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

tag_button

FMODB ID: 664MZ

Calculation Name: 3V10-A-Xray372

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: 2023-03-14

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 318
LigandCharge
Software ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)
Total energy (hartree)
FMO2-HF: Electronic energy -4355873.920224
FMO2-HF: Nuclear repulsion 4231529.60281
FMO2-HF: Total energy -124344.317414
FMO2-MP2: Total energy -124706.396208


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.
-13.128-5.6672.617-4.48-5.598-0.025
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 : 0 / q_Mulliken : 0.041 / q_NPA : 0.011
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-1-0.783-0.8723.843-3.689-1.874-0.007-0.815-0.9930.003
4A33TYR0-0.060-0.0776.1970.8840.8840.0000.0000.0000.000
5A34THR00.0560.0188.9480.3730.3730.0000.0000.0000.000
6A35ASN0-0.052-0.03111.4760.2420.2420.0000.0000.0000.000
7A36GLU-1-0.897-0.91910.480-0.654-0.6540.0000.0000.0000.000
8A37ALA0-0.005-0.00813.4200.0270.0270.0000.0000.0000.000
9A38ILE0-0.021-0.01210.9730.0530.0530.0000.0000.0000.000
10A39PHE0-0.004-0.00912.3430.0560.0560.0000.0000.0000.000
11A40THR0-0.029-0.01617.3550.0270.0270.0000.0000.0000.000
12A41GLN0-0.030-0.01920.4740.0320.0320.0000.0000.0000.000
13A42PHE00.0310.00521.066-0.034-0.0340.0000.0000.0000.000
14A43ASP-1-0.885-0.92623.125-0.167-0.1670.0000.0000.0000.000
15A44VAL00.0070.01425.521-0.014-0.0140.0000.0000.0000.000
16A45ASN0-0.075-0.01427.6480.0260.0260.0000.0000.0000.000
17A46PRO00.0780.02729.888-0.007-0.0070.0000.0000.0000.000
18A47LYS10.9590.98231.2660.1560.1560.0000.0000.0000.000
19A48GLY0-0.030-0.01634.1860.0080.0080.0000.0000.0000.000
20A49LEU0-0.034-0.02335.838-0.006-0.0060.0000.0000.0000.000
21A50ILE0-0.008-0.00332.1180.0060.0060.0000.0000.0000.000
22A51ASN00.000-0.01736.4180.0020.0020.0000.0000.0000.000
23A52ASN00.0690.07137.6440.0000.0000.0000.0000.0000.000
24A53PRO00.003-0.00333.688-0.003-0.0030.0000.0000.0000.000
25A54SER0-0.057-0.05233.858-0.002-0.0020.0000.0000.0000.000
26A55GLN00.0960.05134.183-0.003-0.0030.0000.0000.0000.000
27A56PRO0-0.026-0.01128.749-0.005-0.0050.0000.0000.0000.000
28A57ILE0-0.030-0.00127.6980.0050.0050.0000.0000.0000.000
29A58GLU-1-0.953-0.98826.479-0.176-0.1760.0000.0000.0000.000
30A59PHE0-0.006-0.00722.296-0.003-0.0030.0000.0000.0000.000
31A60ASN0-0.044-0.01722.871-0.008-0.0080.0000.0000.0000.000
32A61LEU00.009-0.00115.945-0.007-0.0070.0000.0000.0000.000
33A62ALA00.0250.02319.0310.0080.0080.0000.0000.0000.000
34A63PHE0-0.007-0.00612.743-0.038-0.0380.0000.0000.0000.000
35A64SER00.000-0.01115.5580.0650.0650.0000.0000.0000.000
36A65ASP-1-0.804-0.88113.466-0.288-0.2880.0000.0000.0000.000
37A66MET0-0.055-0.02014.4640.0450.0450.0000.0000.0000.000
