FMO DATABASE

FMODB ID: 9M282

Calculation Name: 1TS9-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1TS9

Chain ID: A

ChEMBL ID:

UniProt ID: O28362

Base Structure: X-ray

Registration Date: 2025-07-08

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	184
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-751335.586599
FMO2-HF: Nuclear repulsion	711617.169951
FMO2-HF: Total energy	-39718.416648
FMO2-MP2: Total energy	-39832.938403

3D Structure Molmil

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:5:LEU)

Summations of interaction energy for fragment #1(A:5:LEU)

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.
-7.047	-3.14	0.245	-1.849	-2.304	0.009

Interaction energy analysis for fragmet #1(A:5:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.166 / q_NPA : 0.036

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	6	GLN	0	-0.077	0.100	3.822	-0.465	-0.111	-0.001	-0.089	-0.264	0.000
5	A	7	GLY	0	0.010	-0.091	3.388	-3.409	-0.949	0.021	-1.393	-1.088	0.009
6	A	8	VAL	0	0.114	-0.012	3.187	-1.076	-0.687	0.010	-0.105	-0.294	0.000
7	A	8	VAL	0	-0.078	0.112	2.564	-0.447	0.040	0.221	-0.209	-0.500	0.000
8	A	9	GLU	0	0.114	-0.038	4.829	0.042	0.131	-0.002	-0.022	-0.066	0.000
9	A	9	GLU	-1	-0.983	-0.895	5.842	-1.039	-1.039	0.000	0.000	0.000	0.000
10	A	10	LEU	0	-0.030	-0.128	6.758	-0.062	-0.062	0.000	0.000	0.000	0.000
11	A	10	LEU	0	-0.036	0.108	8.338	0.055	0.055	0.000	0.000	0.000	0.000
12	A	11	ILE	0	0.072	-0.095	8.304	-0.005	-0.005	0.000	0.000	0.000	0.000
13	A	11	ILE	0	-0.067	0.098	7.669	0.007	0.007	0.000	0.000	0.000	0.000
14	A	12	ALA	0	0.097	-0.107	9.884	0.027	0.027	0.000	0.000	0.000	0.000
15	A	12	ALA	0	-0.085	0.115	10.395	-0.020	-0.020	0.000	0.000	0.000	0.000
16	A	13	ARG	0	0.075	-0.084	11.150	-0.016	-0.016	0.000	0.000	0.000	0.000
17	A	13	ARG	1	0.804	1.038	11.585	0.088	0.088	0.000	0.000	0.000	0.000
18	A	14	ASP	0	0.002	-0.102	13.012	0.082	0.082	0.000	0.000	0.000	0.000
19	A	14	ASP	-1	-0.864	-0.806	17.702	-0.026	-0.026	0.000	0.000	0.000	0.000
20	A	15	TRP	0	0.018	-0.144	15.340	-0.030	-0.030	0.000	0.000	0.000	0.000
21	A	15	TRP	0	-0.138	0.046	11.961	0.049	0.049	0.000	0.000	0.000	0.000
22	A	16	ILE	0	0.148	-0.125	16.462	0.029	0.029	0.000	0.000	0.000	0.000
23	A	16	ILE	0	-0.086	0.148	20.212	0.001	0.001	0.000	0.000	0.000	0.000
24	A	17	GLY	0	-0.027	-0.099	18.659	-0.028	-0.028	0.000	0.000	0.000	0.000
25	A	18	LEU	0	-0.007	-0.027	16.093	-0.023	-0.023	0.000	0.000	0.000	0.000
26	A	18	LEU	0	-0.087	0.087	13.366	0.008	0.008	0.000	0.000	0.000	0.000
27	A	19	MET	0	0.194	-0.054	17.301	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	19	MET	0	-0.111	0.108	18.050	0.001	0.001	0.000	0.000	0.000	0.000
29	A	20	VAL	0	-0.003	-0.147	16.664	0.058	0.058	0.000	0.000	0.000	0.000
30	A	20	VAL	0	-0.035	0.114	16.142	0.008	0.008	0.000	0.000	0.000	0.000
