Time stamp: Wed Aug 18 10:57:25 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

-51147.6

Jmol ARC PDB

0.074

-53933.0

Jmol ARC PDB

0.147

-54430.5

Jmol ARC PDB

1.325

-56410.1

Jmol ARC PDB

2  

3CLpro inhibitor (4MDS)

6057

-49167.3

Jmol ARC PDB

0.060

-50914.8

Jmol ARC PDB

0.124

-51260.4

Jmol ARC PDB

1.344

-52804.8

Jmol ARC PDB

3  

5ULI

6178

-35541.7

Jmol ARC PDB

0.060

-37774.8

Jmol ARC PDB

0.113

-38056.1

Jmol ARC PDB

1.371

-39137.6

Jmol ARC PDB

4  

Acyltransferase (1LXA)

3946

-16935.7

Jmol ARC PDB

0.089

-19275.8

Jmol ARC PDB

0.150

-19583.9

Jmol ARC PDB

1.237

-20335.6

Jmol ARC PDB

5  

Alpha Tropomyosin (2B9C)

5483

-38989.5

Jmol ARC PDB

0.105

-45406.4

Jmol ARC PDB

0.179

-45997.0

Jmol ARC PDB

1.990

-48345.1

Jmol ARC PDB

6  

Aromatase (3EQM)

7637

-34724.0

Jmol ARC PDB

0.059

-37420.1

Jmol ARC PDB

0.115

-37773.9

Jmol ARC PDB

1.355

-39207.4

Jmol ARC PDB

7  

Azurin ISO-2 (1CUO)

2146

-14294.0

Jmol ARC PDB

0.059

-15020.9

Jmol ARC PDB

0.117

-15129.1

Jmol ARC PDB

1.246

-15588.5

Jmol ARC PDB

8  

Bacteriochlorophyll (4BCL)

6729

-31955.7

Jmol ARC PDB

0.091

-36641.9

Jmol ARC PDB

0.152

-37173.2

Jmol ARC PDB

1.279

-38430.0

Jmol ARC PDB

9  

Bacteriorhodopsin (1AP9)

3579

-14888.9

Jmol ARC PDB

0.067

-16116.0

Jmol ARC PDB

0.132

-16344.9

Jmol ARC PDB

2.039

-17277.4

Jmol ARC PDB

10  

Bacteriorhodopsin (1AT9)

3667

-13652.9

Jmol ARC PDB

0.082

-15196.0

Jmol ARC PDB

0.150

-15495.1

Jmol ARC PDB

1.618

-16537.1

Jmol ARC PDB

11  

Bacteriorhodopsin (1BRX)

3352

-14779.8

Jmol ARC PDB

0.026

-14883.6

Jmol ARC PDB

0.058

-14929.2

Jmol ARC PDB

1.017

-15196.8

Jmol ARC PDB

12  

Bacteriorhodopsin (1C3W)

3619

-15549.5

Jmol ARC PDB

0.069

-16927.8

Jmol ARC PDB

0.115

-17086.8

Jmol ARC PDB

0.913

-17405.0

Jmol ARC PDB

13  

Bacteriorhodopsin (2AT9)

3557

-12769.5

Jmol ARC PDB

0.091

-14599.8

Jmol ARC PDB

0.176

-15008.9

Jmol ARC PDB

1.698

-16177.3

Jmol ARC PDB

14  

Barnase (1RNB)

2066

-13834.5

Jmol ARC PDB

0.096

-15258.8

Jmol ARC PDB

0.170

-15462.8

Jmol ARC PDB

1.212

-16053.6

Jmol ARC PDB

15  

Bovine lactoferrin (1SDX)

6079

-41094.0

Jmol ARC PDB

0.071

-43604.4

Jmol ARC PDB

0.135

-44011.0

Jmol ARC PDB

1.692

-45800.5

Jmol ARC PDB

16  

Calmodulin (2F3Y)

