Time stamp: Tue Mar 16 11:31:50 2021 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

-58532.2

Jmol ARC PDB

0.076

-61342.6

Jmol ARC PDB

0.147

-61897.6

Jmol ARC PDB

1.339

-64366.7

Jmol ARC PDB

2  

3CLpro inhibitor (4MDS)

6057

-56170.2

Jmol ARC PDB

0.066

-57867.2

Jmol ARC PDB

0.121

-58226.6

Jmol ARC PDB

1.303

-60067.4

Jmol ARC PDB

3  

5ULI

6178

-40088.0

Jmol ARC PDB

0.105

-41839.9

Jmol ARC PDB

0.135

-42136.7

Jmol ARC PDB

1.442

-43490.3

Jmol ARC PDB

4  

Acyltransferase (1LXA)

3946

-19613.1

Jmol ARC PDB

0.079

-21428.8

Jmol ARC PDB

0.137

-21687.4

Jmol ARC PDB

1.418

-22528.9

Jmol ARC PDB

5  

Alpha Tropomyosin (2B9C)

5481

-45103.2

Jmol ARC PDB

0.101

-50934.6

Jmol ARC PDB

0.171

-51503.3

Jmol ARC PDB

2.008

-54191.4

Jmol ARC PDB

6  

Aromatase (3EQM)

7637

-39803.8

Jmol ARC PDB

0.053

-41893.1

Jmol ARC PDB

0.102

-42187.4

Jmol ARC PDB

1.798

-44057.3

Jmol ARC PDB

7  

Azurin ISO-2 (1CUO)

2146

-16123.0

Jmol ARC PDB

0.053

-16725.9

Jmol ARC PDB

0.104

-16821.5

Jmol ARC PDB

1.269

-17364.0

Jmol ARC PDB

8  

Bacteriochlorophyll (4BCL)

6735

-35884.6

Jmol ARC PDB

0.088

-40569.8

Jmol ARC PDB

0.144

-41047.5

Jmol ARC PDB

1.352

-42517.0

Jmol ARC PDB

9  

Bacteriorhodopsin (1AP9)

3579

-17422.1

Jmol ARC PDB

0.058

-18330.1

Jmol ARC PDB

0.117

-18521.8

Jmol ARC PDB

1.634

-19426.2

Jmol ARC PDB

10  

Bacteriorhodopsin (1AT9)

3667

-16234.2

Jmol ARC PDB

0.067

-17371.4

Jmol ARC PDB

0.128

-17589.3

Jmol ARC PDB

1.571

-18688.8

Jmol ARC PDB

11  

Bacteriorhodopsin (1BRX)

3352

-16559.9

Jmol ARC PDB

0.033

-16802.3

Jmol ARC PDB

0.064

-16853.1

Jmol ARC PDB

0.928

-17155.5

Jmol ARC PDB

12  

Bacteriorhodopsin (1C3W)

3619

-18192.9

Jmol ARC PDB

0.059

-19218.0

Jmol ARC PDB

0.103

-19347.3

Jmol ARC PDB

0.880

-19805.4

Jmol ARC PDB

13  

Bacteriorhodopsin (2AT9)

3557

-15299.0

Jmol ARC PDB

0.079

-16678.9

Jmol ARC PDB

0.157

-17022.0

Jmol ARC PDB

1.899

-18293.3

Jmol ARC PDB

14  

Barnase (1RNB)

2066

-15678.5

Jmol ARC PDB

0.094

-17029.9

Jmol ARC PDB

0.164

-17231.1

Jmol ARC PDB

1.403

-17927.3

Jmol ARC PDB

15  

Bovine lactoferrin (1SDX)

6079

-46371.8

Jmol ARC PDB

0.066

-48446.6

Jmol ARC PDB

0.126

-48825.0

Jmol ARC PDB

1.740

-50825.3

Jmol ARC PDB

16  

Calmodulin (2F3Y)

