Time stamp: Sun Jul 12 11:35:56 2020 Proteins calculated using PM6-D3H4  

Proteins calculated using PM6-D3H4

(Home - Accuracy - Manual

     

No.

 

PDB

 

10 Kcal/Å2 constraint

3 Kcal/Å2 constraint

Unconstrained

No Protein

Atoms

ΔHf

RMS

ΔHf

RMS

ΔHf

RMS

ΔHf

1  

1-Myoglobin (1M6C)

6411

-51901.1

Jmol ARC PDB

0.075

-54736.4

Jmol ARC PDB

0.150

-55208.6

Jmol ARC PDB

0.841

-56521.4

Jmol ARC PDB

2  

3CLpro inhibitor (4MDS)

6057

-49928.9

Jmol ARC PDB

0.061

-51670.2

Jmol ARC PDB

0.127

-52026.9

Jmol ARC PDB

0.756

-53076.8

Jmol ARC PDB

3  

Acyltransferase (1LXA)

3946

-17325.0

Jmol ARC PDB

0.089

-19703.9

Jmol ARC PDB

0.152

-20023.0

Jmol ARC PDB

0.954

-20695.3

Jmol ARC PDB

4  

Alpha Tropomyosin (2B9C)

5481

-39764.8

Jmol ARC PDB

0.106

-46086.2

Jmol ARC PDB

0.182

-46668.1

Jmol ARC PDB

1.060

-48218.2

Jmol ARC PDB

5  

Aromatase (3EQM)

7637

-35546.4

Jmol ARC PDB

0.060

-38254.5

Jmol ARC PDB

0.117

-38599.9

Jmol ARC PDB

0.674

-39642.4

Jmol ARC PDB

6  

Azurin ISO-2 (1CUO)

2146

-14470.7

Jmol ARC PDB

0.060

-15205.5

Jmol ARC PDB

0.118

-15307.9

Jmol ARC PDB

0.725

-15680.1

Jmol ARC PDB

7  

Bacteriochlorophyll (4BCL)

6735

-31942.5

Jmol ARC PDB

0.094

-37329.3

Jmol ARC PDB

0.158

-37896.9

Jmol ARC PDB

0.726

-38892.6

Jmol ARC PDB

8  

Bacteriorhodopsin (1AP9)

3579

-15200.9

Jmol ARC PDB

0.067

-16425.1

Jmol ARC PDB

0.132

-16648.6

Jmol ARC PDB

1.048

-17331.6

Jmol ARC PDB

9  

Bacteriorhodopsin (1AT9)

3667

-14023.0

Jmol ARC PDB

0.081

-15571.9

Jmol ARC PDB

0.149

-15870.0

Jmol ARC PDB

0.000

-16669.6

Jmol ARC PDB

10  

Bacteriorhodopsin (1BRX)

3352

-15117.0

Jmol ARC PDB

0.027

-15226.1

Jmol ARC PDB

0.060

-15269.0

Jmol ARC PDB

0.497

-15445.8

Jmol ARC PDB

11  

Bacteriorhodopsin (1C3W)

3619

-15952.4

Jmol ARC PDB

0.070

-17336.2

Jmol ARC PDB

0.116

-17475.3

Jmol ARC PDB

0.633

-17725.2

Jmol ARC PDB

12  

Bacteriorhodopsin (2AT9)

3557

-13115.5

Jmol ARC PDB

0.092

-14946.0

Jmol ARC PDB

0.177

-15343.0

Jmol ARC PDB

1.032

-16362.0

Jmol ARC PDB

13  

Barnase (1RNB)

2066

-14062.8

Jmol ARC PDB

0.096

-15482.7

Jmol ARC PDB

0.171

-15681.1

Jmol ARC PDB

0.730

-16078.4

Jmol ARC PDB

14  

Bovine lactoferrin (1SDX)

6079

-41193.1

Jmol ARC PDB

0.077

-44289.7

Jmol ARC PDB

0.142

-44727.9

Jmol ARC PDB

0.932

-45972.8

Jmol ARC PDB

15  

Calmodulin (2F3Y)

