FMODB

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

Last updated: 2024-07-23

All entries: 37450

Number of unique PDB entries: 7783

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FMODB ID: MM1ZZ

Calculation Name: 5RF9-A-Xray108

Preferred Name:

Target Type:

Ligand Name: 1-[(2~{s})-2-methylmorpholin-4-yl]-2-pyrazol-1-yl-ethanone

ligand 3-letter code: S7D

PDB ID: 5RF9

Chain ID: A

ChEMBL ID:

UniProt ID: P0DTD1

Base Structure: X-ray

Registration Date: 2020-04-16

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:


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 the main chain for receptor.
Procedure Auto-FMO protocol ver. 1.20200406
FMO calculation
FMO method FMO2-MP2/6-31G(d)
Fragmentation Auto
Number of fragment 335
LigandResidueName S7D
LigandFragmentNumber 335
LigandCharge
Software ABINIT-MP - Open Ver.1 Rev. 15 / 20190524
Total energy (hartree)
FMO2-HF: Electronic energy -4439687.464032
FMO2-HF: Nuclear repulsion 4315568.482654
FMO2-HF: Total energy -124118.981378
FMO2-MP2: Total energy -124468.453586


3D Structure
Snapshot
 
Ligand structure

S7D

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.
-81.028-61.61339.077-19.278-39.2150.038


Interactive mode: IFIE and PIEDA for fragment #335(A:404:S7D )