3599

-39500.8

Jmol ARC PDB

0.066

-40505.2

Jmol ARC PDB

0.135

-40798.9

Jmol ARC PDB

1.434

-42062.6

Jmol ARC PDB

17  

Carbonic anhydrase (1RZE)

4731

-35640.4

Jmol ARC PDB

0.066

-37668.6

Jmol ARC PDB

0.127

-37975.6

Jmol ARC PDB

1.238

-39254.6

Jmol ARC PDB

18  

Cardioactive peptide (1V46)(Model 1)

121

-375.8

Jmol ARC PDB

0.089

-434.4

Jmol ARC PDB

0.163

-447.6

Jmol ARC PDB

2.275

-532.1

Jmol ARC PDB

19  

Cardioactive peptide (1V46)(Model 10)

123

-373.7

Jmol ARC PDB

0.084

-439.1

Jmol ARC PDB

0.146

-449.2

Jmol ARC PDB

1.138

-493.5

Jmol ARC PDB

20  

Cardioactive peptide (1V46)(Model 2)

123

-333.0

Jmol ARC PDB

0.085

-435.7

Jmol ARC PDB

0.149

-446.3

Jmol ARC PDB

0.863

-480.6

Jmol ARC PDB

21  

Cardioactive peptide (1V46)(Model 3)

123

-369.4

Jmol ARC PDB

0.088

-433.2

Jmol ARC PDB

0.152

-444.6

Jmol ARC PDB

1.162

-492.6

Jmol ARC PDB

22  

Cardioactive peptide (1V46)(Model 4)

123

-366.4

Jmol ARC PDB

0.086

-433.3

Jmol ARC PDB

0.154

-444.7

Jmol ARC PDB

1.103

-489.0

Jmol ARC PDB

23  

Cardioactive peptide (1V46)(Model 5)

123

-367.5

Jmol ARC PDB

0.086

-433.4

Jmol ARC PDB

0.155

-445.3

Jmol ARC PDB

1.139

-494.1

Jmol ARC PDB

24  

Cardioactive peptide (1V46)(Model 6)

123

-371.9

Jmol ARC PDB

0.086

-437.5

Jmol ARC PDB

0.141

-447.5

Jmol ARC PDB

1.049

-493.0

Jmol ARC PDB

25  

Cardioactive peptide (1V46)(Model 7)

123

-366.8

Jmol ARC PDB

0.085

-432.2

Jmol ARC PDB

0.150

-443.5

Jmol ARC PDB

1.069

-491.9

Jmol ARC PDB

26  

Cardioactive peptide (1V46)(Model 8)

123

-373.2

Jmol ARC PDB

0.084

-437.5

Jmol ARC PDB

0.151

-448.4

Jmol ARC PDB

1.774

-496.7

Jmol ARC PDB

27  

Cardioactive peptide (1V46)(Model 9)

123

-369.3

Jmol ARC PDB

0.086

-430.8

Jmol ARC PDB

0.152

-442.6

Jmol ARC PDB

1.465

-493.5

Jmol ARC PDB

28  

Chymotrypsin (1AFQ)

3968

-28969.0

Jmol ARC PDB

0.051

-29898.0

Jmol ARC PDB

0.098

-30056.2

Jmol ARC PDB

1.130

-30783.2

Jmol ARC PDB

29  

Chymotrypsin (8GCH)

4575

-43617.6

Jmol ARC PDB

0.083

-45776.4

Jmol ARC PDB

0.152

-46175.6

Jmol ARC PDB

1.195

-47484.9

Jmol ARC PDB

30  

Cobalamin (2V3N)

7122

-46574.5

Jmol ARC PDB

0.013

-50541.3

Jmol ARC PDB

0.027

-50554.6

Jmol ARC PDB

0.694

-50751.1

Jmol ARC PDB

31  

Coiled Coil (2V66)

7745

-50655.2

Jmol ARC PDB

0.067

-53963.6

Jmol ARC PDB

0.126

-54431.4

Jmol ARC PDB

1.372

-56343.3

Jmol ARC PDB

32  

Collagen-like peptide (1A3J)

