FMODB

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

Last updated: 2024-07-23

All entries: 37450

Number of unique PDB entries: 7783

tag_button

FMODB ID: QVQRY

Calculation Name: 4WHJ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4WHJ

Chain ID: A

ChEMBL ID:

UniProt ID: P20592

Base Structure: X-ray

Registration Date: 2023-09-24

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:


IFIE MAP

IFIE Diagram


Modeling method
Optimization MOE:Amber10:EHT
Restraint OptH
Protonation MOE:Protonate 3D
Complement MOE:Structure Preparation
Water No
Procedure Auto-FMO protocol ver. 2.20220422
FMO calculation
FMO method FMO2-MP2/6-31G(d)
Fragmentation Auto
Number of fragment 570
LigandCharge
Software ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)
Total energy (hartree)
FMO2-HF: Electronic energy -10347948.595254
FMO2-HF: Nuclear repulsion 10118707.579218
FMO2-HF: Total energy -229241.016036
FMO2-MP2: Total energy -229906.803394


3D Structure
Snapshot
 
Ligand structure

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.
N/AN/AN/AN/AN/AN/A


Interactive mode: IFIE and PIEDA for fragment #1(A:93:TYR)


Summations of interaction energy for fragment #1(A:93:TYR)
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.
-8.359-2.8955.223-3.903-6.784-0.008
Interaction energy analysis for fragmet #1(A:93:TYR)
Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE
Single fragment Multi fragments
Fragment list
Charge [e] FCHARGE : 0 / q_Mulliken : -0.001 / q_NPA : -0.014
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].
3A95GLN00.0570.0072.116-3.7660.3732.201-2.365-3.975-0.013
4A96LYS10.8900.9452.246-4.345-3.5703.019-1.382-2.4120.005
5A97VAL00.0230.0093.949-0.754-0.2040.003-0.156-0.3970.000
6A98ARG10.9360.9796.160-0.126-0.1260.0000.0000.0000.000
7A99PRO00.0490.0317.113-0.069-0.0690.0000.0000.0000.000
8A100CYS0-0.073-0.0277.969-0.082-0.0820.0000.0000.0000.000
9A101ILE0-0.001-0.0139.860-0.017-0.0170.0000.0000.0000.000
10A102ASP-1-0.813-0.89212.1130.2090.2090.0000.0000.0000.000
11A103LEU0-0.0070.01513.239-0.005-0.0050.0000.0000.0000.000
12A104ILE0-0.0080.01614.676-0.010-0.0100.0000.0000.0000.000
13A105ASP-1-0.836-0.92216.298-0.056-0.0560.0000.0000.0000.000
14A106SER0-0.085-0.07917.7810.0060.0060.0000.0000.0000.000
15A107LEU0-0.024-0.02118.499-0.006-0.0060.0000.0000.0000.000
16A108ARG10.9050.93419.3440.0600.0600.0000.0000.0000.000
17A109ALA0-0.055-0.01322.255-0.006-0.0060.0000.0000.0000.000
18A110LEU0-0.0060.00323.8950.0000.0000.0000.0000.0000.000
19A111GLY00.0710.03425.4230.0020.0020.0000.0000.0000.000
20A112VAL0-0.094-0.04924.333-0.001-0.0010.0000.0000.0000.000
21A113GLU-1-0.866-0.92925.498-0.011-0.0110.0000.0000.0000.000
22A114GLN0-0.023-0.02126.443-0.006-0.0060.0000.0000.0000.000
23A115ASP-1-0.957-0.97829.0790.0050.0050.0000.0000.0000.000
24A116LEU0-0.0010.00724.0050.0030.0030.0000.0000.0000.000
25A117ALA0-0.047-0.00624.433-0.005-0.0050.0000.0000.0000.000
26A118LEU00.004-0.00819.8330.0040.0040.0000.0000.0000.000
27A119PRO0-0.0020.00017.255-0.011-0.0110.0000.0000.0000.000
28A120ALA0-0.009-0.00119.0480.0150.0150.0000.0000.0000.000
29A121ILE00.0340.03216.323-0.015-0.0150.0000.0000.0000.000
30A122ALA00.0080.01820.5410.0150.0150.0000.0000.0000.000
31A123VAL00.0030.00523.449-0.012-0.0120.0000.0000.0000.000
32A124ILE0-0.019-0.00425.6820.0180.0180.0000.0000.0000.000
33A125GLY00.0680.01129.068-0.011-0.0110.0000.0000.0000.000
34A126ASP-1-0.791-0.88431.726-0.082-0.0820.0000.0000.0000.000
35A127GLN00.0360.04734.226-0.003-0.0030.0000.0000.0000.000
36A128SER0-0.097-0.03636.0790.0000.0000.0000.0000.0000.000
37A129SER0-0.024-0.04832.125-0.004-0.0040.0000.0000.0000.000
38A130GLY00.0200.00732.379-0.006-0.0060.0000.0000.0000.000
39A131LYS10.9411.01428.0390.1020.1020.0000.0000.0000.000
40A132SER0-0.031-0.03327.630-0.008-0.0080.0000.0000.0000.000
41A133SER0-0.011-0.04028.592-0.001-0.0010.0000.0000.0000.000
42A134VAL00.0310.01423.676-0.005-0.0050.0000.0000.0000.000
43A135LEU00.004-0.00723.632-0.013-0.0130.0000.0000.0000.000
44A136GLU-1-0.938-0.94024.105-0.096-0.0960.0000.0000.0000.000
45A137ALA0-0.075-0.04023.7750.0040.0040.0000.0000.0000.000
46A138LEU0-0.067-0.02518.664-0.013-0.0130.0000.0000.0000.000
47A139SER00.004-0.01919.9010.0020.0020.0000.0000.0000.000
48A140GLY0-0.008-0.00421.9800.0150.0150.0000.0000.0000.000
49A141VAL0-0.056-0.02924.4510.0080.0080.0000.0000.0000.000
50A142ALA00.0000.00426.929-0.002-0.0020.0000.0000.0000.000
