Time stamp: Tue Mar 16 11:31:50 2021 Proteins calculated using PM6-D3H4  

Proteins calculated using PM6-D3H4

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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

-51147.5

Jmol ARC PDB

0.074

-53895.0

Jmol ARC PDB

0.147

-54406.7

Jmol ARC PDB

1.325

-56410.2

Jmol ARC PDB

2  

3CLpro inhibitor (4MDS)

6057

-49167.3

Jmol ARC PDB

0.060

-50915.1

Jmol ARC PDB

0.126

-51256.1

Jmol ARC PDB

1.191

-52738.3

Jmol ARC PDB

3  

5ULI

6178

-35541.7

Jmol ARC PDB

0.060

-37774.6

Jmol ARC PDB

0.113

-38053.9

Jmol ARC PDB

0.000

-39136.5

Jmol ARC PDB

4  

Acyltransferase (1LXA)

3946

-16935.7

Jmol ARC PDB

0.089

-19276.0

Jmol ARC PDB

0.151

-19584.0

Jmol ARC PDB

1.237

-20335.1

Jmol ARC PDB

5  

Alpha Tropomyosin (2B9C)

5481

-39183.8

Jmol ARC PDB

0.106

-45506.6

Jmol ARC PDB

0.182

-46105.8

Jmol ARC PDB

2.077

-48459.5

Jmol ARC PDB

6  

Aromatase (3EQM)

7637

-34724.0

Jmol ARC PDB

0.059

-37414.2

Jmol ARC PDB

0.115

-37772.2

Jmol ARC PDB

1.309

-39190.3

Jmol ARC PDB

7  

Azurin ISO-2 (1CUO)

2146

-14294.0

Jmol ARC PDB

0.060

-14993.2

Jmol ARC PDB

0.120

-15125.2

Jmol ARC PDB

1.245

-15588.5

Jmol ARC PDB

8  

Bacteriochlorophyll (4BCL)

6735

-31305.8

Jmol ARC PDB

0.093

-36498.8

Jmol ARC PDB

0.156

-37058.4

Jmol ARC PDB

1.360

-38396.0

Jmol ARC PDB

9  

Bacteriorhodopsin (1AP9)

3579

-14888.9

Jmol ARC PDB

0.067

-16110.9

Jmol ARC PDB

0.132

-16338.9

Jmol ARC PDB

2.040

-17277.3

Jmol ARC PDB

10  

Bacteriorhodopsin (1AT9)

3667

-13652.9

Jmol ARC PDB

0.080

-15193.3

Jmol ARC PDB

0.149

-15489.2

Jmol ARC PDB

1.563

-16527.1

Jmol ARC PDB

11  

Bacteriorhodopsin (1BRX)

3352

-14779.8

Jmol ARC PDB

0.027

-14881.6

Jmol ARC PDB

0.059

-14927.6

Jmol ARC PDB

1.004

-15195.8

Jmol ARC PDB

12  

Bacteriorhodopsin (1C3W)

3619

-15549.5

Jmol ARC PDB

0.069

-16924.6

Jmol ARC PDB

0.115

-17085.3

Jmol ARC PDB

0.812

-17399.8

Jmol ARC PDB

13  

Bacteriorhodopsin (2AT9)

3557

-12769.5

Jmol ARC PDB

0.092

-14589.0

Jmol ARC PDB

0.176

-14999.2

Jmol ARC PDB

1.695

-16175.8

Jmol ARC PDB

14  

Barnase (1RNB)

2066

-13834.5

Jmol ARC PDB

0.096

-15249.1

Jmol ARC PDB

0.171

-15462.3

Jmol ARC PDB

1.123

-16033.6

Jmol ARC PDB

15  

Bovine lactoferrin (1SDX)

6079

-41094.1

Jmol ARC PDB

0.077

-43542.6

Jmol ARC PDB

0.142

-43982.9

Jmol ARC PDB

1.521

-45739.6

Jmol ARC PDB

16  

Calmodulin (2F3Y)

