FMO DATABASE

FMODB ID: 76L1K

Calculation Name: 4RFA-A-Xray372

Preferred Name:
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Target Type:
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Ligand Name:
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ligand 3-letter code:
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PDB ID: 4RFA

Chain ID: A

ChEMBL ID:
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UniProt ID: Q8Y902

Base Structure: X-ray

Registration Date: 2023-09-24

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	216
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2607511.407279
FMO2-HF: Nuclear repulsion	2520295.790091
FMO2-HF: Total energy	-87215.617189
FMO2-MP2: Total energy	-87471.862585

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:3:GLU)

Summations of interaction energy for fragment #1(A:3:GLU)

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.
132.084	137.989	0.584	-2.862	-3.627	-0.015

Interaction energy analysis for fragmet #1(A:3:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.889 / q_NPA : -0.948

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].
3	A	5	LEU	0	0.040	0.017	3.793	-8.652	-6.444	-0.018	-1.009	-1.182	0.004
4	A	6	ASP	-1	-0.888	-0.944	2.728	26.646	29.707	0.603	-1.687	-1.976	-0.019
5	A	7	THR	0	-0.006	-0.011	4.355	-2.775	-2.383	-0.001	-0.142	-0.249	0.000
6	A	8	VAL	0	-0.019	0.005	6.395	-3.536	-3.536	0.000	0.000	0.000	0.000
7	A	9	LEU	0	-0.035	-0.018	6.835	-2.626	-2.626	0.000	0.000	0.000	0.000
8	A	10	GLY	0	-0.027	-0.021	8.573	-1.888	-1.888	0.000	0.000	0.000	0.000
9	A	11	TYR	0	0.053	0.005	10.208	-1.471	-1.471	0.000	0.000	0.000	0.000
10	A	12	LEU	0	-0.071	-0.028	12.090	-1.536	-1.536	0.000	0.000	0.000	0.000
11	A	13	LYS	1	0.909	0.944	11.890	-20.001	-20.001	0.000	0.000	0.000	0.000
12	A	14	GLU	-1	-0.931	-0.944	14.654	16.835	16.835	0.000	0.000	0.000	0.000
13	A	15	PHE	0	-0.030	-0.013	16.946	-0.901	-0.901	0.000	0.000	0.000	0.000
14	A	16	PRO	0	0.016	-0.005	19.732	0.041	0.041	0.000	0.000	0.000	0.000
15	A	17	ASP	-1	-0.934	-0.960	22.586	10.922	10.922	0.000	0.000	0.000	0.000
16	A	18	TYR	0	0.012	0.009	13.397	-0.046	-0.046	0.000	0.000	0.000	0.000
17	A	19	TYR	0	0.000	-0.028	18.323	0.275	0.275	0.000	0.000	0.000	0.000
18	A	20	LYS	1	0.889	0.968	20.655	-10.603	-10.603	0.000	0.000	0.000	0.000
19	A	21	TYR	0	0.024	0.007	20.012	-0.475	-0.475	0.000	0.000	0.000	0.000
