FMO DATABASE

FMODB ID: 5JN3Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1836241.801831
FMO2-HF: Nuclear repulsion	1767901.545781
FMO2-HF: Total energy	-68340.25605
FMO2-MP2: Total energy	-68540.550411

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.
-8.811	-6.497	2.012	-1.848	-2.479	-0.014

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 : -0.039 / q_NPA : -0.032

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	-0.026	-0.021	3.528	-3.113	-1.553	0.009	-0.721	-0.849	0.001
4	D	4	SER	0	0.036	0.013	5.631	1.024	1.024	0.000	0.000	0.000	0.000
5	D	5	PRO	0	-0.031	-0.013	7.198	-0.161	-0.161	0.000	0.000	0.000	0.000
6	D	6	LEU	0	0.023	0.005	9.107	0.151	0.151	0.000	0.000	0.000	0.000
7	D	7	GLN	0	-0.069	-0.026	2.470	-4.342	-3.588	2.003	-1.127	-1.630	-0.015
8	D	8	ASP	-1	-0.895	-0.953	6.445	-2.361	-2.361	0.000	0.000	0.000	0.000
9	D	9	LEU	0	-0.035	-0.005	9.050	0.300	0.300	0.000	0.000	0.000	0.000
10	D	10	PRO	0	-0.028	-0.003	12.068	-0.018	-0.018	0.000	0.000	0.000	0.000
11	D	11	ALA	0	0.077	0.012	14.627	-0.004	-0.004	0.000	0.000	0.000	0.000
12	D	12	ASP	-1	-0.832	-0.915	15.740	-0.442	-0.442	0.000	0.000	0.000	0.000
13	D	13	LEU	0	-0.060	-0.025	15.796	0.044	0.044	0.000	0.000	0.000	0.000
14	D	14	ILE	0	0.040	0.019	11.926	0.030	0.030	0.000	0.000	0.000	0.000
15	D	15	ASP	-1	-0.885	-0.941	16.231	-0.445	-0.445	0.000	0.000	0.000	0.000
16	D	16	ARG	1	0.799	0.901	19.229	0.458	0.458	0.000	0.000	0.000	0.000
17	D	17	ALA	0	0.019	-0.002	17.675	0.035	0.035	0.000	0.000	0.000	0.000
18	D	18	ALA	0	0.013	0.008	18.469	0.024	0.024	0.000	0.000	0.000	0.000
19	D	19	ARG	1	0.854	0.921	20.076	0.352	0.352	0.000	0.000	0.000	0.000
20	D	20	VAL	0	-0.052	-0.007	22.505	0.031	0.031	0.000	0.000	0.000	0.000
21	D	21	ARG	1	0.862	0.921	24.424	0.277	0.277	0.000	0.000	0.000	0.000
22	D	22	LEU	0	-0.012	0.002	27.492	0.016	0.016	0.000	0.000	0.000	0.000
23	D	23	ALA	0	0.014	0.005	24.984	-0.017	-0.017	0.000	0.000	0.000	0.000
24	D	24	CYS	0	-0.060	-0.018	26.821	0.024	0.024	0.000	0.000	0.000	0.000
25	D	25	PHE	0	0.030	-0.004	23.223	-0.022	-0.022	0.000	0.000	0.000	0.000
26	D	26	ASP	-1	-0.734	-0.849	28.622	-0.183	-0.183	0.000	0.000	0.000	0.000
27	D	27	VAL	0	-0.048	-0.043	29.676	-0.009	-0.009	0.000	0.000	0.000	0.000
28	D	28	ASP	-1	-0.800	-0.890	30.431	-0.185	-0.185	0.000	0.000	0.000	0.000
29	D	29	GLY	0	0.103	0.062	29.656	0.002	0.002	0.000	0.000	0.000	0.000
30	D	30	THR	0	-0.027	-0.010	25.680	-0.027	-0.027	0.000	0.000	0.000	0.000
31	D	31	LEU	0	-0.031	-0.026	25.531	-0.025	-0.025	0.000	0.000	0.000	0.000
32	D	32	THR	0	-0.057	-0.027	27.515	0.013	0.013	0.000	0.000	0.000	0.000
33	D	33	ASP	-1	-0.766	-0.862	28.188	-0.211	-0.211	0.000	0.000	0.000	0.000
34	D	34	GLY	0	0.007	0.000	29.118	0.005	0.005	0.000	0.000	0.000	0.000
