FMO DATABASE

FMODB ID: LNLZ9

Calculation Name: 3F5C-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3F5C

Chain ID: B

ChEMBL ID:

UniProt ID: Q61066

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	183
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2052117.536893
FMO2-HF: Nuclear repulsion	1975983.894642
FMO2-HF: Total energy	-76133.642251
FMO2-MP2: Total energy	-76348.257399

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:251:LYS)

Summations of interaction energy for fragment #1(B:251:LYS)

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.
-54.506	-50.916	0.215	-1.565	-2.241	-0.002

Interaction energy analysis for fragmet #1(B:251:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.950 / q_NPA : 0.965

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	253	PRO	0	0.012	0.020	2.724	2.950	5.884	0.210	-1.446	-1.699	-0.002
4	B	254	GLN	0	0.055	0.016	4.016	-0.395	-0.147	0.000	-0.035	-0.213	0.000
5	B	255	VAL	0	0.057	0.022	4.866	2.480	2.480	0.000	0.000	0.000	0.000
6	B	256	VAL	0	0.035	0.021	6.108	3.122	3.122	0.000	0.000	0.000	0.000
7	B	257	CYS	0	-0.023	0.001	8.467	2.807	2.807	0.000	0.000	0.000	0.000
8	B	258	GLU	-1	-0.951	-0.966	10.033	-18.755	-18.755	0.000	0.000	0.000	0.000
9	B	259	ALA	0	0.010	-0.004	10.767	1.729	1.729	0.000	0.000	0.000	0.000
10	B	260	ALA	0	-0.020	-0.009	12.419	1.351	1.351	0.000	0.000	0.000	0.000
11	B	261	SER	0	0.002	-0.015	14.187	1.660	1.660	0.000	0.000	0.000	0.000
12	B	262	ALA	0	-0.032	-0.017	15.503	1.120	1.120	0.000	0.000	0.000	0.000
13	B	263	GLY	0	0.017	0.006	16.538	0.884	0.884	0.000	0.000	0.000	0.000
14	B	264	LEU	0	0.048	0.027	18.337	0.862	0.862	0.000	0.000	0.000	0.000
15	B	265	LEU	0	-0.020	-0.013	20.101	0.887	0.887	0.000	0.000	0.000	0.000
16	B	266	LYS	1	0.834	0.915	17.738	15.271	15.271	0.000	0.000	0.000	0.000
17	B	267	THR	0	0.032	0.013	21.973	0.483	0.483	0.000	0.000	0.000	0.000
18	B	268	LEU	0	0.018	-0.004	24.443	0.523	0.523	0.000	0.000	0.000	0.000
19	B	269	ARG	1	0.913	0.968	23.309	11.616	11.616	0.000	0.000	0.000	0.000
20	B	270	PHE	0	-0.008	0.001	27.084	0.385	0.385	0.000	0.000	0.000	0.000
21	B	271	VAL	0	0.023	0.005	28.622	0.331	0.331	0.000	0.000	0.000	0.000
22	B	272	LYS	1	0.826	0.937	30.479	9.581	9.581	0.000	0.000	0.000	0.000
23	B	273	TYR	0	-0.017	-0.027	30.392	0.158	0.158	0.000	0.000	0.000	0.000
24	B	274	LEU	0	0.002	0.022	32.654	0.276	0.276	0.000	0.000	0.000	0.000