38A67ASN00.007-0.02212.899-0.005-0.0050.0000.0000.0000.000
39A68ASN00.0210.00915.8540.0590.0590.0000.0000.0000.000
40A69GLY0-0.036-0.01019.1000.0300.0300.0000.0000.0000.000
41A70GLN0-0.035-0.02316.6610.0480.0480.0000.0000.0000.000
42A71LYS10.9330.97015.9320.0950.0950.0000.0000.0000.000
43A72VAL00.0060.02810.4930.0360.0360.0000.0000.0000.000
44A73LYS10.8120.8869.8240.1430.1430.0000.0000.0000.000
45A74PHE00.0580.0387.7600.0650.0650.0000.0000.0000.000
46A75LYS10.9090.9494.271-0.231-0.151-0.001-0.006-0.0730.000
47A76PRO0-0.0030.0115.295-0.363-0.3630.0000.0000.0000.000
48A77GLY00.0270.0213.5950.7011.1870.013-0.142-0.357-0.001
49A78ASP-1-0.844-0.9232.343-9.341-5.0452.250-3.505-3.040-0.029
50A79PHE0-0.022-0.0122.5670.2831.0670.362-0.012-1.1350.002
51A80PHE0-0.028-0.0055.918-0.056-0.0560.0000.0000.0000.000
52A81ASP-1-0.851-0.9119.169-1.354-1.3540.0000.0000.0000.000
53A82LEU0-0.020-0.00711.7290.0830.0830.0000.0000.0000.000
54A83THR0-0.041-0.03715.456-0.002-0.0020.0000.0000.0000.000
55A84LEU0-0.036-0.00617.9810.0280.0280.0000.0000.0000.000
56A85PRO0-0.025-0.00721.464-0.004-0.0040.0000.0000.0000.000
57A86SER0-0.004-0.01724.2910.0130.0130.0000.0000.0000.000
58A87ASN00.0220.02426.643-0.001-0.0010.0000.0000.0000.000
59A88ASP-1-0.903-0.96029.203-0.150-0.1500.0000.0000.0000.000
60A89GLU-1-0.875-0.91431.379-0.103-0.1030.0000.0000.0000.000
61A90VAL0-0.010-0.00730.2920.0050.0050.0000.0000.0000.000
62A91SER00.0180.00326.115-0.016-0.0160.0000.0000.0000.000
63A92LEU0-0.0060.01125.0960.0130.0130.0000.0000.0000.000
64A93ARG10.8650.93122.8280.1360.1360.0000.0000.0000.000
65A94SER00.0480.02120.5750.0190.0190.0000.0000.0000.000
66A95LEU00.0040.00522.6720.0120.0120.0000.0000.0000.000
67A96ARG10.8930.95921.2830.1850.1850.0000.0000.0000.000
68A97ALA00.0550.04022.995-0.007-0.0070.0000.0000.0000.000
69A98MET00.0130.00718.640-0.024-0.0240.0000.0000.0000.000
70A99GLY00.0020.00516.4600.0290.0290.0000.0000.0000.000
71A100SER0-0.059-0.04617.3870.0310.0310.0000.0000.0000.000
72A101LYS10.9370.97413.6360.1620.1620.0000.0000.0000.000
73A102MET0-0.071-0.02016.2610.0470.0470.0000.0000.0000.000
74A103PRO00.0040.02116.085-0.040-0.0400.0000.0000.0000.000
75A104VAL00.0290.01814.6670.0000.0000.0000.0000.0000.000
76A105LEU0-0.040-0.02316.0440.0110.0110.0000.0000.0000.000
77A106ALA00.0370.03317.703-0.020-0.0200.0000.0000.0000.000
78A107LYS10.8560.90519.4630.0960.0960.0000.0000.0000.000
79A108ASP-1-0.764-0.86522.265-0.009-0.0090.0000.0000.0000.000
80A109LYS10.8330.89024.9240.0120.0120.0000.0000.0000.000
81A110ASN0-0.084-0.04627.7540.0010.0010.0000.0000.0000.000
82A111GLY00.0050.00128.0600.0060.0060.0000.0000.0000.000
83A112LYS10.8230.90922.886-0.019-0.0190.0000.0000.0000.000
84A113GLU-1-0.869-0.94322.272-0.072-0.0720.0000.0000.0000.000
85A114ILE0-0.0430.00316.3540.0170.0170.0000.0000.0000.000