371

-3801.8

Jmol ARC PDB

0.061

-3900.1

Jmol ARC PDB

0.133

-3932.6

Jmol ARC PDB

0.993

-4059.3

Jmol ARC PDB

33  

Collagenase (1NQJ)

4537

-46530.0

Jmol ARC PDB

0.075

-48324.9

Jmol ARC PDB

0.143

-48705.8

Jmol ARC PDB

1.161

-50311.5

Jmol ARC PDB

34  

Crambin (1CBN)

641

-3585.2

Jmol ARC PDB

0.043

-3747.8

Jmol ARC PDB

0.077

-3761.5

Jmol ARC PDB

0.559

-3814.6

Jmol ARC PDB

35  

Crambin (1EJG)

637

-3411.1

Jmol ARC PDB

0.050

-3608.2

Jmol ARC PDB

0.082

-3622.3

Jmol ARC PDB

0.677

-3686.5

Jmol ARC PDB

36  

Crystallin (1AMM)

4020

-41968.5

Jmol ARC PDB

0.074

-43661.9

Jmol ARC PDB

0.142

-44007.9

Jmol ARC PDB

1.061

-45305.6

Jmol ARC PDB

37  

Cytochrome-C (1CPQ)

2245

-18801.8

Jmol ARC PDB

0.058

-19546.0

Jmol ARC PDB

0.118

-19677.9

Jmol ARC PDB

1.162

-20254.4

Jmol ARC PDB

38  

Cytochrome-P450 (1DT6)

7308

-35025.3

Jmol ARC PDB

0.070

-37977.1

Jmol ARC PDB

0.134

-38467.4

Jmol ARC PDB

1.653

-40551.8

Jmol ARC PDB

39  

DMSO Reductase (1DMS)

12839

-89946.2

Jmol ARC PDB

0.054

-93452.8

Jmol ARC PDB

0.103

-94004.1

Jmol ARC PDB

1.247

-96541.6

Jmol ARC PDB

40  

Flavodoxin (1RCF)

3550

-36154.9

Jmol ARC PDB

0.070

-37778.7

Jmol ARC PDB

0.139

-38059.3

Jmol ARC PDB

1.323

-39394.3

Jmol ARC PDB

41  

Green fluorescent protein (1EMA)

3783

-25262.7

Jmol ARC PDB

0.062

-26564.5

Jmol ARC PDB

0.115

-26756.6

Jmol ARC PDB

1.072

-27545.8

Jmol ARC PDB

42  

Green fluorescent protein (1GFL)

8112

-59375.3

Jmol ARC PDB

0.064

-62060.9

Jmol ARC PDB

0.129

-62542.7

Jmol ARC PDB

1.160

-64763.0

Jmol ARC PDB

43  

Hen egg white lysozyme (193L)

2388

-19857.9

Jmol ARC PDB

0.058

-20425.1

Jmol ARC PDB

0.113

-20550.5

Jmol ARC PDB

1.199

-21222.2

Jmol ARC PDB

44  

Hen egg white lysozyme (1IEE)

2590

-25194.4

Jmol ARC PDB

0.068

-26117.7

Jmol ARC PDB

0.133

-26306.7

Jmol ARC PDB

1.157

-27096.8

Jmol ARC PDB

45  

Hexokinase with glucose (2E2O)

5717

-52249.6

Jmol ARC PDB

0.059

-53590.3

Jmol ARC PDB

0.113

-53901.0

Jmol ARC PDB

1.304

-55365.8

Jmol ARC PDB

46  

Human Cathepsin G (1T32)

4507

-36659.9

Jmol ARC PDB

0.074

-38608.1

Jmol ARC PDB

0.141

-38949.3

Jmol ARC PDB

1.415

-40395.9

Jmol ARC PDB

47  

Human MTH1 (3ZR0)

5616

-41028.6

Jmol ARC PDB

0.066

-43534.5

Jmol ARC PDB

0.119

-43829.9

Jmol ARC PDB

1.100

-44955.3

Jmol ARC PDB

48  

Hydrophobin HFBII (2B97)

