FMO DATABASE

FMODB ID: 392YL

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1946222.756096
FMO2-HF: Nuclear repulsion	1873580.76133
FMO2-HF: Total energy	-72641.994765
FMO2-MP2: Total energy	-72854.260626

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.
0.047	1.654	-0.007	-0.807	-0.794	0.005

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 : 0.038 / q_NPA : 0.018

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	0.042	0.020	3.837	-1.191	0.416	-0.007	-0.807	-0.794	0.005
4	B	373	CYS	0	-0.015	-0.011	6.264	0.502	0.502	0.000	0.000	0.000	0.000
5	B	374	LYS	1	0.961	0.990	7.800	1.096	1.096	0.000	0.000	0.000	0.000
6	B	375	GLY	0	0.015	0.009	11.326	0.056	0.056	0.000	0.000	0.000	0.000
7	B	376	SER	0	0.040	0.013	14.548	-0.015	-0.015	0.000	0.000	0.000	0.000
8	B	377	TYR	0	-0.022	0.013	15.160	-0.037	-0.037	0.000	0.000	0.000	0.000
9	B	378	PHE	0	0.049	-0.012	17.281	0.034	0.034	0.000	0.000	0.000	0.000
10	B	379	GLY	0	0.012	0.025	19.386	0.028	0.028	0.000	0.000	0.000	0.000
11	B	380	THR	0	0.015	0.007	20.429	0.004	0.004	0.000	0.000	0.000	0.000
12	B	381	GLU	-1	-0.844	-0.945	24.023	-0.224	-0.224	0.000	0.000	0.000	0.000
13	B	382	ASN	0	-0.046	-0.014	26.112	0.009	0.009	0.000	0.000	0.000	0.000
14	B	383	LEU	0	0.101	0.025	24.629	0.007	0.007	0.000	0.000	0.000	0.000
15	B	384	LYS	1	0.937	0.988	23.313	0.257	0.257	0.000	0.000	0.000	0.000
16	B	385	SER	0	-0.056	-0.025	25.586	0.007	0.007	0.000	0.000	0.000	0.000
17	B	386	LEU	0	0.035	0.032	28.940	0.006	0.006	0.000	0.000	0.000	0.000
18	B	387	VAL	0	0.029	0.006	24.663	0.007	0.007	0.000	0.000	0.000	0.000
19	B	388	LEU	0	-0.024	-0.027	24.591	0.003	0.003	0.000	0.000	0.000	0.000
20	B	389	HIS	0	0.011	0.019	27.925	0.001	0.001	0.000	0.000	0.000	0.000
21	B	390	PHE	0	-0.001	-0.012	29.105	0.007	0.007	0.000	0.000	0.000	0.000
22	B	391	LEU	0	-0.029	-0.016	25.235	0.007	0.007	0.000	0.000	0.000	0.000
23	B	392	GLN	0	0.017	0.019	29.838	0.012	0.012	0.000	0.000	0.000	0.000
24	B	393	GLN	0	-0.002	-0.004	32.290	0.006	0.006	0.000	0.000	0.000	0.000
25	B	394	TYR	0	0.001	-0.017	31.421	0.004	0.004	0.000	0.000	0.000	0.000
26	B	395	TYR	0	-0.031	-0.048	27.625	0.008	0.008	0.000	0.000	0.000	0.000
27	B	396	ALA	0	0.001	0.034	33.068	0.002	0.002	0.000	0.000	0.000	0.000
28	B	397	ILE	0	0.006	0.014	36.194	0.004	0.004	0.000	0.000	0.000	0.000
