FMO DATABASE

FMODB ID: N9ZVQ

Calculation Name: 4X2H-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4X2H

Chain ID: A

ChEMBL ID:

UniProt ID: G0SET4

Base Structure: X-ray

Registration Date: 2023-06-22

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	192
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2059878.44777
FMO2-HF: Nuclear repulsion	1984167.273272
FMO2-HF: Total energy	-75711.174498
FMO2-MP2: Total energy	-75931.334066

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:365:PRO)

Summations of interaction energy for fragment #1(A:365:PRO)

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.
-1.583	0.664	-0.023	-1.024	-1.2	0.004

Interaction energy analysis for fragmet #1(A:365:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.002 / 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	367	PRO	0	-0.027	-0.010	3.821	-1.720	0.527	-0.023	-1.024	-1.200	0.004
4	A	368	LEU	0	0.032	0.013	5.706	0.115	0.115	0.000	0.000	0.000	0.000
5	A	369	PRO	0	0.003	-0.001	8.713	-0.002	-0.002	0.000	0.000	0.000	0.000
6	A	370	GLN	0	-0.004	0.005	10.964	0.007	0.007	0.000	0.000	0.000	0.000
7	A	371	LEU	0	-0.022	-0.009	14.176	0.012	0.012	0.000	0.000	0.000	0.000
8	A	372	PRO	0	0.002	-0.008	17.768	-0.005	-0.005	0.000	0.000	0.000	0.000
9	A	373	SER	0	0.045	0.035	21.049	-0.002	-0.002	0.000	0.000	0.000	0.000
10	A	374	ASN	0	-0.018	0.021	22.206	0.002	0.002	0.000	0.000	0.000	0.000
11	A	375	VAL	0	0.041	-0.001	24.084	-0.002	-0.002	0.000	0.000	0.000	0.000
12	A	376	ARG	1	0.867	0.924	24.176	0.010	0.010	0.000	0.000	0.000	0.000
13	A	377	ASP	-1	-0.798	-0.930	29.507	-0.006	-0.006	0.000	0.000	0.000	0.000
14	A	378	GLY	0	-0.027	-0.003	32.370	0.000	0.000	0.000	0.000	0.000	0.000
15	A	379	GLU	-1	-0.928	-0.966	35.205	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	380	ASN	0	-0.023	-0.019	38.539	0.001	0.001	0.000	0.000	0.000	0.000
17	A	381	ASN	0	0.006	0.019	35.718	0.000	0.000	0.000	0.000	0.000	0.000
18	A	382	VAL	0	0.031	0.002	36.327	0.000	0.000	0.000	0.000	0.000	0.000
19	A	383	ALA	0	0.017	0.005	31.388	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	384	SER	0	0.026	0.016	33.504	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	385	THR	0	-0.032	-0.014	34.623	0.000	0.000	0.000	0.000	0.000	0.000
22	A	386	PHE	0	-0.022	-0.014	33.403	0.000	0.000	0.000	0.000	0.000	0.000
23	A	387	LEU	0	0.010	0.003	29.726	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	388	GLN	0	0.029	0.016	34.085	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	389	ALA	0	-0.014	-0.007	36.399	0.000	0.000	0.000	0.000	0.000	0.000
26	A	390	PHE	0	-0.009	-0.014	33.289	0.000	0.000	0.000	0.000	0.000	0.000
27	A	391	PHE	0	0.053	-0.005	29.464	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	392	GLN	0	0.032	0.041	35.039	0.000	0.000	0.000	0.000	0.000	0.000
29	A	393	LEU	0	0.004	-0.012	38.306	0.000	0.000	0.000	0.000	0.000	0.000
30	A	394	TRP	0	-0.026	-0.012	34.062	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	395	ASP	-1	-0.739	-0.851	35.534	-0.011	-0.011	0.000	0.000	0.000	0.000
