FMO DATABASE

FMODB ID: L76N9

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	OptAll
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	-751760.396036
FMO2-HF: Nuclear repulsion	712040.244874
FMO2-HF: Total energy	-39720.151162
FMO2-MP2: Total energy	-39834.606184

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.
-4.721	-1.425	0.078	-1.542	-1.834	0.005

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 : 0.177 / q_NPA : 0.043

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	-0.058	0.110	4.276	-0.049	0.316	-0.001	-0.115	-0.250	0.000
5	A	7	GLY	0	0.001	-0.098	3.189	-2.865	-0.865	0.010	-1.089	-0.921	0.005
6	A	8	VAL	0	0.113	-0.010	3.586	-0.438	-0.041	0.004	-0.143	-0.259	0.000
7	A	8	VAL	0	-0.098	0.113	3.180	-0.353	0.079	0.068	-0.168	-0.331	0.000
8	A	9	GLU	0	0.127	-0.084	5.060	0.193	0.193	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.856	-0.745	6.092	-1.180	-1.180	0.000	0.000	0.000	0.000
10	A	10	LEU	0	-0.001	-0.113	7.061	-0.006	-0.006	0.000	0.000	0.000	0.000
11	A	10	LEU	0	-0.031	0.109	8.049	0.062	0.062	0.000	0.000	0.000	0.000
12	A	11	ILE	0	0.095	-0.078	8.504	0.070	0.070	0.000	0.000	0.000	0.000
13	A	11	ILE	0	-0.095	0.083	7.846	0.005	0.005	0.000	0.000	0.000	0.000
14	A	12	ALA	0	0.122	-0.083	9.760	0.062	0.062	0.000	0.000	0.000	0.000
15	A	12	ALA	0	-0.110	0.088	10.165	-0.028	-0.028	0.000	0.000	0.000	0.000
16	A	13	ARG	0	0.071	-0.085	11.101	0.006	0.006	0.000	0.000	0.000	0.000
17	A	13	ARG	1	0.734	0.982	11.622	0.051	0.051	0.000	0.000	0.000	0.000
18	A	14	ASP	0	0.058	-0.086	13.070	0.058	0.058	0.000	0.000	0.000	0.000
19	A	14	ASP	-1	-0.846	-0.811	17.055	-0.049	-0.049	0.000	0.000	0.000	0.000
20	A	15	TRP	0	-0.025	-0.108	14.674	-0.019	-0.019	0.000	0.000	0.000	0.000
21	A	15	TRP	0	-0.134	0.036	11.840	0.046	0.046	0.000	0.000	0.000	0.000
22	A	16	ILE	0	0.148	-0.110	16.261	0.038	0.038	0.000	0.000	0.000	0.000
23	A	16	ILE	0	-0.085	0.133	20.044	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	17	GLY	0	0.009	-0.093	18.374	-0.027	-0.027	0.000	0.000	0.000	0.000
25	A	18	LEU	0	0.003	-0.024	16.008	-0.015	-0.015	0.000	0.000	0.000	0.000
26	A	18	LEU	0	-0.070	0.097	13.290	0.013	0.013	0.000	0.000	0.000	0.000
27	A	19	MET	0	0.151	-0.073	17.295	-0.013	-0.013	0.000	0.000	0.000	0.000
28	A	19	MET	0	-0.119	0.105	17.648	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	20	VAL	0	-0.014	-0.132	16.089	0.071	0.071	0.000	0.000	0.000	0.000
30	A	20	VAL	0	-0.040	0.109	15.556	0.004	0.004	0.000	0.000	0.000	0.000
31	A	21	GLU	0	0.237	-0.071	17.289	-0.048	-0.048	0.000	0.000	0.000	0.000
32	A	21	GLU	-1	-0.891	-0.779	18.009	0.400	0.400	0.000	0.000	0.000	0.000
33	A	22	VAL	0	-0.007	-0.125	17.906	0.065	0.065	0.000	0.000	0.000	0.000
34	A	22	VAL	0	-0.074	0.122	20.805	-0.004	-0.004	0.000	0.000	0.000	0.000