86A115THR00.0520.01214.651-0.030-0.0300.0000.0000.0000.000
87A116LEU00.0240.05113.2720.0310.0310.0000.0000.0000.000
88A117GLY00.0330.03011.175-0.056-0.0560.0000.0000.0000.000
89A118GLU-1-0.978-0.97811.062-0.090-0.0900.0000.0000.0000.000
90A119LEU00.0110.00511.524-0.123-0.1230.0000.0000.0000.000
91A120THR0-0.002-0.01512.0160.1220.1220.0000.0000.0000.000
92A121PHE0-0.016-0.01014.135-0.061-0.0610.0000.0000.0000.000
93A122ASN0-0.005-0.01713.4210.1210.1210.0000.0000.0000.000
94A123GLY00.0610.03317.367-0.011-0.0110.0000.0000.0000.000
95A124SER00.017-0.00920.4860.0050.0050.0000.0000.0000.000
96A125HIS0-0.0220.00514.868-0.058-0.0580.0000.0000.0000.000
97A126ILE0-0.018-0.01314.9980.0500.0500.0000.0000.0000.000
98A127HIS0-0.039-0.0286.473-0.009-0.0090.0000.0000.0000.000
99A128PHE00.0240.0069.2180.2380.2380.0000.0000.0000.000
100A129GLU-1-0.863-0.9365.432-1.035-1.0350.0000.0000.0000.000
101A130PHE0-0.023-0.0136.4300.3920.3920.0000.0000.0000.000
102A131MET0-0.008-0.0097.4080.1610.1610.0000.0000.0000.000
103A132GLU-1-0.871-0.96710.0380.5680.5680.0000.0000.0000.000
104A133ASP-1-0.883-0.96210.9430.1180.1180.0000.0000.0000.000
105A134VAL0-0.017-0.0488.706-0.031-0.0310.0000.0000.0000.000
106A135LEU0-0.144-0.0688.972-0.006-0.0060.0000.0000.0000.000
107A136GLN0-0.054-0.01612.5090.0250.0250.0000.0000.0000.000
108A137LEU0-0.053-0.02815.603-0.003-0.0030.0000.0000.0000.000
109A138GLU-1-0.981-0.96415.387-0.003-0.0030.0000.0000.0000.000
110A139ASN0-0.127-0.09116.405-0.029-0.0290.0000.0000.0000.000
111A140VAL00.0150.02412.9020.0110.0110.0000.0000.0000.000
112A141THR0-0.043-0.02715.852-0.029-0.0290.0000.0000.0000.000
113A142GLY00.0610.02116.5420.0160.0160.0000.0000.0000.000
114A143THR0-0.067-0.01917.503-0.004-0.0040.0000.0000.0000.000
115A144ILE0-0.005-0.00814.5430.0020.0020.0000.0000.0000.000
116A145ASN0-0.033-0.02519.1730.0000.0000.0000.0000.0000.000
117A146LEU0-0.017-0.00719.1010.0070.0070.0000.0000.0000.000
118A147LYS10.8610.94022.0460.1860.1860.0000.0000.0000.000
119A148SER0-0.046-0.03523.860-0.011-0.0110.0000.0000.0000.000
120A149VAL00.0420.02225.6050.0160.0160.0000.0000.0000.000
121A150TYR00.003-0.00327.476-0.011-0.0110.0000.0000.0000.000
122A151ASP-1-0.852-0.90329.436-0.134-0.1340.0000.0000.0000.000
123A152ASN00.081-0.00131.697-0.008-0.0080.0000.0000.0000.000
124A153ALA0-0.017-0.00234.3790.0080.0080.0000.0000.0000.000
125A154TYR0-0.065-0.03536.0480.0050.0050.0000.0000.0000.000
126A155ARG10.8330.89037.5260.0920.0920.0000.0000.0000.000
127A156GLY00.0260.02642.3320.0040.0040.0000.0000.0000.000
128A157GLU-1-0.898-0.94844.549-0.067-0.0670.0000.0000.0000.000
129A158ASP-1-0.946-0.95546.146-0.069-0.0690.0000.0000.0000.000
130A159ASP-1-0.850-0.90344.344-0.080-0.0800.0000.0000.0000.000
131A160LYS10.8180.89738.0590.1070.1070.0000.0000.0000.000
132A161ILE0-0.021-0.01337.461-0.002-0.0020.0000.0000.0000.000
