FMO DATABASE

FMODB ID: 1635Z

Calculation Name: 2ES9-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2ES9

Chain ID: A

ChEMBL ID:

UniProt ID: Q8ZRJ2

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	OptHSide
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	187
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-733943.036855
FMO2-HF: Nuclear repulsion	695207.011447
FMO2-HF: Total energy	-38736.025408
FMO2-MP2: Total energy	-38848.83445

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:11:THR)

Summations of interaction energy for fragment #1(A:11: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.
-5.725	-7.319	10.985	-3.443	-5.948	-0.049

Interaction energy analysis for fragmet #1(A:11:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.112 / q_NPA : 0.084

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	12	ALA	0	-0.062	0.114	4.544	-0.033	0.154	-0.001	-0.086	-0.100	0.000
5	A	13	ILE	0	0.067	-0.105	3.681	0.501	1.747	-0.003	-0.611	-0.632	0.002
6	A	13	ILE	0	-0.046	0.102	4.567	-0.158	-0.078	-0.001	-0.014	-0.065	0.000
7	A	14	GLU	0	0.063	-0.133	3.323	1.158	1.223	0.018	0.162	-0.245	-0.001
8	A	14	GLU	-1	-0.924	-0.802	1.915	-7.544	-11.003	10.096	-3.769	-2.868	-0.039
9	A	15	LYS	0	0.110	-0.098	4.074	0.275	0.533	-0.002	-0.084	-0.172	0.000
10	A	15	LYS	1	0.766	1.032	4.852	-2.094	-2.052	-0.001	-0.014	-0.027	0.000
11	A	16	ALA	0	0.065	-0.107	5.912	0.126	0.126	0.000	0.000	0.000	0.000
12	A	16	ALA	0	-0.067	0.101	7.983	-0.059	-0.059	0.000	0.000	0.000	0.000
13	A	17	LEU	0	0.032	-0.146	7.762	0.205	0.205	0.000	0.000	0.000	0.000
14	A	17	LEU	0	-0.077	0.097	7.499	-0.008	-0.008	0.000	0.000	0.000	0.000
15	A	18	ASP	0	0.099	-0.076	8.152	-0.078	-0.078	0.000	0.000	0.000	0.000
16	A	18	ASP	-1	-0.867	-0.785	7.149	1.280	1.280	0.000	0.000	0.000	0.000
17	A	19	PHE	0	-0.012	-0.099	9.717	-0.010	-0.010	0.000	0.000	0.000	0.000
18	A	19	PHE	0	-0.052	0.068	10.516	0.034	0.034	0.000	0.000	0.000	0.000
19	A	20	ILE	0	0.040	-0.118	12.074	0.024	0.024	0.000	0.000	0.000	0.000
20	A	20	ILE	0	-0.077	0.110	12.756	-0.014	-0.014	0.000	0.000	0.000	0.000
21	A	21	GLY	0	0.044	-0.075	12.697	-0.020	-0.020	0.000	0.000	0.000	0.000
22	A	22	GLY	0	-0.049	-0.010	14.188	0.016	0.016	0.000	0.000	0.000	0.000
23	A	23	MET	0	0.070	0.017	15.878	0.022	0.022	0.000	0.000	0.000	0.000
24	A	23	MET	0	-0.181	0.075	16.416	-0.009	-0.009	0.000	0.000	0.000	0.000
