FMO DATABASE

FMODB ID: 3716L

Calculation Name: 4O2H-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4O2H

Chain ID: A

ChEMBL ID:

UniProt ID: B4EMD1

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	OptAll
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	253
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1014332.304234
FMO2-HF: Nuclear repulsion	965227.829112
FMO2-HF: Total energy	-49104.475122
FMO2-MP2: Total energy	-49249.397666

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:2:THR)

Summations of interaction energy for fragment #1(A:2:THR)

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.
-0.569	2.732	0.132	-1.626	-1.809	0.005

Interaction energy analysis for fragmet #1(A:2:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.076 / q_NPA : 0.064

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	3	SER	0	-0.013	0.093	4.197	0.417	0.676	-0.001	-0.099	-0.159	0.000
5	A	4	PRO	0	0.018	-0.094	3.891	-2.489	-0.669	-0.008	-1.086	-0.726	0.006
6	A	5	LEU	0	0.066	0.002	6.291	0.241	0.241	0.000	0.000	0.000	0.000
7	A	5	LEU	0	-0.055	0.104	7.391	0.010	0.010	0.000	0.000	0.000	0.000
8	A	6	LEU	0	0.050	-0.083	4.708	1.007	1.074	-0.001	-0.006	-0.059	0.000
9	A	6	LEU	0	-0.082	0.090	3.749	-0.235	-0.171	0.008	0.003	-0.076	0.000
10	A	7	HIS	0	0.089	-0.101	4.608	-0.291	-0.211	-0.002	-0.008	-0.071	0.000
11	A	7	HIS	0	-0.116	0.078	2.951	0.661	1.626	0.138	-0.429	-0.674	-0.001
12	A	8	PRO	0	-0.018	-0.098	5.380	0.215	0.261	-0.002	-0.001	-0.044	0.000
13	A	9	VAL	0	0.096	-0.003	8.464	-0.078	-0.078	0.000	0.000	0.000	0.000
14	A	9	VAL	0	-0.078	0.117	11.756	0.002	0.002	0.000	0.000	0.000	0.000
15	A	10	PRO	0	-0.077	-0.102	11.550	0.116	0.116	0.000	0.000	0.000	0.000
16	A	11	GLY	0	0.033	0.001	13.608	-0.019	-0.019	0.000	0.000	0.000	0.000
17	A	12	PRO	0	-0.011	-0.028	17.343	-0.008	-0.008	0.000	0.000	0.000	0.000
18	A	13	SER	0	-0.026	-0.011	19.535	0.009	0.009	0.000	0.000	0.000	0.000
19	A	13	SER	0	-0.024	0.061	21.394	0.006	0.006	0.000	0.000	0.000	0.000
20	A	14	PRO	0	-0.022	-0.111	20.467	-0.005	-0.005	0.000	0.000	0.000	0.000
21	A	15	ASP	0	0.035	0.010	23.160	0.004	0.004	0.000	0.000	0.000	0.000
22	A	15	ASP	-1	-0.821	-0.775	25.111	-0.045	-0.045	0.000	0.000	0.000	0.000
23	A	16	GLY	0	-0.012	-0.101	24.519	0.000	0.000	0.000	0.000	0.000	0.000
24	A	17	TYR	0	0.041	-0.024	24.504	-0.018	-0.018	0.000	0.000	0.000	0.000
25	A	17	TYR	0	-0.067	0.118	25.131	0.005	0.005	0.000	0.000	0.000	0.000
26	A	18	VAL	0	0.126	-0.091	20.595	0.017	0.017	0.000	0.000	0.000	0.000
27	A	18	VAL	0	-0.076	0.119	19.171	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	19	ARG	0	0.103	-0.075	20.423	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	19	ARG	1	0.639	0.910	20.783	0.051	0.051	0.000	0.000	0.000	0.000
30	A	20	LEU	0	-0.007	-0.152	19.906	-0.020	-0.020	0.000	0.000	0.000	0.000
