Time stamp: Tue Sep 29 09:56:25 2020 Proteins calculated using PM7  

Proteins calculated using PM7

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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

-58651.8

Jmol ARC PDB

0.077

-61477.8

Jmol ARC PDB

0.147

-62034.3

Jmol ARC PDB

1.323

-64493.9

Jmol ARC PDB

2  

3CLpro inhibitor (4MDS)

6057

-56312.6

Jmol ARC PDB

0.061

-57977.5

Jmol ARC PDB

0.121

-58353.1

Jmol ARC PDB

1.217

-60204.8

Jmol ARC PDB

3  

Acyltransferase (1LXA)

3946

-19648.7

Jmol ARC PDB

0.079

-21467.9

Jmol ARC PDB

0.137

-21727.7

Jmol ARC PDB

1.347

-22560.3

Jmol ARC PDB

4  

Alpha Tropomyosin (2B9C)

5481

-45187.8

Jmol ARC PDB

0.101

-51013.3

Jmol ARC PDB

0.171

-51579.3

Jmol ARC PDB

1.997

-54275.5

Jmol ARC PDB

5  

Aromatase (3EQM)

7637

-39855.4

Jmol ARC PDB

0.053

-41946.0

Jmol ARC PDB

0.101

-42232.3

Jmol ARC PDB

1.702

-44040.9

Jmol ARC PDB

6  

Azurin ISO-2 (1CUO)

2146

-16146.0

Jmol ARC PDB

0.052

-16749.6

Jmol ARC PDB

0.104

-16849.0

Jmol ARC PDB

1.270

-17387.4

Jmol ARC PDB

7  

Bacteriochlorophyll (4BCL)

6735

-35920.9

Jmol ARC PDB

0.089

-40740.3

Jmol ARC PDB

0.143

-41212.9

Jmol ARC PDB

0.856

-42443.6

Jmol ARC PDB

8  

Bacteriorhodopsin (1AP9)

3579

-17440.4

Jmol ARC PDB

0.058

-18349.5

Jmol ARC PDB

0.117

-18540.9

Jmol ARC PDB

1.615

-19458.1

Jmol ARC PDB

9  

Bacteriorhodopsin (1AT9)

3667

-16257.7

Jmol ARC PDB

0.067

-17397.2

Jmol ARC PDB

0.128

-17614.4

Jmol ARC PDB

0.000

-18683.8

Jmol ARC PDB

10  

Bacteriorhodopsin (1BRX)

3352

-16574.5

Jmol ARC PDB

0.033

-16817.2

Jmol ARC PDB

0.063

-16868.5

Jmol ARC PDB

0.925

-17179.9

Jmol ARC PDB

11  

Bacteriorhodopsin (1C3W)

3619

-18217.1

Jmol ARC PDB

0.058

-19240.4

Jmol ARC PDB

0.103

-19370.4

Jmol ARC PDB

0.873

-19831.8

Jmol ARC PDB

12  

Bacteriorhodopsin (2AT9)

3557

-15316.6

Jmol ARC PDB

0.079

-16695.9

Jmol ARC PDB

0.157

-17034.1

Jmol ARC PDB

1.859

-18307.5

Jmol ARC PDB

13  

Barnase (1RNB)

2066

-15714.5

Jmol ARC PDB

0.094

-17067.1

Jmol ARC PDB

0.164

-17267.7

Jmol ARC PDB

1.393

-17962.9

Jmol ARC PDB

14  

Bovine lactoferrin (1SDX)

6079

-46466.9

Jmol ARC PDB

0.066

-48547.4

Jmol ARC PDB

0.126

-48925.5

Jmol ARC PDB

1.740

-50938.8

Jmol ARC PDB

15  

Calmodulin (2F3Y)

3599

-39597.4

Jmol ARC PDB

0.066

-40593.4

Jmol ARC PDB

0.136

-40890.3

Jmol ARC PDB

1.435

-42164.5

Jmol ARC PDB

16  

Carbonic anhydrase (1RZE)