31	A	21	GLU	0	0.198	-0.079	17.821	-0.048	-0.048	0.000	0.000	0.000	0.000
32	A	21	GLU	-1	-0.946	-0.823	18.943	0.312	0.312	0.000	0.000	0.000	0.000
33	A	22	VAL	0	-0.015	-0.140	18.579	0.067	0.067	0.000	0.000	0.000	0.000
34	A	22	VAL	0	-0.062	0.130	21.256	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	23	VAL	0	0.014	-0.098	19.269	-0.035	-0.035	0.000	0.000	0.000	0.000
36	A	23	VAL	0	-0.119	0.070	17.227	0.013	0.013	0.000	0.000	0.000	0.000
37	A	24	GLU	0	0.089	-0.134	20.242	-0.018	-0.018	0.000	0.000	0.000	0.000
38	A	24	GLU	-1	-0.885	-0.756	18.714	0.459	0.459	0.000	0.000	0.000	0.000
39	A	25	SER	0	0.049	-0.098	21.235	0.018	0.018	0.000	0.000	0.000	0.000
40	A	25	SER	0	-0.004	0.052	23.305	-0.005	-0.005	0.000	0.000	0.000	0.000
41	A	26	PRO	0	-0.058	-0.087	23.726	-0.008	-0.008	0.000	0.000	0.000	0.000
42	A	27	ASN	0	0.154	0.060	26.601	-0.014	-0.014	0.000	0.000	0.000	0.000
43	A	27	ASN	0	-0.149	0.048	27.575	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	28	HIS	0	0.124	-0.092	27.752	0.010	0.010	0.000	0.000	0.000	0.000
45	A	28	HIS	0	-0.040	0.110	29.001	-0.006	-0.006	0.000	0.000	0.000	0.000
46	A	29	SER	0	0.063	-0.092	28.504	0.011	0.011	0.000	0.000	0.000	0.000
47	A	29	SER	0	-0.042	0.087	30.984	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	30	GLU	0	0.003	-0.123	26.284	-0.009	-0.009	0.000	0.000	0.000	0.000
49	A	30	GLU	-1	-0.830	-0.753	25.412	0.189	0.189	0.000	0.000	0.000	0.000
50	A	31	VAL	0	0.083	-0.122	24.434	0.013	0.013	0.000	0.000	0.000	0.000
51	A	31	VAL	0	-0.054	0.131	24.024	0.002	0.002	0.000	0.000	0.000	0.000
52	A	32	GLY	0	-0.024	-0.097	24.010	-0.018	-0.018	0.000	0.000	0.000	0.000
53	A	33	ILE	0	0.081	-0.006	25.257	-0.010	-0.010	0.000	0.000	0.000	0.000
54	A	33	ILE	0	-0.099	0.100	24.254	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	34	LYS	0	0.107	-0.110	22.417	0.029	0.029	0.000	0.000	0.000	0.000
56	A	34	LYS	1	0.820	1.068	20.755	-0.226	-0.226	0.000	0.000	0.000	0.000
57	A	35	GLY	0	-0.015	-0.118	22.021	-0.023	-0.023	0.000	0.000	0.000	0.000
58	A	36	GLU	0	0.154	-0.011	21.371	0.035	0.035	0.000	0.000	0.000	0.000
59	A	36	GLU	-1	-0.976	-0.816	21.273	0.047	0.047	0.000	0.000	0.000	0.000
60	A	37	VAL	0	0.037	-0.144	20.392	-0.009	-0.009	0.000	0.000	0.000	0.000
61	A	37	VAL	0	-0.135	0.105	18.607	0.006	0.006	0.000	0.000	0.000	0.000
62	A	38	VAL	0	0.058	-0.116	21.722	-0.015	-0.015	0.000	0.000	0.000	0.000
63	A	38	VAL	0	-0.064	0.135	25.440	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	39	ASP	0	0.145	-0.113	23.772	-0.016	-0.016	0.000	0.000	0.000	0.000
65	A	39	ASP	-1	-0.987	-0.828	25.405	0.050	0.050	0.000	0.000	0.000	0.000
66	A	40	GLU	0	0.076	-0.161	21.027	0.022	0.022	0.000	0.000	0.000	0.000
67	A	40	GLU	-1	-0.856	-0.729	17.860	0.151	0.151	0.000	0.000	0.000	0.000
68	A	41	THR	0	-0.019	-0.067	22.495	-0.019	-0.019	0.000	0.000	0.000	0.000
