FMO DATABASE

FMODB ID: 98Y42

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2057182.844941
FMO2-HF: Nuclear repulsion	1981048.121543
FMO2-HF: Total energy	-76134.723398
FMO2-MP2: Total energy	-76349.261409

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.
-135.863	-140.379	28.012	-12.126	-11.371	-0.113

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 : 0.841 / q_NPA : 0.905

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	0.000	0.021	2.686	6.091	8.907	0.176	-1.249	-1.743	-0.001
4	B	254	GLN	0	0.070	0.015	4.406	0.033	0.185	-0.001	-0.018	-0.133	0.000
5	B	255	VAL	0	0.038	0.027	3.679	3.205	3.481	0.002	-0.061	-0.218	0.000
6	B	256	VAL	0	0.008	-0.009	6.239	3.465	3.465	0.000	0.000	0.000	0.000
7	B	257	CYS	0	-0.032	0.004	8.483	3.176	3.176	0.000	0.000	0.000	0.000
8	B	258	GLU	-1	-0.956	-0.968	9.775	-19.472	-19.472	0.000	0.000	0.000	0.000
9	B	259	ALA	0	0.004	-0.002	10.075	1.940	1.940	0.000	0.000	0.000	0.000
10	B	260	ALA	0	0.023	0.010	11.858	1.685	1.685	0.000	0.000	0.000	0.000
11	B	261	SER	0	0.018	0.003	14.244	1.894	1.894	0.000	0.000	0.000	0.000
12	B	262	ALA	0	-0.009	-0.006	14.962	1.261	1.261	0.000	0.000	0.000	0.000
13	B	263	GLY	0	0.026	0.011	16.043	0.989	0.989	0.000	0.000	0.000	0.000
14	B	264	LEU	0	0.018	0.017	17.831	1.020	1.020	0.000	0.000	0.000	0.000
15	B	265	LEU	0	-0.012	-0.015	19.325	0.984	0.984	0.000	0.000	0.000	0.000
16	B	266	LYS	1	0.806	0.898	16.980	16.356	16.356	0.000	0.000	0.000	0.000
17	B	267	THR	0	0.034	0.001	21.404	0.629	0.629	0.000	0.000	0.000	0.000
18	B	268	LEU	0	0.019	-0.009	23.816	0.581	0.581	0.000	0.000	0.000	0.000
19	B	269	ARG	1	0.906	0.970	22.459	12.268	12.268	0.000	0.000	0.000	0.000
20	B	270	PHE	0	-0.006	-0.008	26.343	0.443	0.443	0.000	0.000	0.000	0.000
21	B	271	VAL	0	0.014	0.001	28.062	0.371	0.371	0.000	0.000	0.000	0.000
22	B	272	LYS	1	0.824	0.923	29.788	9.878	9.878	0.000	0.000	0.000	0.000
23	B	273	TYR	0	-0.012	-0.014	29.613	0.200	0.200	0.000	0.000	0.000	0.000
24	B	274	LEU	0	0.021	0.033	31.838	0.283	0.283	0.000	0.000	0.000	0.000
25	B	275	PRO	0	0.029	0.007	34.660	0.096	0.096	0.000	0.000	0.000	0.000
26	B	276	CYS	0	-0.061	-0.025	37.654	0.054	0.054	0.000	0.000	0.000	0.000
27	B	277	PHE	0	0.063	0.043	33.335	0.065	0.065	0.000	0.000	0.000	0.000
28	B	278	GLN	0	-0.023	-0.025	35.458	0.280	0.280	0.000	0.000	0.000	0.000
29	B	279	ILE	0	-0.041	-0.006	37.591	0.132	0.132	0.000	0.000	0.000	0.000
30	B	280	LEU	0	-0.029	-0.004	37.874	0.195	0.195	0.000	0.000	0.000	0.000
31	B	281	PRO	0	0.034	0.018	40.370	-0.078	-0.078	0.000	0.000	0.000	0.000
32	B	282	LEU	0	0.052	0.022	35.732	-0.158	-0.158	0.000	0.000	0.000	0.000
33	B	283	ASP	-1	-0.785	-0.892	37.468	-7.903	-7.903	0.000	0.000	0.000	0.000
34	B	284	GLN	0	0.028	0.018	37.962	-0.186	-0.186	0.000	0.000	0.000	0.000