133A162ALA0-0.0050.00533.418-0.002-0.0020.0000.0000.0000.000
134A163GLU-1-0.947-0.98433.343-0.139-0.1390.0000.0000.0000.000
135A164LEU0-0.041-0.03228.101-0.006-0.0060.0000.0000.0000.000
136A165PRO0-0.022-0.02128.219-0.011-0.0110.0000.0000.0000.000
137A166THR00.031-0.00823.013-0.025-0.0250.0000.0000.0000.000
138A167ASN00.0510.02620.9250.0100.0100.0000.0000.0000.000
139A168LEU0-0.007-0.00418.528-0.036-0.0360.0000.0000.0000.000
140A169GLY00.0260.02217.278-0.052-0.0520.0000.0000.0000.000
141A170LEU0-0.0020.01314.331-0.058-0.0580.0000.0000.0000.000
142A171GLY0-0.008-0.01616.7480.0660.0660.0000.0000.0000.000
143A172SER0-0.031-0.01417.4120.0260.0260.0000.0000.0000.000
144A173LEU0-0.064-0.02019.0140.0440.0440.0000.0000.0000.000
145A174ASP-1-0.896-0.93721.451-0.242-0.2420.0000.0000.0000.000
146A175LYS10.8660.91923.7450.2690.2690.0000.0000.0000.000
147A176GLN0-0.003-0.00625.8900.0300.0300.0000.0000.0000.000
148A177MET0-0.065-0.00128.167-0.007-0.0070.0000.0000.0000.000
149A178ILE00.0010.02627.0480.0040.0040.0000.0000.0000.000
150A179THR00.0230.00331.2630.0030.0030.0000.0000.0000.000
151A180ILE00.0380.01930.6850.0020.0020.0000.0000.0000.000
152A181SER00.0150.00835.1500.0040.0040.0000.0000.0000.000
153A182GLN0-0.108-0.06336.482-0.003-0.0030.0000.0000.0000.000
154A183PRO0-0.035-0.01339.2980.0020.0020.0000.0000.0000.000
155A184GLY00.0630.03542.775-0.002-0.0020.0000.0000.0000.000
156A185THR0-0.082-0.04544.7370.0010.0010.0000.0000.0000.000
157A186PRO0-0.020-0.01947.1050.0020.0020.0000.0000.0000.000
158A187THR0-0.007-0.01850.9070.0000.0000.0000.0000.0000.000
159A188GLY0-0.0320.00352.0980.0020.0020.0000.0000.0000.000
160A189VAL0-0.037-0.03449.761-0.003-0.0030.0000.0000.0000.000
161A190GLU-1-0.888-0.93452.001-0.045-0.0450.0000.0000.0000.000
162A191PRO00.0120.01453.128-0.002-0.0020.0000.0000.0000.000
163A192SER0-0.009-0.00452.2630.0000.0000.0000.0000.0000.000
164A193PRO00.022-0.00154.3610.0020.0020.0000.0000.0000.000
165A194ILE0-0.038-0.01153.1830.0020.0020.0000.0000.0000.000
166A195PHE00.0470.00755.1650.0000.0000.0000.0000.0000.000
167A196TYR00.004-0.04251.1460.0000.0000.0000.0000.0000.000
168A197TRP0-0.006-0.00147.1150.0000.0000.0000.0000.0000.000
169A198LYS10.8120.94245.2590.0580.0580.0000.0000.0000.000
170A199THR0-0.034-0.02842.794-0.001-0.0010.0000.0000.0000.000
171A200GLY00.0540.00840.5460.0040.0040.0000.0000.0000.000
172A201THR0-0.049-0.02235.360-0.005-0.0050.0000.0000.0000.000
173A202PHE00.0490.01130.2060.0040.0040.0000.0000.0000.000
174A203SER00.0580.04632.690-0.002-0.0020.0000.0000.0000.000
175A204THR0-0.051-0.04028.976-0.007-0.0070.0000.0000.0000.000
176A205GLU-1-0.963-0.97728.838-0.075-0.0750.0000.0000.0000.000
177A206VAL0-0.029-0.00830.2970.0040.0040.0000.0000.0000.000
178A207HIS00.011-0.01525.091-0.002-0.0020.0000.0000.0000.000
