FMODB

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

Last updated: 2025-04-23

All entries: 37539

Number of unique PDB entries: 7791

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FMODB ID: KR5M3

Calculation Name: 5RF7-A-Xray170

Preferred Name:

Target Type:

Ligand Name: 1-(4-methylpiperazin-1-yl)-2-(1h-pyrrolo[2,3-b]pyridin-3-yl)ethan-1-one

ligand 3-letter code: T67

PDB ID: 5RF7

Chain ID: A

ChEMBL ID:

UniProt ID: P0DTD1

Base Structure: X-ray

Registration Date: 2020-11-02

Reference: T. Ohyama, K. Kamisaka, C. Watanabe, T. Honma et. al., FMO-based interaction energy analysis of SARS-Cov-2 main protease and ligand complexes, To be published.

DOI:

Apendix: None


IFIE MAP

IFIE Diagram


Modeling method
Optimization MOE:Amber10:EHT
Restraint OptH
Protonation MOE:Protonate 3D
Complement MOE:Structure Preparation
Water Waters within average of the temperature factors of receptor.
Procedure Auto-FMO protocol ver. 1.20200406
FMO calculation
FMO method FMO2-MP2/6-31G(d)
Fragmentation Auto
Number of fragment 331
LigandResidueName T67
LigandFragmentNumber 331
LigandCharge T67=1
Software ABINIT-MP - Open Ver.1 Rev. 15 / 20190524
Total energy (hartree)
FMO2-HF: Electronic energy -4436192.229255
FMO2-HF: Nuclear repulsion 4312245.558005
FMO2-HF: Total energy -123946.67125
FMO2-MP2: Total energy -124295.904662


3D Structure
Snapshot
 
Ligand structure

T67

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.
-200.143-178.37253.010-18.948-55.8360.088


Interactive mode: IFIE and PIEDA for fragment #331(A:404:T67 )


