FMODB

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

Last updated: 2025-07-23

All entries: 44592

Number of unique PDB entries: 7794

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FMODB ID: Y9ZL2

Calculation Name: 2X0S-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2X0S

Chain ID: A

ChEMBL ID:

UniProt ID: O76283

Base Structure: X-ray

Registration Date: 2025-07-14

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None


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 1681
LigandResidueName
LigandFragmentNumber 0
LigandCharge
Software ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)
Total energy (hartree)
FMO2-HF: Electronic energy -23096646.53899
FMO2-HF: Nuclear repulsion 22742397.28194
FMO2-HF: Total energy -354249.25705
FMO2-MP2: Total energy -355259.363127


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:1:VAL)


Summations of interaction energy for fragment #1(A:1:VAL)
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.
1.1412.998-0.02-1.056-0.782-0.001
Interaction energy analysis for fragmet #1(A:1:VAL)
Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE
Single fragment Multi fragments
Fragment list
Charge [e] FCHARGE : 0 / q_Mulliken : 0.150 / q_NPA : 0.045
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].
4A2ALA0-0.0740.1054.0900.3660.7160.003-0.207-0.1470.000
5A3LYS00.079-0.1113.822-0.9010.604-0.021-0.847-0.636-0.001
6A3LYS10.8051.0686.2610.8160.8160.0000.0000.0000.000
7A4LYS00.122-0.1125.199-1.053-1.051-0.002-0.0020.0010.000
8A4LYS10.7421.0507.3471.6851.6850.0000.0000.0000.000
9A5TRP00.033-0.1467.7930.2690.2690.0000.0000.0000.000
10A5TRP0-0.1080.1147.618-0.046-0.0460.0000.0000.0000.000
11A6VAL00.155-0.17010.2920.2150.2150.0000.0000.0000.000
12A6VAL0-0.0550.17811.1250.0040.0040.0000.0000.0000.000
13A7TYR0-0.032-0.11811.540-0.224-0.2240.0000.0000.0000.000
14A7TYR0-0.1300.08912.262-0.024-0.0240.0000.0000.0000.000
15A8TYR00.211-0.06313.9510.1190.1190.0000.0000.0000.000
16A8TYR0-0.1590.05914.647-0.024-0.0240.0000.0000.0000.000
17A9PHE00.021-0.12315.897-0.046-0.0460.0000.0000.0000.000
18A9PHE0-0.0750.12019.1400.0100.0100.0000.0000.0000.000
19A10GLY00.040-0.09719.4610.0230.0230.0000.0000.0000.000
20A11GLY00.0500.03720.5430.0210.0210.0000.0000.0000.000
21A12GLY0-0.056-0.04021.7180.0070.0070.0000.0000.0000.000
22A13ASN00.0570.02219.8890.0230.0230.0000.0000.0000.000
23A13ASN0-0.1330.03717.3780.0150.0150.0000.0000.0000.000
24A14ALA00.047-0.10418.241-0.012-0.0120.0000.0000.0000.000
25A14ALA0-0.0530.07419.7380.0130.0130.0000.0000.0000.000
26A15ASP00.159-0.02414.3190.0330.0330.0000.0000.0000.000
27A15ASP-1-0.958-0.87112.913-1.085-1.0850.0000.0000.0000.000
28A16GLY00.029-0.08815.420-0.005-0.0050.0000.0000.0000.000
29A17ASN00.0930.05017.2390.0240.0240.0000.0000.0000.000
30A17ASN0-0.0380.07019.6220.0400.0400.0000.0000.0000.000
31A18LYS00.163-0.13920.809-0.012-0.0120.0000.0000.0000.000
32A18LYS10.8831.12725.0180.2780.2780.0000.0000.0000.000
33A19ASN00.070-0.08522.5820.0370.0370.0000.0000.0000.000
34A19ASN0-0.1180.07122.1190.0240.0240.0000.0000.0000.000
35A20MET00.121-0.05119.3660.0370.0370.0000.0000.0000.000
36A20MET0-0.1520.08716.949-0.023-0.0230.0000.0000.0000.000