35	B	285	GLN	0	-0.028	-0.022	34.997	-0.439	-0.439	0.000	0.000	0.000	0.000
36	B	286	LEU	0	0.013	0.003	32.289	-0.345	-0.345	0.000	0.000	0.000	0.000
37	B	287	VAL	0	-0.003	0.004	33.181	-0.326	-0.326	0.000	0.000	0.000	0.000
38	B	288	LEU	0	0.009	0.018	33.608	-0.261	-0.261	0.000	0.000	0.000	0.000
39	B	289	VAL	0	0.014	0.005	28.409	-0.377	-0.377	0.000	0.000	0.000	0.000
40	B	290	ARG	1	0.830	0.892	28.834	9.542	9.542	0.000	0.000	0.000	0.000
41	B	291	SER	0	-0.022	0.002	28.780	-0.289	-0.289	0.000	0.000	0.000	0.000
42	B	292	CYS	0	-0.054	-0.027	28.516	-0.310	-0.310	0.000	0.000	0.000	0.000
43	B	293	TRP	0	0.006	-0.001	20.466	-0.686	-0.686	0.000	0.000	0.000	0.000
44	B	294	ALA	0	0.045	0.037	22.490	-0.471	-0.471	0.000	0.000	0.000	0.000
45	B	295	PRO	0	0.013	-0.003	22.350	-0.633	-0.633	0.000	0.000	0.000	0.000
46	B	296	LEU	0	0.003	-0.004	23.869	-0.233	-0.233	0.000	0.000	0.000	0.000
47	B	297	LEU	0	-0.007	0.011	17.576	-0.198	-0.198	0.000	0.000	0.000	0.000
48	B	298	MET	0	-0.021	-0.008	17.039	-1.023	-1.023	0.000	0.000	0.000	0.000
49	B	299	LEU	0	0.007	0.002	19.803	-0.393	-0.393	0.000	0.000	0.000	0.000
50	B	300	GLU	-1	-0.848	-0.919	20.130	-13.011	-13.011	0.000	0.000	0.000	0.000
51	B	301	LEU	0	-0.025	-0.013	14.462	-0.337	-0.337	0.000	0.000	0.000	0.000
52	B	302	ALA	0	-0.015	0.009	16.522	-0.822	-0.822	0.000	0.000	0.000	0.000
53	B	303	GLN	0	-0.012	-0.003	19.005	0.581	0.581	0.000	0.000	0.000	0.000
54	B	304	ASP	-1	-0.867	-0.924	16.142	-15.051	-15.051	0.000	0.000	0.000	0.000
55	B	305	HIS	0	-0.055	-0.017	15.366	-0.194	-0.194	0.000	0.000	0.000	0.000
56	B	306	LEU	0	0.031	0.020	10.067	-1.271	-1.271	0.000	0.000	0.000	0.000
57	B	307	HIS	0	-0.058	-0.040	10.255	-0.163	-0.163	0.000	0.000	0.000	0.000
58	B	308	PHE	0	-0.047	-0.025	7.772	-1.531	-1.531	0.000	0.000	0.000	0.000
59	B	309	GLU	-1	-0.918	-0.949	1.764	-122.588	-124.265	13.380	-6.757	-4.946	-0.087
60	B	310	MET	0	0.034	0.010	4.819	-5.140	-5.140	0.000	0.000	0.000	0.000
61	B	311	MET	0	-0.041	0.009	2.354	-9.437	-15.568	14.456	-4.041	-4.283	-0.025
62	B	312	GLU	-1	-0.876	-0.944	5.388	-30.625	-30.577	-0.001	0.000	-0.048	0.000
63	B	313	ILE	0	-0.070	-0.037	5.873	4.259	4.259	0.000	0.000	0.000	0.000
64	B	353	HIS	0	-0.094	-0.064	17.451	0.100	0.100	0.000	0.000	0.000	0.000
65	B	354	LEU	0	0.048	0.015	10.948	0.025	0.025	0.000	0.000	0.000	0.000
66	B	355	LEU	0	0.036	0.040	12.753	-1.060	-1.060	0.000	0.000	0.000	0.000
67	B	356	PRO	0	-0.001	0.011	14.158	1.423	1.423	0.000	0.000	0.000	0.000
68	B	357	ALA	0	0.015	-0.012	15.209	-0.366	-0.366	0.000	0.000	0.000	0.000
69	B	358	ALA	0	0.026	0.006	15.538	-0.769	-0.769	0.000	0.000	0.000	0.000
70	B	359	ALA	0	0.023	0.015	17.765	0.050	0.050	0.000	0.000	0.000	0.000
71	B	360	VAL	0	0.078	0.033	11.266	0.243	0.243	0.000	0.000	0.000	0.000
72	B	361	GLN	0	0.003	-0.001	14.287	-2.278	-2.278	0.000	0.000	0.000	0.000
