FMODB

FMODB: The database of quantum mechanical data based on the FMO method

Last updated: 2025-04-23

All entries: 37539

Number of unique PDB entries: 7791

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FMODB ID: 8JVJY

Calculation Name: 3SFC-A-Xray85

Preferred Name: Renin

Target Type: SINGLE PROTEIN

Ligand Name: [7-benzyl-2-(5-fluoro-2-methylphenoxy)-1-phenyl-1h-pyrrolo[2,3-c]pyridin-3-yl](piperazin-1-yl)methanone

ligand 3-letter code: S53

PDB ID: 3SFC

Chain ID: A

ChEMBL ID: CHEMBL286

UniProt ID: P00797

Base Structure: X-ray

Registration Date: 2019-08-29

Reference:

DOI:

Apendix: None


IFIE MAP

IFIE Diagram


Modeling method
Optimization MOE:Amber10:EHT
Restraint OptH
Protonation MOE:Protonate 3D (modified ligand charge)
Complement MOE:Homology Modeling
Water No
Procedure Manual calculation
FMO calculation
FMO method FMO2-MP2/6-31G(d)
Fragmentation Auto
Number of fragment 331
LigandResidueName S53
LigandFragmentNumber 331
LigandCharge S53=1
Software MIZUHO/ABINIT-MP 3.0
Total energy (hartree)
FMO2-HF: Electronic energy -5255638.509924
FMO2-HF: Nuclear repulsion 5124650.813846
FMO2-HF: Total energy -130987.696078
FMO2-MP2: Total energy -131367.103579


3D Structure
Snapshot
 
Ligand structure

S53

ligand structure
Ligand Interaction
ligand interaction
Ligand binding energy
IFIE [kcal/mol] PIEDA [kcal/mol] Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level. ESElectro static interaction energy. EXExchange-repulsion energy. CT+mixCharge transfer and mixing terms energy. DI(MP2)Dispersion energy. q(I=>J)Charge transfer value from I to J fragments.
-365.644-316.79776.944-39.019-86.7730.240


Interactive mode: IFIE and PIEDA for fragment #331(A:330:S53 )


