FMO DATABASE

FMODB ID: LZ589

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1945513.88198
FMO2-HF: Nuclear repulsion	1872870.875756
FMO2-HF: Total energy	-72643.006224
FMO2-MP2: Total energy	-72855.132625

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.
-0.946	0.073	-0.006	-0.456	-0.557	0.003

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 : -0.008 / 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	0.038	0.020	3.837	-1.691	-0.672	-0.006	-0.456	-0.557	0.003
4	B	373	CYS	0	-0.026	-0.015	6.333	0.473	0.473	0.000	0.000	0.000	0.000
5	B	374	LYS	1	0.967	0.993	7.868	0.244	0.244	0.000	0.000	0.000	0.000
6	B	375	GLY	0	0.014	0.007	11.397	0.004	0.004	0.000	0.000	0.000	0.000
7	B	376	SER	0	0.032	0.003	14.621	0.006	0.006	0.000	0.000	0.000	0.000
8	B	377	TYR	0	-0.022	0.009	15.169	0.004	0.004	0.000	0.000	0.000	0.000
9	B	378	PHE	0	0.054	-0.011	17.292	0.006	0.006	0.000	0.000	0.000	0.000
10	B	379	GLY	0	0.016	0.028	19.405	0.012	0.012	0.000	0.000	0.000	0.000
11	B	380	THR	0	0.028	0.004	20.433	0.005	0.005	0.000	0.000	0.000	0.000
12	B	381	GLU	-1	-0.859	-0.946	23.783	-0.011	-0.011	0.000	0.000	0.000	0.000
13	B	382	ASN	0	-0.037	-0.014	26.117	-0.004	-0.004	0.000	0.000	0.000	0.000
14	B	383	LEU	0	0.080	0.031	24.279	-0.004	-0.004	0.000	0.000	0.000	0.000
15	B	384	LYS	1	0.932	0.988	23.171	0.058	0.058	0.000	0.000	0.000	0.000
16	B	385	SER	0	-0.034	-0.023	25.596	-0.005	-0.005	0.000	0.000	0.000	0.000
17	B	386	LEU	0	0.012	0.023	29.058	-0.003	-0.003	0.000	0.000	0.000	0.000
18	B	387	VAL	0	0.027	0.003	24.844	-0.003	-0.003	0.000	0.000	0.000	0.000
19	B	388	LEU	0	-0.036	-0.029	24.326	-0.005	-0.005	0.000	0.000	0.000	0.000
20	B	389	HIS	0	0.015	0.019	27.997	-0.005	-0.005	0.000	0.000	0.000	0.000
21	B	390	PHE	0	0.001	-0.010	29.528	-0.001	-0.001	0.000	0.000	0.000	0.000
22	B	391	LEU	0	-0.012	-0.008	25.423	-0.001	-0.001	0.000	0.000	0.000	0.000
23	B	392	GLN	0	-0.008	0.005	29.885	-0.001	-0.001	0.000	0.000	0.000	0.000
24	B	393	GLN	0	0.003	0.002	32.360	0.000	0.000	0.000	0.000	0.000	0.000
25	B	394	TYR	0	0.005	-0.016	31.458	-0.001	-0.001	0.000	0.000	0.000	0.000
26	B	395	TYR	0	-0.012	-0.039	27.872	-0.001	-0.001	0.000	0.000	0.000	0.000
27	B	396	ALA	0	-0.005	0.029	33.133	-0.002	-0.002	0.000	0.000	0.000	0.000
28	B	397	ILE	0	0.010	0.014	36.260	0.000	0.000	0.000	0.000	0.000	0.000