25	B	275	PRO	0	0.037	0.023	35.632	0.096	0.096	0.000	0.000	0.000	0.000
26	B	276	CYS	0	-0.046	-0.030	38.443	0.036	0.036	0.000	0.000	0.000	0.000
27	B	277	PHE	0	0.060	0.044	33.538	0.065	0.065	0.000	0.000	0.000	0.000
28	B	278	GLN	0	-0.020	-0.009	36.397	0.234	0.234	0.000	0.000	0.000	0.000
29	B	279	ILE	0	-0.054	-0.019	38.392	0.122	0.122	0.000	0.000	0.000	0.000
30	B	280	LEU	0	-0.046	-0.014	38.519	0.181	0.181	0.000	0.000	0.000	0.000
31	B	281	PRO	0	0.041	0.024	40.526	-0.082	-0.082	0.000	0.000	0.000	0.000
32	B	282	LEU	0	0.046	0.022	35.232	-0.141	-0.141	0.000	0.000	0.000	0.000
33	B	283	ASP	-1	-0.810	-0.908	37.304	-7.420	-7.420	0.000	0.000	0.000	0.000
34	B	284	GLN	0	0.041	0.015	37.736	-0.169	-0.169	0.000	0.000	0.000	0.000
35	B	285	GLN	0	-0.026	-0.026	35.181	-0.382	-0.382	0.000	0.000	0.000	0.000
36	B	286	LEU	0	-0.016	-0.015	31.831	-0.292	-0.292	0.000	0.000	0.000	0.000
37	B	287	VAL	0	0.013	0.010	32.710	-0.292	-0.292	0.000	0.000	0.000	0.000
38	B	288	LEU	0	0.016	0.018	32.894	-0.252	-0.252	0.000	0.000	0.000	0.000
39	B	289	VAL	0	0.041	0.014	28.340	-0.311	-0.311	0.000	0.000	0.000	0.000
40	B	290	ARG	1	0.831	0.902	28.575	8.906	8.906	0.000	0.000	0.000	0.000
41	B	291	SER	0	-0.009	0.010	29.018	-0.117	-0.117	0.000	0.000	0.000	0.000
42	B	292	CYS	0	-0.039	-0.020	27.770	-0.317	-0.317	0.000	0.000	0.000	0.000
43	B	293	TRP	0	0.007	0.004	20.309	-0.598	-0.598	0.000	0.000	0.000	0.000
44	B	294	ALA	0	0.045	0.034	22.612	-0.478	-0.478	0.000	0.000	0.000	0.000
45	B	295	PRO	0	-0.013	-0.011	22.522	-0.449	-0.449	0.000	0.000	0.000	0.000
46	B	296	LEU	0	-0.005	-0.008	23.769	-0.286	-0.286	0.000	0.000	0.000	0.000
47	B	297	LEU	0	0.013	0.013	18.293	-0.198	-0.198	0.000	0.000	0.000	0.000
48	B	298	MET	0	-0.042	-0.010	17.305	-0.805	-0.805	0.000	0.000	0.000	0.000
49	B	299	LEU	0	-0.007	-0.008	20.089	-0.275	-0.275	0.000	0.000	0.000	0.000
50	B	300	GLU	-1	-0.877	-0.931	20.408	-12.211	-12.211	0.000	0.000	0.000	0.000
51	B	301	LEU	0	-0.008	-0.002	14.759	-0.318	-0.318	0.000	0.000	0.000	0.000
52	B	302	ALA	0	0.004	0.015	16.631	-0.603	-0.603	0.000	0.000	0.000	0.000
53	B	303	GLN	0	0.015	0.026	18.670	0.420	0.420	0.000	0.000	0.000	0.000
54	B	304	ASP	-1	-0.902	-0.942	16.516	-14.092	-14.092	0.000	0.000	0.000	0.000
55	B	305	HIS	0	-0.053	-0.024	15.632	-0.240	-0.240	0.000	0.000	0.000	0.000
56	B	306	LEU	0	0.007	0.011	10.169	-1.077	-1.077	0.000	0.000	0.000	0.000