35	A	23	VAL	0	0.034	-0.097	18.328	-0.032	-0.032	0.000	0.000	0.000	0.000
36	A	23	VAL	0	-0.132	0.077	16.200	0.012	0.012	0.000	0.000	0.000	0.000
37	A	24	GLU	0	0.104	-0.121	19.533	-0.007	-0.007	0.000	0.000	0.000	0.000
38	A	24	GLU	-1	-0.807	-0.737	16.945	0.462	0.462	0.000	0.000	0.000	0.000
39	A	25	SER	0	0.048	-0.090	20.613	0.013	0.013	0.000	0.000	0.000	0.000
40	A	25	SER	0	-0.002	0.063	23.034	-0.006	-0.006	0.000	0.000	0.000	0.000
41	A	26	PRO	0	-0.087	-0.094	23.200	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	27	ASN	0	0.148	0.055	26.198	-0.012	-0.012	0.000	0.000	0.000	0.000
43	A	27	ASN	0	-0.135	0.066	27.313	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	28	HIS	0	0.117	-0.101	27.085	0.011	0.011	0.000	0.000	0.000	0.000
45	A	28	HIS	0	-0.029	0.117	27.619	-0.006	-0.006	0.000	0.000	0.000	0.000
46	A	29	SER	0	0.042	-0.090	27.912	0.012	0.012	0.000	0.000	0.000	0.000
47	A	29	SER	0	-0.057	0.064	30.450	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	30	GLU	0	0.023	-0.122	25.537	-0.008	-0.008	0.000	0.000	0.000	0.000
49	A	30	GLU	-1	-0.805	-0.715	24.634	0.174	0.174	0.000	0.000	0.000	0.000
50	A	31	VAL	0	0.085	-0.104	23.619	0.012	0.012	0.000	0.000	0.000	0.000
51	A	31	VAL	0	-0.068	0.127	22.856	0.002	0.002	0.000	0.000	0.000	0.000
52	A	32	GLY	0	-0.027	-0.120	23.043	-0.014	-0.014	0.000	0.000	0.000	0.000
53	A	33	ILE	0	0.078	0.011	24.312	-0.008	-0.008	0.000	0.000	0.000	0.000
54	A	33	ILE	0	-0.102	0.093	23.604	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	34	LYS	0	0.090	-0.118	21.813	0.025	0.025	0.000	0.000	0.000	0.000
56	A	34	LYS	1	0.764	1.031	20.009	-0.312	-0.312	0.000	0.000	0.000	0.000
57	A	35	GLY	0	0.006	-0.117	21.474	-0.024	-0.024	0.000	0.000	0.000	0.000
58	A	36	GLU	0	0.160	-0.007	20.813	0.038	0.038	0.000	0.000	0.000	0.000
59	A	36	GLU	-1	-0.955	-0.811	21.293	0.078	0.078	0.000	0.000	0.000	0.000
60	A	37	VAL	0	0.020	-0.126	19.913	-0.012	-0.012	0.000	0.000	0.000	0.000
61	A	37	VAL	0	-0.117	0.093	18.223	0.005	0.005	0.000	0.000	0.000	0.000
62	A	38	VAL	0	0.084	-0.103	21.215	-0.013	-0.013	0.000	0.000	0.000	0.000
63	A	38	VAL	0	-0.070	0.129	25.056	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	39	ASP	0	0.116	-0.090	23.629	-0.017	-0.017	0.000	0.000	0.000	0.000
65	A	39	ASP	-1	-0.898	-0.809	25.483	0.043	0.043	0.000	0.000	0.000	0.000
66	A	40	GLU	0	0.063	-0.137	20.742	0.022	0.022	0.000	0.000	0.000	0.000
67	A	40	GLU	-1	-0.831	-0.744	17.624	0.104	0.104	0.000	0.000	0.000	0.000
68	A	41	THR	0	-0.046	-0.079	22.203	-0.019	-0.019	0.000	0.000	0.000	0.000
69	A	41	THR	0	-0.034	0.055	24.700	0.001	0.001	0.000	0.000	0.000	0.000
70	A	42	GLN	0	0.247	-0.047	21.442	0.014	0.014	0.000	0.000	0.000	0.000
71	A	42	GLN	0	-0.108	0.106	22.054	-0.011	-0.011	0.000	0.000	0.000	0.000
72	A	43	ASN	0	0.000	-0.081	21.717	0.011	0.011	0.000	0.000	0.000	0.000
