FMO DATABASE

FMODB ID: QK21Y

Calculation Name: 1W3I-A-Xray547

Preferred Name:

Target Type:

Ligand Name: pyruvic acid

Ligand 3-letter code: PYR

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1W3I

Chain ID: A

ChEMBL ID:

UniProt ID: O54288

Base Structure: X-ray

Registration Date: 2025-10-03

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	292
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4371945.733358
FMO2-HF: Nuclear repulsion	4257817.994564
FMO2-HF: Total energy	-114127.738794
FMO2-MP2: Total energy	-114465.695907

3D Structure Molmil

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:2:PRO)

Summations of interaction energy for fragment #1(A:2:PRO)

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.
-5.303	4.079	13.814	-9.137	-14.056	-0.098

Interaction energy analysis for fragmet #1(A:2:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.817 / q_NPA : 0.895

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	4	ILE	0	-0.018	-0.003	3.845	-0.960	0.860	-0.015	-0.833	-0.972	-0.002
185	A	187	VAL	0	-0.030	-0.012	3.416	-0.771	-0.505	0.012	-0.055	-0.223	0.000
186	A	188	ALA	0	0.002	-0.008	2.157	-5.916	-5.414	2.125	-1.086	-1.541	-0.003
187	A	189	SER	0	-0.045	-0.025	3.141	-1.074	-1.281	-0.002	0.669	-0.459	-0.003
189	A	191	GLY	0	-0.013	0.008	4.677	2.764	2.808	-0.001	-0.006	-0.037	0.000
191	A	193	ASP	-1	-0.773	-0.869	2.828	-57.127	-54.078	0.319	-1.512	-1.856	-0.016
192	A	194	GLY	0	0.011	-0.004	2.254	-20.361	-18.449	5.221	-3.825	-3.309	-0.038
193	A	195	ASN	0	-0.020	-0.014	3.421	2.752	2.771	0.039	0.203	-0.261	0.000
209	A	211	LYS	1	0.847	0.922	2.720	53.244	54.688	0.235	-0.453	-1.225	-0.003
210	A	212	LYS	1	0.947	0.971	4.453	23.528	23.668	-0.001	-0.022	-0.117	0.000
213	A	215	MET	0	-0.068	-0.029	2.598	-15.442	-15.090	5.883	-2.214	-4.020	-0.033
214	A	216	GLU	-1	-0.904	-0.949	5.100	-23.743	-23.702	-0.001	-0.003	-0.036	0.000
4	A	5	ILE	0	-0.032	-0.009	6.454	2.105	2.105	0.000	0.000	0.000	0.000
5	A	6	THR	0	0.089	0.027	9.591	0.758	0.758	0.000	0.000	0.000	0.000
6	A	7	PRO	0	-0.110	-0.039	12.710	0.879	0.879	0.000	0.000	0.000	0.000
7	A	8	ILE	0	-0.014	0.005	15.459	0.543	0.543	0.000	0.000	0.000	0.000
8	A	9	ILE	0	0.012	0.004	18.092	0.476	0.476	0.000	0.000	0.000	0.000
9	A	10	THR	0	-0.008	-0.007	21.267	-0.108	-0.108	0.000	0.000	0.000	0.000
10	A	11	PRO	0	0.007	0.034	24.571	0.233	0.233	0.000	0.000	0.000	0.000
11	A	12	PHE	0	0.000	-0.003	27.113	0.152	0.152	0.000	0.000	0.000	0.000
12	A	13	THR	0	0.003	-0.034	30.629	-0.004	-0.004	0.000	0.000	0.000	0.000
13	A	14	LYS	1	0.954	0.969	34.002	7.799	7.799	0.000	0.000	0.000	0.000
14	A	15	ASP	-1	-0.874	-0.906	36.986	-8.217	-8.217	0.000	0.000	0.000	0.000
15	A	16	ASN	0	-0.007	0.010	33.591	-0.229	-0.229	0.000	0.000	0.000	0.000
16	A	17	ARG	1	0.976	1.002	34.067	8.559	8.559	0.000	0.000	0.000	0.000