37A21LYS00.094-0.10320.791-0.024-0.0240.0000.0000.0000.000
38A21LYS10.9151.07024.8770.2480.2480.0000.0000.0000.000
39A22GLU00.001-0.16221.6000.0220.0220.0000.0000.0000.000
40A22GLU-1-0.928-0.80820.943-0.303-0.3030.0000.0000.0000.000
41A23LEU00.027-0.13417.3890.0330.0330.0000.0000.0000.000
42A23LEU0-0.0230.14214.908-0.006-0.0060.0000.0000.0000.000
43A24LEU00.097-0.12618.6170.0090.0090.0000.0000.0000.000
44A24LEU0-0.0860.15016.348-0.006-0.0060.0000.0000.0000.000
45A25GLY00.062-0.06319.7980.0280.0280.0000.0000.0000.000
46A26GLY0-0.002-0.02523.345-0.016-0.0160.0000.0000.0000.000
47A27LYS00.039-0.01526.064-0.005-0.0050.0000.0000.0000.000
48A27LYS10.8811.06725.4650.1800.1800.0000.0000.0000.000
49A28GLY00.080-0.05521.6650.0020.0020.0000.0000.0000.000
50A29ALA00.1460.02821.983-0.036-0.0360.0000.0000.0000.000
51A29ALA0-0.1030.09722.8760.0060.0060.0000.0000.0000.000
52A30ASN00.131-0.05322.970-0.016-0.0160.0000.0000.0000.000
53A30ASN0-0.1250.04926.9740.0040.0040.0000.0000.0000.000
54A31LEU00.045-0.11324.0240.0100.0100.0000.0000.0000.000
55A31LEU0-0.1060.09123.1160.0020.0020.0000.0000.0000.000
56A32ALA00.239-0.07221.3320.0100.0100.0000.0000.0000.000
57A32ALA0-0.1430.12820.682-0.008-0.0080.0000.0000.0000.000
58A33GLU00.094-0.14522.307-0.012-0.0120.0000.0000.0000.000
59A33GLU-1-0.956-0.82425.674-0.255-0.2550.0000.0000.0000.000
60A34MET00.026-0.12625.2080.0030.0030.0000.0000.0000.000
61A34MET0-0.0910.09426.7190.0090.0090.0000.0000.0000.000
62A35VAL00.110-0.05724.1350.0270.0270.0000.0000.0000.000
63A35VAL0-0.1380.12722.156-0.005-0.0050.0000.0000.0000.000
64A36ASN00.135-0.07124.0350.0070.0070.0000.0000.0000.000
65A36ASN0-0.1060.07521.127-0.010-0.0100.0000.0000.0000.000
66A37LEU00.060-0.13924.5990.0050.0050.0000.0000.0000.000
67A37LEU0-0.1520.11528.2940.0030.0030.0000.0000.0000.000
68A38GLY0-0.040-0.12327.3700.0200.0200.0000.0000.0000.000
69A39ILE0-0.036-0.04528.7690.0140.0140.0000.0000.0000.000
70A39ILE0-0.0910.10529.3810.0040.0040.0000.0000.0000.000
71A40PRO00.069-0.08228.384-0.017-0.0170.0000.0000.0000.000
72A41VAL00.140-0.04727.3700.0220.0220.0000.0000.0000.000
73A41VAL0-0.1120.13726.416-0.001-0.0010.0000.0000.0000.000
74A42PRO0-0.041-0.09426.262-0.017-0.0170.0000.0000.0000.000
75A43PRO00.0800.02922.099-0.006-0.0060.0000.0000.0000.000
76A44GLY00.0370.00820.7190.0400.0400.0000.0000.0000.000
77A45PHE00.025-0.00816.613-0.037-0.0370.0000.0000.0000.000
78A45PHE0-0.0480.10315.773-0.011-0.0110.0000.0000.0000.000
79A46THR00.023-0.12416.7960.0580.0580.0000.0000.0000.000
80A46THR0-0.0620.06917.520-0.001-0.0010.0000.0000.0000.000
81A47ILE00.058-0.08815.177-0.119-0.1190.0000.0000.0000.000
82A47ILE0-0.0950.11514.7500.0080.0080.0000.0000.0000.000
83A48THR00.111-0.07214.7370.0850.0850.0000.0000.0000.000
84A48THR0-0.1030.05313.3660.0200.0200.0000.0000.0000.000
85A49THR00.097-0.06716.1470.0300.0300.0000.0000.0000.000
86A49THR0-0.0460.07218.874-0.014-0.0140.0000.0000.0000.000
87A50GLU00.052-0.09714.9050.0760.0760.0000.0000.0000.000
88A50GLU-1-0.932-0.82013.375-0.598-0.5980.0000.0000.0000.000
89A51ALA00.124-0.09714.6160.0760.0760.0000.0000.0000.000
90A51ALA0-0.0930.10514.566-0.009-0.0090.0000.0000.0000.000
91A52CYS00.113-0.08115.4010.0540.0540.0000.0000.0000.000