20	A	22	VAL	0	-0.004	0.023	14.436	0.438	0.438	0.000	0.000	0.000	0.000
21	A	23	THR	0	-0.019	-0.002	17.336	-0.457	-0.457	0.000	0.000	0.000	0.000
22	A	24	LYS	1	0.925	0.979	14.074	-14.604	-14.604	0.000	0.000	0.000	0.000
23	A	25	LYS	1	0.943	0.965	16.367	-12.344	-12.344	0.000	0.000	0.000	0.000
24	A	26	THR	0	-0.023	-0.016	16.141	0.695	0.695	0.000	0.000	0.000	0.000
25	A	27	TYR	0	-0.040	-0.013	18.193	-0.731	-0.731	0.000	0.000	0.000	0.000
26	A	28	THR	0	-0.020	-0.043	19.567	0.361	0.361	0.000	0.000	0.000	0.000
27	A	29	LEU	0	0.064	0.025	22.060	-0.232	-0.232	0.000	0.000	0.000	0.000
28	A	30	ASN	0	-0.052	-0.045	23.491	-0.267	-0.267	0.000	0.000	0.000	0.000
29	A	31	GLU	-1	-0.874	-0.887	23.254	11.090	11.090	0.000	0.000	0.000	0.000
30	A	32	LYS	1	0.884	0.937	23.956	-9.698	-9.698	0.000	0.000	0.000	0.000
31	A	33	ILE	0	0.018	0.015	18.505	-0.029	-0.029	0.000	0.000	0.000	0.000
32	A	34	ILE	0	-0.036	-0.027	22.652	-0.192	-0.192	0.000	0.000	0.000	0.000
33	A	35	PHE	0	-0.015	-0.015	20.250	0.130	0.130	0.000	0.000	0.000	0.000
34	A	36	GLU	-1	-0.902	-0.946	24.631	10.012	10.012	0.000	0.000	0.000	0.000
35	A	37	ASP	-1	-1.026	-0.996	26.781	9.271	9.271	0.000	0.000	0.000	0.000
36	A	38	GLU	-1	-0.885	-0.954	26.494	9.987	9.987	0.000	0.000	0.000	0.000
37	A	39	LYS	1	0.901	0.935	29.269	-8.040	-8.040	0.000	0.000	0.000	0.000
38	A	40	ALA	0	0.028	0.023	26.508	0.051	0.051	0.000	0.000	0.000	0.000
39	A	41	LYS	1	0.965	0.993	24.912	-9.812	-9.812	0.000	0.000	0.000	0.000
40	A	42	SER	0	0.013	-0.018	19.818	0.133	0.133	0.000	0.000	0.000	0.000
41	A	43	ILE	0	-0.012	0.017	15.511	-0.198	-0.198	0.000	0.000	0.000	0.000
42	A	44	PHE	0	-0.036	-0.024	15.829	0.013	0.013	0.000	0.000	0.000	0.000
43	A	45	PHE	0	0.071	0.031	10.152	0.140	0.140	0.000	0.000	0.000	0.000
44	A	46	ILE	0	-0.017	0.001	11.425	-0.440	-0.440	0.000	0.000	0.000	0.000
45	A	47	VAL	0	-0.001	-0.004	7.622	1.610	1.610	0.000	0.000	0.000	0.000
46	A	48	GLU	-1	-0.917	-0.957	8.026	21.055	21.055	0.000	0.000	0.000	0.000
47	A	49	GLY	0	0.046	0.017	10.619	-1.376	-1.376	0.000	0.000	0.000	0.000
48	A	50	TYR	0	0.030	0.005	12.603	0.654	0.654	0.000	0.000	0.000	0.000
49	A	51	ALA	0	-0.001	-0.006	16.139	-0.801	-0.801	0.000	0.000	0.000	0.000
50	A	52	ALA	0	-0.018	-0.007	19.037	0.364	0.364	0.000	0.000	0.000	0.000
51	A	53	VAL	0	0.014	0.018	21.211	-0.394	-0.394	0.000	0.000	0.000	0.000
52	A	54	GLU	-1	-0.858	-0.954	23.768	10.091	10.091	0.000	0.000	0.000	0.000
53	A	55	LEU	0	-0.005	-0.004	27.515	-0.067	-0.067	0.000	0.000	0.000	0.000
