FMO DATABASE

FMODB ID: 4JL3N

Calculation Name: 4NAV-D-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4NAV

Chain ID: D

ChEMBL ID:

UniProt ID: Q8P716

Base Structure: X-ray

Registration Date: 2023-09-21

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	182
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1835936.361328
FMO2-HF: Nuclear repulsion	1767596.940435
FMO2-HF: Total energy	-68339.420893
FMO2-MP2: Total energy	-68539.749923

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(D:1:MET)

Summations of interaction energy for fragment #1(D:1: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.
-5.781	-5.464	5.612	-2.535	-3.395	-0.008

Interaction energy analysis for fragmet #1(D:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.029 / q_NPA : -0.031

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	D	3	TYR	0	-0.003	0.003	3.455	-2.988	-1.445	0.019	-0.715	-0.848	0.000
4	D	4	SER	0	0.042	0.014	5.560	0.958	0.958	0.000	0.000	0.000	0.000
5	D	5	PRO	0	-0.039	-0.013	6.940	-0.073	-0.073	0.000	0.000	0.000	0.000
6	D	6	LEU	0	0.032	0.006	8.826	0.173	0.173	0.000	0.000	0.000	0.000
7	D	7	GLN	0	-0.021	0.008	1.936	-2.107	-3.333	5.593	-1.820	-2.547	-0.008
8	D	8	ASP	-1	-0.937	-0.979	6.809	-1.560	-1.560	0.000	0.000	0.000	0.000
9	D	9	LEU	0	-0.043	-0.016	9.050	0.254	0.254	0.000	0.000	0.000	0.000
10	D	10	PRO	0	-0.023	-0.007	11.950	-0.023	-0.023	0.000	0.000	0.000	0.000
11	D	11	ALA	0	0.061	0.013	14.486	-0.013	-0.013	0.000	0.000	0.000	0.000
12	D	12	ASP	-1	-0.863	-0.924	15.620	-0.385	-0.385	0.000	0.000	0.000	0.000
13	D	13	LEU	0	-0.061	-0.030	15.436	0.037	0.037	0.000	0.000	0.000	0.000
14	D	14	ILE	0	0.030	0.015	11.645	0.018	0.018	0.000	0.000	0.000	0.000
15	D	15	ASP	-1	-0.890	-0.947	15.985	-0.440	-0.440	0.000	0.000	0.000	0.000
16	D	16	ARG	1	0.850	0.926	19.148	0.407	0.407	0.000	0.000	0.000	0.000
17	D	17	ALA	0	0.011	-0.005	17.375	0.031	0.031	0.000	0.000	0.000	0.000
18	D	18	ALA	0	0.029	0.012	18.444	0.019	0.019	0.000	0.000	0.000	0.000
19	D	19	ARG	1	0.872	0.939	19.914	0.324	0.324	0.000	0.000	0.000	0.000
20	D	20	VAL	0	-0.042	-0.004	22.153	0.032	0.032	0.000	0.000	0.000	0.000
21	D	21	ARG	1	0.871	0.942	24.216	0.269	0.269	0.000	0.000	0.000	0.000
22	D	22	LEU	0	-0.004	-0.001	27.155	0.014	0.014	0.000	0.000	0.000	0.000
23	D	23	ALA	0	0.009	0.009	24.788	-0.014	-0.014	0.000	0.000	0.000	0.000