Summations of interaction energy for fragment #335(A:404:S7D )
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.
-81.028-61.61339.077-19.278-39.215-0.038
Interaction energy analysis for fragmet #335(A:404:S7D )
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 : 0.008
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 00.0080.00324.807-0.022-0.0220.0000.0000.0000.000
2A2GLY 0-0.070-0.02925.4930.0190.0190.0000.0000.0000.000
3A3PHE 00.004-0.00621.5490.0240.0240.0000.0000.0000.000
4A4ARG 10.9480.95921.708-0.474-0.4740.0000.0000.0000.000
5A5LYS 10.8920.95221.101-0.379-0.3790.0000.0000.0000.000
6A6MET 0-0.0190.00515.8300.0190.0190.0000.0000.0000.000
7A7ALA 00.0190.02315.296-0.035-0.0350.0000.0000.0000.000
8A8PHE 00.017-0.0099.4660.0690.0690.0000.0000.0000.000
9A9PRO 00.0060.0009.253-0.076-0.0760.0000.0000.0000.000
10A10SER 00.021-0.0239.3170.5410.5410.0000.0000.0000.000
11A11GLY 00.0370.0356.6780.0370.0370.0000.0000.0000.000
12A12LYS 10.8400.9011.914-45.924-43.84012.001-4.895-9.1900.062
13A13VAL 00.0560.0314.354-1.923-1.8210.000-0.006-0.0960.000
14A14GLU -1-0.822-0.8957.7070.6070.6070.0000.0000.0000.000
15A15GLY 0-0.060-0.0175.325-0.315-0.3150.0000.0000.0000.000
16A16CYS 0-0.055-0.0245.712-0.943-0.9430.0000.0000.0000.000
17A17MET 0-0.0350.0337.9430.0070.0070.0000.0000.0000.000
18A18VAL 0-0.010-0.00911.456-0.099-0.0990.0000.0000.0000.000
19A19GLN 0-0.013-0.00814.1330.1120.1120.0000.0000.0000.000
20A20VAL 0-0.023-0.02717.889-0.071-0.0710.0000.0000.0000.000
21A21THR 00.0230.01520.2080.0520.0520.0000.0000.0000.000
22A22CYS 0-0.050-0.01123.933-0.029-0.0290.0000.0000.0000.000
23A23GLY 0-0.0020.00826.8320.0190.0190.0000.0000.0000.000
24A24THR 00.002-0.01529.059-0.006-0.0060.0000.0000.0000.000
25A25THR 0-0.0130.01726.0310.0200.0200.0000.0000.0000.000
26A26THR 0-0.005-0.01022.354-0.022-0.0220.0000.0000.0000.000
27A27LEU 0-0.034-0.01820.7120.0310.0310.0000.0000.0000.000
28A28ASN 0-0.065-0.03616.321-0.034-0.0340.0000.0000.0000.000
29A29GLY 00.0230.00615.8830.0000.0000.0000.0000.0000.000
30A30LEU 00.000-0.0039.9860.0290.0290.0000.0000.0000.000
31A31TRP 0-0.014-0.01210.129-0.117-0.1170.0000.0000.0000.000
32A32LEU 0-0.010-0.0067.438-0.247-0.2470.0000.0000.0000.000
33A33ASP -1-0.785-0.8827.845-2.310-2.3100.0000.0000.0000.000
34A34ASP -1-0.864-0.9069.487-1.098-1.0980.0000.0000.0000.000
35A35VAL 00.0060.00512.3810.2400.2400.0000.0000.0000.000
36A36VAL 0-0.006-0.00812.920-0.094-0.0940.0000.0000.0000.000
37A37TYR 00.0130.01313.5350.1270.1270.0000.0000.0000.000
38A38CYS 00.015-0.00216.3980.0300.0300.0000.0000.0000.000
39A39PRO 00.0520.03219.173-0.014-0.0140.0000.0000.0000.000
40A40ARG 10.8310.89622.5320.0620.0620.0000.0000.0000.000
41A41HIS 0-0.034-0.04525.348-0.024-0.0240.0000.0000.0000.000
42A42VAL 00.0110.00623.2620.0050.0050.0000.0000.0000.000
43A43ILE 0-0.067-0.04825.877-0.006-0.0060.0000.0000.0000.000
44A44CYS 0-0.105-0.03728.845-0.003-0.0030.0000.0000.0000.000
45A45THR 00.025-0.00131.0900.0060.0060.0000.0000.0000.000
