FMO DATABASE

FMODB ID: JQV39

Calculation Name: 2FXT-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2FXT

Chain ID: A

ChEMBL ID:

UniProt ID: Q01852

Base Structure: X-ray

Registration Date: 2023-09-23

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	192
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2121746.48744
FMO2-HF: Nuclear repulsion	2045155.916268
FMO2-HF: Total energy	-76590.571172
FMO2-MP2: Total energy	-76816.372553

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(A:234:SER)

Summations of interaction energy for fragment #1(A:234:SER)

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.
-13.192	-7.979	0.91	-1.906	-4.217	0.008

Interaction energy analysis for fragmet #1(A:234:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.071 / q_NPA : 0.036

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	A	236	GLN	0	-0.001	-0.023	2.665	-5.964	-2.802	0.877	-1.113	-2.926	0.006
4	A	237	SER	0	0.019	0.006	3.097	-2.993	-1.386	0.032	-0.667	-0.972	0.002
5	A	238	LEU	0	-0.046	-0.017	4.030	-1.112	-0.668	0.001	-0.126	-0.319	0.000
6	A	239	LYS	1	0.975	0.981	6.646	-2.047	-2.047	0.000	0.000	0.000	0.000
7	A	240	ASN	0	0.044	0.025	7.392	0.305	0.305	0.000	0.000	0.000	0.000
8	A	241	LYS	1	1.061	1.034	7.055	-1.750	-1.750	0.000	0.000	0.000	0.000
9	A	242	LEU	0	0.034	0.018	10.773	-0.137	-0.137	0.000	0.000	0.000	0.000
10	A	243	TRP	0	-0.095	-0.065	12.159	-0.165	-0.165	0.000	0.000	0.000	0.000
11	A	244	ASP	-1	-0.954	-0.976	12.469	0.658	0.658	0.000	0.000	0.000	0.000
12	A	245	GLU	-1	-0.910	-0.954	14.345	0.439	0.439	0.000	0.000	0.000	0.000
13	A	246	SER	0	-0.113	-0.038	16.207	-0.059	-0.059	0.000	0.000	0.000	0.000
14	A	247	GLU	-1	-0.874	-0.970	19.138	0.266	0.266	0.000	0.000	0.000	0.000
15	A	248	ASN	0	-0.002	0.000	18.591	-0.059	-0.059	0.000	0.000	0.000	0.000
16	A	249	PRO	0	0.049	0.002	20.533	0.022	0.022	0.000	0.000	0.000	0.000
17	A	250	LEU	0	0.039	0.009	19.494	0.005	0.005	0.000	0.000	0.000	0.000
18	A	251	ILE	0	-0.028	-0.015	15.896	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	252	VAL	0	-0.002	0.042	18.841	0.037	0.037	0.000	0.000	0.000	0.000
20	A	253	VAL	0	-0.006	-0.002	20.985	0.001	0.001	0.000	0.000	0.000	0.000
21	A	254	MET	0	-0.048	-0.031	18.758	-0.006	-0.006	0.000	0.000	0.000	0.000
22	A	255	ARG	1	0.944	0.978	16.945	-0.484	-0.484	0.000	0.000	0.000	0.000
23	A	256	LYS	1	0.814	0.902	20.065	-0.207	-0.207	0.000	0.000	0.000	0.000
24	A	257	ILE	0	-0.047	0.000	23.196	-0.015	-0.015	0.000	0.000	0.000	0.000
25	A	258	THR	0	-0.057	-0.017	19.094	-0.010	-0.010	0.000	0.000	0.000	0.000
26	A	259	ASN	0	-0.079	-0.041	17.816	0.055	0.055	0.000	0.000	0.000	0.000
27	A	260	LYS	1	0.946	0.992	21.352	-0.282	-0.282	0.000	0.000	0.000	0.000
28	A	261	VAL	0	0.035	0.010	24.437	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	262	GLY	0	0.033	0.010	25.766	0.005	0.005	0.000	0.000	0.000	0.000
30	A	263	GLY	0	-0.013	0.001	23.568	-0.017	-0.017	0.000	0.000	0.000	0.000
31	A	264	PHE	0	0.012	-0.009	21.514	0.020	0.020	0.000	0.000	0.000	0.000
32	A	265	PHE	0	0.002	-0.013	20.782	-0.014	-0.014	0.000	0.000	0.000	0.000
