FMO DATABASE

FMODB ID: 3953L

Calculation Name: 2QG3-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: 2QG3

Chain ID: A

ChEMBL ID:
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UniProt ID: O28220

Base Structure: X-ray

Registration Date: 2023-09-20

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	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	195
LigandCharge	DAR=1
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2069194.002746
FMO2-HF: Nuclear repulsion	1992526.678087
FMO2-HF: Total energy	-76667.324659
FMO2-MP2: Total energy	-76891.905628

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:2:MET)

Summations of interaction energy for fragment #1(A:2:MET)

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.
-7.224	-1.249	2.958	-3.231	-5.702	-0.026

Interaction energy analysis for fragmet #1(A:2:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.010 / q_NPA : -0.001

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	4	GLU	-1	-0.717	-0.848	3.806	-2.464	-0.524	-0.011	-0.770	-1.160	0.000
4	A	5	GLN	0	-0.046	-0.036	2.597	-3.740	-1.950	0.909	-1.132	-1.568	-0.015
5	A	6	PHE	0	0.008	0.000	2.694	0.331	1.543	0.186	-0.363	-1.035	0.000
6	A	7	LYS	1	0.907	0.955	4.664	1.402	1.553	-0.001	-0.017	-0.133	0.000
7	A	8	LYS	1	0.972	0.984	7.692	1.585	1.585	0.000	0.000	0.000	0.000
8	A	9	GLU	-1	-0.859	-0.886	7.972	-0.333	-0.333	0.000	0.000	0.000	0.000
9	A	10	LYS	1	0.910	0.954	7.826	0.571	0.571	0.000	0.000	0.000	0.000
10	A	11	LEU	0	0.051	0.026	10.718	0.125	0.125	0.000	0.000	0.000	0.000
11	A	12	ARG	1	0.838	0.887	12.023	0.636	0.636	0.000	0.000	0.000	0.000
12	A	13	GLY	0	-0.008	-0.001	13.724	0.072	0.072	0.000	0.000	0.000	0.000
13	A	14	TYR	0	-0.039	-0.050	15.110	0.052	0.052	0.000	0.000	0.000	0.000
14	A	15	LEU	0	0.029	0.000	16.666	0.042	0.042	0.000	0.000	0.000	0.000
15	A	16	GLU	-1	-0.824	-0.886	18.421	-0.182	-0.182	0.000	0.000	0.000	0.000
16	A	17	ALA	0	-0.019	-0.001	19.652	0.031	0.031	0.000	0.000	0.000	0.000
17	A	18	LYS	1	0.854	0.916	21.108	0.266	0.266	0.000	0.000	0.000	0.000
18	A	19	ASN	0	-0.033	-0.020	22.490	0.025	0.025	0.000	0.000	0.000	0.000
19	A	20	GLN	0	-0.075	-0.038	22.598	0.036	0.036	0.000	0.000	0.000	0.000
20	A	21	ARG	1	0.886	0.936	26.074	0.151	0.151	0.000	0.000	0.000	0.000
21	A	22	LYS	1	0.839	0.916	23.901	0.137	0.137	0.000	0.000	0.000	0.000
22	A	23	VAL	0	-0.002	-0.005	21.467	-0.008	-0.008	0.000	0.000	0.000	0.000
23	A	24	ASP	-1	-0.776	-0.872	24.129	-0.107	-0.107	0.000	0.000	0.000	0.000
24	A	25	PHE	0	0.026	-0.010	25.964	-0.008	-0.008	0.000	0.000	0.000	0.000
25	A	26	ASP	-1	-0.751	-0.831	28.077	-0.111	-0.111	0.000	0.000	0.000	0.000
26	A	27	ILE	0	0.003	-0.001	22.234	0.001	0.001	0.000	0.000	0.000	0.000
27	A	28	VAL	0	0.004	0.001	22.996	-0.018	-0.018	0.000	0.000	0.000	0.000
28	A	29	GLU	-1	-0.857	-0.904	22.769	-0.152	-0.152	0.000	0.000	0.000	0.000
29	A	30	LEU	0	0.045	0.026	20.975	-0.015	-0.015	0.000	0.000	0.000	0.000
30	A	31	LEU	0	-0.018	-0.022	18.196	-0.023	-0.023	0.000	0.000	0.000	0.000
31	A	32	ASP	-1	-0.789	-0.854	18.008	-0.295	-0.295	0.000	0.000	0.000	0.000