57	B	307	HIS	0	-0.045	-0.028	9.743	0.651	0.651	0.000	0.000	0.000	0.000
58	B	308	PHE	0	-0.022	-0.017	7.463	-1.802	-1.802	0.000	0.000	0.000	0.000
59	B	309	GLU	-1	-1.000	-1.010	5.309	-42.216	-42.216	0.000	0.000	0.000	0.000
60	B	310	MET	0	-0.030	0.001	5.725	-3.973	-3.973	0.000	0.000	0.000	0.000
61	B	311	MET	0	-0.047	-0.002	3.769	-0.170	0.238	0.005	-0.084	-0.329	0.000
62	B	312	GLU	-1	-0.868	-0.954	7.692	-26.550	-26.550	0.000	0.000	0.000	0.000
63	B	313	ILE	0	-0.053	-0.022	6.384	2.424	2.424	0.000	0.000	0.000	0.000
64	B	353	HIS	0	-0.086	-0.056	17.359	0.272	0.272	0.000	0.000	0.000	0.000
65	B	354	LEU	0	0.009	-0.009	11.062	0.044	0.044	0.000	0.000	0.000	0.000
66	B	355	LEU	0	0.083	0.053	12.901	-1.014	-1.014	0.000	0.000	0.000	0.000
67	B	356	PRO	0	-0.049	0.010	15.290	1.080	1.080	0.000	0.000	0.000	0.000
68	B	357	ALA	0	0.044	-0.005	16.748	-0.721	-0.721	0.000	0.000	0.000	0.000
69	B	358	ALA	0	0.014	0.009	17.814	-0.543	-0.543	0.000	0.000	0.000	0.000
70	B	359	ALA	0	0.032	0.013	18.988	0.098	0.098	0.000	0.000	0.000	0.000
71	B	360	VAL	0	0.077	0.032	12.728	0.348	0.348	0.000	0.000	0.000	0.000
72	B	361	GLN	0	-0.018	-0.021	15.487	-1.553	-1.553	0.000	0.000	0.000	0.000
73	B	362	ALA	0	0.010	0.008	17.682	0.038	0.038	0.000	0.000	0.000	0.000
74	B	363	ILE	0	0.040	0.023	15.523	0.412	0.412	0.000	0.000	0.000	0.000
75	B	364	LYS	1	0.953	0.997	12.541	20.861	20.861	0.000	0.000	0.000	0.000
76	B	365	SER	0	-0.012	-0.022	16.554	0.426	0.426	0.000	0.000	0.000	0.000
77	B	366	PHE	0	0.016	0.007	20.160	0.506	0.506	0.000	0.000	0.000	0.000
78	B	367	PHE	0	0.037	0.018	13.991	0.478	0.478	0.000	0.000	0.000	0.000
79	B	368	PHE	0	0.023	0.004	14.778	0.387	0.387	0.000	0.000	0.000	0.000
80	B	369	LYS	1	0.902	0.965	19.723	11.403	11.403	0.000	0.000	0.000	0.000
81	B	370	CYS	0	-0.011	-0.006	21.404	0.652	0.652	0.000	0.000	0.000	0.000
82	B	371	TRP	0	-0.046	-0.030	14.014	0.356	0.356	0.000	0.000	0.000	0.000
83	B	372	SER	0	-0.096	-0.046	21.596	0.467	0.467	0.000	0.000	0.000	0.000
84	B	373	LEU	0	-0.021	-0.014	24.066	0.456	0.456	0.000	0.000	0.000	0.000
85	B	374	ASN	0	-0.083	-0.033	25.030	0.201	0.201	0.000	0.000	0.000	0.000
86	B	375	ILE	0	-0.007	0.008	25.094	0.384	0.384	0.000	0.000	0.000	0.000
87	B	376	ASP	-1	-0.769	-0.870	25.703	-9.725	-9.725	0.000	0.000	0.000	0.000
88	B	377	THR	0	0.034	-0.013	25.472	0.076	0.076	0.000	0.000	0.000	0.000