46A46SER 00.011-0.04033.8860.0030.0030.0000.0000.0000.000
47A47GLU -1-0.891-0.93234.703-0.019-0.0190.0000.0000.0000.000
48A48ASP -1-0.791-0.87434.320-0.062-0.0620.0000.0000.0000.000
49A49MET 0-0.0060.00530.455-0.004-0.0040.0000.0000.0000.000
50A50LEU 00.0000.02534.5530.0070.0070.0000.0000.0000.000
51A51ASN 0-0.102-0.05737.7980.0090.0090.0000.0000.0000.000
52A52PRO 00.0160.04133.336-0.006-0.0060.0000.0000.0000.000
53A53ASN 0-0.007-0.01335.687-0.001-0.0010.0000.0000.0000.000
54A54TYR 00.025-0.03929.628-0.012-0.0120.0000.0000.0000.000
55A55GLU -1-0.827-0.90732.034-0.166-0.1660.0000.0000.0000.000
56A56ASP -1-0.866-0.92333.577-0.102-0.1020.0000.0000.0000.000
57A57LEU 0-0.054-0.03832.873-0.007-0.0070.0000.0000.0000.000
58A58LEU 0-0.010-0.01227.350-0.011-0.0110.0000.0000.0000.000
59A59ILE 0-0.0120.01131.447-0.014-0.0140.0000.0000.0000.000
60A60ARG 10.8730.94534.0740.1090.1090.0000.0000.0000.000
61A61LYS 10.8780.96328.8360.1290.1290.0000.0000.0000.000
62A62SER 00.012-0.00329.214-0.011-0.0110.0000.0000.0000.000
63A63ASN 00.0220.01324.3490.0150.0150.0000.0000.0000.000
64A64HIS 00.0440.02424.642-0.025-0.0250.0000.0000.0000.000
65A65ASN 0-0.020-0.01126.6670.0110.0110.0000.0000.0000.000
66A66PHE 00.0090.00722.5240.0210.0210.0000.0000.0000.000
67A67LEU 00.0000.00622.643-0.038-0.0380.0000.0000.0000.000
68A68VAL 00.0070.02116.2560.0270.0270.0000.0000.0000.000
69A69GLN 0-0.045-0.02317.816-0.028-0.0280.0000.0000.0000.000
70A70ALA 00.0790.04012.3320.0260.0260.0000.0000.0000.000
71A71GLY 00.0250.01314.078-0.015-0.0150.0000.0000.0000.000
72A72ASN 0-0.009-0.00914.7130.0280.0280.0000.0000.0000.000
73A73VAL 0-0.017-0.00214.3970.0160.0160.0000.0000.0000.000
74A74GLN 00.0030.01316.969-0.028-0.0280.0000.0000.0000.000
75A75LEU 00.0220.01413.057-0.041-0.0410.0000.0000.0000.000
76A76ARG 10.9280.96917.2670.5730.5730.0000.0000.0000.000
77A77VAL 00.0280.02018.695-0.072-0.0720.0000.0000.0000.000
78A78ILE 0-0.060-0.04518.6010.0550.0550.0000.0000.0000.000
79A79GLY 0-0.012-0.00821.4960.0210.0210.0000.0000.0000.000
80A80HIS 10.8820.94521.4550.2580.2580.0000.0000.0000.000
81A81SER 0-0.0200.00422.2740.0170.0170.0000.0000.0000.000
82A82MET 00.0190.02523.490-0.003-0.0030.0000.0000.0000.000
83A83GLN 00.0220.02120.217-0.056-0.0560.0000.0000.0000.000
84A84ASN 0-0.029-0.01523.3620.0160.0160.0000.0000.0000.000
85A85CYS 0-0.034-0.00324.923-0.004-0.0040.0000.0000.0000.000
86A86VAL 00.0250.02519.7330.0140.0140.0000.0000.0000.000
87A87LEU 0-0.047-0.02821.740-0.015-0.0150.0000.0000.0000.000
88A88LYS 10.9010.95418.7240.3900.3900.0000.0000.0000.000
89A89LEU 0-0.010-0.02318.2930.0190.0190.0000.0000.0000.000
90A90LYS 10.8470.92116.5120.8290.8290.0000.0000.0000.000
91A91VAL 00.006-0.00913.7590.0910.0910.0000.0000.0000.000
92A92ASP -1-0.876-0.94116.044-0.792-0.7920.0000.0000.0000.000
93A93THR 0-0.038-0.01710.806-0.033-0.0330.0000.0000.0000.000
94A94ALA 00.0430.0078.7810.0460.0460.0000.0000.0000.000