25	A	24	ASN	0	0.155	-0.036	18.548	0.001	0.001	0.000	0.000	0.000	0.000
26	A	24	ASN	0	-0.149	0.035	23.174	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	25	THR	0	0.013	-0.145	19.256	-0.019	-0.019	0.000	0.000	0.000	0.000
28	A	25	THR	0	-0.020	0.111	17.135	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	26	SER	0	0.120	-0.060	20.398	-0.029	-0.029	0.000	0.000	0.000	0.000
30	A	26	SER	0	-0.018	0.095	22.863	0.004	0.004	0.000	0.000	0.000	0.000
31	A	27	ALA	0	0.078	-0.092	23.824	-0.008	-0.008	0.000	0.000	0.000	0.000
32	A	27	ALA	0	-0.100	0.111	24.688	0.002	0.002	0.000	0.000	0.000	0.000
33	A	28	SER	0	0.004	-0.081	24.617	-0.013	-0.013	0.000	0.000	0.000	0.000
34	A	28	SER	0	-0.025	0.059	28.525	0.002	0.002	0.000	0.000	0.000	0.000
35	A	29	VAL	0	0.082	-0.104	26.409	-0.017	-0.017	0.000	0.000	0.000	0.000
36	A	29	VAL	0	-0.116	0.101	28.267	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	30	PRO	0	0.003	-0.099	22.475	0.015	0.015	0.000	0.000	0.000	0.000
38	A	31	HIS	0	0.085	-0.001	24.454	-0.007	-0.007	0.000	0.000	0.000	0.000
39	A	31	HIS	0	-0.041	0.134	24.828	0.010	0.010	0.000	0.000	0.000	0.000
40	A	32	SER	0	0.112	-0.044	24.468	-0.007	-0.007	0.000	0.000	0.000	0.000
41	A	32	SER	0	-0.018	0.063	27.648	0.003	0.003	0.000	0.000	0.000	0.000
42	A	33	MET	0	0.049	-0.106	23.980	-0.017	-0.017	0.000	0.000	0.000	0.000
43	A	33	MET	0	-0.055	0.116	23.424	0.005	0.005	0.000	0.000	0.000	0.000
44	A	34	ASP	0	0.136	-0.077	20.398	0.009	0.009	0.000	0.000	0.000	0.000
45	A	34	ASP	-1	-0.878	-0.822	20.661	0.049	0.049	0.000	0.000	0.000	0.000
46	A	35	GLU	0	0.129	-0.070	19.989	-0.017	-0.017	0.000	0.000	0.000	0.000
47	A	35	GLU	-1	-0.963	-0.837	23.015	-0.082	-0.082	0.000	0.000	0.000	0.000
48	A	36	SER	0	-0.009	-0.114	20.789	-0.032	-0.032	0.000	0.000	0.000	0.000
49	A	36	SER	0	-0.067	0.059	22.867	0.001	0.001	0.000	0.000	0.000	0.000
50	A	37	THR	0	0.014	-0.111	18.617	-0.023	-0.023	0.000	0.000	0.000	0.000
51	A	37	THR	0	-0.038	0.070	16.514	0.015	0.015	0.000	0.000	0.000	0.000
52	A	38	ALA	0	0.095	-0.075	16.144	0.002	0.002	0.000	0.000	0.000	0.000
53	A	38	ALA	0	-0.053	0.099	17.464	-0.004	-0.004	0.000	0.000	0.000	0.000
54	A	39	LYS	0	0.002	-0.133	16.183	-0.062	-0.062	0.000	0.000	0.000	0.000
55	A	39	LYS	1	0.730	0.981	20.183	0.110	0.110	0.000	0.000	0.000	0.000
56	A	40	GLY	0	-0.020	-0.098	17.520	-0.038	-0.038	0.000	0.000	0.000	0.000
57	A	41	ILE	0	0.110	0.031	13.299	-0.013	-0.013	0.000	0.000	0.000	0.000