35	D	35	ARG	1	0.773	0.877	30.823	0.193	0.193	0.000	0.000	0.000	0.000
36	D	36	LEU	0	-0.017	-0.001	34.649	-0.003	-0.003	0.000	0.000	0.000	0.000
37	D	37	TYR	0	-0.046	-0.028	33.353	0.007	0.007	0.000	0.000	0.000	0.000
38	D	38	TYR	0	-0.032	-0.031	39.796	0.001	0.001	0.000	0.000	0.000	0.000
39	D	39	ASP	-1	-0.818	-0.915	43.524	-0.080	-0.080	0.000	0.000	0.000	0.000
40	D	40	HIS	0	-0.047	-0.029	45.912	0.001	0.001	0.000	0.000	0.000	0.000
41	D	41	ALA	0	-0.020	-0.004	49.186	0.003	0.003	0.000	0.000	0.000	0.000
42	D	42	GLY	0	-0.023	-0.008	47.597	0.000	0.000	0.000	0.000	0.000	0.000
43	D	43	ASN	0	-0.071	-0.039	45.857	-0.004	-0.004	0.000	0.000	0.000	0.000
44	D	44	GLU	-1	-0.836	-0.897	40.972	-0.123	-0.123	0.000	0.000	0.000	0.000
45	D	45	SER	0	-0.087	-0.046	38.246	0.001	0.001	0.000	0.000	0.000	0.000
46	D	46	LYS	1	0.859	0.912	34.282	0.157	0.157	0.000	0.000	0.000	0.000
47	D	47	ALA	0	0.016	0.014	31.171	0.006	0.006	0.000	0.000	0.000	0.000
48	D	48	PHE	0	0.022	0.009	29.282	-0.010	-0.010	0.000	0.000	0.000	0.000
49	D	49	ASN	0	0.029	0.001	23.326	0.001	0.001	0.000	0.000	0.000	0.000
50	D	50	VAL	0	0.003	-0.014	23.524	-0.008	-0.008	0.000	0.000	0.000	0.000
51	D	51	LEU	0	0.029	0.024	18.552	0.001	0.001	0.000	0.000	0.000	0.000
52	D	52	ASP	-1	-0.778	-0.893	21.348	-0.419	-0.419	0.000	0.000	0.000	0.000
53	D	53	GLY	0	-0.022	-0.017	23.124	0.002	0.002	0.000	0.000	0.000	0.000
54	D	54	GLN	0	-0.046	-0.027	20.649	0.004	0.004	0.000	0.000	0.000	0.000
55	D	55	GLY	0	0.034	-0.008	20.502	-0.006	-0.006	0.000	0.000	0.000	0.000
56	D	56	LEU	0	0.015	0.005	21.309	0.001	0.001	0.000	0.000	0.000	0.000
57	D	57	LYS	1	0.921	0.987	24.707	0.186	0.186	0.000	0.000	0.000	0.000
58	D	58	GLN	0	0.022	0.027	19.530	0.044	0.044	0.000	0.000	0.000	0.000
59	D	59	LEU	0	0.021	0.011	20.961	-0.002	-0.002	0.000	0.000	0.000	0.000
60	D	60	GLU	-1	-0.760	-0.881	23.769	-0.199	-0.199	0.000	0.000	0.000	0.000
61	D	61	HIS	0	-0.095	-0.058	24.441	0.021	0.021	0.000	0.000	0.000	0.000
62	D	62	ALA	0	-0.020	-0.002	22.456	0.015	0.015	0.000	0.000	0.000	0.000
63	D	63	GLY	0	-0.008	-0.007	24.526	-0.005	-0.005	0.000	0.000	0.000	0.000
64	D	64	ILE	0	-0.084	-0.030	22.638	0.004	0.004	0.000	0.000	0.000	0.000
65	D	65	HIS	0	-0.023	-0.001	27.110	0.012	0.012	0.000	0.000	0.000	0.000
66	D	66	VAL	0	-0.018	-0.012	26.665	-0.020	-0.020	0.000	0.000	0.000	0.000
67	D	67	ALA	0	-0.004	-0.006	29.394	0.020	0.020	0.000	0.000	0.000	0.000
68	D	68	LEU	0	-0.036	-0.006	29.826	-0.017	-0.017	0.000	0.000	0.000	0.000
69	D	69	ILE	0	0.017	-0.006	32.518	0.015	0.015	0.000	0.000	0.000	0.000
70	D	70	THR	0	0.035	0.025	34.082	-0.008	-0.008	0.000	0.000	0.000	0.000
71	D	71	ALA	0	0.025	0.009	36.573	0.007	0.007	0.000	0.000	0.000	0.000
72	D	72	ARG	1	0.783	0.874	34.153	0.186	0.186	0.000	0.000	0.000	0.000