24	D	24	CYS	0	-0.059	-0.022	26.616	0.022	0.022	0.000	0.000	0.000	0.000
25	D	25	PHE	0	0.022	-0.006	23.274	-0.019	-0.019	0.000	0.000	0.000	0.000
26	D	26	ASP	-1	-0.775	-0.895	28.555	-0.176	-0.176	0.000	0.000	0.000	0.000
27	D	27	VAL	0	-0.062	-0.044	29.680	-0.007	-0.007	0.000	0.000	0.000	0.000
28	D	28	ASP	-1	-0.860	-0.970	30.500	-0.170	-0.170	0.000	0.000	0.000	0.000
29	D	29	GLY	0	0.102	0.068	29.815	0.002	0.002	0.000	0.000	0.000	0.000
30	D	30	THR	0	-0.024	-0.010	25.806	-0.024	-0.024	0.000	0.000	0.000	0.000
31	D	31	LEU	0	-0.046	-0.034	25.613	-0.023	-0.023	0.000	0.000	0.000	0.000
32	D	32	THR	0	-0.061	-0.017	27.580	0.010	0.010	0.000	0.000	0.000	0.000
33	D	33	ASP	-1	-0.804	-0.905	28.396	-0.195	-0.195	0.000	0.000	0.000	0.000
34	D	34	GLY	0	-0.019	-0.020	29.324	0.006	0.006	0.000	0.000	0.000	0.000
35	D	35	ARG	1	0.825	0.927	31.129	0.171	0.171	0.000	0.000	0.000	0.000
36	D	36	LEU	0	-0.002	0.004	34.860	-0.003	-0.003	0.000	0.000	0.000	0.000
37	D	37	TYR	0	-0.046	-0.028	33.484	0.007	0.007	0.000	0.000	0.000	0.000
38	D	38	TYR	0	-0.009	0.000	39.839	0.001	0.001	0.000	0.000	0.000	0.000
39	D	39	ASP	-1	-0.830	-0.915	43.599	-0.077	-0.077	0.000	0.000	0.000	0.000
40	D	40	HIS	0	-0.034	-0.027	45.858	0.001	0.001	0.000	0.000	0.000	0.000
41	D	41	ALA	0	-0.008	0.003	49.159	0.003	0.003	0.000	0.000	0.000	0.000
42	D	42	GLY	0	-0.037	-0.016	47.720	0.000	0.000	0.000	0.000	0.000	0.000
43	D	43	ASN	0	-0.071	-0.041	46.021	-0.003	-0.003	0.000	0.000	0.000	0.000
44	D	44	GLU	-1	-0.882	-0.938	41.188	-0.110	-0.110	0.000	0.000	0.000	0.000
45	D	45	SER	0	-0.075	-0.037	38.177	0.000	0.000	0.000	0.000	0.000	0.000
46	D	46	LYS	1	0.914	0.957	34.508	0.147	0.147	0.000	0.000	0.000	0.000
47	D	47	ALA	0	0.010	0.017	31.065	0.005	0.005	0.000	0.000	0.000	0.000
48	D	48	PHE	0	0.028	0.015	29.157	-0.009	-0.009	0.000	0.000	0.000	0.000
49	D	49	ASN	0	0.080	0.045	22.948	-0.007	-0.007	0.000	0.000	0.000	0.000
50	D	50	VAL	0	-0.006	-0.021	23.311	-0.008	-0.008	0.000	0.000	0.000	0.000
51	D	51	LEU	0	0.011	0.008	18.308	0.000	0.000	0.000	0.000	0.000	0.000
52	D	52	ASP	-1	-0.771	-0.891	21.280	-0.395	-0.395	0.000	0.000	0.000	0.000
53	D	53	GLY	0	-0.026	-0.022	23.056	0.001	0.001	0.000	0.000	0.000	0.000
54	D	54	GLN	0	-0.064	-0.035	20.802	0.003	0.003	0.000	0.000	0.000	0.000
55	D	55	GLY	0	0.039	0.002	20.428	-0.007	-0.007	0.000	0.000	0.000	0.000
