Manual

About

FMODB

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

Last updated: 2024-05-02

All entries: 37386

Number of unique PDB entries: 7781

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FMODB ID: 9YJ52

Calculation Name: 3V10-A-Xray308

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3V10

Chain ID: A

ChEMBL ID:

UniProt ID: Q83VG5

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200116
FMO calculation
FMO method FMO2-MP2/6-31G(d)
Fragmentation Auto
Number of fragment 319
LigandCharge DAL=1
Software ABINIT-MP - Open Ver.1 Rev. 15 / 20190524
Total energy (hartree)
FMO2-HF: Electronic energy -4357970.027775
FMO2-HF: Nuclear repulsion 4233605.987235
FMO2-HF: Total energy -124364.04054
FMO2-MP2: Total energy -124726.20936


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:30:DAL )


Summations of interaction energy for fragment #1(A:30:DAL )
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.
-353.665-347.70915.17-10.48-10.644-0.121
Interaction energy analysis for fragmet #1(A:30:DAL )
Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE
Single fragment Multi fragments
Fragment list
Charge [e] FCHARGE : 1 / q_Mulliken : 0.787 / q_NPA : 0.888
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].
3A32ASP -1-0.782-0.8693.819-43.485-42.210-0.002-0.451-0.8220.000
4A33TYR 0-0.048-0.0695.8038.0448.0440.0000.0000.0000.000
5A34THR 00.0600.0228.8994.0454.0450.0000.0000.0000.000
6A35ASN 0-0.044-0.02510.9773.4233.4230.0000.0000.0000.000
7A36GLU -1-0.901-0.92110.298-23.564-23.5640.0000.0000.0000.000
8A37ALA 00.001-0.00513.3090.6290.6290.0000.0000.0000.000
9A38ILE 0-0.025-0.01410.7240.5820.5820.0000.0000.0000.000
10A39PHE 0-0.007-0.01011.9920.5850.5850.0000.0000.0000.000
11A40THR 0-0.025-0.01417.1800.7760.7760.0000.0000.0000.000
12A41GLN 0-0.027-0.01720.3050.8100.8100.0000.0000.0000.000
13A42PHE 00.0270.00420.734-0.813-0.8130.0000.0000.0000.000
14A43ASP -1-0.881-0.92422.673-10.613-10.6130.0000.0000.0000.000
15A44VAL 00.0080.01424.713-0.446-0.4460.0000.0000.0000.000
16A45ASN 0-0.074-0.01426.8280.8930.8930.0000.0000.0000.000
17A46PRO 00.0790.02828.890-0.266-0.2660.0000.0000.0000.000
18A47LYS 10.9540.98030.61210.14210.1420.0000.0000.0000.000
19A48GLY 0-0.026-0.01433.3220.2750.2750.0000.0000.0000.000
20A49LEU 0-0.034-0.02334.841-0.207-0.2070.0000.0000.0000.000
21A50ILE 0-0.010-0.00331.1430.1710.1710.0000.0000.0000.000
22A51ASN 00.000-0.01735.4850.0550.0550.0000.0000.0000.000
23A52ASN 00.0740.07436.765-0.075-0.0750.0000.0000.0000.000
24A53PRO 00.000-0.00432.957-0.114-0.1140.0000.0000.0000.000
