FMO DATABASE

FMODB ID: VK9M1

Calculation Name: 2R39-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

PDB ID: 2R39

Chain ID: A

ChEMBL ID:

UniProt ID: Q87KC5

Base Structure: X-ray

Registration Date: 2025-07-09

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	212
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-864494.030467
FMO2-HF: Nuclear repulsion	820952.545548
FMO2-HF: Total energy	-43541.48492
FMO2-MP2: Total energy	-43669.47765

3D Structure

Snapshot

Ligand structure

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/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:377:VAL)

Summations of interaction energy for fragment #1(A:377: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.
0.087	1.455	-0.007	-0.653	-0.708	0.004

Interaction energy analysis for fragmet #1(A:377:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.103 / q_NPA : 0.020

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 ES EX CT+mix DI(MP2)

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].
4	A	378	ASP	-1	-1.005	-0.827	4.501	3.173	3.586	0.000	-0.134	-0.279	0.000
5	A	379	PRO	0	0.001	-0.085	3.815	-2.514	-1.559	-0.007	-0.519	-0.429	0.004
6	A	380	ALA	0	0.081	-0.008	6.482	0.105	0.105	0.000	0.000	0.000	0.000
7	A	380	ALA	0	-0.003	0.128	9.873	0.069	0.069	0.000	0.000	0.000	0.000
8	A	381	GLY	0	-0.071	-0.137	7.452	0.226	0.226	0.000	0.000	0.000	0.000
9	A	382	MET	0	0.144	0.001	9.407	-0.116	-0.116	0.000	0.000	0.000	0.000
10	A	382	MET	0	-0.090	0.135	13.125	-0.018	-0.018	0.000	0.000	0.000	0.000
11	A	383	SER	0	-0.065	-0.088	12.438	0.136	0.136	0.000	0.000	0.000	0.000
12	A	383	SER	0	-0.031	0.060	13.801	-0.003	-0.003	0.000	0.000	0.000	0.000
13	A	384	VAL	0	0.063	-0.122	14.961	-0.062	-0.062	0.000	0.000	0.000	0.000
14	A	384	VAL	0	-0.041	0.124	17.339	0.003	0.003	0.000	0.000	0.000	0.000
15	A	385	ILE	0	0.065	-0.096	18.647	0.043	0.043	0.000	0.000	0.000	0.000
16	A	385	ILE	0	-0.056	0.101	20.037	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	386	ARG	0	0.154	-0.071	21.713	-0.023	-0.023	0.000	0.000	0.000	0.000
18	A	386	ARG	1	0.757	1.039	24.588	-0.092	-0.092	0.000	0.000	0.000	0.000
19	A	387	ASP	0	0.019	-0.148	24.899	0.013	0.013	0.000	0.000	0.000	0.000
20	A	387	ASP	-1	-0.910	-0.760	27.223	0.019	0.019	0.000	0.000	0.000	0.000
21	A	388	ARG	0	0.169	-0.070	27.749	0.008	0.008	0.000	0.000	0.000	0.000
22	A	388	ARG	1	0.838	1.062	28.980	-0.077	-0.077	0.000	0.000	0.000	0.000
23	A	389	ASN	0	0.089	-0.079	29.908	0.006	0.006	0.000	0.000	0.000	0.000
24	A	389	ASN	0	-0.143	0.055	33.007	0.002	0.002	0.000	0.000	0.000	0.000
25	A	390	GLN	0	0.094	-0.097	32.758	-0.009	-0.009	0.000	0.000	0.000	0.000
26	A	390	GLN	0	-0.150	0.091	29.028	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	391	LEU	0	0.106	-0.099	33.608	0.004	0.004	0.000	0.000	0.000	0.000
