FMO DATABASE

FMODB ID: 15J5Z

Calculation Name: 1T3U-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1T3U

Chain ID: A

ChEMBL ID:

UniProt ID: Q9HTW3

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	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	180
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-545663.040018
FMO2-HF: Nuclear repulsion	508332.763874
FMO2-HF: Total energy	-37330.276144
FMO2-MP2: Total energy	-37436.919559

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:6:THR)

Summations of interaction energy for fragment #1(A:6: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.
-5.303	-0.817	2.302	-3.188	-3.602	-0.008

Interaction energy analysis for fragmet #1(A:6:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.065 / q_NPA : 0.051

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	7	LEU	0	-0.086	0.105	4.407	0.111	0.396	0.000	-0.137	-0.148	0.000
5	A	8	THR	0	-0.001	-0.093	3.856	-1.389	-0.075	-0.013	-0.720	-0.582	0.002
6	A	8	THR	0	0.001	0.086	5.671	-0.675	-0.664	-0.001	-0.001	-0.009	0.000
7	A	9	VAL	0	0.043	-0.098	6.670	0.297	0.297	0.000	0.000	0.000	0.000
8	A	9	VAL	0	-0.030	0.107	8.680	0.062	0.062	0.000	0.000	0.000	0.000
9	A	10	GLN	0	0.133	-0.103	10.339	-0.092	-0.092	0.000	0.000	0.000	0.000
10	A	10	GLN	0	-0.109	0.093	13.552	0.091	0.091	0.000	0.000	0.000	0.000
11	A	11	ILE	0	0.021	-0.116	13.826	0.075	0.075	0.000	0.000	0.000	0.000
12	A	11	ILE	0	-0.103	0.088	12.530	0.014	0.014	0.000	0.000	0.000	0.000
13	A	12	LEU	0	0.151	-0.080	15.987	-0.027	-0.027	0.000	0.000	0.000	0.000
14	A	12	LEU	0	-0.128	0.075	19.697	0.008	0.008	0.000	0.000	0.000	0.000
15	A	13	ASP	0	0.037	-0.076	19.117	-0.010	-0.010	0.000	0.000	0.000	0.000
16	A	13	ASP	-1	-0.922	-0.807	21.031	-0.208	-0.208	0.000	0.000	0.000	0.000
17	A	14	LYS	0	0.112	-0.119	16.573	-0.009	-0.009	0.000	0.000	0.000	0.000
18	A	14	LYS	1	0.868	1.061	16.190	0.298	0.298	0.000	0.000	0.000	0.000
19	A	15	GLU	0	0.074	-0.082	12.527	0.096	0.096	0.000	0.000	0.000	0.000
20	A	15	GLU	-1	-0.938	-0.811	10.439	-1.145	-1.145	0.000	0.000	0.000	0.000
21	A	16	TYR	0	0.038	-0.119	10.210	-0.024	-0.024	0.000	0.000	0.000	0.000
22	A	16	TYR	0	-0.152	0.064	10.414	0.072	0.072	0.000	0.000	0.000	0.000
23	A	17	CYS	0	0.151	-0.097	6.139	0.105	0.105	0.000	0.000	0.000	0.000
24	A	17	CYS	0	-0.138	0.115	4.465	-0.316	-0.308	0.004	0.060	-0.072	0.000
25	A	18	ILE	0	0.002	-0.113	4.684	-0.027	0.048	-0.002	-0.020	-0.054	0.000
26	A	18	ILE	0	-0.056	0.092	4.666	0.053	0.084	-0.001	-0.005	-0.025	0.000
27	A	19	ASN	0	0.117	-0.071	2.518	-0.861	0.191	2.095	-1.621	-1.526	-0.015
28	A	19	ASN	0	-0.081	0.064	4.066	-0.683	-0.395	0.000	-0.088	-0.201	0.000
29	A	20	CYS	0	0.028	-0.129	3.293	-1.851	-1.823	0.009	0.032	-0.069	0.000
30	A	20	CYS	0	-0.058	0.116	4.733	-0.166	-0.074	0.008	-0.037	-0.064	0.000