25A54SER 0-0.055-0.05133.071-0.174-0.1740.0000.0000.0000.000
26A55GLN 00.0960.05133.283-0.343-0.3430.0000.0000.0000.000
27A56PRO 0-0.025-0.01127.836-0.142-0.1420.0000.0000.0000.000
28A57ILE 0-0.032-0.00126.7120.2540.2540.0000.0000.0000.000
29A58GLU -1-0.952-0.98825.439-11.591-11.5910.0000.0000.0000.000
30A59PHE 0-0.004-0.00621.3760.1160.1160.0000.0000.0000.000
31A60ASN 0-0.042-0.01622.159-0.318-0.3180.0000.0000.0000.000
32A61LEU 00.008-0.00215.3530.0080.0080.0000.0000.0000.000
33A62ALA 00.0240.02418.792-0.188-0.1880.0000.0000.0000.000
34A63PHE 0-0.006-0.00612.456-0.527-0.5270.0000.0000.0000.000
35A64SER 00.002-0.01115.2501.0021.0020.0000.0000.0000.000
36A65ASP -1-0.815-0.88713.023-19.942-19.9420.0000.0000.0000.000
37A66MET 0-0.047-0.01614.0090.2300.2300.0000.0000.0000.000
38A67ASN 00.009-0.02312.7200.8920.8920.0000.0000.0000.000
39A68ASN 00.0180.00815.4991.2011.2010.0000.0000.0000.000
40A69GLY 0-0.032-0.00718.7820.6080.6080.0000.0000.0000.000
41A70GLN 0-0.033-0.02116.8290.2650.2650.0000.0000.0000.000
42A71LYS 10.9360.97215.90216.18816.1880.0000.0000.0000.000
43A72VAL 00.0040.02610.484-0.296-0.2960.0000.0000.0000.000
44A73LYS 10.8220.89210.26822.35522.3550.0000.0000.0000.000
45A74PHE 00.0550.0377.299-1.906-1.9060.0000.0000.0000.000
46A75LYS 10.9160.9534.59533.84933.9150.000-0.008-0.0580.000
47A76PRO 00.0230.0294.829-6.276-6.1710.000-0.011-0.0940.000
48A77GLY 00.0290.0193.009-5.240-4.2620.061-0.442-0.596-0.003
49A78ASP -1-0.852-0.9341.906-111.712-108.80613.727-9.366-7.267-0.103
50A79PHE 0-0.018-0.0062.1064.5215.1171.384-0.196-1.784-0.015
51A80PHE 0-0.0190.0015.1521.5421.5290.000-0.0020.0160.000
52A81ASP -1-0.847-0.9108.336-33.693-33.6930.0000.0000.0000.000
53A82LEU 0-0.021-0.00610.8411.6311.6310.0000.0000.0000.000
54A83THR 0-0.038-0.03614.538-0.263-0.2630.0000.0000.0000.000
55A84LEU 0-0.033-0.00517.2240.7630.7630.0000.0000.0000.000
56A85PRO 0-0.029-0.00820.676-0.098-0.0980.0000.0000.0000.000
57A86SER 00.000-0.01523.5540.2100.2100.0000.0000.0000.000
58A87ASN 00.0200.02326.074-0.007-0.0070.0000.0000.0000.000
59A88ASP -1-0.903-0.96028.868-10.531-10.5310.0000.0000.0000.000
60A89GLU -1-0.874-0.91331.164-8.580-8.5800.0000.0000.0000.000
61A90VAL 0-0.008-0.00629.5980.0880.0880.0000.0000.0000.000
62A91SER 00.0140.00125.579-0.483-0.4830.0000.0000.0000.000
63A92LEU 0-0.0030.01224.3060.2930.2930.0000.0000.0000.000
64A93ARG 10.8640.93022.16610.96510.9650.0000.0000.0000.000
65A94SER 00.0460.02019.8500.4760.4760.0000.0000.0000.000
66A95LEU 00.0100.00821.9640.2850.2850.0000.0000.0000.000
67A96ARG 10.8850.95720.69314.69514.6950.0000.0000.0000.000
