FMODB

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

Last updated: 2025-10-06

All entries: 70436

Number of unique PDB entries: 28101

tag_button

FMODB ID: 2M7ZR

Calculation Name: 1JPA-A-Xray547

Preferred Name: Ephrin type-B receptor 2

Target Type: SINGLE PROTEIN

Ligand Name: phosphoaminophosphonic acid-adenylate ester

Ligand 3-letter code: ANP

Ligand of Interest (LOI):

PDB ID: 1JPA

Chain ID: A

ChEMBL ID: CHEMBL5961

UniProt ID: P54763

Base Structure: X-ray

Registration Date: 2025-10-05

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None


IFIE MAP

IFIE Diagram


Modeling method
Optimization MOE:Amber10:EHT
Restraint OptAll
Protonation MOE:Protonate 3D
Complement MOE:Homology Modeling
Water No
Procedure Manual calculation
FMO calculation
FMO method FMO2-MP2/6-31G(d)
Fragmentation Auto
Number of fragment 276
LigandResidueName
LigandFragmentNumber 0
LigandCharge
Software ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922
Total energy (hartree)
FMO2-HF: Electronic energy -3920394.803037
FMO2-HF: Nuclear repulsion 3807611.142198
FMO2-HF: Total energy -112783.660839
FMO2-MP2: Total energy -113105.505334


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:602:LYS)