73	D	73	ALA	0	0.057	0.018	40.721	-0.003	-0.003	0.000	0.000	0.000	0.000
74	D	74	SER	0	-0.008	-0.003	39.130	0.002	0.002	0.000	0.000	0.000	0.000
75	D	75	LEU	0	0.101	0.033	40.521	-0.005	-0.005	0.000	0.000	0.000	0.000
76	D	76	SER	0	0.007	-0.001	37.804	-0.001	-0.001	0.000	0.000	0.000	0.000
77	D	77	ALA	0	0.010	0.008	35.597	-0.004	-0.004	0.000	0.000	0.000	0.000
78	D	78	GLU	-1	-0.814	-0.888	35.923	-0.135	-0.135	0.000	0.000	0.000	0.000
79	D	79	LYS	1	0.850	0.906	37.509	0.113	0.113	0.000	0.000	0.000	0.000
80	D	80	ARG	1	0.920	0.964	27.669	0.211	0.211	0.000	0.000	0.000	0.000
81	D	81	GLY	0	0.060	0.019	33.070	-0.008	-0.008	0.000	0.000	0.000	0.000
82	D	82	GLN	0	-0.068	-0.046	34.007	0.001	0.001	0.000	0.000	0.000	0.000
83	D	83	ASP	-1	-0.869	-0.908	33.236	-0.129	-0.129	0.000	0.000	0.000	0.000
84	D	84	LEU	0	-0.107	-0.087	28.078	-0.003	-0.003	0.000	0.000	0.000	0.000
85	D	85	GLY	0	-0.004	0.018	30.542	-0.008	-0.008	0.000	0.000	0.000	0.000
86	D	86	LEU	0	-0.003	-0.005	28.755	-0.008	-0.008	0.000	0.000	0.000	0.000
87	D	87	HIS	0	-0.050	-0.025	32.767	0.008	0.008	0.000	0.000	0.000	0.000
88	D	88	VAL	0	0.021	0.009	34.063	-0.014	-0.014	0.000	0.000	0.000	0.000
89	D	89	GLN	0	0.003	0.006	36.516	0.006	0.006	0.000	0.000	0.000	0.000
90	D	90	ILE	0	-0.030	-0.012	37.934	-0.007	-0.007	0.000	0.000	0.000	0.000
91	D	91	GLY	0	0.000	0.008	40.338	0.006	0.006	0.000	0.000	0.000	0.000
92	D	92	VAL	0	-0.029	-0.013	38.523	0.005	0.005	0.000	0.000	0.000	0.000
93	D	93	LYS	1	0.948	0.966	40.751	0.100	0.100	0.000	0.000	0.000	0.000
94	D	94	ASN	0	0.010	-0.013	39.650	-0.007	-0.007	0.000	0.000	0.000	0.000
95	D	95	LYS	1	0.866	0.923	33.539	0.202	0.202	0.000	0.000	0.000	0.000
96	D	96	ARG	1	0.994	1.014	35.801	0.150	0.150	0.000	0.000	0.000	0.000
97	D	97	LEU	0	-0.035	-0.019	36.821	-0.001	-0.001	0.000	0.000	0.000	0.000
98	D	98	ALA	0	0.033	0.026	37.393	0.003	0.003	0.000	0.000	0.000	0.000
99	D	99	VAL	0	0.060	0.019	32.489	0.001	0.001	0.000	0.000	0.000	0.000
100	D	100	LEU	0	-0.012	-0.016	35.410	0.000	0.000	0.000	0.000	0.000	0.000
101	D	101	ALA	0	-0.034	-0.013	37.624	0.004	0.004	0.000	0.000	0.000	0.000
102	D	102	LEU	0	0.041	0.015	33.982	0.004	0.004	0.000	0.000	0.000	0.000
103	D	103	CYS	0	-0.064	-0.019	34.426	-0.006	-0.006	0.000	0.000	0.000	0.000
104	D	104	GLN	0	-0.025	-0.002	35.942	0.007	0.007	0.000	0.000	0.000	0.000
105	D	105	GLU	-1	-0.886	-0.940	37.720	-0.144	-0.144	0.000	0.000	0.000	0.000
106	D	106	HIS	1	0.832	0.916	34.497	0.170	0.170	0.000	0.000	0.000	0.000
107	D	107	GLY	0	-0.008	0.014	35.634	-0.003	-0.003	0.000	0.000	0.000	0.000
108	D	108	LEU	0	-0.046	-0.021	31.036	-0.005	-0.005	0.000	0.000	0.000	0.000
109	D	109	SER	0	0.013	0.004	32.218	0.014	0.014	0.000	0.000	0.000	0.000