3599

-35139.2

Jmol ARC PDB

0.063

-36178.1

Jmol ARC PDB

0.132

-36401.0

Jmol ARC PDB

0.763

-37004.0

Jmol ARC PDB

16  

Carbonic anhydrase (1RZE)

4731

-31872.2

Jmol ARC PDB

0.070

-34069.2

Jmol ARC PDB

0.138

-34367.9

Jmol ARC PDB

0.721

-35166.9

Jmol ARC PDB

17  

Cardioactive peptide (1V46)(Model 1)

121

-339.6

Jmol ARC PDB

0.111

-422.9

Jmol ARC PDB

0.179

-434.5

Jmol ARC PDB

1.469

-494.7

Jmol ARC PDB

18  

Cardioactive peptide (1V46)(Model 10)

123

-336.7

Jmol ARC PDB

0.106

-426.6

Jmol ARC PDB

0.177

-438.0

Jmol ARC PDB

1.271

-478.6

Jmol ARC PDB

19  

Cardioactive peptide (1V46)(Model 2)

123

-287.6

Jmol ARC PDB

0.108

-421.4

Jmol ARC PDB

0.177

-432.0

Jmol ARC PDB

0.750

-465.2

Jmol ARC PDB

20  

Cardioactive peptide (1V46)(Model 3)

123

-325.4

Jmol ARC PDB

0.109

-419.1

Jmol ARC PDB

0.181

-426.7

Jmol ARC PDB

1.392

-486.6

Jmol ARC PDB

21  

Cardioactive peptide (1V46)(Model 4)

123

-325.8

Jmol ARC PDB

0.110

-418.0

Jmol ARC PDB

0.186

-427.5

Jmol ARC PDB

1.353

-477.9

Jmol ARC PDB

22  

Cardioactive peptide (1V46)(Model 5)

123

-327.2

Jmol ARC PDB

0.107

-418.5

Jmol ARC PDB

0.176

-426.2

Jmol ARC PDB

1.135

-476.9

Jmol ARC PDB

23  

Cardioactive peptide (1V46)(Model 6)

123

-333.3

Jmol ARC PDB

0.108

-424.5

Jmol ARC PDB

0.177

-430.8

Jmol ARC PDB

0.639

-464.1

Jmol ARC PDB

24  

Cardioactive peptide (1V46)(Model 7)

123

-325.4

Jmol ARC PDB

0.107

-416.5

Jmol ARC PDB

0.178

-425.4

Jmol ARC PDB

1.208

-478.3

Jmol ARC PDB

25  

Cardioactive peptide (1V46)(Model 8)

123

-336.2

Jmol ARC PDB

0.105

-424.3

Jmol ARC PDB

0.178

-431.7

Jmol ARC PDB

0.988

-466.4

Jmol ARC PDB

26  

Cardioactive peptide (1V46)(Model 9)

123

-328.5

Jmol ARC PDB

0.108

-418.8

Jmol ARC PDB

0.180

-425.8

Jmol ARC PDB

1.080

-466.5

Jmol ARC PDB

27  

Chymotrypsin (1AFQ)

3968

-26033.9

Jmol ARC PDB

0.055

-27192.0

Jmol ARC PDB

0.105

-27337.3

Jmol ARC PDB

0.693

-27805.1

Jmol ARC PDB

28  

Chymotrypsin (8GCH)

4575

-39025.3

Jmol ARC PDB

0.077

-40972.7

Jmol ARC PDB

0.156

-41303.7

Jmol ARC PDB

0.771

-42082.2

Jmol ARC PDB

29  

Cobalamin (2V3N)

7122

-45415.7

Jmol ARC PDB

0.452

-45073.0

Jmol ARC PDB

0.425

-45217.7

Jmol ARC PDB

0.129

-45627.3

Jmol ARC PDB

30  

Coiled Coil (2V66)

7745

-46124.1

Jmol ARC PDB

0.108

-48861.3

Jmol ARC PDB

0.150

-49230.1

Jmol ARC PDB

0.767

-51561.9

Jmol ARC PDB

31  

Collagen-like peptide (1A3J)

