FMO DATABASE

FMODB ID: 4Q9LN

Calculation Name: 1HFO-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1HFO

Chain ID: A

ChEMBL ID:

UniProt ID: P81529

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	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	209
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-825707.056522
FMO2-HF: Nuclear repulsion	783376.317319
FMO2-HF: Total energy	-42330.739202
FMO2-MP2: Total energy	-42455.179208

3D Structure Molmil

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:1:PRO)

Summations of interaction energy for fragment #1(A:1:PRO)

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.
-20.501	-12.835	20.525	-9.688	-18.501	-0.07

Interaction energy analysis for fragmet #1(A:1:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.026 / q_NPA : -0.044

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].
3	A	2	ILE	0	-0.063	0.106	3.759	-0.182	0.304	0.006	-0.148	-0.344	0.000
4	A	3	PHE	0	0.111	-0.085	3.846	0.650	2.177	-0.015	-0.728	-0.783	0.001
5	A	3	PHE	0	-0.054	0.098	5.455	0.112	0.112	0.000	0.000	0.000	0.000
6	A	4	THR	0	0.040	-0.063	6.200	-0.201	-0.201	0.000	0.000	0.000	0.000
7	A	4	THR	0	-0.067	0.067	8.973	0.044	0.044	0.000	0.000	0.000	0.000
8	A	5	LEU	0	0.092	-0.096	9.862	0.144	0.144	0.000	0.000	0.000	0.000
9	A	5	LEU	0	-0.078	0.099	12.015	0.007	0.007	0.000	0.000	0.000	0.000
10	A	6	ASN	0	0.064	-0.072	13.095	-0.052	-0.052	0.000	0.000	0.000	0.000
11	A	6	ASN	0	-0.077	0.086	15.158	-0.012	-0.012	0.000	0.000	0.000	0.000
12	A	7	THR	0	0.051	-0.071	16.858	0.035	0.035	0.000	0.000	0.000	0.000
13	A	7	THR	0	-0.045	0.050	18.112	0.001	0.001	0.000	0.000	0.000	0.000
14	A	8	ASN	0	0.093	-0.037	19.693	-0.016	-0.016	0.000	0.000	0.000	0.000
15	A	8	ASN	0	-0.097	0.049	23.706	-0.007	-0.007	0.000	0.000	0.000	0.000
16	A	9	ILE	0	0.062	-0.093	22.257	0.017	0.017	0.000	0.000	0.000	0.000
17	A	9	ILE	0	-0.084	0.096	19.736	0.000	0.000	0.000	0.000	0.000	0.000
18	A	10	LYS	0	0.160	-0.070	22.523	-0.024	-0.024	0.000	0.000	0.000	0.000
19	A	10	LYS	1	0.792	1.015	25.484	0.199	0.199	0.000	0.000	0.000	0.000
20	A	11	ALA	0	0.126	-0.100	21.179	-0.012	-0.012	0.000	0.000	0.000	0.000
21	A	11	ALA	0	-0.086	0.103	22.199	0.001	0.001	0.000	0.000	0.000	0.000
22	A	12	THR	0	-0.025	-0.091	21.729	-0.027	-0.027	0.000	0.000	0.000	0.000
23	A	12	THR	0	-0.081	0.041	25.895	0.006	0.006	0.000	0.000	0.000	0.000
24	A	13	ASP	0	0.077	-0.105	23.296	0.009	0.009	0.000	0.000	0.000	0.000
25	A	13	ASP	-1	-0.916	-0.817	22.817	-0.207	-0.207	0.000	0.000	0.000	0.000
26	A	14	VAL	0	0.043	-0.116	18.782	0.018	0.018	0.000	0.000	0.000	0.000
27	A	14	VAL	0	-0.110	0.111	16.742	-0.010	-0.010	0.000	0.000	0.000	0.000
