<- Bonding Analysis: ../1ABA.pdb -> WW: Well-wrapped HB: Hydrogen Bond SB: Salt Bridge CP: Cation-Pi interaction UW..1: Underwrapped bond in which the two residues are interface residues UW..2: Underwrapped bond in which one is interface residue and one is nearby residue UW..3: Underwrapped bond in which the two residues are nearby residues UWNI: Underwrappped hydrogen bond, but not at the in the interface NPG: Nonpolar Groups from the chain containing intramolecular bond ONPG: Nonpolar Groups from the other chain PG: Polar Groups from the chain containing intramolecular bond OPG: Polar Groups from the other chain HOH: Water molecules npgr: Nonpolar Groups of each residue Dist: Distance between donor and acceptor Energy: Potential Energy - Kcal/mol Criteria: Hydrogen bond: Maximum distances D-A: 3.5 angstroms H-A: 2.5 angstroms Minimum angles DHA: 90 degrees HAAA: 90 degrees DAAA: 90 degrees Salt bridge: Maximum distance N-O: 4 angstroms Positive charge-Negative charge: 4 angstroms Cation-pi interaction: Cationic center-Aromatic center: 10 angstroms Disulfide bond: Maximum distance S-S: 3 angstroms Minimum angle: CB-S-S: 60 degrees Desolvation domain radius: 6 angstroms Threshold of under-wrapping: 12 nonpolar groups Chain : 87 residues Non-standard residues or water molecules: 140 Disulfide bonds: No Type Residue 1 Residue 2 1 S-S -CYS 14 --- -CYS 17 Number of disulfide bonds: 1 Intermolecular hydrogen bonds: No Type Donor Acceptor Dist Energy 1 W-M -HOH 96 O --- -TYR 7 O 2.72 -4.31e+00 2 W-S -HOH 169 O --- -TYR 7 OH 2.78 -8.60e+00 3 M-W -ASP 8 N --- -HOH 93 O 2.89 -2.16e+00 4 W-M -HOH 93 O --- -ASP 8 O 3.45 -2.04e+00 5 W-S -HOH 220 O --- -ASP 8 OD1 3.06 -7.14e+00 6 W-S -HOH 221 O --- -ASP 8 OD2 2.96 -7.80e+00 7 W-S -HOH 241 O --- -ASP 8 OD2 3.38 -5.38e+00 8 W-M -HOH 177 O --- -SER 9 O 2.76 -4.05e+00 9 S-W -SER 9 OG --- -HOH 244 O 3.02 -3.58e+00 10 W-S -HOH 244 O --- -SER 9 OG 3.02 -6.95e+00 11 S-W -ASN 10 ND2 --- -HOH 221 O 2.66 -7.29e+00 12 W-M -HOH 147 O --- -ILE 11 O 3.21 -2.65e+00 13 W-M -HOH 180 O --- -ILE 11 O 2.80 -4.01e+00 14 S-W -HIS 12 NE2 --- -HOH 91 O 2.76 -6.14e+00 15 S-W -HIS 12 ND1 --- -HOH 147 O 2.74 -1.21e+01 16 W-S -HOH 147 O --- -HIS 12 ND1 2.74 -8.76e+00 17 W-M -HOH 90 O --- -LYS 13 O 2.88 -3.71e+00 18 M-W -LYS 13 N --- -HOH 138 O 3.01 -2.25e-01 19 W-M -HOH 139 O --- -LYS 13 O 2.72 -4.42e+00 20 M-W -GLY 15 N --- -HOH 140 O 2.82 -3.04e+00 21 W-S -HOH 96 O --- -ASP 18 OD1 2.67 -1.03e+01 22 W-S -HOH 160 O --- -ASP 18 OD2 3.02 -7.39e+00 23 W-S -HOH 243 O --- -ASP 18 OD2 3.22 -6.31e+00 24 W-S -HOH 244 O --- -ASP 18 OD2 2.93 -8.06e+00 25 W-S -HOH 249 O --- -ASP 18 OD1 3.44 -5.22e+00 26 W-S -HOH 102 O --- -ASN 19 OD1 2.90 -3.59e+00 27 W-S -HOH 103 O --- -ASN 19 OD1 2.96 -3.37e+00 28 W-M -HOH 128 O --- -ASN 19 O 2.94 -3.43e+00 29 S-W -ASN 19 ND2 --- -HOH 141 O 2.84 -4.39e+00 30 W-S -HOH 142 O --- -ASN 19 OD1 3.05 -3.06e+00 31 S-W -ARG 22 NH1 --- -HOH 102 O 2.72 -6.22e+00 32 S-W -ARG 22 NH1 --- -HOH 230 O 2.85 -1.01e+00 33 S-W -ARG 22 NH2 --- -HOH 230 O 3.13 -2.58e+00 34 W-M -HOH 104 O --- -THR 25 O 2.78 -4.10e+00 35 S-W -THR 25 OG1 --- -HOH 245 O 2.86 -4.11e+00 36 W-S -HOH 245 O --- -THR 25 OG1 2.86 -8.03e+00 37 W-M -HOH 166 O --- -VAL 26 O 2.76 -4.17e+00 38 W-M -HOH 105 O --- -LYS 27 O 3.25 -2.59e+00 39 S-W -LYS 27 NZ --- -HOH 148 O 2.85 -4.42e+00 40 W-M -HOH 198 O --- -LYS 27 O 3.50 -1.92e+00 41 W-M -HOH 234 O --- -LYS 28 O 3.00 -3.21e+00 42 W-M -HOH 106 O --- -GLN 29 O 2.76 -4.15e+00 43 W-S -HOH 137 O --- -GLN 29 OE1 3.24 -2.58e+00 44 W-M -HOH 137 O --- -PRO 30 O 3.02 -3.21e+00 45 W-M -HOH 108 O --- -PHE 31 O 2.91 -3.55e+00 46 W-M -HOH 130 O --- -PHE 31 O 3.02 -3.19e+00 47 W-M -HOH 200 O --- -PHE 31 O 2.65 -4.71e+00 48 W-S -HOH 219 O --- -GLU 32 OE2 3.06 -7.14e+00 49 W-S -HOH 246 O --- -GLU 32 OE2 3.04 -7.27e+00 50 W-M -HOH 246 O --- -PHE 33 O 3.17 -2.77e+00 51 W-S -HOH 93 O --- -ASN 35 OD1 2.71 -4.45e+00 52 W-M -HOH 110 O --- -ASN 35 O 2.71 -4.32e+00 53 S-W -ASN 35 ND2 --- -HOH 199 O 3.04 -5.88e+00 54 W-M -HOH 93 O --- -MET 37 O 2.95 -3.42e+00 55 W-M -HOH 97 O --- -PRO 38 O 3.18 -2.73e+00 56 W-M -HOH 201 O --- -PRO 38 O 3.01 -3.19e+00 57 W-M -HOH 206 O --- -PRO 38 O 2.90 -3.58e+00 58 W-S -HOH 165 O --- -GLU 39 OE1 2.82 -8.86e+00 59 W-M -HOH 165 O --- -LYS 40 O 2.91 -3.55e+00 60 W-M -HOH 236 O --- -LYS 40 O 2.91 -3.58e+00 61 W-M -HOH 197 O --- -GLY 41 O 2.87 -3.73e+00 62 M-W -PHE 43 N --- -HOH 112 O 3.03 -2.55e-01 63 W-M -HOH 113 O --- -PHE 43 O 2.92 -3.54e+00 64 W-S -HOH 110 O --- -ASP 44 OD2 3.01 -7.49e+00 65 W-S -HOH 114 O --- -ASP 44 OD1 2.80 -9.05e+00 66 W-S -HOH 202 O --- -ASP 44 OD1 2.98 -7.50e+00 67 W-S -HOH 202 O --- -ASP 44 OD2 3.03 -7.12e+00 68 W-M -HOH 115 O --- -ASP 45 O 2.94 -3.21e+00 69 W-S -HOH 174 O --- -ASP 45 OD1 2.72 -9.81e+00 70 W-S -HOH 247 O --- -ASP 45 OD2 3.36 -5.49e+00 71 W-M -HOH 117 O --- -GLU 46 O 2.93 -3.52e+00 72 W-S -HOH 202 O --- -GLU 46 OE1 3.00 -7.53e+00 73 W-M -HOH 136 O --- -GLU 50 O 3.34 -2.29e+00 74 W-S -HOH 203 O --- -THR 53 OG1 3.22 -5.97e+00 75 W-M -HOH 238 O --- -LYS 54 O 2.70 -4.48e+00 76 W-M -HOH 120 O --- -LEU 55 O 2.74 -4.27e+00 77 S-W -ARG 57 NH1 --- -HOH 143 O 2.90 -2.64e+00 78 S-W -GLN 60 NE2 --- -HOH 88 O1 2.82 -6.18e+00 79 M-W -GLN 60 N --- -HOH 118 O 2.79 -6.12e-01 80 S-W -GLN 60 NE2 --- -HOH 162 O 2.99 -7.14e+00 81 W-S -HOH 162 O --- -GLN 60 OE1 3.06 -2.80e+00 82 W-M -HOH 223 O --- -GLN 60 O 2.83 -3.89e+00 83 W-M -HOH 143 O --- -ILE 61 O 2.90 -3.63e+00 84 W-M -HOH 154 O --- -GLY 62 O 3.08 -3.01e+00 85 W-M -HOH 223 O --- -LEU 63 O 3.25 -2.58e+00 86 W-S -HOH 89 O --- -THR 64 OG1 2.72 -9.17e+00 87 W-S -HOH 119 O --- -THR 64 OG1 3.42 -5.13e+00 88 M-W -THR 64 N --- -HOH 154 O 3.06 -1.87e+00 89 S-W -THR 64 OG1 --- -HOH 154 O 3.34 -6.34e-03 90 W-S -HOH 154 O --- -THR 64 OG1 3.34 -5.49e+00 91 S-W -THR 64 OG1 --- -HOH 159 