FMO DATABASE

FMODB ID: QY7YY

Calculation Name: 3L3P-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3L3P

Chain ID: A

ChEMBL ID:

UniProt ID: Q8VSC3

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	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	266
LigandResidueName
LigandFragmentNumber	0
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3067496.687666
FMO2-HF: Nuclear repulsion	2961192.457344
FMO2-HF: Total energy	-106304.230322
FMO2-MP2: Total energy	-106615.755815

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:253:SER)

Summations of interaction energy for fragment #1(A:253: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.
-15.588	-5.671	0.916	-5.279	-5.552	-0.023

Interaction energy analysis for fragmet #1(A:253:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.010 / q_NPA : 0.004

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	255	ALA	0	-0.021	-0.007	3.070	-1.326	1.850	0.083	-1.637	-1.621	0.006
4	A	256	ASP	-1	-0.934	-0.982	3.358	-0.229	1.906	0.110	-1.028	-1.216	0.000
5	A	257	ALA	0	0.046	0.032	4.467	0.006	0.217	-0.001	-0.034	-0.175	0.000
6	A	258	VAL	0	-0.012	-0.010	5.897	0.585	0.585	0.000	0.000	0.000	0.000
7	A	259	THR	0	0.019	-0.001	7.888	0.272	0.272	0.000	0.000	0.000	0.000
8	A	260	ALA	0	0.025	0.033	9.102	0.159	0.159	0.000	0.000	0.000	0.000
9	A	261	TRP	0	-0.028	-0.003	10.425	0.219	0.219	0.000	0.000	0.000	0.000
10	A	262	PHE	0	-0.057	-0.031	12.994	0.068	0.068	0.000	0.000	0.000	0.000
11	A	263	PRO	0	-0.044	-0.024	15.716	0.022	0.022	0.000	0.000	0.000	0.000
12	A	264	GLU	-1	-0.816	-0.920	16.827	-0.178	-0.178	0.000	0.000	0.000	0.000
13	A	265	ASN	0	-0.119	-0.056	17.056	-0.007	-0.007	0.000	0.000	0.000	0.000
14	A	266	LYS	1	0.953	0.971	16.715	0.281	0.281	0.000	0.000	0.000	0.000
15	A	267	GLN	0	0.013	0.022	12.113	-0.008	-0.008	0.000	0.000	0.000	0.000
16	A	268	SER	0	0.008	-0.005	11.752	-0.092	-0.092	0.000	0.000	0.000	0.000
17	A	269	ASP	-1	-0.871	-0.952	11.846	-0.471	-0.471	0.000	0.000	0.000	0.000
18	A	270	VAL	0	0.006	0.001	10.956	-0.061	-0.061	0.000	0.000	0.000	0.000
19	A	271	SER	0	-0.023	-0.009	6.882	-0.132	-0.132	0.000	0.000	0.000	0.000
20	A	272	GLN	0	-0.068	-0.031	7.859	-0.241	-0.241	0.000	0.000	0.000	0.000
21	A	273	ILE	0	-0.054	-0.011	10.290	-0.071	-0.071	0.000	0.000	0.000	0.000
22	A	274	TRP	0	0.012	-0.009	7.595	-0.022	-0.022	0.000	0.000	0.000	0.000
23	A	275	HIS	0	0.028	0.022	3.241	-0.101	0.125	0.003	-0.044	-0.186	0.000
24	A	276	ALA	0	-0.076	-0.035	6.931	0.038	0.038	0.000	0.000	0.000	0.000
25	A	277	PHE	0	-0.049	-0.026	8.661	0.199	0.199	0.000	0.000	0.000	0.000
26	A	278	GLU	-1	-0.862	-0.934	2.688	-14.771	-10.764	0.721	-2.501	-2.227	-0.029
27	A	279	HIS	0	-0.057	-0.032	5.753	0.304	0.304	0.000	0.000	0.000	0.000
28	A	280	GLU	-1	-0.775	-0.848	8.426	-0.568	-0.568	0.000	0.000	0.000	0.000
29	A	281	GLU	-1	-0.915	-0.972	9.994	-0.145	-0.145	0.000	0.000	0.000	0.000
30	A	282	HIS	0	0.030	0.001	11.000	-0.064	-0.064	0.000	0.000	0.000	0.000
