FMO DATABASE

FMODB ID: L7K19

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1014585.56132
FMO2-HF: Nuclear repulsion	965481.567423
FMO2-HF: Total energy	-49103.993897
FMO2-MP2: Total energy	-49248.935472

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.
-1.124	1.519	0.008	-1.451	-1.198	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 : 0.104 / q_NPA : 0.080

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	-0.032	0.067	4.793	-0.209	-0.004	-0.001	-0.084	-0.120	0.000
5	A	4	PRO	0	0.044	-0.095	3.872	-2.924	-0.920	-0.011	-1.277	-0.715	0.007
6	A	5	LEU	0	0.080	0.009	6.621	0.331	0.331	0.000	0.000	0.000	0.000
7	A	5	LEU	0	-0.065	0.096	7.038	0.031	0.031	0.000	0.000	0.000	0.000
8	A	6	LEU	0	0.043	-0.074	4.601	1.127	1.200	-0.001	-0.012	-0.060	0.000
9	A	6	LEU	0	-0.090	0.074	3.668	-0.290	-0.210	0.017	0.007	-0.104	0.000
10	A	7	HIS	0	0.103	-0.091	5.109	-0.289	-0.289	0.000	0.000	0.000	0.000
11	A	7	HIS	0	-0.079	0.096	3.523	0.923	1.204	0.004	-0.085	-0.199	0.000
12	A	8	PRO	0	-0.035	-0.106	5.922	0.343	0.343	0.000	0.000	0.000	0.000
13	A	9	VAL	0	0.099	0.021	8.872	-0.065	-0.065	0.000	0.000	0.000	0.000
14	A	9	VAL	0	-0.069	0.107	11.852	0.009	0.009	0.000	0.000	0.000	0.000
15	A	10	PRO	0	-0.093	-0.115	12.160	0.111	0.111	0.000	0.000	0.000	0.000
16	A	11	GLY	0	0.035	0.008	14.100	0.004	0.004	0.000	0.000	0.000	0.000
17	A	12	PRO	0	-0.026	-0.028	17.674	-0.008	-0.008	0.000	0.000	0.000	0.000
18	A	13	SER	0	-0.002	-0.002	19.749	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	13	SER	0	-0.007	0.086	21.357	0.009	0.009	0.000	0.000	0.000	0.000
20	A	14	PRO	0	-0.027	-0.108	20.694	0.000	0.000	0.000	0.000	0.000	0.000
21	A	15	ASP	0	0.026	0.003	23.237	0.003	0.003	0.000	0.000	0.000	0.000
22	A	15	ASP	-1	-0.817	-0.786	25.460	-0.123	-0.123	0.000	0.000	0.000	0.000
23	A	16	GLY	0	-0.018	-0.111	24.506	0.004	0.004	0.000	0.000	0.000	0.000
24	A	17	TYR	0	0.034	-0.022	24.830	-0.016	-0.016	0.000	0.000	0.000	0.000
25	A	17	TYR	0	-0.055	0.115	25.475	0.005	0.005	0.000	0.000	0.000	0.000
26	A	18	VAL	0	0.087	-0.101	21.048	0.008	0.008	0.000	0.000	0.000	0.000
27	A	18	VAL	0	-0.075	0.104	19.597	-0.007	-0.007	0.000	0.000	0.000	0.000
28	A	19	ARG	0	0.119	-0.101	20.883	0.005	0.005	0.000	0.000	0.000	0.000
29	A	19	ARG	1	0.606	0.926	21.208	0.135	0.135	0.000	0.000	0.000	0.000
30	A	20	LEU	0	-0.027	-0.146	20.413	-0.029	-0.029	0.000	0.000	0.000	0.000
31	A	20	LEU	0	-0.035	0.119	19.816	-0.007	-0.007	0.000	0.000	0.000	0.000
32	A	21	SER	0	0.123	-0.040	22.040	0.025	0.025	0.000	0.000	0.000	0.000
33	A	21	SER	0	-0.026	0.066	22.084	-0.005	-0.005	0.000	0.000	0.000	0.000
34	A	22	GLU	0	0.157	-0.066	23.916	-0.020	-0.020	0.000	0.000	0.000	0.000
35	A	22	GLU	-1	-1.023	-0.869	27.568	-0.122	-0.122	0.000	0.000	0.000	0.000