31	A	21	PRO	0	0.034	-0.081	4.787	2.727	2.866	-0.001	-0.006	-0.131	0.000
32	A	22	ASP	0	0.103	0.002	6.378	0.377	0.377	0.000	0.000	0.000	0.000
33	A	22	ASP	-1	-0.883	-0.789	5.358	5.918	5.918	0.000	0.000	0.000	0.000
34	A	23	ASP	0	0.068	-0.112	7.150	-0.391	-0.391	0.000	0.000	0.000	0.000
35	A	23	ASP	-1	-0.987	-0.838	11.531	1.205	1.205	0.000	0.000	0.000	0.000
36	A	24	GLU	0	0.026	-0.168	9.242	-0.441	-0.441	0.000	0.000	0.000	0.000
37	A	24	GLU	-1	-0.929	-0.811	8.451	1.757	1.757	0.000	0.000	0.000	0.000
38	A	25	ARG	0	0.099	-0.067	7.405	-0.412	-0.412	0.000	0.000	0.000	0.000
39	A	25	ARG	1	0.706	0.976	2.855	-8.409	-7.246	0.204	-0.645	-0.721	0.005
40	A	26	ALA	0	0.153	-0.092	8.133	-0.372	-0.372	0.000	0.000	0.000	0.000
41	A	26	ALA	0	-0.045	0.121	12.347	-0.016	-0.016	0.000	0.000	0.000	0.000
42	A	27	ASN	0	0.029	-0.086	11.583	-0.243	-0.243	0.000	0.000	0.000	0.000
43	A	27	ASN	0	-0.101	0.081	12.271	-0.136	-0.136	0.000	0.000	0.000	0.000
44	A	28	LEU	0	0.105	-0.103	9.147	-0.254	-0.254	0.000	0.000	0.000	0.000
45	A	28	LEU	0	-0.051	0.129	7.408	-0.013	-0.013	0.000	0.000	0.000	0.000
46	A	29	GLU	0	0.094	-0.170	10.217	-0.215	-0.215	0.000	0.000	0.000	0.000
47	A	29	GLU	-1	-0.921	-0.797	9.392	0.403	0.403	0.000	0.000	0.000	0.000
48	A	30	SER	0	-0.030	-0.082	11.398	-0.146	-0.146	0.000	0.000	0.000	0.000
49	A	30	SER	0	-0.067	0.064	14.650	-0.028	-0.028	0.000	0.000	0.000	0.000
50	A	31	ALA	0	0.104	-0.092	13.767	-0.091	-0.091	0.000	0.000	0.000	0.000
51	A	31	ALA	0	-0.081	0.109	13.054	0.012	0.012	0.000	0.000	0.000	0.000
52	A	32	ALA	0	0.082	-0.106	12.575	-0.039	-0.039	0.000	0.000	0.000	0.000
53	A	32	ALA	0	-0.057	0.106	11.719	-0.019	-0.019	0.000	0.000	0.000	0.000
54	A	33	ARG	0	0.064	-0.090	13.850	-0.071	-0.071	0.000	0.000	0.000	0.000
55	A	33	ARG	1	0.759	0.994	13.479	-0.228	-0.228	0.000	0.000	0.000	0.000
56	A	34	TYR	0	0.110	-0.075	16.667	-0.038	-0.038	0.000	0.000	0.000	0.000
57	A	34	TYR	0	-0.130	0.069	17.939	0.002	0.002	0.000	0.000	0.000	0.000
58	A	35	LEU	0	0.067	-0.100	17.198	-0.013	-0.013	0.000	0.000	0.000	0.000
59	A	35	LEU	0	-0.082	0.095	15.007	-0.006	-0.006	0.000	0.000	0.000	0.000
60	A	36	ASP	0	0.065	-0.106	17.631	-0.010	-0.010	0.000	0.000	0.000	0.000
61	A	36	ASP	-1	-0.852	-0.766	17.404	-0.173	-0.173	0.000	0.000	0.000	0.000
62	A	37	GLY	0	0.016	-0.092	19.134	-0.009	-0.009	0.000	0.000	0.000	0.000
63	A	38	LYS	0	0.112	0.008	21.698	-0.011	-0.011	0.000	0.000	0.000	0.000
64	A	38	LYS	1	0.770	1.022	22.235	-0.041	-0.041	0.000	0.000	0.000	0.000
65	A	39	MET	0	0.084	-0.104	21.791	0.007	0.007	0.000	0.000	0.000	0.000
66	A	39	MET	0	-0.083	0.103	18.108	-0.018	-0.018	0.000	0.000	0.000	0.000
67	A	40	ARG	0	0.042	-0.112	23.085	-0.008	-0.008	0.000	0.000	0.000	0.000
68	A	40	ARG	1	0.721	0.969	20.794	0.166	0.166	0.000	0.000	0.000	0.000