Summations of interaction energy for fragment #331(A:330:S53 )
IFIE [kcal/mol] PIEDA [kcal/mol] Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level. ESElectro static interaction energy. EXExchange-repulsion energy. CT+mixCharge transfer and mixing terms energy. DI(MP2)Dispersion energy. q(I=>J)Charge transfer value from I to J fragments.
-365.644-316.79776.944-39.019-86.773-0.24
Interaction energy analysis for fragmet #331(A:330:S53 )
Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE
Single fragment Multi fragments
Fragment list
Charge [e] FCHARGE : 1 / q_Mulliken : 0.760 / q_NPA : 0.885
Distance from base fragment(s) [Å]
Dist
Interaction energy by IFIE and PIEDA
[kcal/mol]
| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >
Fragment charge [e]
FCHARGE q_Mulliken
q_NPA q(I=>J)
Residue
Res #    RES   
Sort
Graph Options
X Axis Label
Y Axis Max Y Axis Min
Display   
frag_NumFragment number. ChainChain species. Res #Residue number. RES3-letter code of amino acid residue, ligand and solvent molecule. FCHARGEFormal charge [e]. q_MullikenFragment charge evaluated by Mulliken charge [e]. q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e]. DISTDistance from Ligand [Å]. TotalIFIE at MP2 level [kcal/mol]. ESElectro static interaction energy by PIEDA [kcal/mol]. EXExchange-repulsion energy by PIEDA [kcal/mol]. CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol]. DI(MP2)Dispersion energy by PIEDA [kcal/mol]. q(I=>J)Charge transfer value from I to J fragmens [e].
1A2SER 10.7450.85919.34714.66614.6660.0000.0000.0000.000
2A3SER 00.0440.02517.976-0.414-0.4140.0000.0000.0000.000
3A4VAL 00.0200.01513.0570.5310.5310.0000.0000.0000.000
4A5ILE 00.0240.00815.174-0.700-0.7000.0000.0000.0000.000
5A6LEU 0-0.055-0.02210.430-0.687-0.6870.0000.0000.0000.000
6A7THR 00.0040.00610.8541.7271.7270.0000.0000.0000.000
7A8ASN 0-0.041-0.0259.700-2.864-2.8640.0000.0000.0000.000
8A9TYR 00.0540.0225.4682.0972.0970.0000.0000.0000.000
9A10MET 00.006-0.0156.970-1.770-1.7700.0000.0000.0000.000
10A11ASP -1-0.769-0.8729.061-19.939-19.9390.0000.0000.0000.000
11A12THR 0-0.117-0.0654.328-2.366-2.0740.000-0.023-0.2690.000
12A13GLN 0-0.018-0.0022.004-7.733-6.7133.154-0.987-3.186-0.008
13A14TYR 00.0200.0164.6772.9103.081-0.001-0.028-0.1420.000
14A15TYR 0-0.052-0.0516.757-2.343-2.3430.0000.0000.0000.000
15A16GLY 00.0630.0289.3961.8911.8910.0000.0000.0000.000
16A17GLU -1-0.986-0.97911.651-16.889-16.8890.0000.0000.0000.000
17A18ILE 0-0.045-0.01811.5540.1320.1320.0000.0000.0000.000
18A19GLY 00.0000.00414.8770.3090.3090.0000.0000.0000.000
19A20ILE 0-0.023-0.02213.161-0.218-0.2180.0000.0000.0000.000
20A21GLY 00.0620.03317.8970.3620.3620.0000.0000.0000.000
21A22THR 0-0.090-0.02621.2940.1080.1080.0000.0000.0000.000
22A23PRO 00.019-0.01024.9610.3270.3270.0000.0000.0000.000
23A24PRO 0-0.003-0.00720.944-0.223-0.2230.0000.0000.0000.000
24A25GLN 00.0120.01918.848-0.128-0.1280.0000.0000.0000.000
25A26THR 0-0.008-0.01717.418-0.465-0.4650.0000.0000.0000.000
26A27PHE 00.0290.01412.3200.2230.2230.0000.0000.0000.000
27A28LYS 10.9390.97110.30717.91517.9150.0000.0000.0000.000