O 2.74 -9.55e+00 92 W-S -HOH 159 O --- -THR 64 OG1 2.74 -8.97e+00 93 W-M -HOH 94 O --- -MET 65 O 2.81 -4.00e+00 94 W-M -HOH 89 O --- -PRO 66 O 2.81 -3.98e+00 95 S-W -GLN 67 NE2 --- -HOH 119 O 3.02 -3.79e+00 96 W-S -HOH 126 O --- -GLN 67 OE1 2.97 -3.23e+00 97 S-W -GLN 67 NE2 --- -HOH 213 O 3.34 -3.64e-01 98 W-S -HOH 213 O --- -GLN 67 OE1 3.19 -2.57e+00 99 M-W -ASP 72 N --- -HOH 121 O 3.02 -2.18e+00 100 W-M -HOH 132 O --- -ASP 72 O 3.12 -2.90e+00 101 W-S -HOH 135 O --- -ASP 72 OD1 3.33 -5.65e+00 102 W-S -HOH 156 O --- -ASP 72 OD2 3.08 -6.93e+00 103 W-M -HOH 239 O --- -GLY 73 O 2.79 -4.11e+00 104 S-W -SER 74 OG --- -HOH 251 O 3.06 -3.98e+00 105 W-S -HOH 251 O --- -SER 74 OG 3.06 -6.79e+00 106 W-M -HOH 109 O --- -HIS 75 O 2.88 -3.64e+00 107 S-W -HIS 75 ND1 --- -HOH 214 O 2.88 -2.67e+00 108 W-S -HOH 214 O --- -HIS 75 ND1 2.88 -7.68e+00 109 W-M -HOH 145 O --- -ILE 76 O 2.75 -4.26e+00 110 W-M -HOH 240 O --- -ILE 76 O 2.91 -3.57e+00 111 W-S -HOH 123 O --- -ASP 80 OD2 2.62 -1.08e+01 112 W-M -HOH 124 O --- -ASP 80 O 3.18 -2.76e+00 113 W-S -HOH 124 O --- -ASP 80 OD1 2.74 -9.65e+00 114 W-S -HOH 151 O --- -ASP 80 OD1 3.18 -6.48e+00 115 W-S -HOH 216 O --- -ASP 80 OD2 3.47 -5.19e+00 116 W-S -HOH 122 O --- -GLN 81 OE1 2.76 -4.18e+00 117 S-W -GLN 81 NE2 --- -HOH 123 O 2.83 -5.81e+00 118 W-M -HOH 125 O --- -GLN 81 O 2.80 -4.03e+00 119 S-W -GLN 81 NE2 --- -HOH 216 O 2.94 -1.85e+00 120 S-W -ARG 83 NE --- -HOH 124 O 2.98 -2.56e+00 121 W-M -HOH 127 O --- -ARG 83 O 2.74 -4.27e+00 122 W-S -HOH 100 O --- -GLU 84 OE1 2.93 -7.96e+00 123 W-S -HOH 124 O --- -GLU 84 OE2 2.75 -9.48e+00 124 W-S -HOH 146 O --- -GLU 84 OE1 2.79 -9.14e+00 125 W-S -HOH 134 O --- -TYR 85 OH 3.05 -6.84e+00 126 W-S -HOH 135 O --- -TYR 85 OH 2.55 -1.07e+01 127 S-W -LYS 87 NZ --- -HOH 212 O 2.91 -3.50e+00 Water - Main chain hydrogen bonds: 47 Water - Side chain hydrogen bonds: 49 Main chain - Water hydrogen bonds: 7 Side chain - Water hydrogen bonds: 24 128 W-W -HOH 89 O --- -HOH 119 O 2.96 -2.32e+00 129 W-W -HOH 119 O --- -HOH 89 O 2.96 -2.32e+00 130 W-W -HOH 90 O --- -HOH 91 O 3.06 -2.55e+00 131 W-W -HOH 91 O --- -HOH 90 O 3.06 -2.55e+00 132 W-W -HOH 90 O --- -HOH 94 O 2.93 -2.26e+00 133 W-W -HOH 94 O --- -HOH 90 O 2.93 -2.26e+00 134 W-W -HOH 90 O --- -HOH 185 O 3.21 -2.83e+00 135 W-W -HOH 185 O --- -HOH 90 O 3.21 -2.83e+00 136 W-W -HOH 91 O --- -HOH 95 O 2.70 -1.70e+00 137 W-W -HOH 95 O --- -HOH 91 O 2.70 -1.70e+00 138 W-W -HOH 91 O --- -HOH 185 O 3.34 -3.06e+00 139 W-W -HOH 185 O --- -HOH 91 O 3.34 -3.06e+00 140 W-W -HOH 95 O --- -HOH 185 O 2.60 -1.44e+00 141 W-W -HOH 185 O --- -HOH 95 O 2.60 -1.44e+00 142 W-W -HOH 96 O --- -HOH 220 O 2.91 -2.21e+00 143 W-W -HOH 220 O --- -HOH 96 O 2.91 -2.21e+00 144 W-W -HOH 97 O --- -HOH 98 O 2.57 -1.34e+00 145 W-W -HOH 98 O --- -HOH 97 O 2.57 -1.34e+00 146 W-W -HOH 97 O --- -HOH 206 O 2.24 -2.27e-01 147 W-W -HOH 206 O --- -HOH 97 O 2.24 -2.27e-01 148 W-W -HOH 99 