4731

-35711.1

Jmol ARC PDB

0.066

-37750.0

Jmol ARC PDB

0.127

-38058.1

Jmol ARC PDB

1.234

-39325.0

Jmol ARC PDB

17  

Cardioactive peptide (1V46)(Model 1)

121

-375.4

Jmol ARC PDB

0.087

-433.7

Jmol ARC PDB

0.160

-447.3

Jmol ARC PDB

1.296

-518.2

Jmol ARC PDB

18  

Cardioactive peptide (1V46)(Model 10)

123

-374.0

Jmol ARC PDB

0.084

-439.0

Jmol ARC PDB

0.144

-449.2

Jmol ARC PDB

1.086

-488.2

Jmol ARC PDB

19  

Cardioactive peptide (1V46)(Model 2)

123

-333.3

Jmol ARC PDB

0.085

-435.7

Jmol ARC PDB

0.149

-446.4

Jmol ARC PDB

0.803

-478.8

Jmol ARC PDB

20  

Cardioactive peptide (1V46)(Model 3)

123

-365.8

Jmol ARC PDB

0.086

-433.2

Jmol ARC PDB

0.148

-444.6

Jmol ARC PDB

1.157

-492.1

Jmol ARC PDB

21  

Cardioactive peptide (1V46)(Model 4)

123

-366.4

Jmol ARC PDB

0.086

-433.3

Jmol ARC PDB

0.142

-443.4

Jmol ARC PDB

0.834

-474.9

Jmol ARC PDB

22  

Cardioactive peptide (1V46)(Model 5)

123

-367.6

Jmol ARC PDB

0.086

-433.3

Jmol ARC PDB

0.155

-445.5

Jmol ARC PDB

1.089

-486.0

Jmol ARC PDB

23  

Cardioactive peptide (1V46)(Model 6)

123

-372.1

Jmol ARC PDB

0.085

-437.5

Jmol ARC PDB

0.141

-447.8

Jmol ARC PDB

0.831

-478.3

Jmol ARC PDB

24  

Cardioactive peptide (1V46)(Model 7)

123

-366.8

Jmol ARC PDB

0.085

-432.2

Jmol ARC PDB

0.150

-443.7

Jmol ARC PDB

1.093

-485.2

Jmol ARC PDB

25  

Cardioactive peptide (1V46)(Model 8)

123

-373.3

Jmol ARC PDB

0.084

-437.8

Jmol ARC PDB

0.144

-447.9

Jmol ARC PDB

1.069

-487.7

Jmol ARC PDB

26  

Cardioactive peptide (1V46)(Model 9)

123

-365.8

Jmol ARC PDB

0.085

-431.2

Jmol ARC PDB

0.149

-442.5

Jmol ARC PDB

1.052

-489.1

Jmol ARC PDB

27  

Chymotrypsin (1AFQ)

3968

-29022.1

Jmol ARC PDB

0.051

-29957.2

Jmol ARC PDB

0.098

-30116.1

Jmol ARC PDB

1.127

-30842.5

Jmol ARC PDB

28  

Chymotrypsin (8GCH)

4575

-43725.5

Jmol ARC PDB

0.083

-45883.7

Jmol ARC PDB

0.152

-46283.7

Jmol ARC PDB

0.000

-47598.0

Jmol ARC PDB

29  

Cobalamin (2V3N)

7122

-50625.3

Jmol ARC PDB

0.021

-50652.0

Jmol ARC PDB

0.056

-50712.0

Jmol ARC PDB

0.479

-50902.0

Jmol ARC PDB

30  

Coiled Coil (2V66)

7745

-50761.2

Jmol ARC PDB

0.067

-54067.7

Jmol ARC PDB

0.126

-54534.3

Jmol ARC PDB

1.372

-56493.1

Jmol ARC PDB

31  

Collagen-like peptide (1A3J)