28A29VAL 0-0.027-0.0328.072-0.760-0.7600.0000.0000.0000.000
29A30VAL 00.0300.0292.798-0.9500.6010.981-0.654-1.8780.005
30A31PHE 00.007-0.0035.282-0.174-0.067-0.001-0.009-0.0970.000
31A32ASP -1-0.736-0.8502.049-135.464-128.42010.076-7.968-9.152-0.087
32A33THR 00.003-0.0094.460-1.022-0.8130.000-0.017-0.1910.000
33A34GLY 0-0.022-0.0062.7237.2747.8550.225-0.255-0.5510.000
34A35SER 0-0.080-0.0483.2935.7627.2590.056-0.471-1.083-0.003
35A36SER 00.0380.0104.9441.9111.952-0.001-0.005-0.0350.000
36A37ASN 0-0.010-0.0066.8472.4292.4290.0000.0000.0000.000
37A38VAL 00.0340.0276.531-2.797-2.7970.0000.0000.0000.000
38A39TRP 0-0.032-0.0203.4922.4043.1860.010-0.148-0.6430.001
39A40VAL 00.0440.0308.298-1.384-1.3840.0000.0000.0000.000
40A41PRO 00.0250.0159.8790.5650.5650.0000.0000.0000.000
41A42SER 00.003-0.02411.8110.8340.8340.0000.0000.0000.000
42A43SER 0-0.006-0.01815.213-0.090-0.0900.0000.0000.0000.000
43A44LYS 10.9470.96817.96412.92212.9220.0000.0000.0000.000
44A52CYS 0-0.053-0.00810.153-0.243-0.2430.0000.0000.0000.000
45A46SER 00.0140.02015.9750.4870.4870.0000.0000.0000.000
46A47ARG 10.8740.90616.70512.42412.4240.0000.0000.0000.000
47A48LEU 0-0.0040.00117.8300.1270.1270.0000.0000.0000.000
48A49TYR 0-0.082-0.06012.1810.0930.0930.0000.0000.0000.000
49A50THR 00.015-0.00911.386-0.342-0.3420.0000.0000.0000.000
50A51ALA 00.0590.0328.3720.1560.1560.0000.0000.0000.000
51A53VAL 0-0.058-0.02013.2780.8150.8150.0000.0000.0000.000
52A54TYR 0-0.058-0.03711.4160.7720.7720.0000.0000.0000.000
53A55HIS 00.0080.0156.1560.2870.2870.0000.0000.0000.000
54A56LYS 10.8370.92111.48016.08416.0840.0000.0000.0000.000
55A57LEU 0-0.050-0.03013.802-0.726-0.7260.0000.0000.0000.000
56A58PHE 0-0.037-0.01315.5690.4430.4430.0000.0000.0000.000
57A59ASP -1-0.798-0.88717.185-11.979-11.9790.0000.0000.0000.000
58A60ALA 0-0.009-0.00720.5200.0670.0670.0000.0000.0000.000
59A61SER 0-0.084-0.05421.6780.4310.4310.0000.0000.0000.000
60A62ASP -1-0.933-0.94923.607-10.523-10.5230.0000.0000.0000.000
61A63SER 0-0.064-0.05122.184-0.044-0.0440.0000.0000.0000.000
62A64SER 0-0.017-0.00524.5380.2040.2040.0000.0000.0000.000
63A65SER 0-0.094-0.06922.7440.3020.3020.0000.0000.0000.000
64A66TYR 0-0.0110.00118.9250.1800.1800.0000.0000.0000.000
65A67LYS 10.7800.87821.85811.74311.7430.0000.0000.0000.000
66A68HIS 0-0.0150.01019.871-0.195-0.1950.0000.0000.0000.000
67A69ASN 00.0070.00419.550-0.085-0.0850.0000.0000.0000.000
68A70GLY 00.001-0.00319.6840.4160.4160.0000.0000.0000.000
69A71THR 0-0.049-0.02318.2390.3700.3700.0000.0000.0000.000
70A72GLU -1-0.764-0.86814.161-18.092-18.0920.0000.0000.0000.000
71A73LEU 0-0.020-0.00610.091-0.428-0.4280.0000.0000.0000.000
72A74THR 0-0.038-0.0299.6700.2250.2250.0000.0000.0000.000
73A75LEU 0-0.046-0.0125.652-0.542-0.5420.0000.0000.0000.000
74A76ARG 10.8170.8836.17020.55520.5550.0000.0000.0000.000
75A77TYR 00.0300.0042.708-11.696-5.7512.731-1.898-6.778-0.008
76A78SER 00.018-0.0092.454-3.264-0.5782.204-1.378-3.512-0.003
77A79THR 0-0.005-0.0021.981-15.658-10.04812.454-5.698-12.3650.025
78A80GLY 00.0350.0184.169-0.827-0.2740.005-0.084-0.4740.000
79A81THR 0-0.073-0.0404.856-1.453-1.262-0.001-0.003-0.1870.000