Summations of interaction energy for fragment #331(A:404:T67 )
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.
-200.143-178.37253.01-18.948-55.836-0.088
Interaction energy analysis for fragmet #331(A:404:T67 )
Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE
Single fragment Multi fragments
Fragment list
Charge [e] FCHARGE : 1 / q_Mulliken : 0.913 / q_NPA : 0.980
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].
1A1SER 00.0350.00934.3810.0540.0540.0000.0000.0000.000
2A2GLY 0-0.070-0.01831.182-0.072-0.0720.0000.0000.0000.000
3A3PHE 00.018-0.00525.570-0.024-0.0240.0000.0000.0000.000
4A4ARG 10.9300.95123.4199.6879.6870.0000.0000.0000.000
5A5LYS 10.9420.98418.04412.36712.3670.0000.0000.0000.000
6A6MET 0-0.0240.00620.504-0.126-0.1260.0000.0000.0000.000
7A7ALA 00.0290.02217.363-0.226-0.2260.0000.0000.0000.000
8A8PHE 0-0.006-0.02119.1170.6110.6110.0000.0000.0000.000
9A9PRO 00.0130.00219.759-0.321-0.3210.0000.0000.0000.000
10A10SER 00.015-0.02417.475-0.127-0.1270.0000.0000.0000.000
11A11GLY 00.0280.03019.339-0.363-0.3630.0000.0000.0000.000
12A12LYS 10.9210.95321.85210.40910.4090.0000.0000.0000.000
13A13VAL 00.0560.04115.590-0.099-0.0990.0000.0000.0000.000
14A14GLU -1-0.825-0.90417.639-13.137-13.1370.0000.0000.0000.000
15A15GLY 0-0.075-0.02118.652-0.184-0.1840.0000.0000.0000.000
16A16CYS 0-0.037-0.01817.9970.3820.3820.0000.0000.0000.000
17A17MET 0-0.0650.00812.270-0.695-0.6950.0000.0000.0000.000
18A18VAL 0-0.0030.00115.2310.8820.8820.0000.0000.0000.000
19A19GLN 00.0070.00213.668-1.639-1.6390.0000.0000.0000.000
20A20VAL 0-0.006-0.01012.0431.1361.1360.0000.0000.0000.000
21A21THR 00.0480.03911.793-1.927-1.9270.0000.0000.0000.000
22A22CYS 0-0.0150.02210.7261.6811.6810.0000.0000.0000.000
23A23GLY 0-0.033-0.01111.488-1.385-1.3850.0000.0000.0000.000
24A24THR 0-0.012-0.02111.6940.5930.5930.0000.0000.0000.000
25A25THR 00.0170.0326.4990.6490.6490.0000.0000.0000.000
26A26THR 0-0.021-0.0359.5141.1581.1580.0000.0000.0000.000
27A27LEU 0-0.068-0.0365.731-2.280-2.2800.0000.0000.0000.000
28A28ASN 0-0.051-0.0278.1684.4444.4440.0000.0000.0000.000
29A29GLY 00.0160.00310.473-2.057-2.0570.0000.0000.0000.000
30A30LEU 0-0.0020.00013.1240.9720.9720.0000.0000.0000.000
31A31TRP 0-0.019-0.01615.283-0.029-0.0290.0000.0000.0000.000
32A32LEU 0-0.012-0.00518.5100.5300.5300.0000.0000.0000.000
33A33ASP -1-0.785-0.88221.396-12.114-12.1140.0000.0000.0000.000
34A34ASP -1-0.929-0.95024.130-12.318-12.3180.0000.0000.0000.000
35A35VAL 0-0.016-0.01018.888-0.326-0.3260.0000.0000.0000.000
36A36VAL 0-0.003-0.00615.549-0.008-0.0080.0000.0000.0000.000
37A37TYR 00.0110.01114.530-0.637-0.6370.0000.0000.0000.000
38A38CYS 00.014-0.00210.0200.5690.5690.0000.0000.0000.000
39A39PRO 00.0400.0285.9820.8840.8840.0000.0000.0000.000
40A40ARG 10.8460.8916.41534.30734.3070.0000.0000.0000.000
41A41HIS 0-0.063-0.0462.825-5.647-1.6692.111-1.683-4.405-0.019
42A42VAL 00.0130.0084.747-0.832-0.7460.000-0.009-0.0780.000