29	B	398	TYR	0	-0.034	-0.011	32.140	0.004	0.004	0.000	0.000	0.000	0.000
30	B	399	ASP	-1	-0.758	-0.882	33.486	-0.086	-0.086	0.000	0.000	0.000	0.000
31	B	400	SER	0	-0.041	-0.021	36.460	0.002	0.002	0.000	0.000	0.000	0.000
32	B	401	GLY	0	-0.024	-0.007	40.082	0.002	0.002	0.000	0.000	0.000	0.000
33	B	402	ASP	-1	-0.882	-0.940	41.823	-0.038	-0.038	0.000	0.000	0.000	0.000
34	B	403	ARG	1	0.753	0.874	35.070	0.054	0.054	0.000	0.000	0.000	0.000
35	B	404	GLN	0	0.052	0.026	39.858	0.001	0.001	0.000	0.000	0.000	0.000
36	B	405	GLY	0	-0.022	-0.012	41.754	0.001	0.001	0.000	0.000	0.000	0.000
37	B	406	LEU	0	0.010	-0.001	35.327	-0.002	-0.002	0.000	0.000	0.000	0.000
38	B	407	LEU	0	-0.045	-0.021	38.605	0.000	0.000	0.000	0.000	0.000	0.000
39	B	408	ASP	-1	-0.914	-0.942	40.895	-0.043	-0.043	0.000	0.000	0.000	0.000
40	B	409	ALA	0	-0.054	-0.019	35.298	-0.002	-0.002	0.000	0.000	0.000	0.000
41	B	410	TYR	0	-0.074	-0.034	32.360	-0.003	-0.003	0.000	0.000	0.000	0.000
42	B	411	HIS	0	0.090	0.029	36.757	0.003	0.003	0.000	0.000	0.000	0.000
43	B	412	ASP	-1	-0.866	-0.938	38.601	-0.026	-0.026	0.000	0.000	0.000	0.000
44	B	413	GLY	0	-0.047	-0.025	39.882	0.002	0.002	0.000	0.000	0.000	0.000
45	B	414	ALA	0	-0.025	-0.007	35.158	0.002	0.002	0.000	0.000	0.000	0.000
46	B	415	CYS	0	-0.052	-0.025	32.925	0.005	0.005	0.000	0.000	0.000	0.000
47	B	416	CYS	0	-0.005	0.006	31.662	-0.005	-0.005	0.000	0.000	0.000	0.000
48	B	417	SER	0	-0.031	-0.014	29.227	0.008	0.008	0.000	0.000	0.000	0.000
49	B	418	LEU	0	0.065	0.043	28.506	-0.006	-0.006	0.000	0.000	0.000	0.000
50	B	419	SER	0	-0.030	0.006	25.501	0.009	0.009	0.000	0.000	0.000	0.000
51	B	420	ILE	0	0.015	0.016	26.159	-0.008	-0.008	0.000	0.000	0.000	0.000
52	B	421	PRO	0	-0.034	-0.022	23.098	0.012	0.012	0.000	0.000	0.000	0.000
53	B	422	PHE	0	0.067	0.005	24.681	0.004	0.004	0.000	0.000	0.000	0.000
54	B	423	ILE	0	-0.011	0.016	22.509	0.001	0.001	0.000	0.000	0.000	0.000
55	B	424	PRO	0	-0.026	0.001	26.254	0.001	0.001	0.000	0.000	0.000	0.000
56	B	425	GLN	0	0.009	-0.024	27.761	-0.013	-0.013	0.000	0.000	0.000	0.000
57	B	426	ASN	0	0.081	0.031	27.384	-0.005	-0.005	0.000	0.000	0.000	0.000
58	B	427	PRO	0	0.009	0.004	25.033	0.000	0.000	0.000	0.000	0.000	0.000
59	B	428	ALA	0	0.014	0.013	28.066	-0.006	-0.006	0.000	0.000	0.000	0.000
60	B	429	ARG	1	0.890	0.953	27.287	0.029	0.029	0.000	0.000	0.000	0.000