28	A	15	PRO	0	0.012	-0.077	18.054	-0.004	-0.004	0.000	0.000	0.000	0.000
29	A	16	SER	0	0.129	0.020	17.966	-0.056	-0.056	0.000	0.000	0.000	0.000
30	A	16	SER	0	-0.031	0.093	20.226	0.018	0.018	0.000	0.000	0.000	0.000
31	A	17	ASP	0	0.008	-0.078	16.626	-0.056	-0.056	0.000	0.000	0.000	0.000
32	A	17	ASP	-1	-0.853	-0.797	17.101	-0.344	-0.344	0.000	0.000	0.000	0.000
33	A	18	PHE	0	0.083	-0.087	14.705	-0.031	-0.031	0.000	0.000	0.000	0.000
34	A	18	PHE	0	0.020	0.121	12.639	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	19	LEU	0	0.058	-0.083	11.355	-0.038	-0.038	0.000	0.000	0.000	0.000
36	A	19	LEU	0	-0.005	0.134	11.657	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	20	SER	0	0.076	-0.053	10.221	-0.233	-0.233	0.000	0.000	0.000	0.000
38	A	20	SER	0	-0.018	0.092	13.560	0.029	0.029	0.000	0.000	0.000	0.000
39	A	21	SER	0	0.018	-0.095	10.990	-0.065	-0.065	0.000	0.000	0.000	0.000
40	A	21	SER	0	-0.055	0.057	13.703	0.022	0.022	0.000	0.000	0.000	0.000
41	A	22	THR	0	0.056	-0.104	9.505	0.103	0.103	0.000	0.000	0.000	0.000
42	A	22	THR	0	-0.040	0.067	7.594	0.029	0.029	0.000	0.000	0.000	0.000
43	A	23	SER	0	0.039	-0.079	6.277	-0.019	-0.019	0.000	0.000	0.000	0.000
44	A	23	SER	0	-0.044	0.055	7.413	-0.141	-0.141	0.000	0.000	0.000	0.000
45	A	24	ALA	0	0.094	-0.075	6.580	-0.129	-0.129	0.000	0.000	0.000	0.000
46	A	24	ALA	0	-0.086	0.102	10.786	0.027	0.027	0.000	0.000	0.000	0.000
47	A	25	LEU	0	0.076	-0.081	8.268	0.130	0.130	0.000	0.000	0.000	0.000
48	A	25	LEU	0	-0.081	0.108	9.218	0.011	0.011	0.000	0.000	0.000	0.000
49	A	26	VAL	0	0.055	-0.119	4.574	0.291	0.364	-0.001	-0.013	-0.059	0.000
50	A	26	VAL	0	-0.062	0.112	2.638	-0.522	-0.056	0.740	-0.374	-0.832	0.000
51	A	27	GLY	0	0.054	-0.090	3.653	0.157	0.520	0.004	-0.094	-0.273	0.000
52	A	28	ASN	0	0.119	0.043	4.629	0.374	0.451	-0.002	-0.002	-0.073	0.000
53	A	28	ASN	0	-0.181	0.028	8.925	0.050	0.050	0.000	0.000	0.000	0.000
54	A	29	ILE	0	0.025	-0.095	7.276	0.143	0.143	0.000	0.000	0.000	0.000
55	A	29	ILE	0	-0.080	0.080	6.704	-0.014	-0.014	0.000	0.000	0.000	0.000
56	A	30	LEU	0	0.029	-0.123	3.730	-0.405	-0.313	0.023	0.025	-0.139	0.000
57	A	30	LEU	0	-0.040	0.108	2.267	-0.068	-0.297	2.570	-0.524	-1.817	-0.001
58	A	31	SER	0	-0.032	-0.072	5.034	0.402	0.458	-0.002	-0.002	-0.052	0.000
59	A	31	SER	0	-0.025	0.067	7.645	-0.009	-0.009	0.000	0.000	0.000	0.000
60	A	32	LYS	0	0.040	-0.140	3.270	0.542	0.057	0.231	0.579	-0.324	-0.001
61	A	32	LYS	1	0.793	1.033	2.349	-5.721	-5.232	2.639	-0.786	-2.342	0.004
62	A	33	PRO	0	0.018	-0.082	4.744	-0.589	-0.482	-0.001	-0.013	-0.093	0.000
63	A	34	GLY	0	0.066	0.011	4.464	-0.649	-0.529	-0.001	-0.008	-0.110	0.000
64	A	35	SER	0	0.023	0.040	5.853	-0.664	-0.664	0.000	0.000	0.000	0.000
