FMO DATABASE

FMODB ID: YVNQ2

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	OptAll
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	-1840057.963823
FMO2-HF: Nuclear repulsion	1771717.266457
FMO2-HF: Total energy	-68340.697366
FMO2-MP2: Total energy	-68541.001176

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.
-8.63	-6.115	1.719	-1.806	-2.428	-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 : -0.031 / q_NPA : -0.027

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	-0.034	-0.027	3.368	-3.393	-1.699	0.038	-0.812	-0.920	0.000
4	D	4	SER	0	0.036	0.011	5.497	1.043	1.043	0.000	0.000	0.000	0.000
5	D	5	PRO	0	-0.030	-0.018	6.875	-0.210	-0.210	0.000	0.000	0.000	0.000
6	D	6	LEU	0	0.019	0.003	9.128	0.120	0.120	0.000	0.000	0.000	0.000
7	D	7	GLN	0	-0.066	-0.028	2.508	-4.148	-3.327	1.681	-0.994	-1.508	-0.014
8	D	8	ASP	-1	-0.894	-0.946	6.612	-2.152	-2.152	0.000	0.000	0.000	0.000
9	D	9	LEU	0	-0.027	0.002	8.975	0.274	0.274	0.000	0.000	0.000	0.000
10	D	10	PRO	0	-0.016	-0.001	12.025	-0.025	-0.025	0.000	0.000	0.000	0.000
11	D	11	ALA	0	0.068	0.017	14.584	-0.010	-0.010	0.000	0.000	0.000	0.000
12	D	12	ASP	-1	-0.843	-0.922	15.698	-0.404	-0.404	0.000	0.000	0.000	0.000
13	D	13	LEU	0	-0.051	-0.003	15.507	0.046	0.046	0.000	0.000	0.000	0.000
14	D	14	ILE	0	0.038	0.022	11.922	0.022	0.022	0.000	0.000	0.000	0.000
15	D	15	ASP	-1	-0.861	-0.934	16.316	-0.394	-0.394	0.000	0.000	0.000	0.000
16	D	16	ARG	1	0.764	0.878	19.539	0.441	0.441	0.000	0.000	0.000	0.000
17	D	17	ALA	0	0.029	0.000	17.588	0.029	0.029	0.000	0.000	0.000	0.000
18	D	18	ALA	0	0.007	0.001	18.589	0.025	0.025	0.000	0.000	0.000	0.000
19	D	19	ARG	1	0.786	0.882	20.118	0.332	0.332	0.000	0.000	0.000	0.000
20	D	20	VAL	0	-0.053	-0.010	22.211	0.028	0.028	0.000	0.000	0.000	0.000
21	D	21	ARG	1	0.850	0.908	24.262	0.270	0.270	0.000	0.000	0.000	0.000
22	D	22	LEU	0	-0.016	0.003	27.520	0.015	0.015	0.000	0.000	0.000	0.000
23	D	23	ALA	0	0.013	0.001	24.752	-0.017	-0.017	0.000	0.000	0.000	0.000
24	D	24	CYS	0	-0.042	-0.005	26.599	0.019	0.019	0.000	0.000	0.000	0.000
25	D	25	PHE	0	0.046	0.009	22.809	-0.027	-0.027	0.000	0.000	0.000	0.000
26	D	26	ASP	-1	-0.723	-0.835	28.227	-0.178	-0.178	0.000	0.000	0.000	0.000
27	D	27	VAL	0	-0.037	-0.038	29.180	-0.013	-0.013	0.000	0.000	0.000	0.000
28	D	28	ASP	-1	-0.743	-0.868	30.237	-0.186	-0.186	0.000	0.000	0.000	0.000
29	D	29	GLY	0	0.067	0.046	29.629	-0.003	-0.003	0.000	0.000	0.000	0.000
30	D	30	THR	0	-0.037	-0.017	25.274	-0.026	-0.026	0.000	0.000	0.000	0.000
31	D	31	LEU	0	-0.029	-0.021	25.251	-0.027	-0.027	0.000	0.000	0.000	0.000
32	D	32	THR	0	-0.031	-0.026	27.218	0.006	0.006	0.000	0.000	0.000	0.000
33	D	33	ASP	-1	-0.754	-0.857	27.912	-0.213	-0.213	0.000	0.000	0.000	0.000
