FMO DATABASE

FMODB ID: VZJ71

Calculation Name: 4Y9W-A-Xray547

Preferred Name:

Target Type:

Ligand Name: statine | isovaleric acid

Ligand 3-letter code: STA | IVA

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4Y9W

Chain ID: A

ChEMBL ID:

UniProt ID: G8B6Y8

Base Structure: X-ray

Registration Date: 2025-10-06

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	331
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4830280.399045
FMO2-HF: Nuclear repulsion	4707119.717063
FMO2-HF: Total energy	-123160.681981
FMO2-MP2: Total energy	-123524.887153

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:SER)

Summations of interaction energy for fragment #1(A:2: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.
-90.588	-82.458	4.18	-5.21	-7.101	-0.048

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.806 / q_NPA : 0.896

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	SER	0	-0.024	-0.005	3.761	-0.015	0.941	0.002	-0.321	-0.636	0.000
142	A	144	ILE	0	-0.039	-0.013	3.389	-10.950	-10.574	0.006	-0.080	-0.302	0.000
162	A	164	ILE	0	-0.044	-0.025	2.587	-4.293	-3.923	0.724	-0.313	-0.782	-0.002
163	A	165	PHE	0	0.051	0.019	4.400	3.983	4.218	-0.001	-0.054	-0.181	0.000
164	A	166	GLY	0	0.034	-0.004	2.330	-19.180	-17.474	2.378	-1.918	-2.166	-0.026
165	A	167	GLY	0	-0.039	-0.037	2.413	-16.212	-12.731	0.978	-2.358	-2.101	-0.019
166	A	168	VAL	0	0.040	0.045	3.101	6.699	6.669	0.046	0.162	-0.178	0.000
328	A	331	VAL	0	-0.009	0.004	3.449	-0.090	0.301	0.012	-0.117	-0.287	0.000
330	A	333	ALA	0	-0.020	-0.020	2.855	-7.587	-7.007	0.034	-0.176	-0.437	-0.001
331	A	334	ILE	-1	-0.889	-0.899	3.824	-26.382	-26.317	0.001	-0.035	-0.031	0.000
4	A	5	SER	0	0.029	0.008	5.879	1.620	1.620	0.000	0.000	0.000	0.000
5	A	6	PRO	0	-0.007	0.003	9.645	0.083	0.083	0.000	0.000	0.000	0.000
6	A	7	LEU	0	-0.027	0.001	12.232	0.368	0.368	0.000	0.000	0.000	0.000
7	A	8	TYR	0	0.020	-0.007	14.755	0.269	0.269	0.000	0.000	0.000	0.000
8	A	9	PHE	0	0.006	0.017	18.400	0.275	0.275	0.000	0.000	0.000	0.000
9	A	10	GLU	-1	-0.800	-0.887	20.908	-13.464	-13.464	0.000	0.000	0.000	0.000
10	A	11	GLY	0	-0.014	-0.001	24.053	0.605	0.605	0.000	0.000	0.000	0.000
11	A	12	PRO	0	-0.014	-0.008	25.795	-0.065	-0.065	0.000	0.000	0.000	0.000
12	A	13	SER	0	0.058	0.045	21.846	0.069	0.069	0.000	0.000	0.000	0.000
13	A	14	TYR	0	0.014	0.002	17.120	0.186	0.186	0.000	0.000	0.000	0.000
14	A	15	GLY	0	0.068	0.045	18.429	-0.235	-0.235	0.000	0.000	0.000	0.000
15	A	16	ILE	0	-0.068	-0.035	11.554	-1.247	-1.247	0.000	0.000	0.000	0.000
16	A	17	ARG	1	0.858	0.919	15.108	17.206	17.206	0.000	0.000	0.000	0.000
17	A	18	VAL	0	-0.019	-0.011	14.439	-1.787	-1.787	0.000	0.000	0.000	0.000
18	A	19	SER	0	-0.023	-0.001	16.614	0.783	0.783	0.000	0.000	0.000	0.000
19	A	20	VAL	0	-0.003	-0.008	18.036	-0.877	-0.877	0.000	0.000	0.000	0.000
20	A	21	GLY	0	0.066	0.033	20.547	0.633	0.633	0.000	0.000	0.000	0.000
21	A	22	SER	0	-0.037	-0.010	21.647	-0.333	-0.333	0.000	0.000	0.000	0.000
22	A	23	ASN	0	-0.033	-0.016	23.710	-0.385	-0.385	0.000	0.000	0.000	0.000
23	A	24	LYS	1	0.890	0.957	16.909	17.983	17.983	0.000	0.000	0.000	0.000
24	A	25	GLN	0	0.054	0.023	21.823	-0.092	-0.092	0.000	0.000	0.000	0.000
