| |
|
|
|
No. |
|
PDB |
|
Unconstrained |
|
3 Kcal/Å2 constraint |
|
10 Kcal/Å2 constraint |
| No |
|
Protein |
|
Atoms |
|
ΔHf |
|
RMS |
ΔHf |
|
RMS |
ΔHf |
|
RMS |
ΔHf |
| 1 |
|
Ranasmurfin (2VH3) |
|
4093 |
|
-30950.8 |
|
1.034 |
-34467.8 |
|
0.136 |
-32862.4 |
|
0.068 |
-32787.8 |
| 2 |
|
1-Myoglobin (1M6C) |
|
3310 |
|
-30191.1 |
|
0.629 |
-33649.7 |
|
0.160 |
-32097.0 |
|
0.080 |
-31752.0 |
| 3 |
|
1PE6 |
|
3917 |
|
-28555.8 |
|
1.227 |
-32024.8 |
|
0.146 |
-30584.1 |
|
0.077 |
-30258.4 |
| 4 |
|
1RKW |
|
12791 |
|
-69806.7 |
|
1.017 |
-79145.8 |
|
0.131 |
-75879.0 |
|
0.070 |
-75536.3 |
| 5 |
|
1RPW |
|
6326 |
|
-32257.5 |
|
1.305 |
-36957.5 |
|
0.126 |
-35216.0 |
|
0.067 |
-34831.2 |
| 6 |
|
1SDX |
|
6081 |
|
-43190.3 |
|
1.312 |
-49132.1 |
|
0.158 |
-48214.3 |
|
0.073 |
-46237.4 |
| 7 |
|
1T32 |
|
4507 |
|
-34884.6 |
|
1.017 |
-38799.3 |
|
0.154 |
-37382.1 |
|
0.097 |
-38097.6 |
| 8 |
|
2W1R |
|
2050 |
|
-16603.4 |
|
1.024 |
-17884.3 |
|
0.122 |
-17314.0 |
|
0.060 |
-17192.8 |
| 9 |
|
2ZPT |
|
6211 |
|
-56056.6 |
|
1.041 |
-59892.1 |
|
0.133 |
-58212.7 |
|
0.066 |
-58103.3 |
| 10 |
|
Acyltransferase (1LXA) |
|
3946 |
|
-18206.7 |
|
0.677 |
-21357.5 |
|
0.140 |
-20495.6 |
|
0.081 |
-20219.4 |
| 11 |
|
Alpha tropomyosin (2B9C) |
|
5483 |
|
-42178.0 |
|
1.674 |
-51616.1 |
|
0.176 |
-48738.5 |
|
0.100 |
-48153.2 |
| 12 |
|
Aromatase (3EQM) |
|
7637 |
|
-37225.4 |
|
1.099 |
-41638.3 |
|
0.107 |
-40011.8 |
|
0.055 |
-39669.5 |
| 13 |
|
Azurin Iso-2 (1CUO) |
|
2146 |
|
-16173.3 |
|
0.810 |
-16699.9 |
|
0.081 |
-16416.5 |
|
0.064 |
-15898.7 |
| 14 |
|
Bacteriochlorophyll (4BCL) |
|
6735 |
|
-33685.3 |
|
1.180 |
-40750.9 |
|
0.141 |
-39133.8 |
|
0.091 |
-38668.5 |
| 15 |
|
Bacteriorhodopsin (1AP9) |
|
3579 |
|
-16489.9 |
|
0.658 |
-18766.4 |
|
0.121 |
-17662.5 |
|
0.059 |
-17462.8 |
| 16 |
|
Bacteriorhodopsin (1AT9) |
|
3667 |
|
-15311.5 |
|
0.839 |
-17937.1 |
|
0.108 |
-17553.6 |
|
0.067 |
-16501.0 |
| 17 |
|
Bacteriorhodopsin (1BRX) |
|
3352 |
|
-15977.9 |
|
0.693 |
-16483.4 |
|
0.058 |
-16219.4 |
|
0.031 |
-16178.4 |
| 18 |
|
Bacteriorhodopsin (1C3W) |
|
3618 |
|
-16936.1 |
|
0.945 |
-18875.9 |
|
0.107 |
-18270.7 |
|
0.061 |
-18073.8 |
| 19 |
|
Bacteriorhodopsin (2AT9) |
|
3557 |
|
-14402.3 |
|
1.018 |
-17487.5 |