O --- -HOH 100 O 3.40 -3.16e+00 149 W-W -HOH 100 O --- -HOH 99 O 3.40 -3.16e+00 150 W-W -HOH 99 O --- -HOH 125 O 2.68 -1.65e+00 151 W-W -HOH 125 O --- -HOH 99 O 2.68 -1.65e+00 152 W-W -HOH 99 O --- -HOH 129 O 3.43 -3.20e+00 153 W-W -HOH 129 O --- -HOH 99 O 3.43 -3.20e+00 154 W-W -HOH 99 O --- -HOH 216 O 2.76 -1.85e+00 155 W-W -HOH 216 O --- -HOH 99 O 2.76 -1.85e+00 156 W-W -HOH 100 O --- -HOH 129 O 3.08 -2.58e+00 157 W-W -HOH 129 O --- -HOH 100 O 3.08 -2.58e+00 158 W-W -HOH 101 O --- -HOH 141 O 2.69 -1.67e+00 159 W-W -HOH 141 O --- -HOH 101 O 2.69 -1.67e+00 160 W-W -HOH 102 O --- -HOH 103 O 3.33 -3.04e+00 161 W-W -HOH 103 O --- -HOH 102 O 3.33 -3.04e+00 162 W-W -HOH 102 O --- -HOH 142 O 3.39 -3.14e+00 163 W-W -HOH 142 O --- -HOH 102 O 3.39 -3.14e+00 164 W-W -HOH 102 O --- -HOH 160 O 3.24 -2.89e+00 165 W-W -HOH 160 O --- -HOH 102 O 3.24 -2.89e+00 166 W-W -HOH 103 O --- -HOH 160 O 2.86 -2.10e+00 167 W-W -HOH 160 O --- -HOH 103 O 2.86 -2.10e+00 168 W-W -HOH 104 O --- -HOH 250 O 3.22 -2.85e+00 169 W-W -HOH 250 O --- -HOH 104 O 3.22 -2.85e+00 170 W-W -HOH 105 O --- -HOH 198 O 3.15 -2.73e+00 171 W-W -HOH 198 O --- -HOH 105 O 3.15 -2.73e+00 172 W-W -HOH 105 O --- -HOH 232 O 2.22 -1.77e-01 173 W-W -HOH 232 O --- -HOH 105 O 2.22 -1.77e-01 174 W-W -HOH 106 O --- -HOH 233 O 2.80 -1.96e+00 175 W-W -HOH 233 O --- -HOH 106 O 2.80 -1.96e+00 176 W-W -HOH 108 O --- -HOH 130 O 3.14 -2.71e+00 177 W-W -HOH 130 O --- -HOH 108 O 3.14 -2.71e+00 178 W-W -HOH 108 O --- -HOH 200 O 2.83 -2.04e+00 179 W-W -HOH 200 O --- -HOH 108 O 2.83 -2.04e+00 180 W-W -HOH 111 O --- -HOH 235 O 2.47 -1.04e+00 181 W-W -HOH 235 O --- -HOH 111 O 2.47 -1.04e+00 182 W-W -HOH 112 O --- -HOH 247 O 2.69 -1.67e+00 183 W-W -HOH 247 O --- -HOH 112 O 2.69 -1.67e+00 184 W-W -HOH 113 O --- -HOH 114 O 2.96 -2.34e+00 185 W-W -HOH 114 O --- -HOH 113 O 2.96 -2.34e+00 186 W-W -HOH 114 O --- -HOH 202 O 3.40 -3.16e+00 187 W-W -HOH 202 O --- -HOH 114 O 3.40 -3.16e+00 188 W-W -HOH 115 O --- -HOH 116 O 2.69 -1.67e+00 189 W-W -HOH 116 O --- -HOH 115 O 2.69 -1.67e+00 190 W-W -HOH 117 O --- -HOH 203 O 2.82 -2.01e+00 191 W-W -HOH 203 O --- -HOH 117 O 2.82 -2.01e+00 192 W-W -HOH 118 O --- -HOH 225 O 2.88 -2.16e+00 193 W-W -HOH 225 O --- -HOH 118 O 2.88 -2.16e+00 194 W-W -HOH 119 O --- -HOH 122 O 2.70 -1.72e+00 195 W-W -HOH 122 O --- -HOH 119 O 2.70 -1.72e+00 196 W-W -HOH 119 O --- -HOH 154 O 2.75 -1.83e+00 197 W-W -HOH 154 O --- -HOH 119 O 2.75 -1.83e+00 198 W-W -HOH 119 O --- -HOH 213 O 2.91 -2.21e+00 199 W-W -HOH 213 O --- -HOH 119 O 2.91 -2.21e+00 200 W-W -HOH 120 O --- -HOH 204 O 3.36 -3.09e+00 201 W-W -HOH 204 O --- -HOH 120 O 3.36 -3.09e+00 202 W-W -HOH 120 O --- -HOH 214 O 2.63 -1.50e+00 203 W-W -HOH 214 O --- -HOH 120 O 2.63 -1.50e+00 204 W-W -HOH 121 O --- -HOH 134 O 2.78 -1.92e+00 205 W-W -HOH 134 O --- -HOH 121 O 2.78 -1.92e+00 206 W-W -HOH 121 O --- -HOH 135 O 2.90 -2.19e+00 207 W-W -HOH 135 O --- -HOH 