FMO DATABASE

FMODB ID: 945J2

Calculation Name: 1JN5-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1JN5

Chain ID: B

ChEMBL ID:

UniProt ID: Q9UBU9

Base Structure: X-ray

Registration Date: 2023-09-20

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	186
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1945930.893267
FMO2-HF: Nuclear repulsion	1873287.261301
FMO2-HF: Total energy	-72643.631966
FMO2-MP2: Total energy	-72855.675242

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(B:370:ALA)

Summations of interaction energy for fragment #1(B:370:ALA)

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.
-0.421	0.619	-0.007	-0.433	-0.6	0.002

Interaction energy analysis for fragmet #1(B:370:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.003 / q_NPA : -0.013

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	B	372	PRO	0	0.017	0.013	3.893	-1.106	-0.066	-0.007	-0.433	-0.600	0.002
4	B	373	CYS	0	-0.010	-0.003	6.064	0.464	0.464	0.000	0.000	0.000	0.000
5	B	374	LYS	1	0.937	0.971	7.784	0.257	0.257	0.000	0.000	0.000	0.000
6	B	375	GLY	0	0.033	0.019	11.488	0.021	0.021	0.000	0.000	0.000	0.000
7	B	376	SER	0	0.017	0.004	14.827	-0.001	-0.001	0.000	0.000	0.000	0.000
8	B	377	TYR	0	-0.016	0.013	15.343	-0.008	-0.008	0.000	0.000	0.000	0.000
9	B	378	PHE	0	0.074	0.012	17.472	0.010	0.010	0.000	0.000	0.000	0.000
10	B	379	GLY	0	0.011	0.023	19.322	0.012	0.012	0.000	0.000	0.000	0.000
11	B	380	THR	0	0.001	-0.014	20.606	0.001	0.001	0.000	0.000	0.000	0.000
12	B	381	GLU	-1	-0.793	-0.914	24.006	-0.036	-0.036	0.000	0.000	0.000	0.000
13	B	382	ASN	0	-0.016	0.015	26.384	0.000	0.000	0.000	0.000	0.000	0.000
14	B	383	LEU	0	0.057	0.032	24.100	-0.002	-0.002	0.000	0.000	0.000	0.000
15	B	384	LYS	1	0.862	0.937	22.982	0.058	0.058	0.000	0.000	0.000	0.000
16	B	385	SER	0	-0.022	-0.025	25.458	-0.004	-0.004	0.000	0.000	0.000	0.000
17	B	386	LEU	0	0.020	0.018	29.137	-0.003	-0.003	0.000	0.000	0.000	0.000
18	B	387	VAL	0	0.024	0.005	24.790	-0.001	-0.001	0.000	0.000	0.000	0.000
19	B	388	LEU	0	-0.013	-0.008	24.312	-0.004	-0.004	0.000	0.000	0.000	0.000
20	B	389	HIS	0	0.008	0.010	28.118	-0.005	-0.005	0.000	0.000	0.000	0.000
21	B	390	PHE	0	0.008	-0.002	29.884	0.000	0.000	0.000	0.000	0.000	0.000
22	B	391	LEU	0	-0.018	-0.010	25.672	-0.001	-0.001	0.000	0.000	0.000	0.000
23	B	392	GLN	0	-0.002	-0.008	29.646	0.000	0.000	0.000	0.000	0.000	0.000