2728

-28055.3

Jmol ARC PDB

0.073

-29235.8

Jmol ARC PDB

0.134

-29432.1

Jmol ARC PDB

1.039

-30193.7

Jmol ARC PDB

49  

Importin (1QGK)

14566

-81814.8

Jmol ARC PDB

0.057

-85836.1

Jmol ARC PDB

0.112

-86521.7

Jmol ARC PDB

0.933

-89020.9

Jmol ARC PDB

50  

Kemp elimination (KE07)

3990

-21086.0

Jmol ARC PDB

0.047

-22137.4

Jmol ARC PDB

0.088

-22249.0

Jmol ARC PDB

1.189

-22785.3

Jmol ARC PDB

51  

Metalloprotein (1J3F)

3333

-33013.2

Jmol ARC PDB

0.084

-33976.2

Jmol ARC PDB

0.136

-34277.6

Jmol ARC PDB

1.198

-35163.4

Jmol ARC PDB

52  

Mouse sulfotransferase sult1d1 (2ZPT)

6211

-58340.2

Jmol ARC PDB

0.060

-60360.1

Jmol ARC PDB

0.112

-60683.8

Jmol ARC PDB

1.003

-62074.2

Jmol ARC PDB

53  

Outer surface protein (2G8C)

4934

-51710.4

Jmol ARC PDB

0.063

-53237.2

Jmol ARC PDB

0.120

-53546.7

Jmol ARC PDB

1.200

-54808.0

Jmol ARC PDB

54  

Oxalate decarboxylase (1UW8)

7135

-59994.7

Jmol ARC PDB

0.062

-62211.6

Jmol ARC PDB

0.115

-62586.4

Jmol ARC PDB

1.244

-64027.7

Jmol ARC PDB

55  

Oxy-Hemoglobin (1GZX)

9687

-54998.0

Jmol ARC PDB

0.088

-61476.1

Jmol ARC PDB

0.157

-62360.4

Jmol ARC PDB

1.647

-65013.5

Jmol ARC PDB

56  

Pancreatic trypsin inhibitor (1G6X)

1455

-17891.9

Jmol ARC PDB

0.072

-18431.4

Jmol ARC PDB

0.133

-18530.2

Jmol ARC PDB

0.842

-18826.8

Jmol ARC PDB

57  

Papain (1PE6)

3917

-30028.6

Jmol ARC PDB

0.073

-31580.6

Jmol ARC PDB

0.135

-31864.4

Jmol ARC PDB

1.366

-33182.5

Jmol ARC PDB

58  

Papain (9PAP)

3996

-30943.5

Jmol ARC PDB

0.081

-33336.4

Jmol ARC PDB

0.147

-33658.0

Jmol ARC PDB

1.324

-35006.4

Jmol ARC PDB

59  

Pheromone binding protein (1DQE)

2448

-18259.6

Jmol ARC PDB

0.072

-19360.8

Jmol ARC PDB

0.128

-19513.8

Jmol ARC PDB

1.051

-20053.1

Jmol ARC PDB

60  

Potassium channel (1JVM)

5749

-26919.7

Jmol ARC PDB

0.066

-28653.2

Jmol ARC PDB

0.126

-28992.7

Jmol ARC PDB

1.438

-30156.3

Jmol ARC PDB

61  

QacR-Diamidine complexes (1RKW)

12783

-74470.9

Jmol ARC PDB

0.066

-79121.7

Jmol ARC PDB

0.128

-79938.5

Jmol ARC PDB

1.530

-83334.0

Jmol ARC PDB

62  

QacR-Diamidine complexes (1RPW)

6326

-34576.2

Jmol ARC PDB

0.065

-36907.1

Jmol ARC PDB

0.122

-37247.2

Jmol ARC PDB

1.752

-39003.3

Jmol ARC PDB

63  

Ranasmurfin (2VH3)