121 O 2.90 -2.19e+00 208 W-W -HOH 122 O --- -HOH 123 O 3.33 -3.04e+00 209 W-W -HOH 123 O --- -HOH 122 O 3.33 -3.04e+00 210 W-W -HOH 125 O --- -HOH 145 O 2.77 -1.88e+00 211 W-W -HOH 145 O --- -HOH 125 O 2.77 -1.88e+00 212 W-W -HOH 126 O --- -HOH 204 O 2.64 -1.54e+00 213 W-W -HOH 204 O --- -HOH 126 O 2.64 -1.54e+00 214 W-W -HOH 126 O --- -HOH 208 O 3.08 -2.58e+00 215 W-W -HOH 208 O --- -HOH 126 O 3.08 -2.58e+00 216 W-W -HOH 126 O --- -HOH 213 O 2.85 -2.09e+00 217 W-W -HOH 213 O --- -HOH 126 O 2.85 -2.09e+00 218 W-W -HOH 127 O --- -HOH 148 O 2.69 -1.69e+00 219 W-W -HOH 148 O --- -HOH 127 O 2.69 -1.69e+00 220 W-W -HOH 127 O --- -HOH 187 O 2.70 -1.71e+00 221 W-W -HOH 187 O --- -HOH 127 O 2.70 -1.71e+00 222 W-W -HOH 128 O --- -HOH 142 O 2.76 -1.86e+00 223 W-W -HOH 142 O --- -HOH 128 O 2.76 -1.86e+00 224 W-W -HOH 130 O --- -HOH 200 O 3.15 -2.72e+00 225 W-W -HOH 200 O --- -HOH 130 O 3.15 -2.72e+00 226 W-W -HOH 130 O --- -HOH 233 O 3.38 -3.13e+00 227 W-W -HOH 233 O --- -HOH 130 O 3.38 -3.13e+00 228 W-W -HOH 131 O --- -HOH 187 O 2.81 -1.98e+00 229 W-W -HOH 187 O --- -HOH 131 O 2.81 -1.98e+00 230 W-W -HOH 131 O --- -HOH 226 O 3.43 -3.21e+00 231 W-W -HOH 226 O --- -HOH 131 O 3.43 -3.21e+00 232 W-W -HOH 132 O --- -HOH 254 O 2.87 -2.14e+00 233 W-W -HOH 254 O --- -HOH 132 O 2.87 -2.14e+00 234 W-W -HOH 133 O --- -HOH 145 O 2.81 -1.98e+00 235 W-W -HOH 145 O --- -HOH 133 O 2.81 -1.98e+00 236 W-W -HOH 133 O --- -HOH 251 O 2.77 -1.89e+00 237 W-W -HOH 251 O --- -HOH 133 O 2.77 -1.89e+00 238 W-W -HOH 138 O --- -HOH 177 O 3.05 -2.53e+00 239 W-W -HOH 177 O --- -HOH 138 O 3.05 -2.53e+00 240 W-W -HOH 138 O --- -HOH 180 O 2.87 -2.13e+00 241 W-W -HOH 180 O --- -HOH 138 O 2.87 -2.13e+00 242 W-W -HOH 138 O --- -HOH 181 O 2.95 -2.30e+00 243 W-W -HOH 181 O --- -HOH 138 O 2.95 -2.30e+00 244 W-W -HOH 139 O --- -HOH 179 O 2.88 -2.16e+00 245 W-W -HOH 179 O --- -HOH 139 O 2.88 -2.16e+00 246 W-W -HOH 139 O --- -HOH 181 O 2.64 -1.53e+00 247 W-W -HOH 181 O --- -HOH 139 O 2.64 -1.53e+00 248 W-W -HOH 139 O --- -HOH 185 O 3.10 -2.62e+00 249 W-W -HOH 185 O --- -HOH 139 O 3.10 -2.62e+00 250 W-W -HOH 143 O --- -HOH 208 O 2.78 -1.91e+00 251 W-W -HOH 208 O --- -HOH 143 O 2.78 -1.91e+00 252 W-W -HOH 147 O --- -HOH 168 O 2.88 -2.16e+00 253 W-W -HOH 168 O --- -HOH 147 O 2.88 -2.16e+00 254 W-W -HOH 148 O --- -HOH 150 O 3.18 -2.78e+00 255 W-W -HOH 150 O --- -HOH 148 O 3.18 -2.78e+00 256 W-W -HOH 150 O --- -HOH 186 O 2.56 -1.31e+00 257 W-W -HOH 186 O --- -HOH 150 O 2.56 -1.31e+00 258 W-W -HOH 152 O --- -HOH 176 O 2.39 -7.79e-01 259 W-W -HOH 176 O --- -HOH 152 O 2.39 -7.79e-01 260 W-W -HOH 153 O --- -HOH 239 O 2.79 -1.93e+00 261 W-W -HOH 239 O --- -HOH 153 O 2.79 -1.93e+00 262 W-W -HOH 154 O --- -HOH 208 O 2.73 -1.78e+00 263 W-W -HOH 208 O --- -HOH 154 O 2.73 -1.78e+00 264 W-W -HOH 157 O --- -HOH 209 O 3.29 -2.98e+00 265 W-W -HOH 209 O --- -HOH 157 O 3.29 -2.98e+00 266 W-W -HOH 157 O --- -HOH 223 O 