FMO DATABASE

FMODB ID: 6GJLZ

Calculation Name: 1V1H-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1V1H

Chain ID: A

ChEMBL ID:

UniProt ID: P03275

Base Structure: X-ray

Registration Date: 2025-07-11

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	188
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-505855.755261
FMO2-HF: Nuclear repulsion	468399.7541
FMO2-HF: Total energy	-37456.001161
FMO2-MP2: Total energy	-37566.117116

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:319:VAL)

Summations of interaction energy for fragment #1(A:319: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.
-0.175	2.925	0.01	-1.541	-1.571	0.009

Interaction energy analysis for fragmet #1(A:319:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.142 / q_NPA : 0.022

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	320	SER	0	-0.070	0.058	4.346	0.006	0.287	0.000	-0.140	-0.141	0.000
5	A	321	ILE	0	0.048	-0.094	3.766	-1.905	0.497	-0.017	-1.331	-1.055	0.008
6	A	321	ILE	0	-0.064	0.119	4.402	0.066	0.145	-0.001	-0.010	-0.068	0.000
7	A	322	LYS	0	0.162	-0.074	6.432	0.318	0.318	0.000	0.000	0.000	0.000
8	A	322	LYS	1	0.769	1.010	10.431	0.731	0.731	0.000	0.000	0.000	0.000
9	A	323	LYS	0	0.115	-0.114	10.122	0.061	0.061	0.000	0.000	0.000	0.000
10	A	323	LYS	1	0.855	1.076	8.703	1.432	1.432	0.000	0.000	0.000	0.000
11	A	324	SER	0	0.051	-0.055	12.009	0.092	0.092	0.000	0.000	0.000	0.000
12	A	324	SER	0	-0.053	0.075	14.912	-0.013	-0.013	0.000	0.000	0.000	0.000
13	A	325	SER	0	-0.081	-0.116	13.594	0.123	0.123	0.000	0.000	0.000	0.000
14	A	325	SER	0	-0.057	0.080	13.417	0.018	0.018	0.000	0.000	0.000	0.000
15	A	326	GLY	0	0.088	-0.075	13.855	-0.052	-0.052	0.000	0.000	0.000	0.000
16	A	327	LEU	0	0.085	0.028	10.189	0.157	0.157	0.000	0.000	0.000	0.000
17	A	327	LEU	0	-0.039	0.114	8.623	-0.089	-0.089	0.000	0.000	0.000	0.000
18	A	328	ASN	0	0.078	-0.073	10.381	0.008	0.008	0.000	0.000	0.000	0.000
19	A	328	ASN	0	-0.046	0.082	11.423	-0.085	-0.085	0.000	0.000	0.000	0.000
20	A	329	PHE	0	0.092	-0.097	8.270	-0.235	-0.235	0.000	0.000	0.000	0.000
21	A	329	PHE	0	-0.125	0.072	3.405	0.193	0.444	0.003	-0.070	-0.185	0.000
22	A	330	ASP	0	0.115	-0.107	9.196	0.166	0.166	0.000	0.000	0.000	0.000
23	A	330	ASP	-1	-0.943	-0.807	12.647	-0.599	-0.599	0.000	0.000	0.000	0.000
24	A	331	ASN	0	0.130	-0.045	11.585	-0.013	-0.013	0.000	0.000	0.000	0.000
25	A	331	ASN	0	-0.168	0.028	12.461	0.094	0.094	0.000	0.000	0.000	0.000
26	A	332	THR	0	0.010	-0.090	7.855	-0.147	-0.147	0.000	0.000	0.000	0.000
27	A	332	THR	0	-0.038	0.062	6.755	0.215	0.215	0.000	0.000	0.000	0.000
28	A	333	ALA	0	0.074	-0.127	6.536	-0.449	-0.449	0.000	0.000	0.000	0.000
29	A	333	ALA	0	-0.054	0.131	9.729	0.068	0.068	0.000	0.000	0.000	0.000
30	A	334	ILE	0	0.041	-0.099	6.860	0.145	0.145	0.000	0.000	0.000	0.000
31	A	334	ILE	0	-0.083	0.078	3.572	-0.290	-0.203	0.025	0.010	-0.122	0.001
32	A	335	ALA	0	0.096	-0.100	7.753	0.197	0.197	0.000	0.000	0.000	0.000