32	A	396	HIS	0	-0.108	-0.047	38.200	0.000	0.000	0.000	0.000	0.000	0.000
33	A	397	ASP	-1	-0.904	-0.965	41.805	-0.007	-0.007	0.000	0.000	0.000	0.000
34	A	398	ARG	1	0.828	0.932	36.844	0.013	0.013	0.000	0.000	0.000	0.000
35	A	399	LEU	0	0.007	-0.018	41.123	0.000	0.000	0.000	0.000	0.000	0.000
36	A	400	THR	0	0.005	0.009	43.646	0.000	0.000	0.000	0.000	0.000	0.000
37	A	401	LEU	0	-0.015	-0.007	37.862	0.000	0.000	0.000	0.000	0.000	0.000
38	A	402	ILE	0	-0.045	-0.011	40.636	0.000	0.000	0.000	0.000	0.000	0.000
39	A	403	PRO	0	-0.004	-0.007	43.055	0.000	0.000	0.000	0.000	0.000	0.000
40	A	404	GLN	0	-0.006	0.017	43.267	0.001	0.001	0.000	0.000	0.000	0.000
41	A	405	PHE	0	0.031	0.002	39.643	0.000	0.000	0.000	0.000	0.000	0.000
42	A	406	TYR	0	-0.041	-0.019	35.565	0.000	0.000	0.000	0.000	0.000	0.000
43	A	407	ASP	-1	-0.750	-0.887	41.692	-0.010	-0.010	0.000	0.000	0.000	0.000
44	A	408	SER	0	-0.052	-0.050	43.048	0.000	0.000	0.000	0.000	0.000	0.000
45	A	409	GLU	-1	-0.919	-0.954	41.874	-0.011	-0.011	0.000	0.000	0.000	0.000
46	A	410	THR	0	-0.022	0.012	37.437	0.000	0.000	0.000	0.000	0.000	0.000
47	A	411	THR	0	-0.033	-0.012	35.279	0.000	0.000	0.000	0.000	0.000	0.000
48	A	412	PHE	0	0.031	0.000	32.963	0.000	0.000	0.000	0.000	0.000	0.000
49	A	413	SER	0	-0.022	-0.018	30.852	0.000	0.000	0.000	0.000	0.000	0.000
50	A	414	VAL	0	0.016	0.016	30.203	0.000	0.000	0.000	0.000	0.000	0.000
51	A	415	VAL	0	-0.036	-0.008	25.642	0.000	0.000	0.000	0.000	0.000	0.000
52	A	416	PHE	0	0.016	0.000	26.026	0.000	0.000	0.000	0.000	0.000	0.000
53	A	417	ALA	0	-0.002	0.003	20.420	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	418	THR	0	-0.064	-0.037	21.024	-0.005	-0.005	0.000	0.000	0.000	0.000
55	A	419	ASP	-1	-0.915	-0.953	22.926	-0.033	-0.033	0.000	0.000	0.000	0.000
56	A	420	SER	0	-0.033	-0.003	25.004	0.000	0.000	0.000	0.000	0.000	0.000
57	A	421	PRO	0	0.036	0.001	26.296	0.002	0.002	0.000	0.000	0.000	0.000
58	A	422	GLN	0	-0.011	-0.014	29.522	0.001	0.001	0.000	0.000	0.000	0.000
59	A	423	ASP	-1	-0.729	-0.820	28.496	-0.027	-0.027	0.000	0.000	0.000	0.000
60	A	424	PRO	0	0.046	0.036	31.258	0.000	0.000	0.000	0.000	0.000	0.000
61	A	425	ALA	0	0.027	-0.005	31.261	0.001	0.001	0.000	0.000	0.000	0.000
62	A	426	SER	0	0.015	0.018	30.925	0.001	0.001	0.000	0.000	0.000	0.000
63	A	427	SER	0	-0.011	-0.007	32.874	0.001	0.001	0.000	0.000	0.000	0.000
64	A	428	SER	0	-0.038	-0.016	35.944	0.001	0.001	0.000	0.000	0.000	0.000
65	A	429	CYS	0	0.041	0.017	34.288	0.001	0.001	0.000	0.000	0.000	0.000
66	A	430	SER	0	-0.001	0.003	35.428	0.000	0.000	0.000	0.000	0.000	0.000
67	A	431	LYS	1	0.900	0.943	37.713	0.016	0.016	0.000	0.000	0.000	0.000
68	A	432	PHE	0	0.017	0.017	39.143	0.001	0.001	0.000	0.000	0.000	0.000
69	A	433	SER	0	0.027	0.004	37.715	0.000	0.000	0.000	0.000	0.000	0.000
70	A	434	ARG	1	0.939	0.980	40.380	0.014	0.014	0.000	0.000	0.000	0.000
71	A	435	ASN	0	0.000	-0.022	43.096	0.001	0.001	0.000	0.000	0.000	0.000
72	A	436	LEU	0	0.014	0.024	41.621	0.001	0.001	0.000	0.000	0.000	0.000
73	A	437	ASN	0	-0.003	-0.001	41.920	0.000	0.000	0.000	0.000	0.000	0.000