69	A	41	THR	0	-0.035	0.066	24.921	0.004	0.004	0.000	0.000	0.000	0.000
70	A	42	GLN	0	0.218	-0.088	21.410	0.017	0.017	0.000	0.000	0.000	0.000
71	A	42	GLN	0	-0.140	0.111	21.936	-0.016	-0.016	0.000	0.000	0.000	0.000
72	A	43	ASN	0	-0.020	-0.095	21.271	0.022	0.022	0.000	0.000	0.000	0.000
73	A	43	ASN	0	-0.104	0.060	24.273	0.007	0.007	0.000	0.000	0.000	0.000
74	A	44	THR	0	0.044	-0.082	23.275	0.018	0.018	0.000	0.000	0.000	0.000
75	A	44	THR	0	-0.002	0.073	25.103	-0.007	-0.007	0.000	0.000	0.000	0.000
76	A	45	LEU	0	0.064	-0.087	21.331	-0.014	-0.014	0.000	0.000	0.000	0.000
77	A	45	LEU	0	-0.025	0.134	18.044	0.003	0.003	0.000	0.000	0.000	0.000
78	A	46	LYS	0	0.108	-0.072	22.498	0.009	0.009	0.000	0.000	0.000	0.000
79	A	46	LYS	1	0.864	1.065	25.809	-0.072	-0.072	0.000	0.000	0.000	0.000
80	A	47	ILE	0	0.065	-0.110	24.109	-0.008	-0.008	0.000	0.000	0.000	0.000
81	A	47	ILE	0	-0.085	0.104	21.745	0.005	0.005	0.000	0.000	0.000	0.000
82	A	48	MET	0	0.169	-0.073	24.928	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	48	MET	0	-0.070	0.127	26.240	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	49	THR	0	-0.029	-0.085	26.072	0.009	0.009	0.000	0.000	0.000	0.000
85	A	49	THR	0	-0.079	0.010	26.420	0.000	0.000	0.000	0.000	0.000	0.000
86	A	50	GLU	0	0.118	-0.117	27.807	-0.010	-0.010	0.000	0.000	0.000	0.000
87	A	50	GLU	-1	-1.027	-0.845	27.820	0.108	0.108	0.000	0.000	0.000	0.000
88	A	51	LYS	0	0.017	-0.085	29.820	-0.009	-0.009	0.000	0.000	0.000	0.000
89	A	51	LYS	1	0.875	1.070	32.678	-0.090	-0.090	0.000	0.000	0.000	0.000
90	A	52	GLY	0	0.068	-0.097	31.297	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	53	LEU	0	0.049	-0.033	29.601	0.003	0.003	0.000	0.000	0.000	0.000
92	A	53	LEU	0	-0.031	0.145	29.803	0.000	0.000	0.000	0.000	0.000	0.000
93	A	54	LYS	0	0.022	-0.126	28.058	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	54	LYS	1	0.912	1.102	27.159	-0.112	-0.112	0.000	0.000	0.000	0.000
95	A	55	VAL	0	0.092	-0.086	26.848	0.002	0.002	0.000	0.000	0.000	0.000
96	A	55	VAL	0	-0.055	0.116	27.239	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	56	VAL	0	0.027	-0.138	24.073	-0.008	-0.008	0.000	0.000	0.000	0.000
98	A	56	VAL	0	-0.052	0.140	22.716	0.003	0.003	0.000	0.000	0.000	0.000
99	A	57	ALA	0	0.164	-0.088	23.580	0.001	0.001	0.000	0.000	0.000	0.000
100	A	57	ALA	0	-0.079	0.104	24.915	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	58	LYS	0	0.028	-0.131	20.036	0.014	0.014	0.000	0.000	0.000	0.000
102	A	58	LYS	1	0.692	1.000	18.304	-0.179	-0.179	0.000	0.000	0.000	0.000
103	A	59	ARG	0	0.108	-0.076	19.905	0.037	0.037	0.000	0.000	0.000	0.000
104	A	59	ARG	1	0.864	1.075	21.915	-0.157	-0.157	0.000	0.000	0.000	0.000
105	A	60	GLY	0	0.019	-0.093	20.648	-0.020	-0.020	0.000	0.000	0.000	0.000
106	A	61	ARG	0	0.024	-0.015	20.174	0.003	0.003	0.000	0.000	0.000	0.000
107	A	61	ARG	1	0.745	1.006	20.007	-0.209	-0.209	0.000	0.000	0.000	0.000