33	A	335	ALA	0	-0.023	0.148	12.131	0.040	0.040	0.000	0.000	0.000	0.000
34	A	336	ILE	0	0.062	-0.109	11.374	-0.184	-0.184	0.000	0.000	0.000	0.000
35	A	336	ILE	0	-0.052	0.108	13.486	0.015	0.015	0.000	0.000	0.000	0.000
36	A	337	ASN	0	0.102	-0.056	13.757	0.066	0.066	0.000	0.000	0.000	0.000
37	A	337	ASN	0	-0.167	0.029	14.399	0.029	0.029	0.000	0.000	0.000	0.000
38	A	338	ALA	0	0.075	-0.131	15.786	0.002	0.002	0.000	0.000	0.000	0.000
39	A	338	ALA	0	-0.046	0.145	18.907	0.006	0.006	0.000	0.000	0.000	0.000
40	A	339	GLY	0	-0.007	-0.102	19.199	0.021	0.021	0.000	0.000	0.000	0.000
41	A	340	LYS	0	0.065	0.001	22.150	0.009	0.009	0.000	0.000	0.000	0.000
42	A	340	LYS	1	0.881	1.051	26.359	0.275	0.275	0.000	0.000	0.000	0.000
43	A	341	GLY	0	0.038	-0.086	25.365	-0.007	-0.007	0.000	0.000	0.000	0.000
44	A	342	LEU	0	0.053	0.017	22.699	0.024	0.024	0.000	0.000	0.000	0.000
45	A	342	LEU	0	-0.047	0.091	20.698	-0.010	-0.010	0.000	0.000	0.000	0.000
46	A	343	GLU	0	0.037	-0.089	22.782	-0.006	-0.006	0.000	0.000	0.000	0.000
47	A	343	GLU	-1	-0.870	-0.810	24.675	-0.243	-0.243	0.000	0.000	0.000	0.000
48	A	344	PHE	0	0.102	-0.076	20.963	-0.010	-0.010	0.000	0.000	0.000	0.000
49	A	344	PHE	0	-0.116	0.070	16.742	-0.011	-0.011	0.000	0.000	0.000	0.000
50	A	345	ASP	0	0.117	-0.123	22.022	0.017	0.017	0.000	0.000	0.000	0.000
51	A	345	ASP	-1	-0.918	-0.814	24.717	-0.229	-0.229	0.000	0.000	0.000	0.000
52	A	346	THR	0	-0.003	-0.074	24.168	-0.010	-0.010	0.000	0.000	0.000	0.000
53	A	346	THR	0	-0.070	0.052	23.671	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	347	ASN	0	0.079	-0.061	25.600	0.012	0.012	0.000	0.000	0.000	0.000
55	A	347	ASN	0	-0.165	0.030	28.732	0.011	0.011	0.000	0.000	0.000	0.000
56	A	348	THR	0	0.058	-0.059	26.258	0.017	0.017	0.000	0.000	0.000	0.000
57	A	348	THR	0	-0.047	0.031	24.973	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	349	SER	0	0.064	-0.062	27.526	0.001	0.001	0.000	0.000	0.000	0.000
59	A	349	SER	0	-0.050	0.041	27.686	0.000	0.000	0.000	0.000	0.000	0.000
60	A	350	GLU	0	0.122	-0.043	23.932	0.018	0.018	0.000	0.000	0.000	0.000
61	A	350	GLU	-1	-1.048	-0.880	22.412	-0.179	-0.179	0.000	0.000	0.000	0.000
62	A	351	SER	0	-0.018	-0.095	23.247	-0.018	-0.018	0.000	0.000	0.000	0.000
63	A	351	SER	0	-0.014	0.089	23.901	0.003	0.003	0.000	0.000	0.000	0.000
64	A	352	PRO	0	-0.046	-0.113	23.182	0.022	0.022	0.000	0.000	0.000	0.000
65	A	353	ASP	0	0.105	0.002	20.301	-0.038	-0.038	0.000	0.000	0.000	0.000
66	A	353	ASP	-1	-0.993	-0.845	20.273	-0.194	-0.194	0.000	0.000	0.000	0.000
67	A	354	ILE	0	0.054	-0.111	18.611	-0.053	-0.053	0.000	0.000	0.000	0.000
68	A	354	ILE	0	-0.100	0.089	18.179	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	355	ASN	0	0.050	-0.095	19.005	0.034	0.034	0.000	0.000	0.000	0.000
70	A	355	ASN	0	-0.116	0.063	20.036	0.029	0.029	0.000	0.000	0.000	0.000
71	A	356	PRO	0	0.034	-0.070	19.109	-0.055	-0.055	0.000	0.000	0.000	0.000
72	A	357	ILE	0	0.127	0.027	19.533	0.017	0.017	0.000	0.000	0.000	0.000