74	A	438	ILE	0	-0.066	-0.032	45.731	0.000	0.000	0.000	0.000	0.000	0.000
75	A	439	LEU	0	-0.028	-0.009	48.326	0.001	0.001	0.000	0.000	0.000	0.000
76	A	440	SER	0	-0.032	-0.019	46.916	0.001	0.001	0.000	0.000	0.000	0.000
77	A	441	PRO	0	0.040	0.019	46.711	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	442	ARG	1	0.906	0.952	46.332	0.011	0.011	0.000	0.000	0.000	0.000
79	A	443	HIS	0	0.070	0.058	42.167	0.000	0.000	0.000	0.000	0.000	0.000
80	A	444	PRO	0	0.029	0.008	41.721	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	445	SER	0	0.043	-0.009	38.901	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	446	THR	0	-0.048	-0.018	37.684	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	447	LEU	0	-0.016	-0.015	37.196	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	448	GLN	0	-0.015	0.005	36.134	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	449	ARG	1	0.896	0.957	30.540	0.027	0.027	0.000	0.000	0.000	0.000
86	A	450	LEU	0	0.004	0.015	33.214	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	451	PHE	0	-0.009	-0.015	35.465	0.001	0.001	0.000	0.000	0.000	0.000
88	A	452	VAL	0	0.019	0.006	38.040	0.000	0.000	0.000	0.000	0.000	0.000
89	A	453	GLY	0	0.020	0.021	40.522	0.001	0.001	0.000	0.000	0.000	0.000
90	A	454	SER	0	0.001	-0.022	42.455	0.000	0.000	0.000	0.000	0.000	0.000
91	A	455	ASN	0	0.003	-0.002	43.923	0.000	0.000	0.000	0.000	0.000	0.000
92	A	456	LEU	0	0.029	0.025	41.577	0.000	0.000	0.000	0.000	0.000	0.000
93	A	457	ILE	0	-0.004	0.002	38.411	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	458	ALA	0	0.027	0.019	40.414	0.000	0.000	0.000	0.000	0.000	0.000
95	A	459	ASP	-1	-0.908	-0.963	42.851	-0.011	-0.011	0.000	0.000	0.000	0.000
96	A	460	LEU	0	-0.032	-0.011	35.761	0.000	0.000	0.000	0.000	0.000	0.000
97	A	461	TRP	0	0.000	-0.023	36.233	0.000	0.000	0.000	0.000	0.000	0.000
98	A	462	LYS	1	0.866	0.947	39.328	0.011	0.011	0.000	0.000	0.000	0.000
99	A	463	VAL	0	-0.049	-0.010	39.126	0.000	0.000	0.000	0.000	0.000	0.000
100	A	464	LEU	0	-0.036	-0.004	34.059	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	465	PRO	0	0.020	0.027	34.178	0.001	0.001	0.000	0.000	0.000	0.000
102	A	466	ALA	0	0.040	0.028	36.295	0.000	0.000	0.000	0.000	0.000	0.000
103	A	467	THR	0	-0.024	-0.039	32.968	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	468	ARG	1	0.925	0.978	34.010	0.008	0.008	0.000	0.000	0.000	0.000
105	A	469	HIS	1	0.795	0.885	29.827	0.013	0.013	0.000	0.000	0.000	0.000
106	A	470	PRO	0	0.013	0.023	28.474	0.001	0.001	0.000	0.000	0.000	0.000
107	A	471	SER	0	0.039	0.009	31.748	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	472	LEU	0	0.015	0.004	30.294	0.000	0.000	0.000	0.000	0.000	0.000
109	A	473	ASP	-1	-0.879	-0.926	30.963	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	474	GLN	0	-0.049	-0.022	29.069	0.001	0.001	0.000	0.000	0.000	0.000
