Manual

About

FMODB

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

Last updated: 2024-04-05

All entries: 36946

Number of unique PDB entries: 7781

tag_button

FMODB ID: M99LZ

Calculation Name: 4OPF-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4OPF

Chain ID: A

ChEMBL ID:

UniProt ID: B2WW42

Base Structure: X-ray

Registration Date: 2023-09-27

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 OptAll
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 372
LigandCharge
Software ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)
Total energy (hartree)
FMO2-HF: Electronic energy -5740838.090472
FMO2-HF: Nuclear repulsion 5605533.515846
FMO2-HF: Total energy -135304.574625
FMO2-MP2: Total energy -135703.227166


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:6120:PRO)


Summations of interaction energy for fragment #1(A:6120:PRO)
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.
-33.352-27.97312.297-8.123-9.5540.028
Interaction energy analysis for fragmet #1(A:6120:PRO)
Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE
Single fragment Multi fragments
Fragment list
Charge [e] FCHARGE : 0 / q_Mulliken : 0.010 / q_NPA : -0.001
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].
3A6122ASP-1-0.782-0.8603.854-3.289-1.256-0.024-0.893-1.116-0.001
4A6123ILE0-0.0180.0056.2740.2090.2090.0000.0000.0000.000
5A6124ALA00.0080.0189.374-0.011-0.0110.0000.0000.0000.000
6A6125VAL0-0.001-0.01412.6450.0820.0820.0000.0000.0000.000
7A6126VAL00.005-0.00815.350-0.032-0.0320.0000.0000.0000.000
8A6127GLY00.0060.00418.039-0.009-0.0090.0000.0000.0000.000
9A6128MET0-0.100-0.04219.8090.0160.0160.0000.0000.0000.000
10A6129SER0-0.005-0.03422.001-0.016-0.0160.0000.0000.0000.000
11A6130GLY00.013-0.00624.4880.0150.0150.0000.0000.0000.000
12A6131ARG10.7380.85826.969-0.056-0.0560.0000.0000.0000.000
13A6132PHE00.018-0.00125.0320.0110.0110.0000.0000.0000.000
14A6133PRO00.0520.02531.006-0.006-0.0060.0000.0000.0000.000
15A6134GLY00.0250.01133.657-0.003-0.0030.0000.0000.0000.000
16A6135ALA0-0.058-0.02731.057-0.006-0.0060.0000.0000.0000.000
17A6136PRO00.0470.01732.1390.0060.0060.0000.0000.0000.000
18A6137ASP-1-0.820-0.90330.5350.0020.0020.0000.0000.0000.000
19A6138LEU00.0480.01523.890-0.001-0.0010.0000.0000.0000.000
20A6139ASP-1-0.847-0.88127.674-0.039-0.0390.0000.0000.0000.000
21A6140ALA0-0.034-0.02629.833-0.003-0.0030.0000.0000.0000.000
22A6141TYR0-0.024-0.02624.2780.0000.0000.0000.0000.0000.000
23A6142TRP00.0340.00724.266-0.002-0.0020.0000.0000.0000.000
24A6143ARG10.8290.91928.1950.0180.0180.0000.0000.0000.000
25A6144LEU0-0.025-0.00630.997-0.002-0.0020.0000.0000.0000.000
26A6145LEU00.007-0.00525.6810.0000.0000.0000.0000.0000.000
27A6146SER0-0.044-0.05128.631-0.004-0.0040.0000.0000.0000.000
28A6147GLU-1-0.796-0.87830.022-0.019-0.0190.0000.0000.0000.000
29A6148GLY0-0.019-0.00632.0750.0010.0010.0000.0000.0000.000
30A6149ARG10.7870.87533.1730.0090.0090.0000.0000.0000.000
31A6150SER0-0.022-0.03733.5200.0030.0030.0000.0000.0000.000