95A95ASN 0-0.015-0.0176.501-0.241-0.2410.0000.0000.0000.000
96A96PRO 00.0030.0054.641-1.326-1.1780.000-0.031-0.1170.000
97A97LYS 10.8840.9382.415-5.474-2.2712.616-2.058-3.761-0.007
98A98THR 00.0350.0222.455-5.007-2.6241.761-1.163-2.980-0.027
99A99PRO 0-0.041-0.0062.231-10.723-6.2495.326-3.700-6.100-0.008
100A100LYS 10.8450.8931.772-5.825-6.73310.360-1.737-7.7150.010
101A101TYR 0-0.057-0.0543.3960.6631.5280.015-0.311-0.570-0.004
102A102LYS 10.9680.9766.123-0.257-0.2570.0000.0000.0000.000
103A103PHE 00.0010.0109.6510.1560.1560.0000.0000.0000.000
104A104VAL 00.006-0.00212.420-0.026-0.0260.0000.0000.0000.000
105A105ARG 10.8380.90314.928-0.017-0.0170.0000.0000.0000.000
106A106ILE 0-0.042-0.01916.408-0.001-0.0010.0000.0000.0000.000
107A107GLN 00.0530.01719.002-0.032-0.0320.0000.0000.0000.000
108A108PRO 00.0190.00921.9020.0330.0330.0000.0000.0000.000
109A109GLY 00.001-0.01423.814-0.006-0.0060.0000.0000.0000.000
110A110GLN 0-0.063-0.02718.1450.0550.0550.0000.0000.0000.000
111A111THR 0-0.016-0.03417.825-0.016-0.0160.0000.0000.0000.000
112A112PHE 00.0020.00414.9480.0130.0130.0000.0000.0000.000
113A113SER 00.0000.00613.2170.0010.0010.0000.0000.0000.000
114A114VAL 00.0230.01414.8870.0090.0090.0000.0000.0000.000
115A115LEU 0-0.0060.01010.8920.0510.0510.0000.0000.0000.000
116A116ALA 00.0570.05114.872-0.106-0.1060.0000.0000.0000.000
117A117CYS 0-0.042-0.00414.9060.0540.0540.0000.0000.0000.000
118A118TYR 00.0610.02517.606-0.037-0.0370.0000.0000.0000.000
119A119ASN 00.0030.00319.206-0.002-0.0020.0000.0000.0000.000
120A120GLY 00.0320.01315.831-0.034-0.0340.0000.0000.0000.000
121A121SER 0-0.067-0.02114.452-0.012-0.0120.0000.0000.0000.000
122A122PRO 00.016-0.01412.0400.0140.0140.0000.0000.0000.000
123A123SER 0-0.096-0.04215.276-0.029-0.0290.0000.0000.0000.000
124A124GLY 00.0320.00317.4160.0070.0070.0000.0000.0000.000
125A125VAL 0-0.021-0.01113.787-0.002-0.0020.0000.0000.0000.000
126A126TYR 0-0.004-0.00616.605-0.038-0.0380.0000.0000.0000.000
127A127GLN 00.0240.02115.6430.1240.1240.0000.0000.0000.000
128A128CYS 0-0.0280.00118.886-0.063-0.0630.0000.0000.0000.000
129A129ALA 00.0310.01419.7870.0430.0430.0000.0000.0000.000
130A130MET 0-0.0190.02421.400-0.032-0.0320.0000.0000.0000.000
131A131ARG 10.7250.81223.016-0.240-0.2400.0000.0000.0000.000
132A132PRO 00.0290.01226.726-0.011-0.0110.0000.0000.0000.000
133A133ASN 0-0.0300.02228.928-0.004-0.0040.0000.0000.0000.000
134A134PHE 00.004-0.01725.232-0.016-0.0160.0000.0000.0000.000
135A135THR 0-0.031-0.01726.753-0.006-0.0060.0000.0000.0000.000
136A136ILE 0-0.010-0.00921.5650.0210.0210.0000.0000.0000.000
137A137LYS 10.8800.94325.387-0.246-0.2460.0000.0000.0000.000
138A138GLY 00.0170.00224.1190.0350.0350.0000.0000.0000.000
139A139SER 0-0.029-0.02523.533-0.028-0.0280.0000.0000.0000.000
140A140PHE 0-0.023-0.01620.2230.0340.0340.0000.0000.0000.000
141A141LEU 00.0550.04424.733-0.022-0.0220.0000.0000.0000.000
142A142ASN 00.0620.02725.404-0.002-0.0020.0000.0000.0000.000