17	A	18	ILE	0	0.037	0.015	28.121	-0.101	-0.101	0.000	0.000	0.000	0.000
18	A	19	ASP	-1	-0.872	-0.945	29.711	-9.784	-9.784	0.000	0.000	0.000	0.000
19	A	20	LYS	1	0.940	0.952	28.418	9.372	9.372	0.000	0.000	0.000	0.000
20	A	21	GLU	-1	-0.818	-0.907	27.710	-10.891	-10.891	0.000	0.000	0.000	0.000
21	A	22	LYS	1	0.846	0.930	27.200	9.693	9.693	0.000	0.000	0.000	0.000
22	A	23	LEU	0	-0.041	-0.015	22.116	-0.509	-0.509	0.000	0.000	0.000	0.000
23	A	24	LYS	1	0.816	0.915	23.005	10.260	10.260	0.000	0.000	0.000	0.000
24	A	25	ILE	0	0.027	0.014	23.286	-0.550	-0.550	0.000	0.000	0.000	0.000
25	A	26	HIS	0	-0.009	0.014	19.267	-0.403	-0.403	0.000	0.000	0.000	0.000
26	A	27	ALA	0	0.008	-0.009	18.857	-0.916	-0.916	0.000	0.000	0.000	0.000
27	A	28	GLU	-1	-0.876	-0.938	18.468	-14.258	-14.258	0.000	0.000	0.000	0.000
28	A	29	ASN	0	-0.029	-0.039	19.218	-0.717	-0.717	0.000	0.000	0.000	0.000
29	A	30	LEU	0	-0.016	-0.006	14.898	-0.900	-0.900	0.000	0.000	0.000	0.000
30	A	31	ILE	0	-0.023	-0.012	13.956	-1.438	-1.438	0.000	0.000	0.000	0.000
31	A	32	ARG	1	0.853	0.921	14.588	13.373	13.373	0.000	0.000	0.000	0.000
32	A	33	LYS	1	0.798	0.896	15.013	16.154	16.154	0.000	0.000	0.000	0.000
33	A	34	GLY	0	-0.033	-0.010	11.137	-1.082	-1.082	0.000	0.000	0.000	0.000
34	A	35	ILE	0	-0.047	-0.014	9.489	-3.720	-3.720	0.000	0.000	0.000	0.000
35	A	36	ASP	-1	-0.812	-0.886	6.315	-46.458	-46.458	0.000	0.000	0.000	0.000
36	A	37	LYS	1	0.806	0.862	7.471	35.808	35.808	0.000	0.000	0.000	0.000
37	A	38	LEU	0	0.025	0.023	11.345	-0.266	-0.266	0.000	0.000	0.000	0.000
38	A	39	PHE	0	-0.025	-0.016	13.447	0.707	0.707	0.000	0.000	0.000	0.000
39	A	40	VAL	0	0.062	0.021	15.308	0.614	0.614	0.000	0.000	0.000	0.000
40	A	41	ASN	0	0.005	0.006	19.122	0.223	0.223	0.000	0.000	0.000	0.000
41	A	42	GLY	0	0.066	0.027	18.517	0.174	0.174	0.000	0.000	0.000	0.000
42	A	43	THR	0	-0.012	-0.006	19.521	0.315	0.315	0.000	0.000	0.000	0.000
43	A	44	THR	0	0.017	0.005	17.192	0.622	0.622	0.000	0.000	0.000	0.000
44	A	45	GLY	0	0.045	0.052	20.062	0.238	0.238	0.000	0.000	0.000	0.000
45	A	46	LEU	0	0.009	0.019	22.029	0.516	0.516	0.000	0.000	0.000	0.000
46	A	47	GLY	0	0.044	0.028	23.331	0.433	0.433	0.000	0.000	0.000	0.000
47	A	48	PRO	0	-0.071	-0.058	24.028	0.272	0.272	0.000	0.000	0.000	0.000
48	A	49	SER	0	-0.022	0.002	27.176	0.311	0.311	0.000	0.000	0.000	0.000
49	A	50	LEU	0	-0.026	0.021	25.429	0.272	0.272	0.000	0.000	0.000	0.000
50	A	51	SER	0	0.023	-0.012	29.345	-0.092	-0.092	0.000	0.000	0.000	0.000
51	A	52	PRO	0	0.005	-0.012	29.538	-0.359	-0.359	0.000	0.000	0.000	0.000
52	A	53	GLU	-1	-0.756	-0.879	29.737	-9.546	-9.546	0.000	0.000	0.000	0.000
53	A	54	GLU	-1	-0.753	-0.823	30.007	-9.901	-9.901	0.000	0.000	0.000	0.000
54	A	55	LYS	1	0.848	0.934	25.261	11.167	11.167	0.000	0.000	0.000	0.000