28	A	391	LEU	0	-0.080	0.100	35.824	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	392	PHE	0	-0.040	-0.110	35.599	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	392	PHE	0	-0.110	0.056	34.501	0.001	0.001	0.000	0.000	0.000	0.000
31	A	393	ARG	0	0.081	-0.118	37.055	0.003	0.003	0.000	0.000	0.000	0.000
32	A	393	ARG	1	0.858	1.045	36.949	0.003	0.003	0.000	0.000	0.000	0.000
33	A	394	VAL	0	0.268	-0.129	38.660	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	394	VAL	0	-0.243	0.059	40.725	0.001	0.001	0.000	0.000	0.000	0.000
35	A	395	ASN	0	0.290	0.266	38.103	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	395	ASN	0	-0.046	-0.047	36.306	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	396	SER	0	-0.118	-0.159	38.721	0.000	0.000	0.000	0.000	0.000	0.000
38	A	396	SER	0	-0.024	0.079	37.672	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	397	ALA	0	0.028	-0.191	39.171	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	397	ALA	0	-0.148	0.118	38.624	0.001	0.001	0.000	0.000	0.000	0.000
41	A	398	GLY	0	-0.021	-0.061	40.605	0.001	0.001	0.000	0.000	0.000	0.000
42	A	399	GLU	0	0.106	-0.039	37.594	0.004	0.004	0.000	0.000	0.000	0.000
43	A	399	GLU	-1	-0.804	-0.666	36.312	0.018	0.018	0.000	0.000	0.000	0.000
44	A	400	VAL	0	0.066	-0.059	37.171	-0.006	-0.006	0.000	0.000	0.000	0.000
45	A	400	VAL	0	-0.095	0.059	35.615	0.002	0.002	0.000	0.000	0.000	0.000
46	A	401	GLU	0	0.196	-0.099	33.756	0.004	0.004	0.000	0.000	0.000	0.000
47	A	401	GLU	-1	-0.953	-0.790	32.831	0.004	0.004	0.000	0.000	0.000	0.000
48	A	402	ASN	0	0.036	-0.136	30.172	0.003	0.003	0.000	0.000	0.000	0.000
49	A	402	ASN	0	-0.088	0.065	29.248	0.014	0.014	0.000	0.000	0.000	0.000
50	A	403	THR	0	-0.031	-0.071	28.850	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	403	THR	0	-0.064	0.033	29.058	0.001	0.001	0.000	0.000	0.000	0.000
52	A	404	TYR	0	0.070	-0.100	24.481	0.015	0.015	0.000	0.000	0.000	0.000
53	A	404	TYR	0	-0.054	0.072	23.439	0.003	0.003	0.000	0.000	0.000	0.000
54	A	405	THR	0	0.049	-0.067	22.806	-0.015	-0.015	0.000	0.000	0.000	0.000
55	A	405	THR	0	-0.047	0.079	21.366	-0.006	-0.006	0.000	0.000	0.000	0.000
56	A	406	LEU	0	0.020	-0.117	19.018	0.036	0.036	0.000	0.000	0.000	0.000
57	A	406	LEU	0	-0.010	0.121	18.399	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	407	LYS	0	0.154	-0.059	16.592	-0.034	-0.034	0.000	0.000	0.000	0.000
59	A	407	LYS	1	0.811	1.044	14.906	0.109	0.109	0.000	0.000	0.000	0.000
60	A	408	VAL	0	0.027	-0.107	13.905	0.067	0.067	0.000	0.000	0.000	0.000
61	A	408	VAL	0	-0.014	0.120	13.773	0.005	0.005	0.000	0.000	0.000	0.000
62	A	409	ILE	0	0.040	-0.083	11.576	0.033	0.033	0.000	0.000	0.000	0.000
63	A	409	ILE	0	-0.120	0.071	9.677	0.022	0.022	0.000	0.000	0.000	0.000
64	A	410	ASN	0	0.216	-0.079	10.763	-0.032	-0.032	0.000	0.000	0.000	0.000