108	A	62	THR	0	0.010	-0.074	16.418	0.027	0.027	0.000	0.000	0.000	0.000
109	A	62	THR	0	-0.123	-0.013	15.081	0.015	0.015	0.000	0.000	0.000	0.000
110	A	63	PHE	0	0.090	-0.102	15.384	-0.044	-0.044	0.000	0.000	0.000	0.000
111	A	63	PHE	0	-0.058	0.111	15.190	-0.015	-0.015	0.000	0.000	0.000	0.000
112	A	64	ARG	0	0.071	-0.052	14.028	0.135	0.135	0.000	0.000	0.000	0.000
113	A	64	ARG	1	0.832	1.005	14.980	-0.416	-0.416	0.000	0.000	0.000	0.000
114	A	65	VAL	0	0.054	-0.129	12.927	-0.117	-0.117	0.000	0.000	0.000	0.000
115	A	65	VAL	0	-0.061	0.129	11.857	0.006	0.006	0.000	0.000	0.000	0.000
116	A	66	TRP	0	0.114	-0.091	12.245	0.182	0.182	0.000	0.000	0.000	0.000
117	A	66	TRP	0	-0.154	0.093	15.379	0.001	0.001	0.000	0.000	0.000	0.000
118	A	67	TYR	0	0.116	-0.108	10.491	-0.110	-0.110	0.000	0.000	0.000	0.000
119	A	67	TYR	0	-0.081	0.087	7.468	-0.007	-0.007	0.000	0.000	0.000	0.000
120	A	68	LYS	0	-0.002	-0.100	9.701	0.169	0.169	0.000	0.000	0.000	0.000
121	A	68	LYS	1	0.848	1.042	8.335	0.632	0.632	0.000	0.000	0.000	0.000
122	A	69	GLY	0	0.123	-0.072	9.928	-0.073	-0.073	0.000	0.000	0.000	0.000
123	A	70	LYS	0	0.061	0.025	9.150	-0.062	-0.062	0.000	0.000	0.000	0.000
124	A	70	LYS	1	0.845	1.043	4.799	-0.396	-0.353	-0.001	-0.008	-0.033	0.000
125	A	71	ILE	0	0.126	-0.094	10.670	-0.082	-0.082	0.000	0.000	0.000	0.000
126	A	71	ILE	0	-0.070	0.116	13.082	-0.011	-0.011	0.000	0.000	0.000	0.000
127	A	72	MET	0	0.011	-0.092	8.564	0.024	0.024	0.000	0.000	0.000	0.000
128	A	72	MET	0	-0.113	0.101	6.586	0.034	0.034	0.000	0.000	0.000	0.000
129	A	73	ARG	0	0.126	-0.099	10.009	-0.204	-0.204	0.000	0.000	0.000	0.000
130	A	73	ARG	1	0.843	1.055	11.980	-0.648	-0.648	0.000	0.000	0.000	0.000
131	A	74	ILE	0	0.043	-0.124	10.523	0.218	0.218	0.000	0.000	0.000	0.000
132	A	74	ILE	0	-0.051	0.125	8.580	0.014	0.014	0.000	0.000	0.000	0.000
133	A	75	LYS	0	0.094	-0.096	11.732	-0.100	-0.100	0.000	0.000	0.000	0.000
134	A	75	LYS	1	0.890	1.082	13.834	-0.532	-0.532	0.000	0.000	0.000	0.000
135	A	76	GLY	0	0.042	-0.095	14.259	0.009	0.009	0.000	0.000	0.000	0.000
136	A	77	ASP	0	0.104	-0.017	16.801	-0.032	-0.032	0.000	0.000	0.000	0.000
137	A	77	ASP	-1	-0.958	-0.830	16.952	0.297	0.297	0.000	0.000	0.000	0.000
138	A	78	LEU	0	-0.014	-0.139	12.787	-0.050	-0.050	0.000	0.000	0.000	0.000
139	A	78	LEU	0	-0.088	0.105	10.320	0.023	0.023	0.000	0.000	0.000	0.000
140	A	79	ILE	0	0.039	-0.126	14.013	-0.022	-0.022	0.000	0.000	0.000	0.000
141	A	79	ILE	0	-0.073	0.115	12.893	0.003	0.003	0.000	0.000	0.000	0.000
142	A	80	ASN	0	0.155	-0.024	15.332	-0.037	-0.037	0.000	0.000	0.000	0.000
143	A	80	ASN	0	-0.125	0.042	19.105	0.017	0.017	0.000	0.000	0.000	0.000
144	A	81	PHE	0	0.076	-0.160	18.491	-0.011	-0.011	0.000	0.000	0.000	0.000
145	A	81	PHE	0	-0.078	0.108	16.303	-0.005	-0.005	0.000	0.000	0.000	0.000
146	A	82	ARG	0	0.070	-0.109	19.315	0.004	0.004	0.000	0.000	0.000	0.000