43A43ILE 0-0.051-0.0377.0662.7872.7870.0000.0000.0000.000
44A44CYS 0-0.103-0.0384.1803.6283.7650.000-0.011-0.1250.000
45A45THR 00.0310.0336.970-2.075-2.0750.0000.0000.0000.000
46A46SER 0-0.022-0.0336.085-4.213-4.2130.0000.0000.0000.000
47A47GLU -1-0.873-0.9506.736-29.721-29.7210.0000.0000.0000.000
48A48ASP -1-0.793-0.8967.531-30.016-30.0160.0000.0000.0000.000
49A49MET 0-0.034-0.0061.959-15.015-17.64211.887-2.637-6.623-0.025
50A50LEU 00.0110.0104.017-6.502-6.2130.002-0.079-0.2130.000
51A51ASN 0-0.087-0.0406.7570.7710.7710.0000.0000.0000.000
52A52PRO 00.0290.0544.3793.3743.4550.000-0.006-0.0750.000
53A53ASN 00.0270.0177.5970.7630.7630.0000.0000.0000.000
54A54TYR 00.037-0.0273.296-0.1770.3230.017-0.167-0.350-0.001
55A55GLU -1-0.847-0.9139.747-18.085-18.0850.0000.0000.0000.000
56A56ASP -1-0.887-0.94213.364-17.748-17.7480.0000.0000.0000.000
57A57LEU 0-0.066-0.0458.2640.8420.8420.0000.0000.0000.000
58A58LEU 0-0.021-0.01712.2780.5370.5370.0000.0000.0000.000
59A59ILE 00.0150.02313.6391.1831.1830.0000.0000.0000.000
60A60ARG 10.8610.93615.41017.08617.0860.0000.0000.0000.000
61A61LYS 10.8840.95512.60122.49422.4940.0000.0000.0000.000
62A62SER 00.018-0.00116.6260.9480.9480.0000.0000.0000.000
63A63ASN 00.0560.03318.398-1.303-1.3030.0000.0000.0000.000
64A64HIS 00.0310.04819.479-0.271-0.2710.0000.0000.0000.000
65A65ASN 0-0.035-0.01216.2290.1620.1620.0000.0000.0000.000
66A66PHE 00.0170.00712.159-1.270-1.2700.0000.0000.0000.000
67A67LEU 0-0.0110.00315.8631.1111.1110.0000.0000.0000.000
68A68VAL 00.0400.01916.272-1.080-1.0800.0000.0000.0000.000
69A69GLN 0-0.037-0.01417.9040.8840.8840.0000.0000.0000.000
70A70ALA 00.0800.03618.612-0.734-0.7340.0000.0000.0000.000
71A71GLY 00.0260.01720.3570.7200.7200.0000.0000.0000.000
72A72ASN 0-0.024-0.02721.300-0.871-0.8710.0000.0000.0000.000
73A73VAL 0-0.0110.00023.6600.4190.4190.0000.0000.0000.000
74A74GLN 0-0.050-0.02020.489-1.127-1.1270.0000.0000.0000.000
75A75LEU 00.0200.01620.8870.5650.5650.0000.0000.0000.000
76A76ARG 10.9350.97422.40110.68710.6870.0000.0000.0000.000
77A77VAL 00.0220.01118.7230.1260.1260.0000.0000.0000.000
78A78ILE 0-0.087-0.06821.9600.3580.3580.0000.0000.0000.000
79A79GLY 0-0.018-0.01321.9710.5300.5300.0000.0000.0000.000
80A80HIS 0-0.025-0.02216.265-0.761-0.7610.0000.0000.0000.000
81A81SER 0-0.0180.00017.0820.6510.6510.0000.0000.0000.000
82A82MET 00.0250.04511.315-2.177-2.1770.0000.0000.0000.000
83A83GLN 00.0130.01313.9641.3961.3960.0000.0000.0000.000
84A84ASN 0-0.036-0.01112.537-0.986-0.9860.0000.0000.0000.000
85A85CYS 00.004-0.0077.231-0.974-0.9740.0000.0000.0000.000
86A86VAL 00.0040.0128.494-3.542-3.5420.0000.0000.0000.000
87A87LEU 0-0.028-0.01910.6311.3881.3880.0000.0000.0000.000
88A88LYS 10.9090.96712.97816.69816.6980.0000.0000.0000.000
89A89LEU 00.004-0.01614.3440.5640.5640.0000.0000.0000.000
90A90LYS 10.9731.00417.95512.24012.2400.0000.0000.0000.000
91A91VAL 00.003-0.00420.727-0.047-0.0470.0000.0000.0000.000
