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: Z6M4N

Calculation Name: 1B35-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1B35

Chain ID: C

ChEMBL ID:

UniProt ID: P13418

Base Structure: X-ray

Registration Date: 2023-09-20

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

DOI:


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 282
LigandCharge
Software ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)
Total energy (hartree)
FMO2-HF: Electronic energy -3424960.589188
FMO2-HF: Nuclear repulsion 3311542.447406
FMO2-HF: Total energy -113418.141782
FMO2-MP2: Total energy -113743.332209


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(C:1:SER)


Summations of interaction energy for fragment #1(C:1:SER)
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.
-3.2230.6060.061-1.977-1.9120.008
Interaction energy analysis for fragmet #1(C:1:SER)
Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE
Single fragment Multi fragments
Fragment list
Charge [e] FCHARGE : 0 / q_Mulliken : 0.045 / q_NPA : 0.019
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].
3C3PRO00.0070.0113.167-3.3700.4340.062-1.973-1.8930.008
4C4THR00.0210.0105.156-0.043-0.018-0.001-0.004-0.0190.000
5C5VAL0-0.003-0.0118.779-0.005-0.0050.0000.0000.0000.000
6C6GLN00.0170.00010.1870.0260.0260.0000.0000.0000.000
7C7GLY00.0010.01613.8000.0080.0080.0000.0000.0000.000
8C8LYS10.9740.98415.7970.1530.1530.0000.0000.0000.000
9C9ILE00.0340.02518.848-0.005-0.0050.0000.0000.0000.000
10C10GLY0-0.086-0.04321.1860.0070.0070.0000.0000.0000.000
11C11GLU-1-0.874-0.92423.676-0.085-0.0850.0000.0000.0000.000
12C12CYS0-0.043-0.03926.6490.0030.0030.0000.0000.0000.000
13C13LYS10.9600.99528.6440.0530.0530.0000.0000.0000.000
14C14LEU00.0440.01428.2890.0010.0010.0000.0000.0000.000
15C15ARG10.9080.94431.9550.0500.0500.0000.0000.0000.000
16C16GLY00.0320.02733.8010.0000.0000.0000.0000.0000.000
17C17GLN00.042-0.00436.2920.0020.0020.0000.0000.0000.000
18C18GLY0-0.049-0.02736.686-0.002-0.0020.0000.0000.0000.000
19C19ARG10.9580.98036.2320.0430.0430.0000.0000.0000.000
20C20MET00.0300.03840.6370.0010.0010.0000.0000.0000.000
21C21ALA00.0000.00542.8300.0010.0010.0000.0000.0000.000
22C22ASN0-0.077-0.04242.767-0.001-0.0010.0000.0000.0000.000
23C23PHE00.0550.03244.6990.0010.0010.0000.0000.0000.000
24C24ASP-1-0.887-0.92742.197-0.031-0.0310.0000.0000.0000.000
25C25GLY0-0.043-0.03338.611-0.001-0.0010.0000.0000.0000.000
26C26MET0-0.027-0.03232.285-0.002-0.0020.0000.0000.0000.000
27C27ASP-1-0.811-0.86436.392-0.027-0.0270.0000.0000.0000.000
28C28MET0-0.074-0.05230.352-0.001-0.0010.0000.0000.0000.000
29C29SER0-0.040-0.04133.6570.0000.0000.0000.0000.0000.000