371

-3808.7

Jmol ARC PDB

0.059

-3905.7

Jmol ARC PDB

0.133

-3940.1

Jmol ARC PDB

0.940

-4060.8

Jmol ARC PDB

32  

Collagenase (1NQJ)

4537

-46603.9

Jmol ARC PDB

0.075

-48556.0

Jmol ARC PDB

0.144

-48948.8

Jmol ARC PDB

1.136

-50532.8

Jmol ARC PDB

33  

Crambin (1CBN)

641

-3588.9

Jmol ARC PDB

0.041

-3750.9

Jmol ARC PDB

0.077

-3765.9

Jmol ARC PDB

0.546

-3819.5

Jmol ARC PDB

34  

Crambin (1EJG)

637

-3415.5

Jmol ARC PDB

0.050

-3612.5

Jmol ARC PDB

0.082

-3626.9

Jmol ARC PDB

0.624

-3688.6

Jmol ARC PDB

35  

Crystallin (1AMM)

4020

-42075.2

Jmol ARC PDB

0.074

-43766.5

Jmol ARC PDB

0.142

-44118.9

Jmol ARC PDB

1.054

-45409.3

Jmol ARC PDB

36  

Cytochrome-C (1CPQ)

2245

-18826.8

Jmol ARC PDB

0.058

-19582.8

Jmol ARC PDB

0.118

-19715.7

Jmol ARC PDB

1.167

-20298.7

Jmol ARC PDB

37  

Cytochrome-P450 (1DT6)

7309

-35083.6

Jmol ARC PDB

0.089

-37776.2

Jmol ARC PDB

0.138

-38271.5

Jmol ARC PDB

1.890

-40076.8

Jmol ARC PDB

38  

DMSO Reductase (1DMS)

12839

-90162.2

Jmol ARC PDB

0.054

-93668.8

Jmol ARC PDB

0.103

-94210.4

Jmol ARC PDB

1.247

-96774.6

Jmol ARC PDB

39  

Flavodoxin (1RCF)

3550

-36226.4

Jmol ARC PDB

0.070

-37855.2

Jmol ARC PDB

0.140

-38141.9

Jmol ARC PDB

1.324

-39489.5

Jmol ARC PDB

40  

Green fluorescent protein (1EMA)

3783

-25087.6

Jmol ARC PDB

0.063

-26625.9

Jmol ARC PDB

0.116

-26805.1

Jmol ARC PDB

1.091

-27646.5

Jmol ARC PDB

41  

Green fluorescent protein (1GFL)

8116

-57414.0

Jmol ARC PDB

0.063

-61993.5

Jmol ARC PDB

0.124

-62480.1

Jmol ARC PDB

1.389

-64965.8

Jmol ARC PDB

42  

Hen egg white lysozyme (193L)

2388

-19903.1

Jmol ARC PDB

0.057

-20469.1

Jmol ARC PDB

0.113

-20597.4

Jmol ARC PDB

1.203

-21278.2

Jmol ARC PDB

43  

Hen egg white lysozyme (1IEE)

2590

-25254.2

Jmol ARC PDB

0.068

-26179.6

Jmol ARC PDB

0.133

-26369.8

Jmol ARC PDB

1.144

-27157.1

Jmol ARC PDB

44  

Hexokinase with glucose (2E2O)

5717

-52376.3

Jmol ARC PDB

0.059

-53709.5

Jmol ARC PDB

0.112

-54014.6

Jmol ARC PDB

1.182

-55408.5

Jmol ARC PDB

45  

Human Cathepsin G (1T32)

4507

-36740.5

Jmol ARC PDB

0.074

-38696.6

Jmol ARC PDB

0.141

-39041.9

Jmol ARC PDB

1.417

-40502.2

Jmol ARC PDB

46  

Human MTH1 (3ZR0)

5616

-41103.8

Jmol ARC PDB

0.066

-43616.8

Jmol ARC PDB

0.119

-43906.4

Jmol ARC PDB

1.057

-45007.8

Jmol ARC PDB

47  

Hydrophobin HFBII (2B97)

