FMO DATABASE

FMODB ID: VV2V1

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

Total energy (hartree)

FMO2-HF: Electronic energy	-544139.473273
FMO2-HF: Nuclear repulsion	506809.253578
FMO2-HF: Total energy	-37330.219694
FMO2-MP2: Total energy	-37436.872571

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.
-6.198	-1.255	2.287	-3.694	-3.538	-0.006

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 : 0.082 / q_NPA : 0.025

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	-0.117	0.098	4.246	0.079	0.463	0.003	-0.206	-0.182	0.000
5	A	8	THR	0	0.023	-0.082	3.797	-1.714	-0.028	-0.019	-0.950	-0.718	0.003
6	A	8	THR	0	-0.033	0.078	5.907	-0.598	-0.598	0.000	0.000	0.000	0.000
7	A	9	VAL	0	0.059	-0.092	6.870	0.285	0.285	0.000	0.000	0.000	0.000
8	A	9	VAL	0	-0.038	0.105	8.515	0.052	0.052	0.000	0.000	0.000	0.000
9	A	10	GLN	0	0.095	-0.120	10.156	-0.139	-0.139	0.000	0.000	0.000	0.000
10	A	10	GLN	0	-0.116	0.097	13.238	0.084	0.084	0.000	0.000	0.000	0.000
11	A	11	ILE	0	0.077	-0.091	13.647	0.090	0.090	0.000	0.000	0.000	0.000
12	A	11	ILE	0	-0.145	0.072	12.762	0.013	0.013	0.000	0.000	0.000	0.000
13	A	12	LEU	0	0.122	-0.093	15.865	-0.038	-0.038	0.000	0.000	0.000	0.000
14	A	12	LEU	0	-0.164	0.055	19.494	0.009	0.009	0.000	0.000	0.000	0.000
15	A	13	ASP	0	0.054	-0.059	19.136	-0.013	-0.013	0.000	0.000	0.000	0.000
16	A	13	ASP	-1	-0.935	-0.858	20.844	-0.173	-0.173	0.000	0.000	0.000	0.000
17	A	14	LYS	0	0.107	-0.101	16.304	-0.035	-0.035	0.000	0.000	0.000	0.000
18	A	14	LYS	1	0.853	1.051	15.842	0.299	0.299	0.000	0.000	0.000	0.000
19	A	15	GLU	0	0.095	-0.106	12.336	0.111	0.111	0.000	0.000	0.000	0.000
20	A	15	GLU	-1	-0.963	-0.804	10.308	-1.089	-1.089	0.000	0.000	0.000	0.000
21	A	16	TYR	0	0.069	-0.115	10.064	-0.084	-0.084	0.000	0.000	0.000	0.000
22	A	16	TYR	0	-0.153	0.071	9.975	0.072	0.072	0.000	0.000	0.000	0.000
23	A	17	CYS	0	0.176	-0.098	6.021	0.219	0.219	0.000	0.000	0.000	0.000
24	A	17	CYS	0	-0.143	0.128	4.431	-0.286	-0.266	0.001	0.046	-0.067	0.000
25	A	18	ILE	0	0.013	-0.120	4.914	-0.186	-0.186	0.000	0.000	0.000	0.000
26	A	18	ILE	0	-0.067	0.093	4.829	0.061	0.061	0.000	0.000	0.000	0.000
27	A	19	ASN	0	0.124	-0.076	2.484	-0.394	0.833	2.164	-1.840	-1.551	-0.015
28	A	19	ASN	0	-0.076	0.069	4.128	-0.773	-0.538	0.000	-0.080	-0.155	0.000
29	A	20	CYS	0	0.035	-0.141	3.266	-1.802	-1.798	0.010	0.038	-0.052	0.000
30	A	20	CYS	0	-0.055	0.115	4.834	-0.202	-0.120	0.004	-0.031	-0.055	0.000
31	A	21	PRO	0	0.016	-0.068	4.910	2.578	2.685	-0.002	-0.004	-0.101	0.000
32	A	22	ASP	0	0.143	0.004	6.890	0.530	0.530	0.000	0.000	0.000	0.000
33	A	22	ASP	-1	-0.940	-0.802	5.733	5.692	5.722	-0.001	0.000	-0.029	0.000
34	A	23	ASP	0	0.032	-0.137	7.663	-0.234	-0.234	0.000	0.000	0.000	0.000
