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

tag_button

FMODB ID: J2Z39

Calculation Name: 4M6H-B-Xray540

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4M6H

Chain ID: B

ChEMBL ID:

UniProt ID: I6Y4D2

Base Structure: X-ray

Registration Date: 2025-07-10

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 OptHSide
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 297
LigandResidueName
LigandFragmentNumber 0
LigandCharge
Software ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)
Total energy (hartree)
FMO2-HF: Electronic energy -1509483.010966
FMO2-HF: Nuclear repulsion 1449686.350534
FMO2-HF: Total energy -59796.660432
FMO2-MP2: Total energy -59970.476729


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(B:23:ASN)


Summations of interaction energy for fragment #1(B:23:ASN)
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.
-1.7182.232-0.015-2.177-1.7570.008
Interaction energy analysis for fragmet #1(B:23:ASN)
Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE
Single fragment Multi fragments
Fragment list
Charge [e] FCHARGE : 0 / q_Mulliken : 0.187 / q_NPA : 0.098
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].
4B24ILE0-0.0470.1083.538-0.1620.4010.016-0.207-0.3720.001
5B25ALA00.127-0.1033.409-1.5961.775-0.028-1.957-1.3840.007
6B25ALA0-0.0710.1234.5440.0450.090-0.001-0.009-0.0350.000
7B26GLY0-0.058-0.1245.396-0.209-0.238-0.002-0.0040.0340.000
8B27MET00.1140.0117.6060.5090.5090.0000.0000.0000.000
9B27MET0-0.0980.1226.542-0.231-0.2310.0000.0000.0000.000
10B28VAL00.031-0.1259.1650.0660.0660.0000.0000.0000.000
11B28VAL0-0.0990.10512.5600.0210.0210.0000.0000.0000.000
12B29VAL00.077-0.11612.6520.0110.0110.0000.0000.0000.000
13B29VAL0-0.0850.10711.750-0.004-0.0040.0000.0000.0000.000
14B30PHE00.161-0.07214.4320.0230.0230.0000.0000.0000.000
15B30PHE0-0.1090.08618.6980.0090.0090.0000.0000.0000.000
16B31ILE00.105-0.09918.2210.0000.0000.0000.0000.0000.000
17B31ILE0-0.1130.07916.964-0.001-0.0010.0000.0000.0000.000
18B32ASP00.080-0.11320.0100.0130.0130.0000.0000.0000.000
19B32ASP-1-0.891-0.75923.456-0.250-0.2500.0000.0000.0000.000
20B33PRO0-0.056-0.13823.6250.0110.0110.0000.0000.0000.000
21B34GLY00.0130.02025.9090.0120.0120.0000.0000.0000.000
22B72THR00.1010.05731.449-0.005-0.0050.0000.0000.0000.000
23B72THR0-0.0380.04932.6600.0010.0010.0000.0000.0000.000
24B73PHE00.115-0.06729.813-0.009-0.0090.0000.0000.0000.000
25B73PHE0-0.0140.12226.9650.0000.0000.0000.0000.0000.000
26B74THR00.076-0.08226.784-0.008-0.0080.0000.0000.0000.000
27B74THR0-0.0230.10927.0120.0020.0020.0000.0000.0000.000
28B75TRP00.128-0.05125.591-0.025-0.0250.0000.0000.0000.000
29B75TRP0-0.0560.10626.497-0.004-0.0040.0000.0000.0000.000