92A52CYS0-0.1510.12520.1180.0050.0050.0000.0000.0000.000
93A53LYS00.110-0.08018.8020.0360.0360.0000.0000.0000.000
94A53LYS10.7811.03018.2970.0470.0470.0000.0000.0000.000
95A54THR0-0.030-0.10615.4840.0300.0300.0000.0000.0000.000
96A54THR0-0.0480.05413.9210.0110.0110.0000.0000.0000.000
97A55TYR00.114-0.03816.9960.0450.0450.0000.0000.0000.000
98A55TYR0-0.0870.05618.831-0.012-0.0120.0000.0000.0000.000
99A56GLN00.089-0.08919.4430.0180.0180.0000.0000.0000.000
100A56GLN0-0.1600.06422.488-0.010-0.0100.0000.0000.0000.000
101A57GLU00.043-0.10920.9590.0070.0070.0000.0000.0000.000
102A57GLU-1-0.989-0.84719.5540.0420.0420.0000.0000.0000.000
103A58THR00.136-0.10919.6410.0200.0200.0000.0000.0000.000
104A58THR0-0.0920.07617.5290.0050.0050.0000.0000.0000.000
105A59GLU00.064-0.05619.940-0.013-0.0130.0000.0000.0000.000
106A59GLU-1-1.026-0.83423.0370.0570.0570.0000.0000.0000.000
107A60THR0-0.023-0.17617.489-0.014-0.0140.0000.0000.0000.000
108A60THR0-0.0130.09216.7670.0270.0270.0000.0000.0000.000
109A61ILE00.069-0.10415.510-0.027-0.0270.0000.0000.0000.000
110A61ILE0-0.1330.09914.093-0.014-0.0140.0000.0000.0000.000
111A62PRO00.027-0.08410.5920.0360.0360.0000.0000.0000.000
112A63GLN00.1680.02710.791-0.181-0.1810.0000.0000.0000.000
113A63GLN0-0.0310.1299.824-0.006-0.0060.0000.0000.0000.000
114A64GLU00.080-0.1456.679-0.097-0.0970.0000.0000.0000.000
115A64GLU-1-0.918-0.7815.9120.4380.4380.0000.0000.0000.000
116A65VAL00.041-0.1227.935-0.491-0.4910.0000.0000.0000.000
117A65VAL0-0.0620.09810.301-0.010-0.0100.0000.0000.0000.000
118A66ALA00.107-0.09410.842-0.155-0.1550.0000.0000.0000.000
119A66ALA0-0.0890.08512.5020.0200.0200.0000.0000.0000.000
120A67ASP00.035-0.1249.220-0.098-0.0980.0000.0000.0000.000
121A67ASP-1-0.935-0.8288.3960.4080.4080.0000.0000.0000.000
122A68GLN00.130-0.0679.060-0.087-0.0870.0000.0000.0000.000
123A68GLN0-0.1200.0786.324-0.365-0.3650.0000.0000.0000.000
124A69VAL00.088-0.1069.623-0.102-0.1020.0000.0000.0000.000
125A69VAL0-0.0680.09013.3320.0170.0170.0000.0000.0000.000
126A70ARG0-0.035-0.12513.0660.0010.0010.0000.0000.0000.000
127A70ARG10.9201.07213.0520.0660.0660.0000.0000.0000.000
128A71GLU00.077-0.08910.5730.1210.1210.0000.0000.0000.000
129A71GLU-1-1.009-0.8528.992-0.739-0.7390.0000.0000.0000.000
130A72ASN00.044-0.10612.045-0.003-0.0030.0000.0000.0000.000
131A72ASN0-0.0620.08311.822-0.003-0.0030.0000.0000.0000.000
132A73VAL00.134-0.08614.3490.0180.0180.0000.0000.0000.000
133A73VAL0-0.0790.12816.9790.0090.0090.0000.0000.0000.000
134A74SER00.041-0.08716.2770.0400.0400.0000.0000.0000.000
135A74SER0-0.0210.09914.688-0.001-0.0010.0000.0000.0000.000
136A75ARG0-0.020-0.14416.3380.0250.0250.0000.0000.0000.000
137A75ARG10.8391.04213.0080.8160.8160.0000.0000.0000.000
138A76VAL00.100-0.07717.3680.0090.0090.0000.0000.0000.000
139A76VAL0-0.0620.08618.4860.0040.0040.0000.0000.0000.000
140A77GLU00.034-0.11420.2090.0200.0200.0000.0000.0000.000
141A77GLU-1-0.899-0.81820.403-0.233-0.2330.0000.0000.0000.000
142A78LYS00.074-0.07420.4510.0310.0310.0000.0000.0000.000
143A78LYS10.8321.04316.4130.4540.4540.0000.0000.0000.000
144A79GLU00.129-0.13021.5020.0250.0250.0000.0000.0000.000
145A79GLU-1-1.018-0.82521.700-0.355-0.3550.0000.0000.0000.000