73	A	43	ASN	0	-0.059	0.074	24.528	0.008	0.008	0.000	0.000	0.000	0.000
74	A	44	THR	0	-0.014	-0.068	23.139	0.015	0.015	0.000	0.000	0.000	0.000
75	A	44	THR	0	0.027	0.063	24.876	-0.005	-0.005	0.000	0.000	0.000	0.000
76	A	45	LEU	0	0.113	-0.072	20.910	-0.016	-0.016	0.000	0.000	0.000	0.000
77	A	45	LEU	0	-0.047	0.118	17.668	0.004	0.004	0.000	0.000	0.000	0.000
78	A	46	LYS	0	0.092	-0.084	22.122	0.009	0.009	0.000	0.000	0.000	0.000
79	A	46	LYS	1	0.779	1.000	25.568	-0.059	-0.059	0.000	0.000	0.000	0.000
80	A	47	ILE	0	0.094	-0.091	23.789	-0.008	-0.008	0.000	0.000	0.000	0.000
81	A	47	ILE	0	-0.103	0.092	21.426	0.004	0.004	0.000	0.000	0.000	0.000
82	A	48	MET	0	0.154	-0.079	24.498	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	48	MET	0	-0.080	0.113	25.814	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	49	THR	0	-0.039	-0.096	25.488	0.012	0.012	0.000	0.000	0.000	0.000
85	A	49	THR	0	-0.065	0.010	25.593	0.001	0.001	0.000	0.000	0.000	0.000
86	A	50	GLU	0	0.127	-0.100	27.103	-0.012	-0.012	0.000	0.000	0.000	0.000
87	A	50	GLU	-1	-0.949	-0.816	27.077	0.153	0.153	0.000	0.000	0.000	0.000
88	A	51	LYS	0	-0.020	-0.086	29.263	-0.008	-0.008	0.000	0.000	0.000	0.000
89	A	51	LYS	1	0.803	1.017	30.619	-0.123	-0.123	0.000	0.000	0.000	0.000
90	A	52	GLY	0	0.079	-0.082	30.878	-0.007	-0.007	0.000	0.000	0.000	0.000
91	A	53	LEU	0	0.084	0.015	29.216	0.010	0.010	0.000	0.000	0.000	0.000
92	A	53	LEU	0	-0.041	0.125	29.158	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	54	LYS	0	0.008	-0.121	27.438	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	54	LYS	1	0.915	1.090	26.656	-0.122	-0.122	0.000	0.000	0.000	0.000
95	A	55	VAL	0	0.104	-0.075	26.144	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	55	VAL	0	-0.081	0.097	26.382	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	56	VAL	0	0.017	-0.132	23.539	-0.006	-0.006	0.000	0.000	0.000	0.000
98	A	56	VAL	0	-0.059	0.126	22.380	0.003	0.003	0.000	0.000	0.000	0.000
99	A	57	ALA	0	0.175	-0.087	23.394	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	57	ALA	0	-0.078	0.112	24.849	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	58	LYS	0	0.045	-0.118	19.964	0.020	0.020	0.000	0.000	0.000	0.000
102	A	58	LYS	1	0.640	0.969	18.129	-0.123	-0.123	0.000	0.000	0.000	0.000
103	A	59	ARG	0	0.145	-0.081	19.679	0.031	0.031	0.000	0.000	0.000	0.000
104	A	59	ARG	1	0.806	1.044	21.247	-0.113	-0.113	0.000	0.000	0.000	0.000
105	A	60	GLY	0	-0.014	-0.121	20.539	-0.015	-0.015	0.000	0.000	0.000	0.000
106	A	61	ARG	0	-0.007	-0.023	19.685	0.005	0.005	0.000	0.000	0.000	0.000
107	A	61	ARG	1	0.757	0.977	19.604	-0.180	-0.180	0.000	0.000	0.000	0.000
108	A	62	THR	0	0.017	-0.082	15.884	0.007	0.007	0.000	0.000	0.000	0.000
109	A	62	THR	0	-0.100	0.013	14.138	0.001	0.001	0.000	0.000	0.000	0.000
