FMO DATABASE

FMODB ID: VQKM1

Calculation Name: 2CVB-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2CVB

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SKQ0

Base Structure: X-ray

Registration Date: 2023-09-22

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	186
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2148454.342608
FMO2-HF: Nuclear repulsion	2074449.420944
FMO2-HF: Total energy	-74004.921664
FMO2-MP2: Total energy	-74222.770969

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:LEU)

Summations of interaction energy for fragment #1(A:2: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.
-13.406	-5.928	11.933	-7.241	-12.174	-0.051

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.063 / q_NPA : -0.025

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	TYR	0	-0.003	-0.003	3.814	-1.882	0.339	-0.028	-1.036	-1.158	0.003
4	A	5	PRO	0	0.017	0.029	2.466	-1.592	-0.125	0.968	-0.391	-2.045	0.000
5	A	6	GLU	-1	-0.782	-0.888	4.330	-0.279	-0.157	0.000	-0.029	-0.094	0.000
6	A	7	LEU	0	-0.036	-0.018	6.868	-0.021	-0.021	0.000	0.000	0.000	0.000
7	A	8	PRO	0	-0.017	0.000	7.304	0.000	0.000	0.000	0.000	0.000	0.000
8	A	9	LEU	0	0.049	0.007	9.571	0.024	0.024	0.000	0.000	0.000	0.000
9	A	10	GLU	-1	-0.912	-0.984	12.786	-0.061	-0.061	0.000	0.000	0.000	0.000
10	A	11	SER	0	-0.093	-0.025	11.603	0.018	0.018	0.000	0.000	0.000	0.000
11	A	12	PRO	0	0.045	0.001	13.699	-0.003	-0.003	0.000	0.000	0.000	0.000
12	A	13	LEU	0	0.006	0.016	15.846	-0.009	-0.009	0.000	0.000	0.000	0.000
13	A	14	ILE	0	-0.046	-0.003	13.088	0.012	0.012	0.000	0.000	0.000	0.000
14	A	15	ASP	-1	-0.762	-0.882	17.680	-0.028	-0.028	0.000	0.000	0.000	0.000
15	A	16	ALA	0	-0.002	-0.008	20.524	0.000	0.000	0.000	0.000	0.000	0.000
16	A	17	GLU	-1	-0.882	-0.933	22.723	-0.012	-0.012	0.000	0.000	0.000	0.000
17	A	18	LEU	0	-0.023	-0.002	22.760	0.001	0.001	0.000	0.000	0.000	0.000
18	A	19	PRO	0	-0.009	-0.005	27.153	0.002	0.002	0.000	0.000	0.000	0.000
19	A	20	ASP	-1	-0.706	-0.834	29.627	-0.040	-0.040	0.000	0.000	0.000	0.000
20	A	21	PRO	0	-0.042	-0.033	30.900	0.003	0.003	0.000	0.000	0.000	0.000
21	A	22	ARG	1	0.788	0.884	33.382	0.038	0.038	0.000	0.000	0.000	0.000
22	A	23	GLY	0	-0.026	-0.008	35.664	0.002	0.002	0.000	0.000	0.000	0.000
23	A	24	GLY	0	-0.025	-0.010	35.693	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	25	ARG	1	0.833	0.898	28.446	0.013	0.013	0.000	0.000	0.000	0.000
25	A	26	TYR	0	0.015	0.007	29.376	0.001	0.001	0.000	0.000	0.000	0.000
26	A	27	ARG	1	0.934	0.970	26.367	0.008	0.008	0.000	0.000	0.000	0.000
27	A	28	LEU	0	-0.017	-0.012	21.287	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	29	SER	0	-0.035	-0.043	24.641	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	30	GLN	0	-0.008	0.008	26.024	0.003	0.003	0.000	0.000	0.000	0.000
30	A	31	PHE	0	-0.026	-0.008	26.983	0.001	0.001	0.000	0.000	0.000	0.000