73	A	357	ILE	0	-0.113	0.072	18.120	-0.014	-0.014	0.000	0.000	0.000	0.000
74	A	358	LYS	0	0.023	-0.126	20.595	0.009	0.009	0.000	0.000	0.000	0.000
75	A	358	LYS	1	0.797	1.048	24.581	0.247	0.247	0.000	0.000	0.000	0.000
76	A	359	THR	0	0.043	-0.066	24.081	-0.025	-0.025	0.000	0.000	0.000	0.000
77	A	359	THR	0	0.000	0.033	26.051	0.004	0.004	0.000	0.000	0.000	0.000
78	A	360	LYS	0	0.113	-0.068	26.392	0.010	0.010	0.000	0.000	0.000	0.000
79	A	360	LYS	1	0.733	1.018	26.732	0.253	0.253	0.000	0.000	0.000	0.000
80	A	361	ILE	0	-0.036	-0.153	28.416	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	361	ILE	0	-0.051	0.136	30.481	0.000	0.000	0.000	0.000	0.000	0.000
82	A	362	GLY	0	0.052	-0.097	32.062	0.003	0.003	0.000	0.000	0.000	0.000
83	A	363	SER	0	0.052	0.009	35.332	0.001	0.001	0.000	0.000	0.000	0.000
84	A	363	SER	0	-0.052	0.064	39.611	0.000	0.000	0.000	0.000	0.000	0.000
85	A	364	GLY	0	0.013	-0.080	38.466	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	365	ILE	0	0.061	0.021	35.770	0.007	0.007	0.000	0.000	0.000	0.000
87	A	365	ILE	0	-0.075	0.085	33.848	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	366	ASP	0	0.067	-0.079	36.126	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	366	ASP	-1	-0.901	-0.811	37.000	-0.133	-0.133	0.000	0.000	0.000	0.000
90	A	367	TYR	0	0.111	-0.131	33.673	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	367	TYR	0	-0.077	0.085	28.968	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	368	ASN	0	0.044	-0.031	34.721	0.008	0.008	0.000	0.000	0.000	0.000
93	A	368	ASN	0	-0.091	0.043	35.134	-0.008	-0.008	0.000	0.000	0.000	0.000
94	A	369	GLU	0	0.065	-0.114	35.124	-0.010	-0.010	0.000	0.000	0.000	0.000
95	A	369	GLU	-1	-0.866	-0.792	37.753	-0.118	-0.118	0.000	0.000	0.000	0.000
96	A	370	ASN	0	-0.007	-0.106	33.719	0.000	0.000	0.000	0.000	0.000	0.000
97	A	370	ASN	0	-0.157	0.029	33.541	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	371	GLY	0	0.043	-0.091	30.742	-0.010	-0.010	0.000	0.000	0.000	0.000
99	A	372	ALA	0	0.104	0.007	30.567	-0.018	-0.018	0.000	0.000	0.000	0.000
100	A	372	ALA	0	-0.060	0.108	33.041	0.002	0.002	0.000	0.000	0.000	0.000
101	A	373	MET	0	0.054	-0.094	32.210	0.009	0.009	0.000	0.000	0.000	0.000
102	A	373	MET	0	-0.081	0.123	29.490	-0.006	-0.006	0.000	0.000	0.000	0.000
103	A	374	ILE	0	-0.005	-0.109	33.563	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	374	ILE	0	-0.029	0.121	36.783	0.002	0.002	0.000	0.000	0.000	0.000
105	A	375	THR	0	0.070	-0.089	37.234	-0.006	-0.006	0.000	0.000	0.000	0.000
106	A	375	THR	0	-0.002	0.088	38.956	0.001	0.001	0.000	0.000	0.000	0.000
107	A	376	LYS	0	0.108	-0.087	39.685	0.005	0.005	0.000	0.000	0.000	0.000
108	A	376	LYS	1	0.725	1.002	39.860	0.122	0.122	0.000	0.000	0.000	0.000
109	A	377	LEU	0	-0.020	-0.148	41.667	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	377	LEU	0	-0.080	0.121	43.891	0.001	0.001	0.000	0.000	0.000	0.000