30B76GLU00.052-0.14125.636-0.023-0.0230.0000.0000.0000.000
31B76GLU-1-0.959-0.84427.638-0.151-0.1510.0000.0000.0000.000
32B77THR0-0.043-0.12623.978-0.010-0.0100.0000.0000.0000.000
33B77THR0-0.0370.08422.4780.0040.0040.0000.0000.0000.000
34B78GLY00.035-0.08621.873-0.025-0.0250.0000.0000.0000.000
35B79LEU00.054-0.02421.044-0.047-0.0470.0000.0000.0000.000
36B79LEU0-0.0770.11423.4310.0000.0000.0000.0000.0000.000
37B80ARG00.074-0.09520.928-0.024-0.0240.0000.0000.0000.000
38B80ARG10.8381.05821.4030.1680.1680.0000.0000.0000.000
39B81LEU00.082-0.10617.753-0.009-0.0090.0000.0000.0000.000
40B81LEU0-0.1140.10015.8530.0030.0030.0000.0000.0000.000
41B82ARG00.161-0.07816.399-0.069-0.0690.0000.0000.0000.000
42B82ARG10.8641.07517.9890.3470.3470.0000.0000.0000.000
43B83ALA00.045-0.11116.115-0.075-0.0750.0000.0000.0000.000
44B83ALA0-0.0820.10218.9260.0110.0110.0000.0000.0000.000
45B84ALA00.088-0.09615.420-0.020-0.0200.0000.0000.0000.000
46B84ALA0-0.0850.09415.1680.0090.0090.0000.0000.0000.000
47B85LEU00.033-0.11612.001-0.018-0.0180.0000.0000.0000.000
48B85LEU0-0.0660.09111.343-0.012-0.0120.0000.0000.0000.000
49B86ASN00.178-0.03611.101-0.186-0.1860.0000.0000.0000.000
50B86ASN0-0.1320.06114.697-0.024-0.0240.0000.0000.0000.000
51B87ALA00.062-0.10912.044-0.080-0.0800.0000.0000.0000.000
52B87ALA0-0.0820.10713.2950.0230.0230.0000.0000.0000.000
53B88LEU0-0.040-0.1378.8160.1110.1110.0000.0000.0000.000
54B88LEU0-0.0910.0907.785-0.007-0.0070.0000.0000.0000.000
55B89GLY00.027-0.0967.048-0.439-0.4390.0000.0000.0000.000
56B90VAL00.049-0.0048.796-0.273-0.2730.0000.0000.0000.000
57B90VAL0-0.0830.0937.8180.0240.0240.0000.0000.0000.000
58B91ARG00.073-0.1059.6270.2150.2150.0000.0000.0000.000
59B91ARG10.8201.03611.3291.0221.0220.0000.0000.0000.000
60B92THR0-0.004-0.06812.810-0.047-0.0470.0000.0000.0000.000
61B92THR0-0.0220.07713.9050.0450.0450.0000.0000.0000.000
62B93ALA00.086-0.10515.8350.0240.0240.0000.0000.0000.000
63B93ALA0-0.0560.11519.3540.0030.0030.0000.0000.0000.000
64B94LEU0-0.004-0.12719.503-0.025-0.0250.0000.0000.0000.000
65B94LEU0-0.0860.08921.1500.0020.0020.0000.0000.0000.000
66B95SER0-0.134-0.17422.3350.0120.0120.0000.0000.0000.000
67B95SER00.0830.06024.7340.0020.0020.0000.0000.0000.000
68B112MET00.1660.01125.4190.0050.0050.0000.0000.0000.000
69B112MET0-0.0780.11523.7790.0010.0010.0000.0000.0000.000
70B113ALA00.062-0.11521.904-0.028-0.0280.0000.0000.0000.000
71B113ALA0-0.0640.11722.0040.0030.0030.0000.0000.0000.000
72B114ASN00.150-0.07221.360-0.041-0.0410.0000.0000.0000.000
73B114ASN0-0.1090.06724.103-0.013-0.0130.0000.0000.0000.000
74B115ALA00.068-0.11022.247-0.015-0.0150.0000.0000.0000.000