3.00 -2.42e+00 267 W-W -HOH 223 O --- -HOH 157 O 3.00 -2.42e+00 268 W-W -HOH 160 O --- -HOH 230 O 3.17 -2.77e+00 269 W-W -HOH 230 O --- -HOH 160 O 3.17 -2.77e+00 270 W-W -HOH 162 O --- -HOH 174 O 3.32 -3.03e+00 271 W-W -HOH 174 O --- -HOH 162 O 3.32 -3.03e+00 272 W-W -HOH 165 O --- -HOH 205 O 2.68 -1.65e+00 273 W-W -HOH 205 O --- -HOH 165 O 2.68 -1.65e+00 274 W-W -HOH 165 O --- -HOH 236 O 2.94 -2.30e+00 275 W-W -HOH 236 O --- -HOH 165 O 2.94 -2.30e+00 276 W-W -HOH 166 O --- -HOH 198 O 2.85 -2.08e+00 277 W-W -HOH 198 O --- -HOH 166 O 2.85 -2.08e+00 278 W-W -HOH 169 O --- -HOH 224 O 2.70 -1.70e+00 279 W-W -HOH 224 O --- -HOH 169 O 2.70 -1.70e+00 280 W-W -HOH 172 O --- -HOH 235 O 2.76 -1.86e+00 281 W-W -HOH 235 O --- -HOH 172 O 2.76 -1.86e+00 282 W-W -HOH 176 O --- -HOH 221 O 3.23 -2.87e+00 283 W-W -HOH 221 O --- -HOH 176 O 3.23 -2.87e+00 284 W-W -HOH 178 O --- -HOH 243 O 3.03 -2.48e+00 285 W-W -HOH 243 O --- -HOH 178 O 3.03 -2.48e+00 286 W-W -HOH 178 O --- -HOH 244 O 2.90 -2.20e+00 287 W-W -HOH 244 O --- -HOH 178 O 2.90 -2.20e+00 288 W-W -HOH 179 O --- -HOH 185 O 3.45 -3.23e+00 289 W-W -HOH 185 O --- -HOH 179 O 3.45 -3.23e+00 290 W-W -HOH 186 O --- -HOH 187 O 3.41 -3.17e+00 291 W-W -HOH 187 O --- -HOH 186 O 3.41 -3.17e+00 292 W-W -HOH 198 O --- -HOH 232 O 3.05 -2.52e+00 293 W-W -HOH 232 O --- -HOH 198 O 3.05 -2.52e+00 294 W-W -HOH 199 O --- -HOH 201 O 2.73 -1.77e+00 295 W-W -HOH 201 O --- -HOH 199 O 2.73 -1.77e+00 296 W-W -HOH 207 O --- -HOH 223 O 2.75 -1.83e+00 297 W-W -HOH 223 O --- -HOH 207 O 2.75 -1.83e+00 298 W-W -HOH 207 O --- -HOH 225 O 2.81 -1.99e+00 299 W-W -HOH 225 O --- -HOH 207 O 2.81 -1.99e+00 300 W-W -HOH 209 O --- -HOH 231 O 3.37 -3.11e+00 301 W-W -HOH 231 O --- -HOH 209 O 3.37 -3.11e+00 302 W-W -HOH 215 O --- -HOH 238 O 2.96 -2.34e+00 303 W-W -HOH 238 O --- -HOH 215 O 2.96 -2.34e+00 304 W-W -HOH 218 O --- -HOH 233 O 2.74 -1.82e+00 305 W-W -HOH 233 O --- -HOH 218 O 2.74 -1.82e+00 306 W-W -HOH 220 O --- -HOH 242 O 2.95 -2.31e+00 307 W-W -HOH 242 O --- -HOH 220 O 2.95 -2.31e+00 308 W-W -HOH 220 O --- -HOH 249 O 3.41 -3.17e+00 309 W-W -HOH 249 O --- -HOH 220 O 3.41 -3.17e+00 310 W-W -HOH 222 O --- -HOH 243 O 2.44 -9.43e-01 311 W-W -HOH 243 O --- -HOH 222 O 2.44 -9.43e-01 312 W-W -HOH 222 O --- -HOH 249 O 2.93 -2.26e+00 313 W-W -HOH 249 O --- -HOH 222 O 2.93 -2.26e+00 314 W-W -HOH 226 O --- -HOH 227 O 2.52 -1.20e+00 315 W-W -HOH 227 O --- -HOH 226 O 2.52 -1.20e+00 316 W-W -HOH 229 O --- -HOH 249 O 3.11 -2.64e+00 317 W-W -HOH 249 O --- -HOH 229 O 3.11 -2.64e+00 318 W-W -HOH 230 O --- -HOH 243 O 3.12 -2.66e+00 319 W-W -HOH 243 O --- -HOH 230 O 3.12 -2.66e+00 320 W-W -HOH 234 O --- -HOH 250 O 2.97 -2.36e+00 321 W-W -HOH 250 O --- -HOH 234 O 2.97 -2.36e+00 322 W-W -HOH 235 O --- -HOH 246 O 3.03 -2.49e+00 323 W-W -HOH 246 O --- -HOH 235 O 3.03 -2.49e+00 324 W-W -HOH 235 O --- -HOH 252 O 2.75 -1.82e+00 325 W-W -HOH 252 O --- -HOH 235 O 2.75 -1.82e+00 326 W-W -HOH 241 O --- -HOH 242 O 3.02 -2.47e+00 327 W-W -HOH 242 O --- -HOH 241 O 3.02 -2.47e+00 Water - Water hydrogen bonds: 200 Number of intermolecular hydrogen bonds: 327 Wrapping of intramolecular hydrogen bonds: No Type Donor Acceptor Dist Energy Wrap NPG PG ONPG OPG HOH Wr.Residue npgr 1 M-M -PHE 2 N --- -PRO 30 O 3.07 -2.83e+00 WWNI 24 44 0 0 6 2 M-M -LYS 3 N --- -PHE 69 O 3.07 -2.34e+00 WWNI 28 55 0 0 1 3 M-M -VAL 4 N --- -GLU 32 O 2.92 -3.45e+00 WWNI 27 44 0 0 5 4 S-S -TYR 5 OH --- -GLU 50 OE2 2.73 -4.91e+00 WWNI 30 65 0 0 3 5 M-M -TYR 5 N --- -GLN 67 O 2.87 -3.73e+00 WWNI 29 54 0 0 2 6 M-M -GLY 6 N --- -ILE 34 O 2.95 -3.22e+00 WWNI 30 44 0 0 4 7 M-S -ASP 8 N --- -ASN 35 OD1 3.29 -1.31e+00 WWNI 18 55 0 0 8 8 S-S -SER 9 OG --- -ASP 18 OD2 2.97 -4.66e+00 WWNI 13 78 0 0 13 9 M-S -ASN 10 N --- -ASP 8 OD1 3.02 -6.84e+00 UWNI 11 39 0 0 10 10 M-M -ILE 11 N --- -ASP 8 O 2.91 -2.33e+00 WWNI 14 43 0 0 13 11 M-M -HIS 12 N --- -ASP 8 O 2.90 -3.54e+00 WWNI 17 48 0 0 11 12 M-S -CYS 14 N --- -SER 9 OG 2.90 -7.38e+00 WWNI 12 57 0 0 14 13 M-S -CYS 17 N --- -CYS 14 SG 3.35 -6.01e-01 WWNI 17 55 0 0 7 14 M-M -ASP 18 N --- -CYS 14 O 3.11 -2.68e+00 WWNI 14 60 0 0 12 15 M-M -ASN 19 N --- -GLY 15 O 2.92 -3.39e+00 WWNI 17 51 0 0 9 16 M-M -ALA 20 N --- -PRO 16 O 3.03 -2.53e+00 WWNI 26 51 0 0 3 17 M-M -LYS 21 N --- -CYS 17 O 3.27 -2.28e+00 WWNI 26 63 0 0 3 18 M-M -ARG 22 N --- -ASP 18 O 3.02 -3.01e+00 WWNI 13 61 0 0 9 19 M-M -LEU 23 N --- -ASN 19 O 2.93 -3.08e+00 WWNI 26 52 0 0 7 20 M-M -LEU 24 N --- -ALA 20 O 3.08 -2.83e+00 WWNI 34 54 0 0 2 21 M-M -THR 25 N --- -LYS 21 O 3.00 -3.04e+00 WWNI 21 53 0 0 5 22 S-M -THR 25 OG1 --- -LYS 21 O 3.24 -2.06e+00 WWNI 21 53 0 0 5 23 M-M -VAL 26 N --- -ARG 22 O 2.89 -3.34e+00 WWNI 14 45 0 0 7 24 M-M -LYS 27 N --- -LEU 23 O 2.99 -2.81e+00 WWNI 25 45 0 0 6 25 M-M -LYS 28 N --- -THR 25 O 2.95 -2.41e+00 WWNI 13 41 0 0 8 26 M-M -GLN 29 N --- -LEU 24 O 2.91 -3.50e+00 WWNI 22 48 0 0 3 27 M-M -GLU 32 N --- -PHE 2 O 2.94 -3.06e+00 WWNI 26 46 0 0 6 28 M-M -ILE 34 N --- -VAL 4 O 2.78 -3.98e+00 WWNI 29 39 0 0 4 29 S-M -ASN 35 ND2 --- -MET 37 O 3.05 -3.53e-01 WWNI 25 51 0 0 5 30 M-M -ILE 36 N --- -GLY 6 O 2.90 -3.38e+00 WWNI 31 55 0 0 2 31 M-S -MET 37 N --- -ASN 35 OD1 3.04 -2.59e+00 WWNI 25 51 0 0 5 32 M-M -VAL 42 N --- -GLU 39 O 2.91 -3.34e+00 WWNI 17 35 0 0 10 33 M-M -ASP 44 N --- -ILE 36 O 2.86 -3.53e+00 WWNI 22 48 0 0 5 34 M-S -LYS 47 N --- -ASP 44 OD1 3.37 -4.92e+00 WWNI 24 53 0 0 5 35 S-S -LYS 47 NZ --- -GLU 46 OE2 2.85 -2.23e+01 WWNI 17 37 0 0 5 36 M-M -ILE 48 N --- -ASP 44 O 3.09 -2.53e+00 WWNI 23 50 0 0 4 37 M-M -ALA 49 N --- -ASP 45 O 2.94 -3.18e+00 WWNI 15 45 0 0 8 38 M-M -GLU 50 N --- -GLU 46 O 3.03 -2.64e+00 WWNI 16 52 0 0 7 39 M-M -LEU 51 N --- -LYS 47 O 2.95 -2.93e+00 WWNI 33 55 0 0 2 40 M-M -LEU 52 N --- -ILE 48 O 2.93 -3.28e+00 WWNI 23 53 0 0 0 41 M-M -THR 53 N --- -ALA 49 O 2.97 -2.85e+00 WWNI 12 48 0 0 6 42 