61	B	430	SER	0	0.054	0.033	30.760	0.008	0.008	0.000	0.000	0.000	0.000
62	B	431	SER	0	0.021	0.007	31.447	0.001	0.001	0.000	0.000	0.000	0.000
63	B	432	LEU	0	0.035	0.030	27.646	-0.003	-0.003	0.000	0.000	0.000	0.000
64	B	433	ALA	0	-0.038	-0.023	32.325	0.002	0.002	0.000	0.000	0.000	0.000
65	B	434	GLU	-1	-0.927	-0.962	35.186	-0.025	-0.025	0.000	0.000	0.000	0.000
66	B	435	TYR	0	-0.001	-0.043	31.372	-0.001	-0.001	0.000	0.000	0.000	0.000
67	B	436	PHE	0	-0.079	-0.039	32.818	0.004	0.004	0.000	0.000	0.000	0.000
68	B	437	LYS	1	0.937	0.962	34.073	0.011	0.011	0.000	0.000	0.000	0.000
69	B	438	ASP	-1	-0.849	-0.918	34.984	-0.013	-0.013	0.000	0.000	0.000	0.000
70	B	439	SER	0	-0.019	0.003	30.179	-0.002	-0.002	0.000	0.000	0.000	0.000
71	B	440	ARG	1	0.887	0.931	30.410	-0.001	-0.001	0.000	0.000	0.000	0.000
72	B	441	ASN	0	0.061	0.017	25.843	0.007	0.007	0.000	0.000	0.000	0.000
73	B	442	VAL	0	0.042	0.021	27.282	0.004	0.004	0.000	0.000	0.000	0.000
74	B	443	LYN	0	0.020	0.011	24.048	0.002	0.002	0.000	0.000	0.000	0.000
75	B	444	LYS	1	0.828	0.928	26.839	-0.060	-0.060	0.000	0.000	0.000	0.000
76	B	445	LEU	0	0.032	0.028	30.324	0.001	0.001	0.000	0.000	0.000	0.000
77	B	446	LYS	1	0.903	0.941	29.796	-0.065	-0.065	0.000	0.000	0.000	0.000
78	B	447	ASP	-1	-0.781	-0.897	34.851	0.026	0.026	0.000	0.000	0.000	0.000
79	B	448	PRO	0	0.028	0.006	37.147	-0.003	-0.003	0.000	0.000	0.000	0.000
80	B	449	THR	0	0.065	0.033	38.191	-0.003	-0.003	0.000	0.000	0.000	0.000
81	B	450	LEU	0	-0.002	-0.002	37.967	-0.003	-0.003	0.000	0.000	0.000	0.000
82	B	451	ARG	1	0.831	0.910	31.950	-0.046	-0.046	0.000	0.000	0.000	0.000
83	B	452	PHE	0	-0.026	-0.006	35.523	-0.003	-0.003	0.000	0.000	0.000	0.000
84	B	453	ARG	1	0.986	0.994	37.852	-0.006	-0.006	0.000	0.000	0.000	0.000
85	B	454	LEU	0	-0.004	0.005	34.282	-0.003	-0.003	0.000	0.000	0.000	0.000
86	B	455	LEU	0	-0.106	-0.040	32.599	-0.003	-0.003	0.000	0.000	0.000	0.000
87	B	456	LYS	1	0.899	0.969	35.280	0.016	0.016	0.000	0.000	0.000	0.000
88	B	457	HIS	0	0.014	-0.001	36.270	0.000	0.000	0.000	0.000	0.000	0.000
89	B	458	THR	0	0.005	-0.011	38.675	0.000	0.000	0.000	0.000	0.000	0.000
90	B	459	ARG	1	0.963	0.967	39.137	0.032	0.032	0.000	0.000	0.000	0.000
91	B	460	LEU	0	0.032	0.035	40.187	-0.002	-0.002	0.000	0.000	0.000	0.000
92	B	461	ASN	0	-0.007	-0.014	40.804	-0.002	-0.002	0.000	0.000	0.000	0.000