24	B	393	GLN	0	-0.015	-0.002	32.190	0.001	0.001	0.000	0.000	0.000	0.000
25	B	394	TYR	0	0.019	-0.007	31.973	-0.001	-0.001	0.000	0.000	0.000	0.000
26	B	395	TYR	0	-0.024	-0.031	28.283	0.000	0.000	0.000	0.000	0.000	0.000
27	B	396	ALA	0	0.006	0.017	33.214	-0.001	-0.001	0.000	0.000	0.000	0.000
28	B	397	ILE	0	0.011	0.019	36.330	0.001	0.001	0.000	0.000	0.000	0.000
29	B	398	TYR	0	-0.027	-0.009	33.166	0.001	0.001	0.000	0.000	0.000	0.000
30	B	399	ASP	-1	-0.739	-0.848	33.254	-0.042	-0.042	0.000	0.000	0.000	0.000
31	B	400	SER	0	-0.050	-0.028	36.725	-0.001	-0.001	0.000	0.000	0.000	0.000
32	B	401	GLY	0	-0.024	-0.013	40.315	0.000	0.000	0.000	0.000	0.000	0.000
33	B	402	ASP	-1	-0.835	-0.904	42.247	-0.011	-0.011	0.000	0.000	0.000	0.000
34	B	403	ARG	1	0.732	0.835	35.743	0.024	0.024	0.000	0.000	0.000	0.000
35	B	404	GLN	0	-0.028	-0.021	40.261	0.003	0.003	0.000	0.000	0.000	0.000
36	B	405	GLY	0	0.026	0.005	42.075	0.002	0.002	0.000	0.000	0.000	0.000
37	B	406	LEU	0	-0.034	-0.020	35.664	0.001	0.001	0.000	0.000	0.000	0.000
38	B	407	LEU	0	-0.014	-0.005	38.732	0.003	0.003	0.000	0.000	0.000	0.000
39	B	408	ASP	-1	-0.886	-0.927	41.054	0.004	0.004	0.000	0.000	0.000	0.000
40	B	409	ALA	0	-0.035	-0.007	35.441	0.001	0.001	0.000	0.000	0.000	0.000
41	B	410	TYR	0	-0.052	-0.045	32.641	0.001	0.001	0.000	0.000	0.000	0.000
42	B	411	HIS	0	0.082	0.031	36.701	-0.001	-0.001	0.000	0.000	0.000	0.000
43	B	412	ASP	-1	-0.797	-0.885	38.588	0.011	0.011	0.000	0.000	0.000	0.000
44	B	413	GLY	0	-0.020	-0.008	39.880	-0.001	-0.001	0.000	0.000	0.000	0.000
45	B	414	ALA	0	-0.041	-0.013	35.310	0.003	0.003	0.000	0.000	0.000	0.000
46	B	415	CYS	0	-0.066	-0.027	32.896	0.000	0.000	0.000	0.000	0.000	0.000
47	B	416	CYS	0	-0.026	-0.017	32.231	-0.001	-0.001	0.000	0.000	0.000	0.000
48	B	417	SER	0	-0.034	-0.017	29.837	0.003	0.003	0.000	0.000	0.000	0.000
49	B	418	LEU	0	0.043	0.043	29.490	-0.002	-0.002	0.000	0.000	0.000	0.000
50	B	419	SER	0	-0.054	-0.047	26.254	0.003	0.003	0.000	0.000	0.000	0.000
51	B	420	ILE	0	0.031	0.026	26.562	-0.005	-0.005	0.000	0.000	0.000	0.000
52	B	421	PRO	0	-0.032	-0.020	23.491	0.006	0.006	0.000	0.000	0.000	0.000
53	B	422	PHE	0	0.035	-0.006	25.323	0.002	0.002	0.000	0.000	0.000	0.000
54	B	423	ILE	0	-0.027	0.004	22.628	0.001	0.001	0.000	0.000	0.000	0.000
55	B	424	PRO	0	0.016	0.027	26.666	0.000	0.000	0.000	0.000	0.000	0.000
56	B	425	GLN	0	0.051	-0.016	28.384	-0.007	-0.007	0.000	0.000	0.000	0.000