31	A	20	LEU	0	-0.038	0.123	19.426	-0.006	-0.006	0.000	0.000	0.000	0.000
32	A	21	SER	0	0.116	-0.035	21.363	0.019	0.019	0.000	0.000	0.000	0.000
33	A	21	SER	0	-0.033	0.064	21.604	-0.007	-0.007	0.000	0.000	0.000	0.000
34	A	22	GLU	0	0.118	-0.074	23.295	-0.020	-0.020	0.000	0.000	0.000	0.000
35	A	22	GLU	-1	-0.924	-0.795	27.605	-0.073	-0.073	0.000	0.000	0.000	0.000
36	A	23	GLY	0	-0.042	-0.135	24.994	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	24	ALA	0	0.119	0.016	21.119	-0.008	-0.008	0.000	0.000	0.000	0.000
38	A	24	ALA	0	-0.094	0.091	20.432	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	25	LEU	0	0.092	-0.109	22.279	-0.026	-0.026	0.000	0.000	0.000	0.000
40	A	25	LEU	0	-0.111	0.116	25.156	0.002	0.002	0.000	0.000	0.000	0.000
41	A	26	ALA	0	0.123	-0.104	25.006	-0.006	-0.006	0.000	0.000	0.000	0.000
42	A	26	ALA	0	-0.090	0.106	27.004	0.003	0.003	0.000	0.000	0.000	0.000
43	A	27	ALA	0	0.071	-0.103	23.475	0.011	0.011	0.000	0.000	0.000	0.000
44	A	27	ALA	0	-0.084	0.097	22.722	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	28	LEU	0	0.045	-0.106	22.638	-0.030	-0.030	0.000	0.000	0.000	0.000
46	A	28	LEU	0	-0.102	0.103	21.865	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	29	VAL	0	0.073	-0.105	22.472	0.031	0.031	0.000	0.000	0.000	0.000
48	A	29	VAL	0	-0.058	0.114	21.988	-0.005	-0.005	0.000	0.000	0.000	0.000
49	A	30	LEU	0	0.012	-0.127	23.619	-0.018	-0.018	0.000	0.000	0.000	0.000
50	A	30	LEU	0	-0.053	0.093	25.023	0.004	0.004	0.000	0.000	0.000	0.000
51	A	31	ASP	0	0.101	-0.082	26.238	0.012	0.012	0.000	0.000	0.000	0.000
52	A	31	ASP	-1	-0.999	-0.862	24.807	-0.288	-0.288	0.000	0.000	0.000	0.000
53	A	32	HIS	0	0.154	-0.067	27.911	0.001	0.001	0.000	0.000	0.000	0.000
54	A	32	HIS	0	-0.051	0.131	32.452	0.009	0.009	0.000	0.000	0.000	0.000
55	A	33	VAL	0	0.007	-0.121	30.491	-0.009	-0.009	0.000	0.000	0.000	0.000
56	A	33	VAL	0	-0.123	0.080	28.486	0.000	0.000	0.000	0.000	0.000	0.000
57	A	34	ALA	0	0.105	-0.096	31.321	0.001	0.001	0.000	0.000	0.000	0.000
58	A	34	ALA	0	-0.071	0.091	34.538	0.001	0.001	0.000	0.000	0.000	0.000
59	A	35	SER	0	-0.029	-0.100	34.977	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	35	SER	0	0.061	0.097	36.813	0.001	0.001	0.000	0.000	0.000	0.000
61	A	36	GLY	0	-0.008	-0.081	38.234	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	37	LEU	0	0.075	-0.005	41.727	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	37	LEU	0	-0.062	0.102	45.145	0.001	0.001	0.000	0.000	0.000	0.000
64	A	38	ASP	0	0.091	-0.126	45.136	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	38	ASP	-1	-0.894	-0.776	44.805	-0.064	-0.064	0.000	0.000	0.000	0.000
66	A	39	PRO	0	-0.056	-0.136	46.680	0.001	0.001	0.000	0.000	0.000	0.000
67	A	40	SER	0	0.058	0.025	49.517	0.003	0.003	0.000	0.000	0.000	0.000