146A80MET00.016-0.12623.1200.0150.0150.0000.0000.0000.000
147A80MET0-0.0910.09224.4790.0000.0000.0000.0000.0000.000
148A81GLY0-0.061-0.11425.0340.0200.0200.0000.0000.0000.000
149A82ALA00.047-0.00326.7480.0090.0090.0000.0000.0000.000
150A82ALA0-0.0990.08427.1520.0000.0000.0000.0000.0000.000
151A83LYS00.100-0.14524.343-0.024-0.0240.0000.0000.0000.000
152A83LYS10.8151.10822.4440.1510.1510.0000.0000.0000.000
153A84PHE00.033-0.12323.0290.0210.0210.0000.0000.0000.000
154A84PHE0-0.1020.08721.513-0.005-0.0050.0000.0000.0000.000
155A85GLY0-0.023-0.12224.0950.0060.0060.0000.0000.0000.000
156A86ASP00.028-0.03226.6210.0180.0180.0000.0000.0000.000
157A86ASP-1-0.950-0.81727.359-0.097-0.0970.0000.0000.0000.000
158A87PRO00.002-0.11428.726-0.006-0.0060.0000.0000.0000.000
159A88ALA00.061-0.00131.8450.0030.0030.0000.0000.0000.000
160A88ALA0-0.0670.10432.2120.0010.0010.0000.0000.0000.000
161A89ASN00.063-0.11630.7540.0030.0030.0000.0000.0000.000
162A89ASN0-0.1120.08929.863-0.001-0.0010.0000.0000.0000.000
163A90PRO00.033-0.05628.866-0.010-0.0100.0000.0000.0000.000
164A91LEU00.190-0.01725.9730.0000.0000.0000.0000.0000.000
165A91LEU0-0.1150.12923.179-0.004-0.0040.0000.0000.0000.000
166A92LEU00.091-0.14426.5740.0000.0000.0000.0000.0000.000
167A92LEU0-0.1030.12328.7540.0010.0010.0000.0000.0000.000
168A93PHE00.029-0.08824.627-0.011-0.0110.0000.0000.0000.000
169A93PHE0-0.0680.08221.067-0.006-0.0060.0000.0000.0000.000
170A94SER00.022-0.11125.9750.0220.0220.0000.0000.0000.000
171A94SER0-0.0510.04826.157-0.001-0.0010.0000.0000.0000.000
172A95VAL00.063-0.10224.802-0.026-0.0260.0000.0000.0000.000
173A95VAL0-0.0630.13923.4700.0000.0000.0000.0000.0000.000
174A96ARG00.153-0.08224.9990.0230.0230.0000.0000.0000.000
175A96ARG10.8541.06926.6890.1820.1820.0000.0000.0000.000
176A97SER00.046-0.07724.548-0.025-0.0250.0000.0000.0000.000
177A97SER00.0020.10626.4400.0040.0040.0000.0000.0000.000
178A98GLY0-0.021-0.11323.4480.0000.0000.0000.0000.0000.000
179A99ALA00.087-0.05524.511-0.010-0.0100.0000.0000.0000.000
180A99ALA0-0.0310.14726.1440.0020.0020.0000.0000.0000.000
181A100ALA00.081-0.12727.1140.0120.0120.0000.0000.0000.000
182A100ALA0-0.0650.11130.299-0.001-0.0010.0000.0000.0000.000
183A101ALA0-0.001-0.08230.1380.0090.0090.0000.0000.0000.000
184A101ALA0-0.0540.10130.515-0.001-0.0010.0000.0000.0000.000
185A102SER00.027-0.10031.9620.0070.0070.0000.0000.0000.000
186A102SER0-0.0150.05532.1510.0020.0020.0000.0000.0000.000
187A103MET00.093-0.09731.3160.0100.0100.0000.0000.0000.000
188A103MET0-0.1340.11827.6760.0020.0020.0000.0000.0000.000
189A104PRO0-0.025-0.07732.778-0.010-0.0100.0000.0000.0000.000
190A105GLY00.055-0.00333.483-0.006-0.0060.0000.0000.0000.000
191A106MET00.0400.02233.5600.0070.0070.0000.0000.0000.000
192A106MET0-0.0610.09034.132-0.002-0.0020.0000.0000.0000.000
193A107MET00.016-0.07129.8920.0120.0120.0000.0000.0000.000
194A107MET00.0090.10529.078-0.002-0.0020.0000.0000.0000.000
195A108ASP0-0.057-0.11430.052-0.004-0.0040.0000.0000.0000.000
196A108ASP-1-0.909-0.81731.983-0.089-0.0890.0000.0000.0000.000
197A109THR00.133-0.07529.503-0.012-0.0120.0000.0000.0000.000
198A109THR0-0.1070.04030.788-0.007-0.0070.0000.0000.0000.000
199A110VAL00.091-0.11829.0610.0110.0110.0000.0000.0000.000