55	A	56	LEU	0	0.025	0.012	25.639	-0.503	-0.503	0.000	0.000	0.000	0.000
56	A	57	GLU	-1	-0.940	-0.979	27.697	-9.760	-9.760	0.000	0.000	0.000	0.000
57	A	58	ASN	0	0.026	-0.019	24.043	0.033	0.033	0.000	0.000	0.000	0.000
58	A	59	LEU	0	-0.072	-0.016	21.706	-0.446	-0.446	0.000	0.000	0.000	0.000
59	A	60	LYS	1	0.934	0.953	23.818	9.920	9.920	0.000	0.000	0.000	0.000
60	A	61	ALA	0	-0.012	0.008	25.876	0.011	0.011	0.000	0.000	0.000	0.000
61	A	62	VAL	0	0.014	0.000	19.135	-0.206	-0.206	0.000	0.000	0.000	0.000
62	A	63	TYR	0	0.009	0.000	21.283	-0.633	-0.633	0.000	0.000	0.000	0.000
63	A	64	ASP	-1	-0.906	-0.936	22.815	-11.343	-11.343	0.000	0.000	0.000	0.000
64	A	65	VAL	0	-0.031	0.005	20.468	0.078	0.078	0.000	0.000	0.000	0.000
65	A	66	THR	0	-0.007	-0.015	16.624	-0.728	-0.728	0.000	0.000	0.000	0.000
66	A	67	ASN	0	0.012	0.011	17.676	-0.507	-0.507	0.000	0.000	0.000	0.000
67	A	68	LYS	1	0.925	0.974	11.321	24.102	24.102	0.000	0.000	0.000	0.000
68	A	69	ILE	0	-0.006	-0.006	14.145	-1.110	-1.110	0.000	0.000	0.000	0.000
69	A	70	ILE	0	-0.030	-0.010	11.243	-0.258	-0.258	0.000	0.000	0.000	0.000
70	A	71	PHE	0	-0.006	-0.012	15.604	0.274	0.274	0.000	0.000	0.000	0.000
71	A	72	GLN	0	-0.021	-0.013	18.984	0.388	0.388	0.000	0.000	0.000	0.000
72	A	73	VAL	0	0.022	-0.002	20.428	0.538	0.538	0.000	0.000	0.000	0.000
73	A	74	GLY	0	0.013	0.014	23.308	0.533	0.533	0.000	0.000	0.000	0.000
74	A	75	GLY	0	-0.022	-0.032	25.086	0.083	0.083	0.000	0.000	0.000	0.000
75	A	76	LEU	0	-0.046	-0.022	28.514	-0.015	-0.015	0.000	0.000	0.000	0.000
76	A	77	ASN	0	0.011	0.015	31.610	0.265	0.265	0.000	0.000	0.000	0.000
77	A	78	LEU	0	0.022	0.002	29.537	-0.277	-0.277	0.000	0.000	0.000	0.000
78	A	79	ASP	-1	-0.849	-0.921	31.196	-8.955	-8.955	0.000	0.000	0.000	0.000
79	A	80	ASP	-1	-0.852	-0.919	31.684	-9.246	-9.246	0.000	0.000	0.000	0.000
80	A	81	ALA	0	0.012	0.014	26.983	-0.255	-0.255	0.000	0.000	0.000	0.000
81	A	82	ILE	0	0.006	-0.008	27.493	-0.370	-0.370	0.000	0.000	0.000	0.000
82	A	83	ARG	1	0.743	0.859	29.515	9.120	9.120	0.000	0.000	0.000	0.000
83	A	84	LEU	0	-0.033	-0.013	26.265	-0.095	-0.095	0.000	0.000	0.000	0.000
84	A	85	ALA	0	0.018	0.007	24.788	-0.339	-0.339	0.000	0.000	0.000	0.000
85	A	86	LYS	1	0.958	0.990	25.706	9.360	9.360	0.000	0.000	0.000	0.000
86	A	87	LEU	0	0.006	-0.004	28.260	-0.025	-0.025	0.000	0.000	0.000	0.000
87	A	88	SER	0	-0.015	-0.023	22.892	-0.246	-0.246	0.000	0.000	0.000	0.000
88	A	89	LYS	1	0.904	0.941	24.139	10.019	10.019	0.000	0.000	0.000	0.000
89	A	90	ASP	-1	-0.926	-0.951	25.686	-10.678	-10.678	0.000	0.000	0.000	0.000
90	A	91	PHE	0	-0.023	-0.006	22.962	0.168	0.168	0.000	0.000	0.000	0.000
91	A	92	ASP	-1	-0.866	-0.937	20.805	-15.379	-15.379	0.000	0.000	0.000	0.000
92	A	93	ILE	0	-0.032	-0.022	18.124	-0.717	-0.717	0.000	0.000	0.000	0.000
93	A	94	VAL	0	-0.031	-0.018	11.750	-0.177	-0.177	0.000	0.000	0.000	0.000