|
0.154 |
-16181.8 |
|
0.080 |
-15871.4 |
| 20 |
|
Barnase (1RNB) |
|
2066 |
|
-16741.9 |
|
0.465 |
-17204.0 |
|
0.083 |
-16982.0 |
|
0.044 |
-16929.2 |
| 21 |
|
Calmodulin (2F3Y) |
|
3599 |
|
-37876.4 |
|
1.094 |
-40647.9 |
|
0.150 |
-39366.5 |
|
0.078 |
-39029.4 |
| 22 |
|
Carbonic anhydrase (1RZE) |
|
4728 |
|
-33538.6 |
|
1.325 |
-38217.1 |
|
0.132 |
-36785.4 |
|
0.081 |
-36725.1 |
| 23 |
|
Cardioactive peptide (1V46)(Model 1) |
|
123 |
|
-256.0 |
|
1.720 |
-413.7 |
|
0.164 |
-342.8 |
|
0.089 |
-330.2 |
| 24 |
|
Cardioactive peptide (1V46)(Model 10) |
|
123 |
|
-260.5 |
|
1.659 |
-412.4 |
|
0.163 |
-345.7 |
|
0.090 |
-333.7 |
| 25 |
|
Cardioactive peptide (1V46)(Model 2) |
|
123 |
|
-214.2 |
|
1.626 |
-413.1 |
|
0.165 |
-345.4 |
|
0.091 |
-333.1 |
| 26 |
|
Cardioactive peptide (1V46)(Model 3) |
|
123 |
|
-253.6 |
|
2.016 |
-420.4 |
|
0.167 |
-343.4 |
|
0.093 |
-331.2 |
| 27 |
|
Cardioactive peptide (1V46)(Model 4) |
|
123 |
|
-255.5 |
|
2.277 |
-425.6 |
|
0.161 |
-342.6 |
|
0.091 |
-331.5 |
| 28 |
|
Cardioactive peptide (1V46)(Model 5) |
|
123 |
|
-255.8 |
|
1.613 |
-412.8 |
|
0.169 |
-343.0 |
|
0.092 |
-329.0 |
| 29 |
|
Cardioactive peptide (1V46)(Model 6) |
|
123 |
|
-261.5 |
|
1.641 |
-413.1 |
|
0.159 |
-346.8 |
|
0.091 |
-335.1 |
| 30 |
|
Cardioactive peptide (1V46)(Model 7) |
|
123 |
|
-254.3 |
|
2.133 |
-424.5 |
|
0.166 |
-341.2 |
|
0.091 |
-328.7 |
| 31 |
|
Cardioactive peptide (1V46)(Model 8) |
|
123 |
|
-261.5 |
|
1.553 |
-411.5 |
|
0.160 |
-345.6 |
|
0.090 |
-334.1 |
| 32 |
|
Cardioactive peptide (1V46)(Model 9) |
|
123 |
|
-250.0 |
|
1.893 |
-418.0 |
|
0.166 |
-338.1 |
|
0.092 |
-325.7 |
| 33 |
|
Chymotrypsin (1AFQ) |
|
3968 |
|
-27746.8 |
|
1.264 |
-29852.5 |
|
0.109 |
-28954.3 |
|
0.055 |
-28768.7 |
| 34 |
|
Cobalamin (2V3N) |
|
7121 |
|
-46263.0 |
|
0.746 |
-48230.9 |
|
0.074 |
-47477.3 |
|
0.058 |
-48918.1 |
| 35 |
|
Coiled Coil (2V66) |
|
7745 |
|
-47047.8 |
|
1.290 |
-53768.3 |
|
0.132 |
-51479.4 |
|
0.069 |
-50927.2 |
| 36 |
|
Collagen-like peptide (1A3J) |
|
365 |
|
-3662.1 |
|
1.315 |
-3932.6 |
|
0.150 |
-3821.5 |
|
0.065 |
-3782.4 |
| 37 |
|
Collagen-like peptide (1CAG) |
|
1384 |
|
-11534.8 |
|
1.233 |
-12659.6 |
|
0.150 |
-12149.7 |
|
0.074 |
-12022.7 |
| 38 |
|
Collagenase (1NQJ) |
|