92A92ASP -1-0.915-0.96223.350-11.009-11.0090.0000.0000.0000.000
93A93THR 0-0.031-0.01225.9960.6330.6330.0000.0000.0000.000
94A94ALA 00.027-0.00425.680-0.519-0.5190.0000.0000.0000.000
95A95ASN 0-0.030-0.03221.4270.8190.8190.0000.0000.0000.000
96A96PRO 0-0.0010.00824.9430.2220.2220.0000.0000.0000.000
97A97LYS 10.9020.95724.04911.86511.8650.0000.0000.0000.000
98A98THR 00.0180.01723.483-0.538-0.5380.0000.0000.0000.000
99A99PRO 0-0.049-0.00422.0240.5110.5110.0000.0000.0000.000
100A100LYS 10.9000.92725.0519.2139.2130.0000.0000.0000.000
101A101TYR 0-0.053-0.04721.430-0.415-0.4150.0000.0000.0000.000
102A102LYS 10.9590.97522.32511.18711.1870.0000.0000.0000.000
103A103PHE 00.0100.01218.631-0.534-0.5340.0000.0000.0000.000
104A104VAL 0-0.005-0.00818.9360.5850.5850.0000.0000.0000.000
105A105ARG 10.8320.89914.49418.04418.0440.0000.0000.0000.000
106A106ILE 0-0.052-0.02415.3430.8600.8600.0000.0000.0000.000
107A107GLN 00.0450.01318.623-0.655-0.6550.0000.0000.0000.000
108A108PRO 00.0160.00318.193-0.194-0.1940.0000.0000.0000.000
109A109GLY 00.0400.00618.5380.7300.7300.0000.0000.0000.000
110A110GLN 0-0.045-0.02219.1490.6040.6040.0000.0000.0000.000
111A111THR 0-0.038-0.04617.191-0.796-0.7960.0000.0000.0000.000
112A112PHE 00.001-0.00511.1750.0310.0310.0000.0000.0000.000
113A113SER 0-0.007-0.00515.2230.1550.1550.0000.0000.0000.000
114A114VAL 00.0200.0158.607-0.564-0.5640.0000.0000.0000.000
115A115LEU 0-0.0050.01211.9950.8860.8860.0000.0000.0000.000
116A116ALA 00.0600.0438.706-1.275-1.2750.0000.0000.0000.000
117A117CYS 0-0.0400.0049.0082.0302.0300.0000.0000.0000.000
118A118TYR 00.0390.0216.268-2.267-2.2670.0000.0000.0000.000
119A119ASN 00.0080.00610.9390.5220.5220.0000.0000.0000.000
120A120GLY 00.0190.01012.6781.0971.0970.0000.0000.0000.000
121A121SER 0-0.064-0.02314.1891.2751.2750.0000.0000.0000.000
122A122PRO 00.034-0.00713.567-0.877-0.8770.0000.0000.0000.000
123A123SER 0-0.101-0.05111.3710.3720.3720.0000.0000.0000.000
124A124GLY 00.0330.00612.9750.7920.7920.0000.0000.0000.000
125A125VAL 0-0.025-0.01012.996-0.850-0.8500.0000.0000.0000.000
126A126TYR 00.0000.0037.5760.3750.3750.0000.0000.0000.000
127A127GLN 00.0230.03013.909-0.776-0.7760.0000.0000.0000.000
128A128CYS 00.0030.02311.031-0.545-0.5450.0000.0000.0000.000
129A129ALA 0-0.001-0.00713.7310.7580.7580.0000.0000.0000.000
130A130MET 0-0.0170.03012.377-1.210-1.2100.0000.0000.0000.000
131A131ARG 10.7160.82513.37415.74015.7400.0000.0000.0000.000
132A132PRO 00.0280.01015.857-0.576-0.5760.0000.0000.0000.000
133A133ASN 0-0.0320.01414.810-0.439-0.4390.0000.0000.0000.000
134A134PHE 0-0.023-0.03214.152-1.190-1.1900.0000.0000.0000.000
135A135THR 0-0.034-0.02510.369-1.710-1.7100.0000.0000.0000.000
136A136ILE 0-0.007-0.0157.7061.5431.5430.0000.0000.0000.000
137A137LYS 10.9100.9498.72714.05214.0520.0000.0000.0000.000
138A138GLY 00.0310.0137.1631.1861.1860.0000.0000.0000.000
139A139SER 0-0.063-0.0457.3060.6140.6140.0000.0000.0000.000
140A140PHE 0-0.009-0.0132.437-1.2890.0360.382-0.453-1.2550.001