143A143GLY 00.0450.02024.1980.0070.0070.0000.0000.0000.000
144A144SER 0-0.024-0.02021.078-0.005-0.0050.0000.0000.0000.000
145A145CYS 0-0.033-0.00320.4060.0250.0250.0000.0000.0000.000
146A146GLY 00.0550.01118.670-0.024-0.0240.0000.0000.0000.000
147A147SER 0-0.036-0.01916.2610.0090.0090.0000.0000.0000.000
148A148VAL 0-0.044-0.03112.258-0.037-0.0370.0000.0000.0000.000
149A149GLY 0-0.015-0.01915.2310.1040.1040.0000.0000.0000.000
150A150PHE 0-0.034-0.0399.475-0.031-0.0310.0000.0000.0000.000
151A151ASN 00.0440.02110.5980.0410.0410.0000.0000.0000.000
152A152ILE 0-0.033-0.0134.5290.2120.3250.000-0.005-0.1080.000
153A153ASP -1-0.843-0.9256.9480.6790.6790.0000.0000.0000.000
154A154TYR 0-0.031-0.0276.458-0.118-0.1180.0000.0000.0000.000
155A155ASP -1-0.795-0.8842.373-8.115-5.0153.778-2.805-4.072-0.040
156A156CYS 0-0.046-0.0182.9180.1410.9050.669-0.385-1.048-0.007
157A157VAL 00.0050.0093.4980.4180.8630.007-0.051-0.4020.000
158A158SER 0-0.019-0.0045.848-0.724-0.7240.0000.0000.0000.000
159A159PHE 00.0530.0137.6640.1940.1940.0000.0000.0000.000
160A160CYS 00.0120.02111.530-0.122-0.1220.0000.0000.0000.000
161A161TYR 0-0.0100.02215.088-0.071-0.0710.0000.0000.0000.000
162A162MET 00.0100.03416.2420.0320.0320.0000.0000.0000.000
163A163HIS 00.0480.02418.668-0.016-0.0160.0000.0000.0000.000
164A164HIS 0-0.023-0.00621.549-0.044-0.0440.0000.0000.0000.000
165A165MET 00.0040.01224.622-0.019-0.0190.0000.0000.0000.000
166A166GLU -1-0.856-0.90727.5380.1610.1610.0000.0000.0000.000
167A167LEU 0-0.023-0.00729.938-0.017-0.0170.0000.0000.0000.000
168A168PRO 00.021-0.00133.0730.0060.0060.0000.0000.0000.000
169A169THR 0-0.040-0.02335.1430.0000.0000.0000.0000.0000.000
170A170GLY 00.0180.01632.6450.0080.0080.0000.0000.0000.000
171A171VAL 0-0.0280.00329.8680.0180.0180.0000.0000.0000.000
172A172HIS 0-0.029-0.03225.6310.0010.0010.0000.0000.0000.000
173A173ALA 00.0440.01926.1340.0060.0060.0000.0000.0000.000
174A174GLY 00.017-0.00422.761-0.006-0.0060.0000.0000.0000.000
175A175THR 0-0.036-0.00820.316-0.007-0.0070.0000.0000.0000.000
176A176ASP -1-0.717-0.84218.0380.0320.0320.0000.0000.0000.000
177A177LEU 0-0.017-0.01813.592-0.023-0.0230.0000.0000.0000.000
178A178GLU -1-0.976-0.97716.832-0.246-0.2460.0000.0000.0000.000
179A179GLY 0-0.007-0.00319.535-0.016-0.0160.0000.0000.0000.000
180A180ASN 0-0.019-0.02021.8670.0020.0020.0000.0000.0000.000
181A181PHE 00.0590.01322.9450.0240.0240.0000.0000.0000.000
182A182TYR 0-0.061-0.02218.344-0.009-0.0090.0000.0000.0000.000
183A183GLY 00.0430.01125.0180.0020.0020.0000.0000.0000.000
184A184PRO 0-0.047-0.02228.700-0.012-0.0120.0000.0000.0000.000
185A185PHE 0-0.032-0.00528.518-0.008-0.0080.0000.0000.0000.000
186A186VAL 00.0180.01129.896-0.012-0.0120.0000.0000.0000.000
187A187ASP -1-0.692-0.78028.211-0.037-0.0370.0000.0000.0000.000
188A188ARG 10.8880.93630.357-0.004-0.0040.0000.0000.0000.000
189A189GLN 00.0040.00433.8440.0110.0110.0000.0000.0000.000
190A190THR 0-0.011-0.02135.532-0.005-0.0050.0000.0000.0000.000
