FMO DATABASE

FMODB ID: 6NLLZ

Calculation Name: 3EC3-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3EC3

Chain ID: A

ChEMBL ID:

UniProt ID: P38659

Base Structure: X-ray

Registration Date: 2023-06-21

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	231
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2836604.267003
FMO2-HF: Nuclear repulsion	2745426.150993
FMO2-HF: Total energy	-91178.11601
FMO2-MP2: Total energy	-91447.366501

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:282:SER)

Summations of interaction energy for fragment #1(A:282: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.
0.224	2.072	0.02	-0.593	-1.275	0.002

Interaction energy analysis for fragmet #1(A:282:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.039 / q_NPA : 0.000

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	284	PRO	0	0.005	0.014	3.781	-0.142	0.927	-0.010	-0.331	-0.727	0.001
4	A	285	SER	0	-0.013	0.011	6.054	0.327	0.327	0.000	0.000	0.000	0.000
5	A	286	LYS	1	0.937	0.951	7.627	0.274	0.274	0.000	0.000	0.000	0.000
6	A	287	GLU	-1	-0.918	-0.962	8.735	0.083	0.083	0.000	0.000	0.000	0.000
7	A	288	ILE	0	-0.029	-0.007	11.680	0.000	0.000	0.000	0.000	0.000	0.000
8	A	289	LEU	0	0.020	0.005	14.298	0.010	0.010	0.000	0.000	0.000	0.000
9	A	290	THR	0	0.013	-0.006	17.101	0.002	0.002	0.000	0.000	0.000	0.000
10	A	291	LEU	0	0.041	0.014	20.108	-0.009	-0.009	0.000	0.000	0.000	0.000
11	A	292	LYS	1	0.964	0.972	22.677	0.014	0.014	0.000	0.000	0.000	0.000
12	A	293	GLN	0	-0.016	0.019	16.014	-0.001	-0.001	0.000	0.000	0.000	0.000
13	A	294	VAL	0	0.024	0.007	19.259	-0.007	-0.007	0.000	0.000	0.000	0.000
14	A	295	GLN	0	-0.049	-0.040	20.568	0.000	0.000	0.000	0.000	0.000	0.000
15	A	296	GLU	-1	-0.844	-0.922	18.853	-0.068	-0.068	0.000	0.000	0.000	0.000
16	A	297	PHE	0	-0.004	-0.006	14.602	-0.004	-0.004	0.000	0.000	0.000	0.000
17	A	298	LEU	0	-0.045	-0.016	20.377	0.001	0.001	0.000	0.000	0.000	0.000
18	A	299	LYS	1	0.817	0.899	23.707	0.039	0.039	0.000	0.000	0.000	0.000
19	A	300	ASP	-1	-0.893	-0.950	22.114	-0.047	-0.047	0.000	0.000	0.000	0.000
20	A	301	GLY	0	-0.059	-0.005	20.746	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	302	ASP	-1	-0.887	-0.955	19.974	-0.063	-0.063	0.000	0.000	0.000	0.000
22	A	303	ASH	0	-0.063	-0.067	17.809	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	304	VAL	0	0.017	0.026	18.394	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	305	VAL	0	-0.013	-0.005	17.735	-0.011	-0.011	0.000	0.000	0.000	0.000
25	A	306	ILE	0	0.001	0.002	15.265	0.010	0.010	0.000	0.000	0.000	0.000
