Time stamp: Mon Dec 28 14:14:44 2020 Proteins calculated using PM6-D3H4  

Proteins calculated using PM6-D3H4 (Under review)

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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

-56405.7

Jmol ARC PDB

0.075

-54021.3

Jmol ARC PDB

0.150

-54494.2

Jmol ARC PDB

0.000

-56411.0

Jmol ARC PDB

2  

3CLpro inhibitor (4MDS)

6057

-52707.1

Jmol ARC PDB

0.061

-50975.2

Jmol ARC PDB

0.127

-51304.8

Jmol ARC PDB

1.156

-52707.1

Jmol ARC PDB

3  

Acyltransferase (1LXA)

3946

-20334.2

Jmol ARC PDB

0.089

-19297.3

Jmol ARC PDB

0.152

-19599.7

Jmol ARC PDB

1.237

-20334.2

Jmol ARC PDB

4  

Alpha Tropomyosin (2B9C)

5481

-48421.2

Jmol ARC PDB

0.106

-45566.6

Jmol ARC PDB

0.182

-46149.2

Jmol ARC PDB

2.020

-48421.2

Jmol ARC PDB

5  

Aromatase (3EQM)

7637

-39165.8

Jmol ARC PDB

0.060

-37457.0

Jmol ARC PDB

0.117

-37802.0

Jmol ARC PDB

1.309

-39165.8

Jmol ARC PDB

6  

Azurin ISO-2 (1CUO)

2146

-15566.7

Jmol ARC PDB

0.060

-15009.4

Jmol ARC PDB

0.118

-15117.3

Jmol ARC PDB

1.172

-15566.7

Jmol ARC PDB

7  

Bacteriochlorophyll (4BCL)

6735

-38373.6

Jmol ARC PDB

0.094

-36566.9

Jmol ARC PDB

0.158

-37120.0

Jmol ARC PDB

1.241

-38373.6

Jmol ARC PDB

8  

Bacteriorhodopsin (1AP9)

3579

-17270.7

Jmol ARC PDB

0.067

-16122.7

Jmol ARC PDB

0.132

-16346.7

Jmol ARC PDB

2.040

-17270.7

Jmol ARC PDB

9  

Bacteriorhodopsin (1AT9)

3667

-16507.0

Jmol ARC PDB

0.081

-15218.2

Jmol ARC PDB

0.149

-15511.5

Jmol ARC PDB

1.544

-16507.0

Jmol ARC PDB

10  

Bacteriorhodopsin (1BRX)

3352

-15177.9

Jmol ARC PDB

0.027

-14895.0

Jmol ARC PDB

0.060

-14939.6

Jmol ARC PDB

0.977

-15177.9

Jmol ARC PDB

11  

Bacteriorhodopsin (1C3W)

3619

-17386.1

Jmol ARC PDB

0.070

-16941.4

Jmol ARC PDB

0.116

-17094.3

Jmol ARC PDB

0.809

-17386.1

Jmol ARC PDB

12  

Bacteriorhodopsin (2AT9)

3557

-16150.8

Jmol ARC PDB

0.092

-14607.7

Jmol ARC PDB

0.177

-15010.5

Jmol ARC PDB

1.655

-16150.8

Jmol ARC PDB

13  

Barnase (1RNB)

2066

-16014.9

Jmol ARC PDB

0.096

-15273.7

Jmol ARC PDB

0.171

-15476.9

Jmol ARC PDB

1.077

-16014.9

Jmol ARC PDB

14  

Bovine lactoferrin (1SDX)

6079

-45739.6

Jmol ARC PDB

0.077

-43628.2

Jmol ARC PDB

0.142

-44039.2

Jmol ARC PDB

0.000

-45740.9

Jmol ARC PDB

15  

Calmodulin (2F3Y)

3599

-36926.3

Jmol ARC PDB

0.063

-35766.9

Jmol ARC PDB

0.132

-35982.0

Jmol ARC PDB

1.438

-36926.3

Jmol ARC PDB

16  

Carbonic anhydrase (1RZE)

