILE 257.A N HIS 255.A ND1 no hydrogen 3.159 N/A GLU 261.A N LEU 258.A O no hydrogen 2.931 N/A ARG 262.A N ASP 259.A O no hydrogen 2.920 N/A ARG 262.A NH1 GLU 225.A OE1 no hydrogen 3.347 N/A ARG 262.A NH1 GLU 225.A OE2 no hydrogen 2.649 N/A ARG 262.A NH2 GLU 225.A OE1 no hydrogen 3.370 N/A GLY 263.A N LEU 260.A O no hydrogen 2.991 N/A LYS 265.A NZ ASP 306.A OD2 no hydrogen 3.529 N/A VAL 266.A N VAL 264.A O no hydrogen 2.821 N/A THR 267.A N LEU 237.A O no hydrogen 2.760 N/A THR 267.A OG1 LEU 237.A O no hydrogen 3.003 N/A THR 267.A OG1 ASN 269.A OD1 no hydrogen 3.076 N/A ASN 269.A N VAL 239.A O no hydrogen 2.981 N/A SER 270.A N GLU 11.A OE2 no hydrogen 2.622 N/A SER 270.A OG GLU 11.A OE2 no hydrogen 2.538 N/A ASP 271.A N HIS 13.A O no hydrogen 3.083 N/A ALA 274.A N GLY 18.A O no hydrogen 3.031 N/A TYR 275.A N ASP 272.A O no hydrogen 2.997 N/A PHE 276.A N ASP 272.A O no hydrogen 3.020 N/A GLY 278.A N PRO 273.A O no hydrogen 3.146 N/A TYR 279.A N GLU 282.A OE1 no hydrogen 3.027 N/A TYR 279.A OH GLU 21.A OE2 no hydrogen 2.584 N/A THR 281.A N GLN 87.A OE1 no hydrogen 3.198 N/A THR 281.A OG1 ASN 5.A OD1 no hydrogen 2.728 N/A GLU 282.A N TYR 279.A O no hydrogen 2.966 N/A ASN 283.A N TYR 279.A O no hydrogen 3.101 N/A ASN 283.A N VAL 280.A O no hydrogen 2.911 N/A ASN 283.A ND2 TYR 279.A O no hydrogen 2.901 N/A PHE 284.A N VAL 280.A O no hydrogen 3.075 N/A HIS 285.A N THR 281.A O no hydrogen 3.117 N/A ALA 286.A N GLU 282.A O no hydrogen 3.174 N/A LEU 287.A N ASN 283.A O no hydrogen 3.239 N/A GLN 288.A N PHE 284.A O no hydrogen 3.146 N/A GLN 289.A N HIS 285.A O no hydrogen 2.837 N/A SER 290.A N ALA 286.A O no hydrogen 2.862 N/A SER 290.A OG ALA 286.A O no hydrogen 3.374 N/A LEU 291.A N LEU 287.A O no hydrogen 2.843 N/A GLN 296.A N THR 293.A OG1 no hydrogen 2.947 N/A GLN 296.A NE2 GLU 261.A OE2 no hydrogen 2.663 N/A ALA 297.A N THR 293.A O no hydrogen 2.785 N/A ARG 298.A N GLU 294.A O no hydrogen 2.835 N/A ARG 299.A N GLU 295.A O no hydrogen 3.321 N/A ARG 299.A NH1 GLU 261.A OE1 no hydrogen 3.539 N/A ARG 299.A NH1 GLU 261.A OE2 no hydrogen 2.814 N/A LEU 300.A N GLN 296.A O no hydrogen 3.082 N/A ALA 301.A N ALA 297.A O no hydrogen 3.129 N/A GLN 302.A N ARG 298.A O no hydrogen 3.036 N/A ASN 303.A N ARG 299.A O no hydrogen 2.911 N/A SER 304.A N LEU 300.A O no hydrogen 3.187 N/A SER 304.A OG ALA 10.A O no hydrogen 3.305 N/A SER 304.A OG ALA 301.A O no hydrogen 2.741 N/A LEU 305.A N ALA 301.A O no hydrogen 3.278 N/A ASP 306.A N GLN 302.A O no hydrogen 2.788 N/A ALA 307.A N ASN 303.A O no hydrogen 2.749 N/A ARG 308.A N LEU 305.A O no hydrogen 3.354 N/A ARG 308.A NE LEU 305.A O no hydrogen 2.504 N/A ARG 308.A NH2 LEU 305.A O no hydrogen 3.316 N/A LEU 309.A N GLU 93.A OE2 no hydrogen 2.863 N/A