200A110VAL0-0.0450.13728.3940.0000.0000.0000.0000.0000.000
201A111LEU00.045-0.10929.082-0.017-0.0170.0000.0000.0000.000
202A111LEU0-0.0670.10631.0120.0000.0000.0000.0000.0000.000
203A112ASN00.083-0.08130.6840.0060.0060.0000.0000.0000.000
204A112ASN0-0.0740.06332.506-0.004-0.0040.0000.0000.0000.000
205A113LEU00.232-0.07027.0040.0150.0150.0000.0000.0000.000
206A113LEU0-0.1160.12624.397-0.004-0.0040.0000.0000.0000.000
207A114GLY00.004-0.11727.289-0.015-0.0150.0000.0000.0000.000
208A115LEU00.061-0.02227.9070.0010.0010.0000.0000.0000.000
209A115LEU0-0.0980.11732.3140.0010.0010.0000.0000.0000.000
210A116ASN00.046-0.09031.5860.0040.0040.0000.0000.0000.000
211A116ASN0-0.0160.10430.617-0.004-0.0040.0000.0000.0000.000
212A117LYS00.105-0.10433.035-0.006-0.0060.0000.0000.0000.000
213A117LYS10.8611.07636.4730.0200.0200.0000.0000.0000.000
214A118VAL00.143-0.07234.404-0.001-0.0010.0000.0000.0000.000
215A118VAL0-0.0500.09033.3450.0000.0000.0000.0000.0000.000
216A119THR0-0.001-0.05532.7730.0010.0010.0000.0000.0000.000
217A119THR0-0.0460.05131.350-0.003-0.0030.0000.0000.0000.000
218A120VAL00.092-0.09034.066-0.007-0.0070.0000.0000.0000.000
219A120VAL0-0.0570.08835.5650.0000.0000.0000.0000.0000.000
220A121ASP0-0.088-0.12737.225-0.005-0.0050.0000.0000.0000.000
221A121ASP-1-0.917-0.83339.123-0.033-0.0330.0000.0000.0000.000
222A122ALA00.100-0.13037.4210.0050.0050.0000.0000.0000.000
223A122ALA0-0.0060.14136.5110.0000.0000.0000.0000.0000.000
224A123TRP00.066-0.11437.407-0.002-0.0020.0000.0000.0000.000
225A123TRP0-0.1290.08434.665-0.002-0.0020.0000.0000.0000.000
226A124VAL00.048-0.14638.235-0.003-0.0030.0000.0000.0000.000
227A124VAL0-0.0530.13640.9140.0000.0000.0000.0000.0000.000
228A125ARG00.061-0.07541.7380.0000.0000.0000.0000.0000.000
229A125ARG10.8871.07742.1000.0350.0350.0000.0000.0000.000
230A126ARG00.015-0.14440.1760.0030.0030.0000.0000.0000.000
231A126ARG10.8931.10134.7920.0810.0810.0000.0000.0000.000
232A127ALA00.067-0.13641.677-0.002-0.0020.0000.0000.0000.000
233A127ALA0-0.0960.12141.110-0.001-0.0010.0000.0000.0000.000
234A128PRO00.012-0.09043.041-0.002-0.0020.0000.0000.0000.000
235A129ARG00.1250.03245.4580.0030.0030.0000.0000.0000.000
236A129ARG10.8521.05245.6720.0650.0650.0000.0000.0000.000
237A130LEU0-0.040-0.14542.4820.0020.0020.0000.0000.0000.000
238A130LEU0-0.0390.13440.3790.0000.0000.0000.0000.0000.000
239A131GLU00.200-0.11842.722-0.004-0.0040.0000.0000.0000.000
240A131GLU-1-0.977-0.80344.805-0.041-0.0410.0000.0000.0000.000
241A132ARG00.084-0.14144.0520.0020.0020.0000.0000.0000.000
242A132ARG10.8211.08245.8340.0500.0500.0000.0000.0000.000
243A133PHE00.093-0.07942.1940.0020.0020.0000.0000.0000.000
244A133PHE0-0.0870.09837.6340.0000.0000.0000.0000.0000.000
245A134VAL00.058-0.11639.063-0.003-0.0030.0000.0000.0000.000
246A134VAL0-0.0460.12537.9260.0000.0000.0000.0000.0000.000
247A135TYR00.147-0.06939.230-0.003-0.0030.0000.0000.0000.000
248A135TYR0-0.0590.10442.1530.0020.0020.0000.0000.0000.000
249A136ASP00.141-0.12641.1920.0030.0030.0000.0000.0000.000
250A136ASP-1-0.943-0.81041.865-0.061-0.0610.0000.0000.0000.000
251A137SER00.001-0.10737.6190.0020.0020.0000.0000.0000.000
252A137SER0-0.0340.09136.587-0.003-0.0030.0000.0000.0000.000
