| |
|
|
|
No. |
|
PDB |
|
Unconstrained |
|
3 Kcal/Å2 constraint |
|
10 Kcal/Å2 constraint |
| No |
|
Protein |
|
Atoms |
|
ΔHf |
|
RMS |
ΔHf |
|
RMS |
ΔHf |
|
RMS |
ΔHf |
| 1 |
|
Ranasmurfin (2VH3) |
|
4100 |
|
-27063.8 |
|
0.988 |
-30022.3 |
|
0.131 |
-29448.4 |
|
0.068 |
-29175.5 |
| 2 |
|
1-Myoglobin (1M6C) |
|
3312 |
|
-29174.8 |
|
1.596 |
-29303.4 |
|
0.138 |
-28126.3 |
|
0.073 |
-27900.5 |
| 3 |
|
1PE6 |
|
3917 |
|
-24678.2 |
|
0.778 |
-27561.9 |
|
0.142 |
-26720.2 |
|
0.078 |
-26440.1 |
| 4 |
|
1RKW |
|
12791 |
|
-59340.2 |
|
0.794 |
-68933.0 |
|
0.133 |
-66537.9 |
|
0.073 |
-65699.3 |
| 5 |
|
1RPW |
|
6326 |
|
-27322.7 |
|
0.753 |
-31999.0 |
|
0.131 |
-30904.3 |
|
0.073 |
-30516.3 |
| 6 |
|
1SDX |
|
6081 |
|
-37700.3 |
|
0.907 |
-42782.3 |
|
0.140 |
-40816.4 |
|
0.073 |
-40359.3 |
| 7 |
|
1T32 |
|
4507 |
|
-29867.1 |
|
1.038 |
-33624.6 |
|
0.147 |
-32466.3 |
|
0.077 |
-32103.1 |
| 8 |
|
2W1R |
|
2050 |
|
-14609.8 |
|
0.991 |
-15807.6 |
|
0.111 |
-15359.1 |
|
0.057 |
-15264.9 |
| 9 |
|
2ZPT |
|
6211 |
|
-48236.1 |
|
0.663 |
-51319.2 |
|
0.124 |
-50664.7 |
|
0.065 |
-50306.6 |
| 10 |
|
Acyltransferase (1LXA) |
|
3946 |
|
-15266.1 |
|
1.062 |
-18780.7 |
|
0.148 |
-17994.2 |
|
0.088 |
-17694.3 |
| 11 |
|
Alpha tropomyosin (2B9C) |
|
5483 |
|
-36908.8 |
|
1.640 |
-46231.6 |
|
0.170 |
-44045.8 |
|
0.103 |
-43510.4 |
| 12 |
|
Aromatase (3EQM) |
|
7637 |
|
-31474.9 |
|
0.681 |
-35816.2 |
|
0.108 |
-34787.1 |
|
0.059 |
-34451.6 |
| 13 |
|
Azurin Iso-2 (1CUO) |
|
2146 |
|
-13286.8 |
|
0.668 |
-14643.2 |
|
0.122 |
-14145.1 |
|
0.061 |
-14018.0 |
| 14 |
|
Bacteriochlorophyll (4BCL) |
|
6735 |
|
-28575.6 |
|
1.016 |
-35762.7 |
|
0.154 |
-34517.9 |
|
0.093 |
-33958.9 |
| 15 |
|
Bacteriorhodopsin (1AP9) |
|
3579 |
|
-14038.4 |
|
1.255 |
-16204.0 |
|
0.119 |
-15448.6 |
|
0.063 |
-15266.2 |
| 16 |
|
Bacteriorhodopsin (1AT9) |
|
3667 |
|
-12872.6 |
|
1.663 |
-15490.4 |
|
0.131 |
-14895.1 |
|
0.073 |
-14389.4 |
| 17 |
|
Bacteriorhodopsin (1BRX) |
|
3352 |
|
-14146.4 |
|
0.611 |
-14225.9 |
|
0.024 |
-14152.6 |
|
0.014 |
-14142.8 |
| 18 |
|
Bacteriorhodopsin (1C3W) |
|
3618 |
|
-14055.4 |
|
0.626 |
-16323.0 |
|
0.121 |
-15710.9 |
|
0.072 |
-15531.6 |
| 19 |
|
Bacteriorhodopsin (2AT9) |
|
3557 |
|
-12032.6 |
|
1.230 |
-15009.7 |
