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: R1R18

Calculation Name: 7MPB-A-Xray89

Preferred Name:

Target Type:

Ligand Name: ascorbic acid

ligand 3-letter code: ASC

PDB ID: 7MPB

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2021-06-02

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 OptHLSideSolv
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 354
LigandResidueName ASC
LigandFragmentNumber 354
LigandCharge
Software ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613
Total energy (hartree)
FMO2-HF: Electronic energy -4488188.380691
FMO2-HF: Nuclear repulsion 4362927.222511
FMO2-HF: Total energy -125261.15818
FMO2-MP2: Total energy -125612.913751


3D Structure
Snapshot
 
Ligand structure

ASC

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.
-90.912-100.23872.635-28.796-34.5140.038


Interactive mode: IFIE and PIEDA for fragment #354(A:401:ASC )


Summations of interaction energy for fragment #354(A:401:ASC )
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.
-90.912-100.23872.635-28.796-34.514-0.038
Interaction energy analysis for fragmet #354(A:401:ASC )
Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE
Single fragment Multi fragments
Fragment list
Charge [e] FCHARGE : 0 / q_Mulliken : -0.038 / q_NPA : -0.054
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 0-0.0030.00334.336-0.005-0.0050.0000.0000.0000.000
2A2GLY 0-0.033-0.01631.2490.0080.0080.0000.0000.0000.000
3A3PHE 00.004-0.00825.7290.0100.0100.0000.0000.0000.000
4A4ARG 10.9360.95323.765-0.086-0.0860.0000.0000.0000.000
5A5LYS 10.8950.94817.6020.0200.0200.0000.0000.0000.000
6A6MET 0-0.0350.00320.5080.0290.0290.0000.0000.0000.000
7A7ALA 00.0240.01717.7900.0030.0030.0000.0000.0000.000
8A8PHE 0-0.013-0.01619.700-0.038-0.0380.0000.0000.0000.000
9A9PRO 00.004-0.01120.1850.0440.0440.0000.0000.0000.000
10A10SER 00.016-0.01518.070-0.006-0.0060.0000.0000.0000.000
11A11GLY 00.0420.03419.7090.0500.0500.0000.0000.0000.000
12A12LYS 10.8840.92521.821-0.357-0.3570.0000.0000.0000.000
13A13VAL 00.0310.01716.0080.0070.0070.0000.0000.0000.000
14A14GLU -1-0.856-0.91517.4230.7500.7500.0000.0000.0000.000
15A15GLY 0-0.052-0.01418.3510.0410.0410.0000.0000.0000.000
16A16CYS 0-0.032-0.00317.956-0.061-0.0610.0000.0000.0000.000
17A17MET 0-0.0230.02511.6790.0240.0240.0000.0000.0000.000
18A18VAL 0-0.0230.00213.992-0.117-0.1170.0000.0000.0000.000
19A19GLN 0-0.011-0.00711.0150.2800.2800.0000.0000.0000.000
20A20VAL 00.0010.00010.760-0.286-0.2860.0000.0000.0000.000
21A21THR 00.019-0.01210.1660.3420.3420.0000.0000.0000.000
22A22CYS 0-0.071-0.03311.096-0.246-0.2460.0000.0000.0000.000
23A23GLY 00.0170.01711.6930.0210.0210.0000.0000.0000.000
24A24THR 0-0.027-0.03210.999-0.005-0.0050.0000.0000.0000.000
25A25THR 0-0.045-0.0045.9930.0560.0560.0000.0000.0000.000
26A26THR 00.0210.0166.884-0.252-0.2520.0000.0000.0000.000