25	A	26	GLU	-1	-0.951	-0.966	20.592	-15.442	-15.442	0.000	0.000	0.000	0.000
26	A	27	GLN	0	-0.058	-0.054	20.395	1.071	1.071	0.000	0.000	0.000	0.000
27	A	28	GLN	0	-0.040	-0.020	19.502	-1.337	-1.337	0.000	0.000	0.000	0.000
28	A	29	VAL	0	0.020	0.020	17.919	0.669	0.669	0.000	0.000	0.000	0.000
29	A	30	VAL	0	0.037	0.027	18.611	-0.929	-0.929	0.000	0.000	0.000	0.000
30	A	31	LEU	0	-0.027	-0.013	12.629	-0.633	-0.633	0.000	0.000	0.000	0.000
31	A	32	ASP	-1	-0.764	-0.851	16.488	-14.292	-14.292	0.000	0.000	0.000	0.000
32	A	33	THR	0	-0.034	-0.029	14.965	-0.629	-0.629	0.000	0.000	0.000	0.000
33	A	34	GLY	0	0.045	0.033	17.631	0.233	0.233	0.000	0.000	0.000	0.000
34	A	35	SER	0	-0.070	-0.068	20.291	0.702	0.702	0.000	0.000	0.000	0.000
35	A	36	SER	0	0.002	-0.019	18.424	-0.896	-0.896	0.000	0.000	0.000	0.000
36	A	37	ASP	-1	-0.698	-0.826	18.673	-13.687	-13.687	0.000	0.000	0.000	0.000
37	A	38	PHE	0	-0.032	-0.013	17.513	-0.368	-0.368	0.000	0.000	0.000	0.000
38	A	39	TRP	0	-0.001	-0.013	19.559	0.724	0.724	0.000	0.000	0.000	0.000
39	A	40	VAL	0	0.025	0.017	21.982	-0.310	-0.310	0.000	0.000	0.000	0.000
40	A	41	VAL	0	0.026	0.015	24.412	0.451	0.451	0.000	0.000	0.000	0.000
41	A	42	ASP	-1	-0.753	-0.843	27.934	-10.251	-10.251	0.000	0.000	0.000	0.000
42	A	43	SER	0	0.021	-0.004	30.259	0.318	0.318	0.000	0.000	0.000	0.000
43	A	44	SER	0	-0.031	-0.019	32.170	0.357	0.357	0.000	0.000	0.000	0.000
44	A	45	ALA	0	-0.074	-0.021	32.143	0.264	0.264	0.000	0.000	0.000	0.000
45	A	46	SER	0	-0.026	-0.009	34.263	0.195	0.195	0.000	0.000	0.000	0.000
46	A	47	CYS	0	0.012	0.019	30.348	-0.443	-0.443	0.000	0.000	0.000	0.000
47	A	48	GLN	0	-0.004	-0.024	35.352	0.150	0.150	0.000	0.000	0.000	0.000
48	A	49	LYS	1	0.954	0.973	34.626	9.121	9.121	0.000	0.000	0.000	0.000
49	A	50	GLY	0	0.025	0.025	34.571	-0.244	-0.244	0.000	0.000	0.000	0.000
50	A	51	ASN	0	-0.001	-0.007	33.216	-0.085	-0.085	0.000	0.000	0.000	0.000
51	A	53	LYS	1	0.849	0.908	29.251	9.123	9.123	0.000	0.000	0.000	0.000
52	A	54	GLN	0	-0.048	-0.021	28.757	0.030	0.030	0.000	0.000	0.000	0.000
53	A	55	TYR	0	-0.026	-0.004	23.947	-0.166	-0.166	0.000	0.000	0.000	0.000
54	A	56	GLY	0	0.042	0.027	24.162	-0.658	-0.658	0.000	0.000	0.000	0.000
55	A	57	THR	0	-0.046	-0.029	26.166	0.448	0.448	0.000	0.000	0.000	0.000
56	A	58	PHE	0	0.012	0.022	24.959	-0.338	-0.338	0.000	0.000	0.000	0.000
57	A	59	ASP	-1	-0.795	-0.895	27.116	-9.468	-9.468	0.000	0.000	0.000	0.000
58	A	60	PRO	0	0.031	0.009	28.657	-0.181	-0.181	0.000	0.000	0.000	0.000
59	A	61	HIS	1	0.819	0.918	29.720	9.539	9.539	0.000	0.000	0.000	0.000
60	A	62	SER	0	-0.036	-0.022	29.644	0.110	0.110	0.000	0.000	0.000	0.000
61	A	63	SER	0	-0.056	-0.036	24.672	-0.211	-0.211	0.000	0.000	0.000	0.000
62	A	64	THR	0	-0.018	-0.038	27.181	0.240	0.240	0.000	0.000	0.000	0.000
63	A	65	SER	0	-0.097	-0.078	23.231	0.171	0.171	0.000	0.000	0.000	0.000
64	A	66	PHE	0	-0.003	0.014	25.217	-0.121	-0.121	0.000	0.000	0.000	0.000
65	A	67	LYS	1	0.924	0.959	26.268	11.729	11.729	0.000	0.000	0.000	0.000
66	A	68	SER	0	0.031	0.016	27.487	-0.367	-0.367	0.000	0.000	0.000	0.000
67	A	69	LEU	0	0.008	-0.010	25.343	0.107	0.107	0.000	0.000	0.000	0.000