75B115ALA0-0.0750.10924.3250.0050.0050.0000.0000.0000.000
76B116LEU00.063-0.11419.9490.0050.0050.0000.0000.0000.000
77B116LEU0-0.0960.10817.8050.0020.0020.0000.0000.0000.000
78B117ARG0-0.029-0.11817.794-0.050-0.0500.0000.0000.0000.000
79B117ARG10.8651.06517.6210.3610.3610.0000.0000.0000.000
80B118PRO00.003-0.10415.531-0.063-0.0630.0000.0000.0000.000
81B119ASN00.0900.01011.8820.1100.1100.0000.0000.0000.000
82B119ASN0-0.0400.09710.712-0.113-0.1130.0000.0000.0000.000
83B120ALA00.135-0.09113.4070.0440.0440.0000.0000.0000.000
84B120ALA0-0.0850.10113.446-0.012-0.0120.0000.0000.0000.000
85B121ILE00.044-0.10215.112-0.039-0.0390.0000.0000.0000.000
86B121ILE0-0.0710.09218.6230.0060.0060.0000.0000.0000.000
87B122VAL00.119-0.07218.4680.0220.0220.0000.0000.0000.000
88B122VAL0-0.1020.10017.291-0.004-0.0040.0000.0000.0000.000
89B123SER0-0.013-0.10619.621-0.011-0.0110.0000.0000.0000.000
90B123SER0-0.0330.04724.361-0.001-0.0010.0000.0000.0000.000
91B124LEU00.026-0.09923.2480.0060.0060.0000.0000.0000.000
92B124LEU0-0.0900.07820.7190.0010.0010.0000.0000.0000.000
93B125HIS00.070-0.10524.6000.0010.0010.0000.0000.0000.000
94B125HIS0-0.0230.12726.5810.0100.0100.0000.0000.0000.000
95B126ALA00.124-0.09827.746-0.005-0.0050.0000.0000.0000.000
96B126ALA0-0.0950.07529.8730.0010.0010.0000.0000.0000.000
97B127ASP00.120-0.08030.4810.0000.0000.0000.0000.0000.000
98B127ASP-1-0.882-0.75532.106-0.101-0.1010.0000.0000.0000.000
99B128GLY0-0.050-0.13833.3720.0020.0020.0000.0000.0000.000
100B129GLY00.0320.03036.7390.0040.0040.0000.0000.0000.000
101B130PRO00.035-0.00638.4970.0020.0020.0000.0000.0000.000
102B131ALA00.1700.03039.194-0.003-0.0030.0000.0000.0000.000
103B131ALA0-0.0480.12641.5930.0010.0010.0000.0000.0000.000
104B132SER0-0.009-0.08539.5970.0000.0000.0000.0000.0000.000
105B132SER0-0.0160.07141.343-0.001-0.0010.0000.0000.0000.000
106B133GLY0-0.083-0.12937.1470.0020.0020.0000.0000.0000.000
107B134ARG00.110-0.00434.063-0.004-0.0040.0000.0000.0000.000
108B134ARG10.8131.06231.6900.0610.0610.0000.0000.0000.000
109B135GLY00.026-0.09829.8680.0040.0040.0000.0000.0000.000
110B136PHE00.0580.02726.083-0.001-0.0010.0000.0000.0000.000
111B136PHE0-0.0960.08423.580-0.004-0.0040.0000.0000.0000.000
112B137HIS00.061-0.09526.7510.0120.0120.0000.0000.0000.000
113B137HIS0-0.0620.09928.416-0.003-0.0030.0000.0000.0000.000
114B138VAL00.068-0.13523.149-0.006-0.0060.0000.0000.0000.000
115B138VAL0-0.1210.10021.213-0.003-0.0030.0000.0000.0000.000
116B139ASN00.077-0.08324.5390.0110.0110.0000.0000.0000.000
117B139ASN0-0.0620.07726.6930.0130.0130.0000.0000.0000.000
118B140TYR00.054-0.08324.204-0.024-0.0240.0000.0000.0000.000
119B140TYR0-0.0470.09523.4310.0020.0020.0000.0000.0000.000