111	A	378	GLY	0	0.040	-0.089	45.361	0.001	0.001	0.000	0.000	0.000	0.000
112	A	379	ALA	0	0.095	-0.013	48.298	0.000	0.000	0.000	0.000	0.000	0.000
113	A	379	ALA	0	-0.079	0.104	52.723	0.001	0.001	0.000	0.000	0.000	0.000
114	A	380	GLY	0	-0.016	-0.108	51.946	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	381	LEU	0	0.076	0.009	48.684	0.002	0.002	0.000	0.000	0.000	0.000
116	A	381	LEU	0	-0.086	0.087	46.749	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	382	SER	0	-0.022	-0.072	48.590	0.000	0.000	0.000	0.000	0.000	0.000
118	A	382	SER	0	-0.015	0.066	50.306	0.002	0.002	0.000	0.000	0.000	0.000
119	A	383	PHE	0	0.096	-0.098	46.013	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	383	PHE	0	-0.072	0.087	41.733	0.000	0.000	0.000	0.000	0.000	0.000
121	A	384	ASP	0	0.105	-0.056	47.155	0.003	0.003	0.000	0.000	0.000	0.000
122	A	384	ASP	-1	-0.874	-0.796	47.688	-0.086	-0.086	0.000	0.000	0.000	0.000
123	A	385	ASN	0	0.075	-0.088	47.412	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	385	ASN	0	-0.114	0.055	49.701	0.001	0.001	0.000	0.000	0.000	0.000
125	A	386	SER	0	-0.037	-0.134	45.650	0.000	0.000	0.000	0.000	0.000	0.000
126	A	386	SER	0	-0.077	0.044	45.133	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	387	GLY	0	-0.012	-0.091	42.781	-0.004	-0.004	0.000	0.000	0.000	0.000
128	A	388	ALA	0	0.083	-0.014	42.707	-0.007	-0.007	0.000	0.000	0.000	0.000
129	A	388	ALA	0	-0.064	0.131	44.734	0.000	0.000	0.000	0.000	0.000	0.000
130	A	389	ILE	0	0.078	-0.123	44.620	0.004	0.004	0.000	0.000	0.000	0.000
131	A	389	ILE	0	-0.089	0.101	41.852	0.000	0.000	0.000	0.000	0.000	0.000
132	A	390	THR	0	0.035	-0.062	45.977	0.000	0.000	0.000	0.000	0.000	0.000
133	A	390	THR	0	-0.030	0.082	49.622	0.001	0.001	0.000	0.000	0.000	0.000
134	A	391	ILE	0	0.056	-0.101	49.748	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	391	ILE	0	-0.074	0.107	50.959	0.000	0.000	0.000	0.000	0.000	0.000
136	A	392	GLY	0	-0.059	-0.102	52.615	0.003	0.003	0.000	0.000	0.000	0.000
137	A	401	GLY	0	0.043	0.003	54.133	0.001	0.001	0.000	0.000	0.000	0.000
138	A	402	SER	0	0.036	-0.017	55.339	0.001	0.001	0.000	0.000	0.000	0.000
139	A	402	SER	0	-0.021	0.078	54.784	0.000	0.000	0.000	0.000	0.000	0.000
140	A	457	GLY	0	-0.047	-0.107	57.139	0.001	0.001	0.000	0.000	0.000	0.000
141	A	458	TYR	0	0.050	0.004	59.357	0.002	0.002	0.000	0.000	0.000	0.000
142	A	458	TYR	0	-0.070	0.096	56.005	0.001	0.001	0.000	0.000	0.000	0.000
143	A	459	ILE	0	0.098	-0.092	60.608	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	459	ILE	0	-0.114	0.097	64.243	0.000	0.000	0.000	0.000	0.000	0.000
145	A	460	PRO	0	0.004	-0.098	60.377	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	461	GLU	0	0.194	0.021	61.921	0.002	0.002	0.000	0.000	0.000	0.000
147	A	461	GLU	-1	-0.955	-0.799	62.637	-0.050	-0.050	0.000	0.000	0.000	0.000
148	A	462	ALA	0	-0.003	-0.126	64.022	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	462	ALA	0	-0.014	0.118	68.640	0.000	0.000	0.000	0.000	0.000	0.000