80A82VAL 00.0090.0224.7540.7580.866-0.001-0.003-0.1050.000
81A83SER 0-0.032-0.0547.178-0.597-0.5970.0000.0000.0000.000
82A84GLY 00.0830.04510.8280.0030.0030.0000.0000.0000.000
83A85PHE 0-0.040-0.00713.7110.5080.5080.0000.0000.0000.000
84A86LEU 0-0.030-0.00114.082-0.700-0.7000.0000.0000.0000.000
85A87SER 0-0.020-0.04615.9811.2051.2050.0000.0000.0000.000
86A88GLN 00.0160.00116.831-0.705-0.7050.0000.0000.0000.000
87A89ASP -1-0.658-0.79718.213-12.379-12.3790.0000.0000.0000.000
88A90ILE 0-0.026-0.01318.845-0.436-0.4360.0000.0000.0000.000
89A91ILE 00.0140.00413.845-0.225-0.2250.0000.0000.0000.000
90A92THR 0-0.040-0.01717.7280.6500.6500.0000.0000.0000.000
91A93VAL 00.0540.00514.124-0.752-0.7520.0000.0000.0000.000
92A94GLY 00.0720.04416.7440.4010.4010.0000.0000.0000.000
93A95GLY 0-0.0220.00318.4500.5010.5010.0000.0000.0000.000
94A96ILE 0-0.026-0.00819.4710.6530.6530.0000.0000.0000.000
95A97THR 00.0060.00619.950-0.657-0.6570.0000.0000.0000.000
96A98VAL 0-0.018-0.00716.9010.3450.3450.0000.0000.0000.000
97A99THR 0-0.0210.00319.1720.0810.0810.0000.0000.0000.000
98A100GLN 0-0.011-0.02013.430-0.153-0.1530.0000.0000.0000.000
99A101MET 00.0020.01515.7370.5120.5120.0000.0000.0000.000
100A102PHE 0-0.036-0.02311.993-1.240-1.2400.0000.0000.0000.000
101A103GLY 00.0320.00710.8071.0141.0140.0000.0000.0000.000
102A104GLU -1-0.713-0.79911.321-14.878-14.8780.0000.0000.0000.000
103A105VAL 0-0.031-0.0078.0450.2340.2340.0000.0000.0000.000
104A106THR 00.012-0.02011.3930.6150.6150.0000.0000.0000.000
105A107GLU -1-0.847-0.85511.274-14.967-14.9670.0000.0000.0000.000
106A108MET 00.0310.0067.286-0.776-0.7760.0000.0000.0000.000
107A109PRO 0-0.0080.0057.0950.9970.9970.0000.0000.0000.000
108A110ALA 00.018-0.0018.005-0.957-0.9570.0000.0000.0000.000
109A111LEU 0-0.0190.0124.456-0.892-0.721-0.001-0.007-0.1620.000
110A112PRO 00.0370.0022.381-1.8100.8281.469-0.978-3.1300.005
111A113PHE 00.0550.0032.720-5.817-2.6580.683-1.155-2.688-0.012
112A114MET 0-0.0160.0104.397-0.271-0.095-0.001-0.005-0.1700.000
113A115LEU 0-0.041-0.0122.477-0.3910.9562.384-0.716-3.015-0.001
114A116ALA 0-0.044-0.0082.260-7.175-4.7312.407-1.713-3.139-0.004
115A117GLU -1-0.810-0.8742.930-15.565-16.4470.1731.049-0.3410.000
116A118PHE 0-0.069-0.0292.661-4.5000.1081.668-1.420-4.8560.010
117A119ASP -1-0.778-0.8836.918-20.039-20.0390.0000.0000.0000.000
118A120GLY 00.007-0.0137.1630.2570.2570.0000.0000.0000.000
119A121VAL 0-0.059-0.0192.310-3.299-2.4742.766-0.678-2.9130.001
120A122VAL 00.005-0.0025.1263.1973.284-0.001-0.008-0.0780.000
121A123GLY 00.0050.0105.852-2.994-2.9940.0000.0000.0000.000
122A124MET 0-0.051-0.0336.6275.5285.5280.0000.0000.0000.000
123A125GLY 00.0180.0267.6052.0032.0030.0000.0000.0000.000
124A126PHE 00.002-0.0038.9352.0912.0910.0000.0000.0000.000
125A127ILE 00.0350.01211.840-1.464-1.4640.0000.0000.0000.000
126A128GLU -1-0.901-0.96814.092-20.056-20.0560.0000.0000.0000.000
127A129GLN 0-0.055-0.0258.1632.0542.0540.0000.0000.0000.000
128A130ALA 0-0.0120.0179.251-2.607-2.6070.0000.0000.0000.000
129A131ILE 00.0010.0048.0252.4202.4200.0000.0000.0000.000