120B141SER00.133-0.07225.2400.0170.0170.0000.0000.0000.000
121B141SER0-0.0550.05326.0000.0030.0030.0000.0000.0000.000
122B142ALA00.028-0.09426.738-0.008-0.0080.0000.0000.0000.000
123B142ALA0-0.0970.09828.0670.0020.0020.0000.0000.0000.000
124B143PRO0-0.015-0.11329.3390.0060.0060.0000.0000.0000.000
125B144PRO0-0.0200.01125.980-0.004-0.0040.0000.0000.0000.000
126B145LEU00.1090.00027.7290.0110.0110.0000.0000.0000.000
127B145LEU0-0.0580.12828.9000.0000.0000.0000.0000.0000.000
128B146ASN00.013-0.09725.8750.0070.0070.0000.0000.0000.000
129B146ASN0-0.0720.06023.902-0.015-0.0150.0000.0000.0000.000
130B147ALA00.208-0.07223.1860.0020.0020.0000.0000.0000.000
131B147ALA0-0.0550.11722.5320.0010.0010.0000.0000.0000.000
132B148ILE00.024-0.13119.9050.0070.0070.0000.0000.0000.000
133B148ILE0-0.0690.13717.991-0.001-0.0010.0000.0000.0000.000
134B149GLN00.069-0.11620.468-0.021-0.0210.0000.0000.0000.000
135B149GLN0-0.0670.09024.0320.0180.0180.0000.0000.0000.000
136B150ALA00.094-0.11723.1090.0030.0030.0000.0000.0000.000
137B150ALA0-0.0740.11923.8310.0030.0030.0000.0000.0000.000
138B151GLY0-0.041-0.10419.9890.0210.0210.0000.0000.0000.000
139B152PRO0-0.012-0.01315.6320.0040.0040.0000.0000.0000.000
140B153SER00.0580.02217.110-0.031-0.0310.0000.0000.0000.000
141B153SER00.0450.10520.505-0.012-0.0120.0000.0000.0000.000
142B154VAL00.109-0.06819.510-0.005-0.0050.0000.0000.0000.000
143B154VAL0-0.0830.10521.3620.0050.0050.0000.0000.0000.000
144B155GLN00.078-0.09216.8370.0290.0290.0000.0000.0000.000
145B155GLN0-0.1080.09014.2430.0320.0320.0000.0000.0000.000
146B156PHE00.086-0.12115.7290.0170.0170.0000.0000.0000.000
147B156PHE0-0.1070.10314.926-0.018-0.0180.0000.0000.0000.000
148B157ALA00.103-0.09616.740-0.006-0.0060.0000.0000.0000.000
149B157ALA0-0.0550.10821.3610.0050.0050.0000.0000.0000.000
150B158ARG00.083-0.08619.7930.0110.0110.0000.0000.0000.000
151B158ARG10.8771.06219.3030.1200.1200.0000.0000.0000.000
152B159ILE00.092-0.07915.1190.0460.0460.0000.0000.0000.000
153B159ILE0-0.0750.10512.929-0.001-0.0010.0000.0000.0000.000
154B160MET00.113-0.09116.4910.0200.0200.0000.0000.0000.000
155B160MET0-0.1160.11116.3260.0050.0050.0000.0000.0000.000
156B161ARG00.164-0.08517.6500.0110.0110.0000.0000.0000.000
157B161ARG10.6490.95421.4760.0900.0900.0000.0000.0000.000
158B162ASP00.057-0.13318.7610.0130.0130.0000.0000.0000.000
159B162ASP-1-0.921-0.77617.811-0.080-0.0800.0000.0000.0000.000
160B163GLN00.057-0.10716.2480.0400.0400.0000.0000.0000.000
161B163GLN0-0.0410.11314.1600.0010.0010.0000.0000.0000.000
162B164LEU00.070-0.09817.5900.0120.0120.0000.0000.0000.000
163B164LEU0-0.0700.11219.7420.0010.0010.0000.0000.0000.000
164B165GLN00.134-0.06620.6600.0090.0090.0000.0000.0000.000