32	A	33	LEU	0	0.032	0.033	18.953	-0.030	-0.030	0.000	0.000	0.000	0.000
33	A	34	ILE	0	-0.008	0.003	14.777	-0.019	-0.019	0.000	0.000	0.000	0.000
34	A	35	ASN	0	-0.017	-0.029	13.972	-0.114	-0.114	0.000	0.000	0.000	0.000
35	A	36	SER	0	-0.054	-0.021	15.015	-0.048	-0.048	0.000	0.000	0.000	0.000
36	A	37	PHE	0	0.007	0.013	14.755	0.024	0.024	0.000	0.000	0.000	0.000
37	A	38	ASP	-1	-0.870	-0.948	11.094	-0.460	-0.460	0.000	0.000	0.000	0.000
38	A	39	ASP	-1	-0.828	-0.936	9.899	-0.351	-0.351	0.000	0.000	0.000	0.000
39	A	40	PHE	0	-0.032	-0.020	9.758	-0.079	-0.079	0.000	0.000	0.000	0.000
40	A	41	VAL	0	-0.026	-0.003	8.229	-0.059	-0.059	0.000	0.000	0.000	0.000
41	A	42	THR	0	0.021	0.029	11.014	0.035	0.035	0.000	0.000	0.000	0.000
42	A	43	LEU	0	-0.091	-0.053	9.189	-0.044	-0.044	0.000	0.000	0.000	0.000
43	A	44	SER	0	-0.011	-0.014	13.323	0.028	0.028	0.000	0.000	0.000	0.000
44	A	45	SER	0	0.018	0.009	16.978	-0.014	-0.014	0.000	0.000	0.000	0.000
45	A	46	CYS	0	-0.082	-0.003	20.052	0.013	0.013	0.000	0.000	0.000	0.000
46	A	47	SER	0	0.005	-0.033	23.729	0.002	0.002	0.000	0.000	0.000	0.000
47	A	48	GLY	0	0.009	0.001	26.138	0.006	0.006	0.000	0.000	0.000	0.000
48	A	49	ARG	1	0.914	0.938	26.726	0.065	0.065	0.000	0.000	0.000	0.000
49	A	50	ILE	0	0.018	0.029	31.557	0.004	0.004	0.000	0.000	0.000	0.000
50	A	51	ALA	0	-0.038	-0.024	33.799	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	52	VAL	0	0.047	0.026	35.839	0.003	0.003	0.000	0.000	0.000	0.000
52	A	53	VAL	0	-0.047	-0.018	34.392	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	54	ASP	-1	-0.699	-0.845	37.777	-0.017	-0.017	0.000	0.000	0.000	0.000
54	A	55	LEU	0	-0.054	-0.038	35.382	0.000	0.000	0.000	0.000	0.000	0.000
55	A	56	GLU	-1	-0.812	-0.890	39.496	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	57	LYS	1	0.857	0.917	39.195	0.000	0.000	0.000	0.000	0.000	0.000
57	A	58	PRO	0	0.064	0.027	37.491	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	59	GLY	0	-0.019	-0.020	33.408	0.002	0.002	0.000	0.000	0.000	0.000
59	A	60	ASP	-1	-0.827	-0.905	33.153	0.000	0.000	0.000	0.000	0.000	0.000
60	A	61	LYS	1	0.948	0.953	29.793	0.014	0.014	0.000	0.000	0.000	0.000
61	A	62	ALA	0	0.012	0.024	32.627	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	63	SER	0	-0.065	-0.021	34.076	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	64	SER	0	-0.081	-0.035	33.321	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	65	LEU	0	0.042	0.022	35.553	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	66	PHE	0	-0.050	-0.029	31.055	0.000	0.000	0.000	0.000	0.000	0.000
66	A	67	LEU	0	-0.026	0.001	36.510	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	68	GLY	0	0.042	0.016	38.287	0.000	0.000	0.000	0.000	0.000	0.000
68	A	69	LYS	1	0.888	0.940	30.354	0.074	0.074	0.000	0.000	0.000	0.000
69	A	70	TRP	0	0.031	0.024	35.052	0.000	0.000	0.000	0.000	0.000	0.000
70	A	71	HIS	0	-0.048	-0.041	28.561	0.005	0.005	0.000	0.000	0.000	0.000
71	A	72	GLU	-1	-0.881	-0.945	32.704	-0.073	-0.073	0.000	0.000	0.000	0.000
72	A	73	GLY	0	-0.056	-0.033	35.518	0.003	0.003	0.000	0.000	0.000	0.000