191A191ALA 0-0.009-0.01036.9850.0080.0080.0000.0000.0000.000
192A192GLN 00.0160.01832.746-0.001-0.0010.0000.0000.0000.000
193A193ALA 0-0.0030.00235.9440.0070.0070.0000.0000.0000.000
194A194ALA 00.0090.00632.984-0.003-0.0030.0000.0000.0000.000
195A195GLY 00.0110.00434.237-0.005-0.0050.0000.0000.0000.000
196A196THR 00.002-0.00935.0850.0060.0060.0000.0000.0000.000
197A197ASP -1-0.816-0.88430.6180.1930.1930.0000.0000.0000.000
198A198THR 0-0.021-0.03632.5690.0040.0040.0000.0000.0000.000
199A199THR 0-0.013-0.00730.8790.0150.0150.0000.0000.0000.000
200A200ILE 0-0.028-0.00924.997-0.014-0.0140.0000.0000.0000.000
201A201THR 00.007-0.03128.2590.0190.0190.0000.0000.0000.000
202A202VAL 00.0160.00425.3050.0070.0070.0000.0000.0000.000
203A203ASN 0-0.015-0.02322.9270.0080.0080.0000.0000.0000.000
204A204VAL 00.0140.03125.7380.0160.0160.0000.0000.0000.000
205A205LEU 0-0.014-0.01128.9310.0040.0040.0000.0000.0000.000
206A206ALA 00.0270.02523.8170.0030.0030.0000.0000.0000.000
207A207TRP 00.0140.00625.8350.0040.0040.0000.0000.0000.000
208A208LEU 00.0060.00126.7410.0000.0000.0000.0000.0000.000
209A209TYR 0-0.004-0.03327.022-0.005-0.0050.0000.0000.0000.000
210A210ALA 00.0290.01524.8200.0010.0010.0000.0000.0000.000
211A211ALA 0-0.011-0.00526.4020.0050.0050.0000.0000.0000.000
212A212VAL 00.0120.01629.777-0.004-0.0040.0000.0000.0000.000
213A213ILE 0-0.0040.00125.200-0.009-0.0090.0000.0000.0000.000
214A214ASN 0-0.050-0.03225.1900.0140.0140.0000.0000.0000.000
215A215GLY 0-0.027-0.01129.280-0.004-0.0040.0000.0000.0000.000
216A216ASP -1-0.818-0.89432.1460.2320.2320.0000.0000.0000.000
217A217ARG 10.8490.89532.150-0.227-0.2270.0000.0000.0000.000
218A218TRP 0-0.027-0.01836.295-0.017-0.0170.0000.0000.0000.000
219A219PHE 00.0080.00132.872-0.011-0.0110.0000.0000.0000.000
220A220LEU 0-0.0190.00134.908-0.004-0.0040.0000.0000.0000.000
221A221ASN 00.0020.01138.745-0.007-0.0070.0000.0000.0000.000
222A222ARG 10.9210.95141.574-0.112-0.1120.0000.0000.0000.000
223A223PHE 0-0.043-0.01842.774-0.007-0.0070.0000.0000.0000.000
224A224THR 00.0680.00339.9970.0050.0050.0000.0000.0000.000
225A225THR 0-0.041-0.04439.142-0.004-0.0040.0000.0000.0000.000
226A226THR 00.0240.01240.331-0.001-0.0010.0000.0000.0000.000
227A227LEU 00.0820.03434.2890.0020.0020.0000.0000.0000.000
228A228ASN 0-0.007-0.00438.2990.0040.0040.0000.0000.0000.000
229A229ASP -1-0.825-0.88041.3290.0990.0990.0000.0000.0000.000
230A230PHE 00.0350.01635.1130.0010.0010.0000.0000.0000.000
231A231ASN 00.0310.00236.1480.0090.0090.0000.0000.0000.000
232A232LEU 0-0.0230.00539.020-0.001-0.0010.0000.0000.0000.000
233A233VAL 0-0.012-0.00840.724-0.002-0.0020.0000.0000.0000.000
234A234ALA 00.015-0.00136.2620.0020.0020.0000.0000.0000.000
235A235MET 00.0280.01438.2430.0020.0020.0000.0000.0000.000
236A236LYS 10.8770.96039.874-0.100-0.1000.0000.0000.0000.000
237A237TYR 0-0.070-0.07038.786-0.005-0.0050.0000.0000.0000.000
238A238ASN 0-0.034-0.00637.0570.0040.0040.0000.0000.0000.000