29	B	398	TYR	0	-0.030	0.003	32.571	0.000	0.000	0.000	0.000	0.000	0.000
30	B	399	ASP	-1	-0.754	-0.863	33.169	-0.059	-0.059	0.000	0.000	0.000	0.000
31	B	400	SER	0	-0.035	-0.020	36.521	0.000	0.000	0.000	0.000	0.000	0.000
32	B	401	GLY	0	-0.028	-0.009	40.139	0.000	0.000	0.000	0.000	0.000	0.000
33	B	402	ASP	-1	-0.835	-0.919	41.869	-0.021	-0.021	0.000	0.000	0.000	0.000
34	B	403	ARG	1	0.725	0.836	35.436	0.041	0.041	0.000	0.000	0.000	0.000
35	B	404	GLN	0	0.001	-0.006	39.919	0.003	0.003	0.000	0.000	0.000	0.000
36	B	405	GLY	0	0.006	0.002	41.829	0.002	0.002	0.000	0.000	0.000	0.000
37	B	406	LEU	0	0.000	-0.004	35.348	0.001	0.001	0.000	0.000	0.000	0.000
38	B	407	LEU	0	-0.042	-0.022	38.668	0.002	0.002	0.000	0.000	0.000	0.000
39	B	408	ASP	-1	-0.899	-0.936	40.934	-0.008	-0.008	0.000	0.000	0.000	0.000
40	B	409	ALA	0	-0.061	-0.023	35.372	0.001	0.001	0.000	0.000	0.000	0.000
41	B	410	TYR	0	-0.076	-0.048	32.425	0.001	0.001	0.000	0.000	0.000	0.000
42	B	411	HIS	0	0.098	0.035	36.818	0.000	0.000	0.000	0.000	0.000	0.000
43	B	412	ASP	-1	-0.795	-0.890	38.661	0.000	0.000	0.000	0.000	0.000	0.000
44	B	413	GLY	0	-0.029	-0.007	39.919	-0.001	-0.001	0.000	0.000	0.000	0.000
45	B	414	ALA	0	-0.021	-0.003	35.250	0.002	0.002	0.000	0.000	0.000	0.000
46	B	415	CYS	0	-0.061	-0.025	32.902	0.000	0.000	0.000	0.000	0.000	0.000
47	B	416	CYS	0	-0.013	-0.004	31.904	-0.002	-0.002	0.000	0.000	0.000	0.000
48	B	417	SER	0	-0.018	-0.009	29.369	0.004	0.004	0.000	0.000	0.000	0.000
49	B	418	LEU	0	0.044	0.037	28.775	-0.003	-0.003	0.000	0.000	0.000	0.000
50	B	419	SER	0	-0.041	-0.024	25.656	0.001	0.001	0.000	0.000	0.000	0.000
51	B	420	ILE	0	0.015	0.015	26.151	-0.006	-0.006	0.000	0.000	0.000	0.000
52	B	421	PRO	0	-0.025	-0.016	23.133	0.005	0.005	0.000	0.000	0.000	0.000
53	B	422	PHE	0	0.049	0.007	24.694	0.005	0.005	0.000	0.000	0.000	0.000
54	B	423	ILE	0	-0.015	0.004	22.276	0.003	0.003	0.000	0.000	0.000	0.000
55	B	424	PRO	0	-0.010	0.011	26.264	0.002	0.002	0.000	0.000	0.000	0.000
56	B	425	GLN	0	0.039	-0.023	27.841	-0.008	-0.008	0.000	0.000	0.000	0.000
57	B	426	ASN	0	0.037	0.018	27.356	0.000	0.000	0.000	0.000	0.000	0.000
58	B	427	PRO	0	0.015	0.008	25.013	0.003	0.003	0.000	0.000	0.000	0.000
59	B	428	ALA	0	0.015	0.014	28.072	-0.003	-0.003	0.000	0.000	0.000	0.000
60	B	429	ARG	1	0.883	0.965	27.257	0.088	0.088	0.000	0.000	0.000	0.000