36	A	23	GLY	0	-0.045	-0.123	24.784	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	24	ALA	0	0.123	-0.002	21.584	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	24	ALA	0	-0.093	0.096	20.921	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	25	LEU	0	0.033	-0.125	22.538	-0.031	-0.031	0.000	0.000	0.000	0.000
40	A	25	LEU	0	-0.084	0.120	25.000	0.001	0.001	0.000	0.000	0.000	0.000
41	A	26	ALA	0	0.130	-0.100	25.505	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	26	ALA	0	-0.079	0.109	27.208	0.003	0.003	0.000	0.000	0.000	0.000
43	A	27	ALA	0	0.058	-0.104	23.765	0.016	0.016	0.000	0.000	0.000	0.000
44	A	27	ALA	0	-0.078	0.102	22.974	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	28	LEU	0	0.022	-0.127	23.216	-0.036	-0.036	0.000	0.000	0.000	0.000
46	A	28	LEU	0	-0.066	0.110	22.453	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	29	VAL	0	0.038	-0.093	23.034	0.038	0.038	0.000	0.000	0.000	0.000
48	A	29	VAL	0	-0.085	0.095	22.157	-0.007	-0.007	0.000	0.000	0.000	0.000
49	A	30	LEU	0	0.051	-0.111	24.124	-0.029	-0.029	0.000	0.000	0.000	0.000
50	A	30	LEU	0	-0.073	0.085	25.697	0.003	0.003	0.000	0.000	0.000	0.000
51	A	31	ASP	0	0.118	-0.088	26.778	0.013	0.013	0.000	0.000	0.000	0.000
52	A	31	ASP	-1	-1.012	-0.854	25.418	-0.333	-0.333	0.000	0.000	0.000	0.000
53	A	32	HIS	0	0.123	-0.066	28.439	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	32	HIS	0	-0.018	0.129	33.026	0.010	0.010	0.000	0.000	0.000	0.000
55	A	33	VAL	0	-0.001	-0.105	31.037	-0.009	-0.009	0.000	0.000	0.000	0.000
56	A	33	VAL	0	-0.137	0.069	29.095	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	34	ALA	0	0.091	-0.104	31.872	0.003	0.003	0.000	0.000	0.000	0.000
58	A	34	ALA	0	-0.059	0.098	35.071	0.001	0.001	0.000	0.000	0.000	0.000
59	A	35	SER	0	-0.038	-0.098	35.501	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	35	SER	0	0.042	0.090	37.210	0.001	0.001	0.000	0.000	0.000	0.000
61	A	36	GLY	0	0.023	-0.082	38.709	0.000	0.000	0.000	0.000	0.000	0.000
62	A	37	LEU	0	0.074	0.001	42.135	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	37	LEU	0	-0.070	0.096	45.208	0.001	0.001	0.000	0.000	0.000	0.000
64	A	38	ASP	0	0.083	-0.117	45.524	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	38	ASP	-1	-0.894	-0.807	44.752	-0.089	-0.089	0.000	0.000	0.000	0.000
66	A	39	PRO	0	-0.068	-0.145	46.675	0.002	0.002	0.000	0.000	0.000	0.000
67	A	40	SER	0	0.053	0.015	49.640	0.003	0.003	0.000	0.000	0.000	0.000
68	A	40	SER	0	-0.012	0.099	49.168	0.001	0.001	0.000	0.000	0.000	0.000
69	A	41	LEU	0	0.154	-0.074	47.203	0.004	0.004	0.000	0.000	0.000	0.000
70	A	41	LEU	0	-0.085	0.129	44.570	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	42	LEU	0	0.126	-0.070	48.675	0.002	0.002	0.000	0.000	0.000	0.000
72	A	42	LEU	0	-0.165	0.048	50.036	0.000	0.000	0.000	0.000	0.000	0.000