130A132GLY 00.0440.01411.9240.4170.4170.0000.0000.0000.000
131A133ARG 10.8260.90314.48417.24817.2480.0000.0000.0000.000
132A134VAL 0-0.0080.00612.5181.0091.0090.0000.0000.0000.000
133A135THR 00.0360.01113.368-1.320-1.3200.0000.0000.0000.000
134A136PRO 00.0550.04711.3540.3320.3320.0000.0000.0000.000
135A137ILE 00.0470.02211.5751.3921.3920.0000.0000.0000.000
136A138PHE 00.000-0.00513.2711.1741.1740.0000.0000.0000.000
137A139ASP -1-0.779-0.87615.208-18.058-18.0580.0000.0000.0000.000
138A140ASN 0-0.020-0.00915.8821.8081.8080.0000.0000.0000.000
139A141ILE 0-0.021-0.00615.9230.9510.9510.0000.0000.0000.000
140A142ILE 0-0.034-0.00919.1340.9010.9010.0000.0000.0000.000
141A143SER 0-0.054-0.04020.7760.9060.9060.0000.0000.0000.000
142A144GLN 0-0.048-0.03421.8620.3720.3720.0000.0000.0000.000
143A145GLY 00.0020.01124.0610.4480.4480.0000.0000.0000.000
144A146VAL 0-0.058-0.02322.3520.3010.3010.0000.0000.0000.000
145A147LEU 0-0.019-0.01618.951-0.216-0.2160.0000.0000.0000.000
146A148LYS 10.8800.93423.64012.06712.0670.0000.0000.0000.000
147A149GLU -1-0.807-0.89122.541-12.349-12.3490.0000.0000.0000.000
148A150ASP -1-0.755-0.88218.632-17.395-17.3950.0000.0000.0000.000
149A151VAL 0-0.007-0.01517.383-0.564-0.5640.0000.0000.0000.000
150A152PHE 0-0.012-0.01110.7810.4920.4920.0000.0000.0000.000
151A153SER 00.019-0.00514.926-1.029-1.0290.0000.0000.0000.000
152A154PHE 0-0.014-0.0088.2680.0610.0610.0000.0000.0000.000
153A155TYR 0-0.041-0.03413.3780.3300.3300.0000.0000.0000.000
154A156TYR 0-0.019-0.0366.8930.4410.4410.0000.0000.0000.000
155A157ASN 00.0250.02813.8360.7880.7880.0000.0000.0000.000
156A158ARG 10.8440.91513.57214.97814.9780.0000.0000.0000.000
157A159ASP -1-0.780-0.88214.960-14.822-14.8220.0000.0000.0000.000
158A160SER 0-0.067-0.01111.446-0.353-0.3530.0000.0000.0000.000
159A161GLU -1-0.952-0.97013.525-12.547-12.5470.0000.0000.0000.000
160A162ASN 0-0.037-0.03115.7150.7340.7340.0000.0000.0000.000
161A163SER 0-0.035-0.00616.4980.3770.3770.0000.0000.0000.000
162A164GLN 0-0.019-0.00317.8720.5060.5060.0000.0000.0000.000
163A165SER 0-0.092-0.08417.595-0.025-0.0250.0000.0000.0000.000
164A166LEU 0-0.0030.01317.788-0.281-0.2810.0000.0000.0000.000
165A167GLY 00.0460.02113.847-0.191-0.1910.0000.0000.0000.000
166A168GLY 00.0550.00313.650-1.198-1.1980.0000.0000.0000.000
167A169GLN 0-0.060-0.03414.9181.3001.3000.0000.0000.0000.000
168A170ILE 00.0050.0259.806-0.741-0.7410.0000.0000.0000.000
169A171VAL 0-0.030-0.02114.3151.3021.3020.0000.0000.0000.000
170A172LEU 00.0270.00913.825-0.529-0.5290.0000.0000.0000.000
171A173GLY 00.0220.00117.6140.9970.9970.0000.0000.0000.000
172A174GLY 0-0.053-0.02919.9370.9450.9450.0000.0000.0000.000
173A175SER 00.003-0.01019.662-1.286-1.2860.0000.0000.0000.000
174A176ASP -1-0.844-0.90820.588-13.181-13.1810.0000.0000.0000.000
175A177PRO 00.0150.00922.008-0.344-0.3440.0000.0000.0000.000
176A178GLN 0-0.057-0.03524.0430.8300.8300.0000.0000.0000.000
177A179HIS 0-0.019-0.02020.0650.4080.4080.0000.0000.0000.000
178A180TYR 0-0.016-0.00820.268-0.779-0.7790.0000.0000.0000.000
179A181GLU -1-0.896-0.92322.118-11.272-11.2720.0000.0000.0000.000