58	A	41	ILE	0	-0.095	0.090	11.173	0.006	0.006	0.000	0.000	0.000	0.000
59	A	42	LEU	0	0.056	-0.097	12.774	-0.091	-0.091	0.000	0.000	0.000	0.000
60	A	42	LEU	0	-0.102	0.087	13.114	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	43	LYS	0	0.159	-0.052	14.323	-0.088	-0.088	0.000	0.000	0.000	0.000
62	A	43	LYS	1	0.691	0.944	17.860	0.204	0.204	0.000	0.000	0.000	0.000
63	A	44	TYR	0	0.044	-0.089	14.290	-0.037	-0.037	0.000	0.000	0.000	0.000
64	A	44	TYR	0	-0.051	0.084	11.849	0.031	0.031	0.000	0.000	0.000	0.000
65	A	45	LEU	0	0.069	-0.094	10.486	0.082	0.082	0.000	0.000	0.000	0.000
66	A	45	LEU	0	-0.066	0.111	7.891	0.001	0.001	0.000	0.000	0.000	0.000
67	A	46	HIS	0	0.134	-0.080	11.503	-0.119	-0.119	0.000	0.000	0.000	0.000
68	A	46	HIS	0	-0.070	0.089	14.578	-0.046	-0.046	0.000	0.000	0.000	0.000
69	A	47	ASP	0	0.038	-0.120	13.858	-0.033	-0.033	0.000	0.000	0.000	0.000
70	A	47	ASP	-1	-0.899	-0.814	15.791	-0.210	-0.210	0.000	0.000	0.000	0.000
71	A	48	LEU	0	-0.034	-0.119	11.751	0.058	0.058	0.000	0.000	0.000	0.000
72	A	48	LEU	0	-0.095	0.099	10.461	0.009	0.009	0.000	0.000	0.000	0.000
73	A	49	GLY	0	0.012	-0.087	12.098	-0.017	-0.017	0.000	0.000	0.000	0.000
74	A	50	VAL	0	0.004	-0.026	8.276	-0.024	-0.024	0.000	0.000	0.000	0.000
75	A	50	VAL	0	-0.099	0.100	6.126	-0.100	-0.100	0.000	0.000	0.000	0.000
76	A	51	PRO	0	0.042	-0.094	9.524	-0.025	-0.025	0.000	0.000	0.000	0.000
77	A	52	VAL	0	0.069	-0.012	9.955	-0.315	-0.315	0.000	0.000	0.000	0.000
78	A	52	VAL	0	-0.086	0.114	8.874	0.014	0.014	0.000	0.000	0.000	0.000
79	A	53	SER	0	0.032	-0.101	11.050	0.191	0.191	0.000	0.000	0.000	0.000
80	A	53	SER	0	-0.045	0.065	13.337	-0.052	-0.052	0.000	0.000	0.000	0.000
81	A	54	PRO	0	0.030	-0.118	13.648	-0.022	-0.022	0.000	0.000	0.000	0.000
82	A	55	GLU	0	0.072	0.001	15.948	0.042	0.042	0.000	0.000	0.000	0.000
83	A	55	GLU	-1	-0.846	-0.767	14.722	-0.681	-0.681	0.000	0.000	0.000	0.000
84	A	56	VAL	0	0.078	-0.116	11.160	0.100	0.100	0.000	0.000	0.000	0.000
85	A	56	VAL	0	-0.073	0.113	9.058	-0.042	-0.042	0.000	0.000	0.000	0.000
86	A	57	VAL	0	0.033	-0.094	12.378	-0.022	-0.022	0.000	0.000	0.000	0.000
87	A	57	VAL	0	-0.089	0.077	13.409	0.016	0.016	0.000	0.000	0.000	0.000
88	A	58	VAL	0	0.110	-0.092	14.262	0.062	0.062	0.000	0.000	0.000	0.000
89	A	58	VAL	0	-0.095	0.087	17.900	0.007	0.007	0.000	0.000	0.000	0.000
90	A	59	ALA	0	0.153	-0.073	14.586	0.090	0.090	0.000	0.000	0.000	0.000