73	A	43	ALA	0	0.020	-0.122	50.785	0.001	0.001	0.000	0.000	0.000	0.000
74	A	43	ALA	0	-0.068	0.095	53.978	0.000	0.000	0.000	0.000	0.000	0.000
75	A	44	GLU	0	0.160	-0.090	51.249	0.004	0.004	0.000	0.000	0.000	0.000
76	A	44	GLU	-1	-1.064	-0.855	48.684	-0.074	-0.074	0.000	0.000	0.000	0.000
77	A	45	LEU	0	0.005	-0.126	50.750	0.003	0.003	0.000	0.000	0.000	0.000
78	A	45	LEU	0	-0.068	0.081	47.440	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	46	ARG	0	0.053	-0.074	51.748	0.001	0.001	0.000	0.000	0.000	0.000
80	A	46	ARG	1	0.775	1.002	54.210	0.068	0.068	0.000	0.000	0.000	0.000
81	A	47	ASP	0	0.039	-0.121	55.202	0.002	0.002	0.000	0.000	0.000	0.000
82	A	47	ASP	-1	-1.015	-0.839	55.791	-0.054	-0.054	0.000	0.000	0.000	0.000
83	A	48	ASN	0	0.021	-0.077	53.754	0.003	0.003	0.000	0.000	0.000	0.000
84	A	48	ASN	0	-0.115	0.054	51.620	0.002	0.002	0.000	0.000	0.000	0.000
85	A	49	ALA	0	0.126	-0.081	54.699	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	49	ALA	0	-0.103	0.075	56.708	0.001	0.001	0.000	0.000	0.000	0.000
87	A	50	ILE	0	0.083	-0.096	52.218	0.001	0.001	0.000	0.000	0.000	0.000
88	A	50	ILE	0	-0.093	0.099	50.080	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	51	ASP	0	0.089	-0.096	53.689	0.000	0.000	0.000	0.000	0.000	0.000
90	A	51	ASP	-1	-0.918	-0.802	55.390	-0.063	-0.063	0.000	0.000	0.000	0.000
91	A	52	ALA	0	0.082	-0.133	51.064	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	52	ALA	0	-0.051	0.145	50.300	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	53	ARG	0	0.030	-0.139	51.494	0.003	0.003	0.000	0.000	0.000	0.000
94	A	53	ARG	1	0.822	1.070	50.960	0.082	0.082	0.000	0.000	0.000	0.000
95	A	54	LEU	0	-0.006	-0.134	48.625	0.003	0.003	0.000	0.000	0.000	0.000
96	A	54	LEU	0	-0.015	0.104	47.611	0.000	0.000	0.000	0.000	0.000	0.000
97	A	55	ALA	0	0.153	-0.100	46.308	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	55	ALA	0	-0.051	0.142	46.847	0.001	0.001	0.000	0.000	0.000	0.000
99	A	56	GLY	0	-0.055	-0.108	43.719	0.002	0.002	0.000	0.000	0.000	0.000
100	A	57	TYR	0	0.135	0.083	39.955	0.002	0.002	0.000	0.000	0.000	0.000
101	A	57	TYR	0	-0.026	0.104	37.420	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	58	THR	0	0.060	-0.099	36.995	0.002	0.002	0.000	0.000	0.000	0.000
103	A	58	THR	0	-0.045	0.088	36.019	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	59	GLU	0	0.088	-0.108	33.171	0.005	0.005	0.000	0.000	0.000	0.000
105	A	59	GLU	-1	-0.887	-0.773	32.326	-0.168	-0.168	0.000	0.000	0.000	0.000
106	A	60	TRP	0	0.114	-0.071	30.343	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	60	TRP	0	-0.071	0.087	29.816	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	61	HIS	0	0.007	-0.067	26.433	0.008	0.008	0.000	0.000	0.000	0.000