94	A	95	GLY	0	0.013	-0.011	15.188	-0.259	-0.259	0.000	0.000	0.000	0.000
95	A	96	ILE	0	0.010	0.028	16.704	0.202	0.202	0.000	0.000	0.000	0.000
96	A	97	ALA	0	0.006	-0.013	16.508	-0.794	-0.794	0.000	0.000	0.000	0.000
97	A	98	SER	0	0.021	0.007	18.498	1.060	1.060	0.000	0.000	0.000	0.000
98	A	99	TYR	0	0.009	0.023	19.991	-0.515	-0.515	0.000	0.000	0.000	0.000
99	A	100	ALA	0	0.026	0.015	21.323	0.401	0.401	0.000	0.000	0.000	0.000
100	A	101	PRO	0	-0.014	-0.006	24.022	0.042	0.042	0.000	0.000	0.000	0.000
101	A	102	TYR	0	0.091	0.043	26.106	0.036	0.036	0.000	0.000	0.000	0.000
102	A	103	TYR	0	0.002	0.008	27.981	0.334	0.334	0.000	0.000	0.000	0.000
103	A	104	TYR	0	0.033	0.014	31.162	0.087	0.087	0.000	0.000	0.000	0.000
104	A	105	PRO	0	0.051	0.018	31.557	-0.318	-0.318	0.000	0.000	0.000	0.000
105	A	106	ARG	1	0.932	0.965	31.995	8.534	8.534	0.000	0.000	0.000	0.000
106	A	107	MET	0	0.015	0.031	30.375	0.154	0.154	0.000	0.000	0.000	0.000
107	A	108	SER	0	0.020	0.004	31.149	-0.257	-0.257	0.000	0.000	0.000	0.000
108	A	109	GLU	-1	-0.807	-0.882	27.227	-10.979	-10.979	0.000	0.000	0.000	0.000
109	A	110	LYS	1	1.004	1.002	29.165	8.483	8.483	0.000	0.000	0.000	0.000
110	A	111	HIS	0	-0.007	-0.009	31.487	-0.114	-0.114	0.000	0.000	0.000	0.000
111	A	112	LEU	0	0.012	0.013	26.472	-0.143	-0.143	0.000	0.000	0.000	0.000
112	A	113	VAL	0	0.025	0.003	26.093	-0.351	-0.351	0.000	0.000	0.000	0.000
113	A	114	LYS	1	0.955	0.983	27.363	9.174	9.174	0.000	0.000	0.000	0.000
114	A	115	TYR	0	-0.015	-0.003	24.678	0.215	0.215	0.000	0.000	0.000	0.000
115	A	116	PHE	0	0.026	-0.006	21.674	-0.090	-0.090	0.000	0.000	0.000	0.000
116	A	117	LYS	1	0.906	0.979	24.730	11.009	11.009	0.000	0.000	0.000	0.000
117	A	118	THR	0	-0.018	-0.022	26.596	0.146	0.146	0.000	0.000	0.000	0.000
118	A	119	LEU	0	-0.009	-0.006	24.461	0.073	0.073	0.000	0.000	0.000	0.000
119	A	120	CYS	0	-0.109	-0.059	21.100	-0.538	-0.538	0.000	0.000	0.000	0.000
120	A	121	GLU	-1	-0.919	-0.960	24.383	-10.397	-10.397	0.000	0.000	0.000	0.000
121	A	122	VAL	0	-0.074	-0.033	27.300	0.378	0.378	0.000	0.000	0.000	0.000
122	A	123	SER	0	-0.010	-0.010	21.596	0.090	0.090	0.000	0.000	0.000	0.000
123	A	124	PRO	0	-0.056	-0.005	24.213	-0.018	-0.018	0.000	0.000	0.000	0.000
124	A	125	HIS	1	0.836	0.932	19.167	14.278	14.278	0.000	0.000	0.000	0.000
125	A	126	PRO	0	0.047	0.032	15.760	0.408	0.408	0.000	0.000	0.000	0.000
126	A	127	VAL	0	0.021	0.021	17.444	0.151	0.151	0.000	0.000	0.000	0.000
127	A	128	TYR	0	-0.037	-0.016	10.617	-0.473	-0.473	0.000	0.000	0.000	0.000
128	A	129	LEU	0	-0.005	0.004	15.754	1.017	1.017	0.000	0.000	0.000	0.000
129	A	130	TYR	0	-0.041	-0.052	15.265	-1.578	-1.578	0.000	0.000	0.000	0.000
130	A	131	ASN	0	0.000	-0.009	16.103	1.803	1.803	0.000	0.000	0.000	0.000
131	A	132	TYR	0	0.066	0.011	16.812	-0.772	-0.772	0.000	0.000	0.000	0.000