54	A	56	GLU	-1	-0.926	-0.962	30.527	9.084	9.084	0.000	0.000	0.000	0.000
55	A	57	ASP	-1	-0.857	-0.937	32.981	7.751	7.751	0.000	0.000	0.000	0.000
56	A	58	ASN	0	0.008	-0.007	36.391	0.107	0.107	0.000	0.000	0.000	0.000
57	A	59	LEU	0	-0.028	0.002	38.752	-0.175	-0.175	0.000	0.000	0.000	0.000
58	A	60	ARG	1	0.819	0.919	34.582	-8.556	-8.556	0.000	0.000	0.000	0.000
59	A	61	LYS	1	0.954	0.990	36.855	-7.924	-7.924	0.000	0.000	0.000	0.000
60	A	62	THR	0	-0.012	-0.024	32.751	0.102	0.102	0.000	0.000	0.000	0.000
61	A	63	ASN	0	0.052	0.048	30.963	-0.315	-0.315	0.000	0.000	0.000	0.000
62	A	64	TYR	0	-0.024	-0.002	30.679	0.145	0.145	0.000	0.000	0.000	0.000
63	A	65	ILE	0	0.004	0.007	24.064	-0.041	-0.041	0.000	0.000	0.000	0.000
64	A	66	SER	0	-0.054	-0.050	25.636	-0.104	-0.104	0.000	0.000	0.000	0.000
65	A	67	ILE	0	0.036	0.010	20.043	0.034	0.034	0.000	0.000	0.000	0.000
66	A	68	PHE	0	0.038	0.021	18.345	-0.435	-0.435	0.000	0.000	0.000	0.000
67	A	69	VAL	0	-0.024	0.017	15.110	0.266	0.266	0.000	0.000	0.000	0.000
68	A	70	LEU	0	0.044	-0.003	12.505	-0.391	-0.391	0.000	0.000	0.000	0.000
69	A	71	PRO	0	0.003	-0.005	8.627	-0.311	-0.311	0.000	0.000	0.000	0.000
70	A	72	TYR	0	0.022	-0.010	3.914	2.128	2.372	0.000	-0.024	-0.220	0.000
71	A	73	ASN	0	-0.017	0.021	8.512	-1.568	-1.568	0.000	0.000	0.000	0.000
72	A	74	VAL	0	0.033	0.018	12.230	-0.090	-0.090	0.000	0.000	0.000	0.000
73	A	75	LEU	0	0.003	-0.012	14.216	-0.721	-0.721	0.000	0.000	0.000	0.000
74	A	76	GLY	0	0.021	0.010	17.466	-0.024	-0.024	0.000	0.000	0.000	0.000
75	A	77	ILE	0	0.048	0.015	17.912	-0.398	-0.398	0.000	0.000	0.000	0.000
76	A	78	ASP	-1	-0.878	-0.940	21.455	11.585	11.585	0.000	0.000	0.000	0.000
77	A	79	ALA	0	-0.088	-0.038	24.092	-0.500	-0.500	0.000	0.000	0.000	0.000
78	A	80	PHE	0	-0.036	-0.028	22.310	-0.380	-0.380	0.000	0.000	0.000	0.000
79	A	81	SER	0	-0.051	-0.008	26.621	-0.276	-0.276	0.000	0.000	0.000	0.000
80	A	82	SER	0	0.004	-0.005	28.708	-0.102	-0.102	0.000	0.000	0.000	0.000
81	A	83	TYR	0	-0.009	0.012	31.503	-0.324	-0.324	0.000	0.000	0.000	0.000
82	A	84	PRO	0	0.009	0.001	32.470	0.045	0.045	0.000	0.000	0.000	0.000
83	A	85	LYS	1	0.999	0.979	28.893	-9.349	-9.349	0.000	0.000	0.000	0.000
84	A	86	LYS	1	0.933	0.959	31.179	-8.359	-8.359	0.000	0.000	0.000	0.000
85	A	87	LYS	1	0.963	0.982	31.290	-8.075	-8.075	0.000	0.000	0.000	0.000
86	A	88	HIS	0	0.026	0.033	26.788	0.029	0.029	0.000	0.000	0.000	0.000