3599

-34649.5

Jmol ARC PDB

0.061

-35699.6

Jmol ARC PDB

0.130

-35923.5

Jmol ARC PDB

1.590

-37062.4

Jmol ARC PDB

17  

Carbonic anhydrase (1RZE)

4731

-31406.4

Jmol ARC PDB

0.069

-33613.6

Jmol ARC PDB

0.134

-33924.6

Jmol ARC PDB

1.259

-34988.4

Jmol ARC PDB

18  

Cardioactive peptide (1V46)(Model 1)

121

-331.7

Jmol ARC PDB

0.103

-412.7

Jmol ARC PDB

0.176

-426.4

Jmol ARC PDB

2.291

-502.9

Jmol ARC PDB

19  

Cardioactive peptide (1V46)(Model 10)

123

-326.7

Jmol ARC PDB

0.100

-414.6

Jmol ARC PDB

0.174

-427.9

Jmol ARC PDB

1.998

-484.1

Jmol ARC PDB

20  

Cardioactive peptide (1V46)(Model 2)

123

-279.1

Jmol ARC PDB

0.103

-410.8

Jmol ARC PDB

0.174

-423.6

Jmol ARC PDB

1.750

-481.4

Jmol ARC PDB

21  

Cardioactive peptide (1V46)(Model 3)

123

-321.3

Jmol ARC PDB

0.102

-410.5

Jmol ARC PDB

0.173

-424.1

Jmol ARC PDB

1.779

-495.7

Jmol ARC PDB

22  

Cardioactive peptide (1V46)(Model 4)

123

-317.5

Jmol ARC PDB

0.104

-407.5

Jmol ARC PDB

0.180

-422.4

Jmol ARC PDB

1.879

-482.0

Jmol ARC PDB

23  

Cardioactive peptide (1V46)(Model 5)

123

-319.1

Jmol ARC PDB

0.103

-408.5

Jmol ARC PDB

0.175

-422.0

Jmol ARC PDB

1.738

-478.8

Jmol ARC PDB

24  

Cardioactive peptide (1V46)(Model 6)

123

-324.4

Jmol ARC PDB

0.103

-413.2

Jmol ARC PDB

0.177

-426.4

Jmol ARC PDB

1.819

-481.7

Jmol ARC PDB

25  

Cardioactive peptide (1V46)(Model 7)

123

-318.0

Jmol ARC PDB

0.103

-407.0

Jmol ARC PDB

0.176

-420.7

Jmol ARC PDB

1.463

-482.4

Jmol ARC PDB

26  

Cardioactive peptide (1V46)(Model 8)

123

-325.6

Jmol ARC PDB

0.100

-412.3

Jmol ARC PDB

0.176

-426.1

Jmol ARC PDB

2.208

-482.1

Jmol ARC PDB

27  

Cardioactive peptide (1V46)(Model 9)

123

-320.7

Jmol ARC PDB

0.100

-407.9

Jmol ARC PDB

0.168

-420.6

Jmol ARC PDB

2.421

-491.4

Jmol ARC PDB

28  

Chymotrypsin (1AFQ)

3968

-25602.5

Jmol ARC PDB

0.054

-26774.1

Jmol ARC PDB

0.102

-26923.3

Jmol ARC PDB

1.105

-27548.9

Jmol ARC PDB

29  

Chymotrypsin (8GCH)

4575

-38457.7

Jmol ARC PDB

0.076

-40397.0

Jmol ARC PDB

0.152

-40745.7

Jmol ARC PDB

1.327

-42002.4

Jmol ARC PDB

30  

Cobalamin (2V3N)

7117

-40744.9

Jmol ARC PDB

0.060

-43264.9

Jmol ARC PDB

0.115

-43609.6

Jmol ARC PDB

1.408

-45070.0

Jmol ARC PDB

31  

Coiled Coil (2V66)