165B165GLN0-0.0590.08822.136-0.004-0.0040.0000.0000.0000.000
166B166ALA00.035-0.12519.0070.0130.0130.0000.0000.0000.000
167B166ALA0-0.0740.11618.3090.0010.0010.0000.0000.0000.000
168B167SER0-0.110-0.15220.3860.0220.0220.0000.0000.0000.000
169B167SER0-0.0470.06718.807-0.009-0.0090.0000.0000.0000.000
170B168GLY0-0.039-0.10720.9460.0000.0000.0000.0000.0000.000
171B169ILE00.008-0.03823.9270.0080.0080.0000.0000.0000.000
172B169ILE0-0.0830.11823.186-0.002-0.0020.0000.0000.0000.000
173B170PRO00.005-0.10625.7160.0010.0010.0000.0000.0000.000
174B171LYS00.1230.02627.582-0.011-0.0110.0000.0000.0000.000
175B171LYS10.7660.99925.9010.0510.0510.0000.0000.0000.000
176B172ALA00.080-0.11328.3320.0090.0090.0000.0000.0000.000
177B172ALA0-0.1130.09930.520-0.001-0.0010.0000.0000.0000.000
178B173ASN00.019-0.07031.1790.0020.0020.0000.0000.0000.000
179B173ASN0-0.0490.06834.540-0.004-0.0040.0000.0000.0000.000
180B174TYR00.007-0.09234.3900.0050.0050.0000.0000.0000.000
181B174TYR0-0.1300.01033.2010.0010.0010.0000.0000.0000.000
182B175ILE00.065-0.12134.0480.0030.0030.0000.0000.0000.000
183B175ILE0-0.0590.12032.0370.0000.0000.0000.0000.0000.000
184B176GLY00.009-0.09131.005-0.003-0.0030.0000.0000.0000.000
185B177GLN00.1060.00130.1670.0070.0070.0000.0000.0000.000
186B177GLN0-0.0800.11831.060-0.001-0.0010.0000.0000.0000.000
187B178ASP00.081-0.11328.477-0.008-0.0080.0000.0000.0000.000
188B178ASP-1-0.946-0.80827.433-0.046-0.0460.0000.0000.0000.000
189B179GLY00.059-0.09226.219-0.004-0.0040.0000.0000.0000.000
190B180LEU00.034-0.00525.578-0.018-0.0180.0000.0000.0000.000
191B180LEU0-0.0550.10622.750-0.001-0.0010.0000.0000.0000.000
192B181TYR00.103-0.09926.6150.0140.0140.0000.0000.0000.000
193B181TYR0-0.0710.12029.0470.0010.0010.0000.0000.0000.000
194B182GLY0-0.009-0.09628.056-0.013-0.0130.0000.0000.0000.000
195B183ARG00.0410.00628.9650.0130.0130.0000.0000.0000.000
196B183ARG10.7210.94829.7200.1260.1260.0000.0000.0000.000
197B184SER00.105-0.08330.454-0.014-0.0140.0000.0000.0000.000
198B184SER0-0.0120.10033.6180.0040.0040.0000.0000.0000.000
199B185ASP00.005-0.09132.983-0.002-0.0020.0000.0000.0000.000
200B185ASP-1-0.790-0.75133.760-0.119-0.1190.0000.0000.0000.000
201B186LEU00.074-0.08830.9060.0060.0060.0000.0000.0000.000
202B186LEU0-0.0880.10829.447-0.004-0.0040.0000.0000.0000.000
203B187ALA00.154-0.09830.750-0.009-0.0090.0000.0000.0000.000
204B187ALA0-0.0470.12532.8750.0010.0010.0000.0000.0000.000
205B188GLY0-0.035-0.11928.404-0.006-0.0060.0000.0000.0000.000
206B189LEU00.066-0.00625.937-0.022-0.0220.0000.0000.0000.000
207B189LEU0-0.0830.10224.7280.0020.0020.0000.0000.0000.000
208B190ASN00.111-0.08126.587-0.014-0.0140.0000.0000.0000.000