35	A	23	ASP	-1	-1.005	-0.839	11.916	1.248	1.248	0.000	0.000	0.000	0.000
36	A	24	GLU	0	0.009	-0.180	9.349	-0.428	-0.428	0.000	0.000	0.000	0.000
37	A	24	GLU	-1	-0.944	-0.814	8.752	1.793	1.793	0.000	0.000	0.000	0.000
38	A	25	ARG	0	0.140	-0.052	7.775	-0.384	-0.384	0.000	0.000	0.000	0.000
39	A	25	ARG	1	0.788	1.030	3.237	-9.387	-8.219	0.127	-0.667	-0.628	0.006
40	A	26	ALA	0	0.162	-0.090	8.563	-0.297	-0.297	0.000	0.000	0.000	0.000
41	A	26	ALA	0	-0.062	0.108	12.957	-0.028	-0.028	0.000	0.000	0.000	0.000
42	A	27	ASN	0	0.039	-0.106	12.116	-0.215	-0.215	0.000	0.000	0.000	0.000
43	A	27	ASN	0	-0.082	0.087	12.657	-0.125	-0.125	0.000	0.000	0.000	0.000
44	A	28	LEU	0	0.121	-0.103	9.413	-0.297	-0.297	0.000	0.000	0.000	0.000
45	A	28	LEU	0	-0.039	0.141	7.576	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	29	GLU	0	0.062	-0.179	10.840	-0.216	-0.216	0.000	0.000	0.000	0.000
47	A	29	GLU	-1	-0.967	-0.818	9.735	0.759	0.759	0.000	0.000	0.000	0.000
48	A	30	SER	0	-0.015	-0.094	11.715	-0.176	-0.176	0.000	0.000	0.000	0.000
49	A	30	SER	0	-0.065	0.073	14.878	-0.032	-0.032	0.000	0.000	0.000	0.000
50	A	31	ALA	0	0.081	-0.096	13.864	-0.117	-0.117	0.000	0.000	0.000	0.000
51	A	31	ALA	0	-0.065	0.121	13.097	0.011	0.011	0.000	0.000	0.000	0.000
52	A	32	ALA	0	0.075	-0.112	12.762	-0.074	-0.074	0.000	0.000	0.000	0.000
53	A	32	ALA	0	-0.050	0.112	11.846	-0.010	-0.010	0.000	0.000	0.000	0.000
54	A	33	ARG	0	0.063	-0.088	13.978	-0.091	-0.091	0.000	0.000	0.000	0.000
55	A	33	ARG	1	0.814	1.036	14.028	-0.416	-0.416	0.000	0.000	0.000	0.000
56	A	34	TYR	0	0.118	-0.070	16.930	-0.051	-0.051	0.000	0.000	0.000	0.000
57	A	34	TYR	0	-0.139	0.056	18.092	0.001	0.001	0.000	0.000	0.000	0.000
58	A	35	LEU	0	0.060	-0.088	17.226	-0.026	-0.026	0.000	0.000	0.000	0.000
59	A	35	LEU	0	-0.080	0.090	14.910	-0.009	-0.009	0.000	0.000	0.000	0.000
60	A	36	ASP	0	0.060	-0.123	17.572	-0.024	-0.024	0.000	0.000	0.000	0.000
61	A	36	ASP	-1	-0.846	-0.764	17.330	-0.082	-0.082	0.000	0.000	0.000	0.000
62	A	37	GLY	0	-0.002	-0.092	19.081	-0.022	-0.022	0.000	0.000	0.000	0.000
63	A	38	LYS	0	0.136	0.010	21.809	-0.019	-0.019	0.000	0.000	0.000	0.000
64	A	38	LYS	1	0.776	1.031	22.435	-0.078	-0.078	0.000	0.000	0.000	0.000
65	A	39	MET	0	0.063	-0.119	21.841	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	39	MET	0	-0.087	0.093	18.016	-0.017	-0.017	0.000	0.000	0.000	0.000
67	A	40	ARG	0	0.037	-0.110	23.089	-0.015	-0.015	0.000	0.000	0.000	0.000
68	A	40	ARG	1	0.734	0.992	20.380	0.103	0.103	0.000	0.000	0.000	0.000
69	A	41	GLU	0	0.126	-0.078	25.021	-0.013	-0.013	0.000	0.000	0.000	0.000
70	A	41	GLU	-1	-0.949	-0.800	26.794	0.065	0.065	0.000	0.000	0.000	0.000
71	A	42	ILE	0	0.080	-0.097	26.625	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	42	ILE	0	-0.091	0.097	25.075	0.000	0.000	0.000	0.000	0.000	0.000