65	A	35	SER	0	-0.030	0.059	7.924	0.084	0.084	0.000	0.000	0.000	0.000
66	A	36	TYR	0	0.019	-0.091	3.861	-0.072	0.284	0.001	-0.109	-0.248	-0.001
67	A	36	TYR	0	-0.113	0.076	3.212	-0.070	0.477	0.108	-0.194	-0.461	0.000
68	A	37	VAL	0	0.128	-0.091	1.967	-12.320	-12.233	7.649	-3.966	-3.770	-0.042
69	A	37	VAL	0	-0.126	0.087	2.324	-0.674	-0.084	1.794	-0.608	-1.776	0.000
70	A	38	ALA	0	0.136	-0.077	3.347	2.152	2.541	0.040	0.070	-0.500	-0.001
71	A	38	ALA	0	-0.077	0.109	5.374	0.194	0.194	0.000	0.000	0.000	0.000
72	A	39	VAL	0	0.033	-0.131	4.956	-0.558	-0.559	-0.002	-0.011	0.013	0.000
73	A	39	VAL	0	-0.087	0.104	6.141	0.089	0.089	0.000	0.000	0.000	0.000
74	A	40	HIS	0	0.060	-0.093	7.590	0.183	0.183	0.000	0.000	0.000	0.000
75	A	40	HIS	0	-0.103	0.067	10.203	0.058	0.058	0.000	0.000	0.000	0.000
76	A	41	ILE	0	0.042	-0.105	10.816	0.000	0.000	0.000	0.000	0.000	0.000
77	A	41	ILE	0	-0.066	0.090	13.247	0.003	0.003	0.000	0.000	0.000	0.000
78	A	42	ASN	0	0.083	-0.060	13.903	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	42	ASN	0	-0.150	0.043	16.430	0.010	0.010	0.000	0.000	0.000	0.000
80	A	43	THR	0	0.028	-0.085	17.210	0.023	0.023	0.000	0.000	0.000	0.000
81	A	43	THR	0	-0.063	0.039	18.527	-0.013	-0.013	0.000	0.000	0.000	0.000
82	A	44	ASP	0	0.090	-0.055	20.314	0.002	0.002	0.000	0.000	0.000	0.000
83	A	44	ASP	-1	-0.853	-0.795	23.739	-0.250	-0.250	0.000	0.000	0.000	0.000
84	A	45	GLN	0	0.054	-0.128	22.109	0.020	0.020	0.000	0.000	0.000	0.000
85	A	45	GLN	0	-0.094	0.093	20.112	0.008	0.008	0.000	0.000	0.000	0.000
86	A	46	GLN	0	0.080	-0.105	23.448	0.007	0.007	0.000	0.000	0.000	0.000
87	A	46	GLN	0	-0.108	0.105	26.633	0.013	0.013	0.000	0.000	0.000	0.000
88	A	47	LEU	0	0.136	-0.104	22.990	0.009	0.009	0.000	0.000	0.000	0.000
89	A	47	LEU	0	-0.142	0.110	20.278	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	48	SER	0	0.048	-0.091	24.401	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	48	SER	0	-0.019	0.083	26.598	0.003	0.003	0.000	0.000	0.000	0.000
92	A	49	PHE	0	0.056	-0.114	24.054	0.003	0.003	0.000	0.000	0.000	0.000
93	A	49	PHE	0	-0.063	0.133	19.969	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	50	GLY	0	-0.012	-0.103	25.229	0.003	0.003	0.000	0.000	0.000	0.000
95	A	51	GLY	0	0.023	-0.001	27.800	0.001	0.001	0.000	0.000	0.000	0.000
96	A	52	SER	0	0.041	0.017	28.978	0.001	0.001	0.000	0.000	0.000	0.000
97	A	52	SER	0	-0.053	0.086	29.626	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	53	THR	0	0.057	-0.064	27.706	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	53	THR	0	-0.015	0.091	28.223	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	54	ASN	0	0.087	-0.059	27.928	-0.011	-0.011	0.000	0.000	0.000	0.000