87	A	89	SER	0	-0.047	-0.016	26.856	0.048	0.048	0.000	0.000	0.000	0.000
88	A	90	ILE	0	0.038	0.017	20.586	0.168	0.168	0.000	0.000	0.000	0.000
89	A	91	THR	0	0.002	0.009	23.458	-0.186	-0.186	0.000	0.000	0.000	0.000
90	A	92	VAL	0	0.015	0.021	19.081	0.485	0.485	0.000	0.000	0.000	0.000
91	A	93	MET	0	-0.049	-0.025	20.011	-0.687	-0.687	0.000	0.000	0.000	0.000
92	A	94	SER	0	-0.015	0.001	17.102	-0.098	-0.098	0.000	0.000	0.000	0.000
93	A	95	GLU	-1	-0.916	-0.962	19.484	11.641	11.641	0.000	0.000	0.000	0.000
94	A	96	SER	0	-0.003	-0.018	16.503	-0.441	-0.441	0.000	0.000	0.000	0.000
95	A	97	LEU	0	0.011	0.027	14.580	0.547	0.547	0.000	0.000	0.000	0.000
96	A	98	MET	0	0.000	0.014	11.516	-1.498	-1.498	0.000	0.000	0.000	0.000
97	A	99	LEU	0	-0.010	0.003	12.471	0.974	0.974	0.000	0.000	0.000	0.000
98	A	100	TYR	0	0.009	-0.009	10.209	-1.071	-1.071	0.000	0.000	0.000	0.000
99	A	101	LYS	1	0.890	0.949	13.974	-11.535	-11.535	0.000	0.000	0.000	0.000
100	A	102	ILE	0	0.014	-0.011	12.830	-0.080	-0.080	0.000	0.000	0.000	0.000
101	A	103	ASP	-1	-0.882	-0.935	17.383	11.555	11.555	0.000	0.000	0.000	0.000
102	A	104	ALA	0	0.050	0.006	19.803	0.475	0.475	0.000	0.000	0.000	0.000
103	A	105	ASP	-1	-0.896	-0.935	21.091	11.049	11.049	0.000	0.000	0.000	0.000
104	A	106	PHE	0	-0.037	-0.028	17.039	0.217	0.217	0.000	0.000	0.000	0.000
105	A	107	LEU	0	0.006	-0.006	14.675	0.344	0.344	0.000	0.000	0.000	0.000
106	A	108	LEU	0	-0.040	-0.046	18.260	0.497	0.497	0.000	0.000	0.000	0.000
107	A	109	ASN	0	-0.018	0.002	20.859	-0.363	-0.363	0.000	0.000	0.000	0.000
108	A	110	ILE	0	-0.083	-0.027	16.212	0.024	0.024	0.000	0.000	0.000	0.000
109	A	111	LEU	0	-0.051	-0.016	16.243	0.928	0.928	0.000	0.000	0.000	0.000
110	A	112	SER	0	0.009	-0.012	17.570	0.576	0.576	0.000	0.000	0.000	0.000
111	A	113	ILE	0	-0.031	-0.010	18.639	0.174	0.174	0.000	0.000	0.000	0.000
112	A	114	LYS	1	0.852	0.967	10.885	-22.061	-22.061	0.000	0.000	0.000	0.000
113	A	115	PRO	0	0.007	-0.009	13.821	0.133	0.133	0.000	0.000	0.000	0.000
114	A	116	ASP	-1	-0.860	-0.937	9.114	28.311	28.311	0.000	0.000	0.000	0.000
115	A	117	VAL	0	0.069	0.040	11.670	-0.114	-0.114	0.000	0.000	0.000	0.000
116	A	118	ASN	0	0.015	0.015	14.256	-0.131	-0.131	0.000	0.000	0.000	0.000
117	A	119	ASP	-1	-0.863	-0.944	11.967	20.283	20.283	0.000	0.000	0.000	0.000
118	A	120	PHE	0	-0.003	0.005	6.911	0.009	0.009	0.000	0.000	0.000	0.000
119	A	121	LEU	0	0.005	0.030	10.912	0.160	0.160	0.000	0.000	0.000	0.000