371

-3382.3

Jmol ARC PDB

0.059

-3485.1

Jmol ARC PDB

0.132

-3510.3

Jmol ARC PDB

0.828

-3604.5

Jmol ARC PDB

32  

Collagenase (1NQJ)

4537

-41537.8

Jmol ARC PDB

0.071

-43587.0

Jmol ARC PDB

0.142

-43916.5

Jmol ARC PDB

0.813

-44934.3

Jmol ARC PDB

33  

Crambin (1CBN)

641

-3355.7

Jmol ARC PDB

0.052

-3559.3

Jmol ARC PDB

0.087

-3574.7

Jmol ARC PDB

0.641

-3635.3

Jmol ARC PDB

34  

Crambin (1EJG)

637

-3179.3

Jmol ARC PDB

0.058

-3419.9

Jmol ARC PDB

0.092

-3435.7

Jmol ARC PDB

0.588

-3499.3

Jmol ARC PDB

35  

Crystallin (1AMM)

4020

-37316.0

Jmol ARC PDB

0.069

-38800.6

Jmol ARC PDB

0.140

-39066.4

Jmol ARC PDB

0.813

-39885.6

Jmol ARC PDB

36  

Cytochrome-C (1CPQ)

2245

-16813.3

Jmol ARC PDB

0.064

-17702.1

Jmol ARC PDB

0.125

-17834.5

Jmol ARC PDB

0.652

-18189.8

Jmol ARC PDB

37  

Cytochrome-P450 (1DT6)

7309

-30929.3

Jmol ARC PDB

0.080

-33962.5

Jmol ARC PDB

0.153

-34579.2

Jmol ARC PDB

1.177

-36371.5

Jmol ARC PDB

38  

DMSO Reductase (1DMS)

12839

-81025.3

Jmol ARC PDB

0.058

-85342.3

Jmol ARC PDB

0.111

-85927.5

Jmol ARC PDB

0.612

-87408.4

Jmol ARC PDB

39  

Flavodoxin (1RCF)

3550

-32348.3

Jmol ARC PDB

0.068

-34085.9

Jmol ARC PDB

0.138

-34308.1

Jmol ARC PDB

0.837

-35047.4

Jmol ARC PDB

40  

Green fluorescent protein (1EMA)

3783

-22357.8

Jmol ARC PDB

0.071

-24314.1

Jmol ARC PDB

0.132

-24541.8

Jmol ARC PDB

0.665

-25111.8

Jmol ARC PDB

41  

Green fluorescent protein (1GFL)

8116

-52609.7

Jmol ARC PDB

0.068

-55988.4

Jmol ARC PDB

0.139

-56552.2

Jmol ARC PDB

0.781

-58214.2

Jmol ARC PDB

42  

Hen egg white lysozyme (193L)

2388

-17702.6

Jmol ARC PDB

0.061

-18397.5

Jmol ARC PDB

0.121

-18482.1

Jmol ARC PDB

0.689

-18861.0

Jmol ARC PDB

43  

Hen egg white lysozyme (1IEE)

2590

-22327.3

Jmol ARC PDB

0.069

-23372.7

Jmol ARC PDB

0.133

-23504.6

Jmol ARC PDB

0.856

-24016.4

Jmol ARC PDB

44  

Hexokinase with glucose (2E2O)

5717

-46464.4

Jmol ARC PDB

0.060

-47979.2

Jmol ARC PDB

0.122

-48222.6

Jmol ARC PDB

0.668

-48953.9

Jmol ARC PDB

45  

Human Cathepsin G (1T32)

4507

-32171.0

Jmol ARC PDB

0.078

-34425.5

Jmol ARC PDB

0.148

-34728.9

Jmol ARC PDB

0.776

-35639.8

Jmol ARC PDB

46  

Human MTH1 (3ZR0)

5616

-36826.7

Jmol ARC PDB

0.068

-39603.3

Jmol ARC PDB

0.126

-39893.8

Jmol ARC PDB

0.596

-40570.6

Jmol ARC PDB

47  

Hydrophobin HFBII (2B97)