132	A	133	PRO	0	0.028	0.027	19.222	0.705	0.705	0.000	0.000	0.000	0.000
133	A	134	THR	0	-0.008	-0.005	22.089	0.417	0.417	0.000	0.000	0.000	0.000
134	A	135	ALA	0	0.007	0.026	22.516	0.426	0.426	0.000	0.000	0.000	0.000
135	A	136	THR	0	-0.047	-0.032	22.710	0.505	0.505	0.000	0.000	0.000	0.000
136	A	137	GLY	0	0.036	0.024	25.302	0.478	0.478	0.000	0.000	0.000	0.000
137	A	138	LYS	1	0.725	0.835	25.101	11.112	11.112	0.000	0.000	0.000	0.000
138	A	139	ASP	-1	-0.774	-0.864	20.298	-14.856	-14.856	0.000	0.000	0.000	0.000
139	A	140	ILE	0	-0.022	-0.008	20.298	0.573	0.573	0.000	0.000	0.000	0.000
140	A	141	ASP	-1	-0.726	-0.833	19.422	-14.159	-14.159	0.000	0.000	0.000	0.000
141	A	142	ALA	0	0.033	0.015	17.196	-0.016	-0.016	0.000	0.000	0.000	0.000
142	A	143	LYS	1	0.876	0.926	18.649	12.398	12.398	0.000	0.000	0.000	0.000
143	A	144	VAL	0	0.010	0.010	22.300	0.195	0.195	0.000	0.000	0.000	0.000
144	A	145	ALA	0	0.014	-0.004	18.182	0.193	0.193	0.000	0.000	0.000	0.000
145	A	146	LYS	1	0.897	0.952	20.282	14.476	14.476	0.000	0.000	0.000	0.000
146	A	147	GLU	0	-0.094	-0.075	21.475	0.454	0.454	0.000	0.000	0.000	0.000
147	A	148	ILE	0	-0.051	-0.037	21.974	0.547	0.547	0.000	0.000	0.000	0.000
148	A	149	GLY	0	0.011	0.006	21.597	0.329	0.329	0.000	0.000	0.000	0.000
149	A	151	PHE	0	-0.022	-0.002	16.355	-0.146	-0.146	0.000	0.000	0.000	0.000
150	A	152	THR	0	0.043	0.019	12.767	0.008	0.008	0.000	0.000	0.000	0.000
151	A	153	GLY	0	0.011	-0.014	11.750	-1.869	-1.869	0.000	0.000	0.000	0.000
152	A	154	VAL	0	-0.030	-0.008	11.535	1.938	1.938	0.000	0.000	0.000	0.000
153	A	155	LYS	1	0.887	0.988	10.832	17.497	17.497	0.000	0.000	0.000	0.000
154	A	156	ASP	-1	-0.715	-0.850	11.588	-16.997	-16.997	0.000	0.000	0.000	0.000
155	A	157	THR	0	-0.032	-0.010	12.867	-1.221	-1.221	0.000	0.000	0.000	0.000
156	A	158	ILE	0	-0.033	-0.019	14.639	1.483	1.483	0.000	0.000	0.000	0.000
157	A	159	GLU	-1	-0.896	-0.942	14.691	-15.969	-15.969	0.000	0.000	0.000	0.000
158	A	160	ASN	0	0.002	-0.002	15.997	-0.768	-0.768	0.000	0.000	0.000	0.000
159	A	161	ILE	0	0.068	0.025	9.421	-0.075	-0.075	0.000	0.000	0.000	0.000
160	A	162	ILE	0	0.035	0.020	13.173	-0.976	-0.976	0.000	0.000	0.000	0.000
161	A	163	HIS	1	0.749	0.841	15.587	16.435	16.435	0.000	0.000	0.000	0.000
162	A	164	THR	0	-0.024	-0.035	9.772	-0.059	-0.059	0.000	0.000	0.000	0.000
163	A	165	LEU	0	0.019	0.001	10.109	-0.912	-0.912	0.000	0.000	0.000	0.000
164	A	166	ASP	-1	-0.802	-0.878	12.357	-16.074	-16.074	0.000	0.000	0.000	0.000
165	A	167	TYR	0	-0.080	-0.056	12.693	0.624	0.624	0.000	0.000	0.000	0.000
166	A	168	LYS	1	0.860	0.925	7.961	33.083	33.083	0.000	0.000	0.000	0.000
167	A	169	ARG	1	0.846	0.899	12.519	16.128	16.128	0.000	0.000	0.000	0.000
168	A	170	LEU	0	-0.035	-0.016	15.745	0.961	0.961	0.000	0.000	0.000	0.000
169	A	171	ASN	0	-0.063	-0.033	15.369	1.790	1.790	0.000	0.000	0.000	0.000