31	A	283	ALA	0	-0.005	0.013	6.805	-0.024	-0.024	0.000	0.000	0.000	0.000
32	A	284	ASN	0	-0.035	-0.023	5.196	0.036	0.036	0.000	0.000	0.000	0.000
33	A	285	THR	0	0.056	0.031	5.944	0.077	0.077	0.000	0.000	0.000	0.000
34	A	286	PHE	0	0.020	0.008	8.648	-0.014	-0.014	0.000	0.000	0.000	0.000
35	A	287	SER	0	-0.011	-0.025	4.213	0.060	0.222	0.000	-0.035	-0.127	0.000
36	A	288	ALA	0	0.054	0.037	6.187	-0.069	-0.069	0.000	0.000	0.000	0.000
37	A	289	PHE	0	-0.010	-0.005	7.757	0.070	0.070	0.000	0.000	0.000	0.000
38	A	290	LEU	0	-0.018	-0.017	8.157	0.094	0.094	0.000	0.000	0.000	0.000
39	A	291	ASP	-1	-0.862	-0.937	5.605	-1.085	-1.085	0.000	0.000	0.000	0.000
40	A	292	ARG	1	0.748	0.820	9.071	0.082	0.082	0.000	0.000	0.000	0.000
41	A	293	LEU	0	-0.080	-0.022	12.166	0.045	0.045	0.000	0.000	0.000	0.000
42	A	294	SER	0	-0.055	-0.035	11.456	0.016	0.016	0.000	0.000	0.000	0.000
43	A	295	ASP	-1	-0.901	-0.937	13.409	0.031	0.031	0.000	0.000	0.000	0.000
44	A	296	THR	0	-0.063	-0.014	15.576	0.036	0.036	0.000	0.000	0.000	0.000
45	A	297	VAL	0	-0.001	-0.013	18.727	-0.019	-0.019	0.000	0.000	0.000	0.000
46	A	298	SER	0	-0.049	-0.030	20.233	0.010	0.010	0.000	0.000	0.000	0.000
47	A	299	ALA	0	0.047	0.034	23.234	-0.006	-0.006	0.000	0.000	0.000	0.000
48	A	300	ARG	1	0.834	0.880	26.312	0.022	0.022	0.000	0.000	0.000	0.000
49	A	301	ASN	0	-0.016	0.011	25.096	0.000	0.000	0.000	0.000	0.000	0.000
50	A	302	THR	0	0.090	0.049	21.132	0.008	0.008	0.000	0.000	0.000	0.000
51	A	303	SER	0	-0.049	-0.042	22.997	0.003	0.003	0.000	0.000	0.000	0.000
52	A	304	GLY	0	0.090	0.058	23.008	0.008	0.008	0.000	0.000	0.000	0.000
53	A	305	PHE	0	-0.020	-0.005	18.015	-0.011	-0.011	0.000	0.000	0.000	0.000
54	A	306	ARG	1	0.946	0.952	14.578	0.247	0.247	0.000	0.000	0.000	0.000
55	A	307	GLU	-1	-0.910	-0.954	17.940	-0.199	-0.199	0.000	0.000	0.000	0.000
56	A	308	GLN	0	-0.038	-0.015	20.665	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	309	VAL	0	0.004	0.005	14.819	-0.007	-0.007	0.000	0.000	0.000	0.000
58	A	310	ALA	0	0.052	0.036	16.004	-0.043	-0.043	0.000	0.000	0.000	0.000
59	A	311	ALA	0	0.006	0.007	17.034	-0.023	-0.023	0.000	0.000	0.000	0.000
60	A	312	TRP	0	-0.079	-0.044	14.359	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	313	LEU	0	0.052	0.018	11.832	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	314	GLU	-1	-0.909	-0.964	15.255	-0.400	-0.400	0.000	0.000	0.000	0.000
63	A	315	LYS	1	0.848	0.921	17.205	0.283	0.283	0.000	0.000	0.000	0.000
64	A	316	LEU	0	0.004	0.009	13.840	0.024	0.024	0.000	0.000	0.000	0.000
65	A	317	SER	0	0.003	0.017	14.492	-0.059	-0.059	0.000	0.000	0.000	0.000
66	A	318	ALA	0	-0.063	-0.017	15.507	0.012	0.012	0.000	0.000	0.000	0.000
67	A	319	SER	0	-0.019	-0.003	19.091	0.011	0.011	0.000	0.000	0.000	0.000
68	A	320	ALA	0	0.058	0.004	16.794	-0.032	-0.032	0.000	0.000	0.000	0.000
69	A	321	GLU	-1	-0.941	-0.958	17.619	-0.223	-0.223	0.000	0.000	0.000	0.000
70	A	322	LEU	0	-0.024	-0.024	18.813	0.013	0.013	0.000	0.000	0.000	0.000
71	A	323	ARG	1	0.807	0.873	11.826	0.700	0.700	0.000	0.000	0.000	0.000