61	B	430	SER	0	0.066	0.036	30.783	0.007	0.007	0.000	0.000	0.000	0.000
62	B	431	SER	0	0.024	0.004	31.476	-0.003	-0.003	0.000	0.000	0.000	0.000
63	B	432	LEU	0	0.018	0.022	27.701	0.000	0.000	0.000	0.000	0.000	0.000
64	B	433	ALA	0	-0.032	-0.018	32.357	0.003	0.003	0.000	0.000	0.000	0.000
65	B	434	GLU	-1	-0.915	-0.959	35.428	-0.037	-0.037	0.000	0.000	0.000	0.000
66	B	435	TYR	0	-0.022	-0.045	31.434	0.002	0.002	0.000	0.000	0.000	0.000
67	B	436	PHE	0	-0.072	-0.037	32.687	0.002	0.002	0.000	0.000	0.000	0.000
68	B	437	LYS	1	0.938	0.967	34.104	0.029	0.029	0.000	0.000	0.000	0.000
69	B	438	ASP	-1	-0.794	-0.879	35.316	-0.021	-0.021	0.000	0.000	0.000	0.000
70	B	439	SER	0	-0.029	0.006	30.236	0.000	0.000	0.000	0.000	0.000	0.000
71	B	440	ARG	1	0.880	0.922	30.500	0.007	0.007	0.000	0.000	0.000	0.000
72	B	441	ASN	0	0.065	0.020	25.667	0.004	0.004	0.000	0.000	0.000	0.000
73	B	442	VAL	0	0.045	0.025	27.465	0.001	0.001	0.000	0.000	0.000	0.000
74	B	443	LYN	0	0.085	0.076	23.977	0.001	0.001	0.000	0.000	0.000	0.000
75	B	444	LYS	1	0.813	0.906	26.566	0.032	0.032	0.000	0.000	0.000	0.000
76	B	445	LEU	0	0.032	0.030	30.336	0.001	0.001	0.000	0.000	0.000	0.000
77	B	446	LYS	1	0.906	0.933	30.136	0.002	0.002	0.000	0.000	0.000	0.000
78	B	447	ASP	-1	-0.728	-0.874	34.865	0.002	0.002	0.000	0.000	0.000	0.000
79	B	448	PRO	0	0.010	-0.002	37.167	-0.001	-0.001	0.000	0.000	0.000	0.000
80	B	449	THR	0	0.027	0.017	38.213	0.001	0.001	0.000	0.000	0.000	0.000
81	B	450	LEU	0	-0.012	-0.015	37.999	-0.001	-0.001	0.000	0.000	0.000	0.000
82	B	451	ARG	1	0.806	0.886	31.537	-0.008	-0.008	0.000	0.000	0.000	0.000
83	B	452	PHE	0	-0.022	-0.001	35.555	-0.001	-0.001	0.000	0.000	0.000	0.000
84	B	453	ARG	1	0.989	0.995	37.884	0.006	0.006	0.000	0.000	0.000	0.000
85	B	454	LEU	0	-0.020	0.001	34.462	-0.001	-0.001	0.000	0.000	0.000	0.000
86	B	455	LEU	0	-0.104	-0.039	32.632	-0.002	-0.002	0.000	0.000	0.000	0.000
87	B	456	LYS	1	0.847	0.926	35.334	0.020	0.020	0.000	0.000	0.000	0.000
88	B	457	HIS	0	0.002	-0.018	36.318	0.000	0.000	0.000	0.000	0.000	0.000
89	B	458	THR	0	0.010	-0.002	38.722	-0.001	-0.001	0.000	0.000	0.000	0.000
90	B	459	ARG	1	0.856	0.904	39.199	0.001	0.001	0.000	0.000	0.000	0.000
91	B	460	LEU	0	0.031	0.036	40.243	-0.002	-0.002	0.000	0.000	0.000	0.000
92	B	461	ASN	0	-0.020	-0.025	40.788	-0.003	-0.003	0.000	0.000	0.000	0.000