51A143LEU0-0.016-0.00829.1880.0060.0060.0000.0000.0000.000
52A144PRO00.0440.04632.633-0.007-0.0070.0000.0000.0000.000
53A145ARG10.8590.90535.2050.0800.0800.0000.0000.0000.000
54A146GLY00.0490.00038.2940.0020.0020.0000.0000.0000.000
55A147SER00.0160.00936.4210.0030.0030.0000.0000.0000.000
56A148GLY0-0.012-0.00237.258-0.001-0.0010.0000.0000.0000.000
57A149ILE0-0.117-0.06338.447-0.001-0.0010.0000.0000.0000.000
58A150VAL00.0420.00835.415-0.007-0.0070.0000.0000.0000.000
59A151THR0-0.0020.03130.9290.0060.0060.0000.0000.0000.000
60A152ARG10.8780.94634.3330.0330.0330.0000.0000.0000.000
61A153CYS0-0.060-0.02533.5380.0010.0010.0000.0000.0000.000
62A154PRO00.0170.00228.717-0.003-0.0030.0000.0000.0000.000
63A155LEU0-0.0190.00526.4190.0100.0100.0000.0000.0000.000
64A156VAL0-0.029-0.02622.294-0.015-0.0150.0000.0000.0000.000
65A157LEU00.0240.02421.0880.0160.0160.0000.0000.0000.000
66A158LYS10.9440.97118.653-0.027-0.0270.0000.0000.0000.000
67A159LEU0-0.0150.00816.8750.0250.0250.0000.0000.0000.000
68A160LYS10.8890.94711.886-0.049-0.0490.0000.0000.0000.000
69A161LYS10.9991.00411.0180.2870.2870.0000.0000.0000.000
70A162GLN00.0180.00312.3190.0850.0850.0000.0000.0000.000
71A163PRO0-0.031-0.01613.094-0.030-0.0300.0000.0000.0000.000
72A164CYS0-0.070-0.03316.0680.0200.0200.0000.0000.0000.000
73A165GLU-1-0.904-0.95719.0580.0670.0670.0000.0000.0000.000
74A166ALA0-0.064-0.03820.806-0.003-0.0030.0000.0000.0000.000
75A167TRP00.0600.04021.988-0.003-0.0030.0000.0000.0000.000
76A168ALA0-0.028-0.02622.659-0.009-0.0090.0000.0000.0000.000
77A169GLY00.0900.05024.7710.0060.0060.0000.0000.0000.000
78A170ARG10.8500.93025.773-0.006-0.0060.0000.0000.0000.000
79A171ILE00.0910.04624.8140.0040.0040.0000.0000.0000.000
80A172SER0-0.065-0.04628.657-0.012-0.0120.0000.0000.0000.000
81A173TYR00.0440.00730.9700.0060.0060.0000.0000.0000.000
82A174ARG10.7470.86432.3450.0030.0030.0000.0000.0000.000
83A175ASN00.0110.00632.1830.0030.0030.0000.0000.0000.000
84A176THR0-0.046-0.01932.6700.0020.0020.0000.0000.0000.000
85A177GLU-1-0.862-0.94827.0140.0620.0620.0000.0000.0000.000
86A178LEU0-0.072-0.02330.5780.0010.0010.0000.0000.0000.000
87A179GLU-1-0.861-0.93528.6970.0620.0620.0000.0000.0000.000
88A180LEU0-0.085-0.04328.571-0.002-0.0020.0000.0000.0000.000
89A181GLN0-0.032-0.00127.7120.0030.0030.0000.0000.0000.000
90A182ASP-1-0.814-0.91328.782-0.018-0.0180.0000.0000.0000.000
91A183PRO00.010-0.01326.479-0.003-0.0030.0000.0000.0000.000
92A184GLY00.0340.02028.651-0.006-0.0060.0000.0000.0000.000
93A185GLN0-0.047-0.03432.322-0.002-0.0020.0000.0000.0000.000
94A186VAL00.0510.03827.6400.0020.0020.0000.0000.0000.000
95A187GLU-1-0.880-0.94430.805-0.051-0.0510.0000.0000.0000.000
96A188LYS10.9590.96732.6410.0250.0250.0000.0000.0000.000
97A189GLU-1-0.808-0.90733.059-0.001-0.0010.0000.0000.0000.000
98A190ILE00.0120.01928.9880.0020.0020.0000.0000.0000.000
99A191HIS0-0.027-0.01433.3190.0020.0020.0000.0000.0000.000
100A192LYS10.8740.93536.7550.0060.0060.0000.0000.0000.000
101A193ALA00.0190.00834.1660.0020.0020.0000.0000.0000.000
102A194GLN00.0400.00932.9770.0000.0000.0000.0000.0000.000
103A195ASN0-0.053-0.03237.066-0.002-0.0020.0000.0000.0000.000
104A196VAL0-0.0040.01038.3460.0010.0010.0000.0000.0000.000
105A197MET0-0.050-0.01132.832-0.001-0.0010.0000.0000.0000.000
106A198ALA0-0.064-0.01538.760-0.001-0.0010.0000.0000.0000.000
107A199GLY00.0620.03840.6850.0000.0000.0000.0000.0000.000
108A200ASN0-0.038-0.01843.3610.0000.0000.0000.0000.0000.000
109A201GLY0-0.005-0.00744.778-0.002-0.0020.0000.0000.0000.000
110A202ARG10.8810.93140.5150.0470.0470.0000.0000.0000.000
111A203GLY00.0360.02042.181-0.001-0.0010.0000.0000.0000.000
112A204ILE0-0.042-0.03237.040-0.004-0.0040.0000.0000.0000.000
113A205SER00.0130.00836.7600.0030.0030.0000.0000.0000.000
114A206HIS00.001-0.01833.679-0.004-0.0040.0000.0000.0000.000
115A207GLU-1-0.805-0.86832.381-0.010-0.0100.0000.0000.0000.000
116A208LEU00.0280.01126.503-0.006-0.0060.0000.0000.0000.000
117A209ILE00.014-0.00628.9850.0090.0090.0000.0000.0000.000
118A210SER00.0100.01124.045-0.014-0.0140.0000.0000.0000.000
119A211LEU0-0.059-0.03424.5270.0100.0100.0000.0000.0000.000
120A212GLU-1-0.913-0.94920.2330.0480.0480.0000.0000.0000.000
121A213ILE00.010-0.00120.7860.0120.0120.0000.0000.0000.000
122A214THR00.0280.01116.806-0.011-0.0110.0000.0000.0000.000
123A215SER00.0500.01217.5940.0160.0160.0000.0000.0000.000
124A216PRO0-0.0150.00915.811-0.026-0.0260.0000.0000.0000.000
125A217GLU-1-0.960-0.98316.428-0.135-0.1350.0000.0000.0000.000