34	D	34	GLY	0	-0.031	-0.028	28.873	0.009	0.009	0.000	0.000	0.000	0.000
35	D	35	ARG	1	0.795	0.893	30.623	0.198	0.198	0.000	0.000	0.000	0.000
36	D	36	LEU	0	-0.033	-0.005	34.395	-0.004	-0.004	0.000	0.000	0.000	0.000
37	D	37	TYR	0	-0.068	-0.044	32.530	0.009	0.009	0.000	0.000	0.000	0.000
38	D	38	TYR	0	-0.053	-0.049	39.083	0.002	0.002	0.000	0.000	0.000	0.000
39	D	39	ASP	-1	-0.788	-0.891	42.828	-0.086	-0.086	0.000	0.000	0.000	0.000
40	D	40	HIS	0	-0.041	-0.019	45.340	0.002	0.002	0.000	0.000	0.000	0.000
41	D	41	ALA	0	-0.041	-0.017	48.892	0.002	0.002	0.000	0.000	0.000	0.000
42	D	42	GLY	0	-0.002	0.005	47.240	0.001	0.001	0.000	0.000	0.000	0.000
43	D	43	ASN	0	-0.098	-0.057	45.265	-0.004	-0.004	0.000	0.000	0.000	0.000
44	D	44	GLU	-1	-0.787	-0.884	40.197	-0.134	-0.134	0.000	0.000	0.000	0.000
45	D	45	SER	0	-0.045	-0.025	38.261	0.002	0.002	0.000	0.000	0.000	0.000
46	D	46	LYS	1	0.802	0.900	34.065	0.154	0.154	0.000	0.000	0.000	0.000
47	D	47	ALA	0	0.029	0.033	30.460	0.002	0.002	0.000	0.000	0.000	0.000
48	D	48	PHE	0	0.033	0.009	28.848	-0.006	-0.006	0.000	0.000	0.000	0.000
49	D	49	ASN	0	0.010	0.006	23.042	0.003	0.003	0.000	0.000	0.000	0.000
50	D	50	VAL	0	0.028	0.004	23.305	0.001	0.001	0.000	0.000	0.000	0.000
51	D	51	LEU	0	0.008	0.008	18.427	-0.002	-0.002	0.000	0.000	0.000	0.000
52	D	52	ASP	-1	-0.791	-0.911	21.239	-0.432	-0.432	0.000	0.000	0.000	0.000
53	D	53	GLY	0	0.001	-0.004	22.921	0.003	0.003	0.000	0.000	0.000	0.000
54	D	54	GLN	0	-0.025	-0.011	20.355	0.005	0.005	0.000	0.000	0.000	0.000
55	D	55	GLY	0	0.032	-0.004	20.434	-0.004	-0.004	0.000	0.000	0.000	0.000
56	D	56	LEU	0	0.021	0.004	21.226	0.007	0.007	0.000	0.000	0.000	0.000
57	D	57	LYS	1	0.871	0.950	24.678	0.206	0.206	0.000	0.000	0.000	0.000
58	D	58	GLN	0	0.022	0.015	20.328	0.038	0.038	0.000	0.000	0.000	0.000
59	D	59	LEU	0	0.001	0.008	20.863	0.000	0.000	0.000	0.000	0.000	0.000
60	D	60	GLU	-1	-0.745	-0.855	23.749	-0.198	-0.198	0.000	0.000	0.000	0.000
61	D	61	HIS	0	-0.081	-0.044	24.635	0.022	0.022	0.000	0.000	0.000	0.000
62	D	62	ALA	0	0.000	0.011	22.561	0.013	0.013	0.000	0.000	0.000	0.000
63	D	63	GLY	0	0.013	0.013	24.606	0.000	0.000	0.000	0.000	0.000	0.000
64	D	64	ILE	0	-0.086	-0.036	22.407	-0.001	-0.001	0.000	0.000	0.000	0.000
65	D	65	HIS	0	-0.054	-0.036	26.744	0.005	0.005	0.000	0.000	0.000	0.000
66	D	66	VAL	0	-0.008	-0.009	26.375	-0.015	-0.015	0.000	0.000	0.000	0.000
67	D	67	ALA	0	-0.002	-0.006	28.949	0.019	0.019	0.000	0.000	0.000	0.000
68	D	68	LEU	0	-0.029	-0.003	29.691	-0.014	-0.014	0.000	0.000	0.000	0.000
69	D	69	ILE	0	0.020	0.004	32.282	0.017	0.017	0.000	0.000	0.000	0.000
70	D	70	THR	0	0.037	0.021	33.918	-0.005	-0.005	0.000	0.000	0.000	0.000
71	D	71	ALA	0	0.019	0.007	36.177	0.008	0.008	0.000	0.000	0.000	0.000