73	A	74	VAL	0	0.002	-0.001	38.625	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	75	GLU	-1	-0.858	-0.930	40.914	-0.033	-0.033	0.000	0.000	0.000	0.000
75	A	76	VAL	0	-0.017	-0.024	44.379	0.000	0.000	0.000	0.000	0.000	0.000
76	A	77	SER	0	0.038	0.007	46.190	0.001	0.001	0.000	0.000	0.000	0.000
77	A	78	GLU	-1	-0.813	-0.892	42.236	-0.044	-0.044	0.000	0.000	0.000	0.000
78	A	79	VAL	0	-0.026	-0.014	41.260	0.000	0.000	0.000	0.000	0.000	0.000
79	A	80	ALA	0	0.007	-0.009	43.693	0.001	0.001	0.000	0.000	0.000	0.000
80	A	81	GLU	-1	-0.843	-0.908	45.563	-0.034	-0.034	0.000	0.000	0.000	0.000
81	A	82	ALA	0	0.036	0.007	41.853	0.001	0.001	0.000	0.000	0.000	0.000
82	A	83	ALA	0	-0.001	-0.001	43.982	0.001	0.001	0.000	0.000	0.000	0.000
83	A	84	LEU	0	-0.005	0.011	45.148	0.002	0.002	0.000	0.000	0.000	0.000
84	A	85	ARG	1	0.757	0.874	42.168	0.035	0.035	0.000	0.000	0.000	0.000
85	A	86	SER	0	-0.060	-0.027	44.429	0.001	0.001	0.000	0.000	0.000	0.000
86	A	87	ARG	1	0.883	0.920	44.705	0.020	0.020	0.000	0.000	0.000	0.000
87	A	88	LYS	1	0.795	0.889	41.007	0.012	0.012	0.000	0.000	0.000	0.000
88	A	89	VAL	0	0.041	0.036	42.813	0.000	0.000	0.000	0.000	0.000	0.000
89	A	90	ALA	0	0.029	0.024	41.827	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	91	TRP	0	-0.015	-0.020	38.409	0.002	0.002	0.000	0.000	0.000	0.000
91	A	92	LEU	0	0.022	0.026	38.841	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	93	ILE	0	-0.026	-0.030	32.923	0.002	0.002	0.000	0.000	0.000	0.000
93	A	94	GLN	0	-0.005	-0.004	31.649	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	95	TYR	0	-0.070	-0.042	28.173	0.003	0.003	0.000	0.000	0.000	0.000
95	A	96	PRO	0	0.036	0.024	27.004	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	97	PRO	0	-0.009	-0.005	25.161	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	98	ILE	0	-0.069	-0.024	20.161	0.005	0.005	0.000	0.000	0.000	0.000
98	A	99	ILE	0	0.046	0.021	17.097	-0.011	-0.011	0.000	0.000	0.000	0.000
99	A	100	HIS	1	0.763	0.875	13.946	0.153	0.153	0.000	0.000	0.000	0.000
100	A	101	VAL	0	0.080	0.031	12.054	-0.019	-0.019	0.000	0.000	0.000	0.000
101	A	102	ALA	0	-0.022	0.012	6.986	0.044	0.044	0.000	0.000	0.000	0.000
102	A	103	CYS	0	-0.020	-0.007	8.258	0.042	0.042	0.000	0.000	0.000	0.000
103	A	104	ARG	1	0.833	0.924	5.994	-0.388	-0.388	0.000	0.000	0.000	0.000
104	A	105	ASN	0	-0.017	-0.015	6.160	0.028	0.028	0.000	0.000	0.000	0.000
105	A	106	ILE	0	0.053	0.017	8.706	-0.029	-0.029	0.000	0.000	0.000	0.000
106	A	107	GLY	0	0.004	0.001	11.481	0.002	0.002	0.000	0.000	0.000	0.000
107	A	108	ALA	0	0.030	0.023	10.948	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	109	ALA	0	0.038	0.010	11.266	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	110	LYS	1	0.894	0.942	13.150	0.036	0.036	0.000	0.000	0.000	0.000
110	A	111	LEU	0	0.038	0.029	16.223	0.013	0.013	0.000	0.000	0.000	0.000
111	A	112	LEU	0	0.040	0.024	14.435	0.013	0.013	0.000	0.000	0.000	0.000
112	A	113	MET	0	-0.019	0.001	16.281	0.014	0.014	0.000	0.000	0.000	0.000
113	A	114	ASN	0	-0.031	-0.001	18.624	0.013	0.013	0.000	0.000	0.000	0.000
114	A	115	ALA	0	0.077	0.054	20.511	0.010	0.010	0.000	0.000	0.000	0.000