209B190ASN0-0.1440.05230.851-0.002-0.0020.0000.0000.0000.000
210B191LEU00.077-0.09328.6970.0020.0020.0000.0000.0000.000
211B191LEU0-0.0810.10329.1110.0010.0010.0000.0000.0000.000
212B192ALA00.047-0.10724.083-0.001-0.0010.0000.0000.0000.000
213B192ALA0-0.0460.12623.041-0.004-0.0040.0000.0000.0000.000
214B193GLN00.041-0.12123.1120.0160.0160.0000.0000.0000.000
215B193GLN0-0.0630.09723.190-0.013-0.0130.0000.0000.0000.000
216B194TYR00.037-0.09419.0630.0030.0030.0000.0000.0000.000
217B194TYR0-0.0420.11117.661-0.005-0.0050.0000.0000.0000.000
218B195PRO00.034-0.09714.9870.0450.0450.0000.0000.0000.000
219B196SER00.0470.02118.073-0.049-0.0490.0000.0000.0000.000
220B196SER0-0.0180.06521.2010.0060.0060.0000.0000.0000.000
221B197ILE00.010-0.08920.4390.0280.0280.0000.0000.0000.000
222B197ILE0-0.0800.10118.3460.0050.0050.0000.0000.0000.000
223B198LEU00.149-0.09021.728-0.024-0.0240.0000.0000.0000.000
224B198LEU0-0.1150.11025.3680.0000.0000.0000.0000.0000.000
225B199VAL00.042-0.11722.8750.0220.0220.0000.0000.0000.000
226B199VAL0-0.0530.09820.739-0.002-0.0020.0000.0000.0000.000
227B200GLU00.077-0.11524.116-0.010-0.0100.0000.0000.0000.000
228B200GLU-1-0.934-0.80428.439-0.146-0.1460.0000.0000.0000.000
229B201LEU00.064-0.11225.6570.0080.0080.0000.0000.0000.000
230B201LEU0-0.0920.09222.698-0.001-0.0010.0000.0000.0000.000
231B202GLY00.015-0.11226.4890.0080.0080.0000.0000.0000.000
232B203ASN00.1480.01030.010-0.008-0.0080.0000.0000.0000.000
233B203ASN0-0.1630.07334.292-0.003-0.0030.0000.0000.0000.000
234B204MET00.151-0.09033.7160.0050.0050.0000.0000.0000.000
235B204MET0-0.1100.08733.050-0.002-0.0020.0000.0000.0000.000
236B205LYS00.012-0.11835.1980.0030.0030.0000.0000.0000.000
237B205LYS10.8741.08438.5900.0790.0790.0000.0000.0000.000
238B206ASN00.114-0.10936.4110.0060.0060.0000.0000.0000.000
239B206ASN0-0.1110.09435.4290.0000.0000.0000.0000.0000.000
240B207PRO0-0.012-0.09436.402-0.003-0.0030.0000.0000.0000.000
241B208ALA00.1620.05435.313-0.001-0.0010.0000.0000.0000.000
242B208ALA0-0.1240.06934.5700.0010.0010.0000.0000.0000.000
243B209ASP00.122-0.13131.7750.0000.0000.0000.0000.0000.000
244B209ASP-1-0.881-0.75931.813-0.084-0.0840.0000.0000.0000.000
245B210SER00.051-0.09331.945-0.009-0.0090.0000.0000.0000.000
246B210SER00.0120.11635.9890.0020.0020.0000.0000.0000.000
247B211ALA00.088-0.09033.966-0.006-0.0060.0000.0000.0000.000
248B211ALA0-0.0830.10834.5900.0020.0020.0000.0000.0000.000
249B212LEU00.015-0.12129.8570.0020.0020.0000.0000.0000.000
250B212LEU0-0.0950.08428.267-0.001-0.0010.0000.0000.0000.000
251B213MET00.064-0.11729.663-0.006-0.0060.0000.0000.0000.000
252B213MET0-0.1140.09429.3610.0000.0000.0000.0000.0000.000
253B214GLU00.080-0.13330.723-0.012-0.0120.0000.0000.0000.000