101	A	54	ASN	0	-0.095	0.059	28.441	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	55	PRO	0	0.082	-0.058	24.164	0.000	0.000	0.000	0.000	0.000	0.000
103	A	56	ALA	0	0.143	0.019	21.755	0.016	0.016	0.000	0.000	0.000	0.000
104	A	56	ALA	0	-0.074	0.097	22.177	0.004	0.004	0.000	0.000	0.000	0.000
105	A	57	ALA	0	0.107	-0.091	17.487	-0.014	-0.014	0.000	0.000	0.000	0.000
106	A	57	ALA	0	-0.054	0.111	16.656	-0.007	-0.007	0.000	0.000	0.000	0.000
107	A	58	PHE	0	0.014	-0.092	16.112	0.035	0.035	0.000	0.000	0.000	0.000
108	A	58	PHE	0	-0.076	0.087	16.087	0.001	0.001	0.000	0.000	0.000	0.000
109	A	59	GLY	0	0.066	-0.094	12.283	-0.058	-0.058	0.000	0.000	0.000	0.000
110	A	60	THR	0	-0.010	0.007	9.637	0.134	0.134	0.000	0.000	0.000	0.000
111	A	60	THR	0	-0.015	0.054	8.208	0.024	0.024	0.000	0.000	0.000	0.000
112	A	61	LEU	0	0.109	-0.063	5.641	-0.413	-0.413	0.000	0.000	0.000	0.000
113	A	61	LEU	0	-0.114	0.092	3.633	-0.198	0.003	0.005	-0.035	-0.171	0.000
114	A	62	MET	0	0.067	-0.097	4.363	0.210	0.373	-0.001	-0.046	-0.116	0.000
115	A	62	MET	0	-0.110	0.106	4.171	-0.137	-0.028	-0.001	-0.020	-0.088	0.000
116	A	63	SER	0	0.129	-0.092	2.428	-1.597	-0.854	3.311	-1.749	-2.305	-0.023
117	A	63	SER	0	-0.061	0.054	2.503	-0.671	0.552	1.377	-1.133	-1.467	-0.006
118	A	64	ILE	0	0.013	-0.078	3.275	-1.516	-1.555	0.055	0.207	-0.223	0.000
119	A	64	ILE	0	-0.068	0.132	5.571	0.068	0.068	0.000	0.000	0.000	0.000
120	A	65	GLY	0	0.073	-0.065	5.755	0.122	0.122	0.000	0.000	0.000	0.000
121	A	66	GLY	0	0.007	-0.002	5.145	0.638	0.724	-0.001	-0.001	-0.084	0.000
122	A	67	ILE	0	0.123	-0.005	6.947	-0.204	-0.204	0.000	0.000	0.000	0.000
123	A	67	ILE	0	-0.109	0.129	4.372	-0.088	-0.018	-0.001	-0.005	-0.064	0.000
124	A	68	GLU	0	0.093	-0.135	8.280	0.035	0.035	0.000	0.000	0.000	0.000
125	A	68	GLU	-1	-0.905	-0.766	11.066	0.695	0.695	0.000	0.000	0.000	0.000
126	A	69	PRO	0	-0.040	-0.119	12.083	-0.049	-0.049	0.000	0.000	0.000	0.000
127	A	70	SER	0	0.000	0.002	15.206	-0.053	-0.053	0.000	0.000	0.000	0.000
128	A	70	SER	0	-0.032	0.060	14.792	0.001	0.001	0.000	0.000	0.000	0.000
129	A	71	ARG	0	0.038	-0.105	11.745	-0.071	-0.071	0.000	0.000	0.000	0.000
130	A	71	ARG	1	0.859	1.073	8.781	-0.866	-0.866	0.000	0.000	0.000	0.000
131	A	72	ASN	0	0.099	-0.075	11.167	-0.034	-0.034	0.000	0.000	0.000	0.000
132	A	72	ASN	0	-0.045	0.092	10.515	0.083	0.083	0.000	0.000	0.000	0.000
133	A	73	ARG	0	0.121	-0.057	12.196	-0.050	-0.050	0.000	0.000	0.000	0.000
134	A	73	ARG	1	0.882	1.066	16.726	-0.160	-0.160	0.000	0.000	0.000	0.000
135	A	74	ASP	0	0.099	-0.091	14.422	-0.058	-0.058	0.000	0.000	0.000	0.000
136	A	74	ASP	-1	-0.882	-0.788	13.893	0.228	0.228	0.000	0.000	0.000	0.000
137	A	75	HIS	0	0.069	-0.104	9.820	-0.067	-0.067	0.000	0.000	0.000	0.000