32A6151ALA0-0.0150.00334.850-0.003-0.0030.0000.0000.0000.000
33A6152ILE0-0.064-0.01834.9860.0040.0040.0000.0000.0000.000
34A6153ALA0-0.026-0.00937.692-0.002-0.0020.0000.0000.0000.000
35A6169GLY00.033-0.00435.907-0.001-0.0010.0000.0000.0000.000
36A6170LEU0-0.010-0.00635.3600.0060.0060.0000.0000.0000.000
37A6171LEU0-0.017-0.00932.172-0.004-0.0040.0000.0000.0000.000
38A6172ASP-1-0.899-0.94336.3790.0290.0290.0000.0000.0000.000
39A6173LEU0-0.077-0.04935.240-0.002-0.0020.0000.0000.0000.000
40A6174GLU-1-0.890-0.94039.1810.0230.0230.0000.0000.0000.000
41A6175GLY0-0.026-0.00540.587-0.001-0.0010.0000.0000.0000.000
42A6176PHE0-0.026-0.02535.5690.0020.0020.0000.0000.0000.000
43A6177ASP-1-0.775-0.89939.1600.0290.0290.0000.0000.0000.000
44A6178PRO0-0.006-0.01339.5640.0020.0020.0000.0000.0000.000
45A6179GLY00.0310.03440.6040.0020.0020.0000.0000.0000.000
46A6180HIS0-0.036-0.03035.853-0.004-0.0040.0000.0000.0000.000
47A6181PHE0-0.040-0.02132.5910.0010.0010.0000.0000.0000.000
48A6182HIS0-0.038-0.01737.0340.0040.0040.0000.0000.0000.000
49A6183LEU0-0.0230.00637.1320.0030.0030.0000.0000.0000.000
50A6184SER0-0.030-0.05641.274-0.005-0.0050.0000.0000.0000.000
51A6185ASP-1-0.756-0.87143.6710.0400.0400.0000.0000.0000.000
52A6186ALA0-0.015-0.00145.3680.0010.0010.0000.0000.0000.000
53A6187ASP-1-0.820-0.87141.3270.0610.0610.0000.0000.0000.000
54A6188ALA0-0.010-0.01640.4750.0040.0040.0000.0000.0000.000
55A6189ALA0-0.017-0.00441.2930.0020.0020.0000.0000.0000.000
56A6190ALA0-0.0090.00942.8500.0020.0020.0000.0000.0000.000
57A6191MET0-0.014-0.00735.4840.0050.0050.0000.0000.0000.000
58A6192ASP-1-0.782-0.84634.1850.1010.1010.0000.0000.0000.000
59A6193PRO00.0700.02535.8510.0010.0010.0000.0000.0000.000
60A6194GLN0-0.009-0.03331.2920.0010.0010.0000.0000.0000.000
61A6195ALA0-0.015-0.01231.4310.0040.0040.0000.0000.0000.000
62A6196LEU0-0.0140.00532.389-0.001-0.0010.0000.0000.0000.000
63A6197LEU00.0200.01331.068-0.004-0.0040.0000.0000.0000.000
64A6198LEU0-0.008-0.00926.232-0.002-0.0020.0000.0000.0000.000
65A6199LEU0-0.0250.01628.8140.0000.0000.0000.0000.0000.000
66A6200GLU-1-0.743-0.84830.9020.0380.0380.0000.0000.0000.000
67A6201GLU-1-0.750-0.85727.3900.0370.0370.0000.0000.0000.000
68A6202THR0-0.019-0.02725.1440.0020.0020.0000.0000.0000.000
69A6203LEU00.0060.02226.839-0.006-0.0060.0000.0000.0000.000
70A6204PHE0-0.011-0.01629.062-0.010-0.0100.0000.0000.0000.000
71A6205ALA0-0.0020.00423.313-0.011-0.0110.0000.0000.0000.000
72A6206PHE0-0.005-0.00623.582-0.007-0.0070.0000.0000.0000.000
73A6207CYS0-0.020-0.00125.950-0.010-0.0100.0000.0000.0000.000
74A6208ASP-1-0.727-0.84023.326-0.042-0.0420.0000.0000.0000.000
75A6209ALA0-0.010-0.00822.222-0.015-0.0150.0000.0000.0000.000
76A6210GLY00.0010.00523.486-0.014-0.0140.0000.0000.0000.000
77A6211TYR0-0.125-0.07221.5130.0020.0020.0000.0000.0000.000
78A6212ALA00.0390.01626.9480.0070.0070.0000.0000.0000.000
79A6213PRO00.019-0.01029.0150.0030.0030.0000.0000.0000.000
80A6214ASP-1-0.893-0.95529.5480.0370.0370.0000.0000.0000.000