57	B	426	ASN	0	0.023	0.013	27.844	-0.002	-0.002	0.000	0.000	0.000	0.000
58	B	427	PRO	0	0.031	0.019	25.214	0.000	0.000	0.000	0.000	0.000	0.000
59	B	428	ALA	0	0.034	0.027	28.149	-0.004	-0.004	0.000	0.000	0.000	0.000
60	B	429	ARG	1	0.841	0.922	27.256	0.058	0.058	0.000	0.000	0.000	0.000
61	B	430	SER	0	0.063	0.036	30.822	0.006	0.006	0.000	0.000	0.000	0.000
62	B	431	SER	0	0.035	0.019	31.585	-0.001	-0.001	0.000	0.000	0.000	0.000
63	B	432	LEU	0	0.042	0.032	27.873	-0.001	-0.001	0.000	0.000	0.000	0.000
64	B	433	ALA	0	-0.006	-0.007	32.538	0.004	0.004	0.000	0.000	0.000	0.000
65	B	434	GLU	-1	-0.823	-0.916	35.905	-0.020	-0.020	0.000	0.000	0.000	0.000
66	B	435	TYR	0	-0.017	-0.028	31.750	0.002	0.002	0.000	0.000	0.000	0.000
67	B	436	PHE	0	-0.059	-0.040	32.883	0.003	0.003	0.000	0.000	0.000	0.000
68	B	437	LYS	1	0.894	0.952	34.170	0.010	0.010	0.000	0.000	0.000	0.000
69	B	438	ASP	-1	-0.783	-0.878	35.382	0.000	0.000	0.000	0.000	0.000	0.000
70	B	439	SER	0	-0.032	0.001	30.219	0.003	0.003	0.000	0.000	0.000	0.000
71	B	440	ARG	1	0.913	0.951	30.911	-0.024	-0.024	0.000	0.000	0.000	0.000
72	B	441	ASN	0	0.026	0.001	26.162	0.010	0.010	0.000	0.000	0.000	0.000
73	B	442	VAL	0	0.033	0.012	27.716	0.000	0.000	0.000	0.000	0.000	0.000
74	B	443	LYN	0	0.094	0.085	24.138	0.000	0.000	0.000	0.000	0.000	0.000
75	B	444	LYS	1	0.783	0.895	26.852	-0.013	-0.013	0.000	0.000	0.000	0.000
76	B	445	LEU	0	0.056	0.031	30.871	0.001	0.001	0.000	0.000	0.000	0.000
77	B	446	LYS	1	0.891	0.930	30.597	-0.031	-0.031	0.000	0.000	0.000	0.000
78	B	447	ASP	-1	-0.711	-0.837	35.184	0.023	0.023	0.000	0.000	0.000	0.000
79	B	448	PRO	0	0.015	-0.006	37.283	-0.001	-0.001	0.000	0.000	0.000	0.000
80	B	449	THR	0	-0.003	-0.009	38.320	0.000	0.000	0.000	0.000	0.000	0.000
81	B	450	LEU	0	-0.008	-0.023	38.264	-0.001	-0.001	0.000	0.000	0.000	0.000
82	B	451	ARG	1	0.841	0.917	31.511	-0.038	-0.038	0.000	0.000	0.000	0.000
83	B	452	PHE	0	-0.016	0.010	35.375	0.000	0.000	0.000	0.000	0.000	0.000
84	B	453	ARG	1	0.970	0.973	37.883	-0.012	-0.012	0.000	0.000	0.000	0.000
85	B	454	LEU	0	0.014	0.017	34.804	-0.002	-0.002	0.000	0.000	0.000	0.000
86	B	455	LEU	0	-0.094	-0.039	32.789	-0.002	-0.002	0.000	0.000	0.000	0.000
87	B	456	LYS	1	0.832	0.924	35.743	-0.003	-0.003	0.000	0.000	0.000	0.000
88	B	457	HIS	0	0.010	-0.017	36.523	0.001	0.001	0.000	0.000	0.000	0.000
89	B	458	THR	0	0.010	0.009	38.917	-0.002	-0.002	0.000	0.000	0.000	0.000