73	B	362	ALA	0	0.021	0.028	15.710	0.361	0.361	0.000	0.000	0.000	0.000
74	B	363	ILE	0	0.036	0.017	15.058	0.475	0.475	0.000	0.000	0.000	0.000
75	B	364	LYS	1	0.924	0.979	10.823	26.907	26.907	0.000	0.000	0.000	0.000
76	B	365	SER	0	-0.034	-0.036	15.120	0.613	0.613	0.000	0.000	0.000	0.000
77	B	366	PHE	0	0.007	-0.004	18.497	0.851	0.851	0.000	0.000	0.000	0.000
78	B	367	PHE	0	0.018	0.013	14.022	0.795	0.795	0.000	0.000	0.000	0.000
79	B	368	PHE	0	0.040	0.012	13.295	0.571	0.571	0.000	0.000	0.000	0.000
80	B	369	LYS	1	0.874	0.957	18.647	12.848	12.848	0.000	0.000	0.000	0.000
81	B	370	CYS	0	-0.005	-0.006	21.321	0.843	0.843	0.000	0.000	0.000	0.000
82	B	371	TRP	0	-0.063	-0.042	13.837	0.260	0.260	0.000	0.000	0.000	0.000
83	B	372	SER	0	-0.077	-0.046	21.351	0.619	0.619	0.000	0.000	0.000	0.000
84	B	373	LEU	0	-0.026	-0.013	23.466	0.527	0.527	0.000	0.000	0.000	0.000
85	B	374	ASN	0	-0.054	-0.013	25.029	0.401	0.401	0.000	0.000	0.000	0.000
86	B	375	ILE	0	-0.008	0.013	25.300	0.529	0.529	0.000	0.000	0.000	0.000
87	B	376	ASP	-1	-0.713	-0.834	25.907	-10.390	-10.390	0.000	0.000	0.000	0.000
88	B	377	THR	0	0.036	-0.012	24.687	0.025	0.025	0.000	0.000	0.000	0.000
89	B	378	LYS	1	0.816	0.906	27.171	8.780	8.780	0.000	0.000	0.000	0.000
90	B	379	GLU	-1	-0.794	-0.910	29.692	-10.010	-10.010	0.000	0.000	0.000	0.000
91	B	380	TYR	0	0.069	0.023	22.285	0.014	0.014	0.000	0.000	0.000	0.000
92	B	381	ALA	0	-0.031	-0.005	27.544	-0.073	-0.073	0.000	0.000	0.000	0.000
93	B	382	TYR	0	0.049	0.023	29.598	0.197	0.197	0.000	0.000	0.000	0.000
94	B	383	LEU	0	-0.009	0.013	27.586	0.156	0.156	0.000	0.000	0.000	0.000
95	B	384	LYS	1	0.825	0.885	24.488	12.182	12.182	0.000	0.000	0.000	0.000
96	B	385	GLY	0	0.011	0.006	29.036	0.105	0.105	0.000	0.000	0.000	0.000
97	B	386	THR	0	-0.044	-0.040	32.676	0.319	0.319	0.000	0.000	0.000	0.000
98	B	387	VAL	0	-0.052	-0.015	28.254	0.125	0.125	0.000	0.000	0.000	0.000
99	B	388	LEU	0	-0.016	-0.015	30.685	0.088	0.088	0.000	0.000	0.000	0.000
100	B	389	PHE	0	-0.037	-0.035	32.261	0.203	0.203	0.000	0.000	0.000	0.000
101	B	390	ASN	0	-0.010	-0.021	34.453	0.164	0.164	0.000	0.000	0.000	0.000
102	B	391	PRO	0	0.010	-0.012	36.399	0.003	0.003	0.000	0.000	0.000	0.000
103	B	392	ASP	-1	-0.881	-0.926	37.403	-8.327	-8.327	0.000	0.000	0.000	0.000
104	B	393	LEU	0	-0.016	-0.001	33.267	-0.039	-0.039	0.000	0.000	0.000	0.000
105	B	394	PRO	0	0.010	-0.010	35.939	0.242	0.242	0.000	0.000	0.000	0.000
106	B	395	GLY	0	0.028	0.018	37.474	-0.180	-0.180	0.000	0.000	0.000	0.000
107	B	396	LEU	0	-0.049	-0.015	38.142	0.134	0.134	0.000	0.000	0.000	0.000
108	B	397	GLN	0	-0.040	-0.023	41.103	0.305	0.305	0.000	0.000	0.000	0.000
109	B	398	CYS	0	-0.098	-0.055	41.780	0.137	0.137	0.000	0.000	0.000	0.000