7745

-45250.0

Jmol ARC PDB

0.071

-49040.3

Jmol ARC PDB

0.129

-49495.0

Jmol ARC PDB

1.611

-51240.8

Jmol ARC PDB

32  

Collagen-like peptide (1A3J)

371

-3351.1

Jmol ARC PDB

0.129

-3453.7

Jmol ARC PDB

0.175

-3480.0

Jmol ARC PDB

1.397

-3631.2

Jmol ARC PDB

33  

Collagenase (1NQJ)

4537

-41009.7

Jmol ARC PDB

0.123

-42841.2

Jmol ARC PDB

0.143

-43211.0

Jmol ARC PDB

1.444

-44741.7

Jmol ARC PDB

34  

Crambin (1CBN)

641

-3293.2

Jmol ARC PDB

0.050

-3496.2

Jmol ARC PDB

0.087

-3511.6

Jmol ARC PDB

0.833

-3577.0

Jmol ARC PDB

35  

Crambin (1EJG)

637

-3119.7

Jmol ARC PDB

0.058

-3360.6

Jmol ARC PDB

0.091

-3377.9

Jmol ARC PDB

1.011

-3453.6

Jmol ARC PDB

36  

Crystallin (1AMM)

4020

-36742.3

Jmol ARC PDB

0.068

-38226.5

Jmol ARC PDB

0.140

-38521.4

Jmol ARC PDB

1.245

-39663.6

Jmol ARC PDB

37  

Cytochrome-C (1CPQ)

2245

-16560.3

Jmol ARC PDB

0.065

-17457.1

Jmol ARC PDB

0.126

-17594.0

Jmol ARC PDB

1.225

-18080.2

Jmol ARC PDB

38  

Cytochrome-P450 (1DT6)

7308

-30406.5

Jmol ARC PDB

0.089

-33930.0

Jmol ARC PDB

0.151

-34596.1

Jmol ARC PDB

2.236

-36687.5

Jmol ARC PDB

39  

DMSO Reductase (1DMS)

12839

-79327.3

Jmol ARC PDB

0.058

-83707.6

Jmol ARC PDB

0.110

-84263.6

Jmol ARC PDB

1.105

-86312.6

Jmol ARC PDB

40  

Flavodoxin (1RCF)

3550

-31947.5

Jmol ARC PDB

0.068

-33596.4

Jmol ARC PDB

0.135

-33832.7

Jmol ARC PDB

1.308

-34890.3

Jmol ARC PDB

41  

Green fluorescent protein (1EMA)

3783

-22179.1

Jmol ARC PDB

0.069

-23836.2

Jmol ARC PDB

0.130

-24068.3

Jmol ARC PDB

1.204

-24782.3

Jmol ARC PDB

42  

Green fluorescent protein (1GFL)

8112

-52131.3

Jmol ARC PDB

0.067

-55379.5

Jmol ARC PDB

0.134

-55913.5

Jmol ARC PDB

1.430

-58135.4

Jmol ARC PDB

43  

Hen egg white lysozyme (193L)

2388

-17418.5

Jmol ARC PDB

0.059

-18117.9

Jmol ARC PDB

0.118

-18238.4

Jmol ARC PDB

1.446

-18811.9

Jmol ARC PDB

44  

Hen egg white lysozyme (1IEE)

2590

-22023.1

Jmol ARC PDB

0.067

-23015.0

Jmol ARC PDB

0.134

-23180.0

Jmol ARC PDB

1.368

-23957.2

Jmol ARC PDB

45  

Hexokinase with glucose (2E2O)

5717

-45694.6

Jmol ARC PDB

0.058

-47216.9

Jmol ARC PDB

0.118

-47495.7

Jmol ARC PDB

1.276

-48828.5

Jmol ARC PDB

46  

Human Cathepsin G (1T32)

4507

-31623.7

Jmol ARC PDB

0.077

-33892.6

Jmol ARC PDB

0.146

-34244.2

Jmol ARC PDB

1.500

-35647.1

Jmol ARC PDB

47  

Human MTH1 (3ZR0)