170	A	172	PRO	0	0.055	0.036	13.354	-1.247	-1.247	0.000	0.000	0.000	0.000
171	A	173	ASN	0	-0.010	-0.017	12.103	-2.121	-2.121	0.000	0.000	0.000	0.000
172	A	174	MET	0	-0.038	0.014	12.224	-0.343	-0.343	0.000	0.000	0.000	0.000
173	A	175	LEU	0	-0.008	-0.002	6.622	-1.871	-1.871	0.000	0.000	0.000	0.000
174	A	176	VAL	0	-0.038	-0.033	7.834	2.906	2.906	0.000	0.000	0.000	0.000
175	A	177	TYR	0	-0.032	-0.034	5.076	-1.016	-1.016	0.000	0.000	0.000	0.000
176	A	178	SER	0	0.025	0.022	7.151	4.029	4.029	0.000	0.000	0.000	0.000
177	A	179	GLY	0	-0.043	-0.049	9.228	-1.379	-1.379	0.000	0.000	0.000	0.000
178	A	180	SER	0	0.025	0.002	10.742	1.976	1.976	0.000	0.000	0.000	0.000
179	A	181	ASP	-1	-0.723	-0.856	10.126	-23.321	-23.321	0.000	0.000	0.000	0.000
180	A	182	MET	0	0.017	0.027	11.147	-0.770	-0.770	0.000	0.000	0.000	0.000
181	A	183	LEU	0	-0.016	-0.001	10.057	0.264	0.264	0.000	0.000	0.000	0.000
182	A	184	ILE	0	-0.006	0.009	5.406	-3.075	-3.075	0.000	0.000	0.000	0.000
183	A	185	ALA	0	0.050	0.027	6.020	-4.644	-4.644	0.000	0.000	0.000	0.000
184	A	186	THR	0	0.001	0.012	7.504	-1.481	-1.481	0.000	0.000	0.000	0.000
188	A	190	THR	0	-0.027	-0.018	6.068	1.915	1.915	0.000	0.000	0.000	0.000
190	A	192	LEU	0	-0.019	-0.004	4.801	3.365	3.365	0.000	0.000	0.000	0.000
194	A	196	VAL	0	-0.029	-0.013	6.657	0.392	0.392	0.000	0.000	0.000	0.000
195	A	197	ALA	0	0.019	0.020	9.318	2.203	2.203	0.000	0.000	0.000	0.000
196	A	198	ALA	0	0.015	0.009	11.098	0.429	0.429	0.000	0.000	0.000	0.000
197	A	199	GLY	0	0.090	0.034	14.344	0.818	0.818	0.000	0.000	0.000	0.000
198	A	200	SER	0	-0.048	-0.033	11.054	0.343	0.343	0.000	0.000	0.000	0.000
199	A	201	ASN	0	-0.012	-0.035	13.150	0.585	0.585	0.000	0.000	0.000	0.000
200	A	202	TYR	0	0.044	0.023	16.620	0.400	0.400	0.000	0.000	0.000	0.000
201	A	203	LEU	0	0.019	0.021	15.609	0.585	0.585	0.000	0.000	0.000	0.000
202	A	204	PRO	0	0.010	0.018	12.467	-1.523	-1.523	0.000	0.000	0.000	0.000
203	A	205	GLU	-1	-0.716	-0.851	11.614	-19.874	-19.874	0.000	0.000	0.000	0.000
204	A	206	VAL	0	0.030	0.035	12.407	-1.413	-1.413	0.000	0.000	0.000	0.000
205	A	207	THR	0	-0.026	-0.017	8.945	-1.988	-1.988	0.000	0.000	0.000	0.000
206	A	208	VAL	0	0.012	-0.008	7.458	-4.436	-4.436	0.000	0.000	0.000	0.000
207	A	209	THR	0	-0.027	-0.024	7.978	-3.173	-3.173	0.000	0.000	0.000	0.000
208	A	210	ILE	0	-0.010	0.003	8.017	-1.072	-1.072	0.000	0.000	0.000	0.000
211	A	213	LEU	0	0.033	0.024	6.841	-0.408	-0.408	0.000	0.000	0.000	0.000
212	A	214	ALA	0	0.009	0.003	5.272	1.406	1.406	0.000	0.000	0.000	0.000
215	A	217	ARG	1	0.836	0.915	5.899	37.841	37.841	0.000	0.000	0.000	0.000
216	A	218	LYS	1	0.910	0.971	9.908	23.663	23.663	0.000	0.000	0.000	0.000
217	A	219	ILE	0	0.001	-0.009	9.909	-0.398	-0.398	0.000	0.000	0.000	0.000
218	A	220	ASP	-1	-0.846	-0.928	11.897	-16.679	-16.679	0.000	0.000	0.000	0.000