109	A	61	HIS	0	-0.005	0.093	25.579	0.000	0.000	0.000	0.000	0.000	0.000
110	A	62	ARG	0	0.153	-0.082	22.611	0.005	0.005	0.000	0.000	0.000	0.000
111	A	62	ARG	1	0.747	1.045	19.073	0.454	0.454	0.000	0.000	0.000	0.000
112	A	63	THR	0	0.032	-0.083	21.131	0.007	0.007	0.000	0.000	0.000	0.000
113	A	63	THR	0	-0.030	0.069	20.791	-0.011	-0.011	0.000	0.000	0.000	0.000
114	A	64	ALA	0	0.119	-0.075	17.569	-0.018	-0.018	0.000	0.000	0.000	0.000
115	A	64	ALA	0	-0.068	0.096	16.734	0.006	0.006	0.000	0.000	0.000	0.000
116	A	65	GLY	0	-0.020	-0.114	14.441	0.014	0.014	0.000	0.000	0.000	0.000
117	A	66	ALA	0	0.113	-0.032	9.740	0.202	0.202	0.000	0.000	0.000	0.000
118	A	66	ALA	0	-0.077	0.152	8.730	-0.084	-0.084	0.000	0.000	0.000	0.000
119	A	67	GLY	0	-0.037	-0.123	10.530	0.005	0.005	0.000	0.000	0.000	0.000
120	A	68	VAL	0	0.029	-0.035	11.230	0.125	0.125	0.000	0.000	0.000	0.000
121	A	68	VAL	0	-0.088	0.118	13.801	0.016	0.016	0.000	0.000	0.000	0.000
122	A	69	ALA	0	0.169	-0.088	14.940	-0.032	-0.032	0.000	0.000	0.000	0.000
123	A	69	ALA	0	-0.058	0.120	17.006	0.013	0.013	0.000	0.000	0.000	0.000
124	A	70	TYR	0	0.129	-0.080	17.332	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	70	TYR	0	-0.152	0.047	20.206	0.003	0.003	0.000	0.000	0.000	0.000
126	A	71	VAL	0	0.008	-0.087	20.497	0.023	0.023	0.000	0.000	0.000	0.000
127	A	71	VAL	0	-0.081	0.069	21.262	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	72	THR	0	0.065	-0.096	23.425	-0.013	-0.013	0.000	0.000	0.000	0.000
129	A	72	THR	0	-0.025	0.089	26.164	0.009	0.009	0.000	0.000	0.000	0.000
130	A	73	VAL	0	0.034	-0.087	27.184	0.007	0.007	0.000	0.000	0.000	0.000
131	A	73	VAL	0	-0.091	0.085	27.641	0.000	0.000	0.000	0.000	0.000	0.000
132	A	74	GLY	0	0.031	-0.086	30.125	-0.006	-0.006	0.000	0.000	0.000	0.000
133	A	75	TRP	0	-0.024	0.005	33.700	0.003	0.003	0.000	0.000	0.000	0.000
134	A	75	TRP	0	-0.024	0.074	32.656	-0.005	-0.005	0.000	0.000	0.000	0.000
135	A	76	ASP	0	0.166	-0.092	37.114	-0.005	-0.005	0.000	0.000	0.000	0.000
136	A	76	ASP	-1	-0.971	-0.818	40.994	-0.106	-0.106	0.000	0.000	0.000	0.000
137	A	77	TRP	0	0.039	-0.110	40.836	0.000	0.000	0.000	0.000	0.000	0.000
138	A	77	TRP	0	-0.115	0.064	39.910	0.003	0.003	0.000	0.000	0.000	0.000
139	A	78	TYR	0	0.052	-0.086	42.542	0.002	0.002	0.000	0.000	0.000	0.000
140	A	78	TYR	0	-0.013	0.094	46.187	0.001	0.001	0.000	0.000	0.000	0.000
141	A	79	LEU	0	0.147	-0.087	45.729	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	79	LEU	0	-0.201	0.072	46.748	0.000	0.000	0.000	0.000	0.000	0.000
143	A	80	GLU	0	0.099	-0.142	47.727	0.003	0.003	0.000	0.000	0.000	0.000
144	A	80	GLU	-1	-0.944	-0.806	48.962	-0.075	-0.075	0.000	0.000	0.000	0.000
145	A	81	ARG	0	0.047	-0.121	50.593	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	81	ARG	1	0.758	0.992	54.703	0.066	0.066	0.000	0.000	0.000	0.000