33	A	266	ALA	0	0.029	0.006	21.935	0.006	0.006	0.000	0.000	0.000	0.000
34	A	267	GLU	-1	-0.955	-0.964	20.216	0.075	0.075	0.000	0.000	0.000	0.000
35	A	268	THR	0	-0.054	-0.018	22.552	-0.018	-0.018	0.000	0.000	0.000	0.000
36	A	269	GLU	-1	-0.814	-0.902	24.120	0.008	0.008	0.000	0.000	0.000	0.000
37	A	270	SER	0	-0.020	-0.001	24.999	-0.005	-0.005	0.000	0.000	0.000	0.000
38	A	271	SER	0	0.041	0.005	27.171	0.002	0.002	0.000	0.000	0.000	0.000
39	A	272	ARG	1	0.963	1.000	29.624	-0.044	-0.044	0.000	0.000	0.000	0.000
40	A	273	VAL	0	-0.025	0.002	27.799	0.000	0.000	0.000	0.000	0.000	0.000
41	A	274	TYR	0	-0.012	-0.013	28.747	0.002	0.002	0.000	0.000	0.000	0.000
42	A	275	SER	0	-0.081	-0.066	33.058	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	276	GLN	0	0.046	0.024	33.643	0.002	0.002	0.000	0.000	0.000	0.000
44	A	277	PHE	0	0.014	-0.009	31.852	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	278	LYS	1	0.830	0.916	36.829	-0.039	-0.039	0.000	0.000	0.000	0.000
46	A	279	LEU	0	-0.057	-0.028	39.001	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	280	MET	0	-0.029	0.023	37.154	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	281	ASP	-1	-0.776	-0.901	41.093	0.044	0.044	0.000	0.000	0.000	0.000
49	A	282	PRO	0	0.021	0.009	41.529	0.000	0.000	0.000	0.000	0.000	0.000
50	A	283	THR	0	-0.035	-0.005	42.392	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	284	PHE	0	-0.016	0.019	34.373	0.000	0.000	0.000	0.000	0.000	0.000
52	A	285	SER	0	-0.003	-0.032	37.328	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	286	ASN	0	0.084	0.026	31.079	0.007	0.007	0.000	0.000	0.000	0.000
54	A	287	GLU	-1	-0.953	-0.962	34.679	0.040	0.040	0.000	0.000	0.000	0.000
55	A	288	SER	0	0.019	0.003	36.983	0.003	0.003	0.000	0.000	0.000	0.000
56	A	289	PHE	0	-0.008	0.000	33.555	0.001	0.001	0.000	0.000	0.000	0.000
57	A	290	THR	0	0.075	0.021	33.027	0.005	0.005	0.000	0.000	0.000	0.000
58	A	291	ARG	1	0.864	0.953	35.176	-0.037	-0.037	0.000	0.000	0.000	0.000
59	A	292	HIS	0	0.103	0.050	38.530	0.001	0.001	0.000	0.000	0.000	0.000
60	A	293	LEU	0	-0.033	0.000	32.676	0.004	0.004	0.000	0.000	0.000	0.000
61	A	294	ARG	1	0.973	0.972	35.569	-0.053	-0.053	0.000	0.000	0.000	0.000
62	A	295	GLU	-1	-0.965	-1.013	37.163	0.044	0.044	0.000	0.000	0.000	0.000
63	A	296	TYR	0	-0.002	0.002	40.298	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	297	ILE	0	0.049	0.031	37.461	0.003	0.003	0.000	0.000	0.000	0.000
65	A	298	VAL	0	-0.057	-0.032	34.052	0.004	0.004	0.000	0.000	0.000	0.000
66	A	299	PRO	0	-0.041	-0.026	36.634	0.004	0.004	0.000	0.000	0.000	0.000
67	A	300	GLU	-1	-0.852	-0.910	39.222	0.070	0.070	0.000	0.000	0.000	0.000
68	A	301	ILE	0	0.034	-0.004	34.797	0.002	0.002	0.000	0.000	0.000	0.000
69	A	302	LEU	0	-0.029	-0.026	33.666	0.004	0.004	0.000	0.000	0.000	0.000
70	A	303	GLU	-1	-0.976	-0.983	37.638	0.068	0.068	0.000	0.000	0.000	0.000
71	A	304	ALA	0	0.021	0.000	41.004	0.000	0.000	0.000	0.000	0.000	0.000
72	A	305	TYR	0	-0.039	-0.011	32.918	0.006	0.006	0.000	0.000	0.000	0.000