81A6215GLU-1-0.846-0.89327.252-0.019-0.0190.0000.0000.0000.000
82A6216LEU0-0.045-0.03423.2530.0000.0000.0000.0000.0000.000
83A6217LYS10.8660.93826.418-0.039-0.0390.0000.0000.0000.000
84A6218GLY0-0.009-0.00928.890-0.007-0.0070.0000.0000.0000.000
85A6219ARG10.8050.90322.357-0.034-0.0340.0000.0000.0000.000
86A6220GLY00.0280.02321.8450.0130.0130.0000.0000.0000.000
87A6221ILE0-0.037-0.02620.0840.0250.0250.0000.0000.0000.000
88A6222GLY00.0480.02819.323-0.003-0.0030.0000.0000.0000.000
89A6223VAL0-0.055-0.02320.371-0.021-0.0210.0000.0000.0000.000
90A6224TYR00.0240.01217.4430.0140.0140.0000.0000.0000.000
91A6225VAL00.005-0.00120.382-0.011-0.0110.0000.0000.0000.000
92A6226GLY00.0210.00422.3280.0110.0110.0000.0000.0000.000
93A6227GLY00.007-0.01423.241-0.023-0.0230.0000.0000.0000.000
94A6228ARG10.8550.89927.080-0.139-0.1390.0000.0000.0000.000
95A6229SER0-0.019-0.01930.388-0.012-0.0120.0000.0000.0000.000
96A6230ARG10.8500.92332.558-0.086-0.0860.0000.0000.0000.000
97A6249GLY00.0560.02034.422-0.002-0.0020.0000.0000.0000.000
98A6250GLN00.0280.00831.7070.0040.0040.0000.0000.0000.000
99A6251ASN00.021-0.00126.8160.0150.0150.0000.0000.0000.000
100A6252TYR0-0.015-0.03629.0020.0040.0040.0000.0000.0000.000
101A6253LEU0-0.0110.00028.242-0.005-0.0050.0000.0000.0000.000
102A6254ALA00.0210.02524.968-0.003-0.0030.0000.0000.0000.000
103A6255ALA00.0180.00126.746-0.008-0.0080.0000.0000.0000.000
104A6256ASN00.029-0.00329.270-0.008-0.0080.0000.0000.0000.000
105A6257LEU00.0010.01025.735-0.010-0.0100.0000.0000.0000.000
106A6258SER00.0320.01425.635-0.003-0.0030.0000.0000.0000.000
107A6259HIS0-0.028-0.00327.981-0.005-0.0050.0000.0000.0000.000
108A6260HIS00.0040.01131.490-0.010-0.0100.0000.0000.0000.000
109A6261PHE0-0.032-0.02527.981-0.009-0.0090.0000.0000.0000.000
110A6262ASP-1-0.772-0.85828.8650.0750.0750.0000.0000.0000.000
111A6263LEU0-0.039-0.00123.9110.0000.0000.0000.0000.0000.000
112A6264ARG10.7950.87425.257-0.090-0.0900.0000.0000.0000.000
113A6265GLY00.0230.03221.5470.0080.0080.0000.0000.0000.000
114A6266PRO0-0.018-0.02119.452-0.015-0.0150.0000.0000.0000.000
115A6267SER00.0270.00621.9040.0010.0010.0000.0000.0000.000
116A6268THR0-0.060-0.02521.2460.0120.0120.0000.0000.0000.000
117A6269VAL00.0090.01523.241-0.001-0.0010.0000.0000.0000.000
118A6270VAL0-0.050-0.02820.5730.0180.0180.0000.0000.0000.000
119A6271ASP-1-0.746-0.85123.9710.1650.1650.0000.0000.0000.000
120A6272THR0-0.051-0.04621.9000.0160.0160.0000.0000.0000.000
121A6273ALA00.0300.00624.512-0.003-0.0030.0000.0000.0000.000
122A6274CYS0-0.0240.03223.2870.0090.0090.0000.0000.0000.000
123A6275SER00.0280.01919.6520.0030.0030.0000.0000.0000.000
124A6276SER0-0.039-0.01719.6300.0400.0400.0000.0000.0000.000
125A6277ALA00.0740.02619.9850.0310.0310.0000.0000.0000.000
126A6278LEU0-0.022-0.00315.1760.0240.0240.0000.0000.0000.000
127A6279VAL0-0.005-0.00915.1730.0970.0970.0000.0000.0000.000
128A6280ALA00.0040.00916.4120.0670.0670.0000.0000.0000.000
129A6281LEU00.0170.00812.5160.0350.0350.0000.0000.0000.000