4731

-34902.5

Jmol ARC PDB

0.070

-33617.1

Jmol ARC PDB

0.138

-33918.9

Jmol ARC PDB

1.119

-34902.5

Jmol ARC PDB

17  

Cardioactive peptide (1V46)(Model 1)

121

-483.6

Jmol ARC PDB

0.111

-417.8

Jmol ARC PDB

0.179

-429.8

Jmol ARC PDB

1.470

-483.6

Jmol ARC PDB

18  

Cardioactive peptide (1V46)(Model 10)

123

-472.9

Jmol ARC PDB

0.106

-419.6

Jmol ARC PDB

0.177

-431.7

Jmol ARC PDB

1.285

-472.9

Jmol ARC PDB

19  

Cardioactive peptide (1V46)(Model 2)

123

-481.5

Jmol ARC PDB

0.108

-415.0

Jmol ARC PDB

0.177

-427.5

Jmol ARC PDB

1.749

-481.5

Jmol ARC PDB

20  

Cardioactive peptide (1V46)(Model 3)

123

-495.0

Jmol ARC PDB

0.109

-413.4

Jmol ARC PDB

0.181

-421.9

Jmol ARC PDB

1.765

-495.0

Jmol ARC PDB

21  

Cardioactive peptide (1V46)(Model 4)

123

-471.9

Jmol ARC PDB

0.110

-412.2

Jmol ARC PDB

0.186

-421.5

Jmol ARC PDB

1.352

-471.9

Jmol ARC PDB

22  

Cardioactive peptide (1V46)(Model 5)

123

-471.0

Jmol ARC PDB

0.107

-413.0

Jmol ARC PDB

0.176

-421.0

Jmol ARC PDB

1.141

-471.0

Jmol ARC PDB

23  

Cardioactive peptide (1V46)(Model 6)

123

-479.2

Jmol ARC PDB

0.108

-418.2

Jmol ARC PDB

0.177

-426.0

Jmol ARC PDB

1.500

-479.2

Jmol ARC PDB

24  

Cardioactive peptide (1V46)(Model 7)

123

-481.4

Jmol ARC PDB

0.107

-412.0

Jmol ARC PDB

0.178

-420.6

Jmol ARC PDB

1.441

-481.4

Jmol ARC PDB

25  

Cardioactive peptide (1V46)(Model 8)

123

-481.6

Jmol ARC PDB

0.105

-417.2

Jmol ARC PDB

0.178

-425.2

Jmol ARC PDB

2.170

-481.6

Jmol ARC PDB

26  

Cardioactive peptide (1V46)(Model 9)

123

-482.0

Jmol ARC PDB

0.108

-412.2

Jmol ARC PDB

0.180

-420.9

Jmol ARC PDB

1.429

-482.0

Jmol ARC PDB

27  

Chymotrypsin (1AFQ)

3968

-27474.2

Jmol ARC PDB

0.055

-26790.6

Jmol ARC PDB

0.105

-26935.5

Jmol ARC PDB

0.972

-27474.2

Jmol ARC PDB

28  

Chymotrypsin (8GCH)

4575

-41912.3

Jmol ARC PDB

0.077

-40426.6

Jmol ARC PDB

0.156

-40746.5

Jmol ARC PDB

1.241

-41912.3

Jmol ARC PDB

29  

Cobalamin (2V3N)

7122

-44972.7

Jmol ARC PDB

0.452

-44220.8

Jmol ARC PDB

0.425

-44376.2

Jmol ARC PDB

0.651

-44972.7

Jmol ARC PDB

30  

Coiled Coil (2V66)

7745

-51065.0

Jmol ARC PDB

0.108

-48101.7

Jmol ARC PDB

0.150

-48456.8

Jmol ARC PDB

1.264

-51065.0

Jmol ARC PDB

31  

Collagen-like peptide (1A3J)