239A239TYR 00.0140.00033.1360.0150.0150.0000.0000.0000.000
240A240GLU -1-0.856-0.89029.7920.1300.1300.0000.0000.0000.000
241A241PRO 0-0.0180.00132.9550.0040.0040.0000.0000.0000.000
242A242LEU 0-0.017-0.00630.2860.0090.0090.0000.0000.0000.000
243A243THR 00.0370.00230.054-0.012-0.0120.0000.0000.0000.000
244A244GLN 0-0.001-0.03231.4210.0060.0060.0000.0000.0000.000
245A245ASP -1-0.863-0.92427.1490.1220.1220.0000.0000.0000.000
246A246HIS 0-0.0060.00026.4480.0120.0120.0000.0000.0000.000
247A247VAL 0-0.023-0.00927.5410.0160.0160.0000.0000.0000.000
248A248ASP -1-0.854-0.91627.4860.1420.1420.0000.0000.0000.000
249A249ILE 0-0.027-0.00622.1490.0130.0130.0000.0000.0000.000
250A250LEU 0-0.033-0.01423.9590.0240.0240.0000.0000.0000.000
251A251GLY 00.0400.03526.4210.0020.0020.0000.0000.0000.000
252A252PRO 0-0.020-0.02422.586-0.001-0.0010.0000.0000.0000.000
253A253LEU 00.0190.01822.9340.0060.0060.0000.0000.0000.000
254A254SER 0-0.035-0.01926.319-0.009-0.0090.0000.0000.0000.000
255A255ALA 0-0.033-0.02027.777-0.007-0.0070.0000.0000.0000.000
256A256GLN 0-0.033-0.00924.360-0.001-0.0010.0000.0000.0000.000
257A257THR 0-0.064-0.06028.292-0.007-0.0070.0000.0000.0000.000
258A258GLY 00.0200.02431.011-0.009-0.0090.0000.0000.0000.000
259A259ILE 0-0.0250.00232.759-0.012-0.0120.0000.0000.0000.000
260A260ALA 00.0790.06932.8920.0100.0100.0000.0000.0000.000
261A261VAL 00.0500.02030.4600.0020.0020.0000.0000.0000.000
262A262LEU 0-0.006-0.01033.1330.0010.0010.0000.0000.0000.000
263A263ASP -1-0.790-0.87636.5910.1310.1310.0000.0000.0000.000
264A264MET 0-0.0170.01631.212-0.002-0.0020.0000.0000.0000.000
265A265CYS 0-0.067-0.04034.2460.0020.0020.0000.0000.0000.000
266A266ALA 00.0190.02236.032-0.004-0.0040.0000.0000.0000.000
267A267SER 0-0.005-0.01136.597-0.003-0.0030.0000.0000.0000.000
268A268LEU 0-0.005-0.00132.9680.0000.0000.0000.0000.0000.000
269A269LYS 10.8510.92936.697-0.107-0.1070.0000.0000.0000.000
270A270GLU -1-0.847-0.94239.9050.1110.1110.0000.0000.0000.000
271A271LEU 00.0000.01236.059-0.002-0.0020.0000.0000.0000.000
272A272LEU 0-0.050-0.00636.572-0.002-0.0020.0000.0000.0000.000
273A273GLN 0-0.064-0.02140.202-0.007-0.0070.0000.0000.0000.000
274A274ASN 0-0.080-0.05243.297-0.009-0.0090.0000.0000.0000.000
275A275GLY 00.0360.03341.422-0.002-0.0020.0000.0000.0000.000
276A276MET 0-0.023-0.01735.455-0.002-0.0020.0000.0000.0000.000
277A277ASN 0-0.107-0.05340.766-0.003-0.0030.0000.0000.0000.000
278A278GLY 00.0060.00742.331-0.002-0.0020.0000.0000.0000.000
279A279ARG 10.8830.95939.771-0.146-0.1460.0000.0000.0000.000
280A280THR 00.001-0.01135.047-0.001-0.0010.0000.0000.0000.000
281A281ILE 0-0.0010.01531.459-0.006-0.0060.0000.0000.0000.000
282A282LEU 0-0.016-0.00927.0350.0120.0120.0000.0000.0000.000
283A283GLY 0-0.043-0.01229.8030.0160.0160.0000.0000.0000.000
284A284SER 0-0.015-0.01730.574-0.009-0.0090.0000.0000.0000.000
285A285ALA 00.019-0.00132.671-0.010-0.0100.0000.0000.0000.000
286A286LEU 0-0.049-0.01431.344-0.017-0.0170.0000.0000.0000.000