73	A	306	VAL	0	-0.067	0.000	37.606	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	307	LYS	1	0.918	0.944	39.613	-0.077	-0.077	0.000	0.000	0.000	0.000
75	A	308	GLY	0	-0.023	0.015	42.315	0.003	0.003	0.000	0.000	0.000	0.000
76	A	309	ASP	-1	-0.919	-0.963	43.370	0.066	0.066	0.000	0.000	0.000	0.000
77	A	310	VAL	0	0.000	-0.010	43.394	0.001	0.001	0.000	0.000	0.000	0.000
78	A	311	LYS	1	0.941	0.955	44.205	-0.057	-0.057	0.000	0.000	0.000	0.000
79	A	312	VAL	0	0.077	0.060	42.757	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	313	LEU	0	0.076	0.037	38.340	0.001	0.001	0.000	0.000	0.000	0.000
81	A	314	LYS	1	0.850	0.913	40.795	-0.072	-0.072	0.000	0.000	0.000	0.000
82	A	315	LYS	1	0.856	0.951	43.106	-0.066	-0.066	0.000	0.000	0.000	0.000
83	A	316	TRP	0	0.063	0.026	38.431	0.003	0.003	0.000	0.000	0.000	0.000
84	A	317	PHE	0	-0.087	-0.054	34.984	0.007	0.007	0.000	0.000	0.000	0.000
85	A	318	SER	0	0.013	-0.029	35.159	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	319	GLU	-1	-0.881	-0.966	37.434	0.096	0.096	0.000	0.000	0.000	0.000
87	A	320	ALA	0	-0.016	-0.009	32.998	0.001	0.001	0.000	0.000	0.000	0.000
88	A	321	PRO	0	-0.044	0.005	32.867	0.004	0.004	0.000	0.000	0.000	0.000
89	A	322	PHE	0	0.060	0.051	34.258	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	323	ASN	0	-0.019	-0.002	37.468	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	324	VAL	0	0.015	0.004	32.164	0.000	0.000	0.000	0.000	0.000	0.000
92	A	325	TYR	0	0.040	0.026	35.561	0.000	0.000	0.000	0.000	0.000	0.000
93	A	326	ALA	0	-0.034	-0.044	37.096	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	327	ALA	0	-0.014	0.004	36.708	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	328	GLN	0	0.010	-0.023	33.278	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	329	GLN	0	0.012	0.034	38.280	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	330	LYS	1	0.905	0.934	41.524	-0.094	-0.094	0.000	0.000	0.000	0.000
98	A	331	ILE	0	0.062	0.058	37.595	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	332	PHE	0	-0.039	-0.014	37.240	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	333	LYS	1	0.815	0.914	42.337	-0.084	-0.084	0.000	0.000	0.000	0.000
101	A	334	GLU	-1	-0.902	-0.941	43.211	0.092	0.092	0.000	0.000	0.000	0.000
102	A	335	GLN	0	-0.039	-0.009	40.587	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	336	ASP	-1	-0.962	-0.980	45.933	0.066	0.066	0.000	0.000	0.000	0.000
104	A	337	VAL	0	0.003	-0.011	44.120	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	338	TYR	0	-0.087	-0.055	45.133	0.002	0.002	0.000	0.000	0.000	0.000
106	A	339	ALA	0	0.040	0.013	41.314	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	340	ASP	-1	-0.873	-0.910	43.399	0.067	0.067	0.000	0.000	0.000	0.000
108	A	341	GLY	0	0.109	0.017	41.382	0.002	0.002	0.000	0.000	0.000	0.000
109	A	342	ARG	1	0.846	0.906	41.565	-0.067	-0.067	0.000	0.000	0.000	0.000
110	A	343	ILE	0	0.038	0.029	37.293	0.002	0.002	0.000	0.000	0.000	0.000
111	A	344	LEU	0	-0.010	-0.025	38.895	-0.005	-0.005	0.000	0.000	0.000	0.000
112	A	345	ASP	-1	-0.951	-0.972	36.115	0.072	0.072	0.000	0.000	0.000	0.000