138	A	75	HIS	0	-0.138	0.057	8.308	-0.127	-0.127	0.000	0.000	0.000	0.000
139	A	76	SER	0	0.103	-0.065	10.892	-0.084	-0.084	0.000	0.000	0.000	0.000
140	A	76	SER	0	-0.037	0.077	13.374	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	77	ALA	0	0.054	-0.099	13.066	-0.057	-0.057	0.000	0.000	0.000	0.000
142	A	77	ALA	0	-0.089	0.101	15.851	0.003	0.003	0.000	0.000	0.000	0.000
143	A	78	LYS	0	0.050	-0.084	13.064	-0.041	-0.041	0.000	0.000	0.000	0.000
144	A	78	LYS	1	0.787	0.991	12.211	-0.167	-0.167	0.000	0.000	0.000	0.000
145	A	79	LEU	0	0.077	-0.102	11.104	-0.053	-0.053	0.000	0.000	0.000	0.000
146	A	79	LEU	0	-0.085	0.096	7.937	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	80	PHE	0	0.128	-0.097	12.062	-0.068	-0.068	0.000	0.000	0.000	0.000
148	A	80	PHE	0	-0.141	0.076	13.960	0.000	0.000	0.000	0.000	0.000	0.000
149	A	81	ASP	0	0.058	-0.108	15.574	-0.022	-0.022	0.000	0.000	0.000	0.000
150	A	81	ASP	-1	-0.913	-0.802	16.529	-0.069	-0.069	0.000	0.000	0.000	0.000
151	A	82	HIS	0	0.126	-0.054	13.818	0.000	0.000	0.000	0.000	0.000	0.000
152	A	82	HIS	0	-0.121	0.050	11.770	0.058	0.058	0.000	0.000	0.000	0.000
153	A	83	LEU	0	0.031	-0.099	14.713	-0.027	-0.027	0.000	0.000	0.000	0.000
154	A	83	LEU	0	-0.050	0.079	12.215	-0.007	-0.007	0.000	0.000	0.000	0.000
155	A	84	ASN	0	0.044	-0.068	15.696	-0.018	-0.018	0.000	0.000	0.000	0.000
156	A	84	ASN	0	-0.086	0.038	19.530	0.018	0.018	0.000	0.000	0.000	0.000
157	A	85	THR	0	0.035	-0.099	18.725	0.001	0.001	0.000	0.000	0.000	0.000
158	A	85	THR	0	-0.073	0.050	18.351	0.007	0.007	0.000	0.000	0.000	0.000
159	A	86	LYS	0	0.019	-0.114	16.923	0.016	0.016	0.000	0.000	0.000	0.000
160	A	86	LYS	1	0.724	0.984	15.471	0.315	0.315	0.000	0.000	0.000	0.000
161	A	87	LEU	0	0.062	-0.070	18.385	-0.013	-0.013	0.000	0.000	0.000	0.000
162	A	87	LEU	0	-0.086	0.072	15.362	-0.005	-0.005	0.000	0.000	0.000	0.000
163	A	88	GLY	0	0.059	-0.074	19.609	0.010	0.010	0.000	0.000	0.000	0.000
164	A	89	ILE	0	0.053	-0.042	20.493	0.026	0.026	0.000	0.000	0.000	0.000
165	A	89	ILE	0	-0.105	0.127	18.411	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	90	PRO	0	-0.005	-0.093	21.012	0.006	0.006	0.000	0.000	0.000	0.000
167	A	91	LYS	0	0.136	0.030	19.883	-0.011	-0.011	0.000	0.000	0.000	0.000
168	A	91	LYS	1	0.764	1.017	19.481	0.071	0.071	0.000	0.000	0.000	0.000
169	A	92	ASN	0	0.022	-0.059	20.424	0.010	0.010	0.000	0.000	0.000	0.000
170	A	92	ASN	0	-0.069	0.050	24.385	-0.008	-0.008	0.000	0.000	0.000	0.000
171	A	93	ARG	0	0.071	-0.093	21.812	0.014	0.014	0.000	0.000	0.000	0.000
172	A	93	ARG	1	0.668	0.953	22.887	0.099	0.099	0.000	0.000	0.000	0.000
173	A	94	MET	0	0.144	-0.110	17.620	-0.021	-0.021	0.000	0.000	0.000	0.000