68	A	70	GLY	0	-0.027	0.009	29.911	0.219	0.219	0.000	0.000	0.000	0.000
69	A	71	SER	0	-0.018	-0.006	30.037	0.158	0.158	0.000	0.000	0.000	0.000
70	A	72	SER	0	0.031	0.001	31.122	-0.318	-0.318	0.000	0.000	0.000	0.000
71	A	73	PHE	0	0.001	-0.002	25.473	-0.104	-0.104	0.000	0.000	0.000	0.000
72	A	74	SER	0	-0.008	-0.009	30.106	0.353	0.353	0.000	0.000	0.000	0.000
73	A	75	ILE	0	0.028	0.038	25.203	-0.120	-0.120	0.000	0.000	0.000	0.000
74	A	76	GLY	0	0.007	-0.003	29.471	0.250	0.250	0.000	0.000	0.000	0.000
75	A	77	TYR	0	0.042	0.030	23.671	-0.124	-0.124	0.000	0.000	0.000	0.000
76	A	78	GLY	0	0.056	0.023	28.470	0.363	0.363	0.000	0.000	0.000	0.000
77	A	79	ASP	-1	-0.783	-0.864	29.842	-10.210	-10.210	0.000	0.000	0.000	0.000
78	A	80	LYS	1	0.830	0.902	31.673	9.306	9.306	0.000	0.000	0.000	0.000
79	A	81	SER	0	-0.082	-0.037	29.810	0.160	0.160	0.000	0.000	0.000	0.000
80	A	82	SER	0	0.018	-0.009	30.814	-0.061	-0.061	0.000	0.000	0.000	0.000
81	A	83	SER	0	-0.013	-0.002	28.084	0.156	0.156	0.000	0.000	0.000	0.000
82	A	84	ILE	0	0.018	0.012	30.836	-0.026	-0.026	0.000	0.000	0.000	0.000
83	A	85	GLY	0	0.028	0.008	30.286	-0.050	-0.050	0.000	0.000	0.000	0.000
84	A	86	THR	0	-0.067	-0.017	30.348	0.369	0.369	0.000	0.000	0.000	0.000
85	A	87	TRP	0	-0.027	0.009	22.878	-0.485	-0.485	0.000	0.000	0.000	0.000
86	A	88	GLY	0	0.020	0.002	25.843	0.489	0.489	0.000	0.000	0.000	0.000
87	A	89	GLN	0	-0.024	-0.005	22.679	-0.299	-0.299	0.000	0.000	0.000	0.000
88	A	90	ASP	-1	-0.659	-0.787	21.477	-13.044	-13.044	0.000	0.000	0.000	0.000
89	A	91	THR	0	-0.063	-0.034	16.907	-0.772	-0.772	0.000	0.000	0.000	0.000
90	A	92	ILE	0	-0.020	0.006	15.502	0.544	0.544	0.000	0.000	0.000	0.000
91	A	93	TYR	0	-0.016	-0.023	13.666	-1.546	-1.546	0.000	0.000	0.000	0.000
92	A	94	LEU	0	0.068	0.027	10.147	1.189	1.189	0.000	0.000	0.000	0.000
93	A	95	GLY	0	0.044	0.028	7.908	-1.616	-1.616	0.000	0.000	0.000	0.000
94	A	96	GLY	0	0.003	0.003	6.774	-6.544	-6.544	0.000	0.000	0.000	0.000
95	A	97	THR	0	-0.048	-0.031	7.168	0.823	0.823	0.000	0.000	0.000	0.000
96	A	98	SER	0	0.004	-0.001	9.524	1.623	1.623	0.000	0.000	0.000	0.000
97	A	99	ILE	0	-0.007	0.006	11.251	-1.208	-1.208	0.000	0.000	0.000	0.000
98	A	100	THR	0	-0.019	-0.016	13.742	1.377	1.377	0.000	0.000	0.000	0.000
99	A	101	ASN	0	-0.012	-0.010	17.351	0.366	0.366	0.000	0.000	0.000	0.000
100	A	102	GLN	0	0.026	0.024	15.878	-0.803	-0.803	0.000	0.000	0.000	0.000
101	A	103	ARG	1	0.909	0.962	18.676	12.761	12.761	0.000	0.000	0.000	0.000
102	A	104	PHE	0	-0.021	-0.002	20.179	-0.703	-0.703	0.000	0.000	0.000	0.000
103	A	105	ALA	0	0.034	0.022	22.157	0.594	0.594	0.000	0.000	0.000	0.000
104	A	106	ASP	0	-0.049	-0.070	25.048	-0.424	-0.424	0.000	0.000	0.000	0.000
105	A	107	VAL	0	-0.023	-0.008	27.403	0.452	0.452	0.000	0.000	0.000	0.000
106	A	108	THR	0	0.031	-0.002	29.563	-0.025	-0.025	0.000	0.000	0.000	0.000
107	A	109	SER	0	-0.017	0.003	33.012	0.354	0.354	0.000	0.000	0.000	0.000
108	A	110	THR	0	0.037	0.004	29.979	-0.205	-0.205	0.000	0.000	0.000	0.000
109	A	111	SER	0	-0.029	-0.012	32.546	0.233	0.233	0.000	0.000	0.000	0.000
110	A	112	VAL	0	0.018	0.020	26.537	0.103	0.103	0.000	0.000	0.000	0.000
111	A	113	ASN	0	-0.011	-0.020	28.089	0.373	0.373	0.000	0.000	0.000	0.000