253A138TYR00.108-0.08836.557-0.005-0.0050.0000.0000.0000.000
254A138TYR0-0.0500.12434.4600.0020.0020.0000.0000.0000.000
255A139ARG00.116-0.08837.3960.0000.0000.0000.0000.0000.000
256A139ARG10.7761.02741.3320.0520.0520.0000.0000.0000.000
257A140ARG00.048-0.11638.6690.0040.0040.0000.0000.0000.000
258A140ARG10.8441.06038.0740.0680.0680.0000.0000.0000.000
259A141PHE00.045-0.10334.4020.0000.0000.0000.0000.0000.000
260A141PHE0-0.0650.09230.158-0.001-0.0010.0000.0000.0000.000
261A142ILE00.071-0.15034.356-0.003-0.0030.0000.0000.0000.000
262A142ILE0-0.0280.13636.3180.0000.0000.0000.0000.0000.000
263A143THR00.015-0.08136.1180.0040.0040.0000.0000.0000.000
264A143THR0-0.0720.05238.7060.0010.0010.0000.0000.0000.000
265A144MET00.058-0.09434.4580.0050.0050.0000.0000.0000.000
266A144MET0-0.1760.10033.074-0.005-0.0050.0000.0000.0000.000
267A145TYR00.115-0.05331.817-0.003-0.0030.0000.0000.0000.000
268A145TYR0-0.0850.07227.973-0.003-0.0030.0000.0000.0000.000
269A146ALA00.106-0.11032.7390.0000.0000.0000.0000.0000.000
270A146ALA0-0.0360.12136.2900.0010.0010.0000.0000.0000.000
271A147ASP00.074-0.11534.8670.0060.0060.0000.0000.0000.000
272A147ASP-1-0.967-0.86736.108-0.050-0.0500.0000.0000.0000.000
273A148ILE00.095-0.07632.3060.0070.0070.0000.0000.0000.000
274A148ILE0-0.1140.10030.316-0.002-0.0020.0000.0000.0000.000
275A149VAL00.019-0.14429.3460.0010.0010.0000.0000.0000.000
276A149VAL0-0.1110.10727.389-0.002-0.0020.0000.0000.0000.000
277A150MET00.048-0.12129.6560.0050.0050.0000.0000.0000.000
278A150MET0-0.1060.08930.8690.0010.0010.0000.0000.0000.000
279A151GLN00.031-0.08332.3320.0060.0060.0000.0000.0000.000
280A151GLN0-0.1280.06632.115-0.008-0.0080.0000.0000.0000.000
281A152VAL00.089-0.08834.8330.0050.0050.0000.0000.0000.000
282A152VAL0-0.0660.12535.9540.0000.0000.0000.0000.0000.000
283A153GLY00.041-0.08237.8150.0020.0020.0000.0000.0000.000
284A154ARG00.056-0.04639.635-0.002-0.0020.0000.0000.0000.000
285A154ARG10.8491.05839.4120.0470.0470.0000.0000.0000.000
286A155GLU0-0.062-0.13642.181-0.002-0.0020.0000.0000.0000.000
287A155GLU-1-0.812-0.79343.311-0.022-0.0220.0000.0000.0000.000
288A156ASP00.110-0.08044.2970.0000.0000.0000.0000.0000.000
289A156ASP-1-0.969-0.82843.754-0.012-0.0120.0000.0000.0000.000
290A157PHE00.114-0.10342.9590.0020.0020.0000.0000.0000.000
291A157PHE0-0.0810.08439.436-0.001-0.0010.0000.0000.0000.000
292A158GLU00.105-0.10644.385-0.001-0.0010.0000.0000.0000.000
293A158GLU-1-1.046-0.86045.191-0.040-0.0400.0000.0000.0000.000
294A159GLU00.134-0.12546.471-0.001-0.0010.0000.0000.0000.000
295A159GLU-1-0.975-0.80848.771-0.015-0.0150.0000.0000.0000.000
296A160ALA00.036-0.12947.9840.0000.0000.0000.0000.0000.000
297A160ALA0-0.0230.14047.0090.0000.0000.0000.0000.0000.000
298A161LEU00.101-0.10247.6940.0010.0010.0000.0000.0000.000
299A161LEU0-0.1650.07945.993-0.001-0.0010.0000.0000.0000.000
300A162SER0-0.009-0.08948.6340.0000.0000.0000.0000.0000.000
301A162SER0-0.0380.08750.2850.0010.0010.0000.0000.0000.000
302A163ARG00.120-0.08451.7400.0000.0000.0000.0000.0000.000
303A163ARG10.7961.04050.2540.0160.0160.0000.0000.0000.000
304A164MET00.052-0.14551.5490.0020.0020.0000.0000.0000.000
305A164MET0-0.1480.10850.911-0.001-0.0010.0000.0000.0000.000