93	B	462	VAL	0	-0.058	-0.019	35.509	-0.002	-0.002	0.000	0.000	0.000	0.000
94	B	463	VAL	0	0.020	-0.014	37.650	-0.003	-0.003	0.000	0.000	0.000	0.000
95	B	464	ALA	0	-0.026	-0.005	39.340	-0.002	-0.002	0.000	0.000	0.000	0.000
96	B	465	PHE	0	0.029	0.015	33.646	-0.002	-0.002	0.000	0.000	0.000	0.000
97	B	466	LEU	0	-0.008	-0.007	33.331	-0.003	-0.003	0.000	0.000	0.000	0.000
98	B	467	ASN	0	-0.015	-0.012	36.987	-0.005	-0.005	0.000	0.000	0.000	0.000
99	B	468	GLU	-1	-0.955	-0.971	39.658	-0.023	-0.023	0.000	0.000	0.000	0.000
100	B	469	LEU	0	-0.081	-0.022	33.241	-0.003	-0.003	0.000	0.000	0.000	0.000
101	B	470	PRO	0	0.027	0.021	35.066	0.001	0.001	0.000	0.000	0.000	0.000
102	B	471	LYS	1	0.919	0.963	36.046	0.037	0.037	0.000	0.000	0.000	0.000
103	B	472	THR	0	-0.086	-0.078	32.321	-0.003	-0.003	0.000	0.000	0.000	0.000
104	B	473	GLN	0	0.030	0.009	32.102	0.003	0.003	0.000	0.000	0.000	0.000
105	B	474	HIS	1	0.809	0.907	27.694	0.063	0.063	0.000	0.000	0.000	0.000
106	B	475	ASP	-1	-0.854	-0.890	26.570	-0.108	-0.108	0.000	0.000	0.000	0.000
107	B	476	VAL	0	0.047	0.005	26.298	-0.009	-0.009	0.000	0.000	0.000	0.000
108	B	477	ASN	0	-0.012	-0.007	26.042	0.001	0.001	0.000	0.000	0.000	0.000
109	B	478	SER	0	-0.042	-0.033	23.106	-0.010	-0.010	0.000	0.000	0.000	0.000
110	B	479	PHE	0	-0.080	-0.035	21.807	-0.013	-0.013	0.000	0.000	0.000	0.000
111	B	480	VAL	0	-0.029	-0.005	15.803	-0.006	-0.006	0.000	0.000	0.000	0.000
112	B	481	VAL	0	-0.037	-0.030	19.221	0.009	0.009	0.000	0.000	0.000	0.000
113	B	482	ASP	-1	-0.873	-0.922	15.481	-0.147	-0.147	0.000	0.000	0.000	0.000
114	B	483	ILE	0	-0.033	-0.014	18.224	0.011	0.011	0.000	0.000	0.000	0.000
115	B	484	SER	0	-0.025	-0.016	17.893	0.011	0.011	0.000	0.000	0.000	0.000
116	B	485	ALA	0	-0.007	-0.004	18.889	0.024	0.024	0.000	0.000	0.000	0.000
117	B	486	GLN	0	-0.014	-0.023	21.915	-0.012	-0.012	0.000	0.000	0.000	0.000
118	B	487	THR	0	0.014	0.012	24.908	0.008	0.008	0.000	0.000	0.000	0.000
119	B	488	SER	0	0.029	0.019	28.021	-0.004	-0.004	0.000	0.000	0.000	0.000
120	B	489	THR	0	-0.017	-0.027	31.259	-0.004	-0.004	0.000	0.000	0.000	0.000
121	B	490	LEU	0	0.014	0.018	25.649	-0.004	-0.004	0.000	0.000	0.000	0.000
122	B	491	LEU	0	0.032	0.020	25.050	0.005	0.005	0.000	0.000	0.000	0.000
123	B	492	CYS	0	-0.008	0.005	22.305	-0.007	-0.007	0.000	0.000	0.000	0.000
124	B	493	PHE	0	-0.013	-0.016	21.514	0.003	0.003	0.000	0.000	0.000	0.000