174	A	94	MET	0	-0.114	0.117	16.554	-0.018	-0.018	0.000	0.000	0.000	0.000
175	A	95	TYR	0	0.020	-0.116	16.468	0.030	0.030	0.000	0.000	0.000	0.000
176	A	95	TYR	0	-0.032	0.103	16.814	0.005	0.005	0.000	0.000	0.000	0.000
177	A	96	ILE	0	0.024	-0.124	11.875	-0.058	-0.058	0.000	0.000	0.000	0.000
178	A	96	ILE	0	-0.055	0.128	9.842	-0.005	-0.005	0.000	0.000	0.000	0.000
179	A	97	HIS	0	0.148	-0.066	12.097	0.062	0.062	0.000	0.000	0.000	0.000
180	A	97	HIS	0	-0.053	0.099	11.861	0.008	0.008	0.000	0.000	0.000	0.000
181	A	98	PHE	0	0.040	-0.087	8.733	-0.095	-0.095	0.000	0.000	0.000	0.000
182	A	98	PHE	0	-0.104	0.071	8.116	0.004	0.004	0.000	0.000	0.000	0.000
183	A	99	VAL	0	0.105	-0.116	8.076	0.043	0.043	0.000	0.000	0.000	0.000
184	A	99	VAL	0	-0.079	0.118	8.018	-0.027	-0.027	0.000	0.000	0.000	0.000
185	A	100	ASN	0	0.173	-0.059	6.846	0.305	0.305	0.000	0.000	0.000	0.000
186	A	100	ASN	0	-0.105	0.070	8.751	0.268	0.268	0.000	0.000	0.000	0.000
187	A	101	LEU	0	0.031	-0.115	7.320	-0.423	-0.423	0.000	0.000	0.000	0.000
188	A	101	LEU	0	-0.074	0.098	4.880	-0.010	-0.010	0.000	0.000	0.000	0.000
189	A	102	ASN	0	0.109	-0.075	8.437	0.340	0.340	0.000	0.000	0.000	0.000
190	A	102	ASN	0	-0.119	0.062	12.517	-0.011	-0.011	0.000	0.000	0.000	0.000
191	A	103	GLY	0	0.013	-0.115	9.527	0.109	0.109	0.000	0.000	0.000	0.000
192	A	104	ASP	0	0.082	-0.006	10.578	0.047	0.047	0.000	0.000	0.000	0.000
193	A	104	ASP	-1	-0.915	-0.787	14.757	0.635	0.635	0.000	0.000	0.000	0.000
194	A	105	ASP	0	0.082	-0.102	11.556	-0.133	-0.133	0.000	0.000	0.000	0.000
195	A	105	ASP	-1	-0.923	-0.826	10.570	0.672	0.672	0.000	0.000	0.000	0.000
196	A	106	VAL	0	-0.007	-0.119	8.180	-0.264	-0.264	0.000	0.000	0.000	0.000
197	A	106	VAL	0	-0.123	0.096	6.309	0.098	0.098	0.000	0.000	0.000	0.000
198	A	107	GLY	0	0.071	-0.081	9.536	0.070	0.070	0.000	0.000	0.000	0.000
199	A	108	TRP	0	0.058	-0.045	8.599	-0.179	-0.179	0.000	0.000	0.000	0.000
200	A	108	TRP	0	-0.032	0.123	7.077	0.212	0.212	0.000	0.000	0.000	0.000
201	A	109	ASN	0	0.006	-0.078	9.841	0.076	0.076	0.000	0.000	0.000	0.000
202	A	109	ASN	0	-0.101	0.065	11.217	-0.068	-0.068	0.000	0.000	0.000	0.000
203	A	110	GLY	0	0.023	-0.118	12.456	0.037	0.037	0.000	0.000	0.000	0.000
204	A	111	THR	0	0.052	0.049	13.563	-0.013	-0.013	0.000	0.000	0.000	0.000
205	A	111	THR	0	-0.074	0.051	12.615	-0.014	-0.014	0.000	0.000	0.000	0.000
206	A	112	THR	0	-0.032	-0.096	11.875	-0.054	-0.054	0.000	0.000	0.000	0.000
207	A	112	THR	0	0.009	0.096	12.837	-0.037	-0.037	0.000	0.000	0.000	0.000
208	A	113	PHE	0	-0.056	-0.134	10.036	-0.107	-0.107	0.000	0.000	0.000	0.000
209	A	113	PHE	0	-0.020	-0.004	6.639	0.224	0.224	0.000	0.000	0.000	0.000

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