180A182GLY 00.0160.00223.833-0.410-0.4100.0000.0000.0000.000
181A183ASN 0-0.041-0.03225.363-0.090-0.0900.0000.0000.0000.000
182A184PHE 00.0040.00518.439-0.132-0.1320.0000.0000.0000.000
183A185HIS 0-0.032-0.01421.1381.0541.0540.0000.0000.0000.000
184A186TYR 0-0.044-0.04319.910-0.504-0.5040.0000.0000.0000.000
185A187ILE 0-0.039-0.01117.4070.7320.7320.0000.0000.0000.000
186A188ASN 0-0.039-0.03018.014-0.264-0.2640.0000.0000.0000.000
187A189LEU 0-0.041-0.00913.335-0.322-0.3220.0000.0000.0000.000
188A190ILE 0-0.074-0.03414.5841.0871.0870.0000.0000.0000.000
189A191LYS 10.7920.89112.31823.98323.9830.0000.0000.0000.000
190A192THR 00.0510.02014.090-1.565-1.5650.0000.0000.0000.000
191A193GLY 00.0460.03813.261-0.382-0.3820.0000.0000.0000.000
192A194VAL 0-0.018-0.0257.516-2.566-2.5660.0000.0000.0000.000
193A195TRP 0-0.002-0.0088.2923.7393.7390.0000.0000.0000.000
194A196GLN 0-0.004-0.0019.578-1.766-1.7660.0000.0000.0000.000
195A197ILE 00.0460.02011.3082.1302.1300.0000.0000.0000.000
196A198GLN 00.0480.01114.475-0.967-0.9670.0000.0000.0000.000
197A199MET 0-0.034-0.00114.098-0.133-0.1330.0000.0000.0000.000
198A200LYS 10.8700.92217.96413.61013.6100.0000.0000.0000.000
199A201GLY 00.0950.03519.7160.8100.8100.0000.0000.0000.000
200A202VAL 0-0.012-0.00214.953-0.895-0.8950.0000.0000.0000.000
201A203SER 0-0.040-0.04218.1340.7650.7650.0000.0000.0000.000
202A204VAL 00.0660.05018.979-0.636-0.6360.0000.0000.0000.000
203A205GLY 00.0140.01721.0090.6580.6580.0000.0000.0000.000
204A206SER 0-0.026-0.00921.929-0.543-0.5430.0000.0000.0000.000
205A207SER 0-0.062-0.03424.2620.2830.2830.0000.0000.0000.000
206A208THR 0-0.009-0.01521.605-0.221-0.2210.0000.0000.0000.000
207A209LEU 00.0040.00421.2770.4780.4780.0000.0000.0000.000
208A210LEU 0-0.064-0.02115.774-0.014-0.0140.0000.0000.0000.000
209A215CYS 0-0.170-0.04316.560-0.582-0.5820.0000.0000.0000.000
210A212GLU -1-0.760-0.88818.793-13.402-13.4020.0000.0000.0000.000
211A213ASP -1-0.904-0.93622.406-11.686-11.6860.0000.0000.0000.000
212A214GLY 0-0.071-0.05621.1120.1020.1020.0000.0000.0000.000
213A216LEU 00.0040.00313.547-0.254-0.2540.0000.0000.0000.000
214A217ALA 00.0390.01111.681-0.818-0.8180.0000.0000.0000.000
215A218LEU 0-0.029-0.0104.4171.0661.179-0.001-0.003-0.1090.000
216A219VAL 00.0160.0048.215-1.001-1.0010.0000.0000.0000.000
217A220ASP -1-0.778-0.8761.788-135.675-138.95819.821-8.555-7.983-0.119
218A221THR 00.029-0.0074.769-0.1060.095-0.001-0.023-0.1760.000
219A222GLY 00.0460.0452.4917.9199.0732.012-1.104-2.0620.006
220A223ALA 0-0.071-0.0342.434-10.723-6.5674.624-2.362-6.418-0.028
221A224SER 0-0.007-0.0122.7313.0295.7700.807-0.437-3.110-0.009
222A225TYR 0-0.046-0.0124.3743.3953.9780.000-0.052-0.5310.000
223A226ILE 0-0.039-0.0034.971-3.806-3.636-0.001-0.002-0.1670.000
224A227SER 0-0.010-0.0064.5410.7360.839-0.001-0.009-0.0940.000
225A228GLY 00.0740.0296.678-0.292-0.2920.0000.0000.0000.000
226A229SER 00.0350.0259.069-0.032-0.0320.0000.0000.0000.000
227A230THR 00.015-0.02611.4750.5590.5590.0000.0000.0000.000
228A231SER 0-0.046-0.01912.5420.2080.2080.0000.0000.0000.000
229A232SER 0-0.014-0.00912.4900.7710.7710.0000.0000.0000.000