30C30HIS0-0.0120.00729.5230.0000.0000.0000.0000.0000.000
31C31LYS10.8980.94633.2290.0210.0210.0000.0000.0000.000
32C32MET00.0270.00834.4790.0000.0000.0000.0000.0000.000
33C33ALA0-0.030-0.00136.9180.0020.0020.0000.0000.0000.000
34C34LEU00.0360.01433.180-0.001-0.0010.0000.0000.0000.000
35C35SER00.0210.02132.736-0.001-0.0010.0000.0000.0000.000
36C36SER0-0.016-0.01328.8180.0000.0000.0000.0000.0000.000
37C37THR00.040-0.01431.432-0.003-0.0030.0000.0000.0000.000
38C38ASN0-0.114-0.04333.7440.0000.0000.0000.0000.0000.000
39C39GLU-1-0.896-0.96537.281-0.021-0.0210.0000.0000.0000.000
40C40ILE0-0.047-0.00239.9670.0010.0010.0000.0000.0000.000
41C41GLU-1-0.913-0.95643.417-0.009-0.0090.0000.0000.0000.000
42C42THR0-0.030-0.01544.8780.0000.0000.0000.0000.0000.000
43C43ASN00.009-0.00647.782-0.001-0.0010.0000.0000.0000.000
44C44GLU-1-0.900-0.95750.507-0.010-0.0100.0000.0000.0000.000
45C45GLY0-0.009-0.01054.2540.0010.0010.0000.0000.0000.000
46C46LEU0-0.040-0.00650.4110.0010.0010.0000.0000.0000.000
47C47ALA0-0.007-0.00754.9440.0010.0010.0000.0000.0000.000
48C48GLY0-0.019-0.00458.0900.0000.0000.0000.0000.0000.000
49C49THR0-0.056-0.02459.1890.0000.0000.0000.0000.0000.000
50C50SER00.0280.00856.9340.0000.0000.0000.0000.0000.000
51C51LEU0-0.027-0.01556.308-0.001-0.0010.0000.0000.0000.000
52C52ASP-1-0.813-0.90353.917-0.014-0.0140.0000.0000.0000.000
53C53VAL0-0.040-0.03855.8760.0000.0000.0000.0000.0000.000
54C54MET0-0.025-0.01251.6180.0000.0000.0000.0000.0000.000
55C55ASP-1-0.804-0.89155.948-0.016-0.0160.0000.0000.0000.000
56C56LEU00.0610.01456.7780.0010.0010.0000.0000.0000.000
57C57SER0-0.018-0.00259.3980.0010.0010.0000.0000.0000.000
58C58ARG10.8450.93659.4790.0130.0130.0000.0000.0000.000
59C59VAL0-0.0030.00960.2820.0010.0010.0000.0000.0000.000
60C60LEU0-0.027-0.02962.3580.0010.0010.0000.0000.0000.000
61C61SER0-0.049-0.02265.1970.0000.0000.0000.0000.0000.000
62C62ILE00.0220.02465.2000.0000.0000.0000.0000.0000.000
63C63PRO0-0.0150.00868.8480.0000.0000.0000.0000.0000.000
64C64ASN0-0.029-0.03069.7290.0000.0000.0000.0000.0000.000
65C65TYR00.0380.01773.6310.0000.0000.0000.0000.0000.000
66C66TRP0-0.030-0.02674.5480.0000.0000.0000.0000.0000.000
67C67ASP-1-0.884-0.95777.779-0.007-0.0070.0000.0000.0000.000
68C68ARG10.8990.96281.4730.0060.0060.0000.0000.0000.000
69C69PHE00.0060.01385.0410.0000.0000.0000.0000.0000.000
70C70THR00.0140.00688.3530.0000.0000.0000.0000.0000.000
71C71TRP0-0.0110.00391.9840.0000.0000.0000.0000.0000.000
72C72LYS10.9950.98594.2110.0060.0060.0000.0000.0000.000
73C73THR00.0190.00597.8940.0000.0000.0000.0000.0000.000
74C74SER0-0.033-0.022100.9650.0000.0000.0000.0000.0000.000
75C75ASP-1-0.871-0.91496.642-0.006-0.0060.0000.0000.0000.000
76C76VAL00.0310.01099.4330.0000.0000.0000.0000.0000.000