130A6282HIS0-0.015-0.01111.7050.2120.2120.0000.0000.0000.000
131A6283HIS00.005-0.01012.2380.2200.2200.0000.0000.0000.000
132A6284ALA00.0360.02614.1670.0380.0380.0000.0000.0000.000
133A6285ALA0-0.012-0.0118.5690.0060.0060.0000.0000.0000.000
134A6286GLN0-0.071-0.0399.3600.7070.7070.0000.0000.0000.000
135A6287ALA00.0530.03111.0380.0470.0470.0000.0000.0000.000
136A6288LEU0-0.0120.00010.767-0.084-0.0840.0000.0000.0000.000
137A6289ARG10.8160.9091.985-26.300-28.17010.669-4.416-4.3840.056
138A6290SER0-0.073-0.0668.7080.0160.0160.0000.0000.0000.000
139A6291GLY00.0020.00811.369-0.133-0.1330.0000.0000.0000.000
140A6292ASP-1-0.902-0.91313.6120.5040.5040.0000.0000.0000.000
141A6293VAL0-0.054-0.03315.540-0.053-0.0530.0000.0000.0000.000
142A6294GLU-1-0.830-0.89015.5480.0810.0810.0000.0000.0000.000
143A6295ALA0-0.025-0.02516.132-0.042-0.0420.0000.0000.0000.000
144A6296ALA0-0.020-0.01015.4980.0380.0380.0000.0000.0000.000
145A6297VAL00.0400.02717.432-0.030-0.0300.0000.0000.0000.000
146A6298VAL0-0.024-0.01415.5350.0390.0390.0000.0000.0000.000
147A6299ALA00.0160.00318.951-0.035-0.0350.0000.0000.0000.000
148A6300GLY0-0.016-0.00321.6790.0310.0310.0000.0000.0000.000
149A6301VAL0-0.004-0.01123.637-0.020-0.0200.0000.0000.0000.000
150A6302THR0-0.027-0.02827.4810.0120.0120.0000.0000.0000.000
151A6303LEU00.0250.02030.437-0.007-0.0070.0000.0000.0000.000
152A6304LEU0-0.030-0.02134.1540.0070.0070.0000.0000.0000.000
153A6305PRO0-0.041-0.00636.585-0.006-0.0060.0000.0000.0000.000
154A6326HIS0-0.0180.00434.737-0.003-0.0030.0000.0000.0000.000
155A6327VAL00.0390.02029.2980.0050.0050.0000.0000.0000.000
156A6328PHE00.0310.00125.603-0.009-0.0090.0000.0000.0000.000
157A6329ASP-1-0.759-0.85031.5950.0120.0120.0000.0000.0000.000
158A6330ARG10.9410.95935.422-0.014-0.0140.0000.0000.0000.000
159A6331ARG10.7730.87038.374-0.015-0.0150.0000.0000.0000.000
160A6332ALA0-0.070-0.02334.2320.0010.0010.0000.0000.0000.000
161A6333ARG10.9550.97636.322-0.052-0.0520.0000.0000.0000.000
162A6334GLY00.0020.01733.6820.0020.0020.0000.0000.0000.000
163A6335PHE0-0.019-0.02230.460-0.007-0.0070.0000.0000.0000.000
164A6336THR0-0.009-0.00834.3490.0040.0040.0000.0000.0000.000
165A6337PRO0-0.015-0.00733.7850.0020.0020.0000.0000.0000.000
166A6338ALA0-0.0010.00232.064-0.007-0.0070.0000.0000.0000.000
167A6339GLU-1-0.801-0.88532.3580.0730.0730.0000.0000.0000.000
168A6340GLY0-0.024-0.02929.087-0.005-0.0050.0000.0000.0000.000
169A6341VAL0-0.029-0.00827.1860.0110.0110.0000.0000.0000.000
170A6342GLY00.0200.00423.844-0.015-0.0150.0000.0000.0000.000
171A6343VAL0-0.017-0.01322.2750.0230.0230.0000.0000.0000.000
172A6344LEU0-0.009-0.00716.549-0.024-0.0240.0000.0000.0000.000
173A6345LEU00.0050.01119.0380.0280.0280.0000.0000.0000.000
174A6346LEU0-0.032-0.01713.105-0.032-0.0320.0000.0000.0000.000
175A6347LYS10.9280.95414.0270.0960.0960.0000.0000.0000.000
176A6348PRO00.0550.02810.204-0.049-0.0490.0000.0000.0000.000
177A6349LEU00.0160.0009.258-0.004-0.0040.0000.0000.0000.000
