FMO DATABASE

FMODB ID: J2519

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1014871.457741
FMO2-HF: Nuclear repulsion	965767.191806
FMO2-HF: Total energy	-49104.265936
FMO2-MP2: Total energy	-49249.209934

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.
-0.159	2.792	0.024	-1.542	-1.435	0.007

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 : 0.093 / q_NPA : 0.069

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	0.009	0.089	4.129	0.663	0.940	-0.001	-0.115	-0.162	0.000
5	A	4	PRO	0	0.017	-0.098	3.872	-2.884	-0.819	-0.010	-1.283	-0.772	0.007
6	A	5	LEU	0	0.078	0.005	6.511	0.299	0.299	0.000	0.000	0.000	0.000
7	A	5	LEU	0	-0.056	0.107	7.068	0.017	0.017	0.000	0.000	0.000	0.000
8	A	6	LEU	0	0.050	-0.085	4.657	0.975	1.043	-0.001	-0.007	-0.061	0.000
9	A	6	LEU	0	-0.089	0.090	3.688	-0.250	-0.202	0.018	0.044	-0.111	0.000
10	A	7	HIS	0	0.109	-0.089	5.086	-0.055	-0.055	0.000	0.000	0.000	0.000
11	A	7	HIS	0	-0.104	0.090	3.233	0.970	1.463	0.018	-0.181	-0.329	0.000
12	A	8	PRO	0	-0.046	-0.116	5.881	0.250	0.250	0.000	0.000	0.000	0.000
13	A	9	VAL	0	0.102	0.005	8.874	-0.073	-0.073	0.000	0.000	0.000	0.000
14	A	9	VAL	0	-0.075	0.119	11.890	0.006	0.006	0.000	0.000	0.000	0.000
15	A	10	PRO	0	-0.096	-0.115	12.052	0.101	0.101	0.000	0.000	0.000	0.000
16	A	11	GLY	0	0.046	0.010	14.059	-0.007	-0.007	0.000	0.000	0.000	0.000
17	A	12	PRO	0	-0.036	-0.033	17.646	-0.005	-0.005	0.000	0.000	0.000	0.000
18	A	13	SER	0	-0.008	0.000	19.708	0.004	0.004	0.000	0.000	0.000	0.000
19	A	13	SER	0	-0.031	0.060	21.696	0.004	0.004	0.000	0.000	0.000	0.000
20	A	14	PRO	0	-0.014	-0.102	20.663	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	15	ASP	0	0.038	0.006	23.204	0.003	0.003	0.000	0.000	0.000	0.000
22	A	15	ASP	-1	-0.833	-0.780	25.321	-0.083	-0.083	0.000	0.000	0.000	0.000
23	A	16	GLY	0	-0.019	-0.108	24.455	0.001	0.001	0.000	0.000	0.000	0.000
24	A	17	TYR	0	0.038	-0.024	24.755	-0.015	-0.015	0.000	0.000	0.000	0.000
25	A	17	TYR	0	-0.046	0.122	25.392	0.004	0.004	0.000	0.000	0.000	0.000
26	A	18	VAL	0	0.109	-0.094	20.947	0.011	0.011	0.000	0.000	0.000	0.000
27	A	18	VAL	0	-0.089	0.114	19.486	-0.006	-0.006	0.000	0.000	0.000	0.000
28	A	19	ARG	0	0.115	-0.084	20.791	0.000	0.000	0.000	0.000	0.000	0.000
29	A	19	ARG	1	0.626	0.904	21.133	0.091	0.091	0.000	0.000	0.000	0.000
30	A	20	LEU	0	0.003	-0.155	20.284	-0.023	-0.023	0.000	0.000	0.000	0.000
31	A	20	LEU	0	-0.046	0.124	19.640	-0.006	-0.006	0.000	0.000	0.000	0.000
32	A	21	SER	0	0.118	-0.027	21.876	0.020	0.020	0.000	0.000	0.000	0.000
33	A	21	SER	0	-0.033	0.058	22.015	-0.006	-0.006	0.000	0.000	0.000	0.000
34	A	22	GLU	0	0.154	-0.071	23.798	-0.017	-0.017	0.000	0.000	0.000	0.000
35	A	22	GLU	-1	-0.969	-0.839	27.857	-0.096	-0.096	0.000	0.000	0.000	0.000