219	A	221	GLU	-1	-0.955	-0.976	13.246	-18.481	-18.481	0.000	0.000	0.000	0.000
220	A	222	ALA	0	-0.013	-0.015	9.237	-0.053	-0.053	0.000	0.000	0.000	0.000
221	A	223	LEU	0	-0.001	-0.010	11.226	-0.179	-0.179	0.000	0.000	0.000	0.000
222	A	224	LYS	1	0.962	0.990	13.757	15.213	15.213	0.000	0.000	0.000	0.000
223	A	225	LEU	0	-0.011	-0.002	12.130	0.710	0.710	0.000	0.000	0.000	0.000
224	A	226	GLN	0	-0.044	-0.046	10.525	-2.049	-2.049	0.000	0.000	0.000	0.000
225	A	227	PHE	0	0.015	0.001	13.472	0.531	0.531	0.000	0.000	0.000	0.000
226	A	228	LEU	0	0.003	0.008	17.174	0.758	0.758	0.000	0.000	0.000	0.000
227	A	229	HIS	0	-0.038	-0.032	13.055	0.794	0.794	0.000	0.000	0.000	0.000
228	A	230	ASP	-1	-0.807	-0.920	14.993	-18.212	-18.212	0.000	0.000	0.000	0.000
229	A	231	GLU	-1	-0.893	-0.945	17.343	-12.602	-12.602	0.000	0.000	0.000	0.000
230	A	232	VAL	0	-0.009	-0.003	18.497	0.701	0.701	0.000	0.000	0.000	0.000
231	A	233	ILE	0	-0.063	-0.023	15.404	0.339	0.339	0.000	0.000	0.000	0.000
232	A	234	GLU	-1	-0.963	-0.977	19.060	-12.662	-12.662	0.000	0.000	0.000	0.000
233	A	235	ALA	0	-0.009	-0.005	22.265	0.548	0.548	0.000	0.000	0.000	0.000
234	A	236	SER	0	-0.070	-0.061	21.093	0.363	0.363	0.000	0.000	0.000	0.000
235	A	237	ARG	1	0.923	0.943	18.561	14.638	14.638	0.000	0.000	0.000	0.000
236	A	238	ILE	0	-0.050	0.001	24.631	0.347	0.347	0.000	0.000	0.000	0.000
237	A	239	PHE	0	0.050	0.023	27.841	0.284	0.284	0.000	0.000	0.000	0.000
238	A	240	GLY	0	0.025	0.027	26.543	0.115	0.115	0.000	0.000	0.000	0.000
239	A	241	SER	0	-0.003	-0.001	21.182	0.146	0.146	0.000	0.000	0.000	0.000
240	A	242	LEU	0	-0.051	-0.032	21.706	-0.187	-0.187	0.000	0.000	0.000	0.000
241	A	243	SER	0	0.049	0.003	23.859	-0.247	-0.247	0.000	0.000	0.000	0.000
242	A	244	SER	0	0.038	0.015	24.178	0.154	0.154	0.000	0.000	0.000	0.000
243	A	245	ASN	0	-0.018	-0.020	20.226	-0.233	-0.233	0.000	0.000	0.000	0.000
244	A	246	TYR	0	-0.042	-0.011	22.378	-0.434	-0.434	0.000	0.000	0.000	0.000
245	A	247	VAL	0	0.034	0.029	25.060	-0.056	-0.056	0.000	0.000	0.000	0.000
246	A	248	LEU	0	0.009	0.001	21.180	-0.033	-0.033	0.000	0.000	0.000	0.000
247	A	249	THR	0	-0.023	-0.033	21.141	-0.578	-0.578	0.000	0.000	0.000	0.000
248	A	250	LYS	1	0.864	0.919	22.508	9.846	9.846	0.000	0.000	0.000	0.000
249	A	251	TYR	0	-0.001	0.000	24.376	0.152	0.152	0.000	0.000	0.000	0.000
250	A	252	PHE	0	-0.002	-0.018	20.628	0.132	0.132	0.000	0.000	0.000	0.000
251	A	253	GLN	0	-0.046	-0.013	18.266	-0.312	-0.312	0.000	0.000	0.000	0.000
252	A	254	GLY	0	0.021	0.030	22.429	0.105	0.105	0.000	0.000	0.000	0.000
253	A	255	TYR	0	-0.033	-0.031	20.789	0.280	0.280	0.000	0.000	0.000	0.000
254	A	256	ASP	-1	-0.816	-0.905	26.015	-10.477	-10.477	0.000	0.000	0.000	0.000
255	A	257	LEU	0	-0.002	-0.015	22.255	-0.198	-0.198	0.000	0.000	0.000	0.000