26	A	307	LEU	0	-0.019	-0.012	15.314	-0.021	-0.021	0.000	0.000	0.000	0.000
27	A	308	GLY	0	0.027	0.018	15.456	0.011	0.011	0.000	0.000	0.000	0.000
28	A	309	VAL	0	-0.021	-0.012	16.740	0.007	0.007	0.000	0.000	0.000	0.000
29	A	310	PHE	0	0.009	0.011	16.310	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	311	GLN	0	-0.014	-0.033	19.287	0.016	0.016	0.000	0.000	0.000	0.000
31	A	312	GLY	0	0.015	0.000	17.553	0.015	0.015	0.000	0.000	0.000	0.000
32	A	313	VAL	0	0.012	0.007	11.756	-0.024	-0.024	0.000	0.000	0.000	0.000
33	A	314	GLY	0	0.019	0.011	13.590	-0.018	-0.018	0.000	0.000	0.000	0.000
34	A	315	ASP	-1	-0.846	-0.907	16.133	-0.070	-0.070	0.000	0.000	0.000	0.000
35	A	316	PRO	0	0.064	0.015	16.684	-0.023	-0.023	0.000	0.000	0.000	0.000
36	A	317	GLY	0	0.029	0.019	17.345	-0.020	-0.020	0.000	0.000	0.000	0.000
37	A	318	TYR	0	-0.040	-0.031	10.393	-0.050	-0.050	0.000	0.000	0.000	0.000
38	A	319	LEU	0	-0.028	-0.013	12.131	-0.058	-0.058	0.000	0.000	0.000	0.000
39	A	320	GLN	0	-0.001	0.001	12.806	-0.074	-0.074	0.000	0.000	0.000	0.000
40	A	321	TYR	0	-0.053	-0.049	13.009	-0.020	-0.020	0.000	0.000	0.000	0.000
41	A	322	GLN	0	0.009	-0.005	8.137	-0.189	-0.189	0.000	0.000	0.000	0.000
42	A	323	ASP	-1	-0.905	-0.940	9.386	-0.414	-0.414	0.000	0.000	0.000	0.000
43	A	324	ALA	0	0.019	-0.014	11.215	0.016	0.016	0.000	0.000	0.000	0.000
44	A	325	ALA	0	-0.016	-0.006	10.210	0.027	0.027	0.000	0.000	0.000	0.000
45	A	326	ASN	0	-0.007	-0.013	5.976	0.030	0.030	0.000	0.000	0.000	0.000
46	A	327	THR	0	-0.039	-0.014	8.352	0.159	0.159	0.000	0.000	0.000	0.000
47	A	328	LEU	0	0.035	0.032	11.407	0.052	0.052	0.000	0.000	0.000	0.000
48	A	329	ARG	1	0.854	0.928	3.338	0.160	0.939	0.030	-0.262	-0.548	0.001
49	A	330	GLU	-1	-0.939	-0.972	10.289	0.132	0.132	0.000	0.000	0.000	0.000
50	A	331	ASP	-1	-0.872	-0.903	12.350	-0.043	-0.043	0.000	0.000	0.000	0.000
51	A	332	TYR	0	0.030	0.025	13.463	-0.006	-0.006	0.000	0.000	0.000	0.000
52	A	333	LYS	1	0.848	0.929	9.535	0.116	0.116	0.000	0.000	0.000	0.000
53	A	334	PHE	0	0.088	0.040	10.248	0.008	0.008	0.000	0.000	0.000	0.000
54	A	335	HIS	0	0.008	0.012	10.402	-0.053	-0.053	0.000	0.000	0.000	0.000
55	A	336	HIS	0	0.019	0.018	9.240	0.058	0.058	0.000	0.000	0.000	0.000
56	A	337	THR	0	0.024	0.002	13.981	0.025	0.025	0.000	0.000	0.000	0.000
57	A	338	PHE	0	0.067	0.040	13.137	-0.013	-0.013	0.000	0.000	0.000	0.000
58	A	339	SER	0	0.006	0.023	18.676	0.010	0.010	0.000	0.000	0.000	0.000
59	A	340	THR	0	0.060	0.006	21.317	-0.007	-0.007	0.000	0.000	0.000	0.000
60	A	341	GLU	-1	-0.946	-0.965	24.430	-0.012	-0.012	0.000	0.000	0.000	0.000