68A97ALA 00.0580.04022.502-0.046-0.0460.0000.0000.0000.000
69A98MET 00.0150.00818.433-0.770-0.7700.0000.0000.0000.000
70A99GLY 00.0000.00416.2570.3200.3200.0000.0000.0000.000
71A100SER 0-0.056-0.04317.154-0.039-0.0390.0000.0000.0000.000
72A101LYS 10.9340.97213.42220.32420.3240.0000.0000.0000.000
73A102MET 0-0.070-0.02015.6121.7281.7280.0000.0000.0000.000
74A103PRO 00.0060.02215.340-1.280-1.2800.0000.0000.0000.000
75A104VAL 00.0240.01514.0721.0231.0230.0000.0000.0000.000
76A105LEU 0-0.032-0.01915.644-0.829-0.8290.0000.0000.0000.000
77A106ALA 00.0380.03317.3780.1280.1280.0000.0000.0000.000
78A107LYS 10.8790.93119.16613.17813.1780.0000.0000.0000.000
79A108ASP -1-0.750-0.85421.879-13.126-13.1260.0000.0000.0000.000
80A109LYS 10.8210.87724.19713.17413.1740.0000.0000.0000.000
81A110ASN 0-0.063-0.04827.200-0.516-0.5160.0000.0000.0000.000
82A111GLY 00.0330.02627.7790.1570.1570.0000.0000.0000.000
83A112LYS 10.7850.88424.61412.04812.0480.0000.0000.0000.000
84A113GLU -1-0.911-0.96622.042-13.542-13.5420.0000.0000.0000.000
85A114ILE 0-0.0270.01216.0800.2450.2450.0000.0000.0000.000
86A115THR 00.0530.01214.2190.3290.3290.0000.0000.0000.000
87A116LEU 00.0210.05312.910-0.928-0.9280.0000.0000.0000.000
88A117GLY 00.0260.02410.713-2.830-2.8300.0000.0000.0000.000
89A118GLU -1-0.974-0.97710.418-22.933-22.9330.0000.0000.0000.000
90A119LEU 00.0100.00410.683-1.956-1.9560.0000.0000.0000.000
91A120THR 0-0.005-0.01611.5011.6011.6010.0000.0000.0000.000
92A121PHE 0-0.014-0.00913.554-0.468-0.4680.0000.0000.0000.000
93A122ASN 0-0.005-0.01713.1411.8421.8420.0000.0000.0000.000
94A123GLY 00.0620.03316.9570.0630.0630.0000.0000.0000.000
95A124SER 00.022-0.00619.8970.1530.1530.0000.0000.0000.000
96A125HIS 0-0.0230.00514.362-0.849-0.8490.0000.0000.0000.000
97A126ILE 0-0.017-0.01014.0970.3610.3610.0000.0000.0000.000
98A127HIS 0-0.042-0.0315.921-2.593-2.5930.0000.0000.0000.000
99A128PHE 00.0290.0108.5762.6912.6910.0000.0000.0000.000
100A129GLU -1-0.872-0.9434.787-54.744-54.7010.000-0.004-0.0390.000
101A130PHE 0-0.018-0.0116.1216.3966.3960.0000.0000.0000.000
102A131MET 0-0.007-0.0097.198-3.055-3.0550.0000.0000.0000.000
103A132GLU -1-0.872-0.9709.805-26.821-26.8210.0000.0000.0000.000
104A133ASP -1-0.875-0.95710.867-19.097-19.0970.0000.0000.0000.000
105A134VAL 0-0.024-0.0528.2621.6341.6340.0000.0000.0000.000
106A135LEU 0-0.150-0.0719.2900.3530.3530.0000.0000.0000.000
107A136GLN 0-0.045-0.01012.4711.4691.4690.0000.0000.0000.000
108A137LEU 0-0.044-0.02215.2091.1361.1360.0000.0000.0000.000
109A138GLU -1-1.004-0.98015.218-14.923-14.9230.0000.0000.0000.000
110A139ASN 0-0.131-0.09316.224-0.690-0.6900.0000.0000.0000.000