73	A	43	ARG	0	0.090	-0.051	26.871	0.000	0.000	0.000	0.000	0.000	0.000
74	A	43	ARG	1	0.852	1.043	24.193	0.102	0.102	0.000	0.000	0.000	0.000
75	A	44	SER	0	-0.033	-0.121	28.225	-0.008	-0.008	0.000	0.000	0.000	0.000
76	A	44	SER	0	-0.061	0.069	29.177	0.003	0.003	0.000	0.000	0.000	0.000
77	A	45	SER	0	-0.018	-0.099	30.811	0.000	0.000	0.000	0.000	0.000	0.000
78	A	45	SER	0	-0.067	0.046	31.046	0.003	0.003	0.000	0.000	0.000	0.000
79	A	46	GLY	0	-0.007	-0.094	32.195	0.002	0.002	0.000	0.000	0.000	0.000
80	A	47	LYS	0	0.068	0.002	32.967	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	47	LYS	1	0.870	1.061	33.551	-0.009	-0.009	0.000	0.000	0.000	0.000
82	A	48	VAL	0	0.012	-0.123	30.170	0.004	0.004	0.000	0.000	0.000	0.000
83	A	48	VAL	0	-0.080	0.115	28.389	0.001	0.001	0.000	0.000	0.000	0.000
84	A	49	ILE	0	0.055	-0.119	30.424	-0.006	-0.006	0.000	0.000	0.000	0.000
85	A	49	ILE	0	-0.041	0.129	32.664	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	50	GLY	0	0.074	-0.076	28.960	0.002	0.002	0.000	0.000	0.000	0.000
87	A	51	ALA	0	0.155	0.016	24.703	0.017	0.017	0.000	0.000	0.000	0.000
88	A	51	ALA	0	-0.094	0.095	23.676	-0.006	-0.006	0.000	0.000	0.000	0.000
89	A	52	ASP	0	0.012	-0.134	23.248	0.003	0.003	0.000	0.000	0.000	0.000
90	A	52	ASP	-1	-0.883	-0.827	24.608	-0.083	-0.083	0.000	0.000	0.000	0.000
91	A	53	ARG	0	0.106	-0.082	24.210	0.014	0.014	0.000	0.000	0.000	0.000
92	A	53	ARG	1	0.865	1.089	28.250	0.020	0.020	0.000	0.000	0.000	0.000
93	A	54	VAL	0	0.064	-0.126	25.393	0.021	0.021	0.000	0.000	0.000	0.000
94	A	54	VAL	0	-0.068	0.104	23.788	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	55	ALA	0	0.129	-0.081	21.062	0.024	0.024	0.000	0.000	0.000	0.000
96	A	55	ALA	0	-0.071	0.110	20.054	-0.006	-0.006	0.000	0.000	0.000	0.000
97	A	56	VAL	0	0.077	-0.114	21.315	0.026	0.026	0.000	0.000	0.000	0.000
98	A	56	VAL	0	-0.078	0.119	22.882	0.000	0.000	0.000	0.000	0.000	0.000
99	A	57	MET	0	0.096	-0.095	23.242	0.024	0.024	0.000	0.000	0.000	0.000
100	A	57	MET	0	-0.118	0.092	26.232	0.000	0.000	0.000	0.000	0.000	0.000
101	A	58	ALA	0	0.093	-0.085	21.864	0.021	0.021	0.000	0.000	0.000	0.000
102	A	58	ALA	0	-0.056	0.099	21.248	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	59	ALA	0	0.077	-0.119	19.759	0.034	0.034	0.000	0.000	0.000	0.000
104	A	59	ALA	0	-0.066	0.109	19.429	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	60	LEU	0	0.072	-0.111	20.587	0.038	0.038	0.000	0.000	0.000	0.000
106	A	60	LEU	0	-0.084	0.117	24.909	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	61	ASN	0	0.118	-0.077	23.760	0.018	0.018	0.000	0.000	0.000	0.000
108	A	61	ASN	0	-0.121	0.072	23.805	-0.018	-0.018	0.000	0.000	0.000	0.000