36	A	23	GLY	0	-0.055	-0.135	24.871	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	24	ALA	0	0.118	0.014	21.379	-0.005	-0.005	0.000	0.000	0.000	0.000
38	A	24	ALA	0	-0.088	0.091	20.703	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	25	LEU	0	0.080	-0.110	22.412	-0.027	-0.027	0.000	0.000	0.000	0.000
40	A	25	LEU	0	-0.098	0.123	25.363	0.002	0.002	0.000	0.000	0.000	0.000
41	A	26	ALA	0	0.122	-0.107	25.355	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	26	ALA	0	-0.090	0.105	27.158	0.003	0.003	0.000	0.000	0.000	0.000
43	A	27	ALA	0	0.053	-0.103	23.677	0.013	0.013	0.000	0.000	0.000	0.000
44	A	27	ALA	0	-0.081	0.094	22.905	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	28	LEU	0	0.035	-0.106	23.080	-0.032	-0.032	0.000	0.000	0.000	0.000
46	A	28	LEU	0	-0.080	0.103	22.263	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	29	VAL	0	0.060	-0.102	22.912	0.032	0.032	0.000	0.000	0.000	0.000
48	A	29	VAL	0	-0.076	0.113	22.154	-0.006	-0.006	0.000	0.000	0.000	0.000
49	A	30	LEU	0	0.044	-0.108	24.024	-0.025	-0.025	0.000	0.000	0.000	0.000
50	A	30	LEU	0	-0.064	0.079	25.550	0.003	0.003	0.000	0.000	0.000	0.000
51	A	31	ASP	0	0.107	-0.099	26.681	0.011	0.011	0.000	0.000	0.000	0.000
52	A	31	ASP	-1	-0.999	-0.847	25.352	-0.288	-0.288	0.000	0.000	0.000	0.000
53	A	32	HIS	0	0.136	-0.067	28.362	0.000	0.000	0.000	0.000	0.000	0.000
54	A	32	HIS	0	-0.028	0.131	32.890	0.009	0.009	0.000	0.000	0.000	0.000
55	A	33	VAL	0	0.009	-0.114	31.026	-0.009	-0.009	0.000	0.000	0.000	0.000
56	A	33	VAL	0	-0.128	0.077	29.067	0.000	0.000	0.000	0.000	0.000	0.000
57	A	34	ALA	0	0.093	-0.103	31.827	0.002	0.002	0.000	0.000	0.000	0.000
58	A	34	ALA	0	-0.071	0.092	34.961	0.001	0.001	0.000	0.000	0.000	0.000
59	A	35	SER	0	-0.027	-0.094	35.458	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	35	SER	0	0.049	0.096	37.178	0.001	0.001	0.000	0.000	0.000	0.000
61	A	36	GLY	0	0.003	-0.081	38.656	0.000	0.000	0.000	0.000	0.000	0.000
62	A	37	LEU	0	0.079	-0.009	42.088	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	37	LEU	0	-0.069	0.103	45.432	0.001	0.001	0.000	0.000	0.000	0.000
64	A	38	ASP	0	0.087	-0.123	45.471	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	38	ASP	-1	-0.895	-0.781	44.729	-0.073	-0.073	0.000	0.000	0.000	0.000
66	A	39	PRO	0	-0.060	-0.150	46.623	0.002	0.002	0.000	0.000	0.000	0.000
67	A	40	SER	0	0.065	0.019	49.570	0.003	0.003	0.000	0.000	0.000	0.000
68	A	40	SER	0	-0.007	0.089	49.080	0.001	0.001	0.000	0.000	0.000	0.000
69	A	41	LEU	0	0.131	-0.074	47.132	0.004	0.004	0.000	0.000	0.000	0.000
70	A	41	LEU	0	-0.084	0.122	44.485	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	42	LEU	0	0.146	-0.086	48.610	0.001	0.001	0.000	0.000	0.000	0.000
72	A	42	LEU	0	-0.179	0.069	49.907	0.000	0.000	0.000	0.000	0.000	0.000