69	A	41	GLU	0	0.142	-0.057	25.004	-0.009	-0.009	0.000	0.000	0.000	0.000
70	A	41	GLU	-1	-0.941	-0.805	26.558	0.026	0.026	0.000	0.000	0.000	0.000
71	A	42	ILE	0	0.083	-0.094	26.513	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	42	ILE	0	-0.107	0.100	24.972	0.001	0.001	0.000	0.000	0.000	0.000
73	A	43	ARG	0	0.093	-0.070	26.869	0.004	0.004	0.000	0.000	0.000	0.000
74	A	43	ARG	1	0.786	0.995	23.907	0.145	0.145	0.000	0.000	0.000	0.000
75	A	44	SER	0	-0.016	-0.109	28.354	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	44	SER	0	-0.073	0.057	29.049	0.003	0.003	0.000	0.000	0.000	0.000
77	A	45	SER	0	-0.003	-0.104	30.794	0.000	0.000	0.000	0.000	0.000	0.000
78	A	45	SER	0	-0.072	0.055	31.079	0.003	0.003	0.000	0.000	0.000	0.000
79	A	46	GLY	0	-0.002	-0.091	32.382	0.004	0.004	0.000	0.000	0.000	0.000
80	A	47	LYS	0	0.049	0.002	33.389	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	47	LYS	1	0.859	1.052	33.596	0.007	0.007	0.000	0.000	0.000	0.000
82	A	48	VAL	0	0.020	-0.119	30.173	0.006	0.006	0.000	0.000	0.000	0.000
83	A	48	VAL	0	-0.079	0.109	28.419	0.001	0.001	0.000	0.000	0.000	0.000
84	A	49	ILE	0	0.077	-0.110	30.291	-0.008	-0.008	0.000	0.000	0.000	0.000
85	A	49	ILE	0	-0.039	0.126	32.842	0.000	0.000	0.000	0.000	0.000	0.000
86	A	50	GLY	0	0.056	-0.083	29.046	0.006	0.006	0.000	0.000	0.000	0.000
87	A	51	ALA	0	0.135	0.014	25.134	0.014	0.014	0.000	0.000	0.000	0.000
88	A	51	ALA	0	-0.089	0.090	24.166	-0.005	-0.005	0.000	0.000	0.000	0.000
89	A	52	ASP	0	0.018	-0.113	23.281	-0.006	-0.006	0.000	0.000	0.000	0.000
90	A	52	ASP	-1	-0.882	-0.835	24.830	-0.092	-0.092	0.000	0.000	0.000	0.000
91	A	53	ARG	0	0.103	-0.078	24.029	0.011	0.011	0.000	0.000	0.000	0.000
92	A	53	ARG	1	0.865	1.087	28.255	0.030	0.030	0.000	0.000	0.000	0.000
93	A	54	VAL	0	0.078	-0.113	25.534	0.021	0.021	0.000	0.000	0.000	0.000
94	A	54	VAL	0	-0.070	0.102	23.796	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	55	ALA	0	0.144	-0.087	21.119	0.022	0.022	0.000	0.000	0.000	0.000
96	A	55	ALA	0	-0.077	0.111	20.102	-0.006	-0.006	0.000	0.000	0.000	0.000
97	A	56	VAL	0	0.065	-0.114	21.396	0.020	0.020	0.000	0.000	0.000	0.000
98	A	56	VAL	0	-0.104	0.101	23.175	0.000	0.000	0.000	0.000	0.000	0.000
99	A	57	MET	0	0.099	-0.106	23.357	0.023	0.023	0.000	0.000	0.000	0.000
100	A	57	MET	0	-0.124	0.089	26.333	0.001	0.001	0.000	0.000	0.000	0.000
101	A	58	ALA	0	0.112	-0.085	21.933	0.023	0.023	0.000	0.000	0.000	0.000
102	A	58	ALA	0	-0.059	0.097	21.268	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	59	ALA	0	0.096	-0.100	19.662	0.029	0.029	0.000	0.000	0.000	0.000
104	A	59	ALA	0	-0.071	0.106	19.538	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	60	LEU	0	0.082	-0.095	20.549	0.037	0.037	0.000	0.000	0.000	0.000
106	A	60	LEU	0	-0.091	0.113	25.020	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	61	ASN	0	0.112	-0.084	23.820	0.020	0.020	0.000	0.000	0.000	0.000