93	B	462	VAL	0	-0.064	-0.018	35.596	0.000	0.000	0.000	0.000	0.000	0.000
94	B	463	VAL	0	0.018	-0.016	37.597	-0.002	-0.002	0.000	0.000	0.000	0.000
95	B	464	ALA	0	-0.031	-0.007	39.284	-0.001	-0.001	0.000	0.000	0.000	0.000
96	B	465	PHE	0	0.012	0.009	33.547	-0.001	-0.001	0.000	0.000	0.000	0.000
97	B	466	LEU	0	-0.021	-0.009	33.302	-0.002	-0.002	0.000	0.000	0.000	0.000
98	B	467	ASN	0	-0.007	-0.015	36.934	-0.006	-0.006	0.000	0.000	0.000	0.000
99	B	468	GLU	-1	-0.953	-0.978	39.605	-0.022	-0.022	0.000	0.000	0.000	0.000
100	B	469	LEU	0	-0.074	-0.018	33.239	0.000	0.000	0.000	0.000	0.000	0.000
101	B	470	PRO	0	0.013	0.011	34.951	-0.001	-0.001	0.000	0.000	0.000	0.000
102	B	471	LYS	1	1.010	1.010	35.995	0.036	0.036	0.000	0.000	0.000	0.000
103	B	472	THR	0	-0.074	-0.064	32.575	0.000	0.000	0.000	0.000	0.000	0.000
104	B	473	GLN	0	0.031	0.012	32.874	0.004	0.004	0.000	0.000	0.000	0.000
105	B	474	HIS	1	0.798	0.912	27.737	0.096	0.096	0.000	0.000	0.000	0.000
106	B	475	ASP	-1	-0.850	-0.888	26.338	-0.164	-0.164	0.000	0.000	0.000	0.000
107	B	476	VAL	0	0.048	0.001	26.235	-0.015	-0.015	0.000	0.000	0.000	0.000
108	B	477	ASN	0	-0.006	-0.008	25.975	-0.009	-0.009	0.000	0.000	0.000	0.000
109	B	478	SER	0	-0.059	-0.039	23.041	-0.024	-0.024	0.000	0.000	0.000	0.000
110	B	479	PHE	0	-0.083	-0.029	21.744	-0.010	-0.010	0.000	0.000	0.000	0.000
111	B	480	VAL	0	-0.030	-0.011	15.717	-0.021	-0.021	0.000	0.000	0.000	0.000
112	B	481	VAL	0	-0.047	-0.042	19.153	0.025	0.025	0.000	0.000	0.000	0.000
113	B	482	ASP	-1	-0.878	-0.922	15.547	-0.396	-0.396	0.000	0.000	0.000	0.000
114	B	483	ILE	0	-0.038	-0.018	18.155	0.038	0.038	0.000	0.000	0.000	0.000
115	B	484	SER	0	-0.017	-0.013	17.756	-0.012	-0.012	0.000	0.000	0.000	0.000
116	B	485	ALA	0	-0.013	-0.004	18.879	0.014	0.014	0.000	0.000	0.000	0.000
117	B	486	GLN	0	-0.015	-0.027	21.907	0.003	0.003	0.000	0.000	0.000	0.000
118	B	487	THR	0	0.017	0.023	24.902	0.003	0.003	0.000	0.000	0.000	0.000
119	B	488	SER	0	0.028	0.015	28.017	-0.005	-0.005	0.000	0.000	0.000	0.000
120	B	489	THR	0	-0.016	-0.026	31.236	-0.002	-0.002	0.000	0.000	0.000	0.000
121	B	490	LEU	0	0.027	0.028	25.428	0.002	0.002	0.000	0.000	0.000	0.000
122	B	491	LEU	0	0.025	0.013	25.343	-0.007	-0.007	0.000	0.000	0.000	0.000
123	B	492	CYS	0	-0.035	-0.008	22.402	0.004	0.004	0.000	0.000	0.000	0.000
124	B	493	PHE	0	0.009	-0.008	21.497	-0.017	-0.017	0.000	0.000	0.000	0.000