111	A	475	THR	0	0.052	0.009	26.774	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	476	SER	0	-0.009	-0.003	23.588	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	477	GLN	0	-0.090	-0.040	23.080	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	478	TRP	0	-0.089	-0.044	24.573	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	479	LEU	0	-0.003	0.008	18.087	0.001	0.001	0.000	0.000	0.000	0.000
116	A	480	ILE	0	-0.013	-0.024	22.250	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	481	ASP	-1	-0.838	-0.912	20.542	-0.020	-0.020	0.000	0.000	0.000	0.000
118	A	482	CYS	0	-0.090	-0.035	24.107	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	483	HIS	0	-0.006	-0.001	26.077	0.003	0.003	0.000	0.000	0.000	0.000
120	A	484	THR	0	0.036	0.021	28.741	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	485	PHE	0	-0.045	-0.019	30.079	0.000	0.000	0.000	0.000	0.000	0.000
122	A	486	PRO	0	0.059	0.011	31.985	0.000	0.000	0.000	0.000	0.000	0.000
123	A	487	HIS	0	-0.055	-0.029	34.306	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	488	LEU	0	0.018	0.042	34.892	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	489	ALA	0	0.033	0.008	37.799	0.001	0.001	0.000	0.000	0.000	0.000
126	A	490	ASP	-1	-0.763	-0.879	41.391	-0.007	-0.007	0.000	0.000	0.000	0.000
127	A	491	PRO	0	-0.057	-0.019	42.933	0.000	0.000	0.000	0.000	0.000	0.000
128	A	492	THR	0	-0.064	-0.051	45.729	0.000	0.000	0.000	0.000	0.000	0.000
129	A	493	GLY	0	-0.023	-0.008	47.670	0.000	0.000	0.000	0.000	0.000	0.000
130	A	494	MET	0	-0.053	-0.017	49.170	0.000	0.000	0.000	0.000	0.000	0.000
131	A	495	ALA	0	-0.027	-0.009	45.673	0.000	0.000	0.000	0.000	0.000	0.000
132	A	496	PRO	0	-0.028	-0.013	44.263	0.000	0.000	0.000	0.000	0.000	0.000
133	A	497	TYR	0	-0.022	-0.027	39.970	0.000	0.000	0.000	0.000	0.000	0.000
134	A	498	ALA	0	0.016	0.018	40.271	0.001	0.001	0.000	0.000	0.000	0.000
135	A	499	MET	0	-0.051	-0.018	35.598	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	500	GLY	0	0.028	-0.003	34.489	0.000	0.000	0.000	0.000	0.000	0.000
137	A	501	LEU	0	-0.041	-0.018	31.234	0.001	0.001	0.000	0.000	0.000	0.000
138	A	502	MET	0	-0.013	0.003	25.387	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	503	ILE	0	0.016	-0.003	27.810	0.001	0.001	0.000	0.000	0.000	0.000
140	A	504	ASN	0	0.009	0.006	21.393	0.000	0.000	0.000	0.000	0.000	0.000
141	A	505	VAL	0	0.006	0.005	24.489	0.001	0.001	0.000	0.000	0.000	0.000
142	A	506	ASN	0	0.010	0.018	20.139	-0.006	-0.006	0.000	0.000	0.000	0.000
143	A	507	GLY	0	0.064	0.031	22.425	0.003	0.003	0.000	0.000	0.000	0.000
144	A	508	GLN	0	-0.030	-0.020	22.279	0.000	0.000	0.000	0.000	0.000	0.000
145	A	509	CYS	0	-0.037	-0.019	25.696	0.002	0.002	0.000	0.000	0.000	0.000
146	A	510	GLU	-1	-0.889	-0.927	29.182	-0.010	-0.010	0.000	0.000	0.000	0.000
147	A	511	GLU	-1	-0.764	-0.874	30.568	-0.022	-0.022	0.000	0.000	0.000	0.000
148	A	512	ALA	0	-0.011	-0.002	32.913	0.000	0.000	0.000	0.000	0.000	0.000
149	A	513	ASP	-1	-0.815	-0.902	34.845	-0.016	-0.016	0.000	0.000	0.000	0.000
150	A	514	ILE	0	-0.013	-0.026	36.731	0.001	0.001	0.000	0.000	0.000	0.000
151	A	515	SER	0	-0.111	-0.056	37.711	0.001	0.001	0.000	0.000	0.000	0.000
152	A	516	GLN	0	0.014	0.003	37.879	0.001	0.001	0.000	0.000	0.000	0.000