371

-3598.6

Jmol ARC PDB

0.059

-3455.3

Jmol ARC PDB

0.132

-3480.6

Jmol ARC PDB

1.094

-3598.6

Jmol ARC PDB

32  

Collagenase (1NQJ)

4537

-44750.1

Jmol ARC PDB

0.071

-42935.6

Jmol ARC PDB

0.142

-43257.7

Jmol ARC PDB

1.368

-44750.1

Jmol ARC PDB

33  

Crambin (1CBN)

641

-3576.1

Jmol ARC PDB

0.052

-3497.2

Jmol ARC PDB

0.087

-3511.1

Jmol ARC PDB

0.831

-3576.1

Jmol ARC PDB

34  

Crambin (1EJG)

637

-3446.9

Jmol ARC PDB

0.058

-3362.8

Jmol ARC PDB

0.092

-3374.8

Jmol ARC PDB

0.788

-3446.9

Jmol ARC PDB

35  

Crystallin (1AMM)

4020

-39580.9

Jmol ARC PDB

0.069

-38264.4

Jmol ARC PDB

0.140

-38527.5

Jmol ARC PDB

1.088

-39580.9

Jmol ARC PDB

36  

Cytochrome-C (1CPQ)

2245

-18029.3

Jmol ARC PDB

0.064

-17494.3

Jmol ARC PDB

0.125

-17624.5

Jmol ARC PDB

1.006

-18029.3

Jmol ARC PDB

37  

Cytochrome-P450 (1DT6)

7308

-36171.6

Jmol ARC PDB

0.094

-33268.2

Jmol ARC PDB

0.160

-33876.7

Jmol ARC PDB

1.691

-36171.6

Jmol ARC PDB

38  

DMSO Reductase (1DMS)

12839

-86236.9

Jmol ARC PDB

0.058

-83778.1

Jmol ARC PDB

0.111

-84334.2

Jmol ARC PDB

0.000

-86239.1

Jmol ARC PDB

39  

Flavodoxin (1RCF)

3550

-34890.3

Jmol ARC PDB

0.068

-33652.9

Jmol ARC PDB

0.138

-33869.0

Jmol ARC PDB

1.308

-34890.3

Jmol ARC PDB

40  

Green fluorescent protein (1EMA)

3783

-24716.3

Jmol ARC PDB

0.071

-23844.5

Jmol ARC PDB

0.132

-24068.6

Jmol ARC PDB

0.974

-24716.3

Jmol ARC PDB

41  

Green fluorescent protein (1GFL)

8116

-57853.0

Jmol ARC PDB

0.068

-55082.3

Jmol ARC PDB

0.139

-55648.6

Jmol ARC PDB

1.312

-57853.0

Jmol ARC PDB

42  

Hen egg white lysozyme (193L)

2388

-18734.2

Jmol ARC PDB

0.061

-18154.2

Jmol ARC PDB

0.121

-18246.4

Jmol ARC PDB

1.170

-18734.2

Jmol ARC PDB

43  

Hen egg white lysozyme (1IEE)

2590

-23912.8

Jmol ARC PDB

0.069

-23061.4

Jmol ARC PDB

0.133

-23191.1

Jmol ARC PDB

1.226

-23912.8

Jmol ARC PDB

44  

Hexokinase with glucose (2E2O)

5717

-48681.0

Jmol ARC PDB

0.060

-47289.3

Jmol ARC PDB

0.122

-47535.7

Jmol ARC PDB

1.121

-48681.0

Jmol ARC PDB

45  

Human Cathepsin G (1T32)

4507

-35572.4

Jmol ARC PDB

0.078

-33923.0

Jmol ARC PDB

0.148

-34241.1

Jmol ARC PDB

1.390

-35572.4

Jmol ARC PDB

46  

Human MTH1 (3ZR0)

5616

-40392.6

Jmol ARC PDB

0.068

-39044.4

Jmol ARC PDB

0.126

-39328.7

Jmol ARC PDB

1.297

-40392.6

Jmol ARC PDB

47  

Hydrophobin HFBII (2B97)