Summations of interaction energy for fragment #1(A:602:LYS)
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.
-322.931-319.273.281-2.523-4.417-0.03
Interaction energy analysis for fragmet #1(A:602:LYS)
Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE
Single fragment Multi fragments
Fragment list
Charge [e] FCHARGE : 2 / q_Mulliken : 1.758 / q_NPA : 1.868
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].
3A604PHE00.0500.0363.583-5.167-2.603-0.003-1.331-1.229-0.007
84A685PHE0-0.101-0.0534.122-16.703-16.3860.000-0.044-0.2730.000
85A686ASP-1-0.924-0.9574.544-74.062-73.930-0.001-0.007-0.1240.000
143A744TYR0-0.0010.0134.578-4.402-4.250-0.001-0.005-0.1450.000
147A748MET0-0.047-0.0112.743-25.351-24.8553.286-1.136-2.646-0.023
4A605ILE0-0.032-0.0176.1253.8533.8530.0000.0000.0000.000
5A606ASP-1-0.840-0.9068.452-37.369-37.3690.0000.0000.0000.000
6A607PRO00.0680.03711.9690.9010.9010.0000.0000.0000.000
7A608PHE0-0.079-0.06113.4952.0972.0970.0000.0000.0000.000
8A609THR0-0.082-0.05113.2341.2651.2650.0000.0000.0000.000
9A610PHE0-0.0090.00710.1680.7220.7220.0000.0000.0000.000
10A611GLU-1-0.956-0.98115.980-27.323-27.3230.0000.0000.0000.000
11A612ASP-1-0.824-0.90018.573-27.896-27.8960.0000.0000.0000.000
12A613PRO0-0.011-0.00916.538-1.474-1.4740.0000.0000.0000.000
13A614ASN0-0.043-0.03716.076-1.478-1.4780.0000.0000.0000.000
14A615GLU-1-0.864-0.91313.558-37.622-37.6220.0000.0000.0000.000
15A616ALA00.0640.03411.603-2.343-2.3430.0000.0000.0000.000
16A617VAL0-0.037-0.02811.234-2.654-2.6540.0000.0000.0000.000
17A618ARG10.7990.89812.31632.87732.8770.0000.0000.0000.000
18A619GLU-1-0.931-0.9628.367-53.355-53.3550.0000.0000.0000.000
19A620PHE0-0.058-0.0295.959-7.134-7.1340.0000.0000.0000.000
20A621ALA00.0230.0188.121-1.232-1.2320.0000.0000.0000.000
21A622LYS10.8710.95611.04542.54442.5440.0000.0000.0000.000
22A623GLU-1-0.759-0.84812.436-27.993-27.9930.0000.0000.0000.000
23A624ILE0-0.067-0.03515.8420.0640.0640.0000.0000.0000.000
24A625ASP-1-0.825-0.89018.431-22.539-22.5390.0000.0000.0000.000
25A626ILE00.0680.01822.042-0.124-0.1240.0000.0000.0000.000
26A627SER0-0.057-0.04124.4970.3530.3530.0000.0000.0000.000
27A628CYS0-0.067-0.03621.5490.2300.2300.0000.0000.0000.000
28A629VAL0-0.008-0.00921.540-0.099-0.0990.0000.0000.0000.000
29A630LYS10.8450.94224.13322.81822.8180.0000.0000.0000.000
30A631ILE00.0130.00426.281-0.713-0.7130.0000.0000.0000.000
31A632GLU-1-0.942-0.96628.104-18.838-18.8380.0000.0000.0000.000
32A633GLN0-0.037-0.02829.5401.0511.0510.0000.0000.0000.000
33A634VAL00.0170.01129.311-0.839-0.8390.0000.0000.0000.000
34A635ILE0-0.067-0.03127.0050.4340.4340.0000.0000.0000.000
35A636GLY00.0250.00229.1660.4550.4550.0000.0000.0000.000
36A637ALA0-0.0130.00129.330-0.205-0.2050.0000.0000.0000.000
37A638GLY00.0360.00926.416-0.556-0.5560.0000.0000.0000.000
38A639GLU-1-0.957-0.96824.961-23.953-23.9530.0000.0000.0000.000
39A640PHE00.002-0.01723.1440.8920.8920.0000.0000.0000.000
40A641GLY00.0160.00626.7410.5030.5030.0000.0000.0000.000
41A642GLU-1-0.924-0.94228.117-19.305-19.3050.0000.0000.0000.000
42A643VAL00.000-0.00423.788-1.037-1.0370.0000.0000.0000.000
43A644CYS0-0.0030.00725.1901.2091.2090.0000.0000.0000.000
44A645SER00.0370.02524.687-1.014-1.0140.0000.0000.0000.000
45A646GLY00.0430.01124.8500.7990.7990.0000.0000.0000.000
46A647HIS0-0.0190.00124.119-0.533-0.5330.0000.0000.0000.000
47A648LEU00.0160.02017.5040.0330.0330.0000.0000.0000.000