72	D	72	ARG	1	0.777	0.853	33.881	0.189	0.189	0.000	0.000	0.000	0.000
73	D	73	ALA	0	0.024	0.000	39.968	-0.003	-0.003	0.000	0.000	0.000	0.000
74	D	74	SER	0	-0.011	0.001	38.550	0.003	0.003	0.000	0.000	0.000	0.000
75	D	75	LEU	0	0.084	0.025	39.604	-0.007	-0.007	0.000	0.000	0.000	0.000
76	D	76	SER	0	0.020	0.000	37.402	-0.001	-0.001	0.000	0.000	0.000	0.000
77	D	77	ALA	0	-0.009	0.003	35.137	-0.007	-0.007	0.000	0.000	0.000	0.000
78	D	78	GLU	-1	-0.816	-0.893	35.484	-0.139	-0.139	0.000	0.000	0.000	0.000
79	D	79	LYS	1	0.849	0.915	37.280	0.125	0.125	0.000	0.000	0.000	0.000
80	D	80	ARG	1	0.900	0.949	27.195	0.233	0.233	0.000	0.000	0.000	0.000
81	D	81	GLY	0	0.067	0.022	32.685	-0.011	-0.011	0.000	0.000	0.000	0.000
82	D	82	GLN	0	-0.063	-0.050	33.867	-0.001	-0.001	0.000	0.000	0.000	0.000
83	D	83	ASP	-1	-0.860	-0.904	33.204	-0.139	-0.139	0.000	0.000	0.000	0.000
84	D	84	LEU	0	-0.100	-0.070	27.984	-0.009	-0.009	0.000	0.000	0.000	0.000
85	D	85	GLY	0	-0.006	0.013	30.338	-0.007	-0.007	0.000	0.000	0.000	0.000
86	D	86	LEU	0	-0.026	-0.017	28.438	-0.006	-0.006	0.000	0.000	0.000	0.000
87	D	87	HIS	0	-0.034	-0.025	32.504	0.009	0.009	0.000	0.000	0.000	0.000
88	D	88	VAL	0	0.007	0.001	33.645	-0.013	-0.013	0.000	0.000	0.000	0.000
89	D	89	GLN	0	-0.017	-0.008	36.154	0.008	0.008	0.000	0.000	0.000	0.000
90	D	90	ILE	0	0.011	0.006	37.436	-0.008	-0.008	0.000	0.000	0.000	0.000
91	D	91	GLY	0	-0.007	0.007	40.099	0.006	0.006	0.000	0.000	0.000	0.000
92	D	92	VAL	0	-0.027	-0.017	37.969	0.006	0.006	0.000	0.000	0.000	0.000
93	D	93	LYS	1	0.954	0.968	40.053	0.097	0.097	0.000	0.000	0.000	0.000
94	D	94	ASN	0	-0.003	-0.012	39.420	-0.005	-0.005	0.000	0.000	0.000	0.000
95	D	95	LYS	1	0.842	0.910	32.952	0.203	0.203	0.000	0.000	0.000	0.000
96	D	96	ARG	1	0.977	1.010	35.510	0.143	0.143	0.000	0.000	0.000	0.000
97	D	97	LEU	0	-0.040	-0.021	36.642	0.000	0.000	0.000	0.000	0.000	0.000
98	D	98	ALA	0	0.036	0.030	36.993	0.003	0.003	0.000	0.000	0.000	0.000
99	D	99	VAL	0	0.052	0.021	32.320	0.000	0.000	0.000	0.000	0.000	0.000
100	D	100	LEU	0	0.013	0.007	35.011	0.000	0.000	0.000	0.000	0.000	0.000
101	D	101	ALA	0	-0.022	-0.002	37.449	0.005	0.005	0.000	0.000	0.000	0.000
102	D	102	LEU	0	0.040	0.014	33.796	0.003	0.003	0.000	0.000	0.000	0.000
103	D	103	CYS	0	-0.042	-0.005	34.009	-0.007	-0.007	0.000	0.000	0.000	0.000
104	D	104	GLN	0	-0.041	-0.023	35.592	0.009	0.009	0.000	0.000	0.000	0.000
105	D	105	GLU	-1	-0.882	-0.931	37.138	-0.144	-0.144	0.000	0.000	0.000	0.000
106	D	106	HIS	1	0.823	0.908	34.288	0.167	0.167	0.000	0.000	0.000	0.000
107	D	107	GLY	0	-0.013	0.011	35.600	-0.002	-0.002	0.000	0.000	0.000	0.000
108	D	108	LEU	0	-0.037	-0.011	30.853	-0.003	-0.003	0.000	0.000	0.000	0.000
109	D	109	SER	0	0.010	-0.003	32.192	0.011	0.011	0.000	0.000	0.000	0.000