112	A	114	GLN	0	-0.028	-0.031	22.734	-0.349	-0.349	0.000	0.000	0.000	0.000
113	A	115	GLY	0	0.043	0.023	23.576	0.205	0.205	0.000	0.000	0.000	0.000
114	A	116	ILE	0	-0.010	-0.011	20.357	-0.240	-0.240	0.000	0.000	0.000	0.000
115	A	117	LEU	0	-0.030	-0.019	13.279	-0.141	-0.141	0.000	0.000	0.000	0.000
116	A	118	GLY	0	0.045	0.033	16.681	-0.633	-0.633	0.000	0.000	0.000	0.000
117	A	119	VAL	0	-0.075	-0.051	12.307	-0.806	-0.806	0.000	0.000	0.000	0.000
118	A	120	GLY	0	0.060	0.032	14.517	-0.866	-0.866	0.000	0.000	0.000	0.000
119	A	121	ARG	1	0.816	0.908	16.788	13.212	13.212	0.000	0.000	0.000	0.000
120	A	122	VAL	0	0.044	0.046	18.523	0.351	0.351	0.000	0.000	0.000	0.000
121	A	123	GLU	-1	-0.904	-0.952	20.668	-13.106	-13.106	0.000	0.000	0.000	0.000
122	A	124	THR	0	-0.085	-0.055	21.166	0.526	0.526	0.000	0.000	0.000	0.000
123	A	125	GLU	-1	-0.836	-0.921	20.135	-14.357	-14.357	0.000	0.000	0.000	0.000
124	A	126	SER	0	-0.081	-0.056	23.501	0.589	0.589	0.000	0.000	0.000	0.000
125	A	127	ALA	0	-0.071	-0.050	25.043	0.175	0.175	0.000	0.000	0.000	0.000
126	A	128	ASN	0	-0.018	0.006	27.071	-0.101	-0.101	0.000	0.000	0.000	0.000
127	A	129	PRO	0	-0.004	-0.019	27.580	0.294	0.294	0.000	0.000	0.000	0.000
128	A	130	PRO	0	0.022	0.026	23.138	-0.031	-0.031	0.000	0.000	0.000	0.000
129	A	131	TYR	0	-0.143	-0.119	19.812	0.012	0.012	0.000	0.000	0.000	0.000
130	A	132	ASP	-1	-0.775	-0.858	16.865	-16.339	-16.339	0.000	0.000	0.000	0.000
131	A	133	ASN	0	0.033	0.017	15.733	-0.946	-0.946	0.000	0.000	0.000	0.000
132	A	134	VAL	0	0.022	0.007	11.739	-0.933	-0.933	0.000	0.000	0.000	0.000
133	A	135	PRO	0	0.006	0.002	10.231	-1.827	-1.827	0.000	0.000	0.000	0.000
134	A	136	ILE	0	0.032	0.036	10.594	-1.695	-1.695	0.000	0.000	0.000	0.000
135	A	137	THR	0	-0.018	-0.032	12.940	-0.250	-0.250	0.000	0.000	0.000	0.000
136	A	138	LEU	0	-0.027	-0.016	7.440	-0.945	-0.945	0.000	0.000	0.000	0.000
137	A	139	LYS	1	0.812	0.902	9.043	20.388	20.388	0.000	0.000	0.000	0.000
138	A	140	LYS	1	0.797	0.879	10.062	16.620	16.620	0.000	0.000	0.000	0.000
139	A	141	GLN	0	-0.028	-0.016	12.102	0.324	0.324	0.000	0.000	0.000	0.000
140	A	142	GLY	0	0.002	-0.002	9.720	-0.531	-0.531	0.000	0.000	0.000	0.000
141	A	143	LYS	1	0.824	0.931	6.408	24.404	24.404	0.000	0.000	0.000	0.000
143	A	145	LYS	1	0.943	0.967	5.630	35.487	35.487	0.000	0.000	0.000	0.000
144	A	146	THR	0	0.014	-0.014	7.089	3.470	3.470	0.000	0.000	0.000	0.000
145	A	147	ASN	0	-0.007	-0.013	7.415	-4.762	-4.762	0.000	0.000	0.000	0.000
146	A	148	ALA	0	0.027	0.014	7.856	2.484	2.484	0.000	0.000	0.000	0.000
147	A	149	TYR	0	-0.022	-0.039	6.849	-5.159	-5.159	0.000	0.000	0.000	0.000
148	A	150	SER	0	-0.008	-0.008	6.871	4.831	4.831	0.000	0.000	0.000	0.000
149	A	151	LEU	0	-0.020	-0.006	8.398	-2.152	-2.152	0.000	0.000	0.000	0.000
150	A	152	TYR	0	0.015	-0.003	11.220	1.331	1.331	0.000	0.000	0.000	0.000
151	A	153	LEU	0	0.060	0.028	12.860	-0.523	-0.523	0.000	0.000	0.000	0.000
152	A	154	ASN	0	-0.031	-0.014	15.824	1.092	1.092	0.000	0.000	0.000	0.000
153	A	155	SER	0	0.029	0.014	17.216	0.693	0.693	0.000	0.000	0.000	0.000
154	A	156	PRO	0	0.009	-0.014	20.997	-0.226	-0.226	0.000	0.000	0.000	0.000