61	A	342	ILE	0	0.028	0.007	19.702	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	343	ALA	0	0.020	0.019	23.509	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	344	LYS	1	0.914	0.945	24.621	0.009	0.009	0.000	0.000	0.000	0.000
64	A	345	PHE	0	-0.034	-0.012	24.947	0.000	0.000	0.000	0.000	0.000	0.000
65	A	346	LEU	0	-0.034	-0.021	21.764	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	347	LYS	1	0.925	0.965	26.427	0.022	0.022	0.000	0.000	0.000	0.000
67	A	348	VAL	0	0.015	0.023	23.961	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	349	SER	0	-0.021	-0.012	26.952	0.003	0.003	0.000	0.000	0.000	0.000
69	A	350	LEU	0	-0.030	-0.026	22.299	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	351	GLY	0	0.002	-0.008	21.637	0.003	0.003	0.000	0.000	0.000	0.000
71	A	352	LYS	1	0.821	0.900	21.560	0.051	0.051	0.000	0.000	0.000	0.000
72	A	353	LEU	0	-0.013	0.015	17.661	-0.011	-0.011	0.000	0.000	0.000	0.000
73	A	354	VAL	0	0.002	-0.007	19.847	0.012	0.012	0.000	0.000	0.000	0.000
74	A	355	LEU	0	0.026	0.021	19.634	-0.012	-0.012	0.000	0.000	0.000	0.000
75	A	356	MET	0	-0.024	-0.012	20.967	0.012	0.012	0.000	0.000	0.000	0.000
76	A	357	GLN	0	0.051	0.021	22.186	-0.007	-0.007	0.000	0.000	0.000	0.000
77	A	358	PRO	0	0.040	0.028	22.268	0.004	0.004	0.000	0.000	0.000	0.000
78	A	359	GLU	-1	-0.844	-0.917	24.815	-0.033	-0.033	0.000	0.000	0.000	0.000
79	A	360	LYS	1	0.818	0.919	24.993	0.052	0.052	0.000	0.000	0.000	0.000
80	A	361	PHE	0	0.015	-0.002	24.591	0.002	0.002	0.000	0.000	0.000	0.000
81	A	362	GLN	0	-0.021	0.014	26.906	0.004	0.004	0.000	0.000	0.000	0.000
82	A	363	SER	0	0.019	-0.037	30.545	0.003	0.003	0.000	0.000	0.000	0.000
83	A	364	LYS	1	0.831	0.896	34.133	0.022	0.022	0.000	0.000	0.000	0.000
84	A	365	TYR	0	-0.079	-0.074	36.047	0.001	0.001	0.000	0.000	0.000	0.000
85	A	366	GLU	-1	-0.776	-0.826	30.332	-0.040	-0.040	0.000	0.000	0.000	0.000
86	A	367	PRO	0	-0.015	0.006	29.903	0.001	0.001	0.000	0.000	0.000	0.000
87	A	368	ARG	1	0.888	0.927	28.802	0.032	0.032	0.000	0.000	0.000	0.000
88	A	369	MET	0	-0.049	-0.030	25.385	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	370	HIS	0	0.005	0.023	25.126	0.006	0.006	0.000	0.000	0.000	0.000
90	A	371	VAL	0	0.027	0.001	24.338	-0.006	-0.006	0.000	0.000	0.000	0.000
91	A	372	MET	0	-0.046	-0.005	21.597	0.006	0.006	0.000	0.000	0.000	0.000
92	A	373	ASP	-1	-0.810	-0.896	23.576	-0.055	-0.055	0.000	0.000	0.000	0.000
93	A	374	VAL	0	-0.042	-0.025	18.570	-0.006	-0.006	0.000	0.000	0.000	0.000
94	A	375	GLN	0	-0.003	-0.019	21.662	0.006	0.006	0.000	0.000	0.000	0.000
95	A	376	GLY	0	0.021	-0.003	19.992	-0.010	-0.010	0.000	0.000	0.000	0.000