115	A	116	ALA	0	0.024	0.013	20.282	0.008	0.008	0.000	0.000	0.000	0.000
116	A	117	ASN	0	-0.060	-0.060	21.917	0.018	0.018	0.000	0.000	0.000	0.000
117	A	118	THR	0	0.027	0.008	24.665	0.011	0.011	0.000	0.000	0.000	0.000
118	A	119	ALA	0	0.008	0.026	25.284	0.005	0.005	0.000	0.000	0.000	0.000
119	A	120	GLY	0	0.018	0.010	27.055	0.004	0.004	0.000	0.000	0.000	0.000
120	A	121	PHE	0	-0.040	-0.014	23.764	0.007	0.007	0.000	0.000	0.000	0.000
121	A	122	ARG	1	0.856	0.931	24.418	0.047	0.047	0.000	0.000	0.000	0.000
122	A	123	ARG	1	0.928	0.948	23.851	0.030	0.030	0.000	0.000	0.000	0.000
123	A	124	SER	0	0.051	0.040	19.799	-0.007	-0.007	0.000	0.000	0.000	0.000
124	A	125	GLY	0	0.002	-0.020	17.877	0.014	0.014	0.000	0.000	0.000	0.000
125	A	126	VAL	0	-0.013	0.003	11.432	-0.022	-0.022	0.000	0.000	0.000	0.000
126	A	127	ILE	0	-0.016	0.003	13.388	0.035	0.035	0.000	0.000	0.000	0.000
127	A	128	SER	0	-0.005	-0.008	9.616	0.047	0.047	0.000	0.000	0.000	0.000
128	A	129	LEU	0	0.037	0.005	9.494	-0.090	-0.090	0.000	0.000	0.000	0.000
129	A	130	SER	0	-0.026	0.008	5.373	-0.126	-0.126	0.000	0.000	0.000	0.000
130	A	131	ASN	0	0.002	-0.008	2.562	-4.058	-3.218	1.876	-0.949	-1.767	-0.011
131	A	132	TYR	0	0.039	0.006	5.175	0.123	0.165	-0.001	0.000	-0.039	0.000
132	A	133	VAL	0	0.003	-0.001	8.559	-0.008	-0.008	0.000	0.000	0.000	0.000
133	A	134	VAL	0	-0.009	-0.006	10.583	0.092	0.092	0.000	0.000	0.000	0.000
134	A	135	GLU	-1	-0.851	-0.920	13.948	-0.091	-0.091	0.000	0.000	0.000	0.000
135	A	136	ILE	0	0.020	0.003	17.067	0.017	0.017	0.000	0.000	0.000	0.000
136	A	137	ALA	0	0.064	0.023	19.909	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	138	SER	0	0.011	-0.012	23.062	0.006	0.006	0.000	0.000	0.000	0.000
138	A	139	LEU	0	-0.037	-0.025	26.623	0.000	0.000	0.000	0.000	0.000	0.000
139	A	140	GLU	-1	-0.868	-0.918	26.451	-0.040	-0.040	0.000	0.000	0.000	0.000
140	A	141	DAR	1	0.829	0.912	27.967	0.030	0.030	0.000	0.000	0.000	0.000
141	A	142	ILE	0	-0.002	0.027	33.397	0.002	0.002	0.000	0.000	0.000	0.000
142	A	143	GLU	-1	-0.882	-0.982	33.964	-0.021	-0.021	0.000	0.000	0.000	0.000
143	A	144	LEU	0	-0.055	-0.016	36.943	0.003	0.003	0.000	0.000	0.000	0.000
144	A	145	PRO	0	0.001	0.015	40.626	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	146	VAL	0	0.000	-0.017	43.037	0.000	0.000	0.000	0.000	0.000	0.000
146	A	147	ALA	0	0.039	0.015	45.373	0.000	0.000	0.000	0.000	0.000	0.000
147	A	148	GLU	-1	-0.831	-0.909	45.979	-0.008	-0.008	0.000	0.000	0.000	0.000
148	A	149	LYS	1	0.780	0.878	47.535	0.009	0.009	0.000	0.000	0.000	0.000
149	A	150	GLY	0	0.006	0.009	48.360	0.000	0.000	0.000	0.000	0.000	0.000
150	A	151	LEU	0	-0.029	-0.003	49.977	0.000	0.000	0.000	0.000	0.000	0.000
151	A	152	MET	0	-0.009	0.009	47.634	0.000	0.000	0.000	0.000	0.000	0.000
152	A	153	LEU	0	-0.023	-0.011	46.731	0.001	0.001	0.000	0.000	0.000	0.000
153	A	154	VAL	0	-0.042	-0.009	47.486	0.001	0.001	0.000	0.000	0.000	0.000
154	A	155	ASP	-1	-0.844	-0.918	50.673	-0.015	-0.015	0.000	0.000	0.000	0.000
155	A	156	ASP	-1	-0.867	-0.952	51.167	-0.022	-0.022	0.000	0.000	0.000	0.000