4537 |
|
-44828.5 |
|
1.035 |
-48823.1 |
|
0.157 |
-47157.9 |
|
0.079 |
-46707.1 |
| 39 |
|
Crambin (1CBN) |
|
641 |
|
-2938.2 |
|
0.985 |
-3543.6 |
|
0.172 |
-3200.0 |
|
0.115 |
-3140.9 |
| 40 |
|
Crambin (solvated) (1CBN) |
|
641 |
|
-3261.3 |
|
0.728 |
-3537.1 |
|
0.139 |
-3453.8 |
|
0.109 |
-3431.4 |
| 41 |
|
Crambin (1EJG) |
|
637 |
|
-2938.2 |
|
0.840 |
-3195.0 |
|
0.138 |
-3289.2 |
|
0.072 |
-3248.3 |
| 42 |
|
Crambin (solvated) (1EJG) |
|
637 |
|
-3261.3 |
|
0.659 |
-3652.3 |
|
0.098 |
-3581.7 |
|
0.064 |
-3565.3 |
| 43 |
|
Crystallin (1AMM) |
|
4020 |
|
-40245.7 |
|
1.260 |
-44005.9 |
|
0.157 |
-42422.8 |
|
0.079 |
-42019.7 |
| 44 |
|
Cytochrome-P450 (1DT6) |
|
7309 |
|
-32570.8 |
|
1.675 |
-38704.9 |
|
0.137 |
-36191.7 |
|
0.070 |
-35665.1 |
| 45 |
|
Cytochrome C (1CPQ) |
|
2245 |
|
-17830.4 |
|
1.060 |
-19450.8 |
|
0.124 |
-18756.5 |
|
0.061 |
-18623.1 |
| 46 |
|
DMSO Reductase (1DMS) |
|
12837 |
|
-85677.1 |
|
0.924 |
-92710.8 |
|
0.104 |
-90367.6 |
|
0.055 |
-89811.7 |
| 47 |
|
Flavodoxin (1RCF) |
|
3550 |
|
-34689.8 |
|
1.092 |
-38153.2 |
|
0.159 |
-36735.9 |
|
0.077 |
-36371.5 |
| 48 |
|
Green fluorescent protein (1EMA) |
|
3783 |
|
-23540.4 |
|
0.966 |
-26254.2 |
|
0.126 |
-25381.9 |
|
0.067 |
-25132.4 |
| 49 |
|
Hemoglobin (1GZX) |
|
9687 |
|
-50919.5 |
|
1.092 |
-62127.6 |
|
0.160 |
-59627.3 |
|
0.097 |
-58753.4 |
| 50 |
|
Hen egg white lysozyme (193L) |
|
2388 |
|
-18176.6 |
|
1.321 |
-19774.2 |
|
0.129 |
-18923.9 |
|
0.062 |
-18765.4 |
| 51 |
|
Hen egg white lysozyme (1IEE) |
|
2590 |
|
-24031.9 |
|
1.095 |
-26167.7 |
|
0.154 |
-25234.6 |
|
0.073 |
-24992.6 |
| 52 |
|
Hexokinase with glucose (2E2O) |
|
5717 |
|
-50207.0 |
|
0.939 |
-53490.9 |
|
0.119 |
-52031.5 |
|
0.061 |
-51677.7 |
| 53 |
|
Hydrophobin HFBII (2B97) |
|
981 |
|
-4333.1 |
|
1.345 |
-5008.5 |
|
0.135 |
-4896.7 |
|
0.065 |
-4827.2 |
| 54 |
|
Importin (1QGK) |
|
14566 |
|
-76480.5 |
|
1.300 |
-85424.7 |
|
0.116 |
-82413.6 |
|
0.060 |
-81028.2 |
| 55 |
|
Metalloprotein (1J3F) |
|
3349 |
|
-31191.6 |
|
1.106 |
-34056.4 |
|
0.136 |
-32919.0 |
|
0.072 |
-32716.2 |
| 56 |
|
Outer surface protein (2G8C) |
|
4934 |
|
-49851.9 |
|
1.148 |
-53222.8 |
|
0.133 |
-51758.7 |
|
0.069 |
-51414.9 |
| 57 |
|
Oxalate decarboxylase (1UW8) |
|
7131 |
|