65	A	410	ASN	0	-0.122	0.122	11.091	-0.266	-0.266	0.000	0.000	0.000	0.000
66	A	411	LYS	0	0.001	-0.123	6.630	0.369	0.369	0.000	0.000	0.000	0.000
67	A	411	LYS	1	0.822	1.054	5.161	0.879	0.879	0.000	0.000	0.000	0.000
68	A	412	THR	0	0.036	-0.062	6.985	-0.919	-0.919	0.000	0.000	0.000	0.000
69	A	412	THR	0	-0.049	0.033	7.806	0.114	0.114	0.000	0.000	0.000	0.000
70	A	413	GLN	0	0.076	-0.086	9.043	0.186	0.186	0.000	0.000	0.000	0.000
71	A	413	GLN	0	-0.106	0.072	10.141	-0.164	-0.164	0.000	0.000	0.000	0.000
72	A	414	GLN	0	0.058	-0.121	11.992	0.161	0.161	0.000	0.000	0.000	0.000
73	A	414	GLN	0	-0.048	0.099	13.753	0.009	0.009	0.000	0.000	0.000	0.000
74	A	415	VAL	0	0.111	-0.071	13.768	-0.135	-0.135	0.000	0.000	0.000	0.000
75	A	415	VAL	0	-0.034	0.110	18.069	0.007	0.007	0.000	0.000	0.000	0.000
76	A	416	GLN	0	0.001	-0.109	14.308	0.008	0.008	0.000	0.000	0.000	0.000
77	A	416	GLN	0	-0.080	0.096	12.215	0.100	0.100	0.000	0.000	0.000	0.000
78	A	417	GLU	0	0.124	-0.105	15.738	0.026	0.026	0.000	0.000	0.000	0.000
79	A	417	GLU	-1	-1.029	-0.871	19.107	-0.240	-0.240	0.000	0.000	0.000	0.000
80	A	418	TYR	0	0.003	-0.102	16.465	-0.014	-0.014	0.000	0.000	0.000	0.000
81	A	418	TYR	0	-0.085	0.075	11.580	0.009	0.009	0.000	0.000	0.000	0.000
82	A	419	ASN	0	0.100	-0.098	17.366	0.003	0.003	0.000	0.000	0.000	0.000
83	A	419	ASN	0	-0.046	0.111	19.917	-0.017	-0.017	0.000	0.000	0.000	0.000
84	A	420	LEU	0	0.044	-0.083	18.460	0.006	0.006	0.000	0.000	0.000	0.000
85	A	420	LEU	0	-0.117	0.066	17.626	0.000	0.000	0.000	0.000	0.000	0.000
86	A	421	ASP	0	0.104	-0.081	20.305	-0.016	-0.016	0.000	0.000	0.000	0.000
87	A	421	ASP	-1	-0.991	-0.862	21.197	0.011	0.011	0.000	0.000	0.000	0.000
88	A	422	VAL	0	0.086	-0.094	21.382	0.016	0.016	0.000	0.000	0.000	0.000
89	A	422	VAL	0	-0.058	0.091	23.740	0.000	0.000	0.000	0.000	0.000	0.000
90	A	423	LYS	0	-0.009	-0.096	23.251	-0.015	-0.015	0.000	0.000	0.000	0.000
91	A	423	LYS	1	0.881	1.074	21.449	-0.225	-0.225	0.000	0.000	0.000	0.000
92	A	424	GLY	0	0.040	-0.125	24.750	0.015	0.015	0.000	0.000	0.000	0.000
93	A	425	LEU	0	0.041	-0.011	27.302	0.005	0.005	0.000	0.000	0.000	0.000
94	A	425	LEU	0	-0.048	0.114	28.629	0.000	0.000	0.000	0.000	0.000	0.000
95	A	426	ASN	0	0.046	-0.066	30.321	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	426	ASN	0	-0.111	0.049	32.739	0.006	0.006	0.000	0.000	0.000	0.000
97	A	427	ASP	0	0.068	-0.115	33.349	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	427	ASP	-1	-0.915	-0.831	36.109	0.042	0.042	0.000	0.000	0.000	0.000
99	A	428	VAL	0	0.029	-0.094	31.170	0.005	0.005	0.000	0.000	0.000	0.000
100	A	428	VAL	0	-0.076	0.057	29.357	0.003	0.003	0.000	0.000	0.000	0.000