126A218VAL0-0.052-0.01316.952-0.025-0.0250.0000.0000.0000.000
127A219PRO0-0.042-0.03713.460-0.006-0.0060.0000.0000.0000.000
128A220ASP-1-0.831-0.91910.572-0.124-0.1240.0000.0000.0000.000
129A221LEU0-0.026-0.01412.178-0.099-0.0990.0000.0000.0000.000
130A222THR0-0.024-0.00214.6230.0430.0430.0000.0000.0000.000
131A223ILE0-0.053-0.02317.182-0.021-0.0210.0000.0000.0000.000
132A224ILE0-0.011-0.02220.0180.0270.0270.0000.0000.0000.000
133A225ASP-1-0.829-0.91623.657-0.116-0.1160.0000.0000.0000.000
134A226LEU00.0000.00426.6280.0160.0160.0000.0000.0000.000
135A227PRO0-0.015-0.01229.710-0.005-0.0050.0000.0000.0000.000
136A228GLY0-0.0140.00033.280-0.005-0.0050.0000.0000.0000.000
137A229ILE0-0.013-0.01733.8200.0070.0070.0000.0000.0000.000
138A230THR00.0090.00736.8960.0020.0020.0000.0000.0000.000
139A238PRO0-0.0530.02648.5350.0000.0000.0000.0000.0000.000
140A239ARG10.9800.98645.9680.0350.0350.0000.0000.0000.000
141A240ASP-1-0.874-0.95946.324-0.045-0.0450.0000.0000.0000.000
142A241ILE00.037-0.02541.7920.0020.0020.0000.0000.0000.000
143A242GLY00.0490.00640.507-0.001-0.0010.0000.0000.0000.000
144A243LEU00.0250.03139.907-0.004-0.0040.0000.0000.0000.000
145A244GLN00.012-0.01340.0720.0010.0010.0000.0000.0000.000
146A245ILE0-0.0060.01435.5870.0000.0000.0000.0000.0000.000
147A246LYS10.9650.97835.5100.0710.0710.0000.0000.0000.000
148A247ALA0-0.016-0.00235.598-0.003-0.0030.0000.0000.0000.000
149A248LEU0-0.024-0.01132.5600.0000.0000.0000.0000.0000.000
150A249ILE00.0500.00330.430-0.002-0.0020.0000.0000.0000.000
151A250LYS10.9680.99130.7660.0650.0650.0000.0000.0000.000
152A251LYS10.8960.96131.1120.0370.0370.0000.0000.0000.000
153A252TYR0-0.037-0.01725.8700.0050.0050.0000.0000.0000.000
154A253ILE00.0430.01527.202-0.003-0.0030.0000.0000.0000.000
155A254GLN00.0190.00928.285-0.005-0.0050.0000.0000.0000.000
156A255ARG10.8360.94525.7460.0590.0590.0000.0000.0000.000
157A256GLN00.0950.03424.460-0.022-0.0220.0000.0000.0000.000
158A257GLN0-0.016-0.00920.925-0.018-0.0180.0000.0000.0000.000
159A258THR0-0.011-0.00720.775-0.007-0.0070.0000.0000.0000.000
160A259ILE0-0.0030.00616.957-0.002-0.0020.0000.0000.0000.000
161A260ASN00.0190.00721.4070.0150.0150.0000.0000.0000.000
162A261LEU00.0150.00921.260-0.023-0.0230.0000.0000.0000.000
163A262VAL00.0090.01724.1600.0180.0180.0000.0000.0000.000
164A263VAL0-0.020-0.01526.646-0.013-0.0130.0000.0000.0000.000
165A264VAL0-0.015-0.01828.7700.0160.0160.0000.0000.0000.000
166A265PRO0-0.019-0.00531.345-0.009-0.0090.0000.0000.0000.000
167A266CYS00.015-0.00232.015-0.004-0.0040.0000.0000.0000.000
168A267ASN0-0.036-0.00834.457-0.002-0.0020.0000.0000.0000.000
169A268VAL0-0.012-0.00636.4190.0080.0080.0000.0000.0000.000
170A269ASP-1-0.862-0.93036.810-0.129-0.1290.0000.0000.0000.000
171A270ILE00.0580.02130.4980.0030.0030.0000.0000.0000.000
172A271ALA00.0120.02835.008-0.001-0.0010.0000.0000.0000.000
173A272THR0-0.075-0.03436.8740.0070.0070.0000.0000.0000.000
174A273THR0-0.069-0.04734.4880.0030.0030.0000.0000.0000.000
175A274GLU-1-0.841-0.94136.225-0.089-0.0890.0000.0000.0000.000
176A275ALA0-0.041-0.02731.2400.0000.0000.0000.0000.0000.000
177A276LEU00.0340.00929.788-0.005-0.0050.0000.0000.0000.000
178A277SER00.0280.03432.153-0.002-0.0020.0000.0000.0000.000
179A278MET0-0.031-0.02333.2020.0030.0030.0000.0000.0000.000
180A279ALA0-0.015-0.01628.6360.0010.0010.0000.0000.0000.000
181A280HIS00.0040.01630.080-0.010-0.0100.0000.0000.0000.000
182A281GLU-1-0.969-0.97932.274-0.086-0.0860.0000.0000.0000.000
183A282VAL0-0.124-0.06829.1520.0050.0050.0000.0000.0000.000
184A283ASP-1-0.835-0.93726.206-0.188-0.1880.0000.0000.0000.000
185A284PRO00.0140.02229.574-0.008-0.0080.0000.0000.0000.000
186A285GLU-1-0.919-0.95828.218-0.140-0.1400.0000.0000.0000.000
187A286GLY00.0120.03227.159-0.013-0.0130.0000.0000.0000.000
188A287ASP-1-0.915-0.96823.436-0.237-0.2370.0000.0000.0000.000
189A288ARG10.7130.84521.5340.1190.1190.0000.0000.0000.000
190A289THR00.0140.00022.5490.0120.0120.0000.0000.0000.000
191A290ILE00.000-0.00418.572-0.019-0.0190.0000.0000.0000.000
192A291GLY00.0150.00923.0130.0220.0220.0000.0000.0000.000
193A292ILE0-0.046-0.01922.862-0.018-0.0180.0000.0000.0000.000
194A293LEU00.0300.00925.7390.0200.0200.0000.0000.0000.000
195A294THR00.0540.01728.059-0.007-0.0070.0000.0000.0000.000
196A295LYS10.8670.92830.0230.1210.1210.0000.0000.0000.000
197A296PRO00.0610.02330.0800.0060.0060.0000.0000.0000.000
198A297ASP-1-0.935-0.99233.050-0.125-0.1250.0000.0000.0000.000
199A298LEU0-0.037-0.00935.5740.0060.0060.0000.0000.0000.000