113	A	346	ILE	0	-0.056	-0.024	34.854	0.000	0.000	0.000	0.000	0.000	0.000
114	A	347	ARG	1	1.026	1.035	32.055	-0.064	-0.064	0.000	0.000	0.000	0.000
115	A	348	GLY	0	-0.017	-0.011	30.056	0.009	0.009	0.000	0.000	0.000	0.000
116	A	349	VAL	0	-0.025	-0.024	30.403	-0.006	-0.006	0.000	0.000	0.000	0.000
117	A	350	GLU	-1	-0.900	-0.944	27.319	0.084	0.084	0.000	0.000	0.000	0.000
118	A	351	ILE	0	-0.028	-0.008	28.073	0.012	0.012	0.000	0.000	0.000	0.000
119	A	352	VAL	0	0.007	0.007	21.958	-0.006	-0.006	0.000	0.000	0.000	0.000
120	A	353	SER	0	-0.099	-0.057	22.425	0.011	0.011	0.000	0.000	0.000	0.000
121	A	354	ALA	0	0.078	0.038	24.296	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	355	LYS	1	0.926	0.955	19.583	-0.216	-0.216	0.000	0.000	0.000	0.000
123	A	356	LEU	0	0.048	0.048	25.526	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	357	LEU	0	-0.027	-0.015	25.690	0.013	0.013	0.000	0.000	0.000	0.000
125	A	358	ALA	0	0.033	0.012	25.777	-0.010	-0.010	0.000	0.000	0.000	0.000
126	A	359	PRO	0	-0.070	-0.024	27.461	-0.013	-0.013	0.000	0.000	0.000	0.000
127	A	360	GLN	0	0.010	-0.015	30.429	0.002	0.002	0.000	0.000	0.000	0.000
128	A	361	ASP	-1	-0.911	-0.960	30.212	0.086	0.086	0.000	0.000	0.000	0.000
129	A	362	ILE	0	-0.003	0.016	31.088	-0.007	-0.007	0.000	0.000	0.000	0.000
130	A	363	PRO	0	-0.027	-0.021	30.367	0.012	0.012	0.000	0.000	0.000	0.000
131	A	364	VAL	0	0.000	-0.005	27.306	0.000	0.000	0.000	0.000	0.000	0.000
132	A	365	LEU	0	-0.012	-0.008	28.374	0.000	0.000	0.000	0.000	0.000	0.000
133	A	366	VAL	0	-0.052	-0.018	24.304	0.005	0.005	0.000	0.000	0.000	0.000
134	A	367	VAL	0	0.009	0.010	26.513	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	368	GLY	0	0.010	0.005	26.416	0.014	0.014	0.000	0.000	0.000	0.000
136	A	369	CYS	0	-0.077	-0.022	27.473	-0.012	-0.012	0.000	0.000	0.000	0.000
137	A	370	ARG	1	0.956	0.969	23.879	-0.127	-0.127	0.000	0.000	0.000	0.000
138	A	371	ALA	0	0.045	0.013	30.402	-0.009	-0.009	0.000	0.000	0.000	0.000
139	A	372	GLN	0	-0.017	0.003	33.827	0.002	0.002	0.000	0.000	0.000	0.000
140	A	373	GLU	-1	-0.748	-0.831	34.574	0.107	0.107	0.000	0.000	0.000	0.000
141	A	374	ILE	0	0.004	0.015	37.319	0.002	0.002	0.000	0.000	0.000	0.000
142	A	375	ASN	0	-0.014	-0.024	36.739	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	376	LEU	0	0.014	0.000	39.275	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	377	TYR	0	0.023	0.009	36.958	0.003	0.003	0.000	0.000	0.000	0.000
145	A	378	ARG	1	0.957	0.981	43.904	-0.065	-0.065	0.000	0.000	0.000	0.000
146	A	379	LYS	1	0.935	0.991	47.520	-0.069	-0.069	0.000	0.000	0.000	0.000
147	A	380	LYS	1	0.950	0.974	49.661	-0.059	-0.059	0.000	0.000	0.000	0.000
148	A	381	LYS	1	0.897	0.945	52.000	-0.053	-0.053	0.000	0.000	0.000	0.000
149	A	382	THR	0	0.028	0.006	54.888	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	383	GLY	0	-0.027	0.004	52.970	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	384	GLU	-1	-0.876	-0.948	51.234	0.055	0.055	0.000	0.000	0.000	0.000
152	A	385	ILE	0	-0.020	0.004	46.773	0.001	0.001	0.000	0.000	0.000	0.000