96	A	377	SER	0	0.023	0.004	20.752	-0.006	-0.006	0.000	0.000	0.000	0.000
97	A	378	THR	0	-0.018	0.008	20.895	0.005	0.005	0.000	0.000	0.000	0.000
98	A	379	GLU	-1	-0.828	-0.897	20.051	-0.092	-0.092	0.000	0.000	0.000	0.000
99	A	380	ALA	0	0.032	0.008	15.360	0.002	0.002	0.000	0.000	0.000	0.000
100	A	381	SER	0	-0.041	-0.031	17.431	-0.006	-0.006	0.000	0.000	0.000	0.000
101	A	382	ALA	0	0.097	0.053	19.487	0.005	0.005	0.000	0.000	0.000	0.000
102	A	383	ILE	0	-0.046	-0.024	16.718	0.004	0.004	0.000	0.000	0.000	0.000
103	A	384	LYS	1	0.884	0.934	14.483	0.159	0.159	0.000	0.000	0.000	0.000
104	A	385	ASP	-1	-0.855	-0.930	18.108	-0.069	-0.069	0.000	0.000	0.000	0.000
105	A	386	TYR	0	-0.048	-0.028	21.812	0.008	0.008	0.000	0.000	0.000	0.000
106	A	387	VAL	0	-0.029	-0.027	17.040	0.004	0.004	0.000	0.000	0.000	0.000
107	A	388	VAL	0	0.023	0.016	19.474	0.006	0.006	0.000	0.000	0.000	0.000
108	A	389	LYS	1	0.889	0.957	21.709	0.056	0.056	0.000	0.000	0.000	0.000
109	A	390	HIS	0	-0.063	-0.052	23.907	0.011	0.011	0.000	0.000	0.000	0.000
110	A	391	ALA	0	0.025	0.026	20.642	0.000	0.000	0.000	0.000	0.000	0.000
111	A	392	LEU	0	-0.023	0.004	22.505	0.000	0.000	0.000	0.000	0.000	0.000
112	A	393	PRO	0	-0.032	-0.003	25.276	0.001	0.001	0.000	0.000	0.000	0.000
113	A	394	LEU	0	0.006	-0.004	28.004	0.001	0.001	0.000	0.000	0.000	0.000
114	A	395	VAL	0	-0.015	-0.002	31.403	0.002	0.002	0.000	0.000	0.000	0.000
115	A	396	GLY	0	0.015	0.017	27.893	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	397	HIS	0	0.008	-0.004	27.246	0.001	0.001	0.000	0.000	0.000	0.000
117	A	398	ARG	1	0.777	0.878	26.638	0.023	0.023	0.000	0.000	0.000	0.000
118	A	399	LYS	1	0.864	0.931	22.687	0.052	0.052	0.000	0.000	0.000	0.000
119	A	400	THR	0	0.051	0.001	26.104	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	401	SER	0	-0.063	-0.026	21.720	0.001	0.001	0.000	0.000	0.000	0.000
121	A	402	ASN	0	-0.021	-0.026	21.435	0.002	0.002	0.000	0.000	0.000	0.000
122	A	403	ASP	-1	-0.787	-0.877	22.738	-0.027	-0.027	0.000	0.000	0.000	0.000
123	A	404	ALA	0	0.029	0.024	23.073	0.000	0.000	0.000	0.000	0.000	0.000
124	A	405	LYS	1	0.841	0.893	15.536	0.008	0.008	0.000	0.000	0.000	0.000
125	A	406	ARG	0	-0.018	0.021	17.040	-0.005	-0.005	0.000	0.000	0.000	0.000
126	A	407	TYR	0	0.009	0.010	23.268	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	408	SER	0	0.051	0.017	24.992	0.004	0.004	0.000	0.000	0.000	0.000
128	A	409	LYS	1	0.916	0.973	27.367	0.037	0.037	0.000	0.000	0.000	0.000
129	A	410	ARG	1	0.830	0.923	29.348	0.027	0.027	0.000	0.000	0.000	0.000