91	A	59	ALA	0	-0.111	0.098	13.676	-0.023	-0.023	0.000	0.000	0.000	0.000
92	A	60	ARG	0	0.054	-0.117	12.424	0.060	0.060	0.000	0.000	0.000	0.000
93	A	60	ARG	1	0.684	0.987	7.595	0.112	0.112	0.000	0.000	0.000	0.000
94	A	61	GLY	0	-0.005	-0.128	13.484	0.082	0.082	0.000	0.000	0.000	0.000
95	A	62	GLU	0	0.063	-0.014	16.849	0.061	0.061	0.000	0.000	0.000	0.000
96	A	62	GLU	-1	-1.013	-0.864	18.194	-0.305	-0.305	0.000	0.000	0.000	0.000
97	A	63	GLN	0	0.080	-0.081	15.111	0.050	0.050	0.000	0.000	0.000	0.000
98	A	63	GLN	0	-0.144	0.064	11.629	-0.093	-0.093	0.000	0.000	0.000	0.000
99	A	64	GLU	0	0.009	-0.153	15.741	0.031	0.031	0.000	0.000	0.000	0.000
100	A	64	GLU	-1	-0.880	-0.770	12.382	-0.005	-0.005	0.000	0.000	0.000	0.000
101	A	65	GLY	0	-0.008	-0.089	16.720	0.040	0.040	0.000	0.000	0.000	0.000
102	A	66	TRP	0	0.042	-0.003	19.034	0.035	0.035	0.000	0.000	0.000	0.000
103	A	66	TRP	0	-0.099	0.050	13.407	-0.030	-0.030	0.000	0.000	0.000	0.000
104	A	67	ASN	0	0.184	-0.048	20.180	-0.012	-0.012	0.000	0.000	0.000	0.000
105	A	67	ASN	0	-0.200	0.057	23.755	-0.013	-0.013	0.000	0.000	0.000	0.000
106	A	68	PRO	0	0.015	-0.105	22.513	-0.014	-0.014	0.000	0.000	0.000	0.000
107	A	69	GLU	0	0.134	0.018	23.519	-0.027	-0.027	0.000	0.000	0.000	0.000
108	A	69	GLU	-1	-0.913	-0.801	26.628	-0.117	-0.117	0.000	0.000	0.000	0.000
109	A	70	PHE	0	0.089	-0.136	21.986	-0.009	-0.009	0.000	0.000	0.000	0.000
110	A	70	PHE	0	-0.086	0.107	17.588	0.002	0.002	0.000	0.000	0.000	0.000
111	A	71	THR	0	-0.042	-0.112	19.131	-0.008	-0.008	0.000	0.000	0.000	0.000
112	A	71	THR	0	0.012	0.123	17.895	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	72	LYS	0	0.146	-0.065	19.999	-0.043	-0.043	0.000	0.000	0.000	0.000
114	A	72	LYS	1	0.688	0.995	24.190	0.139	0.139	0.000	0.000	0.000	0.000
115	A	73	LYS	0	-0.042	-0.120	22.651	-0.022	-0.022	0.000	0.000	0.000	0.000
116	A	73	LYS	1	0.892	1.066	22.994	0.115	0.115	0.000	0.000	0.000	0.000
117	A	74	VAL	0	0.130	-0.108	18.086	0.000	0.000	0.000	0.000	0.000	0.000
118	A	74	VAL	0	-0.069	0.121	16.046	0.000	0.000	0.000	0.000	0.000	0.000
119	A	75	ALA	0	0.072	-0.122	17.887	-0.043	-0.043	0.000	0.000	0.000	0.000
120	A	75	ALA	0	-0.033	0.134	18.784	0.000	0.000	0.000	0.000	0.000	0.000
121	A	76	GLY	0	-0.008	-0.097	18.932	-0.023	-0.023	0.000	0.000	0.000	0.000
122	A	77	TRP	0	-0.015	-0.042	20.274	0.006	0.006	0.000	0.000	0.000	0.000
123	A	77	TRP	0	-0.047	0.089	19.286	0.011	0.011	0.000	0.000	0.000	0.000