153	A	386	ALA	0	-0.010	-0.024	45.558	0.003	0.003	0.000	0.000	0.000	0.000
154	A	387	ALA	0	-0.077	-0.025	43.058	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	388	GLY	0	0.010	0.004	43.178	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	389	ASP	-1	-0.890	-0.953	44.222	0.060	0.060	0.000	0.000	0.000	0.000
157	A	390	GLU	-1	-0.965	-0.980	40.526	0.073	0.073	0.000	0.000	0.000	0.000
158	A	391	ALA	0	-0.025	0.004	40.283	0.005	0.005	0.000	0.000	0.000	0.000
159	A	392	ASN	0	0.003	-0.008	35.940	-0.006	-0.006	0.000	0.000	0.000	0.000
160	A	393	ILE	0	-0.021	-0.019	37.763	0.003	0.003	0.000	0.000	0.000	0.000
161	A	394	LEU	0	-0.038	-0.013	32.143	0.002	0.002	0.000	0.000	0.000	0.000
162	A	395	MET	0	0.035	0.006	29.123	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	396	SER	0	-0.004	0.011	29.673	0.010	0.010	0.000	0.000	0.000	0.000
164	A	397	SER	0	0.009	-0.001	25.925	-0.010	-0.010	0.000	0.000	0.000	0.000
165	A	398	TYR	0	-0.018	-0.034	27.389	0.015	0.015	0.000	0.000	0.000	0.000
166	A	399	ALA	0	-0.026	-0.001	24.934	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	400	MET	0	0.010	0.025	26.882	0.003	0.003	0.000	0.000	0.000	0.000
168	A	401	VAL	0	-0.009	-0.010	26.388	0.003	0.003	0.000	0.000	0.000	0.000
169	A	402	PHE	0	0.007	-0.003	29.124	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	403	THR	0	0.010	-0.004	31.460	0.003	0.003	0.000	0.000	0.000	0.000
171	A	404	ARG	1	0.866	0.935	33.992	-0.062	-0.062	0.000	0.000	0.000	0.000
172	A	405	ASP	-1	-0.819	-0.907	37.466	0.074	0.074	0.000	0.000	0.000	0.000
173	A	406	PRO	0	-0.038	-0.053	39.764	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	407	GLU	-1	-0.987	-0.964	42.589	0.057	0.057	0.000	0.000	0.000	0.000
175	A	408	GLN	0	-0.051	-0.036	43.204	0.003	0.003	0.000	0.000	0.000	0.000
176	A	409	ILE	0	0.005	0.004	42.918	0.004	0.004	0.000	0.000	0.000	0.000
177	A	410	ASP	-1	-0.937	-0.968	45.718	0.043	0.043	0.000	0.000	0.000	0.000
178	A	411	ASP	-1	-0.863	-0.948	46.427	0.059	0.059	0.000	0.000	0.000	0.000
179	A	412	ASP	-1	-0.912	-0.945	48.214	0.044	0.044	0.000	0.000	0.000	0.000
180	A	413	GLU	-1	-0.976	-0.999	46.320	0.064	0.064	0.000	0.000	0.000	0.000
181	A	414	THR	0	-0.126	-0.043	41.324	0.002	0.002	0.000	0.000	0.000	0.000
182	A	415	GLU	-1	-0.924	-0.969	42.676	0.053	0.053	0.000	0.000	0.000	0.000
183	A	416	GLY	0	0.050	0.018	41.651	0.000	0.000	0.000	0.000	0.000	0.000
184	A	417	TRP	0	-0.086	-0.040	34.809	0.008	0.008	0.000	0.000	0.000	0.000
185	A	418	LYS	1	0.958	0.991	36.824	-0.080	-0.080	0.000	0.000	0.000	0.000
186	A	419	ILE	0	0.005	0.003	32.550	0.005	0.005	0.000	0.000	0.000	0.000
187	A	420	LEU	0	0.019	0.036	30.382	0.002	0.002	0.000	0.000	0.000	0.000
188	A	421	GLU	-1	-0.955	-1.025	28.597	0.195	0.195	0.000	0.000	0.000	0.000
189	A	422	PHE	0	0.036	0.024	29.342	0.007	0.007	0.000	0.000	0.000	0.000
190	A	423	VAL	0	-0.036	-0.014	25.182	0.005	0.005	0.000	0.000	0.000	0.000
191	A	424	ARG	1	0.851	0.907	28.160	-0.135	-0.135	0.000	0.000	0.000	0.000
192	A	425	GLY	0	0.006	0.013	26.164	0.008	0.008	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:234:SER)