125	B	494	SER	0	0.016	0.014	18.804	0.020	0.020	0.000	0.000	0.000	0.000
126	B	495	VAL	0	-0.028	-0.014	20.368	-0.027	-0.027	0.000	0.000	0.000	0.000
127	B	496	ASN	0	0.004	0.009	17.157	0.041	0.041	0.000	0.000	0.000	0.000
128	B	497	GLY	0	0.029	0.012	20.259	-0.018	-0.018	0.000	0.000	0.000	0.000
129	B	498	VAL	0	0.009	0.002	22.455	0.011	0.011	0.000	0.000	0.000	0.000
130	B	499	PHE	0	-0.044	-0.027	25.096	-0.001	-0.001	0.000	0.000	0.000	0.000
131	B	500	LYS	1	0.989	1.017	28.811	0.084	0.084	0.000	0.000	0.000	0.000
132	B	501	GLU	-1	-0.763	-0.858	31.816	-0.050	-0.050	0.000	0.000	0.000	0.000
133	B	502	VAL	0	-0.020	-0.030	34.523	0.000	0.000	0.000	0.000	0.000	0.000
134	B	503	ASP	-1	-0.875	-0.950	37.693	-0.044	-0.044	0.000	0.000	0.000	0.000
135	B	504	GLY	0	0.069	0.043	38.799	0.000	0.000	0.000	0.000	0.000	0.000
136	B	505	LYS	1	0.912	0.932	40.025	0.022	0.022	0.000	0.000	0.000	0.000
137	B	506	SER	0	-0.008	0.001	34.770	0.002	0.002	0.000	0.000	0.000	0.000
138	B	507	ARG	1	0.935	0.984	35.490	0.049	0.049	0.000	0.000	0.000	0.000
139	B	508	ASP	-1	-0.907	-0.952	35.282	-0.062	-0.062	0.000	0.000	0.000	0.000
140	B	509	SER	0	-0.022	-0.006	30.965	-0.003	-0.003	0.000	0.000	0.000	0.000
141	B	510	LEU	0	-0.034	-0.014	25.772	-0.002	-0.002	0.000	0.000	0.000	0.000
142	B	511	ARG	1	0.746	0.856	27.035	0.058	0.058	0.000	0.000	0.000	0.000
143	B	512	ALA	0	0.026	0.002	21.658	-0.011	-0.011	0.000	0.000	0.000	0.000
144	B	513	PHE	0	-0.057	-0.030	22.819	0.017	0.017	0.000	0.000	0.000	0.000
145	B	514	THR	0	0.019	0.004	18.757	-0.015	-0.015	0.000	0.000	0.000	0.000
146	B	515	ARG	1	0.817	0.896	21.543	0.090	0.090	0.000	0.000	0.000	0.000
147	B	516	THR	0	0.006	0.007	22.104	-0.020	-0.020	0.000	0.000	0.000	0.000
148	B	517	PHE	0	0.035	0.020	23.963	0.012	0.012	0.000	0.000	0.000	0.000
149	B	518	ILE	0	0.021	0.001	25.553	-0.007	-0.007	0.000	0.000	0.000	0.000
150	B	519	ALA	0	-0.054	-0.034	27.741	0.006	0.006	0.000	0.000	0.000	0.000
151	B	520	VAL	0	0.014	0.014	30.342	0.000	0.000	0.000	0.000	0.000	0.000
152	B	521	PRO	0	-0.005	-0.011	32.997	-0.003	-0.003	0.000	0.000	0.000	0.000
153	B	522	ALA	0	-0.005	0.028	34.898	0.005	0.005	0.000	0.000	0.000	0.000
154	B	523	SER	0	-0.003	-0.015	37.684	-0.003	-0.003	0.000	0.000	0.000	0.000
155	B	524	ASN	0	0.027	0.014	39.237	0.003	0.003	0.000	0.000	0.000	0.000