147	A	82	ALA	0	0.052	-0.110	53.878	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	82	ALA	0	-0.071	0.104	54.364	0.000	0.000	0.000	0.000	0.000	0.000
149	A	83	THR	0	-0.059	-0.114	51.400	0.002	0.002	0.000	0.000	0.000	0.000
150	A	83	THR	0	-0.012	0.082	50.517	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	84	GLY	0	0.017	-0.081	50.145	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	85	THR	0	0.033	0.047	46.586	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	85	THR	0	-0.037	0.056	45.978	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	86	PHE	0	0.109	-0.109	43.208	0.005	0.005	0.000	0.000	0.000	0.000
155	A	86	PHE	0	-0.062	0.111	42.472	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	87	VAL	0	0.013	-0.117	43.327	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	87	VAL	0	-0.044	0.104	44.532	0.001	0.001	0.000	0.000	0.000	0.000
158	A	88	ILE	0	0.089	-0.088	39.875	0.000	0.000	0.000	0.000	0.000	0.000
159	A	88	ILE	0	-0.090	0.110	36.969	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	89	ALA	0	0.134	-0.121	41.182	0.004	0.004	0.000	0.000	0.000	0.000
161	A	89	ALA	0	-0.066	0.135	43.166	0.000	0.000	0.000	0.000	0.000	0.000
162	A	90	GLY	0	-0.023	-0.104	42.206	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	91	GLY	0	-0.070	-0.033	40.213	0.001	0.001	0.000	0.000	0.000	0.000
164	A	92	ASP	0	0.070	-0.045	38.460	-0.005	-0.005	0.000	0.000	0.000	0.000
165	A	92	ASP	-1	-1.009	-0.820	39.236	-0.092	-0.092	0.000	0.000	0.000	0.000
166	A	93	VAL	0	0.080	-0.092	34.633	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	93	VAL	0	-0.121	0.071	32.631	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	94	ARG	0	0.145	-0.109	33.734	0.002	0.002	0.000	0.000	0.000	0.000
169	A	94	ARG	1	0.728	1.011	31.722	0.157	0.157	0.000	0.000	0.000	0.000
170	A	95	SER	0	-0.051	-0.109	29.382	-0.007	-0.007	0.000	0.000	0.000	0.000
171	A	95	SER	0	-0.003	0.061	28.374	0.001	0.001	0.000	0.000	0.000	0.000
172	A	96	ASN	0	0.073	-0.029	26.063	0.017	0.017	0.000	0.000	0.000	0.000
173	A	96	ASN	0	-0.057	0.065	23.293	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	97	VAL	0	0.049	-0.088	25.084	-0.014	-0.014	0.000	0.000	0.000	0.000
175	A	97	VAL	0	-0.054	0.089	24.399	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	98	MET	0	0.147	-0.091	25.356	0.013	0.013	0.000	0.000	0.000	0.000
177	A	98	MET	0	-0.135	0.121	25.971	0.003	0.003	0.000	0.000	0.000	0.000
178	A	99	ALA	0	0.151	-0.108	25.381	-0.018	-0.018	0.000	0.000	0.000	0.000
179	A	99	ALA	0	-0.081	0.110	28.192	0.001	0.001	0.000	0.000	0.000	0.000
180	A	100	ILE	0	0.024	-0.111	25.146	0.018	0.018	0.000	0.000	0.000	0.000
181	A	100	ILE	0	-0.096	0.103	21.927	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	101	ASP	0	0.102	-0.085	26.477	-0.013	-0.013	0.000	0.000	0.000	0.000