73	A	43	ALA	0	0.025	-0.119	50.714	0.001	0.001	0.000	0.000	0.000	0.000
74	A	43	ALA	0	-0.077	0.094	53.845	0.000	0.000	0.000	0.000	0.000	0.000
75	A	44	GLU	0	0.127	-0.098	51.234	0.003	0.003	0.000	0.000	0.000	0.000
76	A	44	GLU	-1	-1.024	-0.844	48.953	-0.058	-0.058	0.000	0.000	0.000	0.000
77	A	45	LEU	0	0.048	-0.096	50.631	0.003	0.003	0.000	0.000	0.000	0.000
78	A	45	LEU	0	-0.077	0.078	47.276	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	46	ARG	0	0.055	-0.080	51.662	0.001	0.001	0.000	0.000	0.000	0.000
80	A	46	ARG	1	0.735	0.975	53.889	0.058	0.058	0.000	0.000	0.000	0.000
81	A	47	ASP	0	0.013	-0.120	55.116	0.001	0.001	0.000	0.000	0.000	0.000
82	A	47	ASP	-1	-0.990	-0.844	55.649	-0.043	-0.043	0.000	0.000	0.000	0.000
83	A	48	ASN	0	0.020	-0.086	53.668	0.003	0.003	0.000	0.000	0.000	0.000
84	A	48	ASN	0	-0.161	0.034	52.957	0.001	0.001	0.000	0.000	0.000	0.000
85	A	49	ALA	0	0.128	-0.074	54.598	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	49	ALA	0	-0.118	0.076	56.757	0.001	0.001	0.000	0.000	0.000	0.000
87	A	50	ILE	0	0.117	-0.115	52.142	0.001	0.001	0.000	0.000	0.000	0.000
88	A	50	ILE	0	-0.110	0.110	49.617	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	51	ASP	0	0.096	-0.095	53.587	0.000	0.000	0.000	0.000	0.000	0.000
90	A	51	ASP	-1	-0.918	-0.782	55.466	-0.054	-0.054	0.000	0.000	0.000	0.000
91	A	52	ALA	0	0.076	-0.132	51.018	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	52	ALA	0	-0.046	0.137	50.206	0.000	0.000	0.000	0.000	0.000	0.000
93	A	53	ARG	0	0.049	-0.117	51.409	0.003	0.003	0.000	0.000	0.000	0.000
94	A	53	ARG	1	0.860	1.064	50.780	0.071	0.071	0.000	0.000	0.000	0.000
95	A	54	LEU	0	0.008	-0.106	48.604	0.003	0.003	0.000	0.000	0.000	0.000
96	A	54	LEU	0	-0.044	0.101	47.843	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	55	ALA	0	0.138	-0.098	46.222	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	55	ALA	0	-0.052	0.128	46.770	0.001	0.001	0.000	0.000	0.000	0.000
99	A	56	GLY	0	-0.047	-0.113	43.657	0.002	0.002	0.000	0.000	0.000	0.000
100	A	57	TYR	0	0.147	0.075	39.897	0.001	0.001	0.000	0.000	0.000	0.000
101	A	57	TYR	0	-0.034	0.116	37.687	0.002	0.002	0.000	0.000	0.000	0.000
102	A	58	THR	0	0.033	-0.096	36.929	0.001	0.001	0.000	0.000	0.000	0.000
103	A	58	THR	0	-0.043	0.071	35.701	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	59	GLU	0	0.092	-0.110	33.111	0.005	0.005	0.000	0.000	0.000	0.000
105	A	59	GLU	-1	-0.864	-0.741	32.268	-0.136	-0.136	0.000	0.000	0.000	0.000
106	A	60	TRP	0	0.121	-0.077	30.273	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	60	TRP	0	-0.090	0.103	29.735	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	61	HIS	0	0.002	-0.088	26.395	0.009	0.009	0.000	0.000	0.000	0.000