125	B	494	SER	0	0.001	-0.001	18.860	0.005	0.005	0.000	0.000	0.000	0.000
126	B	495	VAL	0	-0.025	-0.012	20.434	-0.010	-0.010	0.000	0.000	0.000	0.000
127	B	496	ASN	0	0.001	0.009	17.191	0.005	0.005	0.000	0.000	0.000	0.000
128	B	497	GLY	0	0.036	0.020	20.320	-0.004	-0.004	0.000	0.000	0.000	0.000
129	B	498	VAL	0	0.005	-0.005	22.513	-0.002	-0.002	0.000	0.000	0.000	0.000
130	B	499	PHE	0	-0.035	-0.020	25.149	0.006	0.006	0.000	0.000	0.000	0.000
131	B	500	LYS	1	0.916	0.970	28.864	0.067	0.067	0.000	0.000	0.000	0.000
132	B	501	GLU	-1	-0.728	-0.812	31.866	-0.059	-0.059	0.000	0.000	0.000	0.000
133	B	502	VAL	0	-0.006	-0.028	34.571	-0.001	-0.001	0.000	0.000	0.000	0.000
134	B	503	ASP	-1	-0.841	-0.918	37.743	-0.040	-0.040	0.000	0.000	0.000	0.000
135	B	504	GLY	0	0.068	0.047	38.844	-0.002	-0.002	0.000	0.000	0.000	0.000
136	B	505	LYS	1	0.926	0.941	39.988	0.037	0.037	0.000	0.000	0.000	0.000
137	B	506	SER	0	-0.005	-0.004	34.864	0.000	0.000	0.000	0.000	0.000	0.000
138	B	507	ARG	1	0.915	0.964	35.530	0.049	0.049	0.000	0.000	0.000	0.000
139	B	508	ASP	-1	-0.851	-0.908	35.247	-0.065	-0.065	0.000	0.000	0.000	0.000
140	B	509	SER	0	0.004	0.015	31.011	-0.006	-0.006	0.000	0.000	0.000	0.000
141	B	510	LEU	0	-0.035	-0.018	26.016	0.002	0.002	0.000	0.000	0.000	0.000
142	B	511	ARG	1	0.723	0.821	27.087	0.068	0.068	0.000	0.000	0.000	0.000
143	B	512	ALA	0	0.025	-0.003	21.707	-0.005	-0.005	0.000	0.000	0.000	0.000
144	B	513	PHE	0	-0.057	-0.030	22.857	0.009	0.009	0.000	0.000	0.000	0.000
145	B	514	THR	0	0.046	0.015	18.458	-0.012	-0.012	0.000	0.000	0.000	0.000
146	B	515	ARG	1	0.770	0.852	21.597	0.048	0.048	0.000	0.000	0.000	0.000
147	B	516	THR	0	0.011	0.014	21.973	-0.004	-0.004	0.000	0.000	0.000	0.000
148	B	517	PHE	0	0.013	0.017	24.020	0.002	0.002	0.000	0.000	0.000	0.000
149	B	518	ILE	0	0.021	-0.004	25.613	0.004	0.004	0.000	0.000	0.000	0.000
150	B	519	ALA	0	-0.045	-0.027	27.755	-0.003	-0.003	0.000	0.000	0.000	0.000
151	B	520	VAL	0	0.019	0.015	30.353	0.006	0.006	0.000	0.000	0.000	0.000
152	B	521	PRO	0	0.003	-0.005	32.770	-0.004	-0.004	0.000	0.000	0.000	0.000
153	B	522	ALA	0	0.003	0.029	34.907	0.000	0.000	0.000	0.000	0.000	0.000
154	B	523	SER	0	-0.013	-0.021	37.695	0.000	0.000	0.000	0.000	0.000	0.000
155	B	524	ASN	0	0.029	0.007	39.514	0.002	0.002	0.000	0.000	0.000	0.000