111A140VAL 00.0110.02112.4840.4310.4310.0000.0000.0000.000
112A141THR 0-0.044-0.02815.3910.1150.1150.0000.0000.0000.000
113A142GLY 00.0610.02116.288-0.310-0.3100.0000.0000.0000.000
114A143THR 0-0.065-0.01817.2380.4950.4950.0000.0000.0000.000
115A144ILE 0-0.009-0.01013.849-0.410-0.4100.0000.0000.0000.000
116A145ASN 0-0.032-0.02418.4940.6390.6390.0000.0000.0000.000
117A146LEU 0-0.018-0.00818.116-0.052-0.0520.0000.0000.0000.000
118A147LYS 10.8640.94121.00912.63312.6330.0000.0000.0000.000
119A148SER 0-0.054-0.03822.983-0.403-0.4030.0000.0000.0000.000
120A149VAL 00.0450.02324.7490.5480.5480.0000.0000.0000.000
121A150TYR 00.005-0.00326.759-0.334-0.3340.0000.0000.0000.000
122A151ASP -1-0.852-0.90328.932-10.557-10.5570.0000.0000.0000.000
123A152ASN 00.082-0.00131.107-0.166-0.1660.0000.0000.0000.000
124A153ALA 0-0.016-0.00233.8900.2510.2510.0000.0000.0000.000
125A154TYR 0-0.063-0.03435.5770.1690.1690.0000.0000.0000.000
126A155ARG 10.8280.88937.0448.3678.3670.0000.0000.0000.000
127A156GLY 00.0260.02641.8340.1660.1660.0000.0000.0000.000
128A157GLU -1-0.897-0.94644.030-6.872-6.8720.0000.0000.0000.000
129A158ASP -1-0.945-0.95545.601-6.732-6.7320.0000.0000.0000.000
130A159ASP -1-0.849-0.90243.646-7.305-7.3050.0000.0000.0000.000
131A160LYS 10.8170.89537.5978.4848.4840.0000.0000.0000.000
132A161ILE 0-0.017-0.01136.674-0.082-0.0820.0000.0000.0000.000
133A162ALA 0-0.0120.00332.714-0.067-0.0670.0000.0000.0000.000
134A163GLU -1-0.943-0.98232.642-9.223-9.2230.0000.0000.0000.000
135A164LEU 0-0.042-0.03327.308-0.214-0.2140.0000.0000.0000.000
136A165PRO 0-0.021-0.02227.357-0.307-0.3070.0000.0000.0000.000
137A166THR 00.029-0.00722.146-0.644-0.6440.0000.0000.0000.000
138A167ASN 00.0560.02720.2730.2260.2260.0000.0000.0000.000
139A168LEU 0-0.009-0.00517.546-0.803-0.8030.0000.0000.0000.000
140A169GLY 00.0240.02116.672-1.113-1.1130.0000.0000.0000.000
141A170LEU 0-0.0050.01013.702-1.005-1.0050.0000.0000.0000.000
142A171GLY 0-0.007-0.01616.3051.1871.1870.0000.0000.0000.000
143A172SER 0-0.033-0.01417.3410.4600.4600.0000.0000.0000.000
144A173LEU 0-0.063-0.02018.6350.8340.8340.0000.0000.0000.000
145A174ASP -1-0.893-0.93721.168-12.321-12.3210.0000.0000.0000.000
146A175LYS 10.8640.91823.32812.87412.8740.0000.0000.0000.000
147A176GLN 0-0.003-0.00725.2770.7980.7980.0000.0000.0000.000
148A177MET 0-0.0620.00127.345-0.194-0.1940.0000.0000.0000.000
149A178ILE 00.0000.02526.0690.1010.1010.0000.0000.0000.000
150A179THR 00.0240.00430.3160.1130.1130.0000.0000.0000.000
151A180ILE 00.0380.01829.8570.0400.0400.0000.0000.0000.000