200A299MET0-0.074-0.00634.7440.0040.0040.0000.0000.0000.000
201A300ASP-1-0.814-0.90938.871-0.093-0.0930.0000.0000.0000.000
202A301ARG10.8370.93141.1650.0970.0970.0000.0000.0000.000
203A302GLY0-0.001-0.02640.388-0.006-0.0060.0000.0000.0000.000
204A303THR00.0290.01039.917-0.004-0.0040.0000.0000.0000.000
205A304GLU-1-0.745-0.89537.916-0.115-0.1150.0000.0000.0000.000
206A305LYS10.9400.98835.9220.1130.1130.0000.0000.0000.000
207A306SER00.009-0.01635.144-0.012-0.0120.0000.0000.0000.000
208A307VAL00.0310.03235.888-0.006-0.0060.0000.0000.0000.000
209A308MET00.0200.01532.031-0.011-0.0110.0000.0000.0000.000
210A309ASN0-0.040-0.03231.451-0.022-0.0220.0000.0000.0000.000
211A310VAL0-0.024-0.01731.612-0.011-0.0110.0000.0000.0000.000
212A311VAL0-0.0080.01530.081-0.004-0.0040.0000.0000.0000.000
213A312ARG10.8820.95226.9110.2320.2320.0000.0000.0000.000
214A313ASN0-0.056-0.02426.700-0.037-0.0370.0000.0000.0000.000
215A314LEU00.013-0.00624.8630.0130.0130.0000.0000.0000.000
216A315THR00.0060.02328.6370.0080.0080.0000.0000.0000.000
217A316TYR00.0050.00630.6470.0140.0140.0000.0000.0000.000
218A317PRO00.0170.01629.492-0.017-0.0170.0000.0000.0000.000
219A318LEU00.0200.00625.3580.0010.0010.0000.0000.0000.000
220A319LYS10.9460.97420.5970.2780.2780.0000.0000.0000.000
221A320LYS10.7610.88316.9950.3710.3710.0000.0000.0000.000
222A321GLY00.0520.04520.822-0.038-0.0380.0000.0000.0000.000
223A322TYR00.0130.00223.5050.0100.0100.0000.0000.0000.000
224A323MET0-0.037-0.01118.529-0.042-0.0420.0000.0000.0000.000
225A324ILE00.0040.01123.4420.0250.0250.0000.0000.0000.000
226A325VAL00.0500.03222.737-0.015-0.0150.0000.0000.0000.000
227A326LYS10.8730.93725.6400.1670.1670.0000.0000.0000.000
228A327CYS0-0.044-0.00927.162-0.001-0.0010.0000.0000.0000.000
229A328ARG10.9170.96325.7750.1250.1250.0000.0000.0000.000
230A329GLY00.0430.02029.7890.0090.0090.0000.0000.0000.000
231A330GLN00.0610.03831.839-0.006-0.0060.0000.0000.0000.000
232A331GLN0-0.039-0.03234.0060.0060.0060.0000.0000.0000.000
233A332GLU-1-0.933-0.95434.871-0.081-0.0810.0000.0000.0000.000
234A333ILE00.0470.01633.620-0.003-0.0030.0000.0000.0000.000
235A334THR0-0.027-0.01933.7780.0000.0000.0000.0000.0000.000
236A335ASN0-0.022-0.00934.3260.0080.0080.0000.0000.0000.000
237A336ARG10.9310.97430.7920.0420.0420.0000.0000.0000.000
238A337LEU00.0220.03128.2520.0020.0020.0000.0000.0000.000
239A338SER00.0620.01925.306-0.008-0.0080.0000.0000.0000.000
240A339LEU00.0930.05019.102-0.007-0.0070.0000.0000.0000.000
241A340ALA00.0720.04221.483-0.022-0.0220.0000.0000.0000.000
242A341GLU-1-0.914-0.97122.512-0.105-0.1050.0000.0000.0000.000
243A342ALA0-0.036-0.02024.900-0.002-0.0020.0000.0000.0000.000
244A343THR00.013-0.00120.071-0.015-0.0150.0000.0000.0000.000
245A344LYS10.9520.97121.9380.2100.2100.0000.0000.0000.000
246A345LYS10.9721.01225.3320.1160.1160.0000.0000.0000.000
247A346GLU-1-0.832-0.92524.170-0.232-0.2320.0000.0000.0000.000
248A347ILE00.0250.00421.495-0.001-0.0010.0000.0000.0000.000
249A348THR0-0.014-0.01525.6760.0030.0030.0000.0000.0000.000
250A349PHE0-0.0330.00029.1970.0090.0090.0000.0000.0000.000
251A350PHE00.0380.00426.6320.0100.0100.0000.0000.0000.000
252A351GLN0-0.0100.00227.504-0.006-0.0060.0000.0000.0000.000
253A352THR0-0.065-0.07629.2750.0080.0080.0000.0000.0000.000
254A353HIS00.0090.03031.8340.0060.0060.0000.0000.0000.000
255A354PRO0-0.031-0.02632.948-0.008-0.0080.0000.0000.0000.000
256A355TYR0-0.039-0.02433.8580.0000.0000.0000.0000.0000.000
257A356PHE00.010-0.02629.255-0.008-0.0080.0000.0000.0000.000
258A357ARG10.9831.02528.2770.1660.1660.0000.0000.0000.000
259A358VAL0-0.009-0.02127.292-0.014-0.0140.0000.0000.0000.000
260A359LEU0-0.004-0.00227.506-0.013-0.0130.0000.0000.0000.000
261A360LEU0-0.037-0.01225.490-0.007-0.0070.0000.0000.0000.000
262A361GLU-1-0.885-0.91122.971-0.329-0.3290.0000.0000.0000.000
263A362GLU-1-0.983-0.96622.013-0.327-0.3270.0000.0000.0000.000
264A363GLY0-0.019-0.00321.721-0.029-0.0290.0000.0000.0000.000
265A364SER0-0.099-0.06320.660-0.041-0.0410.0000.0000.0000.000
266A365ALA00.0190.00818.8370.0250.0250.0000.0000.0000.000
267A366THR0-0.036-0.05820.7630.0110.0110.0000.0000.0000.000
268A367VAL00.0200.01418.5790.0120.0120.0000.0000.0000.000
269A368PRO00.0630.02918.709-0.039-0.0390.0000.0000.0000.000
270A369ARG10.9450.98113.3000.6150.6150.0000.0000.0000.000
271A370LEU00.0050.00615.454-0.058-0.0580.0000.0000.0000.000
272A371ALA00.0630.02115.376-0.013-0.0130.0000.0000.0000.000
273A372GLU-1-0.888-0.92411.435-0.788-0.7880.0000.0000.0000.000