141A141LEU 00.0650.0452.6520.7212.6991.482-1.089-2.3720.003
142A142ASN 00.0550.0103.158-7.608-4.1841.214-0.953-3.6850.011
143A143GLY 00.0350.0234.0411.1061.4060.070-0.014-0.3570.003
144A144SER 0-0.031-0.0203.578-2.219-1.6070.016-0.179-0.4500.000
145A145CYS 0-0.0350.0102.600-6.025-6.4026.382-2.199-3.8070.013
146A146GLY 00.0590.0124.8002.7062.7820.000-0.019-0.0570.000
147A147SER 0-0.036-0.0327.2493.3353.3350.0000.0000.0000.000
148A148VAL 0-0.031-0.0228.549-1.715-1.7150.0000.0000.0000.000
149A149GLY 0-0.005-0.01611.2580.6760.6760.0000.0000.0000.000
150A150PHE 0-0.025-0.03212.9230.2130.2130.0000.0000.0000.000
151A151ASN 00.008-0.00316.6820.5300.5300.0000.0000.0000.000
152A152ILE 0-0.038-0.01620.025-0.187-0.1870.0000.0000.0000.000
153A153ASP -1-0.947-0.95423.175-9.688-9.6880.0000.0000.0000.000
154A154TYR 00.0780.03326.8010.1250.1250.0000.0000.0000.000
155A155ASP -1-0.883-0.93527.775-9.655-9.6550.0000.0000.0000.000
156A156CYS 0-0.062-0.02424.711-0.227-0.2270.0000.0000.0000.000
157A157VAL 0-0.007-0.00619.510-0.027-0.0270.0000.0000.0000.000
158A158SER 0-0.024-0.01120.906-0.010-0.0100.0000.0000.0000.000
159A159PHE 00.0370.00415.742-0.295-0.2950.0000.0000.0000.000
160A160CYS 00.0320.01814.6580.3130.3130.0000.0000.0000.000
161A161TYR 0-0.0150.0536.743-1.489-1.4890.0000.0000.0000.000
162A162MET 00.0410.0548.1830.3740.3740.0000.0000.0000.000
163A163HIS 0-0.016-0.0292.229-15.495-16.0877.381-2.063-4.726-0.033
164A164HIS 0-0.008-0.0024.209-6.507-5.8980.001-0.092-0.5180.000
165A165MET 0-0.037-0.0312.221-31.072-25.4179.996-6.549-9.102-0.010
166A166GLU -1-0.832-0.8992.000-28.400-28.5936.7311.479-8.0170.010
167A167LEU 0-0.037-0.0143.644-4.164-3.1430.034-0.255-0.8000.000
168A168PRO 00.008-0.0106.2461.9541.9540.0000.0000.0000.000
169A169THR 0-0.033-0.0188.0700.9260.9260.0000.0000.0000.000
170A170GLY 00.0290.0226.5831.3561.3560.0000.0000.0000.000
171A171VAL 0-0.035-0.0017.6010.8920.8920.0000.0000.0000.000
172A172HIS 0-0.022-0.0093.360-3.317-2.5780.012-0.178-0.5730.000
173A173ALA 00.0440.0125.5412.9022.9020.0000.0000.0000.000
174A174GLY 0-0.031-0.0335.419-5.309-5.3090.0000.0000.0000.000
175A175THR 0-0.031-0.0087.7251.1111.1110.0000.0000.0000.000
176A176ASP -1-0.703-0.83910.921-18.810-18.8100.0000.0000.0000.000
177A177LEU 0-0.012-0.01413.229-1.628-1.6280.0000.0000.0000.000
178A178GLU -1-0.966-0.96915.139-15.065-15.0650.0000.0000.0000.000
179A179GLY 0-0.001-0.00511.643-0.164-0.1640.0000.0000.0000.000
180A180ASN 00.0190.00311.017-2.508-2.5080.0000.0000.0000.000
181A181PHE 00.0340.0054.786-0.0310.0610.000-0.002-0.0890.000
182A182TYR 0-0.054-0.03410.7382.9712.9710.0000.0000.0000.000
183A183GLY 00.0390.00511.872-1.591-1.5910.0000.0000.0000.000
184A184PRO 0-0.036-0.02112.348-0.220-0.2200.0000.0000.0000.000
185A185PHE 0-0.037-0.0077.503-0.680-0.6800.0000.0000.0000.000
186A186VAL 00.0440.0235.9471.2681.2680.0000.0000.0000.000
187A187ASP -1-0.711-0.8202.654-50.304-49.6890.494-0.248-0.861-0.002