56	D	56	LEU	0	0.029	0.006	21.235	0.000	0.000	0.000	0.000	0.000	0.000
57	D	57	LYS	1	0.982	0.997	24.633	0.198	0.198	0.000	0.000	0.000	0.000
58	D	58	GLN	0	-0.034	-0.003	19.118	0.048	0.048	0.000	0.000	0.000	0.000
59	D	59	LEU	0	0.022	0.010	20.799	-0.003	-0.003	0.000	0.000	0.000	0.000
60	D	60	GLU	-1	-0.820	-0.912	23.649	-0.198	-0.198	0.000	0.000	0.000	0.000
61	D	61	HIS	0	-0.105	-0.061	24.097	0.016	0.016	0.000	0.000	0.000	0.000
62	D	62	ALA	0	-0.014	0.001	22.397	0.012	0.012	0.000	0.000	0.000	0.000
63	D	63	GLY	0	-0.021	-0.010	24.452	-0.004	-0.004	0.000	0.000	0.000	0.000
64	D	64	ILE	0	-0.087	-0.032	22.369	0.006	0.006	0.000	0.000	0.000	0.000
65	D	65	HIS	0	0.012	0.013	26.789	0.008	0.008	0.000	0.000	0.000	0.000
66	D	66	VAL	0	0.012	0.010	26.535	-0.017	-0.017	0.000	0.000	0.000	0.000
67	D	67	ALA	0	-0.006	-0.007	29.187	0.019	0.019	0.000	0.000	0.000	0.000
68	D	68	LEU	0	-0.030	-0.006	29.916	-0.015	-0.015	0.000	0.000	0.000	0.000
69	D	69	ILE	0	0.024	0.002	32.425	0.015	0.015	0.000	0.000	0.000	0.000
70	D	70	THR	0	0.004	0.011	34.047	-0.006	-0.006	0.000	0.000	0.000	0.000
71	D	71	ALA	0	0.028	0.008	36.555	0.006	0.006	0.000	0.000	0.000	0.000
72	D	72	ARG	1	0.857	0.943	34.310	0.167	0.167	0.000	0.000	0.000	0.000
73	D	73	ALA	0	0.056	0.015	40.720	-0.003	-0.003	0.000	0.000	0.000	0.000
74	D	74	SER	0	-0.007	-0.009	39.125	0.002	0.002	0.000	0.000	0.000	0.000
75	D	75	LEU	0	0.125	0.043	40.513	-0.005	-0.005	0.000	0.000	0.000	0.000
76	D	76	SER	0	-0.005	0.000	37.266	0.000	0.000	0.000	0.000	0.000	0.000
77	D	77	ALA	0	-0.001	0.001	35.577	-0.005	-0.005	0.000	0.000	0.000	0.000
78	D	78	GLU	-1	-0.817	-0.889	35.852	-0.133	-0.133	0.000	0.000	0.000	0.000
79	D	79	LYS	1	0.868	0.913	37.463	0.112	0.112	0.000	0.000	0.000	0.000
80	D	80	ARG	1	0.930	0.969	27.799	0.200	0.200	0.000	0.000	0.000	0.000
81	D	81	GLY	0	0.062	0.019	32.999	-0.009	-0.009	0.000	0.000	0.000	0.000
82	D	82	GLN	0	-0.070	-0.046	33.933	0.001	0.001	0.000	0.000	0.000	0.000
83	D	83	ASP	-1	-0.899	-0.930	33.243	-0.132	-0.132	0.000	0.000	0.000	0.000
84	D	84	LEU	0	-0.124	-0.071	27.978	-0.005	-0.005	0.000	0.000	0.000	0.000
85	D	85	GLY	0	-0.017	0.014	30.468	-0.008	-0.008	0.000	0.000	0.000	0.000
86	D	86	LEU	0	-0.010	-0.012	28.954	-0.008	-0.008	0.000	0.000	0.000	0.000
87	D	87	HIS	0	0.012	0.020	32.692	0.008	0.008	0.000	0.000	0.000	0.000
88	D	88	VAL	0	0.004	0.002	33.917	-0.012	-0.012	0.000	0.000	0.000	0.000