77C77ILE00.0170.01398.8900.0000.0000.0000.0000.0000.000
78C78ASN0-0.023-0.03095.9880.0000.0000.0000.0000.0000.000
79C79THR0-0.0120.00694.7350.0000.0000.0000.0000.0000.000
80C80VAL0-0.010-0.01589.5110.0000.0000.0000.0000.0000.000
81C81LEU0-0.032-0.01890.5440.0000.0000.0000.0000.0000.000
82C82TRP0-0.032-0.02880.5240.0000.0000.0000.0000.0000.000
83C83ASP-1-0.724-0.84284.308-0.009-0.0090.0000.0000.0000.000
84C84ASN0-0.035-0.02178.1710.0000.0000.0000.0000.0000.000
85C85TYR00.0550.02076.8690.0000.0000.0000.0000.0000.000
86C86VAL0-0.008-0.00174.1070.0000.0000.0000.0000.0000.000
87C87SER00.0230.00371.4440.0000.0000.0000.0000.0000.000
88C88PRO00.0980.04367.4150.0010.0010.0000.0000.0000.000
89C89PHE0-0.052-0.01567.2800.0000.0000.0000.0000.0000.000
90C90LYS10.8380.93770.1470.0110.0110.0000.0000.0000.000
91C91VAL00.0270.00369.2000.0000.0000.0000.0000.0000.000
92C92LYS10.9030.97072.5340.0080.0080.0000.0000.0000.000
93C93PRO00.0800.03575.7470.0000.0000.0000.0000.0000.000
94C94TYR00.0200.01977.0710.0000.0000.0000.0000.0000.000
95C95SER00.004-0.00878.6400.0000.0000.0000.0000.0000.000
96C96ALA00.0400.01982.1750.0000.0000.0000.0000.0000.000
97C97THR0-0.0120.00584.6420.0000.0000.0000.0000.0000.000
98C98ILE0-0.026-0.00178.5700.0000.0000.0000.0000.0000.000
99C99THR00.006-0.01479.1040.0000.0000.0000.0000.0000.000
100C100ASP-1-0.806-0.86775.486-0.007-0.0070.0000.0000.0000.000
101C101ARG10.8240.89873.7730.0060.0060.0000.0000.0000.000
102C102PHE0-0.017-0.02872.1170.0000.0000.0000.0000.0000.000
103C103ARG10.8780.94973.1710.0070.0070.0000.0000.0000.000
104C104CYS0-0.056-0.04369.3870.0000.0000.0000.0000.0000.000
105C105THR00.0770.05070.5370.0000.0000.0000.0000.0000.000
106C106HIS00.1010.03865.0460.0000.0000.0000.0000.0000.000
107C107MET0-0.0170.01565.685-0.001-0.0010.0000.0000.0000.000
108C108GLY00.0080.01666.518-0.001-0.0010.0000.0000.0000.000
109C109LYS10.9410.96261.9850.0100.0100.0000.0000.0000.000
110C110VAL00.0260.02260.8940.0000.0000.0000.0000.0000.000
111C111ALA00.0410.01862.337-0.001-0.0010.0000.0000.0000.000
112C112ASN0-0.062-0.03863.9620.0000.0000.0000.0000.0000.000
113C113ALA0-0.016-0.01059.2800.0000.0000.0000.0000.0000.000
114C114PHE00.0290.02156.836-0.001-0.0010.0000.0000.0000.000
115C115THR0-0.035-0.01659.1240.0000.0000.0000.0000.0000.000
116C116TYR0-0.048-0.03659.1000.0000.0000.0000.0000.0000.000
117C117TRP00.010-0.00362.3940.0000.0000.0000.0000.0000.000
118C118ARG10.9260.96262.7820.0170.0170.0000.0000.0000.000
119C119GLY00.0500.03865.6290.0000.0000.0000.0000.0000.000
120C120SER0-0.061-0.04467.5720.0000.0000.0000.0000.0000.000
121C121MET0-0.030-0.01669.4100.0000.0000.0000.0000.0000.000
122C122VAL00.0010.00772.1890.0000.0000.0000.0000.0000.000