72	A	324	GLN	0	0.042	0.035	15.019	-0.042	-0.042	0.000	0.000	0.000	0.000
73	A	325	GLN	0	-0.023	-0.011	16.735	0.017	0.017	0.000	0.000	0.000	0.000
74	A	326	SER	0	-0.030	-0.030	15.862	0.026	0.026	0.000	0.000	0.000	0.000
75	A	327	PHE	0	0.000	-0.003	9.263	-0.039	-0.039	0.000	0.000	0.000	0.000
76	A	328	ALA	0	0.053	0.031	13.442	0.029	0.029	0.000	0.000	0.000	0.000
77	A	329	VAL	0	-0.044	-0.020	16.030	0.036	0.036	0.000	0.000	0.000	0.000
78	A	330	ALA	0	-0.010	-0.006	13.039	0.027	0.027	0.000	0.000	0.000	0.000
79	A	331	ALA	0	-0.012	0.010	13.120	0.035	0.035	0.000	0.000	0.000	0.000
80	A	332	ASP	-1	-0.878	-0.925	14.037	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	333	ALA	0	-0.021	-0.007	16.184	0.029	0.029	0.000	0.000	0.000	0.000
82	A	334	THR	0	-0.064	-0.063	11.186	0.018	0.018	0.000	0.000	0.000	0.000
83	A	335	GLU	-1	-0.914	-0.950	14.552	0.093	0.093	0.000	0.000	0.000	0.000
84	A	336	SER	0	0.038	0.028	16.607	0.021	0.021	0.000	0.000	0.000	0.000
85	A	337	CYM	-1	-0.853	-0.883	16.091	0.060	0.060	0.000	0.000	0.000	0.000
86	A	338	GLU	-1	-0.971	-0.994	13.410	0.403	0.403	0.000	0.000	0.000	0.000
87	A	339	ASP	-1	-0.833	-0.905	17.308	0.127	0.127	0.000	0.000	0.000	0.000
88	A	340	ARG	1	0.896	0.938	20.889	-0.049	-0.049	0.000	0.000	0.000	0.000
89	A	341	VAL	0	-0.015	0.022	16.979	0.001	0.001	0.000	0.000	0.000	0.000
90	A	342	ALA	0	-0.005	0.002	20.377	0.010	0.010	0.000	0.000	0.000	0.000
91	A	343	LEU	0	-0.033	-0.009	22.341	-0.006	-0.006	0.000	0.000	0.000	0.000
92	A	344	THR	0	0.003	-0.032	23.035	-0.008	-0.008	0.000	0.000	0.000	0.000
93	A	345	TRP	0	-0.013	-0.004	23.416	0.003	0.003	0.000	0.000	0.000	0.000
94	A	346	ASN	0	0.030	0.007	25.266	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	347	ASN	0	-0.002	-0.003	28.101	-0.005	-0.005	0.000	0.000	0.000	0.000
96	A	348	LEU	0	0.021	0.014	24.272	-0.007	-0.007	0.000	0.000	0.000	0.000
97	A	349	ARG	1	0.904	0.963	28.589	-0.140	-0.140	0.000	0.000	0.000	0.000
98	A	350	LYS	1	0.948	0.984	30.852	-0.088	-0.088	0.000	0.000	0.000	0.000
99	A	351	THR	0	-0.042	-0.038	31.131	-0.009	-0.009	0.000	0.000	0.000	0.000
100	A	352	LEU	0	-0.017	-0.007	31.275	-0.005	-0.005	0.000	0.000	0.000	0.000
101	A	353	LEU	0	0.014	0.012	33.539	-0.005	-0.005	0.000	0.000	0.000	0.000
102	A	354	VAL	0	-0.007	-0.007	36.586	-0.006	-0.006	0.000	0.000	0.000	0.000
103	A	355	HIS	0	0.028	0.026	35.870	-0.005	-0.005	0.000	0.000	0.000	0.000
104	A	356	GLN	0	0.017	-0.011	35.500	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	357	ALA	0	-0.027	0.000	38.731	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	358	SER	0	-0.035	-0.024	40.801	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	359	GLU	-1	-0.986	-1.000	39.111	0.089	0.089	0.000	0.000	0.000	0.000
108	A	360	GLY	0	-0.021	-0.005	42.238	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	361	LEU	0	-0.092	-0.037	38.633	0.000	0.000	0.000	0.000	0.000	0.000
110	A	362	PHE	0	0.045	-0.009	38.812	0.000	0.000	0.000	0.000	0.000	0.000
111	A	363	ASP	-1	-0.790	-0.826	44.595	0.066	0.066	0.000	0.000	0.000	0.000