147	A	82	ARG	1	0.934	1.118	21.983	-0.043	-0.043	0.000	0.000	0.000	0.000
148	A	83	PRO	0	0.075	-0.082	17.846	0.010	0.010	0.000	0.000	0.000	0.000
149	A	84	GLU	0	0.146	0.008	17.149	-0.010	-0.010	0.000	0.000	0.000	0.000
150	A	84	GLU	-1	-0.984	-0.843	20.731	0.002	0.002	0.000	0.000	0.000	0.000
151	A	85	ASP	0	0.094	-0.106	17.798	-0.020	-0.020	0.000	0.000	0.000	0.000
152	A	85	ASP	-1	-0.966	-0.823	18.253	0.105	0.105	0.000	0.000	0.000	0.000
153	A	86	ARG	0	0.086	-0.135	14.924	0.011	0.011	0.000	0.000	0.000	0.000
154	A	86	ARG	1	0.746	1.032	13.074	-0.173	-0.173	0.000	0.000	0.000	0.000
155	A	87	ILE	0	0.082	-0.103	13.017	0.026	0.026	0.000	0.000	0.000	0.000
156	A	87	ILE	0	-0.055	0.141	13.560	-0.006	-0.006	0.000	0.000	0.000	0.000
157	A	88	LYS	0	0.098	-0.089	12.660	-0.032	-0.032	0.000	0.000	0.000	0.000
158	A	88	LYS	1	0.897	1.084	15.981	-0.006	-0.006	0.000	0.000	0.000	0.000
159	A	89	ARG	0	0.001	-0.162	13.198	-0.008	-0.008	0.000	0.000	0.000	0.000
160	A	89	ARG	1	0.835	1.083	13.008	-0.168	-0.168	0.000	0.000	0.000	0.000
161	A	90	GLY	0	0.020	-0.084	9.453	0.086	0.086	0.000	0.000	0.000	0.000
162	A	91	LEU	0	0.150	0.005	8.312	0.035	0.035	0.000	0.000	0.000	0.000
163	A	91	LEU	0	-0.081	0.116	9.508	0.001	0.001	0.000	0.000	0.000	0.000
164	A	92	MET	0	0.072	-0.095	9.625	-0.011	-0.011	0.000	0.000	0.000	0.000
165	A	92	MET	0	-0.113	0.078	12.149	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	93	MET	0	0.088	-0.110	7.987	-0.036	-0.036	0.000	0.000	0.000	0.000
167	A	93	MET	0	-0.071	0.109	7.102	-0.019	-0.019	0.000	0.000	0.000	0.000
168	A	94	LEU	0	0.140	-0.088	5.341	0.282	0.282	0.000	0.000	0.000	0.000
169	A	94	LEU	0	-0.099	0.101	4.954	-0.045	-0.045	0.000	0.000	0.000	0.000
170	A	95	LYS	0	0.045	-0.125	6.327	0.016	0.016	0.000	0.000	0.000	0.000
171	A	95	LYS	1	0.882	1.082	10.409	0.024	0.024	0.000	0.000	0.000	0.000
172	A	96	ARG	0	0.100	-0.067	9.336	-0.053	-0.053	0.000	0.000	0.000	0.000
173	A	96	ARG	1	0.828	1.042	8.894	-0.393	-0.393	0.000	0.000	0.000	0.000
174	A	97	ALA	0	0.071	-0.079	4.779	-0.133	-0.108	-0.002	-0.004	-0.019	0.000
175	A	97	ALA	0	-0.081	0.094	4.126	0.045	0.105	-0.001	-0.019	-0.040	0.000
176	A	98	LYS	0	-0.022	-0.143	5.827	0.004	0.004	0.000	0.000	0.000	0.000
177	A	98	LYS	1	0.822	1.051	4.891	0.628	0.628	0.000	0.000	0.000	0.000
178	A	99	GLY	0	0.049	-0.061	7.781	-0.094	-0.094	0.000	0.000	0.000	0.000
179	A	100	VAL	0	0.099	-0.008	10.770	-0.030	-0.030	0.000	0.000	0.000	0.000
180	A	100	VAL	0	-0.124	0.099	10.348	-0.014	-0.014	0.000	0.000	0.000	0.000
181	A	101	TRP	0	0.034	-0.109	12.338	0.040	0.040	0.000	0.000	0.000	0.000
182	A	101	TRP	0	0.007	0.131	16.616	0.004	0.004	0.000	0.000	0.000	0.000
183	A	102	ILE	0	-0.134	-0.168	13.037	0.016	0.016	0.000	0.000	0.000	0.000
184	A	102	ILE	0	0.093	0.058	16.160	-0.001	-0.001	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:5:LEU)