89	B	378	LYS	1	0.833	0.914	27.663	8.304	8.304	0.000	0.000	0.000	0.000
90	B	379	GLU	-1	-0.801	-0.908	29.668	-9.342	-9.342	0.000	0.000	0.000	0.000
91	B	380	TYR	0	0.068	0.029	21.962	0.024	0.024	0.000	0.000	0.000	0.000
92	B	381	ALA	0	-0.026	-0.004	27.633	-0.004	-0.004	0.000	0.000	0.000	0.000
93	B	382	TYR	0	0.038	0.016	29.820	0.184	0.184	0.000	0.000	0.000	0.000
94	B	383	LEU	0	-0.014	0.004	27.529	0.142	0.142	0.000	0.000	0.000	0.000
95	B	384	LYS	1	0.834	0.886	24.547	11.408	11.408	0.000	0.000	0.000	0.000
96	B	385	GLY	0	-0.001	0.004	29.092	0.108	0.108	0.000	0.000	0.000	0.000
97	B	386	THR	0	-0.045	-0.045	32.423	0.291	0.291	0.000	0.000	0.000	0.000
98	B	387	VAL	0	-0.052	-0.016	28.151	0.114	0.114	0.000	0.000	0.000	0.000
99	B	388	LEU	0	-0.026	-0.012	31.273	0.082	0.082	0.000	0.000	0.000	0.000
100	B	389	PHE	0	-0.014	-0.031	32.489	0.166	0.166	0.000	0.000	0.000	0.000
101	B	390	ASN	0	-0.002	-0.016	34.584	0.065	0.065	0.000	0.000	0.000	0.000
102	B	391	PRO	0	-0.008	-0.022	36.500	-0.021	-0.021	0.000	0.000	0.000	0.000
103	B	392	ASP	-1	-0.883	-0.925	37.636	-7.707	-7.707	0.000	0.000	0.000	0.000
104	B	393	LEU	0	-0.039	-0.012	32.977	-0.024	-0.024	0.000	0.000	0.000	0.000
105	B	394	PRO	0	0.036	0.010	35.702	0.220	0.220	0.000	0.000	0.000	0.000
106	B	395	GLY	0	0.004	0.001	37.412	-0.151	-0.151	0.000	0.000	0.000	0.000
107	B	396	LEU	0	-0.041	-0.008	37.878	0.103	0.103	0.000	0.000	0.000	0.000
108	B	397	GLN	0	-0.023	-0.018	40.844	0.271	0.271	0.000	0.000	0.000	0.000
109	B	398	CYS	0	-0.110	-0.055	41.705	0.134	0.134	0.000	0.000	0.000	0.000
110	B	399	VAL	0	0.087	0.038	43.025	-0.034	-0.034	0.000	0.000	0.000	0.000
111	B	400	LYS	1	0.995	0.989	43.976	5.994	5.994	0.000	0.000	0.000	0.000
112	B	401	TYR	0	-0.088	-0.048	41.410	0.074	0.074	0.000	0.000	0.000	0.000
113	B	402	ILE	0	0.056	0.018	38.523	-0.049	-0.049	0.000	0.000	0.000	0.000
114	B	403	GLU	-1	-0.871	-0.926	41.376	-6.760	-6.760	0.000	0.000	0.000	0.000
115	B	404	GLY	0	0.011	0.008	42.968	-0.060	-0.060	0.000	0.000	0.000	0.000
116	B	405	LEU	0	-0.049	-0.016	39.317	0.006	0.006	0.000	0.000	0.000	0.000
117	B	406	GLN	0	0.081	0.053	37.797	-0.027	-0.027	0.000	0.000	0.000	0.000
118	B	407	TRP	0	-0.033	-0.012	39.580	-0.073	-0.073	0.000	0.000	0.000	0.000
119	B	408	ARG	1	0.935	0.949	41.919	6.982	6.982	0.000	0.000	0.000	0.000
120	B	409	THR	0	-0.047	-0.025	35.322	-0.090	-0.090	0.000	0.000	0.000	0.000