27A27LEU 0-0.071-0.0214.9381.0771.186-0.001-0.005-0.1030.000
28A28ASN 0-0.014-0.0166.607-1.563-1.5630.0000.0000.0000.000
29A29GLY 00.0180.0009.0770.0480.0480.0000.0000.0000.000
30A30LEU 0-0.012-0.00712.204-0.046-0.0460.0000.0000.0000.000
31A31TRP 0-0.021-0.02115.165-0.067-0.0670.0000.0000.0000.000
32A32LEU 0-0.0010.00318.402-0.033-0.0330.0000.0000.0000.000
33A33ASP -1-0.800-0.89721.4310.4270.4270.0000.0000.0000.000
34A34ASP -1-0.811-0.88423.6820.4470.4470.0000.0000.0000.000
35A35VAL 0-0.030-0.01519.569-0.009-0.0090.0000.0000.0000.000
36A36VAL 00.003-0.00314.9440.0390.0390.0000.0000.0000.000
37A37TYR 00.0090.00115.325-0.044-0.0440.0000.0000.0000.000
38A38CYS 00.0380.01810.4040.1130.1130.0000.0000.0000.000
39A39PRO 00.0200.0127.053-0.311-0.3110.0000.0000.0000.000
40A40ARG 10.8280.9039.995-0.179-0.1790.0000.0000.0000.000
41A41HIS 00.012-0.0043.829-0.620-0.4330.000-0.021-0.1650.000
42A42VAL 00.0090.0047.9820.1010.1010.0000.0000.0000.000
43A43ILE 0-0.055-0.0278.982-0.095-0.0950.0000.0000.0000.000
44A44CYS 0-0.060-0.0129.189-0.190-0.1900.0000.0000.0000.000
45A45THR 00.0200.0198.9410.2060.2060.0000.0000.0000.000
46A46SER 0-0.014-0.0277.200-0.053-0.0530.0000.0000.0000.000
47A47GLU -1-0.920-0.9718.352-0.421-0.4210.0000.0000.0000.000
48A48ASP -1-0.805-0.89711.2110.1400.1400.0000.0000.0000.000
49A49MET 0-0.056-0.0245.8460.0380.0380.0000.0000.0000.000
50A50LEU 00.0220.0349.879-0.239-0.2390.0000.0000.0000.000
51A51ASN 0-0.068-0.04312.230-0.098-0.0980.0000.0000.0000.000
52A52PRO 00.0100.03711.1180.0680.0680.0000.0000.0000.000
53A53ASN 00.021-0.00814.252-0.017-0.0170.0000.0000.0000.000
54A54TYR 0-0.009-0.05810.2820.1220.1220.0000.0000.0000.000
55A55GLU -1-0.944-0.95816.4030.1300.1300.0000.0000.0000.000
56A56ASP -1-0.849-0.91419.9830.0890.0890.0000.0000.0000.000
57A57LEU 0-0.045-0.04514.0650.0340.0340.0000.0000.0000.000
58A58LEU 00.010-0.00717.0260.0660.0660.0000.0000.0000.000
59A59ILE 00.0160.02318.8290.0150.0150.0000.0000.0000.000
60A60ARG 10.8830.94420.150-0.175-0.1750.0000.0000.0000.000
61A61LYS 10.8490.95715.168-0.463-0.4630.0000.0000.0000.000
62A62SER 00.0260.01020.251-0.038-0.0380.0000.0000.0000.000
63A63ASN 00.0400.01720.4740.0620.0620.0000.0000.0000.000
64A64HIS 00.0140.00220.7190.0550.0550.0000.0000.0000.000
65A65ASN 0-0.042-0.01317.809-0.018-0.0180.0000.0000.0000.000
66A66PHE 00.0190.01214.6580.0710.0710.0000.0000.0000.000
67A67LEU 0-0.0010.01515.465-0.075-0.0750.0000.0000.0000.000
68A68VAL 00.0430.01814.8600.1510.1510.0000.0000.0000.000
69A69GLN 0-0.043-0.03115.562-0.106-0.1060.0000.0000.0000.000
70A70ALA 00.0600.03416.1000.1250.1250.0000.0000.0000.000
71A71GLY 00.0110.00817.621-0.101-0.1010.0000.0000.0000.000
72A72ASN 0-0.036-0.03718.0520.0780.0780.0000.0000.0000.000
73A73VAL 00.0020.01920.506-0.066-0.0660.0000.0000.0000.000
74A74GLN 0-0.038-0.02419.8710.0380.0380.0000.0000.0000.000