89	D	89	GLN	0	0.003	0.004	36.391	0.005	0.005	0.000	0.000	0.000	0.000
90	D	90	ILE	0	-0.025	-0.006	37.854	-0.006	-0.006	0.000	0.000	0.000	0.000
91	D	91	GLY	0	-0.015	0.003	40.275	0.005	0.005	0.000	0.000	0.000	0.000
92	D	92	VAL	0	-0.019	-0.011	38.502	0.005	0.005	0.000	0.000	0.000	0.000
93	D	93	LYS	1	0.948	0.970	40.718	0.092	0.092	0.000	0.000	0.000	0.000
94	D	94	ASN	0	0.020	0.006	39.494	-0.006	-0.006	0.000	0.000	0.000	0.000
95	D	95	LYS	1	0.909	0.961	34.033	0.179	0.179	0.000	0.000	0.000	0.000
96	D	96	ARG	1	0.992	1.014	35.672	0.134	0.134	0.000	0.000	0.000	0.000
97	D	97	LEU	0	-0.031	-0.026	36.697	-0.001	-0.001	0.000	0.000	0.000	0.000
98	D	98	ALA	0	0.018	0.018	37.251	0.002	0.002	0.000	0.000	0.000	0.000
99	D	99	VAL	0	0.056	0.020	32.437	0.000	0.000	0.000	0.000	0.000	0.000
100	D	100	LEU	0	-0.009	-0.026	35.231	-0.001	-0.001	0.000	0.000	0.000	0.000
101	D	101	ALA	0	-0.040	-0.012	37.410	0.003	0.003	0.000	0.000	0.000	0.000
102	D	102	LEU	0	0.038	0.007	33.890	0.003	0.003	0.000	0.000	0.000	0.000
103	D	103	CYS	0	-0.054	-0.005	33.921	-0.006	-0.006	0.000	0.000	0.000	0.000
104	D	104	GLN	0	-0.033	-0.004	35.663	0.005	0.005	0.000	0.000	0.000	0.000
105	D	105	GLU	-1	-0.930	-0.963	37.286	-0.139	-0.139	0.000	0.000	0.000	0.000
106	D	106	HIS	1	0.844	0.925	34.172	0.164	0.164	0.000	0.000	0.000	0.000
107	D	107	GLY	0	-0.010	0.012	35.328	-0.003	-0.003	0.000	0.000	0.000	0.000
108	D	108	LEU	0	-0.053	-0.027	30.786	-0.006	-0.006	0.000	0.000	0.000	0.000
109	D	109	SER	0	0.022	0.002	32.112	0.014	0.014	0.000	0.000	0.000	0.000
110	D	110	LEU	0	0.040	-0.009	31.663	-0.008	-0.008	0.000	0.000	0.000	0.000
111	D	111	ASP	-1	-0.933	-0.974	28.433	-0.235	-0.235	0.000	0.000	0.000	0.000
112	D	112	GLN	0	0.039	0.029	27.058	-0.010	-0.010	0.000	0.000	0.000	0.000
113	D	113	VAL	0	-0.005	0.001	27.548	-0.005	-0.005	0.000	0.000	0.000	0.000
114	D	114	LEU	0	0.018	0.023	21.394	-0.010	-0.010	0.000	0.000	0.000	0.000
115	D	115	PHE	0	-0.030	-0.034	25.523	0.023	0.023	0.000	0.000	0.000	0.000
116	D	116	MET	0	0.011	0.014	21.761	-0.013	-0.013	0.000	0.000	0.000	0.000
117	D	117	GLY	0	0.001	-0.010	25.921	0.020	0.020	0.000	0.000	0.000	0.000
118	D	118	ASP	-1	-0.863	-0.934	27.152	-0.228	-0.228	0.000	0.000	0.000	0.000
119	D	119	ASP	-1	-0.819	-0.910	29.017	-0.158	-0.158	0.000	0.000	0.000	0.000
120	D	120	LEU	0	-0.017	-0.029	32.552	-0.001	-0.001	0.000	0.000	0.000	0.000