188A188ARG 10.8670.9032.61228.40929.0831.808-0.478-2.004-0.011
189A189GLN 0-0.021-0.0082.568-12.911-9.7382.954-1.149-4.977-0.027
190A190THR 0-0.004-0.0053.34110.60410.7630.0360.086-0.282-0.001
191A191ALA 00.010-0.0056.003-2.333-2.3330.0000.0000.0000.000
192A192GLN 00.0120.0135.2424.6934.6930.0000.0000.0000.000
193A193ALA 00.0060.0059.236-0.091-0.0910.0000.0000.0000.000
194A194ALA 00.0320.01612.440-0.346-0.3460.0000.0000.0000.000
195A195GLY 00.0090.00313.8360.8530.8530.0000.0000.0000.000
196A196THR 00.018-0.00517.450-0.471-0.4710.0000.0000.0000.000
197A197ASP -1-0.816-0.88715.904-15.599-15.5990.0000.0000.0000.000
198A198THR 0-0.044-0.05918.4070.2660.2660.0000.0000.0000.000
199A199THR 00.0080.00520.404-0.372-0.3720.0000.0000.0000.000
200A200ILE 0-0.033-0.00718.6790.3120.3120.0000.0000.0000.000
201A201THR 00.009-0.03523.0700.1570.1570.0000.0000.0000.000
202A202VAL 00.0080.00125.7310.2950.2950.0000.0000.0000.000
203A203ASN 00.0160.00221.2410.5860.5860.0000.0000.0000.000
204A204VAL 0-0.0080.01524.9950.2220.2220.0000.0000.0000.000
205A205LEU 0-0.006-0.00426.6710.2820.2820.0000.0000.0000.000
206A206ALA 00.0320.02327.0330.2850.2850.0000.0000.0000.000
207A207TRP 0-0.024-0.01425.8810.2810.2810.0000.0000.0000.000
208A208LEU 00.0060.00028.0170.2210.2210.0000.0000.0000.000
209A209TYR 0-0.011-0.03531.3250.2040.2040.0000.0000.0000.000
210A210ALA 00.0250.01329.3160.2260.2260.0000.0000.0000.000
211A211ALA 0-0.0100.00431.1300.1790.1790.0000.0000.0000.000
212A212VAL 00.0220.01332.4930.2290.2290.0000.0000.0000.000
213A213ILE 0-0.050-0.02133.6580.2450.2450.0000.0000.0000.000
214A214ASN 0-0.064-0.05432.0260.2150.2150.0000.0000.0000.000
215A215GLY 0-0.035-0.01035.0110.0720.0720.0000.0000.0000.000
216A216ASP -1-0.799-0.88332.761-7.816-7.8160.0000.0000.0000.000
217A217ARG 10.8700.90935.6706.8836.8830.0000.0000.0000.000
218A218TRP 0-0.050-0.02533.4310.1670.1670.0000.0000.0000.000
219A219PHE 0-0.011-0.00934.1240.1030.1030.0000.0000.0000.000
220A220LEU 0-0.0090.00737.345-0.036-0.0360.0000.0000.0000.000
221A221ASN 00.0090.01939.5530.2150.2150.0000.0000.0000.000
222A222ARG 10.9130.94541.9636.0066.0060.0000.0000.0000.000
223A223PHE 0-0.046-0.01741.7370.1680.1680.0000.0000.0000.000
224A224THR 00.0640.00241.881-0.117-0.1170.0000.0000.0000.000
225A225THR 0-0.043-0.02838.021-0.006-0.0060.0000.0000.0000.000
226A226THR 00.0130.01840.7060.0520.0520.0000.0000.0000.000
227A227LEU 00.0820.03435.321-0.088-0.0880.0000.0000.0000.000
228A228ASN 0-0.005-0.01536.855-0.365-0.3650.0000.0000.0000.000
229A229ASP -1-0.831-0.88238.191-7.504-7.5040.0000.0000.0000.000
230A230PHE 00.0200.00331.306-0.130-0.1300.0000.0000.0000.000
231A231ASN 00.0560.01233.000-0.344-0.3440.0000.0000.0000.000
232A232LEU 0-0.0380.00433.557-0.230-0.2300.0000.0000.0000.000
233A233VAL 0-0.002-0.00133.409-0.156-0.1560.0000.0000.0000.000
234A234ALA 00.006-0.00829.980-0.196-0.1960.0000.0000.0000.000
235A235MET 00.0290.01429.576-0.321-0.3210.0000.0000.0000.000