179A208GLY0-0.017-0.01528.5360.0060.0060.0000.0000.0000.000
180A209ASP-1-0.749-0.84230.706-0.061-0.0610.0000.0000.0000.000
181A210MET0-0.058-0.02933.348-0.009-0.0090.0000.0000.0000.000
182A211ASN0-0.027-0.00536.0900.0000.0000.0000.0000.0000.000
183A212TRP0-0.022-0.03538.719-0.004-0.0040.0000.0000.0000.000
184A213TRP00.0170.01038.8340.0020.0020.0000.0000.0000.000
185A214LEU0-0.060-0.02545.261-0.001-0.0010.0000.0000.0000.000
186A215ASN0-0.023-0.01947.0500.0020.0020.0000.0000.0000.000
187A216ILE00.016-0.00450.8260.0000.0000.0000.0000.0000.000
188A217ASN00.0340.03954.4960.0000.0000.0000.0000.0000.000
189A218SER00.0380.03853.1000.0000.0000.0000.0000.0000.000
190A219PRO0-0.039-0.00855.4790.0000.0000.0000.0000.0000.000
191A220LYS10.7360.88256.2050.0400.0400.0000.0000.0000.000
192A221GLU-1-0.804-0.92660.486-0.033-0.0330.0000.0000.0000.000
193A222ALA0-0.043-0.01363.2470.0010.0010.0000.0000.0000.000
194A223VAL00.0380.01962.5580.0010.0010.0000.0000.0000.000
195A224GLN0-0.058-0.04365.8290.0020.0020.0000.0000.0000.000
196A225SER0-0.076-0.06265.7810.0010.0010.0000.0000.0000.000
197A226ASP-1-0.847-0.89864.151-0.025-0.0250.0000.0000.0000.000
198A227VAL00.0160.00558.6690.0000.0000.0000.0000.0000.000
199A228LYS10.9350.97058.8960.0300.0300.0000.0000.0000.000
200A229VAL00.0380.01552.775-0.001-0.0010.0000.0000.0000.000
201A230ILE0-0.033-0.01553.9080.0010.0010.0000.0000.0000.000
202A231ASP-1-0.774-0.88047.871-0.051-0.0510.0000.0000.0000.000
203A232THR0-0.006-0.00448.3900.0020.0020.0000.0000.0000.000
204A233ILE0-0.002-0.00942.819-0.003-0.0030.0000.0000.0000.000
205A234GLY0-0.017-0.01243.6040.0020.0020.0000.0000.0000.000
206A235GLU-1-0.937-0.98041.862-0.059-0.0590.0000.0000.0000.000
207A236GLY00.0380.00438.346-0.004-0.0040.0000.0000.0000.000
208A237HIS0-0.0110.00337.232-0.004-0.0040.0000.0000.0000.000
209A238LYS10.8920.95439.0210.0480.0480.0000.0000.0000.000
210A239LEU00.0780.05540.283-0.003-0.0030.0000.0000.0000.000
211A240VAL0-0.056-0.01437.9260.0020.0020.0000.0000.0000.000
212A241ASP-1-0.940-0.98541.069-0.029-0.0290.0000.0000.0000.000
213A242GLY00.0190.01042.8900.0000.0000.0000.0000.0000.000
214A243SER0-0.029-0.01341.4960.0000.0000.0000.0000.0000.000
215A244ILE0-0.019-0.00243.378-0.002-0.0020.0000.0000.0000.000
216A245MET0-0.0190.00445.1110.0040.0040.0000.0000.0000.000
217A246VAL0-0.053-0.04147.742-0.001-0.0010.0000.0000.0000.000
218A247ASP-1-0.827-0.87347.710-0.044-0.0440.0000.0000.0000.000
219A248VAL0-0.038-0.03350.9390.0000.0000.0000.0000.0000.000
220A249GLU-1-0.826-0.90554.046-0.041-0.0410.0000.0000.0000.000
221A250ALA00.0510.01055.9630.0000.0000.0000.0000.0000.000
222A251ASN0-0.075-0.04759.6550.0000.0000.0000.0000.0000.000
223A252GLY00.0090.00558.8340.0010.0010.0000.0000.0000.000
224A253GLU-1-0.957-0.94956.654-0.028-0.0280.0000.0000.0000.000
225A254LEU00.0300.01250.1570.0000.0000.0000.0000.0000.000