156	B	525	SER	0	-0.022	-0.016	36.101	-0.004	-0.004	0.000	0.000	0.000	0.000
157	B	526	GLY	0	0.005	0.018	35.481	-0.007	-0.007	0.000	0.000	0.000	0.000
158	B	527	LEU	0	-0.046	-0.042	29.951	-0.001	-0.001	0.000	0.000	0.000	0.000
159	B	528	CYS	0	0.010	0.025	34.092	0.003	0.003	0.000	0.000	0.000	0.000
160	B	529	ILE	0	0.002	0.008	30.807	0.000	0.000	0.000	0.000	0.000	0.000
161	B	530	VAL	0	0.024	0.003	31.559	0.005	0.005	0.000	0.000	0.000	0.000
162	B	531	ASN	0	-0.037	-0.026	29.103	0.006	0.006	0.000	0.000	0.000	0.000
163	B	532	ASP	-1	-0.743	-0.856	28.553	-0.069	-0.069	0.000	0.000	0.000	0.000
164	B	533	GLU	-1	-0.907	-0.949	24.980	-0.022	-0.022	0.000	0.000	0.000	0.000
165	B	534	LEU	0	0.024	0.022	25.480	-0.012	-0.012	0.000	0.000	0.000	0.000
166	B	535	PHE	0	0.060	0.025	20.743	0.010	0.010	0.000	0.000	0.000	0.000
167	B	536	VAL	0	0.029	0.012	24.329	-0.015	-0.015	0.000	0.000	0.000	0.000
168	B	537	ARG	1	0.790	0.871	18.412	0.143	0.143	0.000	0.000	0.000	0.000
169	B	538	ASN	0	0.001	0.008	24.906	-0.009	-0.009	0.000	0.000	0.000	0.000
170	B	539	ALA	0	0.008	0.011	22.831	-0.001	-0.001	0.000	0.000	0.000	0.000
171	B	540	SER	0	-0.004	-0.023	19.077	0.009	0.009	0.000	0.000	0.000	0.000
172	B	541	SER	0	0.041	-0.001	22.130	-0.009	-0.009	0.000	0.000	0.000	0.000
173	B	542	GLU	-1	-0.890	-0.941	17.977	-0.126	-0.126	0.000	0.000	0.000	0.000
174	B	543	GLU	-1	-0.797	-0.873	19.007	-0.179	-0.179	0.000	0.000	0.000	0.000
175	B	544	ILE	0	-0.020	-0.012	21.314	-0.004	-0.004	0.000	0.000	0.000	0.000
176	B	545	GLN	0	0.003	0.010	23.314	-0.005	-0.005	0.000	0.000	0.000	0.000
177	B	546	ARG	1	0.932	0.958	17.033	0.300	0.300	0.000	0.000	0.000	0.000
178	B	547	ALA	0	-0.036	-0.019	23.339	0.000	0.000	0.000	0.000	0.000	0.000
179	B	548	PHE	0	-0.019	-0.018	25.407	0.006	0.006	0.000	0.000	0.000	0.000
180	B	549	ALA	0	-0.013	0.021	26.117	0.009	0.009	0.000	0.000	0.000	0.000
181	B	550	MET	0	-0.019	-0.015	28.114	-0.004	-0.004	0.000	0.000	0.000	0.000
182	B	551	PRO	0	-0.028	-0.009	27.907	0.009	0.009	0.000	0.000	0.000	0.000
183	B	552	ALA	0	0.026	0.016	31.187	-0.003	-0.003	0.000	0.000	0.000	0.000
184	B	553	PRO	0	0.001	0.001	31.063	-0.006	-0.006	0.000	0.000	0.000	0.000
185	B	554	THR	0	0.016	0.002	29.264	0.009	0.009	0.000	0.000	0.000	0.000
186	B	555	PRO	0	-0.026	-0.005	28.623	-0.015	-0.015	0.000	0.000	0.000	0.000

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