230A233ILE 0-0.027-0.0209.0460.3970.3970.0000.0000.0000.000
231A234GLU -1-0.733-0.84312.501-14.843-14.8430.0000.0000.0000.000
232A235LYS 10.8460.92415.49813.49813.4980.0000.0000.0000.000
233A236LEU 00.0010.00112.9450.2630.2630.0000.0000.0000.000
234A237MET 0-0.029-0.00111.9500.3980.3980.0000.0000.0000.000
235A238GLU -1-0.918-0.96616.732-11.591-11.5910.0000.0000.0000.000
236A239ALA 0-0.0020.00619.2090.4630.4630.0000.0000.0000.000
237A240LEU 0-0.039-0.03116.1560.0510.0510.0000.0000.0000.000
238A241GLY 0-0.033-0.00120.0620.2470.2470.0000.0000.0000.000
239A242ALA 0-0.0320.00116.2160.2380.2380.0000.0000.0000.000
240A243LYS 10.8730.92016.02812.65812.6580.0000.0000.0000.000
241A244LYS 10.8340.92311.09015.94315.9430.0000.0000.0000.000
242A245ARG 10.8120.8828.10217.53317.5330.0000.0000.0000.000
243A246LEU 00.0070.0109.211-0.444-0.4440.0000.0000.0000.000
244A247PHE 00.0370.0215.626-0.041-0.0410.0000.0000.0000.000
245A248ASP -1-0.740-0.8566.900-17.941-17.9410.0000.0000.0000.000
246A249TYR 0-0.016-0.0418.6861.1891.1890.0000.0000.0000.000
247A250VAL 0-0.024-0.00612.220-0.245-0.2450.0000.0000.0000.000
248A251VAL 00.0550.03914.6230.4240.4240.0000.0000.0000.000
249A252LYS 10.8420.89718.1569.8919.8910.0000.0000.0000.000
250A290CYS 0-0.0240.02115.207-0.138-0.1380.0000.0000.0000.000
251A254ASN 00.007-0.01920.668-0.033-0.0330.0000.0000.0000.000
252A255GLU -1-0.765-0.86022.120-9.961-9.9610.0000.0000.0000.000
253A256GLY 00.0370.03919.142-0.102-0.1020.0000.0000.0000.000
254A257PRO 0-0.014-0.01819.763-0.209-0.2090.0000.0000.0000.000
255A258THR 0-0.097-0.05722.3550.3650.3650.0000.0000.0000.000
256A259LEU 00.0060.01917.9910.1690.1690.0000.0000.0000.000
257A260PRO 00.0100.01721.467-0.056-0.0560.0000.0000.0000.000
258A261ASP -1-0.839-0.93020.197-13.253-13.2530.0000.0000.0000.000
259A262ILE 0-0.0150.00615.0740.1970.1970.0000.0000.0000.000
260A263SER 0-0.071-0.03017.918-0.407-0.4070.0000.0000.0000.000
261A264PHE 00.0320.01412.838-0.439-0.4390.0000.0000.0000.000
262A265HIS 00.0360.01517.665-0.203-0.2030.0000.0000.0000.000
263A266LEU 00.0210.01915.034-0.156-0.1560.0000.0000.0000.000
264A267GLY 00.0510.02118.8920.6700.6700.0000.0000.0000.000
265A268GLY 0-0.108-0.07720.8660.6060.6060.0000.0000.0000.000
266A269LYS 10.8530.95022.55514.46514.4650.0000.0000.0000.000
267A270GLU -1-0.733-0.86321.078-14.801-14.8010.0000.0000.0000.000
268A271TYR 0-0.054-0.02718.3930.4130.4130.0000.0000.0000.000
269A272THR 00.0220.00418.801-0.527-0.5270.0000.0000.0000.000
270A273LEU 0-0.0370.00113.800-0.078-0.0780.0000.0000.0000.000
271A274THR 00.012-0.01518.0930.6640.6640.0000.0000.0000.000
272A275SER 00.0330.00017.629-0.787-0.7870.0000.0000.0000.000
273A276ALA 0-0.010-0.01017.140-0.375-0.3750.0000.0000.0000.000
274A277ASP -1-0.718-0.82915.761-16.215-16.2150.0000.0000.0000.000
275A278TYR 0-0.039-0.04812.657-1.539-1.5390.0000.0000.0000.000
276A279VAL 0-0.0020.00312.513-0.434-0.4340.0000.0000.0000.000
277A280PHE 00.0410.0238.8450.1340.1340.0000.0000.0000.000
278A281GLN 0-0.032-0.02613.0660.2800.2800.0000.0000.0000.000
279A282GLU -1-0.759-0.88312.700-13.555-13.5550.0000.0000.0000.000