68	A	40	SER	0	-0.011	0.088	49.093	0.001	0.001	0.000	0.000	0.000	0.000
69	A	41	LEU	0	0.135	-0.083	47.001	0.004	0.004	0.000	0.000	0.000	0.000
70	A	41	LEU	0	-0.082	0.118	44.325	0.000	0.000	0.000	0.000	0.000	0.000
71	A	42	LEU	0	0.111	-0.098	48.487	0.001	0.001	0.000	0.000	0.000	0.000
72	A	42	LEU	0	-0.174	0.079	49.705	0.000	0.000	0.000	0.000	0.000	0.000
73	A	43	ALA	0	0.052	-0.108	50.585	0.001	0.001	0.000	0.000	0.000	0.000
74	A	43	ALA	0	-0.094	0.089	53.573	0.000	0.000	0.000	0.000	0.000	0.000
75	A	44	GLU	0	0.134	-0.109	51.226	0.002	0.002	0.000	0.000	0.000	0.000
76	A	44	GLU	-1	-1.035	-0.847	48.977	-0.049	-0.049	0.000	0.000	0.000	0.000
77	A	45	LEU	0	0.061	-0.095	50.432	0.003	0.003	0.000	0.000	0.000	0.000
78	A	45	LEU	0	-0.068	0.088	47.077	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	46	ARG	0	0.057	-0.071	51.426	0.001	0.001	0.000	0.000	0.000	0.000
80	A	46	ARG	1	0.734	0.976	53.704	0.053	0.053	0.000	0.000	0.000	0.000
81	A	47	ASP	0	0.053	-0.092	54.961	0.001	0.001	0.000	0.000	0.000	0.000
82	A	47	ASP	-1	-1.020	-0.862	55.307	-0.037	-0.037	0.000	0.000	0.000	0.000
83	A	48	ASN	0	0.024	-0.088	53.178	0.002	0.002	0.000	0.000	0.000	0.000
84	A	48	ASN	0	-0.167	0.027	52.536	0.001	0.001	0.000	0.000	0.000	0.000
85	A	49	ALA	0	0.130	-0.075	54.310	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	49	ALA	0	-0.118	0.076	56.579	0.000	0.000	0.000	0.000	0.000	0.000
87	A	50	ILE	0	0.100	-0.121	51.697	0.001	0.001	0.000	0.000	0.000	0.000
88	A	50	ILE	0	-0.110	0.107	49.254	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	51	ASP	0	0.096	-0.077	53.149	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	51	ASP	-1	-0.920	-0.785	55.044	-0.049	-0.049	0.000	0.000	0.000	0.000
91	A	52	ALA	0	0.117	-0.136	50.618	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	52	ALA	0	-0.068	0.135	49.889	0.000	0.000	0.000	0.000	0.000	0.000
93	A	53	ARG	0	0.053	-0.102	51.357	0.003	0.003	0.000	0.000	0.000	0.000
94	A	53	ARG	1	0.798	1.038	49.881	0.067	0.067	0.000	0.000	0.000	0.000
95	A	54	LEU	0	0.017	-0.121	48.573	0.003	0.003	0.000	0.000	0.000	0.000
96	A	54	LEU	0	-0.043	0.100	47.799	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	55	ALA	0	0.127	-0.093	45.933	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	55	ALA	0	-0.036	0.116	46.526	0.001	0.001	0.000	0.000	0.000	0.000
99	A	56	GLY	0	-0.059	-0.114	43.695	0.001	0.001	0.000	0.000	0.000	0.000
100	A	57	TYR	0	0.142	0.064	39.660	0.002	0.002	0.000	0.000	0.000	0.000
101	A	57	TYR	0	-0.029	0.117	37.508	0.001	0.001	0.000	0.000	0.000	0.000
102	A	58	THR	0	-0.003	-0.105	36.663	0.000	0.000	0.000	0.000	0.000	0.000
103	A	58	THR	0	-0.024	0.078	35.489	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	59	GLU	0	0.105	-0.105	32.788	0.005	0.005	0.000	0.000	0.000	0.000
105	A	59	GLU	-1	-0.841	-0.739	32.067	-0.120	-0.120	0.000	0.000	0.000	0.000