2728

-28091.8

Jmol ARC PDB

0.073

-29291.2

Jmol ARC PDB

0.135

-29487.6

Jmol ARC PDB

1.039

-30256.7

Jmol ARC PDB

48  

Importin (1QGK)

14566

-81886.9

Jmol ARC PDB

0.057

-85906.3

Jmol ARC PDB

0.109

-86524.6

Jmol ARC PDB

0.757

-88434.9

Jmol ARC PDB

49  

Kemp elimination (KE07)

3990

-21102.6

Jmol ARC PDB

0.047

-22166.5

Jmol ARC PDB

0.089

-22275.9

Jmol ARC PDB

1.085

-22799.5

Jmol ARC PDB

50  

Metalloprotein (1J3F)

3333

-33082.2

Jmol ARC PDB

0.064

-33822.2

Jmol ARC PDB

0.127

-34062.8

Jmol ARC PDB

1.128

-34941.4

Jmol ARC PDB

51  

Mouse sulfotransferase sult1d1 (2ZPT)

6211

-58483.2

Jmol ARC PDB

0.060

-60507.8

Jmol ARC PDB

0.112

-60834.6

Jmol ARC PDB

1.004

-62235.1

Jmol ARC PDB

52  

Outer surface protein (2G8C)

4934

-51827.6

Jmol ARC PDB

0.063

-53348.8

Jmol ARC PDB

0.120

-53659.9

Jmol ARC PDB

1.200

-54933.6

Jmol ARC PDB

53  

Oxalate decarboxylase (1UW8)

7135

-60115.6

Jmol ARC PDB

0.062

-62335.7

Jmol ARC PDB

0.116

-62711.0

Jmol ARC PDB

1.245

-64181.1

Jmol ARC PDB

54  

Oxy-Hemoglobin (1GZX)

9687

-55087.7

Jmol ARC PDB

0.088

-61571.1

Jmol ARC PDB

0.158

-62454.2

Jmol ARC PDB

1.642

-65151.7

Jmol ARC PDB

55  

Pancreatic trypsin inhibitor (1G6X)

1455

-17927.1

Jmol ARC PDB

0.072

-18472.2

Jmol ARC PDB

0.133

-18570.5

Jmol ARC PDB

0.814

-18863.5

Jmol ARC PDB

56  

Papain (1PE6)

3917

-30089.6

Jmol ARC PDB

0.072

-31646.6

Jmol ARC PDB

0.137

-31944.7

Jmol ARC PDB

1.288

-33212.4

Jmol ARC PDB

57  

Papain (9PAP)

3996

-31014.9

Jmol ARC PDB

0.081

-33411.0

Jmol ARC PDB

0.147

-33730.6

Jmol ARC PDB

1.317

-35078.5

Jmol ARC PDB

58  

Pheromone binding protein (1DQE)

2448

-18292.3

Jmol ARC PDB

0.072

-19399.6

Jmol ARC PDB

0.128

-19548.3

Jmol ARC PDB

1.047

-20085.9

Jmol ARC PDB

59  

Potassium channel (1JVM)

5749

-26952.7

Jmol ARC PDB

0.066

-28700.2

Jmol ARC PDB

0.125

-29039.4

Jmol ARC PDB

1.437

-30207.0

Jmol ARC PDB

60  

QacR-Diamidine complexes (1RKW)

12783

-74615.9

Jmol ARC PDB

0.066

-79266.2

Jmol ARC PDB

0.125

-80028.9

Jmol ARC PDB

1.483

-83488.2

Jmol ARC PDB

61  

QacR-Diamidine complexes (1RPW)

6326

-34632.9

Jmol ARC PDB

0.065

-36969.1

Jmol ARC PDB

0.121

-37307.8

Jmol ARC PDB

1.640

-39031.0

Jmol ARC PDB

62  

Ranasmurfin (2VH3)

4080

-33208.6

Jmol ARC PDB

0.057

-34508.5

Jmol ARC PDB

0.110

-34697.9

Jmol ARC PDB

1.182

-35659.2

Jmol ARC PDB

63  

Rho (1A62)