75A75LEU 0-0.0010.01019.104-0.058-0.0580.0000.0000.0000.000
76A76ARG 10.8810.91920.864-0.343-0.3430.0000.0000.0000.000
77A77VAL 00.0150.00918.704-0.013-0.0130.0000.0000.0000.000
78A78ILE 0-0.060-0.04222.088-0.041-0.0410.0000.0000.0000.000
79A79GLY 0-0.018-0.01223.087-0.045-0.0450.0000.0000.0000.000
80A80HIS 0-0.028-0.01919.3330.0460.0460.0000.0000.0000.000
81A81SER 0-0.0170.00520.124-0.058-0.0580.0000.0000.0000.000
82A82MET 00.0170.01516.6150.0800.0800.0000.0000.0000.000
83A83GLN 00.0050.02117.898-0.051-0.0510.0000.0000.0000.000
84A84ASN 00.0000.01717.2690.0090.0090.0000.0000.0000.000
85A85CYS 0-0.0090.00512.018-0.040-0.0400.0000.0000.0000.000
86A86VAL 0-0.0160.00312.1950.1680.1680.0000.0000.0000.000
87A87LEU 0-0.028-0.02213.761-0.132-0.1320.0000.0000.0000.000
88A88LYS 10.8960.94815.445-0.372-0.3720.0000.0000.0000.000
89A89LEU 00.0150.00415.280-0.074-0.0740.0000.0000.0000.000
90A90LYS 10.8350.91719.092-0.394-0.3940.0000.0000.0000.000
91A91VAL 0-0.001-0.00420.2290.0000.0000.0000.0000.0000.000
92A92ASP -1-0.822-0.89423.1580.3970.3970.0000.0000.0000.000
93A93THR 0-0.022-0.00724.992-0.038-0.0380.0000.0000.0000.000
94A94ALA 00.013-0.00324.5690.0380.0380.0000.0000.0000.000
95A95ASN 0-0.007-0.01821.078-0.059-0.0590.0000.0000.0000.000
96A96PRO 0-0.0100.00124.388-0.021-0.0210.0000.0000.0000.000
97A97LYS 10.8970.94823.443-0.562-0.5620.0000.0000.0000.000
98A98THR 00.0230.01623.6060.0500.0500.0000.0000.0000.000
99A99PRO 0-0.049-0.01322.802-0.045-0.0450.0000.0000.0000.000
100A100LYS 10.8600.90525.501-0.264-0.2640.0000.0000.0000.000
101A101TYR 0-0.032-0.02922.3130.0240.0240.0000.0000.0000.000
102A102LYS 10.8810.93523.003-0.347-0.3470.0000.0000.0000.000
103A103PHE 0-0.0160.00719.3560.0530.0530.0000.0000.0000.000
104A104VAL 00.006-0.00320.507-0.054-0.0540.0000.0000.0000.000
105A105ARG 10.8230.89117.616-0.155-0.1550.0000.0000.0000.000
106A106ILE 0-0.048-0.01216.438-0.036-0.0360.0000.0000.0000.000
107A107GLN 00.0350.00119.956-0.003-0.0030.0000.0000.0000.000
108A108PRO 0-0.006-0.00319.0750.0290.0290.0000.0000.0000.000
109A109GLY 0-0.002-0.00719.355-0.013-0.0130.0000.0000.0000.000
110A110GLN 0-0.002-0.00420.491-0.008-0.0080.0000.0000.0000.000
111A111THR 0-0.041-0.04117.9980.0250.0250.0000.0000.0000.000
112A112PHE 00.0090.01012.2140.0230.0230.0000.0000.0000.000
113A113SER 00.0090.00715.886-0.025-0.0250.0000.0000.0000.000
114A114VAL 00.0130.0189.2550.0760.0760.0000.0000.0000.000
115A115LEU 0-0.0010.00612.678-0.124-0.1240.0000.0000.0000.000
116A116ALA 00.0280.0318.9860.2940.2940.0000.0000.0000.000
117A117CYS 0-0.031-0.0088.987-0.486-0.4860.0000.0000.0000.000
118A118TYR 00.031-0.0065.1110.7860.7860.0000.0000.0000.000
119A119ASN 0-0.014-0.0178.436-0.202-0.2020.0000.0000.0000.000
120A120GLY 00.0380.02310.303-0.316-0.3160.0000.0000.0000.000
121A121SER 0-0.048-0.01212.215-0.282-0.2820.0000.0000.0000.000