110	B	399	VAL	0	0.053	0.028	42.798	0.004	0.004	0.000	0.000	0.000	0.000
111	B	400	LYS	1	0.999	0.990	43.650	6.335	6.335	0.000	0.000	0.000	0.000
112	B	401	TYR	0	-0.091	-0.046	40.877	0.127	0.127	0.000	0.000	0.000	0.000
113	B	402	ILE	0	0.036	0.018	38.627	-0.056	-0.056	0.000	0.000	0.000	0.000
114	B	403	GLU	-1	-0.839	-0.926	40.829	-7.251	-7.251	0.000	0.000	0.000	0.000
115	B	404	GLY	0	0.008	0.008	42.919	-0.028	-0.028	0.000	0.000	0.000	0.000
116	B	405	LEU	0	-0.065	-0.032	38.593	0.040	0.040	0.000	0.000	0.000	0.000
117	B	406	GLN	0	0.053	0.036	37.204	0.050	0.050	0.000	0.000	0.000	0.000
118	B	407	TRP	0	-0.006	-0.002	39.318	-0.112	-0.112	0.000	0.000	0.000	0.000
119	B	408	ARG	1	0.892	0.944	41.615	7.363	7.363	0.000	0.000	0.000	0.000
120	B	409	THR	0	-0.031	-0.017	34.892	-0.067	-0.067	0.000	0.000	0.000	0.000
121	B	410	GLN	0	0.015	-0.006	35.552	-0.042	-0.042	0.000	0.000	0.000	0.000
122	B	411	GLN	0	-0.012	0.009	38.899	0.138	0.138	0.000	0.000	0.000	0.000
123	B	412	ILE	0	-0.016	-0.016	37.279	0.066	0.066	0.000	0.000	0.000	0.000
124	B	413	LEU	0	0.015	0.017	33.774	-0.091	-0.091	0.000	0.000	0.000	0.000
125	B	414	THR	0	-0.014	-0.014	37.185	-0.075	-0.075	0.000	0.000	0.000	0.000
126	B	415	GLU	-1	-0.817	-0.873	40.159	-7.193	-7.193	0.000	0.000	0.000	0.000
127	B	416	HIS	0	-0.026	-0.019	32.992	0.316	0.316	0.000	0.000	0.000	0.000
128	B	417	ILE	0	0.026	0.010	35.288	-0.003	-0.003	0.000	0.000	0.000	0.000
129	B	418	ARG	1	0.760	0.837	37.735	7.283	7.283	0.000	0.000	0.000	0.000
130	B	419	MET	0	-0.054	-0.010	39.668	0.268	0.268	0.000	0.000	0.000	0.000
131	B	420	MET	0	-0.037	-0.005	33.114	0.117	0.117	0.000	0.000	0.000	0.000
132	B	421	GLN	0	-0.010	-0.007	34.313	0.025	0.025	0.000	0.000	0.000	0.000
133	B	422	ARG	1	0.948	0.968	38.834	7.447	7.447	0.000	0.000	0.000	0.000
134	B	423	GLU	-1	-0.850	-0.931	39.963	-8.139	-8.139	0.000	0.000	0.000	0.000
135	B	424	TYR	0	0.000	0.000	38.479	0.183	0.183	0.000	0.000	0.000	0.000
136	B	425	GLN	0	-0.022	-0.012	38.820	-0.267	-0.267	0.000	0.000	0.000	0.000
137	B	426	ILE	0	0.029	0.025	35.361	-0.183	-0.183	0.000	0.000	0.000	0.000
138	B	427	ARG	1	0.820	0.890	29.802	10.192	10.192	0.000	0.000	0.000	0.000
139	B	428	SER	0	0.020	0.015	33.895	-0.380	-0.380	0.000	0.000	0.000	0.000
140	B	429	ALA	0	0.009	0.010	34.459	-0.229	-0.229	0.000	0.000	0.000	0.000
141	B	430	GLU	-1	-0.860	-0.938	30.670	-10.501	-10.501	0.000	0.000	0.000	0.000
142	B	431	LEU	0	0.003	0.004	29.445	-0.473	-0.473	0.000	0.000	0.000	0.000
143	B	432	ASN	0	-0.011	-0.021	29.886	-0.395	-0.395	0.000	0.000	0.000	0.000
144	B	433	SER	0	-0.030	0.004	28.581	-0.293	-0.293	0.000	0.000	0.000	0.000
145	B	434	ALA	0	0.014	0.004	25.609	-0.396	-0.396	0.000	0.000	0.000	0.000
146	B	435	LEU	0	0.010	-0.003	26.213	-0.398	-0.398	0.000	0.000	0.000	0.000
147	B	436	PHE	0	-0.073	-0.039	28.601	-0.040	-0.040	0.000	0.000	0.000	0.000