2728

-26458.7

Jmol ARC PDB

0.064

-25651.1

Jmol ARC PDB

0.123

-25772.9

Jmol ARC PDB

1.121

-26458.7

Jmol ARC PDB

48  

Importin (1QGK)

14566

-79946.7

Jmol ARC PDB

0.067

-77022.8

Jmol ARC PDB

0.125

-77672.3

Jmol ARC PDB

0.000

-81302.0

Jmol ARC PDB

49  

Kemp elimination (KE07)

3990

-20541.6

Jmol ARC PDB

0.055

-19998.3

Jmol ARC PDB

0.101

-20122.8

Jmol ARC PDB

1.007

-20541.6

Jmol ARC PDB

50  

Metalloprotein (1J3F)

3333

-30697.5

Jmol ARC PDB

0.064

-29846.0

Jmol ARC PDB

0.129

-30031.7

Jmol ARC PDB

0.000

-30697.5

Jmol ARC PDB

51  

Mouse sulfotransferase sult1d1 (2ZPT)

6211

-54657.6

Jmol ARC PDB

0.060

-53246.2

Jmol ARC PDB

0.122

-53534.6

Jmol ARC PDB

0.920

-54657.6

Jmol ARC PDB

52  

Outer surface protein (2G8C)

4934

-48825.3

Jmol ARC PDB

0.059

-47319.1

Jmol ARC PDB

0.118

-47534.1

Jmol ARC PDB

1.398

-48825.3

Jmol ARC PDB

53  

Oxalate decarboxylase (1UW8)

7135

-57087.0

Jmol ARC PDB

0.058

-55466.1

Jmol ARC PDB

0.118

-55711.2

Jmol ARC PDB

0.000

-57086.3

Jmol ARC PDB

54  

Oxy-Hemoglobin (1GZX)

9687

-57429.9

Jmol ARC PDB

0.137

-53150.3

Jmol ARC PDB

0.161

-55463.1

Jmol ARC PDB

0.000

-57429.5

Jmol ARC PDB

55  

Pancreatic trypsin inhibitor (1G6X)

1455

-16576.1

Jmol ARC PDB

0.061

-16314.4

Jmol ARC PDB

0.118

-16356.8

Jmol ARC PDB

0.801

-16576.1

Jmol ARC PDB

56  

Papain (1PE6)

3917

-29420.7

Jmol ARC PDB

0.077

-28087.1

Jmol ARC PDB

0.146

-28373.9

Jmol ARC PDB

1.288

-29420.7

Jmol ARC PDB

57  

Papain (9PAP)

3996

-31011.8

Jmol ARC PDB

0.083

-29651.8

Jmol ARC PDB

0.153

-29971.9

Jmol ARC PDB

1.235

-31011.8

Jmol ARC PDB

58  

Pheromone binding protein (1DQE)

2449

-17930.2

Jmol ARC PDB

0.076

-17310.0

Jmol ARC PDB

0.134

-17451.6

Jmol ARC PDB

1.064

-17930.2

Jmol ARC PDB

59  

Potassium channel (1JVM)

5749

-26733.3

Jmol ARC PDB

0.078

-25298.1

Jmol ARC PDB

0.142

-25700.7

Jmol ARC PDB

1.117

-26733.3

Jmol ARC PDB

60  

QacR-Diamidine complexes (1RKW)

12783

-75367.2

Jmol ARC PDB

0.077

-71454.3

Jmol ARC PDB

0.147

-72387.4

Jmol ARC PDB

0.000

-75364.1

Jmol ARC PDB

61  

QacR-Diamidine complexes (1RPW)

6326

-35114.1

Jmol ARC PDB

0.077

-33275.2

Jmol ARC PDB

0.143

-33706.5

Jmol ARC PDB

1.365

-35114.1

Jmol ARC PDB

62  

Ranasmurfin (2VH3)

4080

-31828.3

Jmol ARC PDB

0.060

-30927.7

Jmol ARC PDB

0.118

-31083.4

Jmol ARC PDB

1.175

-31828.3

Jmol ARC PDB

63  

Rho (1A62)