109	A	61	HIS	0	-0.014	0.093	25.550	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	62	ARG	0	0.144	-0.079	22.489	0.003	0.003	0.000	0.000	0.000	0.000
111	A	62	ARG	1	0.751	1.027	18.826	0.375	0.375	0.000	0.000	0.000	0.000
112	A	63	THR	0	0.049	-0.111	21.085	0.010	0.010	0.000	0.000	0.000	0.000
113	A	63	THR	0	-0.002	0.104	19.947	0.005	0.005	0.000	0.000	0.000	0.000
114	A	64	ALA	0	0.075	-0.084	17.527	-0.020	-0.020	0.000	0.000	0.000	0.000
115	A	64	ALA	0	-0.061	0.100	16.813	0.006	0.006	0.000	0.000	0.000	0.000
116	A	65	GLY	0	-0.024	-0.111	14.416	0.006	0.006	0.000	0.000	0.000	0.000
117	A	66	ALA	0	0.109	-0.016	9.688	0.193	0.193	0.000	0.000	0.000	0.000
118	A	66	ALA	0	-0.076	0.142	8.668	-0.078	-0.078	0.000	0.000	0.000	0.000
119	A	67	GLY	0	-0.031	-0.127	10.477	-0.008	-0.008	0.000	0.000	0.000	0.000
120	A	68	VAL	0	0.030	-0.041	11.130	0.105	0.105	0.000	0.000	0.000	0.000
121	A	68	VAL	0	-0.088	0.119	13.690	0.011	0.011	0.000	0.000	0.000	0.000
122	A	69	ALA	0	0.160	-0.086	14.849	-0.027	-0.027	0.000	0.000	0.000	0.000
123	A	69	ALA	0	-0.046	0.118	17.000	0.011	0.011	0.000	0.000	0.000	0.000
124	A	70	TYR	0	0.117	-0.079	17.264	-0.008	-0.008	0.000	0.000	0.000	0.000
125	A	70	TYR	0	-0.123	0.061	20.179	0.004	0.004	0.000	0.000	0.000	0.000
126	A	71	VAL	0	0.016	-0.083	20.446	0.022	0.022	0.000	0.000	0.000	0.000
127	A	71	VAL	0	-0.083	0.086	21.155	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	72	THR	0	0.044	-0.089	23.352	-0.013	-0.013	0.000	0.000	0.000	0.000
129	A	72	THR	0	-0.035	0.086	25.903	0.008	0.008	0.000	0.000	0.000	0.000
130	A	73	VAL	0	0.051	-0.114	27.120	0.008	0.008	0.000	0.000	0.000	0.000
131	A	73	VAL	0	-0.089	0.099	27.563	0.000	0.000	0.000	0.000	0.000	0.000
132	A	74	GLY	0	0.032	-0.090	30.044	-0.006	-0.006	0.000	0.000	0.000	0.000
133	A	75	TRP	0	-0.009	0.004	33.626	0.003	0.003	0.000	0.000	0.000	0.000
134	A	75	TRP	0	-0.026	0.081	32.462	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	76	ASP	0	0.166	-0.097	37.031	-0.005	-0.005	0.000	0.000	0.000	0.000
136	A	76	ASP	-1	-0.983	-0.818	41.180	-0.087	-0.087	0.000	0.000	0.000	0.000
137	A	77	TRP	0	0.040	-0.113	40.756	0.001	0.001	0.000	0.000	0.000	0.000
138	A	77	TRP	0	-0.124	0.059	39.829	0.002	0.002	0.000	0.000	0.000	0.000
139	A	78	TYR	0	0.069	-0.093	42.453	0.002	0.002	0.000	0.000	0.000	0.000
140	A	78	TYR	0	-0.038	0.108	45.855	0.001	0.001	0.000	0.000	0.000	0.000
141	A	79	LEU	0	0.157	-0.094	45.629	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	79	LEU	0	-0.207	0.079	46.651	0.000	0.000	0.000	0.000	0.000	0.000
143	A	80	GLU	0	0.116	-0.150	47.631	0.003	0.003	0.000	0.000	0.000	0.000
144	A	80	GLU	-1	-0.915	-0.775	48.978	-0.065	-0.065	0.000	0.000	0.000	0.000
145	A	81	ARG	0	0.036	-0.132	50.487	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	81	ARG	1	0.763	0.992	54.690	0.055	0.055	0.000	0.000	0.000	0.000