155	A	157	GLY	0	0.025	0.020	23.838	0.265	0.265	0.000	0.000	0.000	0.000
156	A	158	ALA	0	-0.051	-0.011	19.492	0.068	0.068	0.000	0.000	0.000	0.000
157	A	159	ALA	0	0.001	0.008	19.727	-0.707	-0.707	0.000	0.000	0.000	0.000
158	A	160	THR	0	-0.049	-0.029	15.363	-0.078	-0.078	0.000	0.000	0.000	0.000
159	A	161	GLY	0	0.038	0.030	14.699	0.063	0.063	0.000	0.000	0.000	0.000
160	A	162	THR	0	-0.090	-0.066	8.141	-0.703	-0.703	0.000	0.000	0.000	0.000
161	A	163	ILE	0	0.043	0.038	8.006	1.231	1.231	0.000	0.000	0.000	0.000
167	A	169	ASP	-1	-0.761	-0.856	6.462	-31.185	-31.185	0.000	0.000	0.000	0.000
168	A	170	ASN	0	0.033	0.012	8.460	4.135	4.135	0.000	0.000	0.000	0.000
169	A	171	ALA	0	-0.032	0.007	11.436	1.987	1.987	0.000	0.000	0.000	0.000
170	A	172	LYS	1	0.821	0.901	10.890	27.151	27.151	0.000	0.000	0.000	0.000
171	A	173	TYR	0	0.006	0.000	11.715	1.290	1.290	0.000	0.000	0.000	0.000
172	A	174	SER	0	-0.027	-0.021	16.107	0.112	0.112	0.000	0.000	0.000	0.000
173	A	175	GLY	0	0.000	0.010	19.551	0.135	0.135	0.000	0.000	0.000	0.000
174	A	176	LYS	1	0.880	0.920	17.379	14.328	14.328	0.000	0.000	0.000	0.000
175	A	177	LEU	0	0.050	0.034	11.738	0.469	0.469	0.000	0.000	0.000	0.000
176	A	178	ILE	0	-0.058	-0.022	16.187	0.380	0.380	0.000	0.000	0.000	0.000
177	A	179	GLU	-1	-0.802	-0.876	16.541	-16.780	-16.780	0.000	0.000	0.000	0.000
178	A	180	GLU	-1	-0.798	-0.903	18.287	-12.149	-12.149	0.000	0.000	0.000	0.000
179	A	181	PRO	0	-0.008	-0.007	19.307	-0.762	-0.762	0.000	0.000	0.000	0.000
180	A	182	LEU	0	-0.019	-0.006	18.510	0.196	0.196	0.000	0.000	0.000	0.000
181	A	183	VAL	0	-0.040	-0.015	22.133	0.464	0.464	0.000	0.000	0.000	0.000
182	A	184	SER	0	-0.027	-0.002	24.619	0.367	0.367	0.000	0.000	0.000	0.000
183	A	185	ASP	-1	-0.796	-0.881	24.610	-11.103	-11.103	0.000	0.000	0.000	0.000
184	A	186	ARG	1	0.854	0.906	23.868	10.337	10.337	0.000	0.000	0.000	0.000
185	A	187	TYR	0	0.053	0.017	22.206	-0.397	-0.397	0.000	0.000	0.000	0.000
186	A	188	LEU	0	0.001	0.003	16.059	-0.149	-0.149	0.000	0.000	0.000	0.000
187	A	189	ALA	0	-0.006	-0.001	19.941	-0.019	-0.019	0.000	0.000	0.000	0.000
188	A	190	VAL	0	0.033	0.018	20.440	-0.104	-0.104	0.000	0.000	0.000	0.000
189	A	191	ASN	0	-0.020	-0.035	23.546	0.483	0.483	0.000	0.000	0.000	0.000
190	A	192	LEU	0	-0.017	0.011	26.534	-0.254	-0.254	0.000	0.000	0.000	0.000
191	A	193	LYS	1	0.904	0.951	28.252	10.219	10.219	0.000	0.000	0.000	0.000
192	A	194	SER	0	-0.016	-0.028	30.450	0.287	0.287	0.000	0.000	0.000	0.000
193	A	195	LEU	0	0.032	0.026	30.184	-0.418	-0.418	0.000	0.000	0.000	0.000
194	A	196	ASN	0	-0.036	-0.003	32.245	0.358	0.358	0.000	0.000	0.000	0.000
195	A	197	TYR	0	0.063	0.005	33.059	-0.406	-0.406	0.000	0.000	0.000	0.000
196	A	198	ASN	0	-0.002	-0.008	34.536	0.140	0.140	0.000	0.000	0.000	0.000
197	A	199	GLY	0	0.007	0.010	36.405	0.230	0.230	0.000	0.000	0.000	0.000
198	A	200	ASP	-1	-0.820	-0.892	38.676	-7.462	-7.462	0.000	0.000	0.000	0.000
199	A	201	ASN	0	-0.072	-0.045	35.863	-0.481	-0.481	0.000	0.000	0.000	0.000
200	A	202	SER	0	0.043	0.026	35.865	0.282	0.282	0.000	0.000	0.000	0.000
201	A	203	ASN	0	-0.047	-0.037	35.220	-0.356	-0.356	0.000	0.000	0.000	0.000
202	A	204	ALA	0	0.003	-0.004	32.129	0.106	0.106	0.000	0.000	0.000	0.000