152A181SER 00.0100.00634.3100.1760.1760.0000.0000.0000.000
153A182GLN 0-0.108-0.06435.876-0.130-0.1300.0000.0000.0000.000
154A183PRO 0-0.031-0.01238.5890.1230.1230.0000.0000.0000.000
155A184GLY 00.0570.03242.063-0.111-0.1110.0000.0000.0000.000
156A185THR 0-0.090-0.04844.183-0.011-0.0110.0000.0000.0000.000
157A186PRO 0-0.013-0.00546.5120.1040.1040.0000.0000.0000.000
158A187THR 00.005-0.01850.3010.0040.0040.0000.0000.0000.000
159A188GLY 0-0.021-0.00651.4180.1130.1130.0000.0000.0000.000
160A189VAL 0-0.078-0.03252.5070.1130.1130.0000.0000.0000.000
161A190GLU -1-0.807-0.90648.777-6.446-6.4460.0000.0000.0000.000
162A191PRO 0-0.056-0.01151.437-0.059-0.0590.0000.0000.0000.000
163A192SER 00.0160.00151.5600.0700.0700.0000.0000.0000.000
164A193PRO 00.015-0.00553.6650.0720.0720.0000.0000.0000.000
165A194ILE 0-0.037-0.01052.3660.0970.0970.0000.0000.0000.000
166A195PHE 00.0500.00854.421-0.077-0.0770.0000.0000.0000.000
167A196TYR 00.003-0.04150.337-0.042-0.0420.0000.0000.0000.000
168A197TRP 0-0.004-0.00146.3700.0650.0650.0000.0000.0000.000
169A198LYS 10.8140.94344.4167.0807.0800.0000.0000.0000.000
170A199THR 0-0.033-0.02742.016-0.040-0.0400.0000.0000.0000.000
171A200GLY 00.0540.00839.7650.0770.0770.0000.0000.0000.000
172A201THR 0-0.050-0.02434.573-0.121-0.1210.0000.0000.0000.000
173A202PHE 00.0500.01029.4930.0320.0320.0000.0000.0000.000
174A203SER 00.0570.04732.076-0.058-0.0580.0000.0000.0000.000
175A204THR 0-0.050-0.03928.445-0.374-0.3740.0000.0000.0000.000
176A205GLU -1-0.965-0.97728.364-9.665-9.6650.0000.0000.0000.000
177A206VAL 0-0.029-0.00929.886-0.211-0.2110.0000.0000.0000.000
178A207HIS 00.010-0.01624.3430.1800.1800.0000.0000.0000.000
179A208GLY 0-0.018-0.01527.9350.0550.0550.0000.0000.0000.000
180A209ASP -1-0.750-0.84230.001-9.095-9.0950.0000.0000.0000.000
181A210MET 0-0.066-0.03232.651-0.206-0.2060.0000.0000.0000.000
182A211ASN 0-0.018-0.00235.379-0.031-0.0310.0000.0000.0000.000
183A212TRP 0-0.021-0.03538.0590.0370.0370.0000.0000.0000.000
184A213TRP 00.0190.01038.2040.0510.0510.0000.0000.0000.000
185A214LEU 0-0.061-0.02644.5790.0460.0460.0000.0000.0000.000
186A215ASN 0-0.023-0.01846.3390.0530.0530.0000.0000.0000.000
187A216ILE 00.016-0.00550.1360.1010.1010.0000.0000.0000.000
188A217ASN 00.0360.03953.8100.0320.0320.0000.0000.0000.000
189A218SER 00.0340.03752.314-0.007-0.0070.0000.0000.0000.000
190A219PRO 0-0.039-0.00754.8200.0290.0290.0000.0000.0000.000
191A220LYS 10.7340.88255.6665.8895.8890.0000.0000.0000.000
192A221GLU -1-0.806-0.92859.862-5.130-5.1300.0000.0000.0000.000
193A222ALA 0-0.042-0.01362.578-0.009-0.0090.0000.0000.0000.000