147	A	82	ALA	0	0.043	-0.092	53.775	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	82	ALA	0	-0.088	0.096	54.292	0.000	0.000	0.000	0.000	0.000	0.000
149	A	83	THR	0	-0.036	-0.143	51.218	0.001	0.001	0.000	0.000	0.000	0.000
150	A	83	THR	0	-0.004	0.072	50.492	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	84	GLY	0	-0.027	-0.077	50.036	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	85	THR	0	0.046	0.025	46.477	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	85	THR	0	-0.045	0.078	45.372	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	86	PHE	0	0.092	-0.107	43.115	0.005	0.005	0.000	0.000	0.000	0.000
155	A	86	PHE	0	-0.061	0.112	42.312	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	87	VAL	0	0.041	-0.134	43.194	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	87	VAL	0	-0.057	0.122	44.344	0.000	0.000	0.000	0.000	0.000	0.000
158	A	88	ILE	0	0.093	-0.093	39.785	0.000	0.000	0.000	0.000	0.000	0.000
159	A	88	ILE	0	-0.090	0.108	36.874	0.000	0.000	0.000	0.000	0.000	0.000
160	A	89	ALA	0	0.124	-0.117	41.075	0.003	0.003	0.000	0.000	0.000	0.000
161	A	89	ALA	0	-0.066	0.127	43.042	0.000	0.000	0.000	0.000	0.000	0.000
162	A	90	GLY	0	-0.017	-0.100	42.105	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	91	GLY	0	-0.070	-0.034	40.096	0.001	0.001	0.000	0.000	0.000	0.000
164	A	92	ASP	0	0.072	-0.039	38.345	-0.005	-0.005	0.000	0.000	0.000	0.000
165	A	92	ASP	-1	-0.996	-0.822	39.180	-0.074	-0.074	0.000	0.000	0.000	0.000
166	A	93	VAL	0	0.081	-0.109	34.512	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	93	VAL	0	-0.132	0.080	32.606	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	94	ARG	0	0.140	-0.103	33.653	0.003	0.003	0.000	0.000	0.000	0.000
169	A	94	ARG	1	0.697	0.981	32.005	0.126	0.126	0.000	0.000	0.000	0.000
170	A	95	SER	0	-0.034	-0.097	29.343	-0.007	-0.007	0.000	0.000	0.000	0.000
171	A	95	SER	0	-0.013	0.053	28.303	0.001	0.001	0.000	0.000	0.000	0.000
172	A	96	ASN	0	0.092	-0.024	26.054	0.015	0.015	0.000	0.000	0.000	0.000
173	A	96	ASN	0	-0.065	0.065	23.195	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	97	VAL	0	0.056	-0.107	25.004	-0.009	-0.009	0.000	0.000	0.000	0.000
175	A	97	VAL	0	-0.052	0.097	24.483	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	98	MET	0	0.128	-0.091	25.258	0.009	0.009	0.000	0.000	0.000	0.000
177	A	98	MET	0	-0.130	0.120	25.918	0.003	0.003	0.000	0.000	0.000	0.000
178	A	99	ALA	0	0.148	-0.093	25.302	-0.012	-0.012	0.000	0.000	0.000	0.000
179	A	99	ALA	0	-0.082	0.096	28.093	0.000	0.000	0.000	0.000	0.000	0.000
180	A	100	ILE	0	0.038	-0.121	25.000	0.015	0.015	0.000	0.000	0.000	0.000
181	A	100	ILE	0	-0.097	0.106	21.712	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	101	ASP	0	0.070	-0.087	26.331	-0.013	-0.013	0.000	0.000	0.000	0.000