110	A	63	PHE	0	0.073	-0.086	14.933	-0.033	-0.033	0.000	0.000	0.000	0.000
111	A	63	PHE	0	-0.048	0.113	14.943	-0.016	-0.016	0.000	0.000	0.000	0.000
112	A	64	ARG	0	0.113	-0.058	13.358	0.107	0.107	0.000	0.000	0.000	0.000
113	A	64	ARG	1	0.786	0.977	13.743	-0.512	-0.512	0.000	0.000	0.000	0.000
114	A	65	VAL	0	0.051	-0.109	12.274	-0.128	-0.128	0.000	0.000	0.000	0.000
115	A	65	VAL	0	-0.051	0.115	11.216	0.004	0.004	0.000	0.000	0.000	0.000
116	A	66	TRP	0	0.095	-0.097	11.946	0.211	0.211	0.000	0.000	0.000	0.000
117	A	66	TRP	0	-0.115	0.101	14.922	0.007	0.007	0.000	0.000	0.000	0.000
118	A	67	TYR	0	0.119	-0.092	10.326	-0.143	-0.143	0.000	0.000	0.000	0.000
119	A	67	TYR	0	-0.103	0.053	7.969	0.036	0.036	0.000	0.000	0.000	0.000
120	A	68	LYS	0	0.022	-0.091	9.650	0.287	0.287	0.000	0.000	0.000	0.000
121	A	68	LYS	1	0.755	0.995	8.292	0.783	0.783	0.000	0.000	0.000	0.000
122	A	69	GLY	0	0.084	-0.089	9.919	0.039	0.039	0.000	0.000	0.000	0.000
123	A	70	LYS	0	0.060	0.037	8.875	-0.102	-0.102	0.000	0.000	0.000	0.000
124	A	70	LYS	1	0.835	1.014	6.075	-1.333	-1.333	0.000	0.000	0.000	0.000
125	A	71	ILE	0	0.099	-0.096	10.364	-0.117	-0.117	0.000	0.000	0.000	0.000
126	A	71	ILE	0	-0.075	0.103	12.644	-0.017	-0.017	0.000	0.000	0.000	0.000
127	A	72	MET	0	0.030	-0.098	8.033	0.139	0.139	0.000	0.000	0.000	0.000
128	A	72	MET	0	-0.113	0.095	6.533	0.026	0.026	0.000	0.000	0.000	0.000
129	A	73	ARG	0	0.103	-0.093	9.430	-0.212	-0.212	0.000	0.000	0.000	0.000
130	A	73	ARG	1	0.829	1.012	11.431	-0.599	-0.599	0.000	0.000	0.000	0.000
131	A	74	ILE	0	0.028	-0.103	9.724	0.208	0.208	0.000	0.000	0.000	0.000
132	A	74	ILE	0	-0.056	0.112	7.996	0.008	0.008	0.000	0.000	0.000	0.000
133	A	75	LYS	0	0.111	-0.097	11.209	-0.069	-0.069	0.000	0.000	0.000	0.000
134	A	75	LYS	1	0.814	1.052	13.660	-0.391	-0.391	0.000	0.000	0.000	0.000
135	A	76	GLY	0	0.003	-0.111	13.942	-0.009	-0.009	0.000	0.000	0.000	0.000
136	A	77	ASP	0	0.088	0.010	16.527	-0.039	-0.039	0.000	0.000	0.000	0.000
137	A	77	ASP	-1	-0.892	-0.817	16.414	0.259	0.259	0.000	0.000	0.000	0.000
138	A	78	LEU	0	0.012	-0.120	12.696	-0.044	-0.044	0.000	0.000	0.000	0.000
139	A	78	LEU	0	-0.054	0.103	10.281	0.013	0.013	0.000	0.000	0.000	0.000
140	A	79	ILE	0	0.018	-0.123	14.070	-0.042	-0.042	0.000	0.000	0.000	0.000
141	A	79	ILE	0	-0.065	0.121	12.809	0.002	0.002	0.000	0.000	0.000	0.000
142	A	80	ASN	0	0.151	-0.031	15.533	-0.025	-0.025	0.000	0.000	0.000	0.000
143	A	80	ASN	0	-0.144	0.045	19.410	0.020	0.020	0.000	0.000	0.000	0.000
144	A	81	PHE	0	0.039	-0.142	18.566	-0.008	-0.008	0.000	0.000	0.000	0.000
145	A	81	PHE	0	-0.095	0.092	16.545	-0.008	-0.008	0.000	0.000	0.000	0.000
146	A	82	ARG	0	0.101	-0.112	19.363	0.006	0.006	0.000	0.000	0.000	0.000
147	A	82	ARG	1	0.817	1.059	21.380	0.016	0.016	0.000	0.000	0.000	0.000