156	B	525	SER	0	-0.020	-0.001	35.966	-0.001	-0.001	0.000	0.000	0.000	0.000
157	B	526	GLY	0	0.009	0.018	35.496	-0.002	-0.002	0.000	0.000	0.000	0.000
158	B	527	LEU	0	-0.053	-0.042	29.911	0.003	0.003	0.000	0.000	0.000	0.000
159	B	528	CYS	0	-0.002	0.015	34.105	-0.002	-0.002	0.000	0.000	0.000	0.000
160	B	529	ILE	0	0.018	0.015	30.939	0.004	0.004	0.000	0.000	0.000	0.000
161	B	530	VAL	0	0.021	-0.003	31.677	-0.001	-0.001	0.000	0.000	0.000	0.000
162	B	531	ASN	0	-0.032	-0.025	29.277	0.004	0.004	0.000	0.000	0.000	0.000
163	B	532	ASP	-1	-0.704	-0.799	28.619	-0.030	-0.030	0.000	0.000	0.000	0.000
164	B	533	GLU	-1	-0.894	-0.920	24.941	-0.034	-0.034	0.000	0.000	0.000	0.000
165	B	534	LEU	0	0.014	0.016	25.532	-0.007	-0.007	0.000	0.000	0.000	0.000
166	B	535	PHE	0	0.056	0.029	20.591	-0.001	-0.001	0.000	0.000	0.000	0.000
167	B	536	VAL	0	0.014	0.003	24.376	-0.010	-0.010	0.000	0.000	0.000	0.000
168	B	537	ARG	1	0.779	0.833	18.613	0.169	0.169	0.000	0.000	0.000	0.000
169	B	538	ASN	0	-0.002	0.004	24.948	0.003	0.003	0.000	0.000	0.000	0.000
170	B	539	ALA	0	0.009	0.016	22.835	-0.009	-0.009	0.000	0.000	0.000	0.000
171	B	540	SER	0	-0.021	-0.055	19.563	0.008	0.008	0.000	0.000	0.000	0.000
172	B	541	SER	0	0.034	-0.001	22.158	0.002	0.002	0.000	0.000	0.000	0.000
173	B	542	GLU	-1	-0.854	-0.896	18.158	-0.215	-0.215	0.000	0.000	0.000	0.000
174	B	543	GLU	-1	-0.780	-0.844	19.095	-0.196	-0.196	0.000	0.000	0.000	0.000
175	B	544	ILE	0	-0.019	-0.009	21.352	0.007	0.007	0.000	0.000	0.000	0.000
176	B	545	GLN	0	-0.003	0.003	23.446	0.008	0.008	0.000	0.000	0.000	0.000
177	B	546	ARG	1	0.931	0.961	17.629	0.262	0.262	0.000	0.000	0.000	0.000
178	B	547	ALA	0	-0.027	-0.014	23.380	0.007	0.007	0.000	0.000	0.000	0.000
179	B	548	PHE	0	-0.014	-0.020	25.454	0.010	0.010	0.000	0.000	0.000	0.000
180	B	549	ALA	0	-0.007	0.022	26.142	0.008	0.008	0.000	0.000	0.000	0.000
181	B	550	MET	0	-0.021	-0.015	28.154	0.002	0.002	0.000	0.000	0.000	0.000
182	B	551	PRO	0	-0.026	-0.006	27.933	0.007	0.007	0.000	0.000	0.000	0.000
183	B	552	ALA	0	0.021	0.013	31.243	0.002	0.002	0.000	0.000	0.000	0.000
184	B	553	PRO	0	0.010	0.003	31.117	-0.007	-0.007	0.000	0.000	0.000	0.000
185	B	554	THR	0	-0.001	-0.002	29.270	0.005	0.005	0.000	0.000	0.000	0.000
186	B	555	PRO	0	-0.015	-0.003	28.741	-0.008	-0.008	0.000	0.000	0.000	0.000

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