-55048.6 |
|
1.008 |
-60235.4 |
|
0.167 |
-61685.1 |
|
0.069 |
-58684.5 |
| 58 |
|
Pancreatic trypsin inhibitor (1G6X) |
|
1455 |
|
-17397.1 |
|
0.988 |
-18344.4 |
|
0.134 |
-17981.2 |
|
0.072 |
-17884.9 |
| 59 |
|
Papain (9PAP) |
|
3996 |
|
-29560.2 |
|
1.082 |
-33772.6 |
|
0.155 |
-32410.9 |
|
0.083 |
-32056.0 |
| 60 |
|
Pheromone binding protein (1DQE) |
|
2448 |
|
-17288.7 |
|
1.383 |
-19435.3 |
|
0.137 |
-18622.7 |
|
0.075 |
-18453.9 |
| 61 |
|
Potassium channel (1JVM) |
|
5749 |
|
-25427.3 |
|
1.130 |
-28706.7 |
|
0.131 |
-27559.4 |
|
0.067 |
-27199.3 |
| 62 |
|
Ranasmurfin (2VH3) |
|
4093 |
|
-30950.8 |
|
1.034 |
-34467.8 |
|
0.136 |
-32862.4 |
|
0.068 |
-32787.8 |
| 63 |
|
Rho (1A62) |
|
2328 |
|
-17786.9 |
|
1.198 |
-19397.4 |
|
0.129 |
-18699.7 |
|
0.065 |
-18539.4 |
| 64 |
|
Ricin A plus B (2AAI) |
|
8905 |
|
-48995.2 |
|
1.489 |
-58484.7 |
|
0.234 |
-54883.8 |
|
0.127 |
-53104.6 |
| 65 |
|
Silk (Poly-(Gly-Ala)) |
|
136 |
|
-926.2 |
|
0.206 |
-946.0 |
|
0.071 |
-941.6 |
|
0.026 |
-937.0 |
| 66 |
|
Spectrin (2SPC) |
|
3890 |
|
-27033.8 |
|
1.594 |
-31050.4 |
|
0.154 |
-29481.7 |
|
0.082 |
-29159.8 |
| 67 |
|
Tetrameric beta-beta-alpha mini-protein (1SN9) |
|
1822 |
|
-14047.6 |
|
1.395 |
-16236.5 |
|
0.163 |
-15460.5 |
|
0.087 |
-15282.2 |
| 68 |
|
Thermal Hysteresis Protein Isoform YL-1 (1EZG) |
|
2064 |
|
-12891.6 |
|
1.181 |
-14051.2 |
|
0.092 |
-13625.5 |
|
0.054 |
-13561.0 |
| 69 |
|
Triose Phosphate Isomerase (1WYI) |
|
8876 |
|
-69418.8 |
|
0.927 |
-75718.7 |
|
0.145 |
-72996.2 |
|
0.072 |
-72247.3 |
| 70 |
|
Triose Phosphate Isomerase (2YPI) |
|
3778 |
|
-14788.0 |
|
1.735 |
-21210.2 |
|
0.194 |
-19840.2 |
|
0.111 |
-19337.3 |
| 71 |
|
Turkey egg white lysozyme (135L) |
|
2283 |
|
-16862.8 |
|
0.842 |
-18484.3 |
|
0.153 |
-18454.9 |
|
0.065 |
-17756.3 |
| 72 |
|
Zinc-bundle (1EF4) |
|
889 |
|
-2955.4 |
|
2.041 |
-4328.7 |
|
0.186 |
-3421.5 |
|
0.078 |
-3482.3 |
| 73 |
|
Zinc endoprotease (1C7K) |
|
2278 |
|
-18273.6 |
|
1.182 |
-20037.6 |
|
0.135 |
-19290.2 |
|
0.067 |
-19123.7 |
| 74 |
|
Zinc Finger (2J7J) |
|
1765 |
|
-14665.5 |
|
1.094 |
-15823.5 |
|
0.125 |
-15282.6 |
|
0.061 |
-15175.6 |
| 75 |
|
Zinc Finger (3ZNF) |
|
494 |
|
-1600.8 |
|
1.953 |
-2115.0 |
|
0.123 |
-1959.2 |
|
0.068 |
-1927.2 |