183	A	101	ASP	-1	-0.924	-0.869	28.139	-0.053	-0.053	0.000	0.000	0.000	0.000
184	A	102	ALA	0	0.140	-0.087	25.638	-0.009	-0.009	0.000	0.000	0.000	0.000
185	A	102	ALA	0	-0.101	0.096	27.300	0.001	0.001	0.000	0.000	0.000	0.000
186	A	103	LYS	0	-0.004	-0.128	25.177	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	103	LYS	1	0.872	1.054	27.883	0.018	0.018	0.000	0.000	0.000	0.000
188	A	104	GLY	0	-0.024	-0.094	23.819	0.010	0.010	0.000	0.000	0.000	0.000
189	A	105	ALA	0	0.097	0.010	24.560	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	105	ALA	0	-0.095	0.099	28.793	0.002	0.002	0.000	0.000	0.000	0.000
191	A	106	ASP	0	0.120	-0.088	27.684	-0.010	-0.010	0.000	0.000	0.000	0.000
192	A	106	ASP	-1	-0.890	-0.780	26.802	-0.075	-0.075	0.000	0.000	0.000	0.000
193	A	107	ILE	0	0.011	-0.107	28.783	0.010	0.010	0.000	0.000	0.000	0.000
194	A	107	ILE	0	-0.143	0.099	29.399	0.001	0.001	0.000	0.000	0.000	0.000
195	A	108	GLY	0	0.050	-0.102	31.146	0.003	0.003	0.000	0.000	0.000	0.000
196	A	109	MET	0	0.130	-0.008	32.629	-0.007	-0.007	0.000	0.000	0.000	0.000
197	A	109	MET	0	-0.036	0.140	31.450	0.001	0.001	0.000	0.000	0.000	0.000
198	A	110	LEU	0	0.081	-0.077	33.662	-0.008	-0.008	0.000	0.000	0.000	0.000
199	A	110	LEU	0	-0.050	0.109	37.473	0.001	0.001	0.000	0.000	0.000	0.000
200	A	111	ARG	0	0.102	-0.095	34.104	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	111	ARG	1	0.840	1.042	32.303	0.078	0.078	0.000	0.000	0.000	0.000
202	A	112	THR	0	0.057	-0.085	30.703	-0.005	-0.005	0.000	0.000	0.000	0.000
203	A	112	THR	0	-0.059	0.068	28.932	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	113	ALA	0	0.064	-0.115	31.424	-0.013	-0.013	0.000	0.000	0.000	0.000
205	A	113	ALA	0	-0.030	0.146	34.714	0.001	0.001	0.000	0.000	0.000	0.000
206	A	114	ALA	0	0.118	-0.081	33.822	-0.006	-0.006	0.000	0.000	0.000	0.000
207	A	114	ALA	0	-0.095	0.099	35.284	0.002	0.002	0.000	0.000	0.000	0.000
208	A	115	ALA	0	0.057	-0.111	30.916	0.001	0.001	0.000	0.000	0.000	0.000
209	A	115	ALA	0	-0.072	0.095	30.138	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	116	LEU	0	0.004	-0.123	30.352	-0.008	-0.008	0.000	0.000	0.000	0.000
211	A	116	LEU	0	-0.076	0.093	27.693	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	117	ALA	0	0.180	-0.077	31.225	-0.010	-0.010	0.000	0.000	0.000	0.000
213	A	117	ALA	0	-0.058	0.118	36.104	0.002	0.002	0.000	0.000	0.000	0.000
214	A	118	ALA	0	0.074	-0.101	34.287	0.000	0.000	0.000	0.000	0.000	0.000
215	A	118	ALA	0	-0.108	0.095	33.372	0.001	0.001	0.000	0.000	0.000	0.000
216	A	119	ARG	0	0.081	-0.115	29.847	0.002	0.002	0.000	0.000	0.000	0.000
217	A	119	ARG	1	0.740	1.025	26.302	0.214	0.214	0.000	0.000	0.000	0.000
218	A	120	LEU	0	0.083	-0.103	31.238	-0.009	-0.009	0.000	0.000	0.000	0.000