120	A	122	LEU	0	-0.008	-0.016	13.994	-0.541	-0.541	0.000	0.000	0.000	0.000
121	A	123	THR	0	-0.001	-0.006	10.237	-0.623	-0.623	0.000	0.000	0.000	0.000
122	A	124	SER	0	-0.001	-0.034	11.406	0.410	0.410	0.000	0.000	0.000	0.000
123	A	125	ILE	0	-0.089	-0.038	12.767	-0.763	-0.763	0.000	0.000	0.000	0.000
124	A	126	ALA	0	-0.008	0.002	15.330	-0.700	-0.700	0.000	0.000	0.000	0.000
125	A	127	ASP	-1	-0.835	-0.925	11.853	22.700	22.700	0.000	0.000	0.000	0.000
126	A	128	VAL	0	-0.087	-0.044	15.424	-0.657	-0.657	0.000	0.000	0.000	0.000
127	A	129	PHE	0	-0.011	-0.016	17.483	-0.860	-0.860	0.000	0.000	0.000	0.000
128	A	130	ALA	0	0.017	0.022	17.906	-0.780	-0.780	0.000	0.000	0.000	0.000
129	A	131	ARG	1	0.858	0.898	15.661	-17.810	-17.810	0.000	0.000	0.000	0.000
130	A	132	HIS	0	-0.043	-0.024	19.995	-0.845	-0.845	0.000	0.000	0.000	0.000
131	A	133	TYR	0	-0.023	-0.023	23.008	-0.660	-0.660	0.000	0.000	0.000	0.000
132	A	134	ALA	0	0.047	0.036	22.388	-0.494	-0.494	0.000	0.000	0.000	0.000
133	A	135	LEU	0	-0.024	-0.017	22.807	-0.592	-0.592	0.000	0.000	0.000	0.000
134	A	136	LEU	0	-0.043	-0.021	25.855	-0.575	-0.575	0.000	0.000	0.000	0.000
135	A	137	GLY	0	0.023	0.026	27.906	-0.467	-0.467	0.000	0.000	0.000	0.000
136	A	138	MET	0	-0.072	-0.036	26.328	-0.357	-0.357	0.000	0.000	0.000	0.000
137	A	139	ILE	0	-0.064	-0.037	30.775	-0.395	-0.395	0.000	0.000	0.000	0.000
138	A	140	ALA	0	-0.049	-0.024	33.700	-0.048	-0.048	0.000	0.000	0.000	0.000
139	A	141	LYS	1	0.976	1.023	32.508	-9.612	-9.612	0.000	0.000	0.000	0.000
140	A	142	THR	0	-0.033	-0.038	35.883	-0.054	-0.054	0.000	0.000	0.000	0.000
141	A	143	PRO	0	-0.032	-0.036	34.908	0.223	0.223	0.000	0.000	0.000	0.000
142	A	144	LYS	1	0.855	0.932	33.831	-8.454	-8.454	0.000	0.000	0.000	0.000
143	A	145	GLU	-1	-0.800	-0.901	33.206	9.076	9.076	0.000	0.000	0.000	0.000
144	A	146	ARG	1	0.815	0.891	30.782	-8.882	-8.882	0.000	0.000	0.000	0.000
145	A	147	ILE	0	-0.001	-0.005	29.186	0.396	0.396	0.000	0.000	0.000	0.000
146	A	148	TYR	0	-0.029	-0.076	28.180	0.382	0.382	0.000	0.000	0.000	0.000
147	A	149	MET	0	0.024	0.024	26.619	0.208	0.208	0.000	0.000	0.000	0.000
148	A	150	ALA	0	-0.039	-0.032	24.933	0.503	0.503	0.000	0.000	0.000	0.000
149	A	151	LEU	0	-0.024	-0.019	23.511	0.595	0.595	0.000	0.000	0.000	0.000
150	A	152	GLU	-1	-0.854	-0.926	22.365	13.760	13.760	0.000	0.000	0.000	0.000
151	A	153	ASN	0	-0.020	-0.006	20.697	0.826	0.826	0.000	0.000	0.000	0.000