3599

-34649.5

Jmol ARC PDB

0.062

-35693.8

Jmol ARC PDB

0.129

-35921.1

Jmol ARC PDB

1.536

-37025.0

Jmol ARC PDB

17  

Carbonic anhydrase (1RZE)

4731

-31406.5

Jmol ARC PDB

0.069

-33576.7

Jmol ARC PDB

0.135

-33896.2

Jmol ARC PDB

1.232

-34976.9

Jmol ARC PDB

18  

Cardioactive peptide (1V46)(Model 1)

121

-331.7

Jmol ARC PDB

0.104

-412.8

Jmol ARC PDB

0.175

-425.5

Jmol ARC PDB

2.291

-502.9

Jmol ARC PDB

19  

Cardioactive peptide (1V46)(Model 10)

123

-326.7

Jmol ARC PDB

0.101

-414.8

Jmol ARC PDB

0.175

-427.6

Jmol ARC PDB

1.288

-473.5

Jmol ARC PDB

20  

Cardioactive peptide (1V46)(Model 2)

123

-279.1

Jmol ARC PDB

0.104

-410.4

Jmol ARC PDB

0.175

-423.6

Jmol ARC PDB

1.750

-481.4

Jmol ARC PDB

21  

Cardioactive peptide (1V46)(Model 3)

123

-321.3

Jmol ARC PDB

0.104

-408.3

Jmol ARC PDB

0.177

-422.0

Jmol ARC PDB

1.765

-495.8

Jmol ARC PDB

22  

Cardioactive peptide (1V46)(Model 4)

123

-317.5

Jmol ARC PDB

0.105

-407.7

Jmol ARC PDB

0.181

-422.3

Jmol ARC PDB

1.507

-477.2

Jmol ARC PDB

23  

Cardioactive peptide (1V46)(Model 5)

123

-319.1

Jmol ARC PDB

0.104

-408.8

Jmol ARC PDB

0.176

-422.0

Jmol ARC PDB

1.722

-478.5

Jmol ARC PDB

24  

Cardioactive peptide (1V46)(Model 6)

123

-324.4

Jmol ARC PDB

0.102

-413.0

Jmol ARC PDB

0.176

-426.2

Jmol ARC PDB

1.818

-481.7

Jmol ARC PDB

25  

Cardioactive peptide (1V46)(Model 7)

123

-318.0

Jmol ARC PDB

0.104

-407.5

Jmol ARC PDB

0.176

-420.7

Jmol ARC PDB

1.441

-481.5

Jmol ARC PDB

26  

Cardioactive peptide (1V46)(Model 8)

123

-325.6

Jmol ARC PDB

0.100

-412.3

Jmol ARC PDB

0.174

-426.1

Jmol ARC PDB

2.209

-482.1

Jmol ARC PDB

27  

Cardioactive peptide (1V46)(Model 9)

123

-320.7

Jmol ARC PDB

0.102

-406.7

Jmol ARC PDB

0.170

-419.5

Jmol ARC PDB

1.429

-482.5

Jmol ARC PDB

28  

Chymotrypsin (1AFQ)

3968

-25602.5

Jmol ARC PDB

0.054

-26768.9

Jmol ARC PDB

0.102

-26920.6

Jmol ARC PDB

1.053

-27533.4

Jmol ARC PDB

29  

Chymotrypsin (8GCH)

4575

-38457.7

Jmol ARC PDB

0.076

-40374.5

Jmol ARC PDB

0.152

-40722.5

Jmol ARC PDB

1.253

-41936.4

Jmol ARC PDB

30  

Cobalamin (2V3N)

7122

-44637.2

Jmol ARC PDB

0.031

-44633.2

Jmol ARC PDB

0.035

-44717.0

Jmol ARC PDB

1.124

-45159.6

Jmol ARC PDB

31  

Coiled Coil (2V66)

7745

-45250.0

Jmol ARC PDB

0.071

-49030.7

Jmol ARC PDB

0.129

-49475.7

Jmol ARC PDB

1.372

-51146.7

Jmol ARC PDB

32  

Collagen-like peptide (1A3J)