236A236LYS 10.8940.96229.9088.2378.2370.0000.0000.0000.000
237A237TYR 0-0.031-0.02728.8460.0400.0400.0000.0000.0000.000
238A238ASN 0-0.0220.00424.264-0.176-0.1760.0000.0000.0000.000
239A239TYR 00.006-0.00924.619-0.425-0.4250.0000.0000.0000.000
240A240GLU -1-0.883-0.89623.494-12.141-12.1410.0000.0000.0000.000
241A241PRO 00.0000.01126.3760.4070.4070.0000.0000.0000.000
242A242LEU 0-0.025-0.01129.165-0.205-0.2050.0000.0000.0000.000
243A243THR 00.026-0.00330.8710.2950.2950.0000.0000.0000.000
244A244GLN 00.012-0.03033.2680.0650.0650.0000.0000.0000.000
245A245ASP -1-0.826-0.90231.754-9.068-9.0680.0000.0000.0000.000
246A246HIS 0-0.039-0.01927.2050.1970.1970.0000.0000.0000.000
247A247VAL 0-0.022-0.01931.4580.0410.0410.0000.0000.0000.000
248A248ASP -1-0.833-0.90534.825-7.934-7.9340.0000.0000.0000.000
249A249ILE 0-0.056-0.02628.8200.0700.0700.0000.0000.0000.000
250A250LEU 0-0.038-0.01830.207-0.015-0.0150.0000.0000.0000.000
251A251GLY 00.0350.03133.3970.1910.1910.0000.0000.0000.000
252A252PRO 0-0.024-0.02834.5290.1970.1970.0000.0000.0000.000
253A253LEU 00.0310.02530.7170.1070.1070.0000.0000.0000.000
254A254SER 0-0.051-0.02635.3840.2000.2000.0000.0000.0000.000
255A255ALA 0-0.012-0.01138.1830.1830.1830.0000.0000.0000.000
256A256GLN 0-0.037-0.01136.1730.0410.0410.0000.0000.0000.000
257A257THR 0-0.071-0.05636.7560.1510.1510.0000.0000.0000.000
258A258GLY 00.0200.02539.8790.1390.1390.0000.0000.0000.000
259A259ILE 0-0.0110.00638.5260.1010.1010.0000.0000.0000.000
260A260ALA 00.0550.05439.199-0.204-0.2040.0000.0000.0000.000
261A261VAL 00.0710.02435.010-0.056-0.0560.0000.0000.0000.000
262A262LEU 0-0.024-0.01936.935-0.136-0.1360.0000.0000.0000.000
263A263ASP -1-0.798-0.88839.052-6.805-6.8050.0000.0000.0000.000
264A264MET 0-0.0230.01834.138-0.011-0.0110.0000.0000.0000.000
265A265CYS 0-0.056-0.03034.593-0.216-0.2160.0000.0000.0000.000
266A266ALA 00.0090.02335.670-0.105-0.1050.0000.0000.0000.000
267A267SER 00.006-0.01036.4920.0610.0610.0000.0000.0000.000
268A268LEU 0-0.009-0.00329.698-0.049-0.0490.0000.0000.0000.000
269A269LYS 10.8720.92133.3827.2287.2280.0000.0000.0000.000
270A270GLU -1-0.904-0.97035.386-7.198-7.1980.0000.0000.0000.000
271A271LEU 0-0.047-0.01132.019-0.007-0.0070.0000.0000.0000.000
272A272LEU 0-0.045-0.01029.183-0.099-0.0990.0000.0000.0000.000
273A273GLN 0-0.085-0.03732.369-0.117-0.1170.0000.0000.0000.000
274A274ASN 0-0.033-0.01935.6670.0800.0800.0000.0000.0000.000
275A275GLY 00.0210.02032.3440.0310.0310.0000.0000.0000.000
276A276MET 0-0.037-0.01929.5750.2330.2330.0000.0000.0000.000
277A277ASN 0-0.049-0.02433.1770.2160.2160.0000.0000.0000.000
278A278GLY 00.0030.00432.7160.1700.1700.0000.0000.0000.000
279A279ARG 10.8810.95633.7137.3577.3570.0000.0000.0000.000
280A280THR 0-0.004-0.01729.863-0.183-0.1830.0000.0000.0000.000
281A281ILE 0-0.0120.00629.8020.2860.2860.0000.0000.0000.000
282A282LEU 00.0130.01628.147-0.293-0.2930.0000.0000.0000.000
283A283GLY 0-0.022-0.00627.360-0.280-0.2800.0000.0000.0000.000