90	B	459	ARG	1	0.803	0.862	39.420	-0.009	-0.009	0.000	0.000	0.000	0.000
91	B	460	LEU	0	0.038	0.031	40.455	-0.002	-0.002	0.000	0.000	0.000	0.000
92	B	461	ASN	0	-0.016	-0.022	41.161	-0.003	-0.003	0.000	0.000	0.000	0.000
93	B	462	VAL	0	-0.051	-0.023	35.841	-0.002	-0.002	0.000	0.000	0.000	0.000
94	B	463	VAL	0	0.019	0.003	37.993	-0.002	-0.002	0.000	0.000	0.000	0.000
95	B	464	ALA	0	-0.006	0.006	39.584	-0.002	-0.002	0.000	0.000	0.000	0.000
96	B	465	PHE	0	0.034	0.012	34.178	-0.002	-0.002	0.000	0.000	0.000	0.000
97	B	466	LEU	0	-0.032	-0.026	33.478	-0.003	-0.003	0.000	0.000	0.000	0.000
98	B	467	ASN	0	-0.011	-0.011	37.138	-0.005	-0.005	0.000	0.000	0.000	0.000
99	B	468	GLU	-1	-0.958	-0.962	40.231	-0.007	-0.007	0.000	0.000	0.000	0.000
100	B	469	LEU	0	-0.062	-0.013	33.594	-0.002	-0.002	0.000	0.000	0.000	0.000
101	B	470	PRO	0	0.011	0.007	35.282	-0.001	-0.001	0.000	0.000	0.000	0.000
102	B	471	LYS	1	0.918	0.966	36.366	0.024	0.024	0.000	0.000	0.000	0.000
103	B	472	THR	0	-0.087	-0.079	32.721	-0.002	-0.002	0.000	0.000	0.000	0.000
104	B	473	GLN	0	0.017	0.009	31.602	0.002	0.002	0.000	0.000	0.000	0.000
105	B	474	HIS	1	0.831	0.910	27.734	0.043	0.043	0.000	0.000	0.000	0.000
106	B	475	ASP	-1	-0.828	-0.882	26.752	-0.092	-0.092	0.000	0.000	0.000	0.000
107	B	476	VAL	0	0.009	-0.011	26.300	-0.006	-0.006	0.000	0.000	0.000	0.000
108	B	477	ASN	0	-0.017	-0.004	26.146	0.002	0.002	0.000	0.000	0.000	0.000
109	B	478	SER	0	-0.040	-0.032	22.828	-0.014	-0.014	0.000	0.000	0.000	0.000
110	B	479	PHE	0	-0.080	-0.029	21.735	-0.007	-0.007	0.000	0.000	0.000	0.000
111	B	480	VAL	0	0.007	0.010	15.670	-0.005	-0.005	0.000	0.000	0.000	0.000
112	B	481	VAL	0	-0.051	-0.030	19.114	0.016	0.016	0.000	0.000	0.000	0.000
113	B	482	ASP	-1	-0.852	-0.932	15.946	-0.095	-0.095	0.000	0.000	0.000	0.000
114	B	483	ILE	0	-0.038	-0.023	18.290	0.016	0.016	0.000	0.000	0.000	0.000
115	B	484	SER	0	-0.010	-0.009	18.052	0.011	0.011	0.000	0.000	0.000	0.000
116	B	485	ALA	0	-0.004	-0.004	19.076	0.026	0.026	0.000	0.000	0.000	0.000
117	B	486	GLN	0	-0.009	-0.008	22.032	-0.014	-0.014	0.000	0.000	0.000	0.000
118	B	487	THR	0	0.027	0.021	25.168	0.009	0.009	0.000	0.000	0.000	0.000
119	B	488	SER	0	0.023	0.006	28.402	-0.005	-0.005	0.000	0.000	0.000	0.000
120	B	489	THR	0	-0.030	-0.024	31.320	-0.004	-0.004	0.000	0.000	0.000	0.000
121	B	490	LEU	0	0.002	0.011	25.965	-0.003	-0.003	0.000	0.000	0.000	0.000