122A122PRO 00.002-0.00712.6400.1990.1990.0000.0000.0000.000
123A123SER 0-0.056-0.02611.251-0.073-0.0730.0000.0000.0000.000
124A124GLY 00.0290.00213.281-0.175-0.1750.0000.0000.0000.000
125A125VAL 0-0.032-0.00613.2010.1840.1840.0000.0000.0000.000
126A126TYR 00.0120.0157.961-0.225-0.2250.0000.0000.0000.000
127A127GLN 00.0280.01414.5390.1400.1400.0000.0000.0000.000
128A128CYS 0-0.043-0.00512.5340.0080.0080.0000.0000.0000.000
129A129ALA 00.0460.01814.7470.0350.0350.0000.0000.0000.000
130A130MET 00.0040.03013.493-0.045-0.0450.0000.0000.0000.000
131A131ARG 10.7310.84514.0850.1800.1800.0000.0000.0000.000
132A132PRO 00.0590.02416.5930.0320.0320.0000.0000.0000.000
133A133ASN 0-0.0480.00715.3440.0790.0790.0000.0000.0000.000
134A134PHE 00.0250.00415.521-0.065-0.0650.0000.0000.0000.000
135A135THR 0-0.0030.01010.906-0.007-0.0070.0000.0000.0000.000
136A136ILE 00.0090.0008.5790.1060.1060.0000.0000.0000.000
137A137LYS 10.8740.9289.1750.4710.4710.0000.0000.0000.000
138A138GLY 00.0050.0127.9160.0900.0900.0000.0000.0000.000
139A139SER 0-0.015-0.0137.157-0.702-0.7020.0000.0000.0000.000
140A140PHE 0-0.038-0.0162.633-0.8610.0621.295-0.606-1.6130.007
141A141LEU 00.1120.0702.981-4.283-1.7350.350-0.861-2.0370.000
142A142ASN 00.0420.0081.996-13.945-9.62210.782-6.065-9.039-0.031
143A143GLY 00.0580.0402.079-1.079-4.1494.7781.132-2.8400.024
144A144SER 00.0030.0043.090-0.7220.9870.145-0.468-1.3860.001
145A145CYS 0-0.030-0.0071.880-5.903-15.45820.775-5.766-5.4530.028
146A146GLY 00.0450.0104.198-0.771-0.6380.002-0.048-0.0870.000
147A147SER 0-0.056-0.0176.958-0.763-0.7630.0000.0000.0000.000
148A148VAL 00.001-0.0078.855-0.022-0.0220.0000.0000.0000.000
149A149GLY 0-0.021-0.02511.870-0.014-0.0140.0000.0000.0000.000
150A150PHE 0-0.051-0.04813.738-0.079-0.0790.0000.0000.0000.000
151A151ASN 00.0650.02117.457-0.040-0.0400.0000.0000.0000.000
152A152ILE 0-0.028-0.00620.7740.0240.0240.0000.0000.0000.000
153A153ASP -1-0.800-0.86923.8700.2890.2890.0000.0000.0000.000
154A154TYR 00.0320.00826.9410.0000.0000.0000.0000.0000.000
155A155ASP -1-0.812-0.89929.1430.2820.2820.0000.0000.0000.000
156A156CYS 0-0.042-0.00925.4670.0190.0190.0000.0000.0000.000
157A157VAL 0-0.023-0.01220.454-0.007-0.0070.0000.0000.0000.000
158A158SER 0-0.020-0.03422.0290.0060.0060.0000.0000.0000.000
159A159PHE 00.0420.01516.5630.0300.0300.0000.0000.0000.000
160A160CYS 00.0220.02615.938-0.057-0.0570.0000.0000.0000.000
161A161TYR 0-0.0100.0307.298-0.310-0.3100.0000.0000.0000.000
162A162MET 00.0220.0349.3940.1030.1030.0000.0000.0000.000
163A163HIS 00.0100.0132.107-9.048-7.9622.757-1.561-2.2820.023
164A164HIS 10.7710.8816.016-0.896-0.8960.0000.0000.0000.000
165A165MET 00.0200.0003.686-1.353-0.8230.006-0.124-0.4130.000
166A166GLU -1-0.785-0.8361.510-48.149-57.44731.711-14.189-8.225-0.091
167A167LEU 0-0.031-0.0123.911-1.684-1.3950.014-0.028-0.2760.000
168A168PRO 00.027-0.0086.796-0.936-0.9360.0000.0000.0000.000