31	A	32	HIS	0	0.022	0.008	28.278	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	33	GLU	-1	-0.914	-0.939	29.833	-0.031	-0.031	0.000	0.000	0.000	0.000
33	A	34	PRO	0	0.017	0.014	28.735	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	35	LEU	0	0.019	0.019	25.133	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	36	LEU	0	-0.009	0.007	22.921	0.003	0.003	0.000	0.000	0.000	0.000
36	A	37	ALA	0	0.014	0.006	22.844	-0.008	-0.008	0.000	0.000	0.000	0.000
37	A	38	VAL	0	0.020	0.013	20.097	0.005	0.005	0.000	0.000	0.000	0.000
38	A	39	VAL	0	-0.010	-0.021	20.629	-0.013	-0.013	0.000	0.000	0.000	0.000
39	A	40	PHE	0	0.031	0.036	17.481	0.006	0.006	0.000	0.000	0.000	0.000
40	A	41	MET	0	-0.026	-0.045	20.862	-0.007	-0.007	0.000	0.000	0.000	0.000
41	A	42	CYS	0	-0.044	-0.008	23.670	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	43	ASN	0	0.042	0.021	26.228	0.000	0.000	0.000	0.000	0.000	0.000
43	A	44	HIS	0	-0.063	-0.067	24.364	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	45	CYS	0	-0.095	0.004	19.736	-0.011	-0.011	0.000	0.000	0.000	0.000
45	A	46	PRO	0	0.028	-0.007	26.787	0.002	0.002	0.000	0.000	0.000	0.000
46	A	47	TYR	0	0.047	-0.001	24.057	0.003	0.003	0.000	0.000	0.000	0.000
47	A	48	VAL	0	0.043	0.038	24.700	0.000	0.000	0.000	0.000	0.000	0.000
48	A	49	LYS	1	0.916	0.953	26.860	0.063	0.063	0.000	0.000	0.000	0.000
49	A	50	GLY	0	-0.021	0.007	29.566	0.004	0.004	0.000	0.000	0.000	0.000
50	A	51	SER	0	0.004	-0.018	26.639	0.001	0.001	0.000	0.000	0.000	0.000
51	A	52	ILE	0	0.003	0.006	29.009	0.001	0.001	0.000	0.000	0.000	0.000
52	A	53	GLY	0	0.012	0.012	30.308	0.003	0.003	0.000	0.000	0.000	0.000
53	A	54	GLU	-1	-0.799	-0.880	29.325	-0.071	-0.071	0.000	0.000	0.000	0.000
54	A	55	LEU	0	0.016	-0.006	25.435	0.001	0.001	0.000	0.000	0.000	0.000
55	A	56	VAL	0	-0.005	0.009	29.511	0.002	0.002	0.000	0.000	0.000	0.000
56	A	57	ALA	0	0.005	0.007	32.765	0.003	0.003	0.000	0.000	0.000	0.000
57	A	58	LEU	0	-0.021	-0.011	28.065	0.002	0.002	0.000	0.000	0.000	0.000
58	A	59	ALA	0	0.005	0.010	30.993	0.002	0.002	0.000	0.000	0.000	0.000
59	A	60	GLU	-1	-0.891	-0.944	32.280	-0.031	-0.031	0.000	0.000	0.000	0.000
60	A	61	ARG	1	0.933	0.964	34.539	0.046	0.046	0.000	0.000	0.000	0.000
61	A	62	TYR	0	-0.098	-0.085	30.723	0.001	0.001	0.000	0.000	0.000	0.000
62	A	63	ARG	1	0.934	0.975	33.319	0.033	0.033	0.000	0.000	0.000	0.000
63	A	64	GLY	0	-0.036	-0.014	34.558	0.001	0.001	0.000	0.000	0.000	0.000
64	A	65	LYS	1	0.895	0.945	32.398	0.035	0.035	0.000	0.000	0.000	0.000
65	A	66	VAL	0	0.031	0.004	27.029	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	67	ALA	0	-0.016	0.015	28.227	0.001	0.001	0.000	0.000	0.000	0.000
67	A	68	PHE	0	0.014	-0.003	26.733	-0.005	-0.005	0.000	0.000	0.000	0.000
68	A	69	VAL	0	0.018	0.011	24.979	0.005	0.005	0.000	0.000	0.000	0.000
69	A	70	GLY	0	-0.017	0.005	24.850	-0.008	-0.008	0.000	0.000	0.000	0.000
70	A	71	ILE	0	-0.001	0.000	21.082	0.006	0.006	0.000	0.000	0.000	0.000
71	A	72	ASN	0	-0.004	-0.040	23.086	-0.017	-0.017	0.000	0.000	0.000	0.000