101	A	429	SER	0	0.001	-0.106	32.633	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	429	SER	0	-0.075	0.013	33.901	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	430	TRP	0	0.128	-0.101	28.708	0.010	0.010	0.000	0.000	0.000	0.000
104	A	430	TRP	0	-0.098	0.095	22.330	0.012	0.012	0.000	0.000	0.000	0.000
105	A	431	TYR	0	-0.023	-0.153	29.234	-0.008	-0.008	0.000	0.000	0.000	0.000
106	A	431	TYR	0	-0.142	0.117	30.923	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	432	GLY	0	0.107	-0.084	27.193	0.002	0.002	0.000	0.000	0.000	0.000
108	A	433	LYS	0	0.014	-0.036	24.002	0.006	0.006	0.000	0.000	0.000	0.000
109	A	433	LYS	1	0.912	1.094	23.216	0.161	0.161	0.000	0.000	0.000	0.000
110	A	434	GLN	0	0.125	-0.086	23.810	0.010	0.010	0.000	0.000	0.000	0.000
111	A	434	GLN	0	-0.066	0.123	24.849	-0.007	-0.007	0.000	0.000	0.000	0.000
112	A	435	THR	0	0.056	-0.089	21.826	0.004	0.004	0.000	0.000	0.000	0.000
113	A	435	THR	0	-0.015	0.098	22.044	0.010	0.010	0.000	0.000	0.000	0.000
114	A	436	ILE	0	-0.078	-0.117	20.484	0.016	0.016	0.000	0.000	0.000	0.000
115	A	436	ILE	0	-0.063	0.064	17.582	0.003	0.003	0.000	0.000	0.000	0.000
116	A	437	GLN	0	0.114	-0.086	19.466	-0.014	-0.014	0.000	0.000	0.000	0.000
117	A	437	GLN	0	-0.068	0.103	20.783	-0.006	-0.006	0.000	0.000	0.000	0.000
118	A	438	VAL	0	0.083	-0.077	16.192	0.055	0.055	0.000	0.000	0.000	0.000
119	A	438	VAL	0	-0.122	0.077	14.979	0.000	0.000	0.000	0.000	0.000	0.000
120	A	439	GLU	0	0.126	-0.094	16.139	-0.085	-0.085	0.000	0.000	0.000	0.000
121	A	439	GLU	-1	-0.958	-0.843	17.749	-0.533	-0.533	0.000	0.000	0.000	0.000
122	A	440	PRO	0	-0.015	-0.098	12.998	-0.065	-0.065	0.000	0.000	0.000	0.000
123	A	441	GLY	0	-0.014	-0.003	11.584	0.086	0.086	0.000	0.000	0.000	0.000
124	A	442	GLU	0	0.075	-0.047	12.564	0.083	0.083	0.000	0.000	0.000	0.000
125	A	442	GLU	-1	-0.944	-0.791	16.073	-0.454	-0.454	0.000	0.000	0.000	0.000
126	A	443	VAL	0	0.046	-0.120	14.348	-0.068	-0.068	0.000	0.000	0.000	0.000
127	A	443	VAL	0	-0.121	0.077	13.827	0.018	0.018	0.000	0.000	0.000	0.000
128	A	444	LEU	0	0.030	-0.133	15.959	0.036	0.036	0.000	0.000	0.000	0.000
129	A	444	LEU	0	-0.029	0.141	17.913	0.017	0.017	0.000	0.000	0.000	0.000
130	A	445	ASN	0	0.131	-0.074	18.046	0.019	0.019	0.000	0.000	0.000	0.000
131	A	445	ASN	0	-0.142	0.058	20.891	0.008	0.008	0.000	0.000	0.000	0.000
132	A	446	LEU	0	-0.034	-0.148	20.733	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	446	LEU	0	-0.066	0.114	19.480	0.002	0.002	0.000	0.000	0.000	0.000
134	A	447	PRO	0	0.028	-0.096	22.448	0.023	0.023	0.000	0.000	0.000	0.000
135	A	448	MET	0	0.085	0.000	25.528	-0.015	-0.015	0.000	0.000	0.000	0.000
136	A	448	MET	0	-0.101	0.100	23.976	0.002	0.002	0.000	0.000	0.000	0.000
137	A	449	SER	0	-0.023	-0.081	26.864	0.011	0.011	0.000	0.000	0.000	0.000
138	A	449	SER	0	-0.052	0.040	30.503	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	450	LEU	0	0.070	-0.122	29.093	-0.010	-0.010	0.000	0.000	0.000	0.000