203	A	205	GLY	0	-0.065	-0.019	32.353	0.242	0.242	0.000	0.000	0.000	0.000
204	A	206	PHE	0	0.016	0.004	30.586	0.174	0.174	0.000	0.000	0.000	0.000
205	A	207	GLY	0	0.013	0.007	27.600	-0.294	-0.294	0.000	0.000	0.000	0.000
206	A	208	VAL	0	-0.013	-0.007	24.576	0.276	0.276	0.000	0.000	0.000	0.000
207	A	209	VAL	0	-0.012	-0.018	22.177	-0.513	-0.513	0.000	0.000	0.000	0.000
208	A	210	VAL	0	-0.027	-0.010	18.159	0.164	0.164	0.000	0.000	0.000	0.000
209	A	211	ASP	-1	-0.791	-0.879	18.995	-14.680	-14.680	0.000	0.000	0.000	0.000
210	A	212	SER	0	-0.030	-0.047	16.903	0.122	0.122	0.000	0.000	0.000	0.000
211	A	213	GLY	0	-0.022	0.000	18.932	-0.083	-0.083	0.000	0.000	0.000	0.000
212	A	214	THR	0	-0.074	-0.045	21.403	0.781	0.781	0.000	0.000	0.000	0.000
213	A	215	THR	0	-0.033	-0.032	23.679	-0.082	-0.082	0.000	0.000	0.000	0.000
214	A	216	ILE	0	-0.074	-0.034	25.366	-0.074	-0.074	0.000	0.000	0.000	0.000
215	A	217	SER	0	0.002	-0.003	26.400	-0.344	-0.344	0.000	0.000	0.000	0.000
216	A	218	TYR	0	-0.013	0.000	27.970	0.512	0.512	0.000	0.000	0.000	0.000
217	A	219	LEU	0	0.006	-0.008	29.425	-0.280	-0.280	0.000	0.000	0.000	0.000
218	A	220	PRO	0	0.072	0.040	32.600	0.149	0.149	0.000	0.000	0.000	0.000
219	A	221	ASP	-1	-0.718	-0.815	35.982	-7.914	-7.914	0.000	0.000	0.000	0.000
220	A	222	SER	0	-0.071	-0.035	38.591	0.033	0.033	0.000	0.000	0.000	0.000
221	A	223	ILE	0	-0.049	-0.025	33.969	-0.004	-0.004	0.000	0.000	0.000	0.000
222	A	224	VAL	0	-0.040	-0.022	35.233	0.045	0.045	0.000	0.000	0.000	0.000
223	A	225	ASP	-1	-0.844	-0.927	37.840	-7.401	-7.401	0.000	0.000	0.000	0.000
224	A	226	ASP	-1	-0.894	-0.938	41.710	-7.177	-7.177	0.000	0.000	0.000	0.000
225	A	227	LEU	0	0.005	-0.005	35.772	0.019	0.019	0.000	0.000	0.000	0.000
226	A	228	ALA	0	0.021	0.018	39.636	-0.024	-0.024	0.000	0.000	0.000	0.000
227	A	229	ASN	0	-0.010	-0.013	40.851	0.120	0.120	0.000	0.000	0.000	0.000
228	A	230	LYS	1	0.721	0.844	41.132	7.405	7.405	0.000	0.000	0.000	0.000
229	A	231	VAL	0	-0.076	-0.033	37.449	0.015	0.015	0.000	0.000	0.000	0.000
230	A	232	GLY	0	-0.002	0.012	40.841	-0.007	-0.007	0.000	0.000	0.000	0.000
231	A	233	ALA	0	-0.054	-0.019	39.303	-0.015	-0.015	0.000	0.000	0.000	0.000
232	A	234	TYR	0	-0.029	-0.016	41.385	0.091	0.091	0.000	0.000	0.000	0.000
233	A	235	LEU	0	-0.052	-0.015	41.139	-0.171	-0.171	0.000	0.000	0.000	0.000
234	A	236	GLU	-1	-0.872	-0.937	42.519	-6.653	-6.653	0.000	0.000	0.000	0.000
235	A	237	PRO	0	-0.027	-0.028	42.460	-0.195	-0.195	0.000	0.000	0.000	0.000
236	A	238	VAL	0	-0.019	-0.010	38.335	-0.031	-0.031	0.000	0.000	0.000	0.000
237	A	239	GLY	0	-0.022	0.015	40.944	-0.033	-0.033	0.000	0.000	0.000	0.000
238	A	240	LEU	0	-0.046	-0.040	42.274	-0.077	-0.077	0.000	0.000	0.000	0.000
239	A	241	GLY	0	-0.019	-0.020	43.182	-0.143	-0.143	0.000	0.000	0.000	0.000
240	A	242	ASN	0	-0.026	-0.001	37.195	0.070	0.070	0.000	0.000	0.000	0.000
241	A	243	GLU	-1	-0.875	-0.947	40.827	-7.082	-7.082	0.000	0.000	0.000	0.000
242	A	244	LEU	0	-0.038	-0.012	35.106	-0.224	-0.224	0.000	0.000	0.000	0.000
243	A	245	TYR	0	0.020	0.006	37.528	0.242	0.242	0.000	0.000	0.000	0.000
244	A	246	PHE	0	0.040	0.003	37.657	-0.350	-0.350	0.000	0.000	0.000	0.000