306A165LYS00.016-0.14752.9050.0000.0000.0000.0000.0000.000
307A165LYS10.8561.07449.6660.0370.0370.0000.0000.0000.000
308A166GLU00.078-0.12454.190-0.001-0.0010.0000.0000.0000.000
309A166GLU-1-0.960-0.81056.240-0.019-0.0190.0000.0000.0000.000
310A167ARG00.004-0.12256.4140.0010.0010.0000.0000.0000.000
311A167ARG10.8561.06654.6540.0170.0170.0000.0000.0000.000
312A168ARG0-0.007-0.14256.4970.0010.0010.0000.0000.0000.000
313A168ARG10.8151.06053.8710.0240.0240.0000.0000.0000.000
314A169GLY00.018-0.07657.7620.0000.0000.0000.0000.0000.000
315A170THR0-0.0180.05256.9040.0000.0000.0000.0000.0000.000
316A170THR0-0.0280.02255.3410.0000.0000.0000.0000.0000.000
317A171LYS00.116-0.06455.7660.0010.0010.0000.0000.0000.000
318A171LYS10.8661.06355.5100.0340.0340.0000.0000.0000.000
319A172PHE00.033-0.16152.601-0.001-0.0010.0000.0000.0000.000
320A172PHE0-0.1120.09052.9000.0000.0000.0000.0000.0000.000
321A173ASP00.180-0.09348.4780.0020.0020.0000.0000.0000.000
322A173ASP-1-0.936-0.80347.223-0.047-0.0470.0000.0000.0000.000
323A174THR0-0.108-0.14549.8430.0000.0000.0000.0000.0000.000
324A174THR0-0.0050.07450.992-0.001-0.0010.0000.0000.0000.000
325A175ASP00.115-0.06550.957-0.002-0.0020.0000.0000.0000.000
326A175ASP-1-0.960-0.84654.602-0.038-0.0380.0000.0000.0000.000
327A176LEU00.071-0.08950.3940.0020.0020.0000.0000.0000.000
328A176LEU0-0.0950.10948.9820.0000.0000.0000.0000.0000.000
329A177THR0-0.047-0.14050.335-0.003-0.0030.0000.0000.0000.000
330A177THR0-0.0240.08851.6760.0010.0010.0000.0000.0000.000
331A178ALA00.135-0.10147.1890.0000.0000.0000.0000.0000.000
332A178ALA0-0.0580.12847.6450.0000.0000.0000.0000.0000.000
333A179SER0-0.004-0.09547.504-0.001-0.0010.0000.0000.0000.000
334A179SER0-0.0040.09551.5170.0000.0000.0000.0000.0000.000
335A180ASP00.075-0.10849.6440.0020.0020.0000.0000.0000.000
336A180ASP-1-0.800-0.78950.236-0.031-0.0310.0000.0000.0000.000
337A181LEU00.163-0.05245.8250.0030.0030.0000.0000.0000.000
338A181LEU0-0.1210.08744.771-0.001-0.0010.0000.0000.0000.000
339A182LYS00.163-0.06444.4820.0000.0000.0000.0000.0000.000
340A182LYS10.8121.06244.6210.0280.0280.0000.0000.0000.000
341A183GLU00.065-0.11645.1870.0010.0010.0000.0000.0000.000
342A183GLU-1-0.986-0.85649.250-0.021-0.0210.0000.0000.0000.000
343A184LEU00.163-0.05646.1080.0030.0030.0000.0000.0000.000
344A184LEU0-0.1370.06944.926-0.001-0.0010.0000.0000.0000.000
345A185CYS0-0.026-0.13542.0250.0020.0020.0000.0000.0000.000
346A185CYS0-0.1360.07641.096-0.003-0.0030.0000.0000.0000.000
347A186ASP00.072-0.09441.9090.0000.0000.0000.0000.0000.000
348A186ASP-1-1.014-0.84143.568-0.021-0.0210.0000.0000.0000.000
349A187GLY00.110-0.06243.7700.0030.0030.0000.0000.0000.000
350A188TYR00.074-0.01241.6920.0030.0030.0000.0000.0000.000
351A188TYR0-0.0870.06440.679-0.002-0.0020.0000.0000.0000.000
352A189LEU00.052-0.12339.3150.0010.0010.0000.0000.0000.000
353A189LEU0-0.1490.07637.753-0.001-0.0010.0000.0000.0000.000
354A190GLU00.083-0.09439.7310.0020.0020.0000.0000.0000.000
355A190GLU-1-0.962-0.83143.570-0.005-0.0050.0000.0000.0000.000
356A191LEU00.107-0.11542.3830.0040.0040.0000.0000.0000.000
357A191LEU0-0.1460.09842.905-0.001-0.0010.0000.0000.0000.000
358A192PHE00.097-0.06938.3450.0020.0020.0000.0000.0000.000