140	A	450	LEU	0	-0.083	0.103	25.940	0.003	0.003	0.000	0.000	0.000	0.000
141	A	451	GLY	0	0.034	-0.081	29.980	0.002	0.002	0.000	0.000	0.000	0.000
142	A	452	ALA	0	0.122	0.039	33.376	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	452	ALA	0	-0.037	0.102	33.219	0.002	0.002	0.000	0.000	0.000	0.000
144	A	453	ASP	0	0.128	-0.130	35.069	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	453	ASP	-1	-0.920	-0.773	38.752	0.041	0.041	0.000	0.000	0.000	0.000
146	A	454	PRO	0	-0.077	-0.155	38.182	0.007	0.007	0.000	0.000	0.000	0.000
147	A	455	ASP	0	0.126	-0.009	39.381	0.008	0.008	0.000	0.000	0.000	0.000
148	A	455	ASP	-1	-0.990	-0.829	42.582	0.043	0.043	0.000	0.000	0.000	0.000
149	A	456	LYS	0	0.011	-0.099	38.675	0.002	0.002	0.000	0.000	0.000	0.000
150	A	456	LYS	1	0.861	1.060	38.069	-0.047	-0.047	0.000	0.000	0.000	0.000
151	A	457	LEU	0	0.030	-0.110	35.746	0.006	0.006	0.000	0.000	0.000	0.000
152	A	457	LEU	0	-0.126	0.070	33.869	0.000	0.000	0.000	0.000	0.000	0.000
153	A	458	ASN	0	0.135	-0.043	35.410	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	458	ASN	0	-0.115	0.057	33.916	-0.006	-0.006	0.000	0.000	0.000	0.000
155	A	459	SER	0	0.040	-0.081	35.779	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	459	SER	0	-0.024	0.056	34.592	0.001	0.001	0.000	0.000	0.000	0.000
157	A	460	ALA	0	0.079	-0.104	35.594	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	460	ALA	0	-0.087	0.112	36.685	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	461	ILE	0	0.028	-0.103	32.214	-0.008	-0.008	0.000	0.000	0.000	0.000
160	A	461	ILE	0	-0.059	0.095	30.188	0.001	0.001	0.000	0.000	0.000	0.000
161	A	462	THR	0	-0.010	-0.098	30.297	0.008	0.008	0.000	0.000	0.000	0.000
162	A	462	THR	0	0.017	0.111	29.039	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	463	THR	0	0.030	-0.083	26.331	-0.008	-0.008	0.000	0.000	0.000	0.000
164	A	463	THR	0	-0.039	0.067	24.379	-0.005	-0.005	0.000	0.000	0.000	0.000
165	A	464	ILE	0	0.035	-0.079	24.642	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	464	ILE	0	-0.063	0.091	23.826	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	465	GLN	0	0.058	-0.181	20.475	0.023	0.023	0.000	0.000	0.000	0.000
168	A	465	GLN	0	-0.009	0.162	18.614	-0.026	-0.026	0.000	0.000	0.000	0.000
169	A	466	PHE	0	0.097	-0.056	19.588	-0.022	-0.022	0.000	0.000	0.000	0.000
170	A	466	PHE	0	-0.103	0.095	18.894	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	467	ILE	0	0.099	-0.111	16.866	0.058	0.058	0.000	0.000	0.000	0.000
172	A	467	ILE	0	-0.093	0.110	16.758	0.002	0.002	0.000	0.000	0.000	0.000
173	A	468	LEU	0	0.102	-0.106	14.684	-0.032	-0.032	0.000	0.000	0.000	0.000
174	A	468	LEU	0	-0.117	0.082	12.541	-0.009	-0.009	0.000	0.000	0.000	0.000
175	A	469	THR	0	0.065	-0.078	14.640	0.050	0.050	0.000	0.000	0.000	0.000