121	B	410	GLN	0	0.022	-0.001	35.901	-0.045	-0.045	0.000	0.000	0.000	0.000
122	B	411	GLN	0	-0.042	0.003	39.244	0.136	0.136	0.000	0.000	0.000	0.000
123	B	412	ILE	0	-0.013	-0.021	37.577	0.050	0.050	0.000	0.000	0.000	0.000
124	B	413	LEU	0	0.012	0.018	34.128	-0.096	-0.096	0.000	0.000	0.000	0.000
125	B	414	THR	0	-0.004	-0.019	37.613	-0.099	-0.099	0.000	0.000	0.000	0.000
126	B	415	GLU	-1	-0.828	-0.872	40.261	-6.806	-6.806	0.000	0.000	0.000	0.000
127	B	416	HIS	0	0.018	0.012	33.287	0.268	0.268	0.000	0.000	0.000	0.000
128	B	417	ILE	0	0.003	-0.009	35.530	-0.032	-0.032	0.000	0.000	0.000	0.000
129	B	418	ARG	1	0.806	0.875	37.953	6.868	6.868	0.000	0.000	0.000	0.000
130	B	419	MET	0	-0.095	-0.043	39.832	0.177	0.177	0.000	0.000	0.000	0.000
131	B	420	MET	0	-0.048	0.007	33.657	0.112	0.112	0.000	0.000	0.000	0.000
132	B	421	GLN	0	0.009	0.003	34.463	0.062	0.062	0.000	0.000	0.000	0.000
133	B	422	ARG	1	0.962	0.966	38.606	6.908	6.908	0.000	0.000	0.000	0.000
134	B	423	GLU	-1	-0.893	-0.954	39.653	-7.579	-7.579	0.000	0.000	0.000	0.000
135	B	424	TYR	0	-0.004	-0.009	38.661	0.182	0.182	0.000	0.000	0.000	0.000
136	B	425	GLN	0	0.017	0.010	40.377	-0.103	-0.103	0.000	0.000	0.000	0.000
137	B	426	ILE	0	0.011	0.013	36.302	-0.127	-0.127	0.000	0.000	0.000	0.000
138	B	427	ARG	1	0.870	0.909	29.565	9.399	9.399	0.000	0.000	0.000	0.000
139	B	428	SER	0	0.016	0.017	34.218	-0.308	-0.308	0.000	0.000	0.000	0.000
140	B	429	ALA	0	0.012	0.006	34.897	-0.190	-0.190	0.000	0.000	0.000	0.000
141	B	430	GLU	-1	-0.885	-0.955	31.365	-9.590	-9.590	0.000	0.000	0.000	0.000
142	B	431	LEU	0	0.002	0.004	29.844	-0.382	-0.382	0.000	0.000	0.000	0.000
143	B	432	ASN	0	-0.004	-0.013	30.404	-0.341	-0.341	0.000	0.000	0.000	0.000
144	B	433	SER	0	-0.052	-0.006	30.081	-0.266	-0.266	0.000	0.000	0.000	0.000
145	B	434	ALA	0	0.035	0.009	25.860	-0.242	-0.242	0.000	0.000	0.000	0.000
146	B	435	LEU	0	0.025	0.010	26.781	-0.297	-0.297	0.000	0.000	0.000	0.000
147	B	436	PHE	0	-0.051	-0.032	28.692	-0.091	-0.091	0.000	0.000	0.000	0.000
148	B	437	LEU	0	-0.026	-0.010	23.634	-0.065	-0.065	0.000	0.000	0.000	0.000
149	B	438	LEU	0	-0.010	0.007	23.191	-0.430	-0.430	0.000	0.000	0.000	0.000
150	B	439	ARG	1	0.904	0.960	25.288	9.236	9.236	0.000	0.000	0.000	0.000
151	B	440	PHE	0	-0.045	-0.024	25.571	0.223	0.223	0.000	0.000	0.000	0.000
152	B	441	ILE	0	-0.004	0.002	20.093	-0.436	-0.436	0.000	0.000	0.000	0.000