48A649LYS10.8060.87121.88321.29321.2930.0000.0000.0000.000
49A650LEU00.0210.00521.474-0.076-0.0760.0000.0000.0000.000
50A651PRO00.0260.01416.226-0.649-0.6490.0000.0000.0000.000
51A652GLY00.0830.04615.720-2.499-2.4990.0000.0000.0000.000
52A653LYS10.9010.94417.54425.58725.5870.0000.0000.0000.000
53A654ARG10.8610.91920.70126.16826.1680.0000.0000.0000.000
54A655GLU-1-0.790-0.88221.746-22.598-22.5980.0000.0000.0000.000
55A656ILE0-0.0130.00817.7290.6060.6060.0000.0000.0000.000
56A657PHE00.0660.03422.1560.3410.3410.0000.0000.0000.000
57A658VAL0-0.031-0.02418.713-1.233-1.2330.0000.0000.0000.000
58A659ALA00.0180.01420.0431.6451.6450.0000.0000.0000.000
59A660ILE0-0.008-0.00519.954-1.493-1.4930.0000.0000.0000.000
60A661LYS10.8410.91319.90530.79230.7920.0000.0000.0000.000
61A662THR0-0.004-0.01922.470-0.345-0.3450.0000.0000.0000.000
62A663LEU0-0.0550.00024.1190.0510.0510.0000.0000.0000.000
63A664LYS10.9080.95326.11021.69121.6910.0000.0000.0000.000
64A665SER00.011-0.00529.871-0.179-0.1790.0000.0000.0000.000
65A666GLY0-0.008-0.01132.0730.3660.3660.0000.0000.0000.000
66A667TYR0-0.0090.01127.3870.0070.0070.0000.0000.0000.000
67A668THR00.0180.00129.8330.0140.0140.0000.0000.0000.000
68A669GLU-1-0.825-0.91924.358-24.816-24.8160.0000.0000.0000.000
69A670LYS10.8280.90225.03523.09723.0970.0000.0000.0000.000
70A671GLN00.016-0.00524.538-0.702-0.7020.0000.0000.0000.000
71A672ARG10.8620.91920.58226.12626.1260.0000.0000.0000.000
72A673ARG10.9000.95320.04125.75925.7590.0000.0000.0000.000
73A674ASP-1-0.752-0.87319.708-27.742-27.7420.0000.0000.0000.000
74A675PHE0-0.0130.01920.052-1.250-1.2500.0000.0000.0000.000
75A676LEU0-0.001-0.00917.402-1.088-1.0880.0000.0000.0000.000
76A677SER0-0.035-0.02215.902-2.431-2.4310.0000.0000.0000.000
77A678GLU-1-0.699-0.81614.625-34.765-34.7650.0000.0000.0000.000
78A679ALA0-0.016-0.01713.648-2.843-2.8430.0000.0000.0000.000
79A680SER0-0.062-0.04111.386-3.271-3.2710.0000.0000.0000.000
80A681ILE0-0.0050.01210.249-4.899-4.8990.0000.0000.0000.000
81A682MET0-0.004-0.0039.376-4.993-4.9930.0000.0000.0000.000
82A683GLY00.0220.0058.376-3.478-3.4780.0000.0000.0000.000
83A684GLN0-0.092-0.0425.250-12.902-12.9020.0000.0000.0000.000
86A687HIS00.0300.0016.376-1.552-1.5520.0000.0000.0000.000
87A688PRO0-0.018-0.0109.5153.2023.2020.0000.0000.0000.000
88A689ASN0-0.062-0.03512.9462.1292.1290.0000.0000.0000.000
89A690VAL00.0000.00110.0321.3661.3660.0000.0000.0000.000
90A691ILE0-0.019-0.00312.554-0.019-0.0190.0000.0000.0000.000
91A692HIS0-0.054-0.0299.363-6.020-6.0200.0000.0000.0000.000
92A693LEU00.0160.00310.2724.0744.0740.0000.0000.0000.000
93A694GLU-1-0.907-0.94811.076-39.878-39.8780.0000.0000.0000.000
94A695GLY0-0.021-0.03713.243-0.922-0.9220.0000.0000.0000.000
95A696VAL00.0050.01014.1601.0171.0170.0000.0000.0000.000
96A697VAL0-0.0300.00016.8950.3100.3100.0000.0000.0000.000
97A698THR0-0.031-0.06218.1890.9090.9090.0000.0000.0000.000
98A699LYS10.9120.96219.34529.30229.3020.0000.0000.0000.000
99A700SER0-0.031-0.02523.2851.0871.0870.0000.0000.0000.000
100A701THR0-0.0350.00925.588-0.351-0.3510.0000.0000.0000.000
101A702PRO00.0270.00026.8820.5610.5610.0000.0000.0000.000
102A703VAL00.0220.01421.670-0.409-0.4090.0000.0000.0000.000
103A704MET0-0.057-0.03921.7340.6850.6850.0000.0000.0000.000
104A705ILE00.0170.02216.086-1.273-1.2730.0000.0000.0000.000
105A706ILE0-0.035-0.01616.9351.6671.6670.0000.0000.0000.000
106A707THR00.0240.00514.897-2.316-2.3160.0000.0000.0000.000