72	A	73	ALA	0	0.039	0.013	20.176	0.006	0.006	0.000	0.000	0.000	0.000
73	A	74	ASN	0	-0.021	-0.017	21.959	-0.011	-0.011	0.000	0.000	0.000	0.000
74	A	75	ASP	-1	-0.818	-0.912	23.335	-0.045	-0.045	0.000	0.000	0.000	0.000
75	A	76	TYR	0	-0.031	-0.040	24.954	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	77	GLU	-1	-0.846	-0.892	28.289	-0.031	-0.031	0.000	0.000	0.000	0.000
77	A	78	LYS	1	0.910	0.962	23.632	0.078	0.078	0.000	0.000	0.000	0.000
78	A	79	TYR	0	-0.044	-0.031	24.437	-0.006	-0.006	0.000	0.000	0.000	0.000
79	A	80	PRO	0	0.082	0.039	28.807	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	81	GLU	-1	-0.975	-0.994	30.984	-0.053	-0.053	0.000	0.000	0.000	0.000
81	A	82	ASP	-1	-0.736	-0.845	26.648	-0.073	-0.073	0.000	0.000	0.000	0.000
82	A	83	ALA	0	0.043	0.020	29.328	0.000	0.000	0.000	0.000	0.000	0.000
83	A	84	PRO	0	0.059	0.010	30.674	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	85	GLU	-1	-0.921	-0.959	32.531	-0.026	-0.026	0.000	0.000	0.000	0.000
85	A	86	LYS	1	0.929	0.964	33.241	0.036	0.036	0.000	0.000	0.000	0.000
86	A	87	MET	0	-0.057	0.025	28.506	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	88	ALA	0	0.013	0.016	32.742	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	89	ALA	0	0.065	0.033	35.939	0.000	0.000	0.000	0.000	0.000	0.000
89	A	90	PHE	0	-0.015	-0.007	30.271	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	91	ALA	0	-0.008	-0.021	33.914	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	92	GLU	-1	-0.929	-0.968	35.074	-0.030	-0.030	0.000	0.000	0.000	0.000
92	A	93	GLU	-1	-0.998	-0.988	36.734	-0.043	-0.043	0.000	0.000	0.000	0.000
93	A	94	HIS	1	0.817	0.903	34.268	0.049	0.049	0.000	0.000	0.000	0.000
94	A	95	GLY	0	0.050	0.037	35.904	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	96	ILE	0	-0.028	-0.011	30.899	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	97	PHE	0	-0.022	-0.013	34.291	0.002	0.002	0.000	0.000	0.000	0.000
97	A	98	PHE	0	-0.039	0.002	28.359	0.002	0.002	0.000	0.000	0.000	0.000
98	A	99	PRO	0	0.025	0.010	29.537	0.000	0.000	0.000	0.000	0.000	0.000
99	A	100	TYR	0	-0.029	-0.024	26.889	-0.008	-0.008	0.000	0.000	0.000	0.000
100	A	101	LEU	0	0.015	-0.016	25.965	0.003	0.003	0.000	0.000	0.000	0.000
101	A	102	LEU	0	0.008	0.011	26.200	-0.007	-0.007	0.000	0.000	0.000	0.000
102	A	103	ASP	-1	-0.824	-0.932	19.959	-0.063	-0.063	0.000	0.000	0.000	0.000
103	A	104	GLU	-1	-0.862	-0.946	23.047	-0.035	-0.035	0.000	0.000	0.000	0.000
104	A	105	THR	0	-0.021	-0.025	21.530	-0.006	-0.006	0.000	0.000	0.000	0.000
105	A	106	GLN	0	-0.018	-0.005	18.532	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	107	GLU	-1	-0.865	-0.932	17.000	-0.031	-0.031	0.000	0.000	0.000	0.000
107	A	108	VAL	0	0.024	0.022	16.336	-0.008	-0.008	0.000	0.000	0.000	0.000
108	A	109	ALA	0	0.006	-0.004	16.142	-0.016	-0.016	0.000	0.000	0.000	0.000
109	A	110	LYS	1	0.893	0.947	12.920	0.074	0.074	0.000	0.000	0.000	0.000