245	A	247	ILE	0	-0.014	-0.015	36.822	0.065	0.065	0.000	0.000	0.000	0.000
246	A	248	ASP	-1	-0.786	-0.880	40.078	-7.386	-7.386	0.000	0.000	0.000	0.000
247	A	249	CYS	0	-0.036	-0.014	36.307	-0.345	-0.345	0.000	0.000	0.000	0.000
248	A	250	ASN	0	-0.089	-0.052	38.231	-0.216	-0.216	0.000	0.000	0.000	0.000
249	A	251	ALA	0	0.006	0.008	39.124	0.045	0.045	0.000	0.000	0.000	0.000
250	A	252	ASN	0	0.014	0.005	35.154	-0.363	-0.363	0.000	0.000	0.000	0.000
251	A	253	PRO	0	0.037	0.031	35.396	-0.269	-0.269	0.000	0.000	0.000	0.000
252	A	254	GLN	0	-0.070	-0.054	35.533	-0.072	-0.072	0.000	0.000	0.000	0.000
253	A	255	GLY	0	0.067	0.047	35.089	0.100	0.100	0.000	0.000	0.000	0.000
254	A	256	SER	0	-0.073	-0.047	30.192	-0.201	-0.201	0.000	0.000	0.000	0.000
255	A	257	ALA	0	0.060	0.045	30.408	0.316	0.316	0.000	0.000	0.000	0.000
256	A	258	SER	0	-0.089	-0.053	28.410	-0.403	-0.403	0.000	0.000	0.000	0.000
257	A	259	PHE	0	0.071	0.034	25.926	0.319	0.319	0.000	0.000	0.000	0.000
258	A	260	THR	0	-0.044	-0.025	26.604	-0.387	-0.387	0.000	0.000	0.000	0.000
259	A	261	PHE	0	0.027	0.017	24.173	0.170	0.170	0.000	0.000	0.000	0.000
260	A	262	ASP	-1	-0.787	-0.873	25.435	-10.078	-10.078	0.000	0.000	0.000	0.000
261	A	263	ASN	0	-0.043	-0.056	23.314	0.022	0.022	0.000	0.000	0.000	0.000
262	A	264	GLY	0	-0.012	0.003	24.541	-0.164	-0.164	0.000	0.000	0.000	0.000
263	A	265	ALA	0	-0.022	0.000	21.884	-0.127	-0.127	0.000	0.000	0.000	0.000
264	A	266	LYS	1	0.939	0.963	23.603	10.714	10.714	0.000	0.000	0.000	0.000
265	A	267	ILE	0	-0.025	0.011	20.114	-0.412	-0.412	0.000	0.000	0.000	0.000
266	A	268	THR	0	-0.058	-0.039	23.966	0.739	0.739	0.000	0.000	0.000	0.000
267	A	269	VAL	0	0.025	0.019	24.606	-0.572	-0.572	0.000	0.000	0.000	0.000
268	A	270	PRO	0	-0.011	0.001	26.354	0.413	0.413	0.000	0.000	0.000	0.000
269	A	271	LEU	0	0.015	-0.002	29.380	-0.151	-0.151	0.000	0.000	0.000	0.000
270	A	272	SER	0	0.041	0.025	30.441	0.016	0.016	0.000	0.000	0.000	0.000
271	A	273	GLU	-1	-0.768	-0.834	24.557	-12.524	-12.524	0.000	0.000	0.000	0.000
272	A	274	PHE	0	-0.021	-0.014	28.990	-0.225	-0.225	0.000	0.000	0.000	0.000
273	A	275	VAL	0	0.054	0.036	31.954	0.286	0.286	0.000	0.000	0.000	0.000
274	A	276	LEU	0	-0.013	0.007	29.010	-0.289	-0.289	0.000	0.000	0.000	0.000
275	A	277	GLN	0	-0.005	-0.019	31.912	0.465	0.465	0.000	0.000	0.000	0.000
276	A	278	SER	0	-0.029	-0.031	32.060	-0.080	-0.080	0.000	0.000	0.000	0.000
277	A	279	THR	0	-0.024	0.008	34.318	-0.094	-0.094	0.000	0.000	0.000	0.000
278	A	280	ALA	0	-0.011	-0.003	37.204	0.073	0.073	0.000	0.000	0.000	0.000
279	A	281	ASN	0	-0.021	-0.017	40.620	0.002	0.002	0.000	0.000	0.000	0.000
280	A	282	ALA	0	0.033	0.024	40.749	0.161	0.161	0.000	0.000	0.000	0.000
281	A	284	VAL	0	0.007	0.007	33.777	0.183	0.183	0.000	0.000	0.000	0.000
282	A	285	TRP	0	0.022	0.007	34.839	-0.211	-0.211	0.000	0.000	0.000	0.000
283	A	286	GLY	0	-0.021	-0.016	30.807	-0.133	-0.133	0.000	0.000	0.000	0.000
284	A	287	LEU	0	-0.048	-0.015	30.153	-0.429	-0.429	0.000	0.000	0.000	0.000
285	A	288	GLN	0	0.011	-0.002	32.418	0.473	0.473	0.000	0.000	0.000	0.000
286	A	289	SER	0	0.019	-0.021	33.650	-0.191	-0.191	0.000	0.000	0.000	0.000