2728

-24880.1

Jmol ARC PDB

0.064

-25930.3

Jmol ARC PDB

0.123

-26050.3

Jmol ARC PDB

0.674

-26536.8

Jmol ARC PDB

48  

Importin (1QGK)

14566

-73648.9

Jmol ARC PDB

0.067

-78495.9

Jmol ARC PDB

0.125

-79259.5

Jmol ARC PDB

0.489

-80708.4

Jmol ARC PDB

49  

Kemp elimination (KE07)

3990

-18951.3

Jmol ARC PDB

0.055

-20360.1

Jmol ARC PDB

0.101

-20485.5

Jmol ARC PDB

0.000

-20942.5

Jmol ARC PDB

50  

Metalloprotein (1J3F)

3333

-29285.5

Jmol ARC PDB

0.064

-30216.3

Jmol ARC PDB

0.129

-30407.1

Jmol ARC PDB

0.693

-30797.9

Jmol ARC PDB

51  

Mouse sulfotransferase sult1d1 (2ZPT)

6211

-51950.1

Jmol ARC PDB

0.060

-54069.0

Jmol ARC PDB

0.122

-54355.2

Jmol ARC PDB

0.600

-55167.2

Jmol ARC PDB

52  

Outer surface protein (2G8C)

4934

-46301.9

Jmol ARC PDB

0.059

-47952.7

Jmol ARC PDB

0.118

-48174.3

Jmol ARC PDB

0.763

-48988.3

Jmol ARC PDB

53  

Oxalate decarboxylase (1UW8)

7135

-53946.4

Jmol ARC PDB

0.058

-56267.0

Jmol ARC PDB

0.118

-56477.2

Jmol ARC PDB

0.649

-57260.9

Jmol ARC PDB

54  

Oxy-Hemoglobin (1GZX)

9687

-48716.6

Jmol ARC PDB

0.137

-54072.3

Jmol ARC PDB

0.161

-56462.6

Jmol ARC PDB

0.749

-58184.9

Jmol ARC PDB

55  

Pancreatic trypsin inhibitor (1G6X)

1455

-15964.5

Jmol ARC PDB

0.061

-16469.3

Jmol ARC PDB

0.118

-16515.8

Jmol ARC PDB

0.717

-16625.5

Jmol ARC PDB

56  

Papain (1PE6)

3917

-26801.6

Jmol ARC PDB

0.077

-28506.8

Jmol ARC PDB

0.146

-28803.5

Jmol ARC PDB

0.754

-29549.4

Jmol ARC PDB

57  

Papain (9PAP)

3996

-27682.8

Jmol ARC PDB

0.083

-30114.9

Jmol ARC PDB

0.153

-30422.3

Jmol ARC PDB

0.861

-31313.1

Jmol ARC PDB

58  

Pheromone binding protein (1DQE)

2448

-16335.7

Jmol ARC PDB

0.076

-17578.6

Jmol ARC PDB

0.134

-17716.9

Jmol ARC PDB

0.687

-18079.4

Jmol ARC PDB

59  

Potassium channel (1JVM)

5749

-23430.7

Jmol ARC PDB

0.078

-25836.5

Jmol ARC PDB

0.142

-26234.4

Jmol ARC PDB

0.787

-27208.2

Jmol ARC PDB

60  

QacR-Diamidine complexes (1RKW)

12783

-66884.4

Jmol ARC PDB

0.077

-72835.6

Jmol ARC PDB

0.147

-73761.2

Jmol ARC PDB

0.910

-76179.3

Jmol ARC PDB

61  

QacR-Diamidine complexes (1RPW)

6326

-30884.5

Jmol ARC PDB

0.077

-33922.4

Jmol ARC PDB

0.143

-34341.3

Jmol ARC PDB

0.901

-35580.6

Jmol ARC PDB

62  

Ranasmurfin (2VH3)