152	A	154	LEU	0	-0.064	-0.050	18.978	0.775	0.775	0.000	0.000	0.000	0.000
153	A	155	ALA	0	0.017	0.014	17.855	0.936	0.936	0.000	0.000	0.000	0.000
154	A	156	VAL	0	0.004	0.009	15.773	1.121	1.121	0.000	0.000	0.000	0.000
155	A	157	GLU	-1	-0.920	-0.963	14.536	17.570	17.570	0.000	0.000	0.000	0.000
156	A	158	MET	0	-0.082	-0.041	13.447	0.821	0.821	0.000	0.000	0.000	0.000
157	A	159	GLY	0	-0.028	0.001	15.141	-0.259	-0.259	0.000	0.000	0.000	0.000
158	A	160	THR	0	-0.066	-0.049	12.756	1.219	1.219	0.000	0.000	0.000	0.000
159	A	161	GLU	-1	-0.913	-0.967	14.572	18.289	18.289	0.000	0.000	0.000	0.000
160	A	162	ASP	-1	-0.943	-0.967	16.145	15.144	15.144	0.000	0.000	0.000	0.000
161	A	163	GLU	-1	-0.906	-0.949	16.407	18.446	18.446	0.000	0.000	0.000	0.000
162	A	164	GLU	-1	-0.936	-0.967	19.531	13.500	13.500	0.000	0.000	0.000	0.000
163	A	165	ARG	1	0.770	0.882	21.747	-13.675	-13.675	0.000	0.000	0.000	0.000
164	A	166	ASN	0	0.006	0.003	21.914	0.267	0.267	0.000	0.000	0.000	0.000
165	A	167	GLU	-1	-0.810	-0.882	21.382	12.228	12.228	0.000	0.000	0.000	0.000
166	A	168	ILE	0	0.013	0.011	17.765	1.002	1.002	0.000	0.000	0.000	0.000
167	A	169	VAL	0	-0.008	0.001	18.839	-0.987	-0.987	0.000	0.000	0.000	0.000
168	A	170	LEU	0	-0.009	0.008	18.310	0.924	0.924	0.000	0.000	0.000	0.000
169	A	171	PRO	0	0.024	0.004	16.553	-0.520	-0.520	0.000	0.000	0.000	0.000
170	A	172	ASN	0	0.014	-0.008	19.155	-0.697	-0.697	0.000	0.000	0.000	0.000
171	A	173	PHE	0	-0.050	-0.027	17.384	-0.669	-0.669	0.000	0.000	0.000	0.000
172	A	174	ILE	0	0.015	0.022	20.809	-0.604	-0.604	0.000	0.000	0.000	0.000
173	A	175	ASN	0	0.061	0.030	23.687	-0.202	-0.202	0.000	0.000	0.000	0.000
174	A	176	GLN	0	0.066	0.017	27.344	0.066	0.066	0.000	0.000	0.000	0.000
175	A	177	SER	0	-0.060	-0.035	30.474	-0.149	-0.149	0.000	0.000	0.000	0.000
176	A	178	VAL	0	0.041	0.018	24.250	-0.178	-0.178	0.000	0.000	0.000	0.000
177	A	179	LEU	0	0.052	0.039	26.048	0.008	0.008	0.000	0.000	0.000	0.000
178	A	180	ALA	0	0.012	-0.006	27.857	-0.069	-0.069	0.000	0.000	0.000	0.000
179	A	181	ARG	1	0.825	0.897	27.942	-10.428	-10.428	0.000	0.000	0.000	0.000
180	A	182	TYR	0	0.037	0.028	22.290	-0.254	-0.254	0.000	0.000	0.000	0.000
181	A	183	CYS	0	0.011	0.023	27.479	0.055	0.055	0.000	0.000	0.000	0.000
182	A	184	ARG	1	0.856	0.953	26.849	-11.082	-11.082	0.000	0.000	0.000	0.000
183	A	185	THR	0	0.022	0.021	32.588	-0.369	-0.369	0.000	0.000	0.000	0.000
184	A	186	THR	0	0.000	0.009	34.722	0.105	0.105	0.000	0.000	0.000	0.000