178A6350ALA00.0200.00610.6960.0640.0640.0000.0000.0000.000
179A6351ALA00.0220.00712.4990.0510.0510.0000.0000.0000.000
180A6352ALA0-0.0230.00114.6220.0510.0510.0000.0000.0000.000
181A6353GLU-1-0.824-0.92613.860-0.459-0.4590.0000.0000.0000.000
182A6354ALA0-0.0080.00416.3500.0230.0230.0000.0000.0000.000
183A6355ALA0-0.035-0.00718.2450.0240.0240.0000.0000.0000.000
184A6356GLY0-0.0110.00720.1090.0190.0190.0000.0000.0000.000
185A6357ASP-1-0.764-0.86318.939-0.069-0.0690.0000.0000.0000.000
186A6358ARG10.8390.90520.0700.0390.0390.0000.0000.0000.000
187A6359VAL00.0290.00214.3570.0020.0020.0000.0000.0000.000
188A6360HIS0-0.045-0.02217.406-0.037-0.0370.0000.0000.0000.000
189A6361ALA00.0260.01814.388-0.010-0.0100.0000.0000.0000.000
190A6362VAL00.0070.0058.4300.0290.0290.0000.0000.0000.000
191A6363LEU00.0020.0088.063-0.038-0.0380.0000.0000.0000.000
192A6364LYS10.8270.9054.2042.2452.362-0.001-0.009-0.1070.000
193A6365GLY00.0240.0023.8160.1410.3900.002-0.093-0.1590.000
194A6366ILE0-0.0200.0015.864-0.410-0.4100.0000.0000.0000.000
195A6367ALA0-0.040-0.0098.9440.4890.4890.0000.0000.0000.000
196A6368VAL00.0610.02011.266-0.170-0.1700.0000.0000.0000.000
197A6369ASN0-0.089-0.04514.6660.0360.0360.0000.0000.0000.000
198A6370ASN00.008-0.00617.191-0.045-0.0450.0000.0000.0000.000
199A6371ASP-1-0.751-0.87120.9850.2310.2310.0000.0000.0000.000
200A6372GLY0-0.0020.01323.308-0.013-0.0130.0000.0000.0000.000
201A6373ARG10.9040.94925.272-0.163-0.1630.0000.0000.0000.000
202A6374THR00.0200.01727.364-0.007-0.0070.0000.0000.0000.000
203A6375ALA0-0.016-0.02229.782-0.003-0.0030.0000.0000.0000.000
204A6376GLY00.0190.00632.166-0.009-0.0090.0000.0000.0000.000
205A6377PRO00.0180.02231.0680.0080.0080.0000.0000.0000.000
206A6378ALA00.0620.03930.0150.0080.0080.0000.0000.0000.000
207A6379THR0-0.134-0.07430.265-0.011-0.0110.0000.0000.0000.000
208A6380PRO00.0470.01925.5250.0080.0080.0000.0000.0000.000
209A6381ASN0-0.0090.00023.517-0.019-0.0190.0000.0000.0000.000
210A6382PRO00.018-0.01022.5990.0170.0170.0000.0000.0000.000
211A6383ALA0-0.030-0.00320.969-0.001-0.0010.0000.0000.0000.000
212A6384ALA00.0090.01818.8530.0220.0220.0000.0000.0000.000
213A6385GLN00.0530.02517.6490.0270.0270.0000.0000.0000.000
214A6386ARG10.9690.99417.290-0.115-0.1150.0000.0000.0000.000
215A6387GLY00.0150.01114.9340.0050.0050.0000.0000.0000.000
216A6388VAL0-0.052-0.02413.1300.0840.0840.0000.0000.0000.000
217A6389MET00.0080.01512.1080.0760.0760.0000.0000.0000.000
218A6390ALA00.0590.03411.2290.0000.0000.0000.0000.0000.000
219A6391ARG10.9010.9546.361-1.761-1.7610.0000.0000.0000.000
220A6392ALA0-0.005-0.0097.3810.3970.3970.0000.0000.0000.000
221A6393LEU00.0620.0296.8320.1140.1140.0000.0000.0000.000
222A6394ALA0-0.030-0.0145.765-0.353-0.3530.0000.0000.0000.000
223A6395LYS10.7540.8713.050-4.125-3.0010.083-0.378-0.830-0.002
224A6396ALA00.0090.0072.582-0.0042.4551.384-1.816-2.026-0.022
225A6397GLY0-0.051-0.0182.789-2.757-1.5790.176-0.553-0.801-0.003
226A6398VAL0-0.034-0.0133.5890.1110.2000.0080.035-0.1310.000