106	A	60	TRP	0	0.077	-0.087	29.894	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	60	TRP	0	-0.075	0.110	29.335	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	61	HIS	0	0.009	-0.071	25.928	0.011	0.011	0.000	0.000	0.000	0.000
109	A	61	HIS	0	-0.027	0.086	25.100	0.001	0.001	0.000	0.000	0.000	0.000
110	A	62	ARG	0	0.138	-0.090	21.960	0.003	0.003	0.000	0.000	0.000	0.000
111	A	62	ARG	1	0.758	1.029	18.311	0.345	0.345	0.000	0.000	0.000	0.000
112	A	63	THR	0	0.042	-0.110	20.644	0.012	0.012	0.000	0.000	0.000	0.000
113	A	63	THR	0	-0.018	0.104	19.460	0.004	0.004	0.000	0.000	0.000	0.000
114	A	64	ALA	0	0.110	-0.075	17.213	-0.021	-0.021	0.000	0.000	0.000	0.000
115	A	64	ALA	0	-0.072	0.098	16.526	0.007	0.007	0.000	0.000	0.000	0.000
116	A	65	GLY	0	-0.023	-0.115	13.943	-0.008	-0.008	0.000	0.000	0.000	0.000
117	A	66	ALA	0	0.105	-0.010	9.225	0.215	0.215	0.000	0.000	0.000	0.000
118	A	66	ALA	0	-0.062	0.142	8.195	-0.085	-0.085	0.000	0.000	0.000	0.000
119	A	67	GLY	0	-0.042	-0.134	9.827	-0.016	-0.016	0.000	0.000	0.000	0.000
120	A	68	VAL	0	0.012	-0.044	10.658	0.121	0.121	0.000	0.000	0.000	0.000
121	A	68	VAL	0	-0.096	0.117	13.208	0.008	0.008	0.000	0.000	0.000	0.000
122	A	69	ALA	0	0.178	-0.084	14.383	-0.023	-0.023	0.000	0.000	0.000	0.000
123	A	69	ALA	0	-0.050	0.125	16.533	0.011	0.011	0.000	0.000	0.000	0.000
124	A	70	TYR	0	0.114	-0.077	16.764	-0.012	-0.012	0.000	0.000	0.000	0.000
125	A	70	TYR	0	-0.110	0.066	19.804	0.006	0.006	0.000	0.000	0.000	0.000
126	A	71	VAL	0	0.013	-0.088	19.974	0.027	0.027	0.000	0.000	0.000	0.000
127	A	71	VAL	0	-0.086	0.080	20.693	0.000	0.000	0.000	0.000	0.000	0.000
128	A	72	THR	0	0.019	-0.093	22.931	-0.017	-0.017	0.000	0.000	0.000	0.000
129	A	72	THR	0	-0.034	0.073	25.348	0.007	0.007	0.000	0.000	0.000	0.000
130	A	73	VAL	0	0.051	-0.109	26.676	0.009	0.009	0.000	0.000	0.000	0.000
131	A	73	VAL	0	-0.082	0.099	27.106	0.000	0.000	0.000	0.000	0.000	0.000
132	A	74	GLY	0	0.053	-0.079	29.651	-0.006	-0.006	0.000	0.000	0.000	0.000
133	A	75	TRP	0	-0.003	-0.009	33.324	0.005	0.005	0.000	0.000	0.000	0.000
134	A	75	TRP	0	-0.034	0.093	32.290	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	76	ASP	0	0.170	-0.081	36.790	-0.005	-0.005	0.000	0.000	0.000	0.000
136	A	76	ASP	-1	-0.981	-0.831	40.923	-0.077	-0.077	0.000	0.000	0.000	0.000
137	A	77	TRP	0	0.021	-0.116	40.506	0.001	0.001	0.000	0.000	0.000	0.000
138	A	77	TRP	0	-0.127	0.071	39.661	0.002	0.002	0.000	0.000	0.000	0.000
139	A	78	TYR	0	0.081	-0.083	42.284	0.001	0.001	0.000	0.000	0.000	0.000
140	A	78	TYR	0	-0.086	0.075	45.551	0.001	0.001	0.000	0.000	0.000	0.000
141	A	79	LEU	0	0.170	-0.083	45.158	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	79	LEU	0	-0.196	0.074	46.161	0.000	0.000	0.000	0.000	0.000	0.000
143	A	80	GLU	0	0.126	-0.128	47.379	0.003	0.003	0.000	0.000	0.000	0.000