194A223VAL 00.0370.02061.8500.0780.0780.0000.0000.0000.000
195A224GLN 0-0.058-0.04365.1300.1300.1300.0000.0000.0000.000
196A225SER 0-0.074-0.06165.0380.0840.0840.0000.0000.0000.000
197A226ASP -1-0.849-0.89963.468-4.987-4.9870.0000.0000.0000.000
198A227VAL 00.0110.00457.9490.0050.0050.0000.0000.0000.000
199A228LYS 10.9400.97258.1285.4125.4120.0000.0000.0000.000
200A229VAL 00.0380.01552.0130.0070.0070.0000.0000.0000.000
201A230ILE 0-0.032-0.01553.0860.0060.0060.0000.0000.0000.000
202A231ASP -1-0.768-0.87847.074-6.959-6.9590.0000.0000.0000.000
203A232THR 0-0.007-0.00547.5080.0540.0540.0000.0000.0000.000
204A233ILE 0-0.013-0.01142.034-0.110-0.1100.0000.0000.0000.000
205A234GLY 0-0.009-0.01042.6870.0780.0780.0000.0000.0000.000
206A235GLU -1-0.936-0.97940.954-7.854-7.8540.0000.0000.0000.000
207A236GLY 00.0350.00337.434-0.145-0.1450.0000.0000.0000.000
208A237HIS 0-0.0070.00536.384-0.422-0.4220.0000.0000.0000.000
209A238LYS 10.8900.95338.2118.1268.1260.0000.0000.0000.000
210A239LEU 00.0750.05439.591-0.195-0.1950.0000.0000.0000.000
211A240VAL 0-0.055-0.01437.353-0.021-0.0210.0000.0000.0000.000
212A241ASP -1-0.938-0.98440.496-7.068-7.0680.0000.0000.0000.000
213A242GLY 00.0210.01042.435-0.119-0.1190.0000.0000.0000.000
214A243SER 0-0.029-0.01340.9950.0210.0210.0000.0000.0000.000
215A244ILE 0-0.023-0.00442.891-0.004-0.0040.0000.0000.0000.000
216A245MET 0-0.0170.00544.6940.1740.1740.0000.0000.0000.000
217A246VAL 0-0.047-0.03947.2660.0190.0190.0000.0000.0000.000
218A247ASP -1-0.831-0.87547.214-6.811-6.8110.0000.0000.0000.000
219A248VAL 0-0.040-0.03250.4570.0840.0840.0000.0000.0000.000
220A249GLU -1-0.826-0.90653.564-6.043-6.0430.0000.0000.0000.000
221A250ALA 00.0530.01155.4830.0640.0640.0000.0000.0000.000
222A251ASN 0-0.075-0.04759.175-0.030-0.0300.0000.0000.0000.000
223A252GLY 00.0040.00458.4140.0360.0360.0000.0000.0000.000
224A253GLU -1-0.955-0.94856.290-5.524-5.5240.0000.0000.0000.000
225A254LEU 00.0290.01149.7500.0200.0200.0000.0000.0000.000
226A255LYS 10.8670.93952.6965.6645.6640.0000.0000.0000.000
227A256HIS 0-0.017-0.02545.445-0.075-0.0750.0000.0000.0000.000
228A257ILE 0-0.054-0.03349.8450.0400.0400.0000.0000.0000.000
229A258SER 00.0880.03049.122-0.067-0.0670.0000.0000.0000.000
230A259ALA 00.0760.03549.5090.1490.1490.0000.0000.0000.000
231A260GLU -1-0.867-0.94450.245-6.304-6.3040.0000.0000.0000.000
232A261ALA 0-0.076-0.05053.2750.1750.1750.0000.0000.0000.000
233A262PHE 00.0780.04153.6650.1390.1390.0000.0000.0000.000
234A263ASN 00.023-0.00854.1330.1390.1390.0000.0000.0000.000
235A264LYS 10.7960.91956.1265.8555.8550.0000.0000.0000.000