2328

-18833.5

Jmol ARC PDB

0.061

-19524.3

Jmol ARC PDB

0.114

-19636.6

Jmol ARC PDB

1.026

-20209.9

Jmol ARC PDB

64  

Ricin A plus B (2AAI)

8904

-52015.3

Jmol ARC PDB

0.084

-57382.9

Jmol ARC PDB

0.152

-58152.7

Jmol ARC PDB

1.481

-60767.2

Jmol ARC PDB

65  

Silk (Poly-(Gly-Ala))

136

-926.9

Jmol ARC PDB

0.012

-932.0

Jmol ARC PDB

0.013

-932.1

Jmol ARC PDB

0.013

-932.2

Jmol ARC PDB

66  

Spectrin (2SPC)

3890

-29139.0

Jmol ARC PDB

0.081

-31050.7

Jmol ARC PDB

0.148

-31372.1

Jmol ARC PDB

1.128

-32472.7

Jmol ARC PDB

67  

Stage V sporulation protein T (2W1R)

2050

-17495.5

Jmol ARC PDB

0.055

-17980.7

Jmol ARC PDB

0.110

-18080.6

Jmol ARC PDB

1.074

-18563.8

Jmol ARC PDB

68  

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

1822

-14916.1

Jmol ARC PDB

0.083

-16154.6

Jmol ARC PDB

0.158

-16326.7

Jmol ARC PDB

1.039

-16870.3

Jmol ARC PDB

69  

Thermal Hysteresis Protein Isoform YL-1 (1EZG)

2064

-13683.8

Jmol ARC PDB

0.050

-14240.9

Jmol ARC PDB

0.090

-14299.4

Jmol ARC PDB

1.325

-14717.1

Jmol ARC PDB

70  

Triose Phosphate Isomerase (1WYI)

8876

-72647.8

Jmol ARC PDB

0.070

-75357.0

Jmol ARC PDB

0.138

-76041.2

Jmol ARC PDB

1.281

-78935.7

Jmol ARC PDB

71  

Triose Phosphate Isomerase (2YPI)

7665

-35497.5

Jmol ARC PDB

0.113

-44045.0

Jmol ARC PDB

0.199

-45136.0

Jmol ARC PDB

1.717

-47868.3

Jmol ARC PDB

72  

Turkey egg white lysozyme (135L)

2283

-17779.8

Jmol ARC PDB

0.064

-18633.1

Jmol ARC PDB

0.122

-18765.2

Jmol ARC PDB

1.204

-19426.7

Jmol ARC PDB

73  

Yeast Chorismate Mutase (3CSM)

4239

-21679.5

Jmol ARC PDB

0.066

-23106.5

Jmol ARC PDB

0.126

-23365.7

Jmol ARC PDB

1.313

-24209.5

Jmol ARC PDB

74  

Zinc Finger (2J7J)

1765

-15608.0

Jmol ARC PDB

0.055

-16099.5

Jmol ARC PDB

0.110

-16190.6

Jmol ARC PDB

1.024

-16600.0

Jmol ARC PDB

75  

Zinc Finger (3ZNF)

494

-1888.0

Jmol ARC PDB

0.066

-2185.9

Jmol ARC PDB

0.109

-2208.4

Jmol ARC PDB

1.331

-2319.8

Jmol ARC PDB

76  

Zinc endoprotease (1C7K)

2279

-19331.7

Jmol ARC PDB

0.062

-20069.2

Jmol ARC PDB

0.123

-20222.4

Jmol ARC PDB

1.119

-20850.1

Jmol ARC PDB

77  

Zinc-bundle (1EF4)

890

-4441.2

Jmol ARC PDB

0.073

-4296.0

Jmol ARC PDB

0.109

-4735.6

Jmol ARC PDB

1.310

-4916.2

Jmol ARC PDB

Average RMS Error:

0.068

0.126

1.025