|
0.156 |
-14112.2 |
|
0.084 |
-13803.5 |
| 20 |
|
Barnase (1RNB) |
|
2066 |
|
-15023.6 |
|
0.043 |
-15026.9 |
|
0.031 |
-15025.1 |
|
0.007 |
-15026.0 |
| 21 |
|
Calmodulin (2F3Y) |
|
3599 |
|
-33025.9 |
|
0.934 |
-35418.4 |
|
0.134 |
-34455.6 |
|
0.065 |
-34164.3 |
| 22 |
|
Carbonic anhydrase (1RZE) |
|
4728 |
|
-28887.2 |
|
0.758 |
-33198.0 |
|
0.128 |
-31579.8 |
|
0.069 |
-31286.4 |
| 23 |
|
Cardioactive peptide (1V46)(Model 1) |
|
123 |
|
-216.3 |
|
2.260 |
-392.8 |
|
0.172 |
-315.5 |
|
0.099 |
-302.4 |
| 24 |
|
Cardioactive peptide (1V46)(Model 10) |
|
123 |
|
-224.4 |
|
2.087 |
-394.8 |
|
0.172 |
-319.3 |
|
0.094 |
-305.7 |
| 25 |
|
Cardioactive peptide (1V46)(Model 2) |
|
123 |
|
-167.8 |
|
2.083 |
-392.3 |
|
0.171 |
-316.8 |
|
0.097 |
-303.6 |
| 26 |
|
Cardioactive peptide (1V46)(Model 3) |
|
123 |
|
-213.5 |
|
1.990 |
-392.3 |
|
0.177 |
-316.3 |
|
0.100 |
-301.9 |
| 27 |
|
Cardioactive peptide (1V46)(Model 4) |
|
123 |
|
-216.4 |
|
1.360 |
-378.2 |
|
0.173 |
-315.6 |
|
0.098 |
-302.1 |
| 28 |
|
Cardioactive peptide (1V46)(Model 5) |
|
123 |
|
-217.3 |
|
2.043 |
-393.3 |
|
0.173 |
-315.0 |
|
0.098 |
-301.3 |
| 29 |
|
Cardioactive peptide (1V46)(Model 6) |
|
123 |
|
-221.9 |
|
2.176 |
-394.2 |
|
0.174 |
-319.4 |
|
0.097 |
-305.7 |
| 30 |
|
Cardioactive peptide (1V46)(Model 7) |
|
123 |
|
-215.7 |
|
2.112 |
-391.5 |
|
0.172 |
-313.4 |
|
0.098 |
-300.3 |
| 31 |
|
Cardioactive peptide (1V46)(Model 8) |
|
123 |
|
-223.7 |
|
2.062 |
-394.7 |
|
0.172 |
-319.1 |
|
0.095 |
-305.5 |
| 32 |
|
Cardioactive peptide (1V46)(Model 9) |
|
123 |
|
-210.6 |
|
1.701 |
-380.9 |
|
0.179 |
-311.8 |
|
0.100 |
-297.2 |
| 33 |
|
Chymotrypsin (1AFQ) |
|
3968 |
|
-24030.8 |
|
0.720 |
-25938.2 |
|
0.103 |
-25416.8 |
|
0.055 |
-25257.3 |
| 34 |
|
Cobalamin (2V3N) |
|
7121 |
|
-41368.7 |
|
0.628 |
-42071.5 |
|
0.035 |
-41451.0 |
|
0.022 |
-41427.2 |
| 35 |
|
Coiled Coil (2V66) |
|
7745 |
|
-40922.5 |
|
0.923 |
-47122.7 |
|
0.123 |
-45758.8 |
|
0.070 |
-45338.5 |
| 36 |
|
Collagen-like peptide (1A3J) |
|
365 |
|
-3077.3 |
|
0.946 |
-3539.9 |
|
0.115 |
-3426.5 |
|
0.060 |
-3403.1 |
| 37 |
|
Collagen-like peptide (1CAG) |
|
1384 |
|
-10521.2 |
|
1.310 |
-11589.5 |
|
0.145 |
-11167.3 |
|
0.074 |
-11051.6 |
| 38 |
|
Collagenase (1NQJ) |
|