226A255LYS10.8640.93853.0390.0280.0280.0000.0000.0000.000
227A256HIS0-0.015-0.02445.8870.0000.0000.0000.0000.0000.000
228A257ILE0-0.054-0.03350.2230.0020.0020.0000.0000.0000.000
229A258SER00.0890.03149.531-0.002-0.0020.0000.0000.0000.000
230A259ALA00.0770.03549.9640.0010.0010.0000.0000.0000.000
231A260GLU-1-0.869-0.94550.643-0.027-0.0270.0000.0000.0000.000
232A261ALA0-0.079-0.05153.6690.0020.0020.0000.0000.0000.000
233A262PHE00.0800.04254.1470.0010.0010.0000.0000.0000.000
234A263ASN00.020-0.01054.6490.0000.0000.0000.0000.0000.000
235A264LYS10.7970.91856.4680.0230.0230.0000.0000.0000.000
236A265GLU-1-0.975-0.97858.833-0.023-0.0230.0000.0000.0000.000
237A266TYR0-0.002-0.01458.0900.0000.0000.0000.0000.0000.000
238A267GLY00.0280.00659.5590.0000.0000.0000.0000.0000.000
239A268THR0-0.076-0.02158.0440.0010.0010.0000.0000.0000.000
240A269ILE00.0220.01751.527-0.001-0.0010.0000.0000.0000.000
241A270THR0-0.037-0.01854.3640.0010.0010.0000.0000.0000.000
242A271VAL00.0320.00148.118-0.002-0.0020.0000.0000.0000.000
243A272GLU-1-0.929-0.95351.472-0.024-0.0240.0000.0000.0000.000
244A273GLY0-0.037-0.01748.421-0.001-0.0010.0000.0000.0000.000
245A274GLN0-0.084-0.05443.2110.0010.0010.0000.0000.0000.000
246A275VAL0-0.0210.00147.643-0.002-0.0020.0000.0000.0000.000
247A276LEU00.0460.04247.7190.0020.0020.0000.0000.0000.000
248A277THR0-0.052-0.03450.873-0.001-0.0010.0000.0000.0000.000
249A278VAL00.0240.01852.5620.0010.0010.0000.0000.0000.000
250A279MET0-0.037-0.02355.4540.0000.0000.0000.0000.0000.000
251A280ILE00.0120.00856.5940.0010.0010.0000.0000.0000.000
252A281PRO00.0140.01260.7600.0000.0000.0000.0000.0000.000
253A282LYS10.9720.99464.1930.0230.0230.0000.0000.0000.000
254A283GLU-1-0.980-1.00365.883-0.023-0.0230.0000.0000.0000.000
255A284LYS10.8280.93061.9990.0230.0230.0000.0000.0000.000
256A285ALA00.0450.02061.013-0.001-0.0010.0000.0000.0000.000
257A286ALA0-0.030-0.01461.798-0.001-0.0010.0000.0000.0000.000
258A287LYS10.8750.93062.6980.0270.0270.0000.0000.0000.000
259A288THR0-0.0080.00358.0420.0000.0000.0000.0000.0000.000
260A289THR0-0.044-0.02653.3950.0000.0000.0000.0000.0000.000
261A290PHE0-0.034-0.02154.0640.0010.0010.0000.0000.0000.000
262A291THR00.0270.01447.660-0.001-0.0010.0000.0000.0000.000
263A292VAL0-0.0170.00248.4940.0010.0010.0000.0000.0000.000
264A293THR00.0140.01043.722-0.002-0.0020.0000.0000.0000.000
265A294TYR0-0.038-0.02643.3040.0030.0030.0000.0000.0000.000
266A295ASP-1-0.772-0.87638.238-0.064-0.0640.0000.0000.0000.000
267A296THR0-0.060-0.04338.6620.0030.0030.0000.0000.0000.000
268A297ARG10.8330.87934.3610.0530.0530.0000.0000.0000.000
269A298ALA0-0.0010.00032.9730.0040.0040.0000.0000.0000.000
270A299PHE0-0.051-0.03334.0520.0020.0020.0000.0000.0000.000
271A300ASP-1-0.906-0.93934.516-0.073-0.0730.0000.0000.0000.000
272A301LYS10.8210.90427.8000.0870.0870.0000.0000.0000.000