121	D	121	PRO	0	-0.041	-0.023	35.200	0.002	0.002	0.000	0.000	0.000	0.000
122	D	122	ASP	-1	-0.777	-0.900	31.163	-0.198	-0.198	0.000	0.000	0.000	0.000
123	D	123	LEU	0	-0.006	-0.001	31.575	-0.007	-0.007	0.000	0.000	0.000	0.000
124	D	124	PRO	0	-0.074	-0.043	33.333	-0.002	-0.002	0.000	0.000	0.000	0.000
125	D	125	ALA	0	0.008	0.003	32.146	0.002	0.002	0.000	0.000	0.000	0.000
126	D	126	LEU	0	-0.006	0.010	27.090	-0.007	-0.007	0.000	0.000	0.000	0.000
127	D	127	LEU	0	-0.019	-0.021	29.220	-0.009	-0.009	0.000	0.000	0.000	0.000
128	D	128	ALA	0	-0.052	-0.021	31.683	0.006	0.006	0.000	0.000	0.000	0.000
129	D	129	VAL	0	-0.065	-0.021	27.418	0.004	0.004	0.000	0.000	0.000	0.000
130	D	130	GLY	0	0.027	0.020	26.886	-0.003	-0.003	0.000	0.000	0.000	0.000
131	D	131	LEU	0	-0.064	-0.031	19.775	-0.017	-0.017	0.000	0.000	0.000	0.000
132	D	132	PRO	0	0.001	0.018	24.157	-0.006	-0.006	0.000	0.000	0.000	0.000
133	D	133	VAL	0	-0.017	-0.021	19.857	-0.025	-0.025	0.000	0.000	0.000	0.000
134	D	134	ALA	0	0.025	0.008	22.299	0.031	0.031	0.000	0.000	0.000	0.000
135	D	135	PRO	0	0.017	0.016	21.781	-0.037	-0.037	0.000	0.000	0.000	0.000
136	D	136	ALA	0	0.037	0.018	20.348	0.025	0.025	0.000	0.000	0.000	0.000
137	D	137	ASN	0	-0.103	-0.045	22.282	0.000	0.000	0.000	0.000	0.000	0.000
138	D	138	ALA	0	0.022	0.025	25.368	0.021	0.021	0.000	0.000	0.000	0.000
139	D	139	HIS	0	0.074	0.040	27.312	0.001	0.001	0.000	0.000	0.000	0.000
140	D	140	PRO	0	0.041	0.003	28.961	-0.009	-0.009	0.000	0.000	0.000	0.000
141	D	141	TRP	0	-0.023	-0.006	29.942	-0.002	-0.002	0.000	0.000	0.000	0.000
142	D	142	ILE	0	-0.010	0.018	27.547	0.003	0.003	0.000	0.000	0.000	0.000
143	D	143	ALA	0	0.028	0.011	25.468	-0.010	-0.010	0.000	0.000	0.000	0.000
144	D	144	GLU	-1	-0.890	-0.956	25.792	-0.183	-0.183	0.000	0.000	0.000	0.000
145	D	145	ARG	1	0.762	0.873	28.151	0.176	0.176	0.000	0.000	0.000	0.000
146	D	146	VAL	0	-0.029	0.003	23.231	0.000	0.000	0.000	0.000	0.000	0.000
147	D	147	GLN	0	-0.010	-0.010	21.497	-0.021	-0.021	0.000	0.000	0.000	0.000
148	D	148	TRP	0	0.023	0.015	16.014	-0.001	-0.001	0.000	0.000	0.000	0.000
149	D	149	HIS	0	-0.020	-0.015	18.715	0.020	0.020	0.000	0.000	0.000	0.000
150	D	150	THR	0	-0.046	-0.018	16.896	-0.034	-0.034	0.000	0.000	0.000	0.000
151	D	151	ARG	1	0.924	0.948	11.326	1.085	1.085	0.000	0.000	0.000	0.000