169A169THR 0-0.037-0.0178.634-0.011-0.0110.0000.0000.0000.000
170A170GLY 00.0210.0196.1200.5560.5560.0000.0000.0000.000
171A171VAL 0-0.0200.0157.1020.4170.4170.0000.0000.0000.000
172A172HIS 0-0.028-0.0283.5820.5001.1280.021-0.173-0.4760.001
173A173ALA 00.0370.0126.711-0.146-0.1460.0000.0000.0000.000
174A174GLY 00.023-0.0107.6990.5480.5480.0000.0000.0000.000
175A175THR 0-0.056-0.01810.157-0.201-0.2010.0000.0000.0000.000
176A176ASP -1-0.710-0.82813.1720.5260.5260.0000.0000.0000.000
177A177LEU 0-0.032-0.02214.5970.0820.0820.0000.0000.0000.000
178A178GLU -1-0.884-0.91316.5900.3320.3320.0000.0000.0000.000
179A179GLY 0-0.016-0.01314.824-0.040-0.0400.0000.0000.0000.000
180A180ASN 0-0.020-0.03115.200-0.068-0.0680.0000.0000.0000.000
181A181PHE 00.022-0.0088.8520.1050.1050.0000.0000.0000.000
182A182TYR 0-0.058-0.01213.695-0.082-0.0820.0000.0000.0000.000
183A183GLY 00.0340.01014.259-0.064-0.0640.0000.0000.0000.000
184A184PRO 0-0.034-0.00815.8430.0550.0550.0000.0000.0000.000
185A185PHE 0-0.0230.00811.339-0.108-0.1080.0000.0000.0000.000
186A186VAL 00.0220.01212.0850.1840.1840.0000.0000.0000.000
187A187ASP -1-0.728-0.7958.592-0.051-0.0510.0000.0000.0000.000
188A188ARG 10.9000.9499.4670.7910.7910.0000.0000.0000.000
189A189GLN 00.003-0.0063.8830.3950.5270.000-0.013-0.1190.000
190A190THR 0-0.008-0.0068.5590.3230.3230.0000.0000.0000.000
191A191ALA 0-0.0210.00010.700-0.282-0.2820.0000.0000.0000.000
192A192GLN 00.0120.01410.0060.4110.4110.0000.0000.0000.000
193A193ALA 0-0.0080.00613.062-0.175-0.1750.0000.0000.0000.000
194A194ALA 00.0100.00413.8680.0990.0990.0000.0000.0000.000
195A195GLY 0-0.007-0.00215.8550.0120.0120.0000.0000.0000.000
196A196THR 00.0400.01118.296-0.079-0.0790.0000.0000.0000.000
197A197ASP -1-0.802-0.86816.369-0.400-0.4000.0000.0000.0000.000
198A198THR 0-0.039-0.04519.247-0.015-0.0150.0000.0000.0000.000
199A199THR 0-0.014-0.01020.9880.0030.0030.0000.0000.0000.000
200A200ILE 0-0.005-0.00319.5170.0170.0170.0000.0000.0000.000
201A201THR 00.010-0.03123.8890.0110.0110.0000.0000.0000.000
202A202VAL 00.0240.00526.7320.0060.0060.0000.0000.0000.000
203A203ASN 0-0.009-0.01321.9920.0200.0200.0000.0000.0000.000
204A204VAL 0-0.0100.01825.5800.0070.0070.0000.0000.0000.000
205A205LEU 00.0200.01127.3510.0060.0060.0000.0000.0000.000
206A206ALA 00.0270.02427.8800.0070.0070.0000.0000.0000.000
207A207TRP 0-0.008-0.00226.2700.0020.0020.0000.0000.0000.000
208A208LEU 0-0.005-0.00928.4710.0000.0000.0000.0000.0000.000
209A209TYR 0-0.023-0.04431.6470.0010.0010.0000.0000.0000.000
210A210ALA 00.0350.02029.7690.0050.0050.0000.0000.0000.000
211A211ALA 00.000-0.00131.4720.0040.0040.0000.0000.0000.000
212A212VAL 0-0.025-0.00132.8960.0020.0020.0000.0000.0000.000
213A213ILE 0-0.049-0.02734.1340.0020.0020.0000.0000.0000.000
214A214ASN 0-0.061-0.04132.5140.0100.0100.0000.0000.0000.000