153	B	442	ASN	0	-0.029	-0.027	22.015	-0.181	-0.181	0.000	0.000	0.000	0.000
154	B	443	SER	0	0.009	0.007	22.458	0.183	0.183	0.000	0.000	0.000	0.000
155	B	444	ASP	-1	-0.845	-0.904	21.963	-11.756	-11.756	0.000	0.000	0.000	0.000
156	B	445	VAL	0	-0.003	-0.012	17.486	-0.523	-0.523	0.000	0.000	0.000	0.000
157	B	446	VAL	0	0.012	0.012	17.037	-0.855	-0.855	0.000	0.000	0.000	0.000
158	B	447	THR	0	0.022	0.001	16.398	-0.895	-0.895	0.000	0.000	0.000	0.000
159	B	448	GLU	-1	-0.817	-0.923	16.183	-15.317	-15.317	0.000	0.000	0.000	0.000
160	B	449	LEU	0	-0.040	-0.016	11.263	-0.776	-0.776	0.000	0.000	0.000	0.000
161	B	450	PHE	0	-0.026	-0.027	11.357	-1.235	-1.235	0.000	0.000	0.000	0.000
162	B	451	PHE	0	0.026	0.004	12.773	-0.280	-0.280	0.000	0.000	0.000	0.000
163	B	452	ARG	1	0.847	0.947	15.081	13.916	13.916	0.000	0.000	0.000	0.000
164	B	453	PRO	0	-0.010	-0.006	10.479	0.488	0.488	0.000	0.000	0.000	0.000
165	B	454	ILE	0	-0.037	-0.009	12.054	0.262	0.262	0.000	0.000	0.000	0.000
166	B	455	ILE	0	-0.064	-0.024	14.507	0.659	0.659	0.000	0.000	0.000	0.000
167	B	456	GLY	0	0.051	0.029	16.664	0.724	0.724	0.000	0.000	0.000	0.000
168	B	457	ALA	0	-0.044	-0.025	18.035	0.017	0.017	0.000	0.000	0.000	0.000
169	B	458	VAL	0	0.020	0.006	21.500	0.541	0.541	0.000	0.000	0.000	0.000
170	B	459	SER	0	0.014	-0.012	22.769	-0.460	-0.460	0.000	0.000	0.000	0.000
171	B	460	MET	0	0.016	0.014	20.824	-0.091	-0.091	0.000	0.000	0.000	0.000
172	B	461	ASP	-1	-0.850	-0.940	23.957	-10.266	-10.266	0.000	0.000	0.000	0.000
173	B	462	ASP	-1	-0.874	-0.919	27.230	-9.437	-9.437	0.000	0.000	0.000	0.000
174	B	463	MET	0	-0.012	0.002	21.611	0.226	0.226	0.000	0.000	0.000	0.000
175	B	464	MET	0	-0.011	-0.007	25.060	0.048	0.048	0.000	0.000	0.000	0.000
176	B	465	LEU	0	0.039	0.024	27.579	0.178	0.178	0.000	0.000	0.000	0.000
177	B	466	GLU	-1	-0.825	-0.910	27.724	-9.199	-9.199	0.000	0.000	0.000	0.000
178	B	467	MET	0	-0.070	-0.013	22.535	0.000	0.000	0.000	0.000	0.000	0.000
179	B	468	LEU	0	-0.034	-0.016	27.975	0.032	0.032	0.000	0.000	0.000	0.000
180	B	469	CYS	0	-0.065	-0.036	31.040	0.380	0.380	0.000	0.000	0.000	0.000
181	B	470	ALA	0	0.011	0.002	28.183	0.086	0.086	0.000	0.000	0.000	0.000
182	B	471	LYS	1	0.843	0.915	25.641	10.635	10.635	0.000	0.000	0.000	0.000
183	B	472	LEU	0	0.022	0.027	29.327	0.230	0.230	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:251:LYS)