107A708GLU-1-0.753-0.85214.872-35.845-35.8450.0000.0000.0000.000
108A709PHE0-0.015-0.00917.3320.5500.5500.0000.0000.0000.000
109A710MET0-0.054-0.01119.015-0.425-0.4250.0000.0000.0000.000
110A711GLU-1-0.914-0.97121.957-21.824-21.8240.0000.0000.0000.000
111A712ASN0-0.046-0.02225.2861.4181.4180.0000.0000.0000.000
112A713GLY00.0150.02225.2410.5550.5550.0000.0000.0000.000
113A714SER0-0.009-0.01724.702-0.825-0.8250.0000.0000.0000.000
114A715LEU00.008-0.00323.6120.9680.9680.0000.0000.0000.000
115A716ASP-1-0.791-0.90026.254-20.819-20.8190.0000.0000.0000.000
116A717SER0-0.030-0.02428.9121.0841.0840.0000.0000.0000.000
117A718PHE00.0070.01028.3550.6140.6140.0000.0000.0000.000
118A719LEU0-0.028-0.00628.2620.5320.5320.0000.0000.0000.000
119A720ARG10.8880.94231.57719.78219.7820.0000.0000.0000.000
120A721GLN0-0.082-0.03332.8950.3160.3160.0000.0000.0000.000
121A722ASN0-0.092-0.04932.7320.5740.5740.0000.0000.0000.000
122A723ASP-1-0.841-0.92735.280-16.815-16.8150.0000.0000.0000.000
123A724GLY00.0160.01236.6060.4020.4020.0000.0000.0000.000
124A725GLN0-0.121-0.05535.4590.2640.2640.0000.0000.0000.000
125A726PHE0-0.027-0.01131.378-0.371-0.3710.0000.0000.0000.000
126A727THR0-0.005-0.02432.4420.1270.1270.0000.0000.0000.000
127A728VAL00.0740.02330.904-0.657-0.6570.0000.0000.0000.000
128A729ILE00.004-0.00628.214-0.693-0.6930.0000.0000.0000.000
129A730GLN00.0520.04927.441-0.466-0.4660.0000.0000.0000.000
130A731LEU00.0560.03926.728-1.070-1.0700.0000.0000.0000.000
131A732VAL00.007-0.00724.856-0.927-0.9270.0000.0000.0000.000
132A733GLY0-0.0030.00023.332-1.224-1.2240.0000.0000.0000.000
133A734MET0-0.013-0.00521.974-1.480-1.4800.0000.0000.0000.000
134A735LEU00.0260.02121.387-1.546-1.5460.0000.0000.0000.000
135A736ARG10.8130.88716.22631.21531.2150.0000.0000.0000.000
136A737GLY00.0240.00117.603-1.887-1.8870.0000.0000.0000.000
137A738ILE00.0350.01416.342-2.509-2.5090.0000.0000.0000.000
138A739ALA0-0.010-0.00116.159-1.806-1.8060.0000.0000.0000.000
139A740ALA0-0.036-0.02713.725-1.978-1.9780.0000.0000.0000.000
140A741GLY00.0330.02511.843-3.663-3.6630.0000.0000.0000.000
141A742MET00.0080.01011.388-3.440-3.4400.0000.0000.0000.000
142A743LYS10.7220.8409.32750.28750.2870.0000.0000.0000.000
144A745LEU00.0310.0146.927-7.005-7.0050.0000.0000.0000.000
145A746ALA0-0.020-0.0068.907-1.330-1.3300.0000.0000.0000.000
146A747ASP-1-0.835-0.8995.705-57.572-57.5720.0000.0000.0000.000
148A749ASN0-0.059-0.0265.5683.3563.3560.0000.0000.0000.000
149A750TYR00.0180.0189.0372.2422.2420.0000.0000.0000.000
150A751VAL0-0.087-0.05510.5681.8011.8010.0000.0000.0000.000
151A752HIS0-0.006-0.00614.3331.1501.1500.0000.0000.0000.000
152A753ARG10.9030.93716.03132.28732.2870.0000.0000.0000.000
153A754ASP-1-0.844-0.90419.412-23.637-23.6370.0000.0000.0000.000
154A755LEU00.0150.01717.8910.2640.2640.0000.0000.0000.000
155A756ALA00.026-0.01520.4971.2271.2270.0000.0000.0000.000
156A757ALA00.021-0.00122.740-0.978-0.9780.0000.0000.0000.000
157A758ARG10.8310.90724.62523.93623.9360.0000.0000.0000.000
158A759ASN0-0.042-0.00720.3230.7290.7290.0000.0000.0000.000
159A760ILE0-0.061-0.01718.723-1.964-1.9640.0000.0000.0000.000
160A761LEU00.0250.01319.2641.4871.4870.0000.0000.0000.000
161A762VAL00.0180.00120.781-1.194-1.1940.0000.0000.0000.000
162A763ASN00.0280.01219.8911.2691.2690.0000.0000.0000.000
163A764SER00.0600.03222.9980.1970.1970.0000.0000.0000.000
164A765ASN0-0.074-0.03322.7161.4931.4930.0000.0000.0000.000