110	D	110	LEU	0	0.010	-0.011	31.586	-0.010	-0.010	0.000	0.000	0.000	0.000
111	D	111	ASP	-1	-0.839	-0.925	28.303	-0.240	-0.240	0.000	0.000	0.000	0.000
112	D	112	GLN	0	0.028	0.025	26.922	-0.011	-0.011	0.000	0.000	0.000	0.000
113	D	113	VAL	0	-0.013	-0.003	27.669	-0.003	-0.003	0.000	0.000	0.000	0.000
114	D	114	LEU	0	0.010	0.016	21.291	-0.013	-0.013	0.000	0.000	0.000	0.000
115	D	115	PHE	0	-0.035	-0.030	25.383	0.027	0.027	0.000	0.000	0.000	0.000
116	D	116	MET	0	-0.006	0.014	20.859	-0.015	-0.015	0.000	0.000	0.000	0.000
117	D	117	GLY	0	0.012	-0.010	25.578	0.024	0.024	0.000	0.000	0.000	0.000
118	D	118	ASP	-1	-0.896	-0.963	26.683	-0.268	-0.268	0.000	0.000	0.000	0.000
119	D	119	ASP	-1	-0.803	-0.893	28.454	-0.175	-0.175	0.000	0.000	0.000	0.000
120	D	120	LEU	0	0.002	-0.020	32.079	-0.001	-0.001	0.000	0.000	0.000	0.000
121	D	121	PRO	0	-0.048	-0.032	34.739	0.003	0.003	0.000	0.000	0.000	0.000
122	D	122	ASP	-1	-0.736	-0.863	30.586	-0.223	-0.223	0.000	0.000	0.000	0.000
123	D	123	LEU	0	0.008	0.022	31.452	-0.004	-0.004	0.000	0.000	0.000	0.000
124	D	124	PRO	0	-0.047	-0.041	32.980	-0.001	-0.001	0.000	0.000	0.000	0.000
125	D	125	ALA	0	-0.019	-0.011	32.260	0.006	0.006	0.000	0.000	0.000	0.000
126	D	126	LEU	0	0.007	0.011	26.739	-0.006	-0.006	0.000	0.000	0.000	0.000
127	D	127	LEU	0	-0.035	-0.019	29.100	-0.008	-0.008	0.000	0.000	0.000	0.000
128	D	128	ALA	0	-0.051	-0.028	31.334	0.012	0.012	0.000	0.000	0.000	0.000
129	D	129	VAL	0	-0.025	-0.005	27.382	0.009	0.009	0.000	0.000	0.000	0.000
130	D	130	GLY	0	0.006	0.011	26.716	-0.004	-0.004	0.000	0.000	0.000	0.000
131	D	131	LEU	0	-0.042	-0.022	19.549	-0.018	-0.018	0.000	0.000	0.000	0.000
132	D	132	PRO	0	-0.015	0.010	23.934	-0.006	-0.006	0.000	0.000	0.000	0.000
133	D	133	VAL	0	-0.008	-0.016	19.668	-0.026	-0.026	0.000	0.000	0.000	0.000
134	D	134	ALA	0	0.020	0.010	21.916	0.035	0.035	0.000	0.000	0.000	0.000
135	D	135	PRO	0	-0.007	0.007	21.352	-0.046	-0.046	0.000	0.000	0.000	0.000
136	D	136	ALA	0	0.028	0.004	19.799	0.029	0.029	0.000	0.000	0.000	0.000
137	D	137	ASN	0	-0.071	-0.040	21.816	-0.004	-0.004	0.000	0.000	0.000	0.000
138	D	138	ALA	0	-0.005	0.010	25.079	0.024	0.024	0.000	0.000	0.000	0.000
139	D	139	HIS	0	0.057	0.036	27.004	-0.003	-0.003	0.000	0.000	0.000	0.000
140	D	140	PRO	0	0.049	0.015	28.618	-0.010	-0.010	0.000	0.000	0.000	0.000
141	D	141	TRP	0	-0.060	-0.027	29.399	-0.003	-0.003	0.000	0.000	0.000	0.000
142	D	142	ILE	0	-0.048	-0.013	26.972	0.005	0.005	0.000	0.000	0.000	0.000
143	D	143	ALA	0	0.032	0.014	24.894	-0.011	-0.011	0.000	0.000	0.000	0.000
144	D	144	GLU	-1	-0.841	-0.928	25.358	-0.205	-0.205	0.000	0.000	0.000	0.000
145	D	145	ARG	1	0.752	0.869	27.799	0.192	0.192	0.000	0.000	0.000	0.000
146	D	146	VAL	0	0.001	0.016	23.065	0.004	0.004	0.000	0.000	0.000	0.000