227A6399ALA00.0230.0127.3890.1480.1480.0000.0000.0000.000
228A6400ALA0-0.003-0.00810.6140.0310.0310.0000.0000.0000.000
229A6401ASP-1-0.781-0.88213.238-0.189-0.1890.0000.0000.0000.000
230A6402ASP-1-0.840-0.91711.005-0.613-0.6130.0000.0000.0000.000
231A6403VAL0-0.058-0.02011.8760.0170.0170.0000.0000.0000.000
232A6404THR00.0310.02714.3640.0460.0460.0000.0000.0000.000
233A6405TYR00.019-0.00417.2590.0320.0320.0000.0000.0000.000
234A6406ILE0-0.004-0.00516.863-0.003-0.0030.0000.0000.0000.000
235A6407GLU-1-0.765-0.86218.4160.0400.0400.0000.0000.0000.000
236A6408THR0-0.039-0.05219.3570.0250.0250.0000.0000.0000.000
237A6409ASN00.0350.01221.8530.0080.0080.0000.0000.0000.000
238A6410ALA0-0.056-0.01423.135-0.003-0.0030.0000.0000.0000.000
239A6411ALA00.0110.00026.595-0.002-0.0020.0000.0000.0000.000
240A6412GLY00.0120.00028.743-0.003-0.0030.0000.0000.0000.000
241A6413SER0-0.002-0.02531.738-0.003-0.0030.0000.0000.0000.000
242A6414GLN00.0680.02731.9260.0010.0010.0000.0000.0000.000
243A6415ILE00.0380.02731.044-0.002-0.0020.0000.0000.0000.000
244A6416PRO00.0300.00228.1260.0010.0010.0000.0000.0000.000
245A6417ASP-1-0.740-0.86327.0350.0690.0690.0000.0000.0000.000
246A6418LEU0-0.006-0.00627.366-0.004-0.0040.0000.0000.0000.000
247A6419ILE0-0.023-0.01024.661-0.004-0.0040.0000.0000.0000.000
248A6420GLU-1-0.732-0.86621.4470.1150.1150.0000.0000.0000.000
249A6421LEU0-0.0030.00322.629-0.004-0.0040.0000.0000.0000.000
250A6422LYS10.8930.94523.857-0.050-0.0500.0000.0000.0000.000
251A6423ALA0-0.062-0.02720.328-0.003-0.0030.0000.0000.0000.000
252A6424ILE00.0390.00418.9210.0030.0030.0000.0000.0000.000
253A6425ALA00.0220.01219.294-0.017-0.0170.0000.0000.0000.000
254A6426ALA0-0.020-0.01120.599-0.014-0.0140.0000.0000.0000.000
255A6427VAL0-0.082-0.03514.3070.0190.0190.0000.0000.0000.000
256A6428TYR0-0.029-0.05813.046-0.035-0.0350.0000.0000.0000.000
257A6429ARG10.7540.86916.5800.1190.1190.0000.0000.0000.000
258A6430ASP-1-0.897-0.93719.044-0.021-0.0210.0000.0000.0000.000
259A6431GLY0-0.044-0.01719.824-0.020-0.0200.0000.0000.0000.000
260A6432SER0-0.060-0.04619.508-0.010-0.0100.0000.0000.0000.000
261A6433ASP-1-0.887-0.94821.901-0.075-0.0750.0000.0000.0000.000
262A6434THR0-0.055-0.03719.0640.0060.0060.0000.0000.0000.000
263A6435PRO0-0.013-0.00522.0410.0110.0110.0000.0000.0000.000
264A6436CYS0-0.0160.00518.698-0.012-0.0120.0000.0000.0000.000
265A6437SER0-0.019-0.00521.3880.0180.0180.0000.0000.0000.000
266A6438LEU00.0070.00521.6670.0030.0030.0000.0000.0000.000
267A6439GLY00.004-0.01123.379-0.007-0.0070.0000.0000.0000.000
268A6440SER0-0.0190.01023.7820.0110.0110.0000.0000.0000.000
269A6441VAL00.0460.01624.261-0.010-0.0100.0000.0000.0000.000
270A6442LYS10.8420.93226.004-0.112-0.1120.0000.0000.0000.000
271A6443PRO0-0.053-0.03029.209-0.001-0.0010.0000.0000.0000.000
272A6444ASN0-0.0090.00329.863-0.001-0.0010.0000.0000.0000.000
273A6445ILE00.0180.01027.391-0.002-0.0020.0000.0000.0000.000
274A6446GLY00.0510.03531.8980.0030.0030.0000.0000.0000.000
275A6447HIS0-0.002-0.02026.937-0.003-0.0030.0000.0000.0000.000