122	B	491	LEU	0	0.007	0.002	25.039	0.005	0.005	0.000	0.000	0.000	0.000
123	B	492	CYS	0	-0.022	-0.012	21.844	-0.007	-0.007	0.000	0.000	0.000	0.000
124	B	493	PHE	0	-0.002	-0.010	21.513	0.003	0.003	0.000	0.000	0.000	0.000
125	B	494	SER	0	0.013	0.009	18.934	0.006	0.006	0.000	0.000	0.000	0.000
126	B	495	VAL	0	-0.005	-0.005	21.035	-0.009	-0.009	0.000	0.000	0.000	0.000
127	B	496	ASN	0	-0.034	-0.022	17.657	0.014	0.014	0.000	0.000	0.000	0.000
128	B	497	GLY	0	0.028	0.021	20.484	-0.011	-0.011	0.000	0.000	0.000	0.000
129	B	498	VAL	0	0.009	0.000	22.216	0.003	0.003	0.000	0.000	0.000	0.000
130	B	499	PHE	0	-0.040	-0.024	25.090	0.005	0.005	0.000	0.000	0.000	0.000
131	B	500	LYS	1	0.882	0.956	28.872	0.053	0.053	0.000	0.000	0.000	0.000
132	B	501	GLU	-1	-0.706	-0.809	31.829	-0.037	-0.037	0.000	0.000	0.000	0.000
133	B	502	VAL	0	0.019	-0.006	34.781	-0.002	-0.002	0.000	0.000	0.000	0.000
134	B	503	ASP	-1	-0.868	-0.925	38.144	-0.027	-0.027	0.000	0.000	0.000	0.000
135	B	504	GLY	0	0.079	0.045	39.175	-0.001	-0.001	0.000	0.000	0.000	0.000
136	B	505	LYS	1	0.818	0.876	39.700	0.022	0.022	0.000	0.000	0.000	0.000
137	B	506	SER	0	0.001	0.003	34.881	0.000	0.000	0.000	0.000	0.000	0.000
138	B	507	ARG	1	0.888	0.945	35.649	0.038	0.038	0.000	0.000	0.000	0.000
139	B	508	ASP	-1	-0.825	-0.900	35.262	-0.051	-0.051	0.000	0.000	0.000	0.000
140	B	509	SER	0	-0.015	0.002	31.152	-0.006	-0.006	0.000	0.000	0.000	0.000
141	B	510	LEU	0	-0.016	0.000	25.826	0.003	0.003	0.000	0.000	0.000	0.000
142	B	511	ARG	1	0.705	0.817	27.470	0.044	0.044	0.000	0.000	0.000	0.000
143	B	512	ALA	0	0.015	-0.003	22.051	-0.006	-0.006	0.000	0.000	0.000	0.000
144	B	513	PHE	0	-0.065	-0.033	23.093	0.008	0.008	0.000	0.000	0.000	0.000
145	B	514	THR	0	0.017	-0.001	18.593	-0.012	-0.012	0.000	0.000	0.000	0.000
146	B	515	ARG	1	0.788	0.875	21.809	0.022	0.022	0.000	0.000	0.000	0.000
147	B	516	THR	0	0.005	0.003	21.902	-0.004	-0.004	0.000	0.000	0.000	0.000
148	B	517	PHE	0	0.002	0.011	23.982	0.001	0.001	0.000	0.000	0.000	0.000
149	B	518	ILE	0	0.002	-0.009	25.491	0.006	0.006	0.000	0.000	0.000	0.000
150	B	519	ALA	0	0.002	0.000	27.778	-0.004	-0.004	0.000	0.000	0.000	0.000
151	B	520	VAL	0	0.020	0.017	30.390	0.006	0.006	0.000	0.000	0.000	0.000
152	B	521	PRO	0	0.008	-0.005	32.713	-0.005	-0.005	0.000	0.000	0.000	0.000
153	B	522	ALA	0	0.001	0.019	34.878	0.001	0.001	0.000	0.000	0.000	0.000
154	B	523	SER	0	-0.011	-0.020	37.871	0.000	0.000	0.000	0.000	0.000	0.000
