Table 1. Interactions between Protein Atoms and Urea or Water Atoms for Selected Types of Atomsa.
| atom type | ⟨fcp,u⟩ | cont.p,u | ⟨fcp,w⟩ | cont.p,w |
|---|---|---|---|---|
| H2H3α | ||||
| aromatic C | 27 ± 13 | 1.6 (0.35) | 36 ± 15 | 3.0 (0.78) |
| amide O | 59 ± 35 | 2.3 (0.38) | 124 ± 50 | 4.2 (0.82) |
| carboxylate O | 101 ± 65 | 2.9 (0.25) | 329 ± 146 | 8.4 (0.78) |
| amide N | 176 ± 70 | 2.0 (0.34) | 445 ± 256 | 4.5 (0.89) |
| hydroxyl O | 149 ± 148 | 1.9 (0.31) | 447 ± 252 | 5.1 (0.91) |
| aliphatic C | 42 ± 23 | 1.4 (0.42) | 54 ± 31 | 2.2 (0.81) |
| cationic N | 150 ± 98 | 1.8 (0.31) | 399 ± 147 | 4.8 (0.79) |
| H2H3β | ||||
| aromatic C | 26 ± 15 | 1.5 (0.28) | 31 ± 10 | 3.1 (0.72) |
| amide O | 102 ± 41 | 2.6 (0.50) | 173 ± 75 | 4.1 (0.81) |
| carboxylate O | 157 ± 85 | 3.6 (0.35) | 303 ± 139 | 8.3 (0.80) |
| amide N | 427 ± 308 | 2.1 (0.45) | 317 ± 262 | 2.7 (0.89) |
| hydroxyl O | 253 ± 107 | 3.4 (0.39) | 610 ± 249 | 5.7 (0.71) |
| aliphatic C | 60 ± 47 | 1.7 (0.56) | 64 ± 39 | 2.2 (0.81) |
| cationic N | 106 ± 28 | 1.9 (0.22) | 416 ± 79 | 6.3 (0.80) |
| 1UW3 | ||||
| aromatic C | 47 ± 37 | 2.0 (0.49) | 66 ± 46 | 2.8 (0.85) |
| amide O | 95 ± 56 | 2.9 (0.48) | 160 ± 84 | 4.2 (0.82) |
| carboxylate O | 155 ± 61 | 4.0 (0.37) | 351 ± 129 | 8.7 (0.86) |
| amide N | 305 ± 148 | 2.2 (0.43) | 466 ± 313 | 3.5 (0.89) |
| hydroxyl O | 184 ± 91 | 2.4 (0.34) | 572 ± 331 | 5.6 (0.83) |
| aliphatic C | 46 ± 32 | 1.5 (0.48) | 64 ± 42 | 2.2 (0.87) |
| cationic N | 149 ± 56 | 2.1 (0.40) | 291 ± 213 | 3.9 (0.87) |
a
⟨fc⟩: mean force per contact ± standard deviation in units kJ mol–1 nm–1. cont.: mean number of contacts and contact ratio in parentheses. p,u: protein–urea interactions. p,w: protein–water interactions.