4537 |
|
-39301.4 |
|
1.011 |
-42756.1 |
|
0.132 |
-41483.8 |
|
0.069 |
-41171.3 |
| 39 |
|
Crambin (1CBN) |
|
641 |
|
-2585.0 |
|
1.128 |
-3026.8 |
|
0.177 |
-2899.6 |
|
0.118 |
-2829.0 |
| 40 |
|
Crambin (solvated) (1CBN) |
|
641 |
|
-2925.6 |
|
0.695 |
-3230.4 |
|
0.140 |
-3151.9 |
|
0.112 |
-3127.4 |
| 41 |
|
Crambin (1EJG) |
|
637 |
|
-2693.3 |
|
0.921 |
-3126.6 |
|
0.136 |
-2992.3 |
|
0.074 |
-2950.2 |
| 42 |
|
Crambin (solvated) (1EJG) |
|
637 |
|
-3051.0 |
|
0.613 |
-3353.4 |
|
0.102 |
-3291.6 |
|
0.067 |
-3270.8 |
| 43 |
|
Crystallin (1AMM) |
|
4020 |
|
-34837.6 |
|
1.128 |
-37831.1 |
|
0.139 |
-36691.8 |
|
0.070 |
-36395.3 |
| 44 |
|
Cytochrome-P450 (1DT6) |
|
7309 |
|
-27412.5 |
|
0.588 |
-32813.5 |
|
0.141 |
-31757.8 |
|
0.075 |
-31251.5 |
| 45 |
|
Cytochrome C (1CPQ) |
|
2245 |
|
-15458.6 |
|
0.884 |
-16991.2 |
|
0.117 |
-16525.9 |
|
0.063 |
-16411.6 |
| 46 |
|
DMSO Reductase (1DMS) |
|
12837 |
|
-72976.6 |
|
0.627 |
-79733.2 |
|
0.124 |
-78234.1 |
|
0.073 |
-77562.1 |
| 47 |
|
Flavodoxin (1RCF) |
|
3550 |
|
-30377.4 |
|
1.021 |
-33326.9 |
|
0.135 |
-32346.2 |
|
0.070 |
-32102.5 |
| 48 |
|
Green fluorescent protein (1EMA) |
|
3783 |
|
-20003.7 |
|
0.759 |
-22750.0 |
|
0.126 |
-22110.7 |
|
0.069 |
-21875.1 |
| 49 |
|
Hemoglobin (1GZX) |
|
9687 |
|
-42812.5 |
|
0.991 |
-62042.4 |
|
0.156 |
-51643.4 |
|
0.091 |
-50845.5 |
| 50 |
|
Hen egg white lysozyme (193L) |
|
2388 |
|
-15599.3 |
|
1.215 |
-17073.0 |
|
0.129 |
-16421.9 |
|
0.065 |
-16268.1 |
| 51 |
|
Hen egg white lysozyme (1IEE) |
|
2590 |
|
-20816.6 |
|
1.051 |
-22692.0 |
|
0.132 |
-22015.0 |
|
0.070 |
-21850.4 |
| 52 |
|
Hexokinase with glucose (2E2O) |
|
5717 |
|
-43636.2 |
|
0.626 |
-46407.6 |
|
0.112 |
-45527.8 |
|
0.057 |
-45263.8 |
| 53 |
|
Hydrophobin HFBII (2B97) |
|
981 |
|
-3821.7 |
|
1.209 |
-4733.2 |
|
0.134 |
-4450.1 |
|
0.068 |
-4384.7 |
| 54 |
|
Importin (1QGK) |
|
14566 |
|
-64798.2 |
|
0.620 |
-73597.7 |
|
0.116 |
-71672.2 |
|
0.064 |
-71148.1 |
| 55 |
|
Metalloprotein (1J3F) |
|
3349 |
|
-26958.0 |
|
0.691 |
-29497.1 |
|
0.124 |
-28757.2 |
|
0.065 |
-28563.6 |
| 56 |
|
Outer surface protein (2G8C) |
|
4934 |
|
-43933.3 |
|
0.868 |
-46871.9 |
|
0.122 |
-45765.5 |
|
0.060 |
-45487.7 |
| 57 |
|
Oxalate decarboxylase (1UW8) |
|
7131 |
|