130	A	411	PRO	0	0.014	-0.007	33.119	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	412	LEU	0	-0.051	-0.016	30.827	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	413	VAL	0	-0.009	-0.005	34.336	0.002	0.002	0.000	0.000	0.000	0.000
133	A	414	VAL	0	-0.045	-0.024	33.462	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	415	VAL	0	0.007	-0.001	35.710	0.001	0.001	0.000	0.000	0.000	0.000
135	A	416	TYR	0	-0.040	-0.056	35.145	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	417	TYR	0	0.044	0.002	36.149	0.000	0.000	0.000	0.000	0.000	0.000
137	A	418	SER	0	0.072	0.064	36.666	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	419	VAL	0	-0.087	-0.040	31.568	0.000	0.000	0.000	0.000	0.000	0.000
139	A	420	ASP	-1	-0.749	-0.857	32.419	-0.030	-0.030	0.000	0.000	0.000	0.000
140	A	421	PHE	0	-0.035	-0.041	29.283	0.001	0.001	0.000	0.000	0.000	0.000
141	A	422	SER	0	-0.037	-0.035	31.336	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	423	PHE	0	-0.062	-0.062	32.376	0.001	0.001	0.000	0.000	0.000	0.000
143	A	424	ASP	-1	-0.880	-0.946	34.745	-0.020	-0.020	0.000	0.000	0.000	0.000
144	A	425	TYR	0	0.018	0.018	35.961	0.002	0.002	0.000	0.000	0.000	0.000
145	A	426	ARG	1	0.919	0.988	32.295	0.027	0.027	0.000	0.000	0.000	0.000
146	A	427	THR	0	-0.031	-0.027	35.386	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	428	ALA	0	0.052	0.025	38.599	0.000	0.000	0.000	0.000	0.000	0.000
148	A	429	THR	0	0.041	0.032	33.435	0.000	0.000	0.000	0.000	0.000	0.000
149	A	430	GLN	0	-0.003	-0.023	32.148	0.000	0.000	0.000	0.000	0.000	0.000
150	A	431	PHE	0	-0.035	0.001	36.775	0.000	0.000	0.000	0.000	0.000	0.000
151	A	432	TRP	0	0.078	0.032	38.863	0.000	0.000	0.000	0.000	0.000	0.000
152	A	433	ARG	1	0.838	0.922	31.280	0.035	0.035	0.000	0.000	0.000	0.000
153	A	434	ASN	0	-0.093	-0.066	36.811	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	435	LYS	1	0.928	0.994	38.998	0.018	0.018	0.000	0.000	0.000	0.000
155	A	436	VAL	0	0.049	0.030	36.289	0.000	0.000	0.000	0.000	0.000	0.000
156	A	437	LEU	0	-0.037	-0.021	33.744	0.000	0.000	0.000	0.000	0.000	0.000
157	A	438	GLU	-1	-0.779	-0.857	37.611	-0.022	-0.022	0.000	0.000	0.000	0.000
158	A	439	VAL	0	0.014	0.032	40.588	0.001	0.001	0.000	0.000	0.000	0.000
159	A	440	ALA	0	0.027	0.006	35.618	0.000	0.000	0.000	0.000	0.000	0.000
160	A	441	LYS	1	0.749	0.867	37.421	0.021	0.021	0.000	0.000	0.000	0.000
161	A	442	ASP	-1	-0.825	-0.888	38.391	-0.021	-0.021	0.000	0.000	0.000	0.000
162	A	443	PHE	0	-0.078	-0.036	39.362	0.001	0.001	0.000	0.000	0.000	0.000
163	A	444	PRO	0	0.029	0.024	35.824	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	445	GLU	-1	-0.844	-0.910	34.894	-0.026	-0.026	0.000	0.000	0.000	0.000