284A284SER 0-0.020-0.00823.989-0.147-0.1470.0000.0000.0000.000
285A285ALA 00.014-0.00626.0370.3140.3140.0000.0000.0000.000
286A286LEU 0-0.053-0.02121.4350.0930.0930.0000.0000.0000.000
287A287LEU 00.008-0.00725.8030.1190.1190.0000.0000.0000.000
288A288GLU -1-0.838-0.91621.147-11.724-11.7240.0000.0000.0000.000
289A289ASP -1-0.725-0.82419.773-12.457-12.4570.0000.0000.0000.000
290A290GLU -1-0.807-0.90015.427-15.378-15.3780.0000.0000.0000.000
291A291PHE 0-0.037-0.01319.675-0.164-0.1640.0000.0000.0000.000
292A292THR 00.0220.02921.8330.4060.4060.0000.0000.0000.000
293A293PRO 00.0550.00024.3030.2170.2170.0000.0000.0000.000
294A294PHE 00.0050.00925.9070.2460.2460.0000.0000.0000.000
295A295ASP -1-0.772-0.84921.953-11.538-11.5380.0000.0000.0000.000
296A296VAL 0-0.013-0.00325.3470.1720.1720.0000.0000.0000.000
297A297VAL 00.0410.01628.1580.2440.2440.0000.0000.0000.000
298A298ARG 10.9250.96223.61510.91610.9160.0000.0000.0000.000
299A299GLN 00.0240.00324.9190.3800.3800.0000.0000.0000.000
300A300CYS 0-0.077-0.04728.5310.1580.1580.0000.0000.0000.000
301A301SER 0-0.071-0.01631.7820.2780.2780.0000.0000.0000.000
302A302GLY 0-0.0030.00531.1100.1800.1800.0000.0000.0000.000
303A303VAL 0-0.057-0.03429.4260.0600.0600.0000.0000.0000.000
304A304THR -1-0.950-0.96529.014-9.453-9.4530.0000.0000.0000.000
305A544HOH 0-0.059-0.06022.5770.1080.1080.0000.0000.0000.000
306A553HOH 0-0.010-0.02120.862-0.148-0.1480.0000.0000.0000.000
307A555HOH 0-0.010-0.03823.188-0.163-0.1630.0000.0000.0000.000
308A556HOH 0-0.075-0.05915.7560.2820.2820.0000.0000.0000.000
309A564HOH 0-0.051-0.04243.2370.0270.0270.0000.0000.0000.000
310A571HOH 00.001-0.02011.745-0.241-0.2410.0000.0000.0000.000
311A587HOH 0-0.018-0.02420.149-0.009-0.0090.0000.0000.0000.000
312A592HOH 0-0.024-0.02812.869-0.411-0.4110.0000.0000.0000.000
313A598HOH 0-0.007-0.01621.1070.1960.1960.0000.0000.0000.000
314A616HOH 00.0360.02422.3190.2270.2270.0000.0000.0000.000
315A618HOH 0-0.048-0.02922.8500.0770.0770.0000.0000.0000.000
316A620HOH 0-0.019-0.02012.283-0.071-0.0710.0000.0000.0000.000
317A621HOH 0-0.009-0.02523.803-0.149-0.1490.0000.0000.0000.000
318A627HOH 0-0.030-0.0345.009-1.991-1.9540.000-0.001-0.0350.000
319A645HOH 0-0.034-0.02221.3090.2850.2850.0000.0000.0000.000
320A651HOH 0-0.006-0.00910.161-0.956-0.9560.0000.0000.0000.000
321A659HOH 0-0.021-0.01523.8940.1450.1450.0000.0000.0000.000
322A666HOH 0-0.023-0.0199.125-0.286-0.2860.0000.0000.0000.000
323A669HOH 0-0.0060.00123.4630.1470.1470.0000.0000.0000.000
324A673HOH 00.0340.02726.1680.1200.1200.0000.0000.0000.000
325A677HOH 00.0040.00224.745-0.031-0.0310.0000.0000.0000.000
326A678HOH 0-0.004-0.00443.404-0.009-0.0090.0000.0000.0000.000
327A694HOH 00.0190.01725.469-0.206-0.2060.0000.0000.0000.000
328A701HOH 00.0280.01740.988-0.027-0.0270.0000.0000.0000.000
329A724HOH 00.0330.01740.767-0.046-0.0460.0000.0000.0000.000
330A725HOH 00.0230.01326.535-0.035-0.0350.0000.0000.0000.000