108	A	61	ASN	0	-0.125	0.070	23.766	-0.017	-0.017	0.000	0.000	0.000	0.000
109	A	62	ILE	0	0.076	-0.083	19.607	0.009	0.009	0.000	0.000	0.000	0.000
110	A	62	ILE	0	-0.062	0.112	16.810	0.003	0.003	0.000	0.000	0.000	0.000
111	A	63	THR	0	0.052	-0.099	20.776	0.041	0.041	0.000	0.000	0.000	0.000
112	A	63	THR	0	-0.068	0.048	20.784	0.005	0.005	0.000	0.000	0.000	0.000
113	A	64	HIS	0	0.092	-0.074	21.601	0.023	0.023	0.000	0.000	0.000	0.000
114	A	64	HIS	0	-0.102	0.088	25.755	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	65	ASP	0	0.104	-0.090	23.162	0.004	0.004	0.000	0.000	0.000	0.000
116	A	65	ASP	-1	-0.915	-0.825	22.495	0.156	0.156	0.000	0.000	0.000	0.000
117	A	66	LEU	0	0.027	-0.124	20.090	0.007	0.007	0.000	0.000	0.000	0.000
118	A	66	LEU	0	-0.069	0.110	17.085	0.009	0.009	0.000	0.000	0.000	0.000
119	A	67	LEU	0	0.072	-0.099	21.395	0.033	0.033	0.000	0.000	0.000	0.000
120	A	67	LEU	0	-0.086	0.104	23.417	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	68	HIS	0	0.177	-0.064	24.258	0.010	0.010	0.000	0.000	0.000	0.000
122	A	68	HIS	0	-0.124	0.089	26.585	0.002	0.002	0.000	0.000	0.000	0.000
123	A	69	ARG	0	0.061	-0.086	23.075	-0.008	-0.008	0.000	0.000	0.000	0.000
124	A	69	ARG	1	0.741	0.982	21.739	-0.225	-0.225	0.000	0.000	0.000	0.000
125	A	70	LYS	0	0.094	-0.074	22.932	0.016	0.016	0.000	0.000	0.000	0.000
126	A	70	LYS	1	0.736	0.975	21.915	-0.291	-0.291	0.000	0.000	0.000	0.000
127	A	71	GLU	0	0.086	-0.132	23.711	0.014	0.014	0.000	0.000	0.000	0.000
128	A	71	GLU	-1	-1.013	-0.839	27.849	0.160	0.160	0.000	0.000	0.000	0.000
129	A	72	ARG	0	0.111	-0.070	27.413	-0.007	-0.007	0.000	0.000	0.000	0.000
130	A	72	ARG	1	0.763	0.965	26.257	-0.252	-0.252	0.000	0.000	0.000	0.000
131	A	73	LEU	0	0.089	-0.115	24.381	-0.015	-0.015	0.000	0.000	0.000	0.000
132	A	73	LEU	0	-0.109	0.113	21.756	0.007	0.007	0.000	0.000	0.000	0.000
133	A	74	ASP	0	0.132	-0.107	25.908	0.010	0.010	0.000	0.000	0.000	0.000
134	A	74	ASP	-1	-0.926	-0.783	25.783	0.275	0.275	0.000	0.000	0.000	0.000
135	A	75	GLN	0	0.065	-0.105	27.837	-0.005	-0.005	0.000	0.000	0.000	0.000
136	A	75	GLN	0	-0.079	0.111	30.905	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	76	GLU	0	0.103	-0.081	29.408	-0.017	-0.017	0.000	0.000	0.000	0.000
138	A	76	GLU	-1	-0.877	-0.754	28.150	0.251	0.251	0.000	0.000	0.000	0.000
139	A	77	SER	0	0.055	-0.071	27.752	-0.008	-0.008	0.000	0.000	0.000	0.000
140	A	77	SER	0	-0.052	0.071	26.824	0.000	0.000	0.000	0.000	0.000	0.000
141	A	78	SER	0	0.039	-0.099	28.915	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	78	SER	0	-0.018	0.088	31.758	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	79	SER	0	0.004	-0.109	32.133	-0.010	-0.010	0.000	0.000	0.000	0.000