371

-3351.1

Jmol ARC PDB

0.060

-3452.6

Jmol ARC PDB

0.135

-3478.1

Jmol ARC PDB

1.387

-3630.9

Jmol ARC PDB

33  

Collagenase (1NQJ)

4537

-41010.0

Jmol ARC PDB

0.070

-42841.3

Jmol ARC PDB

0.142

-43190.0

Jmol ARC PDB

1.413

-44722.7

Jmol ARC PDB

34  

Crambin (1CBN)

641

-3293.2

Jmol ARC PDB

0.050

-3494.8

Jmol ARC PDB

0.086

-3510.5

Jmol ARC PDB

0.831

-3577.0

Jmol ARC PDB

35  

Crambin (1EJG)

637

-3119.7

Jmol ARC PDB

0.056

-3360.6

Jmol ARC PDB

0.091

-3377.4

Jmol ARC PDB

0.802

-3449.7

Jmol ARC PDB

36  

Crystallin (1AMM)

4020

-36742.3

Jmol ARC PDB

0.068

-38201.7

Jmol ARC PDB

0.141

-38503.1

Jmol ARC PDB

1.207

-39648.6

Jmol ARC PDB

37  

Cytochrome-C (1CPQ)

2245

-16560.3

Jmol ARC PDB

0.062

-17450.1

Jmol ARC PDB

0.123

-17573.6

Jmol ARC PDB

1.102

-18059.4

Jmol ARC PDB

38  

Cytochrome-P450 (1DT6)

7308

-30406.5

Jmol ARC PDB

0.083

-33930.0

Jmol ARC PDB

0.155

-34578.3

Jmol ARC PDB

1.710

-36552.7

Jmol ARC PDB

39  

DMSO Reductase (1DMS)

12839

-79327.3

Jmol ARC PDB

0.058

-83693.0

Jmol ARC PDB

0.110

-84255.0

Jmol ARC PDB

1.090

-86302.6

Jmol ARC PDB

40  

Flavodoxin (1RCF)

3550

-31947.5

Jmol ARC PDB

0.068

-33576.0

Jmol ARC PDB

0.135

-33823.4

Jmol ARC PDB

1.308

-34890.3

Jmol ARC PDB

41  

Green fluorescent protein (1EMA)

3783

-22179.1

Jmol ARC PDB

0.069

-23835.5

Jmol ARC PDB

0.130

-24068.6

Jmol ARC PDB

1.130

-24767.1

Jmol ARC PDB

42  

Green fluorescent protein (1GFL)

8112

-52131.4

Jmol ARC PDB

0.067

-55379.3

Jmol ARC PDB

0.134

-55912.3

Jmol ARC PDB

1.301

-58055.2

Jmol ARC PDB

43  

Hen egg white lysozyme (193L)

2388

-17418.5

Jmol ARC PDB

0.059

-18111.2

Jmol ARC PDB

0.119

-18232.5

Jmol ARC PDB

1.170

-18743.3

Jmol ARC PDB

44  

Hen egg white lysozyme (1IEE)

2590

-22023.2

Jmol ARC PDB

0.067

-23002.0

Jmol ARC PDB

0.133

-23167.9

Jmol ARC PDB

1.226

-23912.8

Jmol ARC PDB

45  

Hexokinase with glucose (2E2O)

5717

-45694.5

Jmol ARC PDB

0.058

-47201.4

Jmol ARC PDB

0.119

-47485.5

Jmol ARC PDB

1.150

-48719.8

Jmol ARC PDB

46  

Human Cathepsin G (1T32)

4507

-31623.7

Jmol ARC PDB

0.077

-33876.5

Jmol ARC PDB

0.146

-34225.5

Jmol ARC PDB

1.437

-35615.2

Jmol ARC PDB

47  

Human MTH1 (3ZR0)

5616

-36240.9

Jmol ARC PDB

0.067

-39018.9

Jmol ARC PDB

0.124

-39318.2

Jmol ARC PDB

1.349

-40446.5

Jmol ARC PDB

48  

Hydrophobin HFBII (2B97)