150	A	463	PRO	0	-0.026	-0.116	66.933	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	464	ARG	0	0.109	0.046	67.651	0.001	0.001	0.000	0.000	0.000	0.000
152	A	464	ARG	1	0.714	0.971	65.329	0.048	0.048	0.000	0.000	0.000	0.000
153	A	465	ASP	0	0.042	-0.133	68.899	0.000	0.000	0.000	0.000	0.000	0.000
154	A	465	ASP	-1	-0.836	-0.775	71.381	-0.039	-0.039	0.000	0.000	0.000	0.000
155	A	466	GLY	0	-0.018	-0.112	71.940	0.001	0.001	0.000	0.000	0.000	0.000
156	A	467	GLN	0	-0.008	-0.043	74.317	0.001	0.001	0.000	0.000	0.000	0.000
157	A	467	GLN	0	-0.054	0.100	75.207	0.001	0.001	0.000	0.000	0.000	0.000
158	A	468	ALA	0	0.127	-0.054	74.274	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	468	ALA	0	-0.085	0.091	77.198	0.000	0.000	0.000	0.000	0.000	0.000
160	A	469	TYR	0	-0.002	-0.138	72.709	0.001	0.001	0.000	0.000	0.000	0.000
161	A	469	TYR	0	-0.092	0.068	72.135	0.000	0.000	0.000	0.000	0.000	0.000
162	A	470	VAL	0	0.069	-0.095	74.090	0.000	0.000	0.000	0.000	0.000	0.000
163	A	470	VAL	0	-0.073	0.100	75.760	0.000	0.000	0.000	0.000	0.000	0.000
164	A	471	ARG	0	0.150	-0.092	71.122	0.000	0.000	0.000	0.000	0.000	0.000
165	A	471	ARG	1	0.774	1.068	65.322	0.047	0.047	0.000	0.000	0.000	0.000
166	A	472	LYS	0	0.070	-0.103	72.040	0.000	0.000	0.000	0.000	0.000	0.000
167	A	472	LYS	1	0.782	1.002	74.212	0.036	0.036	0.000	0.000	0.000	0.000
168	A	473	ASP	0	0.025	-0.111	71.355	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	473	ASP	-1	-0.926	-0.795	71.584	-0.037	-0.037	0.000	0.000	0.000	0.000
170	A	474	GLY	0	0.026	-0.118	67.255	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	475	GLU	0	0.060	-0.040	66.555	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	475	GLU	-1	-0.927	-0.801	67.122	-0.045	-0.045	0.000	0.000	0.000	0.000
173	A	476	TRP	0	0.040	-0.115	68.645	0.001	0.001	0.000	0.000	0.000	0.000
174	A	476	TRP	0	-0.120	0.090	65.789	0.001	0.001	0.000	0.000	0.000	0.000
175	A	477	VAL	0	0.098	-0.097	70.266	0.000	0.000	0.000	0.000	0.000	0.000
176	A	477	VAL	0	-0.101	0.098	72.853	0.000	0.000	0.000	0.000	0.000	0.000
177	A	478	LEU	0	0.137	-0.091	73.898	0.000	0.000	0.000	0.000	0.000	0.000
178	A	478	LEU	0	-0.068	0.117	75.107	0.000	0.000	0.000	0.000	0.000	0.000
179	A	479	LEU	0	0.132	-0.100	76.370	0.000	0.000	0.000	0.000	0.000	0.000
180	A	479	LEU	0	-0.090	0.111	78.179	0.000	0.000	0.000	0.000	0.000	0.000
181	A	480	SER	0	0.042	-0.071	79.062	0.001	0.001	0.000	0.000	0.000	0.000
182	A	480	SER	0	-0.025	0.058	80.728	0.000	0.000	0.000	0.000	0.000	0.000
183	A	481	THR	0	-0.074	-0.077	80.315	0.001	0.001	0.000	0.000	0.000	0.000
184	A	481	THR	0	-0.012	0.075	79.276	0.000	0.000	0.000	0.000	0.000	0.000
185	A	482	PHE	0	0.068	-0.090	81.715	0.001	0.001	0.000	0.000	0.000	0.000
186	A	482	PHE	0	-0.093	0.070	77.665	0.000	0.000	0.000	0.000	0.000	0.000
187	A	483	LEU	0	-0.072	-0.128	83.243	0.001	0.001	0.000	0.000	0.000	0.000
188	A	483	LEU	0	0.027	0.029	83.134	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:319:VAL)