273A302LYS10.9840.98626.7430.1100.1100.0000.0000.0000.000
274A303LEU00.0250.05431.796-0.002-0.0020.0000.0000.0000.000
275A304GLU-1-0.892-0.95133.702-0.114-0.1140.0000.0000.0000.000
276A305ASN0-0.029-0.01834.725-0.007-0.0070.0000.0000.0000.000
277A306TYR0-0.006-0.00932.9930.0030.0030.0000.0000.0000.000
278A307LYS10.9650.96438.4160.0720.0720.0000.0000.0000.000
279A308ASN00.027-0.00642.0470.0010.0010.0000.0000.0000.000
280A309SER0-0.0170.01044.860-0.001-0.0010.0000.0000.0000.000
281A310SER00.010-0.00248.4650.0020.0020.0000.0000.0000.000
282A311THR0-0.031-0.00651.4600.0000.0000.0000.0000.0000.000
283A312ILE00.013-0.00355.1870.0000.0000.0000.0000.0000.000
284A313GLU-1-0.950-0.96357.498-0.030-0.0300.0000.0000.0000.000
285A314TYR00.0360.00359.4780.0000.0000.0000.0000.0000.000
286A315LYS10.9370.98263.5880.0250.0250.0000.0000.0000.000
287A316ASP-1-0.726-0.87164.548-0.031-0.0310.0000.0000.0000.000
288A317GLU-1-0.949-0.98565.759-0.030-0.0300.0000.0000.0000.000
289A318SER0-0.088-0.04067.7790.0010.0010.0000.0000.0000.000
290A319GLY0-0.069-0.03469.3700.0010.0010.0000.0000.0000.000
291A320ASN0-0.090-0.04568.3260.0020.0020.0000.0000.0000.000
292A321LEU0-0.060-0.02766.0000.0000.0000.0000.0000.0000.000
293A322VAL00.0290.02460.8880.0000.0000.0000.0000.0000.000
294A323THR0-0.019-0.02661.7470.0000.0000.0000.0000.0000.000
295A324ASP-1-0.940-0.96760.306-0.038-0.0380.0000.0000.0000.000
296A325THR0-0.0070.00055.013-0.001-0.0010.0000.0000.0000.000
297A326PRO0-0.0050.00054.022-0.001-0.0010.0000.0000.0000.000
298A327LYS11.0301.00050.9660.0480.0480.0000.0000.0000.000
299A328HIS0-0.055-0.00948.834-0.002-0.0020.0000.0000.0000.000
300A329TYR00.0240.00648.466-0.003-0.0030.0000.0000.0000.000
301A330THR00.0080.00249.641-0.001-0.0010.0000.0000.0000.000
302A331ASP-1-0.833-0.90047.418-0.052-0.0520.0000.0000.0000.000
303A332THR0-0.020-0.01042.385-0.003-0.0030.0000.0000.0000.000
304A333SER0-0.099-0.05940.0450.0010.0010.0000.0000.0000.000
305A334VAL00.0140.03834.415-0.002-0.0020.0000.0000.0000.000
306A335VAL00.0230.00732.3430.0040.0040.0000.0000.0000.000
307A336ASN0-0.039-0.03129.570-0.013-0.0130.0000.0000.0000.000
308A337MET00.0370.02029.147-0.008-0.0080.0000.0000.0000.000
309A338PHE0-0.067-0.03726.409-0.004-0.0040.0000.0000.0000.000
310A339ASP-1-0.805-0.89321.193-0.240-0.2400.0000.0000.0000.000
311A340ASP-1-0.946-0.96022.173-0.180-0.1800.0000.0000.0000.000
312A341ALA00.0550.01117.514-0.028-0.0280.0000.0000.0000.000
313A342THR0-0.085-0.02819.0550.0320.0320.0000.0000.0000.000
314A343ILE00.0720.02013.345-0.034-0.0340.0000.0000.0000.000
315A344GLY0-0.048-0.01917.6350.0360.0360.0000.0000.0000.000
316A345GLY00.064-0.00918.159-0.026-0.0260.0000.0000.0000.000
317A346GLU-1-0.875-0.89319.495-0.013-0.0130.0000.0000.0000.000
318A347MET00.0020.00119.3690.0140.0140.0000.0000.0000.000