148	B	437	LEU	0	-0.005	-0.004	22.054	-0.063	-0.063	0.000	0.000	0.000	0.000
149	B	438	LEU	0	-0.018	0.002	23.114	-0.390	-0.390	0.000	0.000	0.000	0.000
150	B	439	ARG	1	0.941	0.974	24.819	10.235	10.235	0.000	0.000	0.000	0.000
151	B	440	PHE	0	-0.049	-0.019	24.331	0.198	0.198	0.000	0.000	0.000	0.000
152	B	441	ILE	0	0.002	0.006	19.554	-0.495	-0.495	0.000	0.000	0.000	0.000
153	B	442	ASN	0	-0.043	-0.026	21.328	-0.158	-0.158	0.000	0.000	0.000	0.000
154	B	443	SER	0	0.043	0.029	22.409	0.230	0.230	0.000	0.000	0.000	0.000
155	B	444	ASP	-1	-0.857	-0.924	21.487	-13.566	-13.566	0.000	0.000	0.000	0.000
156	B	445	VAL	0	0.010	-0.002	16.685	-0.631	-0.631	0.000	0.000	0.000	0.000
157	B	446	VAL	0	0.001	0.013	16.687	-1.198	-1.198	0.000	0.000	0.000	0.000
158	B	447	THR	0	-0.042	-0.040	16.716	-0.625	-0.625	0.000	0.000	0.000	0.000
159	B	448	GLU	-1	-0.796	-0.903	16.475	-16.811	-16.811	0.000	0.000	0.000	0.000
160	B	449	LEU	0	-0.049	-0.016	10.322	-0.843	-0.843	0.000	0.000	0.000	0.000
161	B	450	PHE	0	-0.003	-0.016	11.186	-1.684	-1.684	0.000	0.000	0.000	0.000
162	B	451	PHE	0	0.006	-0.002	13.452	0.258	0.258	0.000	0.000	0.000	0.000
163	B	452	ARG	1	0.842	0.935	15.123	15.591	15.591	0.000	0.000	0.000	0.000
164	B	453	PRO	0	-0.016	-0.018	10.864	0.784	0.784	0.000	0.000	0.000	0.000
165	B	454	ILE	0	-0.045	-0.016	12.339	0.125	0.125	0.000	0.000	0.000	0.000
166	B	455	ILE	0	-0.026	-0.019	15.340	0.874	0.874	0.000	0.000	0.000	0.000
167	B	456	GLY	0	0.032	0.027	17.589	0.873	0.873	0.000	0.000	0.000	0.000
168	B	457	ALA	0	-0.018	-0.020	19.062	-0.073	-0.073	0.000	0.000	0.000	0.000
169	B	458	VAL	0	-0.014	0.006	22.295	0.567	0.567	0.000	0.000	0.000	0.000
170	B	459	SER	0	0.015	-0.023	23.200	-0.621	-0.621	0.000	0.000	0.000	0.000
171	B	460	MET	0	0.011	0.003	21.558	-0.039	-0.039	0.000	0.000	0.000	0.000
172	B	461	ASP	-1	-0.829	-0.934	24.406	-11.047	-11.047	0.000	0.000	0.000	0.000
173	B	462	ASP	-1	-0.845	-0.891	28.005	-9.869	-9.869	0.000	0.000	0.000	0.000
174	B	463	MET	0	0.025	0.017	22.291	0.305	0.305	0.000	0.000	0.000	0.000
175	B	464	MET	0	-0.040	-0.013	25.381	-0.034	-0.034	0.000	0.000	0.000	0.000
176	B	465	LEU	0	0.015	0.014	28.012	0.231	0.231	0.000	0.000	0.000	0.000
177	B	466	GLU	-1	-0.842	-0.922	28.326	-9.499	-9.499	0.000	0.000	0.000	0.000
178	B	467	MET	0	-0.107	-0.043	22.017	0.041	0.041	0.000	0.000	0.000	0.000
179	B	468	LEU	0	0.011	0.006	27.702	0.021	0.021	0.000	0.000	0.000	0.000
180	B	469	CYS	0	-0.059	-0.005	31.126	0.381	0.381	0.000	0.000	0.000	0.000
181	B	470	ALA	0	0.047	0.016	28.428	0.168	0.168	0.000	0.000	0.000	0.000
182	B	471	LYS	1	0.828	0.907	25.176	11.162	11.162	0.000	0.000	0.000	0.000
183	B	472	LEU	0	0.021	0.028	28.622	0.264	0.264	0.000	0.000	0.000	0.000

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