110	D	110	LEU	0	0.041	-0.002	31.962	-0.008	-0.008	0.000	0.000	0.000	0.000
111	D	111	ASP	-1	-0.897	-0.956	28.778	-0.257	-0.257	0.000	0.000	0.000	0.000
112	D	112	GLN	0	0.036	0.029	27.366	-0.009	-0.009	0.000	0.000	0.000	0.000
113	D	113	VAL	0	-0.009	-0.004	27.849	-0.003	-0.003	0.000	0.000	0.000	0.000
114	D	114	LEU	0	0.013	0.016	21.428	-0.013	-0.013	0.000	0.000	0.000	0.000
115	D	115	PHE	0	-0.033	-0.029	25.715	0.026	0.026	0.000	0.000	0.000	0.000
116	D	116	MET	0	0.011	0.020	21.523	-0.017	-0.017	0.000	0.000	0.000	0.000
117	D	117	GLY	0	0.002	-0.012	25.962	0.024	0.024	0.000	0.000	0.000	0.000
118	D	118	ASP	-1	-0.900	-0.959	27.095	-0.263	-0.263	0.000	0.000	0.000	0.000
119	D	119	ASP	-1	-0.813	-0.896	28.916	-0.180	-0.180	0.000	0.000	0.000	0.000
120	D	120	LEU	0	-0.004	-0.027	32.447	-0.001	-0.001	0.000	0.000	0.000	0.000
121	D	121	PRO	0	-0.038	-0.021	35.257	0.002	0.002	0.000	0.000	0.000	0.000
122	D	122	ASP	-1	-0.741	-0.870	31.100	-0.222	-0.222	0.000	0.000	0.000	0.000
123	D	123	LEU	0	-0.017	0.001	31.704	-0.007	-0.007	0.000	0.000	0.000	0.000
124	D	124	PRO	0	-0.051	-0.039	33.372	-0.002	-0.002	0.000	0.000	0.000	0.000
125	D	125	ALA	0	0.001	0.000	32.299	0.002	0.002	0.000	0.000	0.000	0.000
126	D	126	LEU	0	-0.011	0.009	27.066	-0.007	-0.007	0.000	0.000	0.000	0.000
127	D	127	LEU	0	-0.022	-0.022	29.310	-0.010	-0.010	0.000	0.000	0.000	0.000
128	D	128	ALA	0	-0.054	-0.022	31.767	0.007	0.007	0.000	0.000	0.000	0.000
129	D	129	VAL	0	-0.065	-0.023	27.606	0.006	0.006	0.000	0.000	0.000	0.000
130	D	130	GLY	0	0.040	0.026	27.134	-0.005	-0.005	0.000	0.000	0.000	0.000
131	D	131	LEU	0	-0.063	-0.032	19.949	-0.020	-0.020	0.000	0.000	0.000	0.000
132	D	132	PRO	0	-0.007	0.015	24.340	-0.005	-0.005	0.000	0.000	0.000	0.000
133	D	133	VAL	0	-0.011	-0.016	19.880	-0.029	-0.029	0.000	0.000	0.000	0.000
134	D	134	ALA	0	0.012	0.005	22.265	0.037	0.037	0.000	0.000	0.000	0.000
135	D	135	PRO	0	0.015	0.015	21.639	-0.045	-0.045	0.000	0.000	0.000	0.000
136	D	136	ALA	0	0.028	0.015	20.120	0.025	0.025	0.000	0.000	0.000	0.000
137	D	137	ASN	0	-0.087	-0.043	22.058	-0.002	-0.002	0.000	0.000	0.000	0.000
138	D	138	ALA	0	0.016	0.022	25.172	0.025	0.025	0.000	0.000	0.000	0.000
139	D	139	HIS	0	0.070	0.040	27.133	-0.003	-0.003	0.000	0.000	0.000	0.000
140	D	140	PRO	0	0.042	0.004	28.752	-0.010	-0.010	0.000	0.000	0.000	0.000
141	D	141	TRP	0	-0.038	-0.014	29.775	-0.002	-0.002	0.000	0.000	0.000	0.000
142	D	142	ILE	0	-0.011	0.010	27.538	0.004	0.004	0.000	0.000	0.000	0.000
143	D	143	ALA	0	0.031	0.014	25.222	-0.012	-0.012	0.000	0.000	0.000	0.000
144	D	144	GLU	-1	-0.863	-0.928	25.681	-0.220	-0.220	0.000	0.000	0.000	0.000
145	D	145	ARG	1	0.751	0.858	28.026	0.206	0.206	0.000	0.000	0.000	0.000