215A215GLY 0-0.0090.01135.533-0.002-0.0020.0000.0000.0000.000
216A216ASP -1-0.851-0.91733.336-0.043-0.0430.0000.0000.0000.000
217A217ARG 10.9450.94536.5150.0080.0080.0000.0000.0000.000
218A218TRP 0-0.032-0.01733.564-0.005-0.0050.0000.0000.0000.000
219A219PHE 00.0100.00134.483-0.005-0.0050.0000.0000.0000.000
220A220LEU 0-0.0100.01037.749-0.002-0.0020.0000.0000.0000.000
221A221ASN 0-0.006-0.00840.1480.0030.0030.0000.0000.0000.000
222A222ARG 10.8390.88742.8390.0390.0390.0000.0000.0000.000
223A223PHE 0-0.031-0.00142.7390.0040.0040.0000.0000.0000.000
224A224THR 00.007-0.00943.1560.0030.0030.0000.0000.0000.000
225A225THR 0-0.040-0.01638.889-0.006-0.0060.0000.0000.0000.000
226A226THR 00.019-0.01041.8710.0050.0050.0000.0000.0000.000
227A227LEU 00.1020.04538.447-0.006-0.0060.0000.0000.0000.000
228A228ASN 0-0.005-0.02037.985-0.002-0.0020.0000.0000.0000.000
229A229ASP -1-0.801-0.89539.258-0.087-0.0870.0000.0000.0000.000
230A230PHE 00.0180.02532.176-0.007-0.0070.0000.0000.0000.000
231A231ASN 00.0190.00233.717-0.015-0.0150.0000.0000.0000.000
232A232LEU 0-0.038-0.00834.432-0.012-0.0120.0000.0000.0000.000
233A233VAL 0-0.0060.00235.068-0.011-0.0110.0000.0000.0000.000
234A234ALA 00.0180.01531.130-0.015-0.0150.0000.0000.0000.000
235A235MET 00.0260.00729.404-0.016-0.0160.0000.0000.0000.000
236A236LYS 10.9130.97830.2760.1900.1900.0000.0000.0000.000
237A237TYR 0-0.012-0.02229.162-0.018-0.0180.0000.0000.0000.000
238A238ASN 0-0.025-0.00124.705-0.013-0.0130.0000.0000.0000.000
239A239TYR 00.0280.01025.243-0.011-0.0110.0000.0000.0000.000
240A240GLU -1-0.862-0.88624.410-0.162-0.1620.0000.0000.0000.000
241A241PRO 0-0.0140.00427.2870.0110.0110.0000.0000.0000.000
242A242LEU 0-0.018-0.00530.2260.0110.0110.0000.0000.0000.000
243A243THR 00.002-0.01531.8450.0020.0020.0000.0000.0000.000
244A244GLN 0-0.003-0.03134.224-0.004-0.0040.0000.0000.0000.000
245A245ASP -1-0.876-0.93631.8050.0380.0380.0000.0000.0000.000
246A246HIS 00.0510.02329.091-0.002-0.0020.0000.0000.0000.000
247A247VAL 0-0.024-0.00832.7170.0050.0050.0000.0000.0000.000
248A248ASP -1-0.817-0.88736.0210.0180.0180.0000.0000.0000.000
249A249ILE 0-0.034-0.00430.2400.0070.0070.0000.0000.0000.000
250A250LEU 0-0.063-0.03730.9420.0070.0070.0000.0000.0000.000
251A251GLY 00.0350.02634.284-0.002-0.0020.0000.0000.0000.000
252A252PRO 00.0130.00135.441-0.003-0.0030.0000.0000.0000.000
253A253LEU 00.0360.03131.355-0.001-0.0010.0000.0000.0000.000
254A254SER 0-0.046-0.03136.096-0.005-0.0050.0000.0000.0000.000
255A255ALA 00.000-0.00838.905-0.003-0.0030.0000.0000.0000.000
256A256GLN 0-0.036-0.01236.6110.0000.0000.0000.0000.0000.000
257A257THR 0-0.058-0.04237.390-0.004-0.0040.0000.0000.0000.000
258A258GLY 0-0.0030.01040.511-0.004-0.0040.0000.0000.0000.000
259A259ILE 0-0.022-0.00539.540-0.006-0.0060.0000.0000.0000.000
260A260ALA 00.0440.05240.1160.0040.0040.0000.0000.0000.000
261A261VAL 00.0810.03635.787-0.006-0.0060.0000.0000.0000.000