183	A	101	ASP	-1	-0.920	-0.860	28.370	-0.074	-0.074	0.000	0.000	0.000	0.000
184	A	102	ALA	0	0.128	-0.110	25.602	-0.012	-0.012	0.000	0.000	0.000	0.000
185	A	102	ALA	0	-0.097	0.103	27.128	0.002	0.002	0.000	0.000	0.000	0.000
186	A	103	LYS	0	-0.042	-0.120	25.049	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	103	LYS	1	0.866	1.045	27.760	0.029	0.029	0.000	0.000	0.000	0.000
188	A	104	GLY	0	-0.010	-0.096	23.828	0.010	0.010	0.000	0.000	0.000	0.000
189	A	105	ALA	0	0.086	0.000	24.581	-0.006	-0.006	0.000	0.000	0.000	0.000
190	A	105	ALA	0	-0.080	0.113	28.889	0.003	0.003	0.000	0.000	0.000	0.000
191	A	106	ASP	0	0.130	-0.093	27.819	-0.010	-0.010	0.000	0.000	0.000	0.000
192	A	106	ASP	-1	-0.879	-0.776	26.948	-0.108	-0.108	0.000	0.000	0.000	0.000
193	A	107	ILE	0	0.022	-0.096	28.913	0.012	0.012	0.000	0.000	0.000	0.000
194	A	107	ILE	0	-0.151	0.087	29.927	0.002	0.002	0.000	0.000	0.000	0.000
195	A	108	GLY	0	0.049	-0.105	31.273	0.005	0.005	0.000	0.000	0.000	0.000
196	A	109	MET	0	0.126	-0.009	32.753	-0.008	-0.008	0.000	0.000	0.000	0.000
197	A	109	MET	0	-0.031	0.137	31.636	0.001	0.001	0.000	0.000	0.000	0.000
198	A	110	LEU	0	0.085	-0.073	33.785	-0.008	-0.008	0.000	0.000	0.000	0.000
199	A	110	LEU	0	-0.057	0.103	37.612	0.001	0.001	0.000	0.000	0.000	0.000
200	A	111	ARG	0	0.125	-0.087	34.265	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	111	ARG	1	0.881	1.071	33.288	0.092	0.092	0.000	0.000	0.000	0.000
202	A	112	THR	0	0.030	-0.083	30.824	-0.004	-0.004	0.000	0.000	0.000	0.000
203	A	112	THR	0	-0.067	0.057	29.222	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	113	ALA	0	0.087	-0.118	31.553	-0.014	-0.014	0.000	0.000	0.000	0.000
205	A	113	ALA	0	-0.026	0.152	34.852	0.002	0.002	0.000	0.000	0.000	0.000
206	A	114	ALA	0	0.118	-0.095	33.942	-0.006	-0.006	0.000	0.000	0.000	0.000
207	A	114	ALA	0	-0.101	0.108	35.342	0.002	0.002	0.000	0.000	0.000	0.000
208	A	115	ALA	0	0.048	-0.116	31.024	0.002	0.002	0.000	0.000	0.000	0.000
209	A	115	ALA	0	-0.067	0.105	30.275	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	116	LEU	0	0.000	-0.132	30.501	-0.008	-0.008	0.000	0.000	0.000	0.000
211	A	116	LEU	0	-0.068	0.106	27.624	-0.003	-0.003	0.000	0.000	0.000	0.000
212	A	117	ALA	0	0.160	-0.073	31.354	-0.011	-0.011	0.000	0.000	0.000	0.000
213	A	117	ALA	0	-0.033	0.114	36.294	0.002	0.002	0.000	0.000	0.000	0.000
214	A	118	ALA	0	0.056	-0.104	34.432	0.001	0.001	0.000	0.000	0.000	0.000
215	A	118	ALA	0	-0.091	0.095	33.484	0.001	0.001	0.000	0.000	0.000	0.000
216	A	119	ARG	0	0.063	-0.111	29.968	0.004	0.004	0.000	0.000	0.000	0.000
217	A	119	ARG	1	0.766	1.032	26.223	0.245	0.245	0.000	0.000	0.000	0.000
218	A	120	LEU	0	0.071	-0.095	31.378	-0.009	-0.009	0.000	0.000	0.000	0.000