146	D	146	VAL	0	-0.030	0.000	23.278	0.003	0.003	0.000	0.000	0.000	0.000
147	D	147	GLN	0	-0.014	-0.008	21.227	-0.024	-0.024	0.000	0.000	0.000	0.000
148	D	148	TRP	0	0.037	0.019	15.990	-0.007	-0.007	0.000	0.000	0.000	0.000
149	D	149	HIS	0	-0.010	-0.014	18.644	0.022	0.022	0.000	0.000	0.000	0.000
150	D	150	THR	0	-0.039	-0.014	16.791	-0.044	-0.044	0.000	0.000	0.000	0.000
151	D	151	ARG	1	0.894	0.939	10.731	1.293	1.293	0.000	0.000	0.000	0.000
152	D	152	ALA	0	-0.023	0.001	16.362	0.065	0.065	0.000	0.000	0.000	0.000
153	D	153	ARG	1	0.971	0.989	18.681	0.312	0.312	0.000	0.000	0.000	0.000
154	D	154	GLY	0	0.046	0.020	22.457	-0.015	-0.015	0.000	0.000	0.000	0.000
155	D	155	GLY	0	-0.017	-0.009	24.950	0.018	0.018	0.000	0.000	0.000	0.000
156	D	156	GLU	-1	-0.985	-1.008	22.313	-0.297	-0.297	0.000	0.000	0.000	0.000
157	D	157	GLY	0	0.018	0.016	19.699	-0.037	-0.037	0.000	0.000	0.000	0.000
158	D	158	ALA	0	0.000	0.017	18.962	-0.060	-0.060	0.000	0.000	0.000	0.000
159	D	159	ALA	0	0.097	0.030	19.610	-0.036	-0.036	0.000	0.000	0.000	0.000
160	D	160	ARG	1	0.825	0.907	15.500	0.591	0.591	0.000	0.000	0.000	0.000
161	D	161	GLU	-1	-0.810	-0.906	14.209	-0.905	-0.905	0.000	0.000	0.000	0.000
162	D	162	VAL	0	0.017	0.010	15.678	-0.081	-0.081	0.000	0.000	0.000	0.000
163	D	163	CYS	0	-0.065	-0.044	17.789	-0.003	-0.003	0.000	0.000	0.000	0.000
164	D	164	ASP	-1	-0.788	-0.866	13.605	-0.868	-0.868	0.000	0.000	0.000	0.000
165	D	165	VAL	0	-0.004	0.004	12.929	-0.056	-0.056	0.000	0.000	0.000	0.000
166	D	166	VAL	0	0.016	0.013	14.757	0.000	0.000	0.000	0.000	0.000	0.000
167	D	167	LEU	0	-0.003	-0.012	16.848	0.031	0.031	0.000	0.000	0.000	0.000
168	D	168	ALA	0	-0.044	-0.023	12.138	0.031	0.031	0.000	0.000	0.000	0.000
169	D	169	ALA	0	-0.011	-0.002	14.265	0.016	0.016	0.000	0.000	0.000	0.000
170	D	170	GLN	0	-0.074	-0.032	15.731	0.095	0.095	0.000	0.000	0.000	0.000
171	D	171	GLY	0	0.000	0.011	15.847	0.062	0.062	0.000	0.000	0.000	0.000
172	D	172	GLN	0	-0.016	-0.012	16.905	0.095	0.095	0.000	0.000	0.000	0.000
173	D	173	VAL	0	0.001	0.001	12.106	0.058	0.058	0.000	0.000	0.000	0.000
174	D	174	ASP	-1	-0.866	-0.934	12.988	-0.329	-0.329	0.000	0.000	0.000	0.000
175	D	175	SER	0	-0.023	-0.015	14.879	0.088	0.088	0.000	0.000	0.000	0.000
176	D	176	ILE	0	-0.032	-0.014	16.904	0.047	0.047	0.000	0.000	0.000	0.000
177	D	177	ILE	0	0.007	-0.013	12.113	0.034	0.034	0.000	0.000	0.000	0.000
178	D	178	ALA	0	-0.001	0.022	16.408	0.058	0.058	0.000	0.000	0.000	0.000
179	D	179	ARG	1	0.874	0.951	18.446	0.227	0.227	0.000	0.000	0.000	0.000
180	D	180	PHE	0	-0.071	-0.047	19.085	0.012	0.012	0.000	0.000	0.000	0.000
181	D	181	SER	0	-0.030	-0.014	17.263	0.029	0.029	0.000	0.000	0.000	0.000
182	D	182	ALA	0	-0.052	-0.010	19.396	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)