144	A	80	GLU	-1	-0.892	-0.750	48.815	-0.060	-0.060	0.000	0.000	0.000	0.000
145	A	81	ARG	0	0.027	-0.127	50.379	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	81	ARG	1	0.756	0.985	54.721	0.051	0.051	0.000	0.000	0.000	0.000
147	A	82	ALA	0	0.079	-0.103	53.822	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	82	ALA	0	-0.086	0.100	54.535	0.000	0.000	0.000	0.000	0.000	0.000
149	A	83	THR	0	-0.032	-0.126	50.835	0.001	0.001	0.000	0.000	0.000	0.000
150	A	83	THR	0	-0.011	0.059	50.120	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	84	GLY	0	-0.040	-0.094	50.149	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	85	THR	0	0.017	0.049	46.290	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	85	THR	0	-0.033	0.058	45.316	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	86	PHE	0	0.120	-0.105	42.836	0.005	0.005	0.000	0.000	0.000	0.000
155	A	86	PHE	0	-0.056	0.106	42.075	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	87	VAL	0	0.049	-0.122	42.769	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	87	VAL	0	-0.073	0.114	43.953	0.000	0.000	0.000	0.000	0.000	0.000
158	A	88	ILE	0	0.100	-0.096	39.682	0.000	0.000	0.000	0.000	0.000	0.000
159	A	88	ILE	0	-0.091	0.105	36.742	0.000	0.000	0.000	0.000	0.000	0.000
160	A	89	ALA	0	0.108	-0.105	40.948	0.004	0.004	0.000	0.000	0.000	0.000
161	A	89	ALA	0	-0.068	0.124	42.606	0.000	0.000	0.000	0.000	0.000	0.000
162	A	90	GLY	0	-0.023	-0.096	41.759	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	91	GLY	0	-0.052	-0.039	40.054	0.002	0.002	0.000	0.000	0.000	0.000
164	A	92	ASP	0	0.047	-0.043	37.764	-0.005	-0.005	0.000	0.000	0.000	0.000
165	A	92	ASP	-1	-0.964	-0.826	38.359	-0.062	-0.062	0.000	0.000	0.000	0.000
166	A	93	VAL	0	0.044	-0.113	33.988	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	93	VAL	0	-0.106	0.085	32.221	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	94	ARG	0	0.143	-0.095	33.127	0.002	0.002	0.000	0.000	0.000	0.000
169	A	94	ARG	1	0.677	0.973	32.024	0.109	0.109	0.000	0.000	0.000	0.000
170	A	95	SER	0	-0.007	-0.094	28.863	-0.007	-0.007	0.000	0.000	0.000	0.000
171	A	95	SER	0	0.006	0.067	27.793	0.002	0.002	0.000	0.000	0.000	0.000
172	A	96	ASN	0	0.065	-0.040	25.723	0.014	0.014	0.000	0.000	0.000	0.000
173	A	96	ASN	0	-0.056	0.071	22.786	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	97	VAL	0	0.062	-0.106	24.598	-0.007	-0.007	0.000	0.000	0.000	0.000
175	A	97	VAL	0	-0.059	0.093	23.983	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	98	MET	0	0.133	-0.098	24.953	0.007	0.007	0.000	0.000	0.000	0.000
177	A	98	MET	0	-0.134	0.123	25.690	0.002	0.002	0.000	0.000	0.000	0.000
178	A	99	ALA	0	0.168	-0.091	24.918	-0.009	-0.009	0.000	0.000	0.000	0.000
179	A	99	ALA	0	-0.088	0.091	27.534	0.000	0.000	0.000	0.000	0.000	0.000