112	A	364	ASN	0	-0.046	-0.028	47.926	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	365	ASP	-1	-0.933	-0.964	44.432	0.080	0.080	0.000	0.000	0.000	0.000
114	A	366	THR	0	0.043	0.001	45.650	0.002	0.002	0.000	0.000	0.000	0.000
115	A	367	GLY	0	-0.009	-0.006	46.680	0.000	0.000	0.000	0.000	0.000	0.000
116	A	368	ALA	0	0.037	0.017	41.670	0.001	0.001	0.000	0.000	0.000	0.000
117	A	369	LEU	0	0.007	0.011	41.054	0.003	0.003	0.000	0.000	0.000	0.000
118	A	370	LEU	0	0.031	0.016	42.400	0.000	0.000	0.000	0.000	0.000	0.000
119	A	371	SER	0	-0.059	-0.027	41.274	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	372	LEU	0	0.008	-0.009	36.271	0.002	0.002	0.000	0.000	0.000	0.000
121	A	373	GLY	0	0.025	0.010	38.417	0.002	0.002	0.000	0.000	0.000	0.000
122	A	374	ARG	1	0.889	0.931	40.427	-0.062	-0.062	0.000	0.000	0.000	0.000
123	A	375	GLU	-1	-0.812	-0.900	33.433	0.118	0.118	0.000	0.000	0.000	0.000
124	A	376	MET	0	-0.039	-0.030	33.194	0.004	0.004	0.000	0.000	0.000	0.000
125	A	377	PHE	0	0.059	0.038	36.808	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	378	ARG	1	0.800	0.868	37.272	-0.078	-0.078	0.000	0.000	0.000	0.000
127	A	379	LEU	0	-0.025	-0.013	31.412	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	380	GLU	-1	-0.850	-0.928	34.397	0.058	0.058	0.000	0.000	0.000	0.000
129	A	381	ILE	0	-0.016	0.000	36.630	-0.005	-0.005	0.000	0.000	0.000	0.000
130	A	382	LEU	0	-0.079	-0.048	32.417	-0.004	-0.004	0.000	0.000	0.000	0.000
131	A	383	GLU	-1	-0.950	-0.965	32.226	0.065	0.065	0.000	0.000	0.000	0.000
132	A	384	ASP	-1	-0.925	-0.970	34.307	0.038	0.038	0.000	0.000	0.000	0.000
133	A	385	ILE	0	-0.100	-0.039	34.852	-0.005	-0.005	0.000	0.000	0.000	0.000
134	A	386	ALA	0	-0.001	-0.001	31.796	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	387	ARG	1	0.896	0.943	31.383	-0.036	-0.036	0.000	0.000	0.000	0.000
136	A	388	ASP	-1	-0.891	-0.943	35.380	0.021	0.021	0.000	0.000	0.000	0.000
137	A	389	LYS	1	0.897	0.950	33.982	-0.030	-0.030	0.000	0.000	0.000	0.000
138	A	390	VAL	0	-0.030	0.011	31.631	-0.006	-0.006	0.000	0.000	0.000	0.000
139	A	398	GLU	-1	-0.866	-0.941	25.012	0.002	0.002	0.000	0.000	0.000	0.000
140	A	399	ILE	0	-0.074	-0.051	25.580	0.003	0.003	0.000	0.000	0.000	0.000
141	A	400	GLU	-1	-0.840	-0.905	22.766	0.045	0.045	0.000	0.000	0.000	0.000
142	A	401	VAL	0	0.022	0.004	25.241	0.009	0.009	0.000	0.000	0.000	0.000
143	A	402	TYR	0	-0.043	-0.024	27.947	0.002	0.002	0.000	0.000	0.000	0.000
144	A	403	LEU	0	0.015	0.017	22.326	0.005	0.005	0.000	0.000	0.000	0.000
145	A	404	ALA	0	0.031	0.025	26.449	0.011	0.011	0.000	0.000	0.000	0.000
146	A	405	PHE	0	-0.052	-0.045	27.329	0.002	0.002	0.000	0.000	0.000	0.000
147	A	406	GLN	0	0.017	-0.008	27.250	-0.005	-0.005	0.000	0.000	0.000	0.000
148	A	407	THR	0	-0.049	-0.036	25.045	0.010	0.010	0.000	0.000	0.000	0.000
149	A	408	MET	0	-0.037	-0.018	27.175	0.002	0.002	0.000	0.000	0.000	0.000