4080

-29850.0

Jmol ARC PDB

0.060

-31393.6

Jmol ARC PDB

0.118

-31538.4

Jmol ARC PDB

0.639

-32057.2

Jmol ARC PDB

63  

Rho (1A62)

2328

-16673.0

Jmol ARC PDB

0.066

-17540.5

Jmol ARC PDB

0.126

-17650.3

Jmol ARC PDB

0.661

-18030.3

Jmol ARC PDB

64  

Ricin A plus B (2AAI)

8904

-46322.9

Jmol ARC PDB

0.091

-52709.3

Jmol ARC PDB

0.161

-53470.3

Jmol ARC PDB

0.858

-55396.2

Jmol ARC PDB

65  

Silk (Poly-(Gly-Ala))

136

-879.9

Jmol ARC PDB

0.004

-904.0

Jmol ARC PDB

0.019

-901.6

Jmol ARC PDB

0.019

-903.4

Jmol ARC PDB

66  

Spectrin (2SPC)

3890

-26033.7

Jmol ARC PDB

0.087

-28168.7

Jmol ARC PDB

0.161

-28508.8

Jmol ARC PDB

0.743

-29252.2

Jmol ARC PDB

67  

Stage V sporulation protein T (2W1R)

2050

-15826.4

Jmol ARC PDB

0.056

-16384.8

Jmol ARC PDB

0.113

-16475.2

Jmol ARC PDB

0.757

-16787.8

Jmol ARC PDB

68  

Tetrameric beta-beta-alpha mini-protein (1SN9)

1822

-13164.3

Jmol ARC PDB

0.082

-14450.2

Jmol ARC PDB

0.149

-14570.0

Jmol ARC PDB

0.729

-14922.2

Jmol ARC PDB

69  

Thermal Hysteresis Protein Isoform YL-1 (1EZG)

2064

-12931.2

Jmol ARC PDB

0.058

-13650.3

Jmol ARC PDB

0.111

-13724.0

Jmol ARC PDB

0.817

-14022.4

Jmol ARC PDB

70  

Triose Phosphate Isomerase (1WYI)

8876

-64169.9

Jmol ARC PDB

0.078

-67580.1

Jmol ARC PDB

0.156

-68334.0

Jmol ARC PDB

0.803

-70267.8

Jmol ARC PDB

71  

Triose Phosphate Isomerase (2YPI)

7665

-31126.1

Jmol ARC PDB

0.120

-40187.6

Jmol ARC PDB

0.216

-41434.7

Jmol ARC PDB

0.927

-43572.2

Jmol ARC PDB

72  

Turkey egg white lysozyme (135L)

2283

-15736.1

Jmol ARC PDB

0.070

-16815.7

Jmol ARC PDB

0.132

-16948.2

Jmol ARC PDB

0.700

-17313.1

Jmol ARC PDB

73  

Yeast Chorismate Mutase (3CSM)

4239

-19608.2

Jmol ARC PDB

0.075

-21391.5

Jmol ARC PDB

0.141

-21680.1

Jmol ARC PDB

0.000

-22212.9

Jmol ARC PDB

74  

Zinc Finger (2J7J)

1765

-13926.9

Jmol ARC PDB

0.055

-14501.4

Jmol ARC PDB

0.112

-14562.2

Jmol ARC PDB

0.670

-14832.6

Jmol ARC PDB

75  

Zinc Finger (3ZNF)

494

-1673.5

Jmol ARC PDB

0.079

-2041.1

Jmol ARC PDB

0.139

-2074.2

Jmol ARC PDB

0.867

-2169.7

Jmol ARC PDB

76  

Zinc endoprotease (1C7K)

2279

-17503.3

Jmol ARC PDB

0.063

-18342.1

Jmol ARC PDB

0.119

-18447.2

Jmol ARC PDB

0.679

-18777.1

Jmol ARC PDB

77  

Zinc-bundle (1EF4)

890

-4054.0

Jmol ARC PDB

0.070

-4386.0

Jmol ARC PDB

0.134

-4444.5

Jmol ARC PDB

1.148

-4645.3

Jmol ARC PDB

Average RMS Error:

0.081

0.143

0.678