274A373ARG10.8240.90111.8760.4160.4160.0000.0000.0000.000
275A374LEU00.004-0.01213.956-0.013-0.0130.0000.0000.0000.000
276A375THR00.0240.0008.9160.0380.0380.0000.0000.0000.000
277A376THR0-0.020-0.0149.323-0.101-0.1010.0000.0000.0000.000
278A377GLU-1-0.825-0.91810.346-0.492-0.4920.0000.0000.0000.000
279A378LEU00.0100.01612.7800.0620.0620.0000.0000.0000.000
280A379ILE00.0050.0096.9700.0690.0690.0000.0000.0000.000
281A380MET0-0.010-0.01510.0080.0740.0740.0000.0000.0000.000
282A381HIS0-0.053-0.01211.7360.1100.1100.0000.0000.0000.000
283A382ILE00.0460.01112.4530.0630.0630.0000.0000.0000.000
284A383GLN0-0.009-0.0179.0210.0890.0890.0000.0000.0000.000
285A384LYS10.9110.97112.3330.3300.3300.0000.0000.0000.000
286A385SER0-0.024-0.02115.6540.0380.0380.0000.0000.0000.000
287A386LEU00.0140.01612.4220.0240.0240.0000.0000.0000.000
288A387PRO00.0230.02016.0320.0240.0240.0000.0000.0000.000
289A388LEU00.017-0.00318.8520.0110.0110.0000.0000.0000.000
290A389LEU00.0060.02617.9800.0040.0040.0000.0000.0000.000
291A390GLU-1-0.853-0.93419.2930.1350.1350.0000.0000.0000.000
292A391GLY0-0.027-0.02121.3620.0060.0060.0000.0000.0000.000
293A392GLN00.0720.02424.2180.0020.0020.0000.0000.0000.000
294A393ILE0-0.0030.01421.5980.0010.0010.0000.0000.0000.000
295A394ARG10.8810.94123.378-0.086-0.0860.0000.0000.0000.000
296A395GLU-1-0.935-0.97127.3510.0100.0100.0000.0000.0000.000
297A396SER0-0.025-0.02028.810-0.004-0.0040.0000.0000.0000.000
298A397HIS00.0170.01429.189-0.003-0.0030.0000.0000.0000.000
299A398GLN0-0.0230.01131.075-0.003-0.0030.0000.0000.0000.000
300A399LYS10.9700.98033.499-0.015-0.0150.0000.0000.0000.000
301A400ALA0-0.0180.00033.985-0.002-0.0020.0000.0000.0000.000
302A401THR0-0.011-0.03734.2700.0020.0020.0000.0000.0000.000
303A402GLU-1-0.931-0.97236.8680.0210.0210.0000.0000.0000.000
304A403GLU-1-0.882-0.95538.9870.0110.0110.0000.0000.0000.000
305A404LEU0-0.014-0.01638.844-0.001-0.0010.0000.0000.0000.000
306A405ARG10.9150.96038.653-0.043-0.0430.0000.0000.0000.000
307A406ARG10.8090.92242.823-0.015-0.0150.0000.0000.0000.000
308A407CYS0-0.050-0.01644.331-0.002-0.0020.0000.0000.0000.000
309A408GLY00.012-0.01744.7510.0010.0010.0000.0000.0000.000
310A409ALA0-0.0270.00646.4190.0020.0020.0000.0000.0000.000
311A410ASP-1-0.809-0.89747.0590.0300.0300.0000.0000.0000.000
312A411ILE0-0.055-0.04146.503-0.001-0.0010.0000.0000.0000.000
313A412PRO0-0.035-0.00350.6550.0000.0000.0000.0000.0000.000
314A413SER0-0.016-0.02452.1040.0000.0000.0000.0000.0000.000
315A414GLN00.0540.01153.869-0.001-0.0010.0000.0000.0000.000
316A415GLU-1-0.821-0.90757.2990.0220.0220.0000.0000.0000.000
317A416ALA00.008-0.01258.294-0.001-0.0010.0000.0000.0000.000
318A417ASP-1-0.823-0.91653.5470.0350.0350.0000.0000.0000.000
319A418LYS10.8190.92055.990-0.022-0.0220.0000.0000.0000.000
320A419MET0-0.037-0.02257.422-0.002-0.0020.0000.0000.0000.000
321A420PHE0-0.0090.00456.469-0.001-0.0010.0000.0000.0000.000
322A421PHE00.0630.03653.353-0.001-0.0010.0000.0000.0000.000
323A422LEU0-0.028-0.01657.038-0.001-0.0010.0000.0000.0000.000
324A423ILE00.000-0.00260.030-0.001-0.0010.0000.0000.0000.000
325A424GLU-1-0.915-0.95855.1720.0300.0300.0000.0000.0000.000
326A425LYS10.8700.94254.765-0.021-0.0210.0000.0000.0000.000
327A426ILE00.0050.00458.978-0.001-0.0010.0000.0000.0000.000
328A427LYS10.9320.98461.003-0.022-0.0220.0000.0000.0000.000
329A428MET0-0.040-0.03256.2150.0000.0000.0000.0000.0000.000
330A429PHE00.0420.01960.186-0.001-0.0010.0000.0000.0000.000
331A430ASN00.0560.00562.183-0.002-0.0020.0000.0000.0000.000
332A431GLN0-0.026-0.00859.5840.0000.0000.0000.0000.0000.000
333A432ASP-1-0.841-0.90859.3900.0170.0170.0000.0000.0000.000
334A433ILE0-0.030-0.01062.764-0.001-0.0010.0000.0000.0000.000
335A434GLU-1-0.797-0.89566.2510.0140.0140.0000.0000.0000.000
336A435LYS10.9000.96059.257-0.019-0.0190.0000.0000.0000.000
337A436LEU0-0.064-0.02564.292-0.001-0.0010.0000.0000.0000.000
338A437VAL0-0.078-0.03066.989-0.001-0.0010.0000.0000.0000.000
339A438GLU-1-0.860-0.92468.4180.0130.0130.0000.0000.0000.000
340A439GLY0-0.051-0.00867.9190.0000.0000.0000.0000.0000.000
341A440GLU-1-1.004-0.99464.5080.0160.0160.0000.0000.0000.000
342A441GLU-1-0.894-0.95962.1650.0100.0100.0000.0000.0000.000
343A442VAL0-0.042-0.03555.9090.0000.0000.0000.0000.0000.000
344A443VAL0-0.0140.00058.9700.0000.0000.0000.0000.0000.000
345A444ARG10.9080.94653.568-0.006-0.0060.0000.0000.0000.000
346A445GLU-1-0.873-0.94855.2430.0060.0060.0000.0000.0000.000
347A446ASN0-0.059-0.02957.208-0.001-0.0010.0000.0000.0000.000