276A6448PRO00.0360.02427.2500.0040.0040.0000.0000.0000.000
277A6449GLN0-0.030-0.02328.1720.0150.0150.0000.0000.0000.000
278A6450CYS0-0.0310.01025.3210.0040.0040.0000.0000.0000.000
279A6451ALA00.0310.01823.9340.0190.0190.0000.0000.0000.000
280A6452GLU-1-0.823-0.88423.1230.1440.1440.0000.0000.0000.000
281A6453GLY00.0630.01920.093-0.010-0.0100.0000.0000.0000.000
282A6454ILE0-0.032-0.01018.701-0.002-0.0020.0000.0000.0000.000
283A6455ALA00.0500.03820.872-0.020-0.0200.0000.0000.0000.000
284A6456GLY00.0390.02920.759-0.021-0.0210.0000.0000.0000.000
285A6457VAL0-0.007-0.00315.582-0.022-0.0220.0000.0000.0000.000
286A6458ILE0-0.0010.00517.957-0.033-0.0330.0000.0000.0000.000
287A6459LYS10.8420.91120.570-0.028-0.0280.0000.0000.0000.000
288A6460THR00.004-0.01015.924-0.024-0.0240.0000.0000.0000.000
289A6461VAL0-0.007-0.00815.570-0.036-0.0360.0000.0000.0000.000
290A6462LEU0-0.018-0.00817.802-0.030-0.0300.0000.0000.0000.000
291A6463MET0-0.042-0.01120.297-0.005-0.0050.0000.0000.0000.000
292A6464LEU0-0.031-0.00714.327-0.017-0.0170.0000.0000.0000.000
293A6465ARG10.8490.92118.2770.0520.0520.0000.0000.0000.000
294A6466ASN0-0.038-0.02820.076-0.014-0.0140.0000.0000.0000.000
295A6467ARG10.9010.96619.6170.2280.2280.0000.0000.0000.000
296A6468ALA00.0280.01821.8270.0010.0010.0000.0000.0000.000
297A6469ILE0-0.018-0.00822.0240.0020.0020.0000.0000.0000.000
298A6470VAL00.0040.01024.7690.0020.0020.0000.0000.0000.000
299A6471PRO0-0.0140.00327.4880.0020.0020.0000.0000.0000.000
300A6472PHE00.0130.00628.2380.0080.0080.0000.0000.0000.000
301A6473LEU00.0070.01330.111-0.001-0.0010.0000.0000.0000.000
302A6474SER0-0.012-0.01931.9100.0020.0020.0000.0000.0000.000
303A6475GLY00.0360.04332.199-0.006-0.0060.0000.0000.0000.000
304A6476ARG10.8070.88333.184-0.022-0.0220.0000.0000.0000.000
305A6477GLN0-0.005-0.02136.6130.0010.0010.0000.0000.0000.000
306A6478PRO00.0180.03434.5570.0050.0050.0000.0000.0000.000
307A6479LEU0-0.020-0.01030.9330.0010.0010.0000.0000.0000.000
308A6480GLU-1-0.907-0.93434.8880.0250.0250.0000.0000.0000.000
309A6481HIS0-0.031-0.01734.422-0.002-0.0020.0000.0000.0000.000
310A6482PHE0-0.006-0.03226.7720.0080.0080.0000.0000.0000.000
311A6483ASP-1-0.780-0.87631.460-0.013-0.0130.0000.0000.0000.000
312A6484PHE0-0.049-0.03528.8910.0000.0000.0000.0000.0000.000
313A6485ALA0-0.020-0.00331.777-0.005-0.0050.0000.0000.0000.000
314A6486ALA0-0.0230.00231.556-0.005-0.0050.0000.0000.0000.000
315A6487THR0-0.049-0.03626.5480.0000.0000.0000.0000.0000.000
316A6488PRO00.0360.03723.5410.0040.0040.0000.0000.0000.000
317A6489LEU0-0.030-0.01222.224-0.007-0.0070.0000.0000.0000.000
318A6490ARG10.8480.89725.4000.0720.0720.0000.0000.0000.000
319A6491PHE0-0.012-0.01026.1850.0010.0010.0000.0000.0000.000
320A6492GLU-1-0.711-0.81727.057-0.060-0.0600.0000.0000.0000.000
321A6493ARG10.7520.83728.9640.0200.0200.0000.0000.0000.000
322A6494ALA0-0.0010.00631.4110.0040.0040.0000.0000.0000.000
323A6495LEU00.0010.00728.441-0.001-0.0010.0000.0000.0000.000