150	A	409	LEU	0	-0.072	-0.039	30.619	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	410	ALA	0	0.059	0.039	30.178	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	411	GLU	-1	-0.944	-0.960	32.297	0.096	0.096	0.000	0.000	0.000	0.000
153	A	412	LYS	1	0.862	0.933	34.647	-0.069	-0.069	0.000	0.000	0.000	0.000
154	A	413	LEU	0	-0.011	-0.011	36.284	-0.006	-0.006	0.000	0.000	0.000	0.000
155	A	414	GLN	0	-0.074	-0.027	36.115	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	415	LEU	0	0.032	0.018	31.878	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	416	SER	0	-0.074	-0.034	30.451	0.006	0.006	0.000	0.000	0.000	0.000
158	A	417	THR	0	-0.030	0.005	26.352	0.013	0.013	0.000	0.000	0.000	0.000
159	A	427	VAL	0	-0.027	-0.025	27.150	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	428	SER	0	-0.028	-0.022	23.884	0.013	0.013	0.000	0.000	0.000	0.000
161	A	429	GLY	0	0.085	0.060	25.863	-0.009	-0.009	0.000	0.000	0.000	0.000
162	A	430	VAL	0	0.008	0.014	27.767	-0.009	-0.009	0.000	0.000	0.000	0.000
163	A	431	THR	0	-0.042	-0.019	31.553	0.002	0.002	0.000	0.000	0.000	0.000
164	A	432	ALA	0	0.020	-0.003	34.480	0.004	0.004	0.000	0.000	0.000	0.000
165	A	433	ASN	0	-0.065	-0.062	35.404	0.004	0.004	0.000	0.000	0.000	0.000
166	A	434	ASP	-1	-0.728	-0.867	35.432	0.026	0.026	0.000	0.000	0.000	0.000
167	A	435	LEU	0	-0.025	-0.016	32.567	0.001	0.001	0.000	0.000	0.000	0.000
168	A	436	ARG	1	0.775	0.880	36.730	-0.048	-0.048	0.000	0.000	0.000	0.000
169	A	437	THR	0	0.028	0.019	40.225	0.000	0.000	0.000	0.000	0.000	0.000
170	A	438	ALA	0	0.075	0.035	37.299	0.000	0.000	0.000	0.000	0.000	0.000
171	A	439	GLU	-1	-0.815	-0.896	38.824	0.056	0.056	0.000	0.000	0.000	0.000
172	A	440	ALA	0	-0.018	-0.014	40.065	0.000	0.000	0.000	0.000	0.000	0.000
173	A	441	MET	0	-0.023	-0.014	40.840	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	442	VAL	0	0.013	0.027	38.519	0.000	0.000	0.000	0.000	0.000	0.000
175	A	443	ARG	1	0.879	0.934	41.819	-0.057	-0.057	0.000	0.000	0.000	0.000
176	A	444	SER	0	-0.031	0.001	44.637	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	445	ARG	1	0.909	0.924	42.323	-0.040	-0.040	0.000	0.000	0.000	0.000
178	A	446	GLU	-1	-0.809	-0.860	42.539	0.063	0.063	0.000	0.000	0.000	0.000
179	A	447	GLU	-1	-1.039	-1.022	45.388	0.037	0.037	0.000	0.000	0.000	0.000
180	A	448	ASN	0	-0.065	-0.024	48.626	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	449	GLU	-1	-0.777	-0.873	46.146	0.038	0.038	0.000	0.000	0.000	0.000
182	A	450	PHE	0	-0.028	-0.009	43.363	0.001	0.001	0.000	0.000	0.000	0.000
183	A	451	THR	0	0.033	0.035	46.331	0.002	0.002	0.000	0.000	0.000	0.000
184	A	452	ASP	-1	-0.823	-0.923	49.426	0.038	0.038	0.000	0.000	0.000	0.000
185	A	453	TRP	0	-0.043	-0.016	39.611	0.001	0.001	0.000	0.000	0.000	0.000
186	A	454	PHE	0	-0.036	-0.033	43.729	0.003	0.003	0.000	0.000	0.000	0.000
187	A	455	SER	0	-0.019	-0.025	45.966	0.001	0.001	0.000	0.000	0.000	0.000
188	A	456	LEU	0	-0.042	-0.021	46.140	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	457	TRP	0	0.015	0.023	38.036	0.003	0.003	0.000	0.000	0.000	0.000