348A447GLU-1-0.897-0.92859.5000.0050.0050.0000.0000.0000.000
349A448THR0-0.005-0.00861.7240.0010.0010.0000.0000.0000.000
350A449ARG10.9080.94561.927-0.011-0.0110.0000.0000.0000.000
351A450LEU00.0320.01766.101-0.001-0.0010.0000.0000.0000.000
352A451TYR00.0730.02968.689-0.001-0.0010.0000.0000.0000.000
353A452ASN0-0.011-0.02167.5840.0000.0000.0000.0000.0000.000
354A453LYS10.9731.00165.462-0.005-0.0050.0000.0000.0000.000
355A454ILE00.0560.03471.7470.0000.0000.0000.0000.0000.000
356A455ARG10.9110.96173.678-0.007-0.0070.0000.0000.0000.000
357A456GLU-1-0.979-0.98771.3290.0030.0030.0000.0000.0000.000
358A457ASP-1-0.828-0.91975.7670.0020.0020.0000.0000.0000.000
359A458PHE00.000-0.01377.9230.0000.0000.0000.0000.0000.000
360A459LYS10.9180.96775.107-0.004-0.0040.0000.0000.0000.000
361A460ASN00.0150.00977.4490.0000.0000.0000.0000.0000.000
362A461TRP00.0250.00781.4740.0000.0000.0000.0000.0000.000
363A462VAL00.0160.00783.5200.0000.0000.0000.0000.0000.000
364A463GLY00.0140.01084.2070.0000.0000.0000.0000.0000.000
365A464ILE0-0.004-0.00484.4580.0000.0000.0000.0000.0000.000
366A465LEU00.0230.02287.6280.0000.0000.0000.0000.0000.000
367A466ALA0-0.0150.04988.8230.0000.0000.0000.0000.0000.000
368A467THR00.0030.00188.7290.0000.0000.0000.0000.0000.000
369A468ASN0-0.013-0.02391.3420.0000.0000.0000.0000.0000.000
370A469THR0-0.019-0.05893.0280.0000.0000.0000.0000.0000.000
371A470GLN0-0.029-0.02392.1650.0000.0000.0000.0000.0000.000
372A471LYS10.9550.99195.6000.0000.0000.0000.0000.0000.000
373A472VAL00.0140.00197.3800.0000.0000.0000.0000.0000.000
374A473LYS10.9610.99898.899-0.001-0.0010.0000.0000.0000.000
375A474ASN0-0.002-0.01398.7360.0000.0000.0000.0000.0000.000
376A475ILE0-0.026-0.005100.3080.0000.0000.0000.0000.0000.000
377A476ILE00.0060.002103.3340.0000.0000.0000.0000.0000.000
378A477HIS0-0.055-0.014104.6590.0000.0000.0000.0000.0000.000
379A478GLU-1-0.896-0.959105.8300.0000.0000.0000.0000.0000.000
380A479GLU-1-0.970-0.987107.6250.0000.0000.0000.0000.0000.000
381A480VAL0-0.031-0.020109.1670.0000.0000.0000.0000.0000.000
382A481GLU-1-0.833-0.908110.3730.0000.0000.0000.0000.0000.000
383A482LYS10.9040.961112.0640.0000.0000.0000.0000.0000.000
384A483TYR0-0.075-0.066112.2520.0000.0000.0000.0000.0000.000
385A484GLU-1-0.872-0.924114.5420.0010.0010.0000.0000.0000.000
386A485LYS10.8260.909114.9800.0000.0000.0000.0000.0000.000
387A486GLN0-0.098-0.039117.2340.0000.0000.0000.0000.0000.000
388A487ALA0-0.019-0.011119.9900.0000.0000.0000.0000.0000.000
389A488ALA00.0370.021122.0940.0000.0000.0000.0000.0000.000
390A489ALA0-0.025-0.013123.6710.0000.0000.0000.0000.0000.000
391A490ALA0-0.025-0.010126.8600.0000.0000.0000.0000.0000.000
392A491GLU-1-0.941-0.963128.2130.0010.0010.0000.0000.0000.000
393A492LEU0-0.020-0.020125.6950.0000.0000.0000.0000.0000.000
394A493LEU0-0.037-0.016127.1370.0000.0000.0000.0000.0000.000
395A494GLY0-0.0210.023123.8640.0000.0000.0000.0000.0000.000
396A495PHE00.028-0.024120.7820.0000.0000.0000.0000.0000.000
397A496VAL0-0.012-0.011117.5680.0000.0000.0000.0000.0000.000
398A497ASN0-0.035-0.009115.0610.0000.0000.0000.0000.0000.000
399A498TYR00.1000.052114.4130.0000.0000.0000.0000.0000.000
400A499LYS10.8560.896110.239-0.002-0.0020.0000.0000.0000.000
401A500THR00.0300.007110.5350.0000.0000.0000.0000.0000.000
402A501PHE00.0650.022106.7800.0000.0000.0000.0000.0000.000
403A502GLU-1-0.790-0.857106.5360.0020.0020.0000.0000.0000.000
404A503ILE00.0020.001105.2550.0000.0000.0000.0000.0000.000
405A504ILE00.0130.015103.5500.0000.0000.0000.0000.0000.000
406A505VAL0-0.009-0.008101.3390.0000.0000.0000.0000.0000.000
407A506HIS00.0160.012100.5680.0000.0000.0000.0000.0000.000
408A507GLN0-0.027-0.01999.8660.0000.0000.0000.0000.0000.000
409A508TYR0-0.049-0.02594.7040.0000.0000.0000.0000.0000.000
410A509ILE00.0070.00695.9170.0000.0000.0000.0000.0000.000
411A510GLN00.0360.01395.0130.0000.0000.0000.0000.0000.000
412A511GLN0-0.084-0.04794.1370.0000.0000.0000.0000.0000.000
413A512LEU0-0.050-0.02090.8910.0000.0000.0000.0000.0000.000
414A513VAL0-0.0170.00290.1140.0000.0000.0000.0000.0000.000
415A514GLU-1-0.851-0.93688.8960.0010.0010.0000.0000.0000.000
416A515PRO0-0.032-0.00986.1780.0000.0000.0000.0000.0000.000
417A516ALA00.0170.01384.8240.0000.0000.0000.0000.0000.000
418A517LEU00.0330.02284.3370.0000.0000.0000.0000.0000.000
419A518SER0-0.0020.00082.7010.0000.0000.0000.0000.0000.000
420A519MET0-0.072-0.01480.0250.0000.0000.0000.0000.0000.000
421A520LEU0-0.014-0.01179.4380.0000.0000.0000.0000.0000.000