219	A	120	LEU	0	-0.090	0.085	31.248	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	121	ALA	0	0.084	-0.099	33.210	-0.004	-0.004	0.000	0.000	0.000	0.000
221	A	121	ALA	0	-0.063	0.101	36.530	0.002	0.002	0.000	0.000	0.000	0.000
222	A	122	ALA	0	0.058	-0.091	32.983	0.007	0.007	0.000	0.000	0.000	0.000
223	A	122	ALA	0	-0.112	0.074	32.142	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	123	LEU	0	-0.048	-0.120	31.652	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	123	LEU	0	-0.088	0.080	28.460	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	124	ASP	0	0.074	-0.092	32.681	-0.004	-0.004	0.000	0.000	0.000	0.000
227	A	124	ASP	-1	-0.952	-0.856	36.150	-0.142	-0.142	0.000	0.000	0.000	0.000
228	A	125	TRP	0	0.102	-0.103	35.312	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	125	TRP	0	-0.088	0.109	34.770	0.001	0.001	0.000	0.000	0.000	0.000
230	A	126	PRO	0	-0.031	-0.128	36.046	0.001	0.001	0.000	0.000	0.000	0.000
231	A	127	ALA	0	0.105	0.011	38.848	0.006	0.006	0.000	0.000	0.000	0.000
232	A	127	ALA	0	-0.043	0.129	37.921	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	128	ALA	0	0.084	-0.116	35.664	0.006	0.006	0.000	0.000	0.000	0.000
234	A	128	ALA	0	-0.074	0.106	35.199	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	129	VAL	0	0.047	-0.095	37.163	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	129	VAL	0	-0.090	0.097	37.497	0.000	0.000	0.000	0.000	0.000	0.000
237	A	130	ALA	0	0.132	-0.099	39.182	0.002	0.002	0.000	0.000	0.000	0.000
238	A	130	ALA	0	-0.088	0.106	42.614	0.001	0.001	0.000	0.000	0.000	0.000
239	A	131	SER	0	0.075	-0.064	39.803	0.007	0.007	0.000	0.000	0.000	0.000
240	A	131	SER	0	-0.072	0.050	38.883	0.000	0.000	0.000	0.000	0.000	0.000
241	A	132	ALA	0	0.083	-0.109	38.873	0.003	0.003	0.000	0.000	0.000	0.000
242	A	132	ALA	0	-0.082	0.108	37.915	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	133	LEU	0	-0.009	-0.136	39.924	0.001	0.001	0.000	0.000	0.000	0.000
244	A	133	LEU	0	-0.122	0.076	42.336	0.002	0.002	0.000	0.000	0.000	0.000
245	A	134	LEU	0	0.055	-0.090	43.335	0.005	0.005	0.000	0.000	0.000	0.000
246	A	134	LEU	0	-0.121	0.086	44.023	0.001	0.001	0.000	0.000	0.000	0.000
247	A	135	GLY	0	0.039	-0.083	41.601	0.003	0.003	0.000	0.000	0.000	0.000
248	A	136	HIS	0	0.085	0.001	42.687	0.000	0.000	0.000	0.000	0.000	0.000
249	A	136	HIS	0	-0.162	0.056	39.681	0.001	0.001	0.000	0.000	0.000	0.000
250	A	137	ASN	0	0.033	-0.081	44.054	0.003	0.003	0.000	0.000	0.000	0.000
251	A	137	ASN	0	-0.127	0.049	47.618	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	138	ASP	0	-0.143	-0.171	45.508	0.008	0.008	0.000	0.000	0.000	0.000
253	A	138	ASP	-1	-0.852	-0.910	44.533	-0.112	-0.112	0.000	0.000	0.000	0.000

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