185	A	187	GLN	0	0.078	0.014	34.026	0.163	0.163	0.000	0.000	0.000	0.000
186	A	188	PRO	0	-0.021	-0.016	36.122	0.092	0.092	0.000	0.000	0.000	0.000
187	A	189	ASN	0	0.001	-0.002	37.456	-0.120	-0.120	0.000	0.000	0.000	0.000
188	A	190	ILE	0	0.056	0.038	31.398	0.013	0.013	0.000	0.000	0.000	0.000
189	A	191	SER	0	-0.018	-0.005	34.617	0.142	0.142	0.000	0.000	0.000	0.000
190	A	192	ASN	0	-0.019	-0.026	36.293	0.033	0.033	0.000	0.000	0.000	0.000
191	A	193	LEU	0	0.025	0.019	34.637	0.009	0.009	0.000	0.000	0.000	0.000
192	A	194	LEU	0	-0.004	-0.002	30.142	0.127	0.127	0.000	0.000	0.000	0.000
193	A	195	THR	0	-0.042	-0.019	33.721	0.184	0.184	0.000	0.000	0.000	0.000
194	A	196	GLU	-1	-0.839	-0.917	36.663	8.258	8.258	0.000	0.000	0.000	0.000
195	A	197	LEU	0	0.011	0.006	29.859	0.032	0.032	0.000	0.000	0.000	0.000
196	A	198	VAL	0	-0.051	-0.002	32.690	0.178	0.178	0.000	0.000	0.000	0.000
197	A	199	GLU	-1	-0.974	-0.993	33.854	7.975	7.975	0.000	0.000	0.000	0.000
198	A	200	GLU	-1	-0.820	-0.852	34.376	8.943	8.943	0.000	0.000	0.000	0.000
199	A	201	GLU	-1	-0.950	-0.964	32.119	9.454	9.454	0.000	0.000	0.000	0.000
200	A	202	PHE	0	0.032	0.028	25.882	0.362	0.362	0.000	0.000	0.000	0.000
201	A	203	LEU	0	-0.061	-0.044	26.931	0.546	0.546	0.000	0.000	0.000	0.000
202	A	204	ILE	0	0.067	0.046	26.874	-0.415	-0.415	0.000	0.000	0.000	0.000
203	A	205	ASN	0	-0.030	-0.035	29.363	-0.662	-0.662	0.000	0.000	0.000	0.000
204	A	206	LYS	1	0.884	0.945	30.170	-8.380	-8.380	0.000	0.000	0.000	0.000
205	A	207	LYS	1	0.882	0.938	30.570	-9.838	-9.838	0.000	0.000	0.000	0.000
206	A	208	SER	0	0.027	0.036	26.062	0.108	0.108	0.000	0.000	0.000	0.000
207	A	209	PRO	0	-0.030	-0.039	22.852	-0.443	-0.443	0.000	0.000	0.000	0.000
208	A	210	TYR	0	-0.004	-0.007	24.342	-0.257	-0.257	0.000	0.000	0.000	0.000
209	A	211	ARG	1	0.851	0.916	23.108	-12.357	-12.357	0.000	0.000	0.000	0.000
210	A	212	ILE	0	-0.014	-0.008	21.944	-0.611	-0.611	0.000	0.000	0.000	0.000
211	A	213	ASP	-1	-0.864	-0.933	23.445	12.287	12.287	0.000	0.000	0.000	0.000
212	A	214	LYS	1	0.921	0.961	17.694	-17.012	-17.012	0.000	0.000	0.000	0.000
213	A	215	ASP	-1	-0.854	-0.918	22.882	12.166	12.166	0.000	0.000	0.000	0.000
214	A	216	SER	0	-0.066	-0.042	25.659	-0.074	-0.074	0.000	0.000	0.000	0.000
215	A	217	LEU	0	-0.094	-0.037	20.718	-0.088	-0.088	0.000	0.000	0.000	0.000
216	A	218	ASP	-1	-0.982	-0.980	21.147	14.212	14.212	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:GLU)