2328

-17863.7

Jmol ARC PDB

0.066

-17286.5

Jmol ARC PDB

0.126

-17396.2

Jmol ARC PDB

0.937

-17863.7

Jmol ARC PDB

64  

Ricin A plus B (2AAI)

8904

-54676.0

Jmol ARC PDB

0.091

-51614.1

Jmol ARC PDB

0.161

-52395.4

Jmol ARC PDB

0.000

-54661.6

Jmol ARC PDB

65  

Silk (Poly-(Gly-Ala))

136

-908.2

Jmol ARC PDB

0.004

-904.0

Jmol ARC PDB

0.019

-901.6

Jmol ARC PDB

0.022

-908.2

Jmol ARC PDB

66  

Spectrin (2SPC)

3890

-29047.2

Jmol ARC PDB

0.087

-27785.8

Jmol ARC PDB

0.161

-28116.3

Jmol ARC PDB

1.203

-29047.2

Jmol ARC PDB

67  

Stage V sporulation protein T (2W1R)

2050

-16681.8

Jmol ARC PDB

0.056

-16166.6

Jmol ARC PDB

0.113

-16252.6

Jmol ARC PDB

1.144

-16681.8

Jmol ARC PDB

68  

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

1822

-14865.8

Jmol ARC PDB

0.082

-14266.2

Jmol ARC PDB

0.149

-14389.1

Jmol ARC PDB

1.235

-14865.8

Jmol ARC PDB

69  

Thermal Hysteresis Protein Isoform YL-1 (1EZG)

2064

-13834.1

Jmol ARC PDB

0.058

-13455.8

Jmol ARC PDB

0.111

-13524.7

Jmol ARC PDB

1.113

-13834.1

Jmol ARC PDB

70  

Triose Phosphate Isomerase (1WYI)

8876

-69719.9

Jmol ARC PDB

0.078

-66470.9

Jmol ARC PDB

0.156

-67225.9

Jmol ARC PDB

0.000

-69719.5

Jmol ARC PDB

71  

Triose Phosphate Isomerase (2YPI)

7666

-42947.0

Jmol ARC PDB

0.120

-39401.4

Jmol ARC PDB

0.216

-40652.2

Jmol ARC PDB

1.284

-42947.0

Jmol ARC PDB

72  

Turkey egg white lysozyme (135L)

2283

-17184.6

Jmol ARC PDB

0.070

-16560.4

Jmol ARC PDB

0.132

-16683.1

Jmol ARC PDB

1.087

-17184.6

Jmol ARC PDB

73  

Yeast Chorismate Mutase (3CSM)

4239

-21923.2

Jmol ARC PDB

0.075

-20958.0

Jmol ARC PDB

0.141

-21250.1

Jmol ARC PDB

1.114

-21923.2

Jmol ARC PDB

74  

Zinc Finger (2J7J)

1765

-14690.5

Jmol ARC PDB

0.055

-14312.9

Jmol ARC PDB

0.112

-14379.8

Jmol ARC PDB

0.983

-14690.5

Jmol ARC PDB

75  

Zinc Finger (3ZNF)

494

-2136.8

Jmol ARC PDB

0.079

-2001.3

Jmol ARC PDB

0.139

-2036.0

Jmol ARC PDB

0.952

-2136.8

Jmol ARC PDB

76  

Zinc endoprotease (1C7K)

2279

-18670.8

Jmol ARC PDB

0.063

-18101.9

Jmol ARC PDB

0.119

-18207.8

Jmol ARC PDB

1.038

-18670.8

Jmol ARC PDB

77  

Zinc-bundle (1EF4)

890

-4604.5

Jmol ARC PDB

0.070

-4296.6

Jmol ARC PDB

0.134

-4358.4

Jmol ARC PDB

1.605

-4604.5

Jmol ARC PDB

Average RMS Error:

0.081

0.143

0.944