287A287LEU 0-0.010-0.02532.2940.0130.0130.0000.0000.0000.000
288A288GLU -1-0.787-0.86226.8950.3200.3200.0000.0000.0000.000
289A289ASP -1-0.715-0.81026.9610.2540.2540.0000.0000.0000.000
290A290GLU -1-0.783-0.87722.7020.3400.3400.0000.0000.0000.000
291A291PHE 0-0.037-0.01320.6220.0540.0540.0000.0000.0000.000
292A292THR 00.0410.02818.159-0.043-0.0430.0000.0000.0000.000
293A293PRO 00.041-0.00720.7520.0250.0250.0000.0000.0000.000
294A294PHE 00.0120.01216.0930.0080.0080.0000.0000.0000.000
295A295ASP -1-0.740-0.81516.4840.6520.6520.0000.0000.0000.000
296A296VAL 0-0.018-0.00317.6560.0380.0380.0000.0000.0000.000
297A297VAL 00.0580.03217.9440.0090.0090.0000.0000.0000.000
298A298ARG 10.8970.97111.729-0.834-0.8340.0000.0000.0000.000
299A299GLN 0-0.005-0.02316.0040.0010.0010.0000.0000.0000.000
300A300CYS 0-0.083-0.04317.964-0.014-0.0140.0000.0000.0000.000
301A301SER 0-0.082-0.05817.238-0.017-0.0170.0000.0000.0000.000
302A302GLY 0-0.0200.00316.193-0.011-0.0110.0000.0000.0000.000
303A303VAL 0-0.078-0.04410.3750.0350.0350.0000.0000.0000.000
304A304THR -1-0.954-0.9657.5241.8061.8060.0000.0000.0000.000
305A537HOH 0-0.008-0.03013.407-0.007-0.0070.0000.0000.0000.000
306A546HOH 0-0.044-0.03340.871-0.002-0.0020.0000.0000.0000.000
307A551HOH 0-0.029-0.0342.222-0.4690.4041.304-0.917-1.261-0.008
308A579HOH 0-0.060-0.05032.198-0.006-0.0060.0000.0000.0000.000
309A582HOH 0-0.020-0.02720.5820.0120.0120.0000.0000.0000.000
310A587HOH 0-0.037-0.04124.463-0.006-0.0060.0000.0000.0000.000
311A593HOH 0-0.004-0.00817.758-0.017-0.0170.0000.0000.0000.000
312A594HOH 0-0.013-0.01731.8230.0000.0000.0000.0000.0000.000
313A596HOH 0-0.003-0.00322.027-0.016-0.0160.0000.0000.0000.000
314A598HOH 0-0.0070.00343.563-0.002-0.0020.0000.0000.0000.000
315A602HOH 0-0.026-0.04118.7830.0290.0290.0000.0000.0000.000
316A608HOH 00.0070.0052.6723.2434.0470.125-0.385-0.544-0.001
317A609HOH 0-0.026-0.03314.616-0.029-0.0290.0000.0000.0000.000
318A612HOH 0-0.035-0.03127.1160.0010.0010.0000.0000.0000.000
319A615HOH 0-0.043-0.04325.584-0.006-0.0060.0000.0000.0000.000
320A627HOH 0-0.015-0.02525.9530.0010.0010.0000.0000.0000.000
321A630HOH 0-0.020-0.04625.5050.0110.0110.0000.0000.0000.000
322A644HOH 0-0.012-0.00724.560-0.010-0.0100.0000.0000.0000.000
323A656HOH 00.002-0.00529.491-0.004-0.0040.0000.0000.0000.000
324A659HOH 00.001-0.00621.2800.0150.0150.0000.0000.0000.000
325A664HOH 00.004-0.00727.3640.0000.0000.0000.0000.0000.000
326A665HOH 0-0.008-0.04829.2280.0040.0040.0000.0000.0000.000
327A667HOH 0-0.022-0.01839.862-0.002-0.0020.0000.0000.0000.000
328A673HOH 0-0.009-0.01017.6710.0230.0230.0000.0000.0000.000
329A700HOH 0-0.021-0.0177.3860.1790.1790.0000.0000.0000.000
330A708HOH 00.011-0.00335.4990.0040.0040.0000.0000.0000.000
331A725HOH 00.008-0.00129.3730.0060.0060.0000.0000.0000.000
332A742HOH 00.0470.02932.8870.0000.0000.0000.0000.0000.000
333A793HOH 00.0180.0152.3210.0641.0291.115-0.829-1.251-0.008
334A831HOH 00.0130.00834.7710.0020.0020.0000.0000.0000.000