236A265GLU -1-0.976-0.97858.457-5.403-5.4030.0000.0000.0000.000
237A266TYR 0-0.004-0.01557.6300.0800.0800.0000.0000.0000.000
238A267GLY 00.0250.00559.0400.0630.0630.0000.0000.0000.000
239A268THR 0-0.068-0.01957.4430.0350.0350.0000.0000.0000.000
240A269ILE 00.0210.01650.939-0.008-0.0080.0000.0000.0000.000
241A270THR 0-0.035-0.01753.7600.0210.0210.0000.0000.0000.000
242A271VAL 00.0310.00147.488-0.079-0.0790.0000.0000.0000.000
243A272GLU -1-0.931-0.95450.817-5.997-5.9970.0000.0000.0000.000
244A273GLY 0-0.038-0.01747.709-0.015-0.0150.0000.0000.0000.000
245A274GLN 0-0.085-0.05442.402-0.095-0.0950.0000.0000.0000.000
246A275VAL 0-0.0200.00246.866-0.030-0.0300.0000.0000.0000.000
247A276LEU 00.0410.04047.0360.0610.0610.0000.0000.0000.000
248A277THR 0-0.049-0.03350.1590.0770.0770.0000.0000.0000.000
249A278VAL 00.0270.01951.8960.0040.0040.0000.0000.0000.000
250A279MET 0-0.040-0.02454.7810.1120.1120.0000.0000.0000.000
251A280ILE 00.0130.00855.961-0.009-0.0090.0000.0000.0000.000
252A281PRO 00.0150.01260.1270.0610.0610.0000.0000.0000.000
253A282LYS 10.9720.99463.5784.5994.5990.0000.0000.0000.000
254A283GLU -1-0.979-1.00265.263-4.715-4.7150.0000.0000.0000.000
255A284LYS 10.8280.93061.4545.0315.0310.0000.0000.0000.000
256A285ALA 00.0440.01860.409-0.080-0.0800.0000.0000.0000.000
257A286ALA 0-0.027-0.01161.186-0.042-0.0420.0000.0000.0000.000
258A287LYS 10.8730.92962.0994.8394.8390.0000.0000.0000.000
259A288THR 0-0.0090.00257.497-0.025-0.0250.0000.0000.0000.000
260A289THR 0-0.049-0.02952.8060.0170.0170.0000.0000.0000.000
261A290PHE 0-0.031-0.02053.503-0.014-0.0140.0000.0000.0000.000
262A291THR 00.0280.01447.0710.0250.0250.0000.0000.0000.000
263A292VAL 0-0.0200.00247.868-0.036-0.0360.0000.0000.0000.000
264A293THR 00.0170.01243.154-0.117-0.1170.0000.0000.0000.000
265A294TYR 0-0.035-0.02542.6390.0680.0680.0000.0000.0000.000
266A295ASP -1-0.774-0.87837.641-8.491-8.4910.0000.0000.0000.000
267A296THR 0-0.063-0.04337.9910.1500.1500.0000.0000.0000.000
268A297ARG 10.8360.88133.7128.9518.9510.0000.0000.0000.000
269A298ALA 00.0020.00032.1810.2090.2090.0000.0000.0000.000
270A299PHE 0-0.053-0.03333.307-0.102-0.1020.0000.0000.0000.000
271A300ASP -1-0.906-0.93933.696-9.444-9.4440.0000.0000.0000.000
272A301LYS 10.8210.90526.95810.75710.7570.0000.0000.0000.000
273A302LYS 10.9820.98626.04711.50111.5010.0000.0000.0000.000
274A303LEU 00.0240.05330.9880.0380.0380.0000.0000.0000.000
275A304GLU -1-0.891-0.95132.830-9.812-9.8120.0000.0000.0000.000
276A305ASN 0-0.028-0.01833.757-0.127-0.1270.0000.0000.0000.000
277A306TYR 0-0.008-0.01032.0740.0460.0460.0000.0000.0000.000