-47819.8 |
|
0.583 |
-52068.9 |
|
0.127 |
-50844.7 |
|
0.064 |
-50432.2 |
| 58 |
|
Pancreatic trypsin inhibitor (1G6X) |
|
1455 |
|
-15371.1 |
|
1.050 |
-16031.5 |
|
0.083 |
-15834.8 |
|
0.052 |
-15804.6 |
| 59 |
|
Papain (9PAP) |
|
3996 |
|
-25539.6 |
|
0.896 |
-29248.9 |
|
0.146 |
-28340.6 |
|
0.081 |
-28032.3 |
| 60 |
|
Pheromone binding protein (1DQE) |
|
2448 |
|
-14943.8 |
|
1.192 |
-16939.0 |
|
0.132 |
-16374.2 |
|
0.074 |
-16229.2 |
| 61 |
|
Potassium channel (1JVM) |
|
5749 |
|
-21229.6 |
|
0.721 |
-24807.2 |
|
0.135 |
-24001.0 |
|
0.076 |
-23621.5 |
| 62 |
|
Ranasmurfin (2VH3) |
|
4100 |
|
-27063.8 |
|
0.988 |
-30022.3 |
|
0.131 |
-29448.4 |
|
0.068 |
-29175.5 |
| 63 |
|
Rho (1A62) |
|
2328 |
|
-15402.2 |
|
1.332 |
-17058.4 |
|
0.118 |
-16430.3 |
|
0.065 |
-16318.5 |
| 64 |
|
Ricin A plus B (2AAI) |
|
8905 |
|
-41387.1 |
|
0.744 |
-50444.1 |
|
0.149 |
-48529.2 |
|
0.128 |
-46644.2 |
| 65 |
|
Silk (Poly-(Gly-Ala)) |
|
136 |
|
-845.6 |
|
0.015 |
-846.5 |
|
0.015 |
-846.5 |
|
0.015 |
-846.5 |
| 66 |
|
Spectrin (2SPC) |
|
3890 |
|
-23398.7 |
|
1.439 |
-27208.5 |
|
0.149 |
-26074.6 |
|
0.083 |
-25783.3 |
| 67 |
|
Tetrameric beta-beta-alpha mini-protein (1SN9) |
|
1822 |
|
-12237.4 |
|
1.281 |
-14178.7 |
|
0.143 |
-13655.9 |
|
0.080 |
-13521.5 |
| 68 |
|
Thermal Hysteresis Protein Isoform YL-1 (1EZG) |
|
2064 |
|
-11489.8 |
|
0.866 |
-12660.0 |
|
0.105 |
-12389.4 |
|
0.060 |
-12310.5 |
| 69 |
|
Triose Phosphate Isomerase (1WYI) |
|
8876 |
|
-59815.1 |
|
0.778 |
-65764.5 |
|
0.140 |
-63844.7 |
|
0.072 |
-63177.7 |
| 70 |
|
Triose Phosphate Isomerase (2YPI) |
|
3778 |
|
-12327.5 |
|
1.678 |
-18690.9 |
|
0.193 |
-17524.2 |
|
0.113 |
-17058.2 |
| 71 |
|
Turkey egg white lysozyme (135L) |
|
2283 |
|
-14460.9 |
|
0.767 |
-16094.1 |
|
0.124 |
-15656.6 |
|
0.069 |
-15528.3 |
| 72 |
|
Zinc-bundle (1EF4) |
|
889 |
|
-2516.9 |
|
2.981 |
-3962.9 |
|
0.194 |
-3055.3 |
|
0.086 |
-2925.2 |
| 73 |
|
Zinc endoprotease (1C7K) |
|
2278 |
|
-15963.2 |
|
0.998 |
-17553.5 |
|
0.124 |
-17003.1 |
|
0.065 |
-16873.1 |
| 74 |
|
Zinc Finger (2J7J) |
|
1765 |
|
-12838.4 |
|
1.399 |
-14066.9 |
|
0.111 |
-13530.8 |
|
0.056 |
-13463.4 |
| 75 |
|
Zinc Finger (3ZNF) |
|
494 |
|
-1349.1 |
|
2.016 |
-1902.2 |
|
0.153 |
-1789.6 |
|
0.083 |
-1737.7 |