359A192PHE0-0.1100.06733.227-0.002-0.0020.0000.0000.0000.000
360A193GLU00.041-0.12638.2930.0020.0020.0000.0000.0000.000
361A193GLU-1-1.054-0.86138.8140.0080.0080.0000.0000.0000.000
362A194LEU00.088-0.11439.2520.0040.0040.0000.0000.0000.000
363A194LEU0-0.1340.08243.0490.0000.0000.0000.0000.0000.000
364A195LYS00.033-0.12040.8270.0040.0040.0000.0000.0000.000
365A195LYS10.8021.05839.8690.0050.0050.0000.0000.0000.000
366A196THR0-0.075-0.08936.4210.0010.0010.0000.0000.0000.000
367A196THR0-0.0250.03635.3940.0000.0000.0000.0000.0000.000
368A197GLY00.059-0.06536.5760.0000.0000.0000.0000.0000.000
369A198CYS00.0620.01333.6560.0030.0030.0000.0000.0000.000
370A198CYS0-0.1290.06332.9530.0010.0010.0000.0000.0000.000
371A199SER00.156-0.02634.938-0.004-0.0040.0000.0000.0000.000
372A199SER0-0.0090.08735.2380.0000.0000.0000.0000.0000.000
373A200PHE00.118-0.11633.5630.0020.0020.0000.0000.0000.000
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375A201PRO0-0.051-0.12928.6550.0010.0010.0000.0000.0000.000
376A202GLN00.1310.00430.602-0.011-0.0110.0000.0000.0000.000
377A202GLN0-0.0300.14131.444-0.005-0.0050.0000.0000.0000.000
378A203ASP00.105-0.12026.582-0.012-0.0120.0000.0000.0000.000
379A203ASP-1-0.924-0.80624.647-0.017-0.0170.0000.0000.0000.000
380A204PRO00.008-0.08024.694-0.001-0.0010.0000.0000.0000.000
381A205VAL00.107-0.01521.504-0.021-0.0210.0000.0000.0000.000
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383A206MET00.098-0.09421.806-0.013-0.0130.0000.0000.0000.000
384A206MET0-0.0710.11723.2550.0030.0030.0000.0000.0000.000
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387A208LEU00.137-0.10321.5650.0000.0000.0000.0000.0000.000
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389A209PHE00.136-0.09320.143-0.024-0.0240.0000.0000.0000.000
390A209PHE0-0.1520.07515.9410.0100.0100.0000.0000.0000.000
391A210ALA00.074-0.13220.9710.0000.0000.0000.0000.0000.000
392A210ALA0-0.0330.15125.4530.0020.0020.0000.0000.0000.000
393A211ALA00.122-0.09424.3320.0090.0090.0000.0000.0000.000
394A211ALA0-0.0860.09623.510-0.004-0.0040.0000.0000.0000.000
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397A213LYS00.102-0.08421.729-0.012-0.0120.0000.0000.0000.000
398A213LYS10.8381.06720.2630.0090.0090.0000.0000.0000.000
399A214ALA00.104-0.11822.4730.0100.0100.0000.0000.0000.000
400A214ALA0-0.0560.14326.8180.0010.0010.0000.0000.0000.000
401A215VAL00.024-0.12024.4960.0130.0130.0000.0000.0000.000
402A215VAL0-0.0950.09723.473-0.004-0.0040.0000.0000.0000.000
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413A221ASN0-0.0720.08231.0340.0060.0060.0000.0000.0000.000
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415A223ARG00.032-0.00935.149-0.001-0.0010.0000.0000.0000.000
416A223ARG10.7941.00233.4210.0670.0670.0000.0000.0000.000
417A224ALA00.113-0.13132.524-0.003-0.0030.0000.0000.0000.000
418A224ALA0-0.0690.11831.857-0.002-0.0020.0000.0000.0000.000
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441A236LEU0-0.0790.10825.8360.0010.0010.0000.0000.0000.000
442A237LEU00.025-0.10821.484-0.014-0.0140.0000.0000.0000.000
443A237LEU0-0.0580.11219.0390.0020.0020.0000.0000.0000.000
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