180	A	100	ILE	0	-0.004	-0.124	24.605	0.012	0.012	0.000	0.000	0.000	0.000
181	A	100	ILE	0	-0.094	0.108	21.261	0.000	0.000	0.000	0.000	0.000	0.000
182	A	101	ASP	0	0.114	-0.077	25.866	-0.015	-0.015	0.000	0.000	0.000	0.000
183	A	101	ASP	-1	-0.918	-0.853	27.771	-0.023	-0.023	0.000	0.000	0.000	0.000
184	A	102	ALA	0	0.153	-0.089	25.235	-0.006	-0.006	0.000	0.000	0.000	0.000
185	A	102	ALA	0	-0.100	0.097	26.755	0.001	0.001	0.000	0.000	0.000	0.000
186	A	103	LYS	0	-0.012	-0.132	24.771	0.002	0.002	0.000	0.000	0.000	0.000
187	A	103	LYS	1	0.863	1.052	27.204	-0.005	-0.005	0.000	0.000	0.000	0.000
188	A	104	GLY	0	-0.012	-0.094	23.297	0.012	0.012	0.000	0.000	0.000	0.000
189	A	105	ALA	0	0.112	0.007	24.087	0.000	0.000	0.000	0.000	0.000	0.000
190	A	105	ALA	0	-0.098	0.098	28.318	0.002	0.002	0.000	0.000	0.000	0.000
191	A	106	ASP	0	0.100	-0.098	27.219	-0.010	-0.010	0.000	0.000	0.000	0.000
192	A	106	ASP	-1	-0.888	-0.778	26.405	-0.039	-0.039	0.000	0.000	0.000	0.000
193	A	107	ILE	0	0.001	-0.112	28.386	0.009	0.009	0.000	0.000	0.000	0.000
194	A	107	ILE	0	-0.150	0.094	29.019	0.000	0.000	0.000	0.000	0.000	0.000
195	A	108	GLY	0	0.067	-0.097	30.658	0.001	0.001	0.000	0.000	0.000	0.000
196	A	109	MET	0	0.126	-0.009	32.107	-0.007	-0.007	0.000	0.000	0.000	0.000
197	A	109	MET	0	-0.036	0.141	30.875	0.002	0.002	0.000	0.000	0.000	0.000
198	A	110	LEU	0	0.086	-0.062	33.119	-0.008	-0.008	0.000	0.000	0.000	0.000
199	A	110	LEU	0	-0.063	0.100	36.835	0.001	0.001	0.000	0.000	0.000	0.000
200	A	111	ARG	0	0.110	-0.085	33.396	-0.004	-0.004	0.000	0.000	0.000	0.000
201	A	111	ARG	1	0.791	0.995	31.850	0.059	0.059	0.000	0.000	0.000	0.000
202	A	112	THR	0	0.054	-0.080	30.164	-0.006	-0.006	0.000	0.000	0.000	0.000
203	A	112	THR	0	-0.062	0.058	28.340	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	113	ALA	0	0.075	-0.097	30.911	-0.013	-0.013	0.000	0.000	0.000	0.000
205	A	113	ALA	0	-0.048	0.133	34.289	0.001	0.001	0.000	0.000	0.000	0.000
206	A	114	ALA	0	0.154	-0.069	33.483	-0.007	-0.007	0.000	0.000	0.000	0.000
207	A	114	ALA	0	-0.102	0.089	35.121	0.002	0.002	0.000	0.000	0.000	0.000
208	A	115	ALA	0	0.054	-0.110	30.712	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	115	ALA	0	-0.074	0.091	29.901	0.000	0.000	0.000	0.000	0.000	0.000
210	A	116	LEU	0	0.019	-0.107	30.146	-0.009	-0.009	0.000	0.000	0.000	0.000
211	A	116	LEU	0	-0.085	0.088	27.487	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	117	ALA	0	0.183	-0.080	31.019	-0.010	-0.010	0.000	0.000	0.000	0.000
213	A	117	ALA	0	-0.069	0.119	35.865	0.002	0.002	0.000	0.000	0.000	0.000
214	A	118	ALA	0	0.081	-0.108	34.163	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	118	ALA	0	-0.116	0.094	33.230	0.001	0.001	0.000	0.000	0.000	0.000
216	A	119	ARG	0	0.054	-0.117	29.611	0.001	0.001	0.000	0.000	0.000	0.000
217	A	119	ARG	1	0.736	1.014	26.042	0.202	0.202	0.000	0.000	0.000	0.000