176	A	469	THR	0	-0.069	0.065	16.710	0.020	0.020	0.000	0.000	0.000	0.000
177	A	470	ASP	0	0.129	-0.085	13.005	0.003	0.003	0.000	0.000	0.000	0.000
178	A	470	ASP	-1	-0.884	-0.796	11.786	-0.812	-0.812	0.000	0.000	0.000	0.000
179	A	471	LYS	0	0.146	-0.048	13.688	-0.011	-0.011	0.000	0.000	0.000	0.000
180	A	471	LYS	1	0.877	1.046	17.846	0.189	0.189	0.000	0.000	0.000	0.000
181	A	472	SER	0	-0.005	-0.087	15.374	0.058	0.058	0.000	0.000	0.000	0.000
182	A	472	SER	0	-0.029	0.071	14.382	-0.037	-0.037	0.000	0.000	0.000	0.000
183	A	473	ASN	0	-0.011	-0.074	10.556	0.017	0.017	0.000	0.000	0.000	0.000
184	A	473	ASN	0	-0.132	0.018	9.572	-0.185	-0.185	0.000	0.000	0.000	0.000
185	A	474	GLU	0	0.112	-0.092	10.633	-0.014	-0.014	0.000	0.000	0.000	0.000
186	A	474	GLU	-1	-1.065	-0.885	12.613	-0.011	-0.011	0.000	0.000	0.000	0.000
187	A	475	PHE	0	0.075	-0.089	10.152	0.170	0.170	0.000	0.000	0.000	0.000
188	A	475	PHE	0	-0.095	0.072	7.480	-0.238	-0.238	0.000	0.000	0.000	0.000
189	A	476	THR	0	-0.024	-0.101	11.306	-0.131	-0.131	0.000	0.000	0.000	0.000
190	A	476	THR	0	-0.058	0.025	14.194	0.016	0.016	0.000	0.000	0.000	0.000
191	A	477	ILE	0	0.109	-0.079	11.424	0.169	0.169	0.000	0.000	0.000	0.000
192	A	477	ILE	0	-0.093	0.084	9.571	-0.022	-0.022	0.000	0.000	0.000	0.000
193	A	478	GLU	0	0.054	-0.097	12.245	-0.134	-0.134	0.000	0.000	0.000	0.000
194	A	478	GLU	-1	-0.924	-0.783	14.266	0.527	0.527	0.000	0.000	0.000	0.000
195	A	479	VAL	0	0.052	-0.116	14.367	0.120	0.120	0.000	0.000	0.000	0.000
196	A	479	VAL	0	-0.101	0.098	14.024	-0.010	-0.010	0.000	0.000	0.000	0.000
197	A	480	GLU	0	0.149	-0.114	16.403	-0.066	-0.066	0.000	0.000	0.000	0.000
198	A	480	GLU	-1	-0.962	-0.790	19.407	0.345	0.345	0.000	0.000	0.000	0.000
199	A	481	SER	0	-0.028	-0.079	19.689	0.007	0.007	0.000	0.000	0.000	0.000
200	A	481	SER	0	-0.009	0.065	21.410	-0.012	-0.012	0.000	0.000	0.000	0.000
201	A	482	ARG	0	0.076	-0.122	22.556	0.014	0.014	0.000	0.000	0.000	0.000
202	A	482	ARG	1	0.745	0.992	23.657	-0.242	-0.242	0.000	0.000	0.000	0.000
203	A	483	PHE	0	0.154	-0.048	26.366	-0.010	-0.010	0.000	0.000	0.000	0.000
204	A	483	PHE	0	-0.080	0.109	28.750	0.002	0.002	0.000	0.000	0.000	0.000
205	A	484	ILE	0	0.042	-0.099	29.349	0.007	0.007	0.000	0.000	0.000	0.000
206	A	484	ILE	0	-0.137	0.070	29.430	0.001	0.001	0.000	0.000	0.000	0.000
207	A	485	LYS	0	0.151	-0.079	32.397	-0.009	-0.009	0.000	0.000	0.000	0.000
208	A	485	LYS	1	0.797	1.051	36.328	-0.072	-0.072	0.000	0.000	0.000	0.000
209	A	486	LYS	0	0.119	-0.079	36.049	0.005	0.005	0.000	0.000	0.000	0.000
210	A	486	LYS	1	0.870	1.070	39.368	-0.040	-0.040	0.000	0.000	0.000	0.000
211	A	487	LEU	0	-0.073	-0.121	38.708	0.004	0.004	0.000	0.000	0.000	0.000
212	A	487	LEU	0	0.053	0.030	41.832	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:377:VAL)