278A307LYS 10.9660.96437.4858.0108.0100.0000.0000.0000.000
279A308ASN 00.026-0.00541.1130.0110.0110.0000.0000.0000.000
280A309SER 0-0.0120.01243.9790.0260.0260.0000.0000.0000.000
281A310SER 00.003-0.00447.5640.0440.0440.0000.0000.0000.000
282A311THR 0-0.032-0.00650.6000.0800.0800.0000.0000.0000.000
283A312ILE 00.017-0.00154.322-0.027-0.0270.0000.0000.0000.000
284A313GLU -1-0.948-0.96356.674-5.104-5.1040.0000.0000.0000.000
285A314TYR 00.0340.00158.667-0.038-0.0380.0000.0000.0000.000
286A315LYS 10.9370.98262.8054.6824.6820.0000.0000.0000.000
287A316ASP -1-0.727-0.87263.751-4.941-4.9410.0000.0000.0000.000
288A317GLU -1-0.945-0.98364.986-4.883-4.8830.0000.0000.0000.000
289A318SER 0-0.090-0.04067.0460.1030.1030.0000.0000.0000.000
290A319GLY 0-0.070-0.03568.5980.0860.0860.0000.0000.0000.000
291A320ASN 0-0.088-0.04567.4860.1080.1080.0000.0000.0000.000
292A321LEU 0-0.060-0.02765.140-0.044-0.0440.0000.0000.0000.000
293A322VAL 00.0270.02360.0270.0100.0100.0000.0000.0000.000
294A323THR 0-0.016-0.02560.858-0.045-0.0450.0000.0000.0000.000
295A324ASP -1-0.942-0.96759.362-5.388-5.3880.0000.0000.0000.000
296A325THR 0-0.008-0.00154.127-0.058-0.0580.0000.0000.0000.000
297A326PRO 0-0.0050.00053.089-0.063-0.0630.0000.0000.0000.000
298A327LYS 11.0311.00049.9896.0936.0930.0000.0000.0000.000
299A328HIS 0-0.055-0.00747.874-0.125-0.1250.0000.0000.0000.000
300A329TYR 00.0240.00647.550-0.141-0.1410.0000.0000.0000.000
301A330THR 00.0090.00348.784-0.062-0.0620.0000.0000.0000.000
302A331ASP -1-0.836-0.90146.470-6.642-6.6420.0000.0000.0000.000
303A332THR 0-0.018-0.00941.518-0.116-0.1160.0000.0000.0000.000
304A333SER 0-0.096-0.05839.081-0.011-0.0110.0000.0000.0000.000
305A334VAL 00.0210.04033.528-0.008-0.0080.0000.0000.0000.000
306A335VAL 00.0170.00431.3230.0370.0370.0000.0000.0000.000
307A336ASN 0-0.042-0.03128.586-0.589-0.5890.0000.0000.0000.000
308A337MET 00.0400.02128.222-0.147-0.1470.0000.0000.0000.000
309A338PHE 0-0.065-0.03625.518-0.350-0.3500.0000.0000.0000.000
310A339ASP -1-0.809-0.89520.236-14.604-14.6040.0000.0000.0000.000
311A340ASP -1-0.943-0.95821.296-13.422-13.4220.0000.0000.0000.000
312A341ALA 00.0540.01016.870-0.501-0.5010.0000.0000.0000.000
313A342THR 0-0.082-0.02618.6110.2600.2600.0000.0000.0000.000
314A343ILE 00.0630.01613.060-0.616-0.6160.0000.0000.0000.000
315A344GLY 0-0.044-0.01817.3460.9030.9030.0000.0000.0000.000
316A345GLY 00.069-0.00917.737-0.819-0.8190.0000.0000.0000.000
317A346GLU -1-0.851-0.89119.030-12.375-12.3750.0000.0000.0000.000
318A347MET 00.021-0.00319.126-0.588-0.5880.0000.0000.0000.000
319A1NME 0-0.0170.01820.154-0.221-0.2210.0000.0000.0000.000