148	A	83	PRO	0	0.072	-0.078	17.769	0.000	0.000	0.000	0.000	0.000	0.000
149	A	84	GLU	0	0.105	0.021	17.238	-0.025	-0.025	0.000	0.000	0.000	0.000
150	A	84	GLU	-1	-0.866	-0.800	20.955	-0.043	-0.043	0.000	0.000	0.000	0.000
151	A	85	ASP	0	0.087	-0.088	18.134	-0.026	-0.026	0.000	0.000	0.000	0.000
152	A	85	ASP	-1	-0.939	-0.802	18.237	0.010	0.010	0.000	0.000	0.000	0.000
153	A	86	ARG	0	0.100	-0.118	14.657	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	86	ARG	1	0.765	1.021	13.198	-0.075	-0.075	0.000	0.000	0.000	0.000
155	A	87	ILE	0	0.094	-0.094	12.843	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	87	ILE	0	-0.057	0.136	13.553	-0.007	-0.007	0.000	0.000	0.000	0.000
157	A	88	LYS	0	0.115	-0.084	12.434	-0.059	-0.059	0.000	0.000	0.000	0.000
158	A	88	LYS	1	0.891	1.083	16.045	0.085	0.085	0.000	0.000	0.000	0.000
159	A	89	ARG	0	0.004	-0.151	12.943	-0.025	-0.025	0.000	0.000	0.000	0.000
160	A	89	ARG	1	0.777	1.013	13.091	-0.045	-0.045	0.000	0.000	0.000	0.000
161	A	90	GLY	0	0.045	-0.084	8.963	0.062	0.062	0.000	0.000	0.000	0.000
162	A	91	LEU	0	0.135	0.021	8.216	-0.039	-0.039	0.000	0.000	0.000	0.000
163	A	91	LEU	0	-0.083	0.109	10.199	0.000	0.000	0.000	0.000	0.000	0.000
164	A	92	MET	0	0.101	-0.102	9.942	-0.037	-0.037	0.000	0.000	0.000	0.000
165	A	92	MET	0	-0.122	0.078	12.248	0.012	0.012	0.000	0.000	0.000	0.000
166	A	93	MET	0	0.078	-0.111	8.133	-0.008	-0.008	0.000	0.000	0.000	0.000
167	A	93	MET	0	-0.082	0.104	7.317	-0.006	-0.006	0.000	0.000	0.000	0.000
168	A	94	LEU	0	0.106	-0.086	5.315	0.267	0.267	0.000	0.000	0.000	0.000
169	A	94	LEU	0	-0.106	0.093	5.222	-0.060	-0.060	0.000	0.000	0.000	0.000
170	A	95	LYS	0	0.062	-0.117	6.380	-0.064	-0.064	0.000	0.000	0.000	0.000
171	A	95	LYS	1	0.790	1.031	10.869	0.205	0.205	0.000	0.000	0.000	0.000
172	A	96	ARG	0	0.102	-0.056	9.313	-0.057	-0.057	0.000	0.000	0.000	0.000
173	A	96	ARG	1	0.831	1.035	9.230	-0.187	-0.187	0.000	0.000	0.000	0.000
174	A	97	ALA	0	0.081	-0.079	4.914	-0.144	-0.115	-0.002	-0.004	-0.024	0.000
175	A	97	ALA	0	-0.072	0.089	4.224	0.089	0.162	-0.001	-0.023	-0.049	0.000
176	A	98	LYS	0	-0.047	-0.147	5.681	-0.133	-0.133	0.000	0.000	0.000	0.000
177	A	98	LYS	1	0.832	1.061	5.336	1.265	1.265	0.000	0.000	0.000	0.000
178	A	99	GLY	0	0.085	-0.059	7.732	-0.052	-0.052	0.000	0.000	0.000	0.000
179	A	100	VAL	0	0.057	-0.021	10.914	0.017	0.017	0.000	0.000	0.000	0.000
180	A	100	VAL	0	-0.096	0.110	10.638	-0.014	-0.014	0.000	0.000	0.000	0.000
181	A	101	TRP	0	0.083	-0.087	12.571	0.009	0.009	0.000	0.000	0.000	0.000
182	A	101	TRP	0	0.009	0.137	16.843	0.003	0.003	0.000	0.000	0.000	0.000
183	A	102	ILE	0	-0.107	-0.160	13.505	0.007	0.007	0.000	0.000	0.000	0.000
184	A	102	ILE	0	0.113	0.064	16.772	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:LEU)