5616

-36240.9

Jmol ARC PDB

0.068

-39020.1

Jmol ARC PDB

0.124

-39326.9

Jmol ARC PDB

1.472

-40508.4

Jmol ARC PDB

48  

Hydrophobin HFBII (2B97)

2728

-24577.6

Jmol ARC PDB

0.062

-25627.6

Jmol ARC PDB

0.121

-25769.7

Jmol ARC PDB

1.204

-26496.4

Jmol ARC PDB

49  

Importin (1QGK)

14566

-72056.2

Jmol ARC PDB

0.066

-77666.6

Jmol ARC PDB

0.124

-78476.8

Jmol ARC PDB

1.378

-81322.2

Jmol ARC PDB

50  

Kemp elimination (KE07)

3990

-18566.5

Jmol ARC PDB

0.054

-19983.2

Jmol ARC PDB

0.099

-20117.2

Jmol ARC PDB

1.162

-20567.9

Jmol ARC PDB

51  

Metalloprotein (1J3F)

3333

-28881.3

Jmol ARC PDB

0.063

-30001.1

Jmol ARC PDB

0.152

-30226.2

Jmol ARC PDB

1.193

-30963.8

Jmol ARC PDB

52  

Mouse sulfotransferase sult1d1 (2ZPT)

6211

-51033.7

Jmol ARC PDB

0.059

-53148.3

Jmol ARC PDB

0.119

-53488.9

Jmol ARC PDB

1.036

-54808.6

Jmol ARC PDB

53  

Outer surface protein (2G8C)

4934

-45696.2

Jmol ARC PDB

0.059

-47256.5

Jmol ARC PDB

0.117

-47503.9

Jmol ARC PDB

1.545

-48870.4

Jmol ARC PDB

54  

Oxalate decarboxylase (1UW8)

7135

-53117.7

Jmol ARC PDB

0.058

-55384.9

Jmol ARC PDB

0.113

-55695.8

Jmol ARC PDB

1.434

-57147.1

Jmol ARC PDB

55  

Oxy-Hemoglobin (1GZX)

9687

-47640.3

Jmol ARC PDB

0.092

-54502.2

Jmol ARC PDB

0.162

-55392.2

Jmol ARC PDB

1.398

-57568.4

Jmol ARC PDB

56  

Pancreatic trypsin inhibitor (1G6X)

1455

-15797.1

Jmol ARC PDB

0.059

-16281.3

Jmol ARC PDB

0.112

-16341.3

Jmol ARC PDB

1.024

-16637.5

Jmol ARC PDB

57  

Papain (1PE6)

3917

-26346.8

Jmol ARC PDB

0.120

-28052.7

Jmol ARC PDB

0.150

-28364.6

Jmol ARC PDB

1.418

-29474.9

Jmol ARC PDB

58  

Papain (9PAP)

3996

-27184.6

Jmol ARC PDB

0.082

-29630.5

Jmol ARC PDB

0.152

-29966.1

Jmol ARC PDB

1.394

-31065.0

Jmol ARC PDB

59  

Pheromone binding protein (1DQE)

2449

-15955.7

Jmol ARC PDB

0.075

-17212.4

Jmol ARC PDB

0.132

-17364.1

Jmol ARC PDB

1.168

-17964.5

Jmol ARC PDB

60  

Potassium channel (1JVM)

5749

-22873.2

Jmol ARC PDB

0.077

-25278.2

Jmol ARC PDB

0.141

-25695.0

Jmol ARC PDB

1.321

-26784.3

Jmol ARC PDB

61  

QacR-Diamidine complexes (1RKW)

12783

-65385.6

Jmol ARC PDB

0.076

-71378.3

Jmol ARC PDB

0.144

-72329.1

Jmol ARC PDB

1.602

-75558.8

Jmol ARC PDB

62  

QacR-Diamidine complexes (1RPW)