165	A	446	TYR	0	-0.042	-0.028	35.474	0.001	0.001	0.000	0.000	0.000	0.000
166	A	447	THR	0	0.001	0.011	29.504	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	448	PHE	0	0.050	0.032	32.692	0.002	0.002	0.000	0.000	0.000	0.000
168	A	449	ALA	0	-0.022	-0.013	30.518	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	450	ILE	0	-0.014	0.008	31.917	0.002	0.002	0.000	0.000	0.000	0.000
170	A	451	ALA	0	-0.005	-0.024	31.505	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	452	ASP	-1	-0.783	-0.901	32.154	-0.024	-0.024	0.000	0.000	0.000	0.000
172	A	453	GLU	-1	-0.890	-0.971	33.879	-0.019	-0.019	0.000	0.000	0.000	0.000
173	A	454	GLU	-1	-0.941	-0.962	35.701	-0.019	-0.019	0.000	0.000	0.000	0.000
174	A	455	ASP	-1	-0.865	-0.909	29.567	-0.029	-0.029	0.000	0.000	0.000	0.000
175	A	456	TYR	0	-0.093	-0.070	29.088	0.000	0.000	0.000	0.000	0.000	0.000
176	A	457	ALA	0	0.080	0.052	34.445	0.001	0.001	0.000	0.000	0.000	0.000
177	A	458	THR	0	-0.036	-0.027	35.424	0.001	0.001	0.000	0.000	0.000	0.000
178	A	459	GLU	-1	-0.776	-0.853	34.515	-0.021	-0.021	0.000	0.000	0.000	0.000
179	A	460	VAL	0	0.043	0.014	37.227	0.001	0.001	0.000	0.000	0.000	0.000
180	A	461	LYS	1	0.831	0.902	39.921	0.015	0.015	0.000	0.000	0.000	0.000
181	A	462	ASP	-1	-0.896	-0.944	39.542	-0.014	-0.014	0.000	0.000	0.000	0.000
182	A	463	LEU	0	-0.086	-0.040	38.603	0.000	0.000	0.000	0.000	0.000	0.000
183	A	464	GLY	0	-0.047	-0.026	42.620	0.000	0.000	0.000	0.000	0.000	0.000
184	A	465	LEU	0	0.029	0.019	41.986	0.000	0.000	0.000	0.000	0.000	0.000
185	A	466	SER	0	-0.066	-0.023	43.716	0.000	0.000	0.000	0.000	0.000	0.000
186	A	467	GLU	-1	-0.912	-0.960	44.952	-0.013	-0.013	0.000	0.000	0.000	0.000
187	A	468	SER	0	-0.027	-0.012	46.133	0.000	0.000	0.000	0.000	0.000	0.000
188	A	469	GLY	0	-0.013	-0.008	48.046	0.000	0.000	0.000	0.000	0.000	0.000
189	A	470	GLY	0	-0.016	-0.002	47.651	0.000	0.000	0.000	0.000	0.000	0.000
190	A	471	ASP	-1	-0.918	-0.959	43.976	-0.016	-0.016	0.000	0.000	0.000	0.000
191	A	472	VAL	0	-0.054	-0.035	40.667	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	473	ASN	0	0.018	0.025	41.324	0.001	0.001	0.000	0.000	0.000	0.000
193	A	474	ALA	0	0.007	-0.006	40.122	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	475	ALA	0	0.035	0.023	38.688	0.001	0.001	0.000	0.000	0.000	0.000
195	A	476	ILE	0	-0.047	-0.014	38.323	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	477	LEU	0	-0.006	-0.001	33.303	0.001	0.001	0.000	0.000	0.000	0.000
197	A	478	ASP	-1	-0.767	-0.913	36.450	-0.019	-0.019	0.000	0.000	0.000	0.000