254B214GLU-1-0.990-0.81434.856-0.076-0.0760.0000.0000.0000.000
255B215SER00.002-0.10631.6850.0010.0010.0000.0000.0000.000
256B215SER0-0.0430.09430.861-0.001-0.0010.0000.0000.0000.000
257B216ALA00.129-0.08428.833-0.010-0.0100.0000.0000.0000.000
258B216ALA0-0.0830.10528.8530.0000.0000.0000.0000.0000.000
259B217GLU0-0.013-0.16726.884-0.017-0.0170.0000.0000.0000.000
260B217GLU-1-0.863-0.78027.910-0.077-0.0770.0000.0000.0000.000
261B218GLY00.020-0.08926.004-0.003-0.0030.0000.0000.0000.000
262B219ARG00.1480.00525.652-0.007-0.0070.0000.0000.0000.000
263B219ARG10.7321.01725.9380.1210.1210.0000.0000.0000.000
264B220GLN00.069-0.10022.669-0.026-0.0260.0000.0000.0000.000
265B220GLN0-0.0860.10319.9120.0070.0070.0000.0000.0000.000
266B221LYS0-0.015-0.11821.274-0.020-0.0200.0000.0000.0000.000
267B221LYS10.9151.08222.8300.0680.0680.0000.0000.0000.000
268B222TYR00.066-0.09921.245-0.004-0.0040.0000.0000.0000.000
269B222TYR0-0.0690.09823.281-0.001-0.0010.0000.0000.0000.000
270B223ALA00.115-0.08919.844-0.018-0.0180.0000.0000.0000.000
271B223ALA0-0.0430.11819.5870.0000.0000.0000.0000.0000.000
272B224ASN00.108-0.06317.001-0.051-0.0510.0000.0000.0000.000
273B224ASN0-0.1430.04217.875-0.016-0.0160.0000.0000.0000.000
274B225ALA00.098-0.10116.234-0.020-0.0200.0000.0000.0000.000
275B225ALA0-0.0580.11419.7260.0060.0060.0000.0000.0000.000
276B226LEU00.082-0.10016.680-0.007-0.0070.0000.0000.0000.000
277B226LEU0-0.0720.09517.778-0.004-0.0040.0000.0000.0000.000
278B227VAL00.041-0.13413.786-0.056-0.0560.0000.0000.0000.000
279B227VAL0-0.0550.12012.060-0.002-0.0020.0000.0000.0000.000
280B228ARG00.040-0.08612.030-0.119-0.1190.0000.0000.0000.000
281B228ARG10.8491.05713.7090.1200.1200.0000.0000.0000.000
282B229GLY00.049-0.08312.235-0.007-0.0070.0000.0000.0000.000
283B230VAL00.040-0.00412.540-0.009-0.0090.0000.0000.0000.000
284B230VAL0-0.0950.08911.203-0.005-0.0050.0000.0000.0000.000
285B231ALA00.095-0.1208.489-0.211-0.2110.0000.0000.0000.000
286B231ALA0-0.0650.1177.9990.0240.0240.0000.0000.0000.000
287B232GLY0-0.015-0.1057.810-0.145-0.1450.0000.0000.0000.000
288B233PHE00.1030.0259.7240.0110.0110.0000.0000.0000.000
289B233PHE0-0.0840.08912.3740.0060.0060.0000.0000.0000.000
290B234LEU00.029-0.1108.1320.1550.1550.0000.0000.0000.000
291B234LEU0-0.0460.0877.305-0.024-0.0240.0000.0000.0000.000
292B235ALA00.178-0.0685.291-0.697-0.6970.0000.0000.0000.000
293B235ALA0-0.0780.1095.8770.1410.1410.0000.0000.0000.000
294B236THR0-0.110-0.1366.1880.0760.0760.0000.0000.0000.000
295B236THR0-0.0590.04210.4090.0570.0570.0000.0000.0000.000
296B237GLN0-0.103-0.1116.5560.0460.0460.0000.0000.0000.000
297B237GLN0-0.0190.0008.9250.0470.0470.0000.0000.0000.000