6326

-30203.4

Jmol ARC PDB

0.076

-33232.9

Jmol ARC PDB

0.141

-33686.0

Jmol ARC PDB

1.433

-35164.0

Jmol ARC PDB

63  

Ranasmurfin (2VH3)

4080

-29334.9

Jmol ARC PDB

0.076

-30855.4

Jmol ARC PDB

0.125

-31043.8

Jmol ARC PDB

1.266

-31863.9

Jmol ARC PDB

64  

Rho (1A62)

2328

-16441.8

Jmol ARC PDB

0.064

-17257.9

Jmol ARC PDB

0.122

-17384.5

Jmol ARC PDB

1.295

-17923.7

Jmol ARC PDB

65  

Ricin A plus B (2AAI)

8904

-45331.0

Jmol ARC PDB

0.090

-51512.6

Jmol ARC PDB

0.161

-52325.8

Jmol ARC PDB

1.715

-54881.0

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

0.085

-27699.7

Jmol ARC PDB

0.159

-28051.8

Jmol ARC PDB

1.735

-29228.4

Jmol ARC PDB

68  

Stage V sporulation protein T (2W1R)

2050

-15598.0

Jmol ARC PDB

0.056

-16155.3

Jmol ARC PDB

0.112

-16255.6

Jmol ARC PDB

1.186

-16697.1

Jmol ARC PDB

69  

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

1822

-12970.5

Jmol ARC PDB

0.080

-14237.0

Jmol ARC PDB

0.149

-14377.7

Jmol ARC PDB

1.546

-14940.5

Jmol ARC PDB

70  

Thermal Hysteresis Protein Isoform YL-1 (1EZG)

2064

-12748.2

Jmol ARC PDB

0.057

-13462.2

Jmol ARC PDB

0.107

-13537.4

Jmol ARC PDB

1.279

-13867.2

Jmol ARC PDB

71  

Triose Phosphate Isomerase (1WYI)

8876

-62953.4

Jmol ARC PDB

0.077

-66383.6

Jmol ARC PDB

0.152

-67161.3

Jmol ARC PDB

1.350

-69775.9

Jmol ARC PDB

72  

Triose Phosphate Isomerase (2YPI)

7666

-30185.0

Jmol ARC PDB

0.119

-39281.3

Jmol ARC PDB

0.214

-40545.8

Jmol ARC PDB

1.711

-43108.7

Jmol ARC PDB

73  

Turkey egg white lysozyme (135L)

2283

-15498.0

Jmol ARC PDB

0.068

-16534.7

Jmol ARC PDB

0.130

-16675.8

Jmol ARC PDB

1.087

-17185.4

Jmol ARC PDB

74  

Yeast Chorismate Mutase (3CSM)

4239

-19153.0

Jmol ARC PDB

0.075

-20929.2

Jmol ARC PDB

0.138

-21218.3

Jmol ARC PDB

1.170

-21944.7

Jmol ARC PDB

75  

Zinc Finger (2J7J)

1765

-13751.0

Jmol ARC PDB

0.054

-14297.8

Jmol ARC PDB

0.111

-14375.8

Jmol ARC PDB

1.467

-14793.7

Jmol ARC PDB

76  

Zinc Finger (3ZNF)

494

-1633.5

Jmol ARC PDB

0.078

-2005.6

Jmol ARC PDB

0.137

-2037.7

Jmol ARC PDB

1.561

-2153.9

Jmol ARC PDB

77  

Zinc endoprotease (1C7K)

2279

-17234.6

Jmol ARC PDB

0.064

-18079.9

Jmol ARC PDB

0.119

-18194.4

Jmol ARC PDB

1.331

-18737.5

Jmol ARC PDB

78  

Zinc-bundle (1EF4)

890

-3965.8

Jmol ARC PDB

0.070

-4300.7

Jmol ARC PDB

0.134

-4360.0

Jmol ARC PDB

1.641

-4609.3

Jmol ARC PDB

Average RMS Error:

0.075

0.137

1.267