287	A	290	SER	0	-0.002	-0.022	32.254	-0.095	-0.095	0.000	0.000	0.000	0.000
288	A	291	ASP	-1	-0.854	-0.920	33.914	-8.430	-8.430	0.000	0.000	0.000	0.000
289	A	292	ARG	1	0.866	0.916	37.336	7.491	7.491	0.000	0.000	0.000	0.000
290	A	293	GLN	0	-0.028	-0.013	34.336	-0.028	-0.028	0.000	0.000	0.000	0.000
291	A	294	ASN	0	-0.089	-0.030	35.280	-0.015	-0.015	0.000	0.000	0.000	0.000
292	A	295	VAL	0	-0.020	0.010	30.323	-0.195	-0.195	0.000	0.000	0.000	0.000
293	A	296	PRO	0	0.008	0.002	28.017	0.213	0.213	0.000	0.000	0.000	0.000
294	A	297	PRO	0	0.020	0.001	29.437	-0.129	-0.129	0.000	0.000	0.000	0.000
295	A	298	ILE	0	-0.018	0.002	24.468	-0.395	-0.395	0.000	0.000	0.000	0.000
296	A	299	LEU	0	-0.023	-0.016	23.244	0.386	0.386	0.000	0.000	0.000	0.000
297	A	300	GLY	0	0.092	0.050	22.455	-0.555	-0.555	0.000	0.000	0.000	0.000
298	A	301	ASP	-1	-0.841	-0.951	20.235	-14.983	-14.983	0.000	0.000	0.000	0.000
299	A	302	ASN	0	-0.098	-0.048	21.830	-0.573	-0.573	0.000	0.000	0.000	0.000
300	A	303	PHE	0	0.008	0.007	20.481	0.136	0.136	0.000	0.000	0.000	0.000
301	A	304	LEU	0	0.017	-0.002	17.245	-0.433	-0.433	0.000	0.000	0.000	0.000
302	A	305	ARG	1	0.820	0.894	18.049	12.531	12.531	0.000	0.000	0.000	0.000
303	A	306	HIS	1	0.764	0.868	19.873	13.234	13.234	0.000	0.000	0.000	0.000
304	A	307	ALA	0	0.045	0.038	18.219	0.272	0.272	0.000	0.000	0.000	0.000
305	A	308	TYR	0	-0.020	-0.003	8.825	-1.635	-1.635	0.000	0.000	0.000	0.000
306	A	309	VAL	0	0.000	0.002	13.403	0.771	0.771	0.000	0.000	0.000	0.000
307	A	310	VAL	0	-0.014	-0.012	9.120	-1.815	-1.815	0.000	0.000	0.000	0.000
308	A	311	PHE	0	0.058	0.032	11.567	1.620	1.620	0.000	0.000	0.000	0.000
309	A	312	ASN	0	-0.011	-0.026	10.963	-2.174	-2.174	0.000	0.000	0.000	0.000
310	A	313	LEU	0	0.038	0.018	12.359	1.421	1.421	0.000	0.000	0.000	0.000
311	A	314	ASP	-1	-0.796	-0.869	11.965	-21.630	-21.630	0.000	0.000	0.000	0.000
312	A	315	LYS	1	0.744	0.850	14.206	17.512	17.512	0.000	0.000	0.000	0.000
313	A	316	GLU	-1	-0.848	-0.908	15.919	-13.513	-13.513	0.000	0.000	0.000	0.000
314	A	317	THR	0	-0.021	-0.010	15.642	0.388	0.388	0.000	0.000	0.000	0.000
315	A	318	VAL	0	0.011	0.002	15.347	-1.105	-1.105	0.000	0.000	0.000	0.000
316	A	319	SER	0	-0.034	-0.007	13.671	1.043	1.043	0.000	0.000	0.000	0.000
317	A	320	LEU	0	0.014	0.010	15.117	-0.960	-0.960	0.000	0.000	0.000	0.000
318	A	321	ALA	0	0.029	0.012	16.352	0.300	0.300	0.000	0.000	0.000	0.000
319	A	322	GLN	0	0.054	0.037	18.138	-0.148	-0.148	0.000	0.000	0.000	0.000
320	A	323	VAL	0	-0.030	-0.009	15.651	-0.673	-0.673	0.000	0.000	0.000	0.000
321	A	324	LYS	1	0.873	0.937	16.762	17.504	17.504	0.000	0.000	0.000	0.000
322	A	325	TYR	0	-0.009	-0.033	16.619	-0.638	-0.638	0.000	0.000	0.000	0.000
323	A	326	THR	0	-0.013	-0.008	15.231	0.742	0.742	0.000	0.000	0.000	0.000
324	A	327	SER	0	0.018	0.013	14.968	-1.147	-1.147	0.000	0.000	0.000	0.000
325	A	328	ALA	0	-0.009	0.007	13.714	-1.311	-1.311	0.000	0.000	0.000	0.000
326	A	329	SER	0	-0.034	-0.054	8.843	-1.849	-1.849	0.000	0.000	0.000	0.000
327	A	330	SER	0	-0.030	-0.036	10.036	1.965	1.965	0.000	0.000	0.000	0.000
329	A	332	SER	0	-0.059	-0.018	5.524	3.131	3.131	0.000	0.000	0.000	0.000

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