155	B	524	ASN	0	0.022	0.004	39.371	0.001	0.001	0.000	0.000	0.000	0.000
156	B	525	SER	0	-0.026	-0.010	35.924	-0.001	-0.001	0.000	0.000	0.000	0.000
157	B	526	GLY	0	0.023	0.028	35.274	-0.001	-0.001	0.000	0.000	0.000	0.000
158	B	527	LEU	0	-0.045	-0.025	29.632	0.004	0.004	0.000	0.000	0.000	0.000
159	B	528	CYS	0	-0.008	0.007	33.822	-0.003	-0.003	0.000	0.000	0.000	0.000
160	B	529	ILE	0	-0.002	0.004	30.955	0.005	0.005	0.000	0.000	0.000	0.000
161	B	530	VAL	0	0.012	-0.005	31.552	-0.001	-0.001	0.000	0.000	0.000	0.000
162	B	531	ASN	0	-0.029	-0.025	29.183	0.003	0.003	0.000	0.000	0.000	0.000
163	B	532	ASP	-1	-0.692	-0.784	28.658	-0.003	-0.003	0.000	0.000	0.000	0.000
164	B	533	GLU	-1	-0.868	-0.908	25.346	0.006	0.006	0.000	0.000	0.000	0.000
165	B	534	LEU	0	0.024	0.019	26.207	-0.005	-0.005	0.000	0.000	0.000	0.000
166	B	535	PHE	0	0.066	0.040	21.148	-0.002	-0.002	0.000	0.000	0.000	0.000
167	B	536	VAL	0	-0.009	-0.015	24.688	-0.009	-0.009	0.000	0.000	0.000	0.000
168	B	537	ARG	1	0.761	0.827	18.786	0.116	0.116	0.000	0.000	0.000	0.000
169	B	538	ASN	0	0.008	0.003	25.460	0.001	0.001	0.000	0.000	0.000	0.000
170	B	539	ALA	0	0.032	0.022	22.937	-0.004	-0.004	0.000	0.000	0.000	0.000
171	B	540	SER	0	-0.040	-0.054	19.406	0.009	0.009	0.000	0.000	0.000	0.000
172	B	541	SER	0	0.035	0.006	22.228	0.004	0.004	0.000	0.000	0.000	0.000
173	B	542	GLU	-1	-0.820	-0.894	18.190	-0.170	-0.170	0.000	0.000	0.000	0.000
174	B	543	GLU	-1	-0.799	-0.850	19.094	-0.149	-0.149	0.000	0.000	0.000	0.000
175	B	544	ILE	0	-0.013	-0.007	21.390	0.005	0.005	0.000	0.000	0.000	0.000
176	B	545	GLN	0	-0.002	-0.003	23.333	0.004	0.004	0.000	0.000	0.000	0.000
177	B	546	ARG	1	0.922	0.954	17.805	0.221	0.221	0.000	0.000	0.000	0.000
178	B	547	ALA	0	-0.024	-0.007	23.002	0.003	0.003	0.000	0.000	0.000	0.000
179	B	548	PHE	0	-0.015	-0.016	25.462	0.009	0.009	0.000	0.000	0.000	0.000
180	B	549	ALA	0	-0.007	0.012	25.622	0.005	0.005	0.000	0.000	0.000	0.000
181	B	550	MET	0	-0.024	-0.007	27.595	0.001	0.001	0.000	0.000	0.000	0.000
182	B	551	PRO	0	-0.023	-0.002	27.778	0.006	0.006	0.000	0.000	0.000	0.000
183	B	552	ALA	0	0.029	0.010	31.050	0.001	0.001	0.000	0.000	0.000	0.000
184	B	553	PRO	0	-0.006	0.000	30.730	-0.007	-0.007	0.000	0.000	0.000	0.000
185	B	554	THR	0	-0.001	-0.008	29.077	0.005	0.005	0.000	0.000	0.000	0.000
186	B	555	PRO	0	-0.012	0.003	28.440	-0.009	-0.009	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:370:ALA)