124	A	78	ALA	0	0.116	-0.089	16.423	0.030	0.030	0.000	0.000	0.000	0.000
125	A	78	ALA	0	-0.029	0.132	15.621	-0.011	-0.011	0.000	0.000	0.000	0.000
126	A	79	GLU	0	0.084	-0.114	17.434	-0.052	-0.052	0.000	0.000	0.000	0.000
127	A	79	GLU	-1	-1.025	-0.847	20.706	-0.280	-0.280	0.000	0.000	0.000	0.000
128	A	80	LYS	0	0.112	-0.050	20.107	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	80	LYS	1	0.851	1.026	22.303	0.181	0.181	0.000	0.000	0.000	0.000
130	A	81	VAL	0	0.029	-0.091	18.108	0.030	0.030	0.000	0.000	0.000	0.000
131	A	81	VAL	0	-0.095	0.099	16.354	0.008	0.008	0.000	0.000	0.000	0.000
132	A	82	ALA	0	0.122	-0.097	17.834	0.012	0.012	0.000	0.000	0.000	0.000
133	A	82	ALA	0	-0.052	0.120	16.931	-0.010	-0.010	0.000	0.000	0.000	0.000
134	A	83	SER	0	-0.080	-0.116	18.483	-0.010	-0.010	0.000	0.000	0.000	0.000
135	A	83	SER	0	-0.108	0.039	22.911	0.019	0.019	0.000	0.000	0.000	0.000
136	A	84	GLY	0	0.011	-0.082	21.238	0.016	0.016	0.000	0.000	0.000	0.000
137	A	85	ASN	0	0.038	0.023	22.406	0.022	0.022	0.000	0.000	0.000	0.000
138	A	85	ASN	0	-0.124	0.033	25.172	0.017	0.017	0.000	0.000	0.000	0.000
139	A	86	ARG	0	0.126	-0.051	23.243	-0.016	-0.016	0.000	0.000	0.000	0.000
140	A	86	ARG	1	0.860	1.040	25.581	0.113	0.113	0.000	0.000	0.000	0.000
141	A	87	ILE	0	0.070	-0.115	23.147	0.002	0.002	0.000	0.000	0.000	0.000
142	A	87	ILE	0	-0.049	0.131	21.072	0.001	0.001	0.000	0.000	0.000	0.000
143	A	88	LEU	0	0.108	-0.115	24.518	0.008	0.008	0.000	0.000	0.000	0.000
144	A	88	LEU	0	-0.094	0.105	27.701	0.000	0.000	0.000	0.000	0.000	0.000
145	A	89	ILE	0	0.012	-0.139	23.452	-0.010	-0.010	0.000	0.000	0.000	0.000
146	A	89	ILE	0	-0.043	0.140	21.468	0.000	0.000	0.000	0.000	0.000	0.000
147	A	90	LYS	0	0.109	-0.050	24.777	0.008	0.008	0.000	0.000	0.000	0.000
148	A	90	LYS	1	0.809	1.018	27.484	0.000	0.000	0.000	0.000	0.000	0.000
149	A	91	ASN	0	0.060	-0.089	25.937	0.000	0.000	0.000	0.000	0.000	0.000
150	A	91	ASN	0	-0.133	0.038	26.592	-0.008	-0.008	0.000	0.000	0.000	0.000
151	A	92	PRO	0	0.053	-0.106	22.585	0.006	0.006	0.000	0.000	0.000	0.000
152	A	93	GLU	0	0.094	0.016	21.579	0.004	0.004	0.000	0.000	0.000	0.000
153	A	93	GLU	-1	-0.854	-0.787	24.712	0.041	0.041	0.000	0.000	0.000	0.000
154	A	94	TYR	0	0.027	-0.089	21.957	0.027	0.027	0.000	0.000	0.000	0.000
155	A	94	TYR	0	-0.074	0.067	21.808	-0.010	-0.010	0.000	0.000	0.000	0.000
156	A	95	PHE	0	0.086	-0.072	17.875	0.038	0.038	0.000	0.000	0.000	0.000