S-M -THR 53 OG1 --- -ALA 49 O 2.94 -3.39e+00 WWNI 12 48 0 0 6 43 S-S -LYS 54 NZ --- -TYR 5 OH 3.24 -2.13e+01 WWNI 33 57 0 0 4 44 M-M -LYS 54 N --- -GLU 50 O 3.00 -3.02e+00 WWNI 17 48 0 0 6 45 M-M -LEU 55 N --- -LEU 51 O 2.92 -3.13e+00 WWNI 27 49 0 0 5 46 M-M -GLY 56 N --- -LEU 52 O 2.88 -1.39e+00 WWNI 14 42 0 0 2 47 M-M -GLY 56 N --- -THR 53 O 3.10 -8.17e-01 UWNI 8 38 0 0 5 48 M-M -ARG 57 N --- -LEU 52 O 3.03 -2.91e+00 WWNI 15 54 0 0 0 49 S-S -ARG 57 NH2 --- -THR 59 OG1 3.30 -3.95e+00 WWNI 13 37 0 0 2 50 S-M -ARG 57 NH2 --- -ILE 61 O 2.82 -2.78e+00 WWNI 13 45 0 0 7 51 M-M -LEU 63 N --- -GLN 60 O 3.03 -2.82e+00 WWNI 13 40 0 0 13 52 M-M -GLN 67 N --- -TYR 5 O 3.07 -2.39e+00 WWNI 29 54 0 0 2 53 M-M -VAL 68 N --- -GLY 77 O 2.78 -3.39e+00 WWNI 23 54 0 0 6 54 M-M -PHE 69 N --- -LYS 3 O 2.93 -3.08e+00 WWNI 28 55 0 0 1 55 M-M -ALA 70 N --- -SER 74 O 2.82 -3.71e+00 WWNI 22 45 0 0 9 56 M-M -GLY 73 N --- -ALA 70 O 2.88 -2.85e+00 WWNI 20 42 0 0 9 57 M-S -SER 74 N --- -ASP 72 OD1 3.21 -6.24e+00 UWNI 9 33 0 0 9 58 S-S -SER 74 OG --- -ASP 72 OD1 2.81 -6.72e+00 UWNI 9 33 0 0 9 59 S-S -HIS 75 NE2 --- -GLN 67 OE1 2.74 -5.38e+00 WWNI 22 60 0 0 7 60 M-M -ILE 76 N --- -VAL 68 O 2.80 -3.62e+00 WWNI 24 46 0 0 6 61 M-M -GLY 77 N --- -VAL 68 O 3.32 -1.94e+00 WWNI 23 54 0 0 6 62 M-S -GLY 78 N --- -GLN 81 OE1 2.82 -3.23e+00 WWNI 15 52 0 0 10 63 M-M -LEU 82 N --- -GLY 78 O 3.01 -2.42e+00 WWNI 27 53 0 0 5 64 M-M -LEU 82 N --- -PHE 79 O 3.03 -3.92e-02 WWNI 34 41 0 0 2 65 M-M -ARG 83 N --- -PHE 79 O 2.93 -3.40e+00 WWNI 27 49 0 0 6 66 S-S -ARG 83 NH2 --- -ASP 80 OD1 2.88 -6.35e+00 WWNI 22 47 0 0 9 67 M-M -GLU 84 N --- -ASP 80 O 3.25 -2.15e+00 WWNI 17 53 0 0 12 68 M-M -TYR 85 N --- -GLN 81 O 2.89 -2.26e+00 WWNI 22 52 0 0 9 69 M-M -LYS 87 N --- -GLU 84 O 3.13 -1.86e+00 UWNI 9 36 0 0 10 70 S-S -LYS 87 NZ --- -GLU 84 OE2 2.90 -2.59e+01 UWNI 9 36 0 0 10 Number of underwrapped intramolecular hydrogen bonds at the interface: 0 Water-mediated hydrogen bonds with 0 water molecules (Donor-Water-Acceptor): Salt bridges: No Type Negative Positive Energy Number of intermolecular salt bridges: 0 Wrapping of intramolecular salt bridges: No Type Negative Positive Energy Wrap NPG PG ONPG OPG HOH Wr.Residue npgr 1 (-+) -GLU 46 --- -LYS 47 -9.90e+01 WWNI 17 37 0 0 5 2 (-+) -GLU 84 --- -LYS 87 -1.02e+02 UWNI 9 36 0 0 10 Number of underwrapped intramolecular salt bridges at the interface: 0 Cation-pi interactions: No Type Cationic Aromatic Energy Number of cation-pi interactions across the interface: 0 Wrapping of intramolecular cation-pi interactions: No Type Cationic Aromatic Energy Wrap NPG PG ONPG OPG HOH Wr.Residue npgr 1 C-P -LYS 3 --- -TYR 5 -2.97e+01 WWNI 35 53 0 0 1 2 C-P -LYS 54 --- -TYR 5 -4.58e+01 WWNI 33 57 0 0 4 3 C-P -LYS 21 --- -PHE 31 6.87e-01 WWNI 25 62 0 0 7 4 C-P -LYS 21 --- -PHE 33 -2.80e+00 WWNI 31 57 0 0 5 Number of underwrapped intramolecular cation-pi at the interface: 0