144	A	79	SER	0	-0.060	0.063	33.340	-0.006	-0.006	0.000	0.000	0.000	0.000
145	A	80	THR	0	-0.019	-0.103	31.441	-0.016	-0.016	0.000	0.000	0.000	0.000
146	A	80	THR	0	-0.070	0.067	30.346	0.003	0.003	0.000	0.000	0.000	0.000
147	A	81	ARG	0	0.124	-0.075	32.242	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	81	ARG	1	0.791	1.025	31.715	-0.191	-0.191	0.000	0.000	0.000	0.000
149	A	82	GLU	0	0.014	-0.114	33.351	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	82	GLU	-1	-0.845	-0.754	36.162	0.162	0.162	0.000	0.000	0.000	0.000
151	A	83	ARG	0	0.156	-0.061	36.459	-0.011	-0.011	0.000	0.000	0.000	0.000
152	A	83	ARG	1	0.794	1.012	36.055	-0.148	-0.148	0.000	0.000	0.000	0.000
153	A	84	VAL	0	0.048	-0.120	35.132	-0.011	-0.011	0.000	0.000	0.000	0.000
154	A	84	VAL	0	-0.087	0.112	33.253	0.002	0.002	0.000	0.000	0.000	0.000
155	A	85	ARG	0	0.120	-0.069	36.562	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	85	ARG	1	0.764	0.986	37.391	-0.147	-0.147	0.000	0.000	0.000	0.000
157	A	86	GLU	0	0.113	-0.098	38.654	-0.006	-0.006	0.000	0.000	0.000	0.000
158	A	86	GLU	-1	-0.876	-0.754	40.695	0.136	0.136	0.000	0.000	0.000	0.000
159	A	87	LEU	0	0.038	-0.117	40.166	-0.010	-0.010	0.000	0.000	0.000	0.000
160	A	87	LEU	0	-0.097	0.083	38.283	0.000	0.000	0.000	0.000	0.000	0.000
161	A	88	LEU	0	0.071	-0.102	40.049	-0.007	-0.007	0.000	0.000	0.000	0.000
162	A	88	LEU	0	-0.074	0.090	36.681	0.001	0.001	0.000	0.000	0.000	0.000
163	A	89	ASP	0	0.116	-0.064	41.208	-0.004	-0.004	0.000	0.000	0.000	0.000
164	A	89	ASP	-1	-0.913	-0.778	43.480	0.113	0.113	0.000	0.000	0.000	0.000
165	A	90	ARG	0	0.091	-0.098	44.232	-0.006	-0.006	0.000	0.000	0.000	0.000
166	A	90	ARG	1	0.769	0.979	44.413	-0.120	-0.120	0.000	0.000	0.000	0.000
167	A	91	VAL	0	0.054	-0.087	43.989	-0.007	-0.007	0.000	0.000	0.000	0.000
168	A	91	VAL	0	-0.106	0.092	42.440	0.001	0.001	0.000	0.000	0.000	0.000
169	A	92	ASP	0	0.095	-0.089	45.043	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	92	ASP	-1	-0.993	-0.858	44.938	0.112	0.112	0.000	0.000	0.000	0.000
171	A	93	ARG	0	0.104	-0.080	46.525	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	93	ARG	1	0.716	0.937	47.457	-0.104	-0.104	0.000	0.000	0.000	0.000
173	A	94	ALA	0	0.106	-0.063	48.901	-0.006	-0.006	0.000	0.000	0.000	0.000
174	A	94	ALA	0	-0.102	0.075	48.523	0.001	0.001	0.000	0.000	0.000	0.000
175	A	95	LEU	0	0.040	-0.111	48.584	-0.005	-0.005	0.000	0.000	0.000	0.000
176	A	95	LEU	0	-0.109	0.087	45.462	0.001	0.001	0.000	0.000	0.000	0.000
177	A	96	ALA	0	0.076	-0.103	49.898	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	96	ALA	0	-0.080	0.107	50.852	0.000	0.000	0.000	0.000	0.000	0.000
179	A	97	ASN	0	-0.154	-0.140	52.125	-0.005	-0.005	0.000	0.000	0.000	0.000
180	A	97	ASN	0	-0.029	-0.028	53.491	-0.003	-0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:THR)