324A6496THR0-0.047-0.02826.4020.0020.0020.0000.0000.0000.000
325A6497PRO00.0240.01026.053-0.001-0.0010.0000.0000.0000.000
326A6498TRP0-0.041-0.03217.1140.0210.0210.0000.0000.0000.000
327A6499PRO0-0.025-0.00621.5340.0030.0030.0000.0000.0000.000
328A6500ASP-1-0.937-0.96721.778-0.225-0.2250.0000.0000.0000.000
329A6501ALA00.0140.00718.536-0.002-0.0020.0000.0000.0000.000
330A6502PRO00.0170.00913.5370.0000.0000.0000.0000.0000.000
331A6503LEU0-0.0040.02015.0690.0360.0360.0000.0000.0000.000
332A6504LEU0-0.006-0.0149.012-0.060-0.0600.0000.0000.0000.000
333A6505ALA00.0290.00813.0610.0420.0420.0000.0000.0000.000
334A6506ALA00.0050.00812.829-0.005-0.0050.0000.0000.0000.000
335A6507VAL0-0.011-0.00714.348-0.015-0.0150.0000.0000.0000.000
336A6508SER0-0.045-0.01715.5730.0690.0690.0000.0000.0000.000
337A6509SER0-0.012-0.01818.117-0.013-0.0130.0000.0000.0000.000
338A6510PHE0-0.037-0.04417.5360.0430.0430.0000.0000.0000.000
339A6511ALA00.0450.02622.199-0.026-0.0260.0000.0000.0000.000
340A6512ASP-1-0.903-0.95525.1150.1460.1460.0000.0000.0000.000
341A6513GLY0-0.034-0.01227.231-0.006-0.0060.0000.0000.0000.000
342A6514GLY0-0.0030.00225.0230.0130.0130.0000.0000.0000.000
343A6515THR00.001-0.00520.1390.0190.0190.0000.0000.0000.000
344A6516ASN0-0.027-0.02218.292-0.052-0.0520.0000.0000.0000.000
345A6517ALA0-0.001-0.01915.7130.0680.0680.0000.0000.0000.000
346A6518HIS00.0450.03112.476-0.107-0.1070.0000.0000.0000.000
347A6519ALA0-0.010-0.00510.8730.1700.1700.0000.0000.0000.000
348A6520VAL00.0360.0238.220-0.090-0.0900.0000.0000.0000.000
349A6521LEU0-0.016-0.0138.8690.0080.0080.0000.0000.0000.000
350A6522ALA00.0500.0249.439-0.036-0.0360.0000.0000.0000.000
351A6523GLY00.0230.01011.4530.0630.0630.0000.0000.0000.000
352A6524ARG10.8250.89612.7850.3720.3720.0000.0000.0000.000
353A6525THR00.0030.01215.022-0.035-0.0350.0000.0000.0000.000
354A6526ASN0-0.118-0.07616.0260.0190.0190.0000.0000.0000.000
355A6527GLY00.0930.05019.2010.0180.0180.0000.0000.0000.000
356A6528THR0-0.071-0.03318.696-0.006-0.0060.0000.0000.0000.000
357A6529THR0-0.049-0.03717.4470.0160.0160.0000.0000.0000.000
358A6530GLY0-0.005-0.00520.3470.0130.0130.0000.0000.0000.000
359A6531ARG10.9180.95721.5950.1680.1680.0000.0000.0000.000
360A6532ARG10.7920.90323.5620.0500.0500.0000.0000.0000.000
361A6533ALA0-0.022-0.01925.491-0.003-0.0030.0000.0000.0000.000
362A6534PRO0-0.004-0.00526.9090.0050.0050.0000.0000.0000.000
363A6535LEU0-0.032-0.01528.165-0.001-0.0010.0000.0000.0000.000
364A6536ASP-1-0.914-0.95631.121-0.014-0.0140.0000.0000.0000.000
365A6537ARG10.8590.93329.353-0.016-0.0160.0000.0000.0000.000
366A6538PRO00.0140.01433.443-0.002-0.0020.0000.0000.0000.000
367A6539ARG10.9300.95136.5410.0040.0040.0000.0000.0000.000
368A6540LEU0-0.0050.00735.3270.0000.0000.0000.0000.0000.000
369A6541ALA00.0060.00439.787-0.002-0.0020.0000.0000.0000.000
370A6542ARG10.7390.85735.544-0.029-0.0290.0000.0000.0000.000
371A6543ARG10.8280.88242.615-0.036-0.0360.0000.0000.0000.000
372A6544GLY00.0250.02043.6710.0040.0040.0000.0000.0000.000