2728

-24577.5

Jmol ARC PDB

0.062

-25612.7

Jmol ARC PDB

0.121

-25757.5

Jmol ARC PDB

1.154

-26483.9

Jmol ARC PDB

49  

Importin (1QGK)

14566

-72056.6

Jmol ARC PDB

0.067

-77619.8

Jmol ARC PDB

0.125

-78450.0

Jmol ARC PDB

1.354

-81301.4

Jmol ARC PDB

50  

Kemp elimination (KE07)

3990

-18566.5

Jmol ARC PDB

0.054

-19980.0

Jmol ARC PDB

0.100

-20115.8

Jmol ARC PDB

1.129

-20564.2

Jmol ARC PDB

51  

Metalloprotein (1J3F)

3333

-28881.3

Jmol ARC PDB

0.062

-29995.0

Jmol ARC PDB

0.159

-30221.4

Jmol ARC PDB

1.095

-30935.4

Jmol ARC PDB

52  

Mouse sulfotransferase sult1d1 (2ZPT)

6211

-51033.7

Jmol ARC PDB

0.058

-53125.7

Jmol ARC PDB

0.120

-53483.5

Jmol ARC PDB

0.926

-54687.5

Jmol ARC PDB

53  

Outer surface protein (2G8C)

4934

-45696.2

Jmol ARC PDB

0.059

-47242.7

Jmol ARC PDB

0.117

-47494.2

Jmol ARC PDB

1.400

-48826.6

Jmol ARC PDB

54  

Oxalate decarboxylase (1UW8)

7135

-53117.5

Jmol ARC PDB

0.058

-55368.1

Jmol ARC PDB

0.114

-55687.6

Jmol ARC PDB

1.407

-57130.7

Jmol ARC PDB

55  

Oxy-Hemoglobin (1GZX)

9687

-47640.3

Jmol ARC PDB

0.092

-54494.3

Jmol ARC PDB

0.162

-55391.7

Jmol ARC PDB

1.209

-57510.6

Jmol ARC PDB

56  

Pancreatic trypsin inhibitor (1G6X)

1455

-15797.1

Jmol ARC PDB

0.058

-16282.2

Jmol ARC PDB

0.111

-16340.0

Jmol ARC PDB

0.915

-16617.5

Jmol ARC PDB

57  

Papain (1PE6)

3917

-26346.8

Jmol ARC PDB

0.077

-28052.5

Jmol ARC PDB

0.146

-28358.1

Jmol ARC PDB

1.288

-29441.7

Jmol ARC PDB

58  

Papain (9PAP)

3996

-27184.8

Jmol ARC PDB

0.082

-29621.2

Jmol ARC PDB

0.152

-29958.8

Jmol ARC PDB

1.266

-31033.8

Jmol ARC PDB

59  

Pheromone binding protein (1DQE)

2449

-15955.7

Jmol ARC PDB

0.075

-17212.4

Jmol ARC PDB

0.132

-17364.0

Jmol ARC PDB

1.168

-17964.5

Jmol ARC PDB

60  

Potassium channel (1JVM)

5749

-22873.2

Jmol ARC PDB

0.077

-25276.3

Jmol ARC PDB

0.142

-25694.0

Jmol ARC PDB

1.120

-26750.2

Jmol ARC PDB

61  

QacR-Diamidine complexes (1RKW)

12783

-65385.6

Jmol ARC PDB

0.076

-71356.2

Jmol ARC PDB

0.145

-72312.1

Jmol ARC PDB

1.400

-75416.2

Jmol ARC PDB

62  

QacR-Diamidine complexes (1RPW)

6326

-30203.4

Jmol ARC PDB

0.076

-33229.2

Jmol ARC PDB

0.141

-33680.5

Jmol ARC PDB

1.423

-35161.4

Jmol ARC PDB

63  

Ranasmurfin (2VH3)