218	A	120	LEU	0	0.101	-0.103	30.947	-0.011	-0.011	0.000	0.000	0.000	0.000
219	A	120	LEU	0	-0.100	0.097	30.893	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	121	ALA	0	0.088	-0.086	32.644	-0.004	-0.004	0.000	0.000	0.000	0.000
221	A	121	ALA	0	-0.086	0.091	35.967	0.002	0.002	0.000	0.000	0.000	0.000
222	A	122	ALA	0	0.024	-0.115	32.362	0.004	0.004	0.000	0.000	0.000	0.000
223	A	122	ALA	0	-0.112	0.083	31.548	0.000	0.000	0.000	0.000	0.000	0.000
224	A	123	LEU	0	-0.057	-0.139	31.153	-0.007	-0.007	0.000	0.000	0.000	0.000
225	A	123	LEU	0	-0.080	0.088	27.911	-0.004	-0.004	0.000	0.000	0.000	0.000
226	A	124	ASP	0	0.120	-0.088	32.281	-0.005	-0.005	0.000	0.000	0.000	0.000
227	A	124	ASP	-1	-0.952	-0.834	35.895	-0.119	-0.119	0.000	0.000	0.000	0.000
228	A	125	TRP	0	0.093	-0.109	35.256	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	125	TRP	0	-0.086	0.100	34.578	0.001	0.001	0.000	0.000	0.000	0.000
230	A	126	PRO	0	0.001	-0.117	35.916	0.002	0.002	0.000	0.000	0.000	0.000
231	A	127	ALA	0	0.107	0.013	38.970	0.005	0.005	0.000	0.000	0.000	0.000
232	A	127	ALA	0	-0.056	0.123	38.045	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	128	ALA	0	0.080	-0.091	35.441	0.004	0.004	0.000	0.000	0.000	0.000
234	A	128	ALA	0	-0.071	0.092	34.925	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	129	VAL	0	0.061	-0.107	36.897	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	129	VAL	0	-0.091	0.104	37.132	0.000	0.000	0.000	0.000	0.000	0.000
237	A	130	ALA	0	0.120	-0.092	38.904	0.002	0.002	0.000	0.000	0.000	0.000
238	A	130	ALA	0	-0.097	0.092	42.099	0.001	0.001	0.000	0.000	0.000	0.000
239	A	131	SER	0	0.039	-0.093	39.670	0.006	0.006	0.000	0.000	0.000	0.000
240	A	131	SER	0	-0.036	0.070	38.697	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	132	ALA	0	0.053	-0.111	38.347	0.001	0.001	0.000	0.000	0.000	0.000
242	A	132	ALA	0	-0.087	0.101	37.432	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	133	LEU	0	0.019	-0.128	39.464	0.000	0.000	0.000	0.000	0.000	0.000
244	A	133	LEU	0	-0.124	0.085	41.614	0.001	0.001	0.000	0.000	0.000	0.000
245	A	134	LEU	0	0.041	-0.099	42.801	0.004	0.004	0.000	0.000	0.000	0.000
246	A	134	LEU	0	-0.104	0.089	43.772	0.001	0.001	0.000	0.000	0.000	0.000
247	A	135	GLY	0	0.051	-0.075	41.601	0.003	0.003	0.000	0.000	0.000	0.000
248	A	136	HIS	0	0.076	0.001	42.683	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	136	HIS	0	-0.152	0.059	39.970	0.001	0.001	0.000	0.000	0.000	0.000
250	A	137	ASN	0	0.024	-0.101	44.007	0.003	0.003	0.000	0.000	0.000	0.000
251	A	137	ASN	0	-0.107	0.059	47.733	0.000	0.000	0.000	0.000	0.000	0.000
252	A	138	ASP	0	-0.170	-0.169	45.535	0.006	0.006	0.000	0.000	0.000	0.000
253	A	138	ASP	-1	-0.858	-0.920	44.592	-0.098	-0.098	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:2:THR)