280A283SER 0-0.029-0.04116.1550.5410.5410.0000.0000.0000.000
281A284TYR 00.0800.03519.710-0.126-0.1260.0000.0000.0000.000
282A285SER 0-0.032-0.00122.8150.3730.3730.0000.0000.0000.000
283A286SER 00.0430.01523.059-0.243-0.2430.0000.0000.0000.000
284A287LYS 10.8790.93324.8858.5738.5730.0000.0000.0000.000
285A288LYS 10.7790.88615.35612.98912.9890.0000.0000.0000.000
286A289LEU 0-0.013-0.00616.9830.1290.1290.0000.0000.0000.000
287A291THR 00.000-0.0048.7610.4530.4530.0000.0000.0000.000
288A292LEU 00.0030.00711.7690.1590.1590.0000.0000.0000.000
289A293ALA 00.0050.0178.470-0.574-0.5740.0000.0000.0000.000
290A294ILE 0-0.022-0.0247.985-1.742-1.7420.0000.0000.0000.000
291A295HIS 0-0.027-0.0262.6044.2323.7196.244-1.163-4.569-0.011
292A296ALA 0-0.019-0.0086.133-1.669-1.6690.0000.0000.0000.000
293A297MET 00.006-0.0094.056-0.952-0.4910.002-0.049-0.4140.000
294A298ASP -1-0.832-0.8836.729-19.288-19.2880.0000.0000.0000.000
295A299ILE 0-0.035-0.0126.5120.0450.0450.0000.0000.0000.000
296A300PRO 00.0310.0217.9121.7631.7630.0000.0000.0000.000
297A301PRO 00.0120.02210.482-1.654-1.6540.0000.0000.0000.000
298A302PRO 00.0140.00510.857-0.181-0.1810.0000.0000.0000.000
299A303THR 00.0070.0037.3911.6461.6460.0000.0000.0000.000
300A304GLY 00.013-0.00110.4730.3420.3420.0000.0000.0000.000
301A305PRO 00.012-0.01212.0951.0191.0190.0000.0000.0000.000
302A306THR 0-0.052-0.0239.4320.1160.1160.0000.0000.0000.000
303A307TRP 00.0820.03710.043-0.367-0.3670.0000.0000.0000.000
304A308ALA 0-0.033-0.0145.601-1.376-1.3760.0000.0000.0000.000
305A309LEU 0-0.017-0.0187.6501.7341.7340.0000.0000.0000.000
306A310GLY 00.0620.0326.236-1.344-1.3440.0000.0000.0000.000
307A311ALA 00.021-0.0046.9254.4314.4310.0000.0000.0000.000
308A312THR 0-0.051-0.0418.7682.1062.1060.0000.0000.0000.000
309A313PHE 0-0.006-0.00610.8222.1112.1110.0000.0000.0000.000
310A314ILE 0-0.008-0.0048.0221.5721.5720.0000.0000.0000.000
311A315ARG 10.8370.9279.48424.26024.2600.0000.0000.0000.000
312A316LYS 10.7720.89314.50616.50316.5030.0000.0000.0000.000
313A317PHE 0-0.040-0.01814.9921.5941.5940.0000.0000.0000.000
314A318TYR 00.1050.07114.430-1.611-1.6110.0000.0000.0000.000
315A319THR 0-0.028-0.02712.0270.3330.3330.0000.0000.0000.000
316A320GLU -1-0.780-0.84114.565-15.927-15.9270.0000.0000.0000.000
317A321PHE 0-0.004-0.0099.569-0.429-0.4290.0000.0000.0000.000
318A322ASP -1-0.794-0.87514.692-14.866-14.8660.0000.0000.0000.000
319A323ARG 10.8280.90214.37419.21819.2180.0000.0000.0000.000
320A324ARG 10.8310.91417.23413.58113.5810.0000.0000.0000.000
321A325ASN 0-0.073-0.06620.8351.1261.1260.0000.0000.0000.000
322A326ASN 0-0.022-0.00217.945-0.500-0.5000.0000.0000.0000.000
323A327ARG 10.7760.88817.97515.50315.5030.0000.0000.0000.000
324A328ILE 00.0520.03011.860-0.875-0.8750.0000.0000.0000.000
325A329GLY 00.004-0.00816.1211.2231.2230.0000.0000.0000.000
326A330PHE 00.002-0.00113.074-0.875-0.8750.0000.0000.0000.000
327A331ALA 00.0070.01618.0221.1351.1350.0000.0000.0000.000
328A332LEU 0-0.016-0.00818.961-0.874-0.8740.0000.0000.0000.000
329A333ALA 00.027-0.00217.1800.4830.4830.0000.0000.0000.000
330A334ARG 0-0.0090.00719.214-2.637-2.6370.0000.0000.0000.000