4080

-33135.7

Jmol ARC PDB

0.057

-34435.7

Jmol ARC PDB

0.111

-34632.6

Jmol ARC PDB

1.179

-35569.3

Jmol ARC PDB

64  

Rho (1A62)

2328

-18802.7

Jmol ARC PDB

0.061

-19453.5

Jmol ARC PDB

0.112

-19566.1

Jmol ARC PDB

1.252

-20186.7

Jmol ARC PDB

65  

Ricin A plus B (2AAI)

8904

-51933.6

Jmol ARC PDB

0.085

-57105.4

Jmol ARC PDB

0.153

-57889.5

Jmol ARC PDB

1.650

-60609.2

Jmol ARC PDB

66  

Silk (Poly-(Gly-Ala))

544

-3762.9

Jmol ARC PDB

0.000

-3762.9

Jmol ARC PDB

0.000

-3762.9

Jmol ARC PDB

0.000

-3762.9

Jmol ARC PDB

67  

Spectrin (2SPC)

3890

-29087.7

Jmol ARC PDB

0.081

-30908.4

Jmol ARC PDB

0.148

-31230.3

Jmol ARC PDB

1.132

-32313.2

Jmol ARC PDB

68  

Stage V sporulation protein T (2W1R)

2050

-17477.8

Jmol ARC PDB

0.055

-17948.1

Jmol ARC PDB

0.109

-18045.9

Jmol ARC PDB

1.073

-18527.8

Jmol ARC PDB

69  

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

1822

-14888.8

Jmol ARC PDB

0.083

-16106.6

Jmol ARC PDB

0.157

-16277.9

Jmol ARC PDB

1.257

-16872.8

Jmol ARC PDB

70  

Thermal Hysteresis Protein Isoform YL-1 (1EZG)

2064

-13679.9

Jmol ARC PDB

0.050

-14220.6

Jmol ARC PDB

0.090

-14278.8

Jmol ARC PDB

1.351

-14702.4

Jmol ARC PDB

71  

Triose Phosphate Isomerase (1WYI)

8876

-72474.0

Jmol ARC PDB

0.070

-75178.0

Jmol ARC PDB

0.138

-75860.7

Jmol ARC PDB

1.281

-78731.4

Jmol ARC PDB

72  

Triose Phosphate Isomerase (2YPI)

7665

-35423.9

Jmol ARC PDB

0.113

-43965.1

Jmol ARC PDB

0.199

-45050.7

Jmol ARC PDB

1.719

-47776.9

Jmol ARC PDB

73  

Turkey egg white lysozyme (135L)

2283

-17742.9

Jmol ARC PDB

0.064

-18593.4

Jmol ARC PDB

0.121

-18723.8

Jmol ARC PDB

1.300

-19405.7

Jmol ARC PDB

74  

Yeast Chorismate Mutase (3CSM)

4239

-21658.9

Jmol ARC PDB

0.066

-23070.6

Jmol ARC PDB

0.127

-23339.8

Jmol ARC PDB

1.337

-24174.3

Jmol ARC PDB

75  

Zinc Finger (2J7J)

1765

-15584.3

Jmol ARC PDB

0.054

-16056.5

Jmol ARC PDB

0.109

-16147.1

Jmol ARC PDB

1.407

-16593.2

Jmol ARC PDB

76  

Zinc Finger (3ZNF)

494

-1884.5

Jmol ARC PDB

0.067

-2182.3

Jmol ARC PDB

0.110

-2205.5

Jmol ARC PDB

1.546

-2322.1

Jmol ARC PDB

77  

Zinc endoprotease (1C7K)

2279

-19287.3

Jmol ARC PDB

0.063

-20035.0

Jmol ARC PDB

0.122

-20177.4

Jmol ARC PDB

1.114

-20798.3

Jmol ARC PDB

78  

Zinc-bundle (1EF4)

890

-4471.7

Jmol ARC PDB

0.057

-4692.2

Jmol ARC PDB

0.109

-4729.5

Jmol ARC PDB

1.338

-4925.5

Jmol ARC PDB

Average RMS Error:

0.068

0.126

1.125