147	D	147	GLN	0	0.007	-0.003	21.157	-0.020	-0.020	0.000	0.000	0.000	0.000
148	D	148	TRP	0	0.037	0.024	15.802	-0.017	-0.017	0.000	0.000	0.000	0.000
149	D	149	HIS	0	-0.003	-0.008	18.731	0.019	0.019	0.000	0.000	0.000	0.000
150	D	150	THR	0	-0.035	-0.020	16.550	-0.038	-0.038	0.000	0.000	0.000	0.000
151	D	151	ARG	1	0.866	0.914	9.523	1.439	1.439	0.000	0.000	0.000	0.000
152	D	152	ALA	0	0.001	0.018	15.764	0.055	0.055	0.000	0.000	0.000	0.000
153	D	153	ARG	1	0.906	0.946	18.240	0.319	0.319	0.000	0.000	0.000	0.000
154	D	154	GLY	0	0.057	0.024	22.083	-0.020	-0.020	0.000	0.000	0.000	0.000
155	D	155	GLY	0	-0.032	-0.011	24.638	0.019	0.019	0.000	0.000	0.000	0.000
156	D	156	GLU	-1	-0.910	-0.953	21.774	-0.320	-0.320	0.000	0.000	0.000	0.000
157	D	157	GLY	0	-0.005	0.005	19.425	-0.035	-0.035	0.000	0.000	0.000	0.000
158	D	158	ALA	0	-0.017	0.003	18.748	-0.057	-0.057	0.000	0.000	0.000	0.000
159	D	159	ALA	0	0.096	0.034	19.206	-0.035	-0.035	0.000	0.000	0.000	0.000
160	D	160	ARG	1	0.827	0.894	15.034	0.669	0.669	0.000	0.000	0.000	0.000
161	D	161	GLU	-1	-0.801	-0.876	13.615	-0.969	-0.969	0.000	0.000	0.000	0.000
162	D	162	VAL	0	0.023	0.006	15.454	-0.069	-0.069	0.000	0.000	0.000	0.000
163	D	163	CYS	0	-0.078	-0.036	17.823	0.009	0.009	0.000	0.000	0.000	0.000
164	D	164	ASP	-1	-0.762	-0.845	13.296	-0.925	-0.925	0.000	0.000	0.000	0.000
165	D	165	VAL	0	-0.014	-0.005	12.649	-0.053	-0.053	0.000	0.000	0.000	0.000
166	D	166	VAL	0	0.018	0.003	14.487	0.009	0.009	0.000	0.000	0.000	0.000
167	D	167	LEU	0	-0.023	-0.013	16.860	0.037	0.037	0.000	0.000	0.000	0.000
168	D	168	ALA	0	-0.033	-0.013	12.074	0.038	0.038	0.000	0.000	0.000	0.000
169	D	169	ALA	0	-0.015	-0.007	14.203	0.027	0.027	0.000	0.000	0.000	0.000
170	D	170	GLN	0	-0.044	-0.011	15.821	0.097	0.097	0.000	0.000	0.000	0.000
171	D	171	GLY	0	0.000	0.004	15.717	0.055	0.055	0.000	0.000	0.000	0.000
172	D	172	GLN	0	-0.006	-0.002	16.785	0.082	0.082	0.000	0.000	0.000	0.000
173	D	173	VAL	0	0.006	0.010	12.071	0.054	0.054	0.000	0.000	0.000	0.000
174	D	174	ASP	-1	-0.848	-0.925	12.810	-0.356	-0.356	0.000	0.000	0.000	0.000
175	D	175	SER	0	-0.049	-0.039	14.983	0.078	0.078	0.000	0.000	0.000	0.000
176	D	176	ILE	0	-0.027	-0.013	17.185	0.041	0.041	0.000	0.000	0.000	0.000
177	D	177	ILE	0	0.014	0.001	11.881	0.028	0.028	0.000	0.000	0.000	0.000
178	D	178	ALA	0	0.002	0.015	16.219	0.057	0.057	0.000	0.000	0.000	0.000
179	D	179	ARG	1	0.849	0.929	18.500	0.261	0.261	0.000	0.000	0.000	0.000
180	D	180	PHE	0	-0.062	-0.038	19.171	0.007	0.007	0.000	0.000	0.000	0.000
181	D	181	SER	0	-0.033	-0.021	17.286	0.023	0.023	0.000	0.000	0.000	0.000
182	D	182	ALA	0	-0.054	-0.009	19.319	0.030	0.030	0.000	0.000	0.000	0.000

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