256	A	258	GLY	0	-0.021	-0.013	26.971	0.023	0.023	0.000	0.000	0.000	0.000
257	A	259	TYR	0	-0.038	-0.022	30.168	0.104	0.104	0.000	0.000	0.000	0.000
258	A	260	PRO	0	0.018	0.023	27.549	-0.257	-0.257	0.000	0.000	0.000	0.000
259	A	261	ARG	1	0.766	0.834	29.057	10.070	10.070	0.000	0.000	0.000	0.000
260	A	262	PRO	0	0.006	0.006	31.014	-0.119	-0.119	0.000	0.000	0.000	0.000
261	A	263	PRO	0	-0.033	-0.025	32.366	0.036	0.036	0.000	0.000	0.000	0.000
262	A	264	ILE	0	-0.032	-0.011	27.062	-0.038	-0.038	0.000	0.000	0.000	0.000
263	A	265	PHE	0	0.048	0.011	30.447	0.045	0.045	0.000	0.000	0.000	0.000
264	A	266	PRO	0	-0.022	-0.009	30.887	-0.336	-0.336	0.000	0.000	0.000	0.000
265	A	267	LEU	0	0.000	0.014	28.339	0.107	0.107	0.000	0.000	0.000	0.000
266	A	268	ASP	-1	-0.843	-0.911	32.220	-8.294	-8.294	0.000	0.000	0.000	0.000
267	A	269	ASP	-1	-0.884	-0.963	34.214	-8.436	-8.436	0.000	0.000	0.000	0.000
268	A	270	GLU	-1	-0.910	-0.928	35.561	-8.221	-8.221	0.000	0.000	0.000	0.000
269	A	271	GLU	-1	-0.851	-0.928	32.162	-9.273	-9.273	0.000	0.000	0.000	0.000
270	A	272	GLU	-1	-0.858	-0.916	30.567	-10.172	-10.172	0.000	0.000	0.000	0.000
271	A	273	ARG	1	0.874	0.924	30.922	7.893	7.893	0.000	0.000	0.000	0.000
272	A	274	GLN	0	-0.063	-0.050	32.385	-0.306	-0.306	0.000	0.000	0.000	0.000
273	A	275	LEU	0	-0.027	-0.008	25.041	-0.242	-0.242	0.000	0.000	0.000	0.000
274	A	276	ILE	0	0.023	0.005	27.501	-0.365	-0.365	0.000	0.000	0.000	0.000
275	A	277	LYS	1	0.860	0.922	28.520	8.774	8.774	0.000	0.000	0.000	0.000
276	A	278	LYS	1	0.898	0.954	26.984	10.095	10.095	0.000	0.000	0.000	0.000
277	A	279	VAL	0	0.012	0.004	23.337	-0.392	-0.392	0.000	0.000	0.000	0.000
278	A	280	GLU	-1	-0.867	-0.906	25.085	-9.884	-9.884	0.000	0.000	0.000	0.000
279	A	281	GLY	0	0.005	-0.009	27.223	-0.065	-0.065	0.000	0.000	0.000	0.000
280	A	282	ILE	0	-0.029	-0.015	20.647	-0.144	-0.144	0.000	0.000	0.000	0.000
281	A	283	ARG	1	0.896	0.950	22.620	11.066	11.066	0.000	0.000	0.000	0.000
282	A	284	ALA	0	0.035	0.026	23.818	-0.249	-0.249	0.000	0.000	0.000	0.000
283	A	285	LYS	1	0.989	0.995	22.588	12.273	12.273	0.000	0.000	0.000	0.000
284	A	286	LEU	0	0.001	-0.006	17.576	-0.492	-0.492	0.000	0.000	0.000	0.000
285	A	287	VAL	0	0.006	0.026	20.742	-0.619	-0.619	0.000	0.000	0.000	0.000
286	A	288	GLU	-1	-0.947	-0.966	23.522	-11.719	-11.719	0.000	0.000	0.000	0.000
287	A	289	LEU	0	-0.087	-0.060	18.094	-0.101	-0.101	0.000	0.000	0.000	0.000
288	A	290	LYS	1	0.864	0.939	19.509	12.450	12.450	0.000	0.000	0.000	0.000
289	A	291	ILE	0	-0.049	-0.009	15.329	-0.522	-0.522	0.000	0.000	0.000	0.000
290	A	292	LEU	0	-0.034	-0.018	18.144	-0.403	-0.403	0.000	0.000	0.000	0.000
291	A	293	LYS	1	0.888	0.929	20.654	14.593	14.593	0.000	0.000	0.000	0.000
292	A	294	GLU	-2	-1.815	-1.902	24.065	-22.468	-22.468	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:PRO)