123C123TYR0-0.028-0.02374.5780.0000.0000.0000.0000.0000.000
124C124THR00.0170.00277.2590.0000.0000.0000.0000.0000.000
125C125PHE0-0.035-0.01379.9060.0000.0000.0000.0000.0000.000
126C126LYS10.8830.92279.1300.0070.0070.0000.0000.0000.000
127C127PHE0-0.006-0.02085.1600.0000.0000.0000.0000.0000.000
128C128VAL00.0230.01787.7970.0000.0000.0000.0000.0000.000
129C129LYS10.8640.94790.1870.0050.0050.0000.0000.0000.000
130C130THR00.0300.04193.6670.0000.0000.0000.0000.0000.000
131C131GLN0-0.042-0.04194.8260.0000.0000.0000.0000.0000.000
132C132TYR0-0.027-0.02097.5450.0000.0000.0000.0000.0000.000
133C133HIS00.0510.03097.1130.0000.0000.0000.0000.0000.000
134C134SER0-0.013-0.02898.2950.0000.0000.0000.0000.0000.000
135C135GLY00.0440.03397.5840.0000.0000.0000.0000.0000.000
136C136ARG10.9020.96395.2360.0060.0060.0000.0000.0000.000
137C137LEU00.0240.02590.4570.0000.0000.0000.0000.0000.000
138C138ARG10.8470.92390.9390.0070.0070.0000.0000.0000.000
139C139ILE00.0250.02384.7110.0000.0000.0000.0000.0000.000
140C140SER0-0.020-0.02384.9420.0000.0000.0000.0000.0000.000
141C141PHE00.0140.01976.6180.0000.0000.0000.0000.0000.000
142C142ILE0-0.009-0.01582.0780.0000.0000.0000.0000.0000.000
143C143PRO0-0.031-0.02478.2000.0000.0000.0000.0000.0000.000
144C144TYR0-0.058-0.05873.5950.0000.0000.0000.0000.0000.000
145C145TYR00.0040.01179.7230.0000.0000.0000.0000.0000.000
146C146TYR0-0.037-0.06076.5340.0000.0000.0000.0000.0000.000
147C147ASN00.0680.01982.5810.0000.0000.0000.0000.0000.000
148C148THR00.033-0.01185.7790.0000.0000.0000.0000.0000.000
149C149THR0-0.0210.01586.1330.0000.0000.0000.0000.0000.000
150C150ILE0-0.015-0.00680.8420.0000.0000.0000.0000.0000.000
151C151SER0-0.051-0.01583.7250.0000.0000.0000.0000.0000.000
152C152THR00.0240.00885.7830.0000.0000.0000.0000.0000.000
153C153GLY00.0110.01788.5700.0000.0000.0000.0000.0000.000
154C154THR00.0150.01190.3220.0000.0000.0000.0000.0000.000
155C155PRO0-0.025-0.00587.6870.0000.0000.0000.0000.0000.000
156C156ASP-1-0.842-0.91589.769-0.009-0.0090.0000.0000.0000.000
157C157VAL00.0610.01190.4780.0000.0000.0000.0000.0000.000
158C158SER0-0.023-0.01991.1110.0000.0000.0000.0000.0000.000
159C159ARG10.9130.96287.3950.0100.0100.0000.0000.0000.000
160C160THR0-0.0350.00085.8440.0000.0000.0000.0000.0000.000
161C161GLN0-0.013-0.00381.8420.0000.0000.0000.0000.0000.000
162C162LYS10.9060.93185.3170.0090.0090.0000.0000.0000.000
163C163ILE00.0130.03384.4170.0000.0000.0000.0000.0000.000
164C164VAL0-0.010-0.01287.8150.0000.0000.0000.0000.0000.000
165C165VAL0-0.0040.00488.1550.0000.0000.0000.0000.0000.000
166C166ASP-1-0.883-0.95491.451-0.006-0.0060.0000.0000.0000.000
167C167LEU0-0.0180.00189.9800.0000.0000.0000.0000.0000.000