152	D	152	ALA	0	-0.029	-0.001	16.601	0.058	0.058	0.000	0.000	0.000	0.000
153	D	153	ARG	1	0.983	0.989	18.912	0.273	0.273	0.000	0.000	0.000	0.000
154	D	154	GLY	0	0.040	0.017	22.684	-0.017	-0.017	0.000	0.000	0.000	0.000
155	D	155	GLY	0	-0.021	-0.012	25.112	0.016	0.016	0.000	0.000	0.000	0.000
156	D	156	GLU	-1	-1.012	-1.020	22.312	-0.257	-0.257	0.000	0.000	0.000	0.000
157	D	157	GLY	0	0.007	0.008	19.639	-0.033	-0.033	0.000	0.000	0.000	0.000
158	D	158	ALA	0	0.008	0.020	19.053	-0.056	-0.056	0.000	0.000	0.000	0.000
159	D	159	ALA	0	0.081	0.026	19.647	-0.032	-0.032	0.000	0.000	0.000	0.000
160	D	160	ARG	1	0.834	0.920	16.527	0.532	0.532	0.000	0.000	0.000	0.000
161	D	161	GLU	-1	-0.803	-0.899	14.280	-0.785	-0.785	0.000	0.000	0.000	0.000
162	D	162	VAL	0	0.017	0.010	15.612	-0.075	-0.075	0.000	0.000	0.000	0.000
163	D	163	CYS	0	-0.070	-0.042	17.630	-0.006	-0.006	0.000	0.000	0.000	0.000
164	D	164	ASP	-1	-0.825	-0.915	13.542	-0.790	-0.790	0.000	0.000	0.000	0.000
165	D	165	VAL	0	-0.006	0.004	12.950	-0.063	-0.063	0.000	0.000	0.000	0.000
166	D	166	VAL	0	0.016	0.010	14.537	-0.007	-0.007	0.000	0.000	0.000	0.000
167	D	167	LEU	0	-0.003	-0.010	16.672	0.025	0.025	0.000	0.000	0.000	0.000
168	D	168	ALA	0	-0.045	-0.027	11.851	0.021	0.021	0.000	0.000	0.000	0.000
169	D	169	ALA	0	-0.020	-0.005	13.949	0.008	0.008	0.000	0.000	0.000	0.000
170	D	170	GLN	0	-0.079	-0.038	15.549	0.080	0.080	0.000	0.000	0.000	0.000
171	D	171	GLY	0	-0.003	0.009	15.693	0.059	0.059	0.000	0.000	0.000	0.000
172	D	172	GLN	0	-0.022	-0.021	16.757	0.096	0.096	0.000	0.000	0.000	0.000
173	D	173	VAL	0	0.010	0.005	12.001	0.058	0.058	0.000	0.000	0.000	0.000
174	D	174	ASP	-1	-0.856	-0.926	12.507	-0.381	-0.381	0.000	0.000	0.000	0.000
175	D	175	SER	0	-0.040	-0.022	14.879	0.089	0.089	0.000	0.000	0.000	0.000
176	D	176	ILE	0	-0.021	-0.008	17.269	0.048	0.048	0.000	0.000	0.000	0.000
177	D	177	ILE	0	0.025	-0.003	12.137	0.031	0.031	0.000	0.000	0.000	0.000
178	D	178	ALA	0	-0.002	0.028	16.410	0.058	0.058	0.000	0.000	0.000	0.000
179	D	179	ARG	1	0.918	0.970	18.449	0.240	0.240	0.000	0.000	0.000	0.000
180	D	180	PHE	0	-0.076	-0.041	19.063	0.019	0.019	0.000	0.000	0.000	0.000
181	D	181	SER	0	-0.037	-0.029	17.315	0.022	0.022	0.000	0.000	0.000	0.000
182	D	182	ALA	0	-0.052	-0.011	19.394	0.031	0.031	0.000	0.000	0.000	0.000

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