110	A	111	ALA	0	-0.021	0.000	11.637	-0.039	-0.039	0.000	0.000	0.000	0.000
111	A	112	TYR	0	-0.035	-0.053	12.136	-0.017	-0.017	0.000	0.000	0.000	0.000
112	A	113	ARG	1	0.808	0.899	6.817	0.293	0.293	0.000	0.000	0.000	0.000
113	A	114	ALA	0	0.004	0.033	10.697	-0.046	-0.046	0.000	0.000	0.000	0.000
114	A	115	LEU	0	-0.025	-0.040	9.549	-0.013	-0.013	0.000	0.000	0.000	0.000
115	A	116	ARG	1	0.841	0.926	13.152	0.282	0.282	0.000	0.000	0.000	0.000
116	A	117	THR	0	0.001	0.040	17.307	0.008	0.008	0.000	0.000	0.000	0.000
117	A	118	PRO	0	-0.037	-0.036	20.806	0.002	0.002	0.000	0.000	0.000	0.000
118	A	119	GLU	-1	-0.761	-0.872	13.713	-0.258	-0.258	0.000	0.000	0.000	0.000
119	A	120	VAL	0	-0.020	-0.008	18.510	0.008	0.008	0.000	0.000	0.000	0.000
120	A	121	PHE	0	0.009	-0.004	13.043	-0.015	-0.015	0.000	0.000	0.000	0.000
121	A	122	LEU	0	-0.004	0.002	18.261	0.011	0.011	0.000	0.000	0.000	0.000
122	A	123	PHE	0	0.006	-0.009	16.651	-0.007	-0.007	0.000	0.000	0.000	0.000
123	A	124	ASP	-1	-0.757	-0.888	21.021	-0.050	-0.050	0.000	0.000	0.000	0.000
124	A	125	GLU	-1	-0.842	-0.925	23.506	-0.040	-0.040	0.000	0.000	0.000	0.000
125	A	126	ARG	1	0.843	0.941	21.281	0.043	0.043	0.000	0.000	0.000	0.000
126	A	127	ARG	1	0.766	0.859	21.593	0.043	0.043	0.000	0.000	0.000	0.000
127	A	128	LEU	0	-0.003	0.007	17.771	0.001	0.001	0.000	0.000	0.000	0.000
128	A	129	LEU	0	-0.088	-0.033	13.012	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	130	ARG	1	0.889	0.937	16.521	0.065	0.065	0.000	0.000	0.000	0.000
130	A	131	TYR	0	-0.016	-0.029	17.857	-0.007	-0.007	0.000	0.000	0.000	0.000
131	A	132	HIS	1	0.832	0.905	11.340	0.255	0.255	0.000	0.000	0.000	0.000
132	A	133	GLY	0	-0.033	-0.011	15.538	-0.015	-0.015	0.000	0.000	0.000	0.000
133	A	134	ARG	1	0.845	0.932	16.695	0.162	0.162	0.000	0.000	0.000	0.000
134	A	135	VAL	0	0.049	0.048	19.813	0.004	0.004	0.000	0.000	0.000	0.000
135	A	136	ASN	0	0.010	-0.011	23.345	0.002	0.002	0.000	0.000	0.000	0.000
136	A	137	ASP	-1	-0.786	-0.909	23.331	-0.101	-0.101	0.000	0.000	0.000	0.000
137	A	138	ASN	0	-0.062	-0.036	24.434	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	139	PRO	0	-0.010	0.011	23.013	0.006	0.006	0.000	0.000	0.000	0.000
139	A	140	LYS	1	0.876	0.938	26.350	0.094	0.094	0.000	0.000	0.000	0.000
140	A	141	ASP	-1	-0.837	-0.906	28.526	-0.059	-0.059	0.000	0.000	0.000	0.000
141	A	142	PRO	0	0.052	0.025	31.111	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	143	SER	0	-0.084	-0.045	32.526	0.001	0.001	0.000	0.000	0.000	0.000
143	A	144	LYS	1	0.904	0.946	31.236	0.069	0.069	0.000	0.000	0.000	0.000
144	A	145	VAL	0	-0.073	-0.012	28.325	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	146	GLN	0	-0.058	-0.030	28.766	0.006	0.006	0.000	0.000	0.000	0.000
146	A	147	SER	0	-0.068	-0.021	24.743	0.004	0.004	0.000	0.000	0.000	0.000
147	A	148	HIS	1	0.897	0.914	26.773	0.066	0.066	0.000	0.000	0.000	0.000
148	A	149	ASP	-1	-0.842	-0.937	22.037	-0.107	-0.107	0.000	0.000	0.000	0.000