190	A	458	GLY	0	0.036	0.004	41.348	0.000	0.000	0.000	0.000	0.000	0.000
191	A	459	PRO	0	-0.030	-0.030	39.109	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	460	TRP	0	0.041	0.014	41.850	0.002	0.002	0.000	0.000	0.000	0.000
193	A	461	HIS	0	0.033	0.019	45.294	0.000	0.000	0.000	0.000	0.000	0.000
194	A	462	ALA	0	-0.092	-0.041	43.189	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	463	VAL	0	0.047	0.022	44.910	0.000	0.000	0.000	0.000	0.000	0.000
196	A	464	LEU	0	-0.016	0.001	47.221	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	465	LYS	1	0.906	0.965	45.761	-0.057	-0.057	0.000	0.000	0.000	0.000
198	A	466	ARG	1	0.751	0.863	45.882	-0.071	-0.071	0.000	0.000	0.000	0.000
199	A	467	THR	0	-0.032	-0.012	50.124	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	468	GLU	-1	-0.905	-0.961	52.485	0.044	0.044	0.000	0.000	0.000	0.000
201	A	469	ALA	0	0.037	0.016	54.343	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	470	ASP	-1	-0.924	-0.966	55.362	0.038	0.038	0.000	0.000	0.000	0.000
203	A	471	ARG	1	0.905	0.941	57.391	-0.040	-0.040	0.000	0.000	0.000	0.000
204	A	472	TRP	0	0.006	0.006	49.743	0.000	0.000	0.000	0.000	0.000	0.000
205	A	473	ALA	0	-0.002	-0.010	55.489	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	474	GLN	0	0.006	0.018	58.167	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	475	ALA	0	0.003	-0.006	55.595	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	476	GLU	-1	-0.873	-0.957	52.908	0.038	0.038	0.000	0.000	0.000	0.000
209	A	477	GLU	-1	-0.953	-0.973	56.536	0.028	0.028	0.000	0.000	0.000	0.000
210	A	478	GLN	0	-0.006	-0.005	59.420	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	479	LYS	1	0.908	0.977	51.652	-0.037	-0.037	0.000	0.000	0.000	0.000
212	A	480	TYR	0	-0.047	-0.021	57.002	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	481	GLU	-1	-0.971	-0.975	60.074	0.022	0.022	0.000	0.000	0.000	0.000
214	A	482	MET	0	0.034	0.008	59.720	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	483	LEU	0	-0.051	-0.034	56.319	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	484	GLU	-1	-0.960	-0.984	60.144	0.019	0.019	0.000	0.000	0.000	0.000
217	A	485	ASN	0	-0.023	-0.008	63.379	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	486	GLU	-1	-0.902	-0.955	63.371	0.021	0.021	0.000	0.000	0.000	0.000
219	A	487	TYR	0	-0.078	-0.028	56.625	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	488	PRO	0	0.000	0.001	61.573	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	489	GLN	0	-0.051	-0.017	63.294	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	490	ARG	1	0.967	0.972	60.103	-0.022	-0.022	0.000	0.000	0.000	0.000
223	A	491	VAL	0	-0.014	0.007	58.980	0.000	0.000	0.000	0.000	0.000	0.000
224	A	492	ALA	0	0.018	0.014	61.634	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	493	ASP	-1	-0.901	-0.974	64.703	0.014	0.014	0.000	0.000	0.000	0.000
226	A	494	ARG	1	0.969	0.994	57.996	-0.018	-0.018	0.000	0.000	0.000	0.000