198	A	479	GLU	-1	-0.919	-0.987	34.442	-0.024	-0.024	0.000	0.000	0.000	0.000
199	A	480	SER	0	-0.101	-0.042	35.574	0.000	0.000	0.000	0.000	0.000	0.000
200	A	481	GLY	0	-0.020	0.000	36.361	0.001	0.001	0.000	0.000	0.000	0.000
201	A	482	LYS	1	0.880	0.953	37.281	0.015	0.015	0.000	0.000	0.000	0.000
202	A	483	LYS	1	0.916	0.947	35.053	0.018	0.018	0.000	0.000	0.000	0.000
203	A	484	PHE	0	-0.035	-0.016	40.693	0.001	0.001	0.000	0.000	0.000	0.000
204	A	485	ALA	0	0.080	0.039	42.267	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	486	MET	0	-0.080	-0.040	43.888	0.000	0.000	0.000	0.000	0.000	0.000
206	A	487	GLU	-1	-0.906	-0.963	45.744	-0.012	-0.012	0.000	0.000	0.000	0.000
207	A	488	PRO	0	-0.026	-0.009	47.533	0.000	0.000	0.000	0.000	0.000	0.000
208	A	489	GLU	-1	-0.935	-0.960	48.599	-0.013	-0.013	0.000	0.000	0.000	0.000
209	A	490	GLU	-1	-0.986	-0.992	48.654	-0.013	-0.013	0.000	0.000	0.000	0.000
210	A	491	PHE	0	0.007	0.004	41.349	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	492	ASP	-1	-0.846	-0.942	46.016	-0.016	-0.016	0.000	0.000	0.000	0.000
212	A	493	SER	0	-0.054	-0.059	43.269	0.000	0.000	0.000	0.000	0.000	0.000
213	A	494	ASP	-1	-0.887	-0.927	45.311	-0.016	-0.016	0.000	0.000	0.000	0.000
214	A	495	ALA	0	0.091	0.061	47.661	0.000	0.000	0.000	0.000	0.000	0.000
215	A	496	LEU	0	-0.028	-0.018	40.111	0.000	0.000	0.000	0.000	0.000	0.000
216	A	497	ARG	1	0.812	0.868	44.433	0.018	0.018	0.000	0.000	0.000	0.000
217	A	498	GLU	-1	-0.954	-0.977	45.600	-0.014	-0.014	0.000	0.000	0.000	0.000
218	A	499	PHE	0	-0.005	0.016	41.559	0.000	0.000	0.000	0.000	0.000	0.000
219	A	500	VAL	0	0.052	0.019	41.212	0.000	0.000	0.000	0.000	0.000	0.000
220	A	501	MET	0	-0.032	-0.020	43.799	0.000	0.000	0.000	0.000	0.000	0.000
221	A	502	ALA	0	-0.043	-0.019	46.836	0.000	0.000	0.000	0.000	0.000	0.000
222	A	503	PHE	0	-0.003	0.000	40.117	0.000	0.000	0.000	0.000	0.000	0.000
223	A	504	LYS	1	0.825	0.905	42.272	0.021	0.021	0.000	0.000	0.000	0.000
224	A	505	LYS	1	0.852	0.922	45.147	0.015	0.015	0.000	0.000	0.000	0.000
225	A	506	GLY	0	0.005	0.018	47.274	0.001	0.001	0.000	0.000	0.000	0.000
226	A	507	LYS	1	0.880	0.928	48.348	0.014	0.014	0.000	0.000	0.000	0.000
227	A	508	LEU	0	0.013	0.028	45.285	0.000	0.000	0.000	0.000	0.000	0.000
228	A	509	LYS	1	0.916	0.941	48.551	0.012	0.012	0.000	0.000	0.000	0.000
229	A	510	PRO	0	-0.016	0.003	44.503	0.000	0.000	0.000	0.000	0.000	0.000
230	A	511	VAL	0	0.014	0.011	43.514	0.001	0.001	0.000	0.000	0.000	0.000
231	A	512	ILE	0	-0.033	-0.009	44.691	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:282:SER)