168C168ARG10.9340.95994.0930.0060.0060.0000.0000.0000.000
169C169THR00.0490.01193.3130.0000.0000.0000.0000.0000.000
170C170SER0-0.019-0.00789.5830.0000.0000.0000.0000.0000.000
171C171THR00.0230.00188.2640.0000.0000.0000.0000.0000.000
172C172ALA00.0130.02183.6780.0000.0000.0000.0000.0000.000
173C173VAL0-0.0060.00884.1910.0000.0000.0000.0000.0000.000
174C174SER0-0.028-0.01578.9030.0000.0000.0000.0000.0000.000
175C175PHE00.0150.01178.9790.0000.0000.0000.0000.0000.000
176C176THR00.0390.02272.8180.0000.0000.0000.0000.0000.000
177C177VAL0-0.036-0.01475.3000.0000.0000.0000.0000.0000.000
178C178PRO00.0200.00272.7110.0000.0000.0000.0000.0000.000
179C179TYR0-0.0040.00167.6990.0000.0000.0000.0000.0000.000
180C180ILE0-0.006-0.00671.4350.0000.0000.0000.0000.0000.000
181C181GLY00.0560.02371.3210.0000.0000.0000.0000.0000.000
182C182SER0-0.0140.00571.4010.0000.0000.0000.0000.0000.000
183C183ARG10.9340.97566.2120.0160.0160.0000.0000.0000.000
184C184PRO00.0170.00462.9700.0010.0010.0000.0000.0000.000
185C185TRP00.0280.01759.1440.0000.0000.0000.0000.0000.000
186C186LEU00.0040.02065.1690.0000.0000.0000.0000.0000.000
187C187TYR00.008-0.00163.813-0.001-0.0010.0000.0000.0000.000
188C188CYS0-0.0230.00764.6340.0010.0010.0000.0000.0000.000
189C189ILE0-0.008-0.02966.5880.0000.0000.0000.0000.0000.000
190C190ARG10.9090.97769.3480.0100.0100.0000.0000.0000.000
191C191PRO00.0570.00872.1940.0000.0000.0000.0000.0000.000
192C192GLU-1-0.910-0.96375.533-0.009-0.0090.0000.0000.0000.000
193C193SER0-0.067-0.01972.2250.0000.0000.0000.0000.0000.000
194C194SER00.0750.02674.3480.0000.0000.0000.0000.0000.000
195C195TRP0-0.0120.00169.2770.0000.0000.0000.0000.0000.000
196C196LEU0-0.020-0.01272.2440.0000.0000.0000.0000.0000.000
197C197SER0-0.0360.00275.4110.0000.0000.0000.0000.0000.000
198C198LYS10.9340.96777.1770.0120.0120.0000.0000.0000.000
199C199ASP-1-0.908-0.95379.818-0.011-0.0110.0000.0000.0000.000
200C200ASN0-0.049-0.02883.0140.0000.0000.0000.0000.0000.000
201C201THR00.0360.02483.2950.0000.0000.0000.0000.0000.000
202C202ASP-1-0.866-0.95581.076-0.010-0.0100.0000.0000.0000.000
203C203GLY00.015-0.00678.0040.0000.0000.0000.0000.0000.000
204C204ALA00.0060.00578.9070.0000.0000.0000.0000.0000.000
205C205LEU0-0.048-0.02174.3980.0000.0000.0000.0000.0000.000
206C206MET00.0220.00774.6770.0000.0000.0000.0000.0000.000
207C207TYR00.0290.02574.7930.0000.0000.0000.0000.0000.000
208C208ASN0-0.055-0.03370.545-0.001-0.0010.0000.0000.0000.000
209C209CYS0-0.078-0.03769.9970.0000.0000.0000.0000.0000.000
210C210VAL0-0.0040.01971.2420.0000.0000.0000.0000.0000.000
211C211SER00.0580.04473.3340.0000.0000.0000.0000.0000.000
212C212GLY00.0360.02875.1120.0000.0000.0000.0000.0000.000