219	A	120	LEU	0	-0.109	0.098	31.255	0.000	0.000	0.000	0.000	0.000	0.000
220	A	121	ALA	0	0.090	-0.098	33.086	-0.004	-0.004	0.000	0.000	0.000	0.000
221	A	121	ALA	0	-0.071	0.095	36.348	0.002	0.002	0.000	0.000	0.000	0.000
222	A	122	ALA	0	0.065	-0.091	32.858	0.006	0.006	0.000	0.000	0.000	0.000
223	A	122	ALA	0	-0.114	0.075	32.018	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	123	LEU	0	-0.033	-0.122	31.553	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	123	LEU	0	-0.102	0.080	28.378	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	124	ASP	0	0.103	-0.095	32.556	-0.004	-0.004	0.000	0.000	0.000	0.000
227	A	124	ASP	-1	-0.954	-0.836	36.089	-0.124	-0.124	0.000	0.000	0.000	0.000
228	A	125	TRP	0	0.086	-0.114	35.201	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	125	TRP	0	-0.093	0.093	34.698	0.001	0.001	0.000	0.000	0.000	0.000
230	A	126	PRO	0	-0.037	-0.125	35.940	0.001	0.001	0.000	0.000	0.000	0.000
231	A	127	ALA	0	0.113	0.015	38.758	0.006	0.006	0.000	0.000	0.000	0.000
232	A	127	ALA	0	-0.052	0.127	37.806	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	128	ALA	0	0.084	-0.105	35.571	0.005	0.005	0.000	0.000	0.000	0.000
234	A	128	ALA	0	-0.069	0.095	35.111	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	129	VAL	0	0.058	-0.102	37.081	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	129	VAL	0	-0.092	0.100	37.452	0.000	0.000	0.000	0.000	0.000	0.000
237	A	130	ALA	0	0.104	-0.090	39.104	0.002	0.002	0.000	0.000	0.000	0.000
238	A	130	ALA	0	-0.082	0.096	42.485	0.001	0.001	0.000	0.000	0.000	0.000
239	A	131	SER	0	0.057	-0.081	39.786	0.006	0.006	0.000	0.000	0.000	0.000
240	A	131	SER	0	-0.033	0.073	38.864	-0.003	-0.003	0.000	0.000	0.000	0.000
241	A	132	ALA	0	0.057	-0.112	38.785	0.003	0.003	0.000	0.000	0.000	0.000
242	A	132	ALA	0	-0.080	0.106	37.839	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	133	LEU	0	0.011	-0.126	39.869	0.001	0.001	0.000	0.000	0.000	0.000
244	A	133	LEU	0	-0.121	0.084	42.102	0.001	0.001	0.000	0.000	0.000	0.000
245	A	134	LEU	0	0.035	-0.105	43.280	0.005	0.005	0.000	0.000	0.000	0.000
246	A	134	LEU	0	-0.105	0.087	44.017	0.001	0.001	0.000	0.000	0.000	0.000
247	A	135	GLY	0	0.042	-0.083	41.669	0.003	0.003	0.000	0.000	0.000	0.000
248	A	136	HIS	0	0.079	-0.005	42.756	0.000	0.000	0.000	0.000	0.000	0.000
249	A	136	HIS	0	-0.154	0.067	39.857	0.001	0.001	0.000	0.000	0.000	0.000
250	A	137	ASN	0	0.011	-0.105	44.126	0.003	0.003	0.000	0.000	0.000	0.000
251	A	137	ASN	0	-0.104	0.062	48.008	0.000	0.000	0.000	0.000	0.000	0.000
252	A	138	ASP	0	-0.149	-0.162	45.574	0.007	0.007	0.000	0.000	0.000	0.000
253	A	138	ASP	-1	-0.860	-0.916	44.614	-0.098	-0.098	0.000	0.000	0.000	0.000

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