149	A	150	LEU	0	0.026	0.023	22.770	0.001	0.001	0.000	0.000	0.000	0.000
150	A	151	GLU	-1	-0.931	-0.968	24.382	-0.055	-0.055	0.000	0.000	0.000	0.000
151	A	152	ALA	0	-0.008	-0.008	25.679	0.004	0.004	0.000	0.000	0.000	0.000
152	A	153	ALA	0	-0.007	-0.005	22.668	0.003	0.003	0.000	0.000	0.000	0.000
153	A	154	ILE	0	0.018	0.007	24.571	0.003	0.003	0.000	0.000	0.000	0.000
154	A	155	GLU	-1	-0.859	-0.921	26.999	-0.044	-0.044	0.000	0.000	0.000	0.000
155	A	156	ALA	0	-0.034	-0.004	25.732	0.004	0.004	0.000	0.000	0.000	0.000
156	A	157	LEU	0	0.009	0.001	22.697	0.003	0.003	0.000	0.000	0.000	0.000
157	A	158	LEU	0	-0.062	-0.020	26.860	0.005	0.005	0.000	0.000	0.000	0.000
158	A	159	ARG	1	0.844	0.931	30.195	0.055	0.055	0.000	0.000	0.000	0.000
159	A	160	GLY	0	-0.022	0.003	28.559	0.002	0.002	0.000	0.000	0.000	0.000
160	A	161	GLU	-1	-0.966	-0.984	27.464	-0.052	-0.052	0.000	0.000	0.000	0.000
161	A	162	GLU	-1	-0.889	-0.938	20.678	-0.076	-0.076	0.000	0.000	0.000	0.000
162	A	163	PRO	0	-0.013	-0.013	21.004	0.000	0.000	0.000	0.000	0.000	0.000
163	A	164	PRO	0	-0.024	-0.020	21.599	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	165	LEU	0	0.055	0.026	19.231	-0.008	-0.008	0.000	0.000	0.000	0.000
165	A	166	LYS	1	0.888	0.961	17.456	0.122	0.122	0.000	0.000	0.000	0.000
166	A	167	GLH	0	-0.006	-0.022	10.769	0.002	0.002	0.000	0.000	0.000	0.000
167	A	168	ALA	0	0.015	0.010	15.798	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	169	PRO	0	0.048	0.024	13.070	0.007	0.007	0.000	0.000	0.000	0.000
169	A	170	ALA	0	0.044	0.023	15.075	0.019	0.019	0.000	0.000	0.000	0.000
170	A	171	ILE	0	-0.039	-0.012	16.854	-0.014	-0.014	0.000	0.000	0.000	0.000
171	A	172	GLY	0	0.036	-0.009	19.607	0.013	0.013	0.000	0.000	0.000	0.000
172	A	174	THR	0	0.016	0.008	16.357	0.002	0.002	0.000	0.000	0.000	0.000
173	A	175	ILE	0	0.042	0.020	16.034	0.019	0.019	0.000	0.000	0.000	0.000
174	A	176	LYS	1	0.774	0.907	18.402	0.113	0.113	0.000	0.000	0.000	0.000
175	A	177	TRP	0	0.035	0.001	14.280	0.012	0.012	0.000	0.000	0.000	0.000
176	A	178	ARG	1	0.857	0.928	19.344	0.046	0.046	0.000	0.000	0.000	0.000
177	A	179	PRO	0	0.001	-0.010	20.252	-0.005	-0.005	0.000	0.000	0.000	0.000
178	A	180	GLY	0	-0.010	0.009	18.630	0.012	0.012	0.000	0.000	0.000	0.000
179	A	181	ASN	0	-0.046	-0.027	16.796	0.019	0.019	0.000	0.000	0.000	0.000
180	A	182	GLU	-1	-0.939	-0.976	14.993	-0.113	-0.113	0.000	0.000	0.000	0.000
181	A	183	PRO	0	-0.038	0.005	10.113	0.008	0.008	0.000	0.000	0.000	0.000
182	A	184	GLU	-1	-0.923	-0.969	8.945	-0.050	-0.050	0.000	0.000	0.000	0.000
183	A	185	VAL	0	-0.034	-0.013	5.549	-0.165	-0.165	0.000	0.000	0.000	0.000
184	A	186	ARG	1	0.857	0.930	3.232	0.324	0.963	0.061	-0.206	-0.494	0.000
185	A	187	ILE	0	0.072	0.019	2.306	-4.551	-3.076	3.944	-2.326	-3.094	-0.030
186	A	188	GLY	0	0.012	0.026	2.163	-5.663	-4.109	6.988	-3.253	-5.289	-0.024

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