153	A	517	ASN	0	-0.055	-0.023	40.026	0.001	0.001	0.000	0.000	0.000	0.000
154	A	518	LEU	0	-0.004	0.003	36.786	0.001	0.001	0.000	0.000	0.000	0.000
155	A	519	TYR	0	0.008	-0.001	34.180	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	520	GLY	0	0.010	0.005	31.342	0.001	0.001	0.000	0.000	0.000	0.000
157	A	521	THR	0	-0.014	-0.005	25.778	0.001	0.001	0.000	0.000	0.000	0.000
158	A	522	ARG	1	0.677	0.761	26.523	0.025	0.025	0.000	0.000	0.000	0.000
159	A	523	THR	0	0.010	0.011	20.209	0.002	0.002	0.000	0.000	0.000	0.000
160	A	524	PHE	0	-0.078	-0.038	23.631	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	525	SER	0	0.030	-0.005	21.047	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	526	ARG	1	0.767	0.854	23.752	0.019	0.019	0.000	0.000	0.000	0.000
163	A	527	CYS	0	-0.002	0.023	25.426	0.001	0.001	0.000	0.000	0.000	0.000
164	A	528	PHE	0	0.011	-0.004	27.253	0.001	0.001	0.000	0.000	0.000	0.000
165	A	529	ILE	0	-0.001	0.005	28.994	0.000	0.000	0.000	0.000	0.000	0.000
166	A	530	LEU	0	-0.010	-0.009	32.257	0.000	0.000	0.000	0.000	0.000	0.000
167	A	531	GLY	0	0.058	0.006	35.379	0.000	0.000	0.000	0.000	0.000	0.000
168	A	532	PRO	0	0.019	0.023	38.169	0.000	0.000	0.000	0.000	0.000	0.000
169	A	533	SER	0	-0.039	-0.050	41.805	0.000	0.000	0.000	0.000	0.000	0.000
170	A	534	LYS	1	0.940	0.972	44.068	0.009	0.009	0.000	0.000	0.000	0.000
171	A	535	PRO	0	0.042	0.002	47.128	0.000	0.000	0.000	0.000	0.000	0.000
172	A	536	GLY	0	-0.017	-0.003	50.481	0.000	0.000	0.000	0.000	0.000	0.000
173	A	537	ALA	0	-0.028	0.003	46.446	0.000	0.000	0.000	0.000	0.000	0.000
174	A	538	PRO	0	-0.005	-0.001	46.691	0.000	0.000	0.000	0.000	0.000	0.000
175	A	539	HIS	1	0.854	0.933	43.594	0.006	0.006	0.000	0.000	0.000	0.000
176	A	540	PRO	0	0.052	0.045	43.468	0.000	0.000	0.000	0.000	0.000	0.000
177	A	541	TYR	0	0.008	0.010	38.875	0.000	0.000	0.000	0.000	0.000	0.000
178	A	542	ARG	1	0.820	0.900	39.958	0.010	0.010	0.000	0.000	0.000	0.000
179	A	543	VAL	0	0.024	0.004	34.977	0.000	0.000	0.000	0.000	0.000	0.000
180	A	544	LEU	0	-0.039	0.006	35.624	0.000	0.000	0.000	0.000	0.000	0.000
181	A	545	SER	0	0.001	-0.007	31.339	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	546	ASP	-1	-0.711	-0.811	31.836	-0.017	-0.017	0.000	0.000	0.000	0.000
183	A	547	GLN	0	0.000	0.001	27.814	0.000	0.000	0.000	0.000	0.000	0.000
184	A	548	LEU	0	0.017	0.011	27.853	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	549	THR	0	-0.017	-0.016	22.515	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	550	LEU	0	-0.014	-0.006	25.006	0.000	0.000	0.000	0.000	0.000	0.000
187	A	551	HIS	0	0.077	0.025	17.871	0.001	0.001	0.000	0.000	0.000	0.000
188	A	552	THR	0	-0.046	-0.032	20.469	0.004	0.004	0.000	0.000	0.000	0.000
189	A	553	TRP	0	0.056	0.021	23.388	0.002	0.002	0.000	0.000	0.000	0.000
190	A	554	LYS	1	0.909	0.945	22.763	0.032	0.032	0.000	0.000	0.000	0.000
191	A	555	PRO	0	0.031	0.026	27.241	0.002	0.002	0.000	0.000	0.000	0.000
192	A	556	GLN	0	0.014	0.022	29.560	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:365:PRO)