157	A	95	PHE	0	-0.075	0.105	13.400	-0.007	-0.007	0.000	0.000	0.000	0.000
158	A	96	SER	0	0.088	-0.045	18.192	-0.021	-0.021	0.000	0.000	0.000	0.000
159	A	96	SER	0	-0.064	0.043	17.595	0.020	0.020	0.000	0.000	0.000	0.000
160	A	97	THR	0	0.129	-0.078	16.729	0.011	0.011	0.000	0.000	0.000	0.000
161	A	97	THR	0	-0.014	0.090	18.113	-0.006	-0.006	0.000	0.000	0.000	0.000
162	A	98	TYR	0	0.077	-0.038	15.892	0.018	0.018	0.000	0.000	0.000	0.000
163	A	98	TYR	0	-0.087	0.075	14.073	0.005	0.005	0.000	0.000	0.000	0.000
164	A	99	MET	0	0.092	-0.102	12.806	0.138	0.138	0.000	0.000	0.000	0.000
165	A	99	MET	0	-0.114	0.086	13.283	-0.020	-0.020	0.000	0.000	0.000	0.000
166	A	100	GLN	0	0.124	-0.073	11.727	0.063	0.063	0.000	0.000	0.000	0.000
167	A	100	GLN	0	-0.137	0.072	14.383	-0.043	-0.043	0.000	0.000	0.000	0.000
168	A	101	GLU	0	0.064	-0.116	11.977	-0.021	-0.021	0.000	0.000	0.000	0.000
169	A	101	GLU	-1	-0.929	-0.806	14.292	0.314	0.314	0.000	0.000	0.000	0.000
170	A	102	GLN	0	0.154	-0.047	10.406	0.018	0.018	0.000	0.000	0.000	0.000
171	A	102	GLN	0	-0.105	0.068	8.642	0.266	0.266	0.000	0.000	0.000	0.000
172	A	103	LEU	0	0.090	-0.084	7.409	0.463	0.463	0.000	0.000	0.000	0.000
173	A	103	LEU	0	-0.094	0.081	7.047	-0.062	-0.062	0.000	0.000	0.000	0.000
174	A	104	LYS	0	0.135	-0.088	7.544	-0.112	-0.112	0.000	0.000	0.000	0.000
175	A	104	LYS	1	0.737	0.990	11.682	-0.333	-0.333	0.000	0.000	0.000	0.000
176	A	105	GLU	0	0.039	-0.122	9.203	-0.220	-0.220	0.000	0.000	0.000	0.000
177	A	105	GLU	-1	-1.025	-0.852	8.846	1.264	1.264	0.000	0.000	0.000	0.000
178	A	106	LEU	0	0.068	-0.101	4.619	-0.189	-0.134	-0.002	-0.004	-0.049	0.000
179	A	106	LEU	0	-0.103	0.089	3.530	-0.259	0.088	0.024	-0.117	-0.254	0.000
180	A	107	VAL	0	0.115	-0.089	4.802	-0.212	-0.090	-0.002	-0.007	-0.114	0.000
181	A	107	VAL	0	-0.096	0.086	6.672	-0.086	-0.086	0.000	0.000	0.000	0.000
182	A	108	LEU	0	0.034	-0.113	6.528	-0.240	-0.240	0.000	0.000	0.000	0.000
183	A	108	LEU	0	-0.112	0.080	10.002	-0.009	-0.009	0.000	0.000	0.000	0.000
184	A	109	GLU	0	0.049	-0.100	7.490	-0.347	-0.347	0.000	0.000	0.000	0.000
185	A	109	GLU	-1	-1.024	-0.855	6.416	1.980	1.980	0.000	0.000	0.000	0.000
186	A	110	HIS	0	-0.138	-0.147	5.998	0.110	0.110	0.000	0.000	0.000	0.000
187	A	110	HIS	0	0.032	0.015	2.840	-0.772	-1.309	0.859	1.101	-1.422	-0.011

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Interactive mode: IFIE and PIEDA for fragment #1(A:11:THR)