422A521GLN0-0.008-0.00178.0770.0010.0010.0000.0000.0000.000
423A522LYS10.9160.95874.531-0.001-0.0010.0000.0000.0000.000
424A523ALA0-0.009-0.01174.9330.0000.0000.0000.0000.0000.000
425A524MET0-0.003-0.00774.3620.0000.0000.0000.0000.0000.000
426A525GLU-1-0.873-0.93073.3020.0010.0010.0000.0000.0000.000
427A526ILE0-0.056-0.02668.0440.0000.0000.0000.0000.0000.000
428A527ILE00.015-0.00869.3840.0000.0000.0000.0000.0000.000
429A528GLN00.0300.02669.6240.0000.0000.0000.0000.0000.000
430A529GLN0-0.059-0.03064.4880.0000.0000.0000.0000.0000.000
431A530ALA0-0.016-0.00965.2560.0000.0000.0000.0000.0000.000
432A531PHE00.0490.00564.7290.0010.0010.0000.0000.0000.000
433A532ILE00.0060.00964.2720.0010.0010.0000.0000.0000.000
434A533ASN0-0.0050.00361.3880.0000.0000.0000.0000.0000.000
435A534VAL0-0.0040.00160.5150.0010.0010.0000.0000.0000.000
436A535ALA0-0.002-0.00760.5780.0010.0010.0000.0000.0000.000
437A536LYS10.9720.99456.909-0.006-0.0060.0000.0000.0000.000
438A537LYS10.8910.94254.971-0.015-0.0150.0000.0000.0000.000
439A538HIS0-0.096-0.07455.8740.0010.0010.0000.0000.0000.000
440A539PHE0-0.055-0.03157.1140.0020.0020.0000.0000.0000.000
441A540GLY00.0290.02455.457-0.001-0.0010.0000.0000.0000.000
442A541GLU-1-0.871-0.91250.5940.0170.0170.0000.0000.0000.000
443A542PHE00.0210.01154.0810.0000.0000.0000.0000.0000.000
444A543PHE00.0670.03357.510-0.001-0.0010.0000.0000.0000.000
445A544ASN00.0330.00159.942-0.001-0.0010.0000.0000.0000.000
446A545LEU00.0160.01360.1750.0000.0000.0000.0000.0000.000
447A546ASN00.0180.00560.7400.0000.0000.0000.0000.0000.000
448A547GLN0-0.054-0.02762.763-0.001-0.0010.0000.0000.0000.000
449A548THR0-0.017-0.00665.7020.0000.0000.0000.0000.0000.000
450A549VAL00.0160.00964.1090.0000.0000.0000.0000.0000.000
451A550GLN00.0210.00364.0320.0000.0000.0000.0000.0000.000
452A551SER00.0130.01967.863-0.001-0.0010.0000.0000.0000.000
453A552THR0-0.021-0.00770.3180.0000.0000.0000.0000.0000.000
454A553ILE0-0.030-0.02266.9810.0000.0000.0000.0000.0000.000
455A554GLU-1-0.855-0.92371.4030.0040.0040.0000.0000.0000.000
456A555ASP-1-0.875-0.94473.5440.0060.0060.0000.0000.0000.000
457A556ILE0-0.080-0.04473.3030.0000.0000.0000.0000.0000.000
458A557LYS10.9110.97173.769-0.004-0.0040.0000.0000.0000.000
459A558VAL00.0250.06376.2430.0000.0000.0000.0000.0000.000
460A559LYS10.9190.95679.125-0.008-0.0080.0000.0000.0000.000
461A560HIS0-0.041-0.02778.5210.0000.0000.0000.0000.0000.000
462A561THR00.029-0.03878.9670.0000.0000.0000.0000.0000.000
463A562ALA00.0170.01981.3500.0000.0000.0000.0000.0000.000
464A563LYS10.8730.94082.154-0.008-0.0080.0000.0000.0000.000
465A564ALA00.0330.01982.3550.0000.0000.0000.0000.0000.000
466A565GLU-1-0.870-0.93984.4760.0030.0030.0000.0000.0000.000
467A566ASN0-0.030-0.02286.6190.0000.0000.0000.0000.0000.000
468A567MET0-0.049-0.02787.2120.0000.0000.0000.0000.0000.000
469A568ILE00.0240.02384.7820.0000.0000.0000.0000.0000.000
470A569GLN00.014-0.00489.2310.0000.0000.0000.0000.0000.000
471A570LEU0-0.042-0.02892.0910.0000.0000.0000.0000.0000.000
472A571GLN00.0240.00791.0260.0000.0000.0000.0000.0000.000
473A572PHE00.0280.00089.9140.0000.0000.0000.0000.0000.000
474A573ARG10.9320.97494.313-0.004-0.0040.0000.0000.0000.000
475A574MET0-0.057-0.02194.1720.0000.0000.0000.0000.0000.000
476A575GLU-1-0.791-0.86195.0280.0040.0040.0000.0000.0000.000
477A576GLN0-0.053-0.01898.0750.0000.0000.0000.0000.0000.000
478A577MET0-0.058-0.030100.8610.0000.0000.0000.0000.0000.000
479A578VAL0-0.033-0.002101.5730.0000.0000.0000.0000.0000.000
480A579PHE00.0060.013102.9670.0000.0000.0000.0000.0000.000
481A622SER0-0.029-0.026115.1010.0000.0000.0000.0000.0000.000
482A623PHE00.0280.009115.1030.0000.0000.0000.0000.0000.000
483A624THR00.0330.020109.8130.0000.0000.0000.0000.0000.000
484A625GLU-1-0.891-0.947110.0480.0020.0020.0000.0000.0000.000
485A626ILE00.0560.021109.5650.0000.0000.0000.0000.0000.000
486A627GLY00.0440.021107.3300.0000.0000.0000.0000.0000.000
487A628ILE0-0.031-0.009105.4560.0000.0000.0000.0000.0000.000
488A629HIS0-0.023-0.014104.7280.0000.0000.0000.0000.0000.000
489A630LEU00.0400.015104.4870.0000.0000.0000.0000.0000.000
490A631ASN00.0210.012101.5740.0000.0000.0000.0000.0000.000
491A632ALA0-0.019-0.004100.1410.0000.0000.0000.0000.0000.000
492A633TYR00.0260.01699.7200.0000.0000.0000.0000.0000.000
493A634PHE00.0350.00998.2270.0000.0000.0000.0000.0000.000
494A635LEU0-0.033-0.00994.0950.0000.0000.0000.0000.0000.000
495A636GLU-1-0.911-0.96894.8090.0050.0050.0000.0000.0000.000