109	A	62	ILE	0	0.064	-0.090	19.861	0.004	0.004	0.000	0.000	0.000	0.000
110	A	62	ILE	0	-0.054	0.106	17.061	0.004	0.004	0.000	0.000	0.000	0.000
111	A	63	THR	0	0.047	-0.111	20.782	0.044	0.044	0.000	0.000	0.000	0.000
112	A	63	THR	0	-0.056	0.059	20.621	0.006	0.006	0.000	0.000	0.000	0.000
113	A	64	HIS	0	0.079	-0.079	21.614	0.018	0.018	0.000	0.000	0.000	0.000
114	A	64	HIS	0	-0.093	0.094	25.873	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	65	ASP	0	0.104	-0.103	23.518	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	65	ASP	-1	-0.967	-0.832	22.613	0.207	0.207	0.000	0.000	0.000	0.000
117	A	66	LEU	0	-0.006	-0.121	20.294	0.004	0.004	0.000	0.000	0.000	0.000
118	A	66	LEU	0	-0.053	0.119	17.325	0.009	0.009	0.000	0.000	0.000	0.000
119	A	67	LEU	0	0.089	-0.106	21.597	0.033	0.033	0.000	0.000	0.000	0.000
120	A	67	LEU	0	-0.055	0.124	23.527	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	68	HIS	0	0.172	-0.058	24.337	0.004	0.004	0.000	0.000	0.000	0.000
122	A	68	HIS	0	-0.128	0.091	26.638	0.005	0.005	0.000	0.000	0.000	0.000
123	A	69	ARG	0	0.070	-0.079	23.263	-0.010	-0.010	0.000	0.000	0.000	0.000
124	A	69	ARG	1	0.803	0.996	21.570	-0.283	-0.283	0.000	0.000	0.000	0.000
125	A	70	LYS	0	0.099	-0.073	23.297	0.016	0.016	0.000	0.000	0.000	0.000
126	A	70	LYS	1	0.742	0.979	22.236	-0.303	-0.303	0.000	0.000	0.000	0.000
127	A	71	GLU	0	0.070	-0.126	23.971	0.012	0.012	0.000	0.000	0.000	0.000
128	A	71	GLU	-1	-1.016	-0.844	28.088	0.178	0.178	0.000	0.000	0.000	0.000
129	A	72	ARG	0	0.107	-0.084	27.430	-0.011	-0.011	0.000	0.000	0.000	0.000
130	A	72	ARG	1	0.764	0.968	26.618	-0.283	-0.283	0.000	0.000	0.000	0.000
131	A	73	LEU	0	0.075	-0.124	24.561	-0.016	-0.016	0.000	0.000	0.000	0.000
132	A	73	LEU	0	-0.109	0.113	21.874	0.007	0.007	0.000	0.000	0.000	0.000
133	A	74	ASP	0	0.118	-0.126	26.069	0.008	0.008	0.000	0.000	0.000	0.000
134	A	74	ASP	-1	-0.909	-0.772	25.856	0.290	0.290	0.000	0.000	0.000	0.000
135	A	75	GLN	0	0.059	-0.097	27.938	-0.010	-0.010	0.000	0.000	0.000	0.000
136	A	75	GLN	0	-0.089	0.109	31.064	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	76	GLU	0	0.094	-0.097	29.642	-0.016	-0.016	0.000	0.000	0.000	0.000
138	A	76	GLU	-1	-0.879	-0.763	28.294	0.281	0.281	0.000	0.000	0.000	0.000
139	A	77	SER	0	0.063	-0.082	28.005	-0.008	-0.008	0.000	0.000	0.000	0.000
140	A	77	SER	0	-0.041	0.079	27.032	0.000	0.000	0.000	0.000	0.000	0.000
141	A	78	SER	0	0.006	-0.103	29.189	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	78	SER	0	-0.009	0.090	32.062	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	79	SER	0	0.006	-0.095	32.426	-0.013	-0.013	0.000	0.000	0.000	0.000
144	A	79	SER	0	-0.060	0.071	33.644	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	80	THR	0	-0.014	-0.101	31.859	-0.016	-0.016	0.000	0.000	0.000	0.000