213C213ILE0-0.046-0.00578.6150.0000.0000.0000.0000.0000.000
214C214VAL0-0.0060.00679.4650.0000.0000.0000.0000.0000.000
215C215ARG10.8370.89982.0540.0090.0090.0000.0000.0000.000
216C216VAL00.0040.01085.7840.0000.0000.0000.0000.0000.000
217C217GLU-1-0.884-0.96388.432-0.008-0.0080.0000.0000.0000.000
218C218VAL00.0070.02092.0670.0000.0000.0000.0000.0000.000
219C219LEU0-0.064-0.02195.3270.0000.0000.0000.0000.0000.000
220C220ASN0-0.004-0.02196.9910.0000.0000.0000.0000.0000.000
221C221GLN00.005-0.00998.9430.0000.0000.0000.0000.0000.000
222C222LEU0-0.0360.00096.7740.0000.0000.0000.0000.0000.000
223C223VAL00.0130.00399.7270.0000.0000.0000.0000.0000.000
224C224ALA0-0.008-0.021101.1250.0000.0000.0000.0000.0000.000
225C225ALA00.0090.021102.8610.0000.0000.0000.0000.0000.000
226C226GLN00.020-0.010104.7040.0000.0000.0000.0000.0000.000
227C227ASN0-0.0120.001105.5730.0000.0000.0000.0000.0000.000
228C228VAL0-0.0150.001100.3190.0000.0000.0000.0000.0000.000
229C229PHE00.0370.03096.6370.0000.0000.0000.0000.0000.000
230C230SER00.0270.00399.5420.0000.0000.0000.0000.0000.000
231C231GLU-1-0.958-0.99396.073-0.005-0.0050.0000.0000.0000.000
232C232ILE0-0.029-0.01091.5870.0000.0000.0000.0000.0000.000
233C233ASP-1-0.876-0.93288.622-0.006-0.0060.0000.0000.0000.000
234C234VAL0-0.040-0.02786.1620.0000.0000.0000.0000.0000.000
235C235ILE00.0230.01281.7820.0000.0000.0000.0000.0000.000
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239C239ASN0-0.023-0.00770.2450.0000.0000.0000.0000.0000.000
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246C246PHE0-0.001-0.03559.9530.0000.0000.0000.0000.0000.000
247C247ALA00.0060.00057.428-0.001-0.0010.0000.0000.0000.000
248C248GLY00.0110.01056.061-0.001-0.0010.0000.0000.0000.000
249C249PRO0-0.0070.01053.7010.0010.0010.0000.0000.0000.000
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253C253ARG10.8710.94861.2120.0140.0140.0000.0000.0000.000
254C254TYR0-0.029-0.01064.4170.0000.0000.0000.0000.0000.000
255C255VAL00.0320.00562.2400.0000.0000.0000.0000.0000.000
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258C258ALA00.0110.00068.1630.0000.0000.0000.0000.0000.000
259C259GLY00.0070.01870.0980.0000.0000.0000.0000.0000.000
260C260ASP-1-0.839-0.90173.023-0.005-0.0050.0000.0000.0000.000
261C261PHE0-0.054-0.02874.2420.0000.0000.0000.0000.0000.000
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265C265ASP-1-0.824-0.94779.331-0.005-0.0050.0000.0000.0000.000
266C266THR00.0470.05179.9150.0000.0000.0000.0000.0000.000
267C267ARG11.0060.99581.1560.0030.0030.0000.0000.0000.000
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281C281GLU-1-0.945-0.97882.165-0.001-0.0010.0000.0000.0000.000
282C282ASP-1-0.962-0.97077.228-0.001-0.0010.0000.0000.0000.000