496A637THR0-0.001-0.01594.9550.0000.0000.0000.0000.0000.000
497A638SER0-0.042-0.00192.0160.0000.0000.0000.0000.0000.000
498A639LYS10.9380.95890.493-0.004-0.0040.0000.0000.0000.000
499A640ARG10.8290.87889.968-0.004-0.0040.0000.0000.0000.000
500A641LEU00.0430.01290.4280.0000.0000.0000.0000.0000.000
501A642ALA0-0.049-0.02286.9160.0000.0000.0000.0000.0000.000
502A643ASN0-0.076-0.03985.5920.0000.0000.0000.0000.0000.000
503A644GLN00.0250.02785.6820.0000.0000.0000.0000.0000.000
504A645ILE00.016-0.00284.6730.0000.0000.0000.0000.0000.000
505A646PRO00.002-0.01481.3430.0000.0000.0000.0000.0000.000
506A647PHE00.0030.01081.3780.0000.0000.0000.0000.0000.000
507A648ILE0-0.0050.01082.4650.0000.0000.0000.0000.0000.000
508A649ILE00.0200.00378.7760.0000.0000.0000.0000.0000.000
509A650GLN0-0.012-0.01077.3260.0010.0010.0000.0000.0000.000
510A651TYR0-0.035-0.01177.8390.0000.0000.0000.0000.0000.000
511A652PHE00.021-0.00979.3500.0000.0000.0000.0000.0000.000
512A653MET0-0.031-0.01076.2870.0000.0000.0000.0000.0000.000
513A654LEU0-0.019-0.01072.1400.0000.0000.0000.0000.0000.000
514A655ARG10.8260.91372.540-0.012-0.0120.0000.0000.0000.000
515A656GLU-1-0.876-0.92875.4650.0110.0110.0000.0000.0000.000
516A657ASN0-0.024-0.00573.4400.0010.0010.0000.0000.0000.000
517A658GLY00.0540.02371.6400.0000.0000.0000.0000.0000.000
518A659ASP-1-0.845-0.93171.8170.0130.0130.0000.0000.0000.000
519A660SER0-0.089-0.05973.7710.0010.0010.0000.0000.0000.000
520A661LEU0-0.0010.00668.1660.0000.0000.0000.0000.0000.000
521A662GLN0-0.016-0.01368.4370.0010.0010.0000.0000.0000.000
522A663LYS10.9400.96170.196-0.012-0.0120.0000.0000.0000.000
523A664ALA00.0270.02171.8960.0000.0000.0000.0000.0000.000
524A665MET0-0.037-0.01264.7060.0000.0000.0000.0000.0000.000
525A666MET0-0.057-0.03667.9100.0010.0010.0000.0000.0000.000
526A667GLN0-0.020-0.00169.5660.0000.0000.0000.0000.0000.000
527A668ILE0-0.0120.00166.3200.0000.0000.0000.0000.0000.000
528A669LEU0-0.050-0.01865.2990.0000.0000.0000.0000.0000.000
529A670GLN00.0100.03667.5140.0000.0000.0000.0000.0000.000
530A671GLU-1-0.928-0.95069.6250.0150.0150.0000.0000.0000.000
531A672LYS11.0210.99864.619-0.022-0.0220.0000.0000.0000.000
532A673ASN0-0.003-0.00665.5440.0010.0010.0000.0000.0000.000
533A674ARG10.9620.99266.393-0.012-0.0120.0000.0000.0000.000
534A675TYR0-0.033-0.05461.8160.0000.0000.0000.0000.0000.000
535A676SER0-0.012-0.01360.1860.0000.0000.0000.0000.0000.000
536A677TRP00.0160.03360.4460.0000.0000.0000.0000.0000.000
537A678LEU0-0.027-0.01662.122-0.001-0.0010.0000.0000.0000.000
538A679LEU0-0.028-0.01957.082-0.001-0.0010.0000.0000.0000.000
539A680GLN0-0.038-0.00355.8800.0010.0010.0000.0000.0000.000
540A681GLU-1-0.891-0.95550.7630.0190.0190.0000.0000.0000.000
541A682GLN00.0410.01751.7990.0000.0000.0000.0000.0000.000
542A683SER0-0.064-0.03151.169-0.001-0.0010.0000.0000.0000.000
543A684GLU-1-0.919-0.95748.6260.0020.0020.0000.0000.0000.000
544A685THR0-0.046-0.07846.8590.0000.0000.0000.0000.0000.000
545A686ALA00.0700.04746.0740.0020.0020.0000.0000.0000.000
546A687THR00.002-0.00643.4480.0030.0030.0000.0000.0000.000
547A688LYS10.9550.98541.612-0.008-0.0080.0000.0000.0000.000
548A689ARG10.9190.97541.259-0.023-0.0230.0000.0000.0000.000
549A690ARG10.8860.93839.512-0.017-0.0170.0000.0000.0000.000
550A691ILE00.0150.00637.3120.0030.0030.0000.0000.0000.000
551A692LEU0-0.012-0.01036.6380.0010.0010.0000.0000.0000.000
552A693LYS10.9871.00236.101-0.043-0.0430.0000.0000.0000.000
553A694GLU-1-0.879-0.93734.8260.0330.0330.0000.0000.0000.000
554A695ARG10.9000.96131.975-0.011-0.0110.0000.0000.0000.000
555A696ILE00.0190.01231.2180.0040.0040.0000.0000.0000.000
556A697TYR00.0220.01931.0270.0060.0060.0000.0000.0000.000
557A698ARG10.9340.97728.530-0.015-0.0150.0000.0000.0000.000
558A699LEU00.0060.00926.9490.0060.0060.0000.0000.0000.000
559A700THR0-0.106-0.08226.3030.0100.0100.0000.0000.0000.000
560A701GLN00.0110.00025.7840.0200.0200.0000.0000.0000.000
561A702ALA00.0280.02222.7070.0150.0150.0000.0000.0000.000
562A703ARG10.9180.96121.496-0.140-0.1400.0000.0000.0000.000
563A704HIS00.0300.01922.0230.0160.0160.0000.0000.0000.000
564A705ALA00.0670.03119.3650.0280.0280.0000.0000.0000.000
565A706LEU0-0.021-0.01116.4740.0310.0310.0000.0000.0000.000
566A707CYS0-0.066-0.04017.2380.0290.0290.0000.0000.0000.000
567A708GLN00.0150.01118.0130.0060.0060.0000.0000.0000.000
568A709PHE0-0.0250.0289.7850.0640.0640.0000.0000.0000.000
569A710SER0-0.094-0.04513.0230.0640.0640.0000.0000.0000.000
570A711SER0-0.059-0.05913.3120.0670.0670.0000.0000.0000.000