4080

-29334.9

Jmol ARC PDB

0.058

-30849.7

Jmol ARC PDB

0.115

-31039.4

Jmol ARC PDB

1.240

-31858.0

Jmol ARC PDB

64  

Rho (1A62)

2328

-16441.8

Jmol ARC PDB

0.064

-17250.0

Jmol ARC PDB

0.124

-17381.3

Jmol ARC PDB

1.049

-17879.3

Jmol ARC PDB

65  

Ricin A plus B (2AAI)

8904

-45331.0

Jmol ARC PDB

0.091

-51489.2

Jmol ARC PDB

0.161

-52310.1

Jmol ARC PDB

1.574

-54788.2

Jmol ARC PDB

66  

Silk (Poly-(Gly-Ala))

544

-3707.9

Jmol ARC PDB

0.000

-3707.9

Jmol ARC PDB

0.000

-3707.9

Jmol ARC PDB

0.000

-3707.9

Jmol ARC PDB

67  

Spectrin (2SPC)

3890

-25625.4

Jmol ARC PDB

0.086

-27687.5

Jmol ARC PDB

0.160

-28047.3

Jmol ARC PDB

1.719

-29226.1

Jmol ARC PDB

68  

Stage V sporulation protein T (2W1R)

2050

-15598.0

Jmol ARC PDB

0.055

-16150.4

Jmol ARC PDB

0.113

-16245.3

Jmol ARC PDB

1.186

-16697.0

Jmol ARC PDB

69  

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

1822

-12970.6

Jmol ARC PDB

0.081

-14230.1

Jmol ARC PDB

0.149

-14369.2

Jmol ARC PDB

1.542

-14940.3

Jmol ARC PDB

70  

Thermal Hysteresis Protein Isoform YL-1 (1EZG)

2064

-12748.2

Jmol ARC PDB

0.057

-13460.1

Jmol ARC PDB

0.108

-13537.4

Jmol ARC PDB

1.165

-13855.7

Jmol ARC PDB

71  

Triose Phosphate Isomerase (1WYI)

8876

-62953.5

Jmol ARC PDB

0.077

-66359.1

Jmol ARC PDB

0.153

-67149.6

Jmol ARC PDB

1.283

-69755.1

Jmol ARC PDB

72  

Triose Phosphate Isomerase (2YPI)

7666

-30185.3

Jmol ARC PDB

0.119

-39278.3

Jmol ARC PDB

0.213

-40525.6

Jmol ARC PDB

1.546

-43060.0

Jmol ARC PDB

73  

Turkey egg white lysozyme (135L)

2283

-15498.0

Jmol ARC PDB

0.068

-16519.9

Jmol ARC PDB

0.130

-16661.8

Jmol ARC PDB

1.088

-17185.4

Jmol ARC PDB

74  

Yeast Chorismate Mutase (3CSM)

4239

-19153.0

Jmol ARC PDB

0.074

-20931.5

Jmol ARC PDB

0.137

-21220.9

Jmol ARC PDB

1.169

-21944.9

Jmol ARC PDB

75  

Zinc Finger (2J7J)

1765

-13751.1

Jmol ARC PDB

0.055

-14294.7

Jmol ARC PDB

0.111

-14373.5

Jmol ARC PDB

1.465

-14793.4

Jmol ARC PDB

76  

Zinc Finger (3ZNF)

494

-1633.5

Jmol ARC PDB

0.078

-2002.2

Jmol ARC PDB

0.139

-2036.9

Jmol ARC PDB

1.294

-2147.9

Jmol ARC PDB

77  

Zinc endoprotease (1C7K)

2279

-17234.8

Jmol ARC PDB

0.064

-18074.2

Jmol ARC PDB

0.118

-18189.1

Jmol ARC PDB

1.038

-18672.9

Jmol ARC PDB

78  

Zinc-bundle (1EF4)

890

-3965.8

Jmol ARC PDB

0.070

-4299.4

Jmol ARC PDB

0.134

-4359.5

Jmol ARC PDB

1.641

-4609.3

Jmol ARC PDB

Average RMS Error:

0.073

0.135

1.161