262A262LEU 00.0110.00137.870-0.008-0.0080.0000.0000.0000.000
263A263ASP -1-0.803-0.87040.117-0.038-0.0380.0000.0000.0000.000
264A264MET 00.0000.01534.825-0.010-0.0100.0000.0000.0000.000
265A265CYS 0-0.073-0.04835.496-0.009-0.0090.0000.0000.0000.000
266A266ALA 00.0180.00836.581-0.011-0.0110.0000.0000.0000.000
267A267SER 00.0010.00236.772-0.005-0.0050.0000.0000.0000.000
268A268LEU 00.0010.01030.028-0.009-0.0090.0000.0000.0000.000
269A269LYS 10.8620.92933.7200.0780.0780.0000.0000.0000.000
270A270GLU -1-0.852-0.92235.503-0.110-0.1100.0000.0000.0000.000
271A271LEU 0-0.036-0.01932.420-0.008-0.0080.0000.0000.0000.000
272A272LEU 0-0.075-0.03229.492-0.015-0.0150.0000.0000.0000.000
273A273GLN 0-0.099-0.04332.732-0.015-0.0150.0000.0000.0000.000
274A274ASN 0-0.047-0.03135.547-0.011-0.0110.0000.0000.0000.000
275A275GLY 00.0080.01932.293-0.007-0.0070.0000.0000.0000.000
276A276MET 0-0.010-0.01529.9770.0100.0100.0000.0000.0000.000
277A277ASN 0-0.053-0.03033.3270.0170.0170.0000.0000.0000.000
278A278GLY 00.0290.01532.9240.0080.0080.0000.0000.0000.000
279A279ARG 10.8650.95233.8850.1070.1070.0000.0000.0000.000
280A280THR 0-0.018-0.01429.935-0.013-0.0130.0000.0000.0000.000
281A281ILE 0-0.0150.01230.1000.0100.0100.0000.0000.0000.000
282A282LEU 00.0090.00128.418-0.004-0.0040.0000.0000.0000.000
283A283GLY 0-0.039-0.01627.5930.0040.0040.0000.0000.0000.000
284A284SER 0-0.023-0.00825.029-0.020-0.0200.0000.0000.0000.000
285A285ALA 00.026-0.00425.8600.0070.0070.0000.0000.0000.000
286A286LEU 0-0.026-0.00821.558-0.017-0.0170.0000.0000.0000.000
287A287LEU 00.002-0.00825.4890.0310.0310.0000.0000.0000.000
288A288GLU -1-0.754-0.86120.561-0.098-0.0980.0000.0000.0000.000
289A289ASP -1-0.752-0.82320.334-0.142-0.1420.0000.0000.0000.000
290A290GLU -1-0.783-0.86815.997-0.007-0.0070.0000.0000.0000.000
291A291PHE 0-0.039-0.02220.2730.0500.0500.0000.0000.0000.000
292A292THR 0-0.004-0.01522.536-0.019-0.0190.0000.0000.0000.000
293A293PRO 00.038-0.00725.0020.0050.0050.0000.0000.0000.000
294A294PHE 00.0170.01425.8550.0030.0030.0000.0000.0000.000
295A295ASP -1-0.752-0.83022.9200.2060.2060.0000.0000.0000.000
296A296VAL 0-0.009-0.01026.0580.0040.0040.0000.0000.0000.000
297A297VAL 00.0460.02828.827-0.002-0.0020.0000.0000.0000.000
298A298ARG 10.8810.96522.697-0.248-0.2480.0000.0000.0000.000
299A299GLN 0-0.014-0.01424.776-0.006-0.0060.0000.0000.0000.000
300A300CYS 0-0.047-0.01729.610-0.010-0.0100.0000.0000.0000.000
301A301SER 0-0.044-0.02232.830-0.010-0.0100.0000.0000.0000.000
302A302GLY 0-0.019-0.00232.4380.0040.0040.0000.0000.0000.000
303A303VAL -1-0.935-0.93330.3980.1340.1340.0000.0000.0000.000
304A501HOH 0-0.006-0.0047.4960.0300.0300.0000.0000.0000.000
305A503HOH 0-0.002-0.00820.959-0.003-0.0030.0000.0000.0000.000
306A504HOH 00.0200.0048.849-0.111-0.1110.0000.0000.0000.000
307A505HOH 0-0.031-0.03213.797-0.025-0.0250.0000.0000.0000.000