146	A	80	THR	0	-0.062	0.074	30.871	0.002	0.002	0.000	0.000	0.000	0.000
147	A	81	ARG	0	0.136	-0.081	32.410	-0.007	-0.007	0.000	0.000	0.000	0.000
148	A	81	ARG	1	0.829	1.050	31.885	-0.193	-0.193	0.000	0.000	0.000	0.000
149	A	82	GLU	0	0.000	-0.118	33.604	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	82	GLU	-1	-0.854	-0.756	36.335	0.163	0.163	0.000	0.000	0.000	0.000
151	A	83	ARG	0	0.176	-0.044	36.597	-0.012	-0.012	0.000	0.000	0.000	0.000
152	A	83	ARG	1	0.792	1.023	36.685	-0.157	-0.157	0.000	0.000	0.000	0.000
153	A	84	VAL	0	0.039	-0.142	35.514	-0.012	-0.012	0.000	0.000	0.000	0.000
154	A	84	VAL	0	-0.084	0.116	33.682	0.002	0.002	0.000	0.000	0.000	0.000
155	A	85	ARG	0	0.119	-0.072	36.967	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	85	ARG	1	0.772	0.993	37.514	-0.152	-0.152	0.000	0.000	0.000	0.000
157	A	86	GLU	0	0.104	-0.094	38.829	-0.007	-0.007	0.000	0.000	0.000	0.000
158	A	86	GLU	-1	-0.905	-0.783	40.995	0.142	0.142	0.000	0.000	0.000	0.000
159	A	87	LEU	0	0.022	-0.128	40.498	-0.010	-0.010	0.000	0.000	0.000	0.000
160	A	87	LEU	0	-0.090	0.084	38.816	0.001	0.001	0.000	0.000	0.000	0.000
161	A	88	LEU	0	0.069	-0.110	40.008	-0.007	-0.007	0.000	0.000	0.000	0.000
162	A	88	LEU	0	-0.063	0.102	36.666	0.001	0.001	0.000	0.000	0.000	0.000
163	A	89	ASP	0	0.102	-0.075	41.228	-0.004	-0.004	0.000	0.000	0.000	0.000
164	A	89	ASP	-1	-0.898	-0.789	43.584	0.116	0.116	0.000	0.000	0.000	0.000
165	A	90	ARG	0	0.069	-0.110	44.156	-0.007	-0.007	0.000	0.000	0.000	0.000
166	A	90	ARG	1	0.807	0.996	44.821	-0.125	-0.125	0.000	0.000	0.000	0.000
167	A	91	VAL	0	0.047	-0.078	44.021	-0.007	-0.007	0.000	0.000	0.000	0.000
168	A	91	VAL	0	-0.112	0.091	42.390	0.001	0.001	0.000	0.000	0.000	0.000
169	A	92	ASP	0	0.082	-0.100	45.050	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	92	ASP	-1	-0.991	-0.849	44.948	0.113	0.113	0.000	0.000	0.000	0.000
171	A	93	ARG	0	0.110	-0.083	46.568	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	93	ARG	1	0.715	0.944	47.799	-0.106	-0.106	0.000	0.000	0.000	0.000
173	A	94	ALA	0	0.065	-0.082	49.044	-0.006	-0.006	0.000	0.000	0.000	0.000
174	A	94	ALA	0	-0.084	0.083	48.672	0.001	0.001	0.000	0.000	0.000	0.000
175	A	95	LEU	0	0.010	-0.139	48.976	-0.004	-0.004	0.000	0.000	0.000	0.000
176	A	95	LEU	0	-0.106	0.099	45.896	0.001	0.001	0.000	0.000	0.000	0.000
177	A	96	ALA	0	0.078	-0.083	50.274	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	96	ALA	0	-0.096	0.098	51.358	0.000	0.000	0.000	0.000	0.000	0.000
179	A	97	ASN	0	-0.104	-0.120	52.601	-0.005	-0.005	0.000	0.000	0.000	0.000
180	A	97	ASN	0	-0.004	-0.012	54.280	-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)