156	A	157	ALA	0	0.020	0.019	50.974	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	158	TYR	0	0.008	-0.007	45.208	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	159	LEU	0	0.031	0.010	45.199	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	160	SER	0	0.062	0.011	45.996	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	161	TYR	0	-0.109	-0.029	45.369	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	162	VAL	0	0.017	-0.001	42.516	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	163	VAL	0	0.023	0.019	41.636	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	164	ARG	1	0.916	0.940	41.433	0.022	0.022	0.000	0.000	0.000	0.000
164	A	165	TRP	0	-0.001	0.014	38.323	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	166	ALA	0	-0.009	-0.014	37.660	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	167	ASN	0	0.025	-0.004	36.813	-0.006	-0.006	0.000	0.000	0.000	0.000
167	A	168	GLU	-1	-0.845	-0.899	37.490	-0.037	-0.037	0.000	0.000	0.000	0.000
168	A	169	LYS	1	0.859	0.933	33.794	0.034	0.034	0.000	0.000	0.000	0.000
169	A	170	LEU	0	0.038	0.031	31.574	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	171	LEU	0	0.011	0.005	32.647	-0.006	-0.006	0.000	0.000	0.000	0.000
171	A	172	LYS	1	0.886	0.929	33.517	0.034	0.034	0.000	0.000	0.000	0.000
172	A	173	GLY	0	-0.051	-0.025	29.574	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	174	LYS	1	0.826	0.888	28.739	0.080	0.080	0.000	0.000	0.000	0.000
174	A	175	GLU	-1	-0.863	-0.920	30.066	-0.059	-0.059	0.000	0.000	0.000	0.000
175	A	176	LYS	1	0.779	0.902	27.331	0.057	0.057	0.000	0.000	0.000	0.000
176	A	177	LEU	0	-0.020	-0.011	24.146	-0.007	-0.007	0.000	0.000	0.000	0.000
177	A	178	GLY	0	0.043	0.027	26.017	-0.009	-0.009	0.000	0.000	0.000	0.000
178	A	179	ARG	1	0.901	0.939	28.230	0.060	0.060	0.000	0.000	0.000	0.000
179	A	180	LEU	0	-0.050	-0.022	20.638	0.000	0.000	0.000	0.000	0.000	0.000
180	A	181	GLN	0	-0.031	-0.032	23.596	-0.015	-0.015	0.000	0.000	0.000	0.000
181	A	182	GLU	-1	-0.846	-0.927	24.859	-0.085	-0.085	0.000	0.000	0.000	0.000
182	A	183	ALA	0	-0.039	0.000	24.485	0.000	0.000	0.000	0.000	0.000	0.000
183	A	184	LEU	0	-0.025	-0.025	19.041	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	185	GLU	-1	-0.797	-0.873	22.553	-0.134	-0.134	0.000	0.000	0.000	0.000
185	A	186	SER	0	-0.066	-0.041	25.118	0.006	0.006	0.000	0.000	0.000	0.000
186	A	187	LEU	0	-0.053	-0.025	20.319	0.003	0.003	0.000	0.000	0.000	0.000
187	A	188	GLN	0	-0.053	-0.044	19.738	0.012	0.012	0.000	0.000	0.000	0.000
188	A	189	ARG	1	0.806	0.873	22.976	0.117	0.117	0.000	0.000	0.000	0.000
189	A	190	GLU	-1	-0.939	-0.953	25.665	-0.059	-0.059	0.000	0.000	0.000	0.000
190	A	191	ASN	0	-0.023	-0.017	26.572	0.012	0.012	0.000	0.000	0.000	0.000
191	A	192	ALA	0	-0.036	-0.010	28.366	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	193	TYR	0	-0.055	-0.036	29.223	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	194	CYS	0	-0.053	-0.026	30.554	0.007	0.007	0.000	0.000	0.000	0.000
194	A	195	SER	0	0.001	0.009	28.727	-0.006	-0.006	0.000	0.000	0.000	0.000
195	A	196	ASP	-1	-0.944	-0.961	27.804	-0.050	-0.050	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:MET)