165A766LEU00.013-0.00124.625-0.299-0.2990.0000.0000.0000.000
166A767VAL0-0.023-0.00518.295-0.483-0.4830.0000.0000.0000.000
167A768CYS0-0.0300.00820.5350.2470.2470.0000.0000.0000.000
168A769LYS10.7920.87514.20037.00037.0000.0000.0000.0000.000
169A770VAL0-0.014-0.01214.0321.8081.8080.0000.0000.0000.000
170A771SER00.0310.00615.069-2.469-2.4690.0000.0000.0000.000
171A772ASP-1-0.936-0.97017.018-29.531-29.5310.0000.0000.0000.000
172A773PHE-1-0.800-0.91212.716-38.542-38.5420.0000.0000.0000.000
173A797PRO10.9010.93925.92622.14022.1400.0000.0000.0000.000
174A798ILE00.0710.02227.593-0.176-0.1760.0000.0000.0000.000
175A799ARG10.8180.89629.15017.79417.7940.0000.0000.0000.000
176A800TRP00.011-0.00624.9040.6810.6810.0000.0000.0000.000
177A801THR0-0.047-0.00124.469-0.735-0.7350.0000.0000.0000.000
178A802ALA00.0530.04524.0380.7510.7510.0000.0000.0000.000
179A803PRO00.0770.03025.9790.0380.0380.0000.0000.0000.000
180A804GLU-1-0.808-0.88823.645-24.021-24.0210.0000.0000.0000.000
181A805ALA0-0.053-0.02423.518-0.154-0.1540.0000.0000.0000.000
182A806ILE0-0.0030.00825.4880.0560.0560.0000.0000.0000.000
183A807GLN0-0.021-0.00428.9200.0570.0570.0000.0000.0000.000
184A808TYR0-0.044-0.03527.6300.2220.2220.0000.0000.0000.000
185A809ARG10.9570.98325.34920.54720.5470.0000.0000.0000.000
186A810LYS10.9270.97623.06621.51721.5170.0000.0000.0000.000
187A811PHE00.0040.00119.5170.0080.0080.0000.0000.0000.000
188A812THR00.0100.00217.171-0.848-0.8480.0000.0000.0000.000
189A813SER00.1150.04813.2880.9210.9210.0000.0000.0000.000
190A814ALA0-0.0060.00115.9000.5250.5250.0000.0000.0000.000
191A815SER0-0.040-0.01419.1361.6791.6790.0000.0000.0000.000
192A816ASP-1-0.713-0.86116.058-34.231-34.2310.0000.0000.0000.000
193A817VAL0-0.043-0.01617.8390.4270.4270.0000.0000.0000.000
194A818TRP00.0240.01920.1270.8470.8470.0000.0000.0000.000
195A819SER0-0.039-0.04121.1800.5150.5150.0000.0000.0000.000
196A820TYR0-0.008-0.03119.4180.7430.7430.0000.0000.0000.000
197A821GLY00.0500.01121.7420.5550.5550.0000.0000.0000.000
198A822ILE0-0.073-0.01725.0100.9240.9240.0000.0000.0000.000
199A823VAL00.0040.01722.1610.5520.5520.0000.0000.0000.000
200A824MET0-0.057-0.02924.0020.2570.2570.0000.0000.0000.000
201A825TRP00.0540.01826.2510.4280.4280.0000.0000.0000.000
202A826GLU-1-0.767-0.87226.452-22.655-22.6550.0000.0000.0000.000
203A827VAL0-0.030-0.01925.3250.4790.4790.0000.0000.0000.000
204A828MET0-0.037-0.02028.6630.2860.2860.0000.0000.0000.000
205A829SER0-0.011-0.01331.2650.8340.8340.0000.0000.0000.000
206A830TYR00.0090.01232.4040.1800.1800.0000.0000.0000.000
207A831GLY00.012-0.00230.8960.1180.1180.0000.0000.0000.000
208A832GLU-1-0.880-0.93131.861-16.628-16.6280.0000.0000.0000.000
209A833ARG10.8380.90932.81316.67116.6710.0000.0000.0000.000
210A834PRO0-0.001-0.00529.8040.5060.5060.0000.0000.0000.000
211A835TYR00.002-0.01931.0140.2860.2860.0000.0000.0000.000
212A836TRP00.0730.04036.1690.4220.4220.0000.0000.0000.000
213A837ASP-1-0.894-0.94437.860-15.427-15.4270.0000.0000.0000.000
214A838MET0-0.0550.01538.1170.0500.0500.0000.0000.0000.000
215A839THR00.018-0.02238.249-0.606-0.6060.0000.0000.0000.000
216A840ASN0-0.003-0.03134.454-0.414-0.4140.0000.0000.0000.000
217A841GLN0-0.0040.01536.048-0.446-0.4460.0000.0000.0000.000
218A842ASP-1-0.754-0.84738.674-15.125-15.1250.0000.0000.0000.000
219A843VAL0-0.0030.00033.217-0.074-0.0740.0000.0000.0000.000
220A844ILE0-0.059-0.01733.625-0.319-0.3190.0000.0000.0000.000