227	A	495	LEU	0	0.004	0.006	60.031	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	496	LYS	1	0.904	0.962	63.082	-0.010	-0.010	0.000	0.000	0.000	0.000
229	A	497	ALA	0	-0.072	-0.039	65.239	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	498	SER	0	-0.013	-0.003	61.549	0.000	0.000	0.000	0.000	0.000	0.000
231	A	499	GLY	0	-0.052	-0.010	63.851	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	500	LEU	0	-0.006	-0.017	58.952	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	501	SER	0	-0.017	-0.015	61.932	0.000	0.000	0.000	0.000	0.000	0.000
234	A	502	GLY	0	0.003	-0.009	62.185	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	503	ASP	-1	-0.874	-0.934	56.303	0.005	0.005	0.000	0.000	0.000	0.000
236	A	504	ALA	0	0.021	-0.006	55.229	0.001	0.001	0.000	0.000	0.000	0.000
237	A	505	ASP	-1	-0.910	-0.941	52.582	0.008	0.008	0.000	0.000	0.000	0.000
238	A	506	ALA	0	-0.011	0.009	54.210	0.001	0.001	0.000	0.000	0.000	0.000
239	A	507	GLU	-1	-1.000	-1.001	56.944	0.012	0.012	0.000	0.000	0.000	0.000
240	A	508	ARG	1	0.915	0.936	50.874	-0.011	-0.011	0.000	0.000	0.000	0.000
241	A	509	GLU	-1	-0.955	-0.956	51.000	0.014	0.014	0.000	0.000	0.000	0.000
242	A	510	ALA	0	-0.009	-0.004	52.873	0.001	0.001	0.000	0.000	0.000	0.000
243	A	511	GLY	0	0.030	0.005	55.802	0.001	0.001	0.000	0.000	0.000	0.000
244	A	512	ALA	0	0.028	-0.005	50.233	0.001	0.001	0.000	0.000	0.000	0.000
245	A	513	GLN	0	-0.038	-0.019	51.846	0.002	0.002	0.000	0.000	0.000	0.000
246	A	514	VAL	0	-0.008	0.003	53.200	0.001	0.001	0.000	0.000	0.000	0.000
247	A	515	MET	0	0.015	0.017	52.172	0.001	0.001	0.000	0.000	0.000	0.000
248	A	516	ARG	1	1.013	1.004	47.419	-0.025	-0.025	0.000	0.000	0.000	0.000
249	A	517	GLU	-1	-0.908	-0.956	51.588	0.030	0.030	0.000	0.000	0.000	0.000
250	A	518	THR	0	-0.061	-0.041	54.521	0.001	0.001	0.000	0.000	0.000	0.000
251	A	519	GLU	-1	-0.934	-0.969	50.061	0.037	0.037	0.000	0.000	0.000	0.000
252	A	520	GLN	0	-0.002	-0.008	49.198	0.002	0.002	0.000	0.000	0.000	0.000
253	A	521	GLN	0	-0.041	-0.011	52.613	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	522	ILE	0	0.021	0.011	55.723	0.001	0.001	0.000	0.000	0.000	0.000
255	A	523	TYR	0	-0.026	-0.024	50.694	0.001	0.001	0.000	0.000	0.000	0.000
256	A	524	ARG	1	0.888	0.975	52.947	-0.035	-0.035	0.000	0.000	0.000	0.000
257	A	525	GLN	0	-0.038	-0.027	54.048	0.000	0.000	0.000	0.000	0.000	0.000
258	A	526	LEU	0	0.023	0.008	53.639	0.001	0.001	0.000	0.000	0.000	0.000
259	A	527	THR	0	0.004	-0.014	50.431	0.002	0.002	0.000	0.000	0.000	0.000
260	A	528	ASP	-1	-0.865	-0.935	53.421	0.040	0.040	0.000	0.000	0.000	0.000
261	A	529	GLU	-1	-1.014	-0.989	56.203	0.034	0.034	0.000	0.000	0.000	0.000
262	A	530	VAL	0	-0.066	-0.050	53.206	0.000	0.000	0.000	0.000	0.000	0.000
263	A	531	LEU	0	0.008	0.008	50.575	0.002	0.002	0.000	0.000	0.000	0.000
264	A	532	ALA	0	-0.027	0.006	54.542	0.001	0.001	0.000	0.000	0.000	0.000
265	A	533	LEU	0	-0.068	-0.046	57.553	0.000	0.000	0.000	0.000	0.000	0.000
266	A	534	ARG	1	0.901	0.979	52.532	-0.044	-0.044	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:253:SER)