308A507HOH 0-0.009-0.00521.0430.0030.0030.0000.0000.0000.000
309A508HOH 0-0.003-0.02618.8740.0340.0340.0000.0000.0000.000
310A509HOH 0-0.068-0.05935.354-0.005-0.0050.0000.0000.0000.000
311A510HOH 0-0.009-0.02111.6780.0320.0320.0000.0000.0000.000
312A511HOH 00.004-0.0076.186-0.441-0.4410.0000.0000.0000.000
313A512HOH 00.0150.00124.8960.0140.0140.0000.0000.0000.000
314A513HOH 00.020-0.01312.934-0.003-0.0030.0000.0000.0000.000
315A514HOH 0-0.022-0.03311.9330.0630.0630.0000.0000.0000.000
316A518HOH 0-0.005-0.02716.611-0.039-0.0390.0000.0000.0000.000
317A519HOH 0-0.028-0.03413.693-0.020-0.0200.0000.0000.0000.000
318A520HOH 0-0.044-0.03920.407-0.019-0.0190.0000.0000.0000.000
319A521HOH 0-0.003-0.00914.2490.0410.0410.0000.0000.0000.000
320A522HOH 0-0.010-0.03624.3710.0080.0080.0000.0000.0000.000
321A523HOH 00.0280.01524.635-0.003-0.0030.0000.0000.0000.000
322A524HOH 00.003-0.00518.9240.0010.0010.0000.0000.0000.000
323A525HOH 0-0.031-0.02321.3370.0110.0110.0000.0000.0000.000
324A527HOH 0-0.011-0.01215.636-0.015-0.0150.0000.0000.0000.000
325A528HOH 0-0.023-0.02021.624-0.015-0.0150.0000.0000.0000.000
326A529HOH 0-0.025-0.02713.389-0.054-0.0540.0000.0000.0000.000
327A530HOH 0-0.027-0.02815.836-0.031-0.0310.0000.0000.0000.000
328A531HOH 0-0.030-0.02328.047-0.008-0.0080.0000.0000.0000.000
329A532HOH 0-0.036-0.02939.0570.0000.0000.0000.0000.0000.000
330A533HOH 0-0.056-0.04716.401-0.039-0.0390.0000.0000.0000.000
331A534HOH 0-0.038-0.03638.7940.0000.0000.0000.0000.0000.000
332A536HOH 00.000-0.00325.6090.0040.0040.0000.0000.0000.000
333A538HOH 0-0.032-0.02022.465-0.009-0.0090.0000.0000.0000.000
334A539HOH 0-0.017-0.01523.4650.0100.0100.0000.0000.0000.000
335A540HOH 00.0310.02019.2930.0210.0210.0000.0000.0000.000
336A542HOH 0-0.006-0.02319.071-0.027-0.0270.0000.0000.0000.000
337A543HOH 00.0400.01926.876-0.004-0.0040.0000.0000.0000.000
338A544HOH 0-0.007-0.01421.161-0.009-0.0090.0000.0000.0000.000
339A546HOH 0-0.025-0.0388.4590.0820.0820.0000.0000.0000.000
340A547HOH 0-0.041-0.0295.995-0.178-0.1780.0000.0000.0000.000
341A548HOH 00.004-0.00518.1210.0060.0060.0000.0000.0000.000
342A550HOH 0-0.025-0.02121.937-0.021-0.0210.0000.0000.0000.000
343A553HOH 0-0.015-0.02119.251-0.017-0.0170.0000.0000.0000.000
344A554HOH 00.004-0.00625.7170.0030.0030.0000.0000.0000.000
345A555HOH 00.018-0.00515.4140.0170.0170.0000.0000.0000.000
346A558HOH 00.000-0.00220.9720.0210.0210.0000.0000.0000.000
347A559HOH 0-0.028-0.01822.553-0.005-0.0050.0000.0000.0000.000
348A562HOH 0-0.007-0.01320.330-0.013-0.0130.0000.0000.0000.000
349A563HOH 0-0.014-0.01824.5620.0050.0050.0000.0000.0000.000
350A564HOH 00.0000.00925.588-0.006-0.0060.0000.0000.0000.000
351A565HOH 00.0350.02619.658-0.012-0.0120.0000.0000.0000.000
352A566HOH 00.0110.00927.7180.0100.0100.0000.0000.0000.000
353A567HOH 00.0140.00416.477-0.055-0.0550.0000.0000.0000.000