221A845ASN00.006-0.01335.5880.2020.2020.0000.0000.0000.000
222A846ALA00.0010.00337.4420.1630.1630.0000.0000.0000.000
223A847ILE0-0.060-0.02731.692-0.080-0.0800.0000.0000.0000.000
224A848GLU-1-0.910-0.96335.036-16.540-16.5400.0000.0000.0000.000
225A849GLN0-0.096-0.04136.8610.4530.4530.0000.0000.0000.000
226A850ASP-1-0.888-0.93435.627-16.756-16.7560.0000.0000.0000.000
227A851TYR00.0440.03336.709-0.181-0.1810.0000.0000.0000.000
228A852ARG10.8030.88931.14218.03718.0370.0000.0000.0000.000
229A853LEU0-0.0050.01831.8750.4880.4880.0000.0000.0000.000
230A854PRO00.0170.02034.603-0.218-0.2180.0000.0000.0000.000
231A855PRO00.0230.00334.717-0.461-0.4610.0000.0000.0000.000
232A856PRO0-0.010-0.00832.8070.4390.4390.0000.0000.0000.000
233A857MET00.0110.00136.0960.2010.2010.0000.0000.0000.000
234A858ASP-1-0.906-0.94837.237-15.836-15.8360.0000.0000.0000.000
235A859CYS0-0.054-0.01532.620-0.736-0.7360.0000.0000.0000.000
236A860PRO0-0.055-0.01632.6120.1370.1370.0000.0000.0000.000
237A861SER00.031-0.01933.223-0.403-0.4030.0000.0000.0000.000
238A862ALA0-0.045-0.02230.801-0.357-0.3570.0000.0000.0000.000
239A863LEU0-0.008-0.02527.133-0.805-0.8050.0000.0000.0000.000
240A864HIS00.017-0.00828.974-0.457-0.4570.0000.0000.0000.000
241A865GLN0-0.035-0.01829.9670.3220.3220.0000.0000.0000.000
242A866LEU00.009-0.00123.239-0.501-0.5010.0000.0000.0000.000
243A867MET0-0.0140.00625.996-0.666-0.6660.0000.0000.0000.000
244A868LEU00.0230.01027.781-0.220-0.2200.0000.0000.0000.000
245A869ASP-1-0.904-0.94225.994-21.145-21.1450.0000.0000.0000.000
246A870CYS0-0.099-0.05923.363-1.084-1.0840.0000.0000.0000.000
247A871TRP00.0000.00024.774-0.161-0.1610.0000.0000.0000.000
248A872GLN00.0600.03026.6391.1451.1450.0000.0000.0000.000
249A873LYS10.8790.93227.55116.64516.6450.0000.0000.0000.000
250A874ASP-1-0.840-0.92126.397-22.450-22.4500.0000.0000.0000.000
251A875ARG10.9800.97621.34025.36825.3680.0000.0000.0000.000
252A876ASN0-0.110-0.06522.393-2.050-2.0500.0000.0000.0000.000
253A877HIS0-0.041-0.01823.484-0.008-0.0080.0000.0000.0000.000
254A878ARG10.7350.86622.26024.48724.4870.0000.0000.0000.000
255A879PRO0-0.0210.01421.141-0.904-0.9040.0000.0000.0000.000
256A880LYS11.0170.97715.53731.66931.6690.0000.0000.0000.000
257A881PHE00.0880.03113.8800.3550.3550.0000.0000.0000.000
258A882GLY00.0070.01114.727-0.015-0.0150.0000.0000.0000.000
259A883GLN00.0140.01115.2020.5080.5080.0000.0000.0000.000
260A884ILE00.0350.04318.3621.2241.2240.0000.0000.0000.000
261A885VAL00.0430.02314.9491.1211.1210.0000.0000.0000.000
262A886ASN0-0.060-0.04417.0701.0941.0940.0000.0000.0000.000
263A887THR0-0.048-0.02920.0381.4981.4980.0000.0000.0000.000
264A888LEU00.0670.03220.3030.9570.9570.0000.0000.0000.000
265A889ASP-1-0.826-0.88719.368-29.343-29.3430.0000.0000.0000.000
266A890LYS10.8810.94322.68924.71824.7180.0000.0000.0000.000
267A891MET00.0390.03425.7480.6140.6140.0000.0000.0000.000
268A892ILE00.0020.00223.0080.6640.6640.0000.0000.0000.000
269A893ARG10.8930.94420.59227.01727.0170.0000.0000.0000.000
270A894ASN0-0.070-0.02327.8601.1671.1670.0000.0000.0000.000
271A895PRO00.0870.04430.8400.2910.2910.0000.0000.0000.000
272A896ASN0-0.012-0.02432.4430.3590.3590.0000.0000.0000.000
273A897SER0-0.057-0.03830.9330.2050.2050.0000.0000.0000.000
274A898LEU0-0.022-0.01229.483-0.070-0.0700.0000.0000.0000.000
275A899LYS10.8970.95433.53716.80416.8040.0000.0000.0000.000
276A900ALA-1-0.764-0.83135.965-16.547-16.5470.0000.0000.0000.000