FMO DATABASE

FMODB ID: 246NR

Calculation Name: 2C4J-A-Xray547

Preferred Name: Glutathione S-transferase Mu 2

Target Type: SINGLE PROTEIN

Ligand Name: l-gamma-glutamyl-s-[(2s)-2-hydroxy-2-phenylethyl]-l-cysteinylglycine

Ligand 3-letter code: GSO

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2C4J

Chain ID: A

ChEMBL ID: CHEMBL4589

UniProt ID: P28161

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	217
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2849280.219525
FMO2-HF: Nuclear repulsion	2759134.673077
FMO2-HF: Total energy	-90145.546448
FMO2-MP2: Total energy	-90407.027944

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.
-97.379	-87.482	8.313	-7.293	-10.915	-0.083

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 : 0.824 / q_NPA : 0.915

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	THR	0	-0.030	-0.012	2.819	-4.866	-2.643	0.334	-1.125	-1.431	-0.007
4	A	5	LEU	0	0.013	0.011	5.263	4.272	4.326	-0.001	-0.005	-0.048	0.000
26	A	27	SER	0	-0.001	-0.004	2.797	-11.041	-8.514	0.837	-1.365	-1.999	-0.014
27	A	28	TYR	0	-0.083	-0.067	2.541	-16.252	-13.620	2.983	-2.599	-3.016	-0.025
28	A	29	GLU	-1	-0.894	-0.939	2.497	-65.359	-62.901	4.160	-2.196	-4.421	-0.037
29	A	30	GLU	-1	-0.859	-0.929	4.068	-22.368	-22.365	0.000	-0.003	0.000	0.000
5	A	6	GLY	0	0.020	0.010	8.088	0.092	0.092	0.000	0.000	0.000	0.000
6	A	7	TYR	0	0.018	-0.014	11.001	1.813	1.813	0.000	0.000	0.000	0.000
7	A	8	TRP	0	0.036	0.013	13.894	-0.321	-0.321	0.000	0.000	0.000	0.000
8	A	9	ASN	0	-0.031	-0.010	15.732	-1.530	-1.530	0.000	0.000	0.000	0.000
9	A	10	ILE	0	-0.005	-0.010	16.697	0.793	0.793	0.000	0.000	0.000	0.000
10	A	11	ARG	1	0.758	0.884	17.261	12.134	12.134	0.000	0.000	0.000	0.000
11	A	12	GLY	0	-0.018	-0.014	18.181	-0.626	-0.626	0.000	0.000	0.000	0.000
12	A	13	LEU	0	-0.016	-0.026	18.562	0.255	0.255	0.000	0.000	0.000	0.000
13	A	14	ALA	0	0.021	0.012	13.595	-0.369	-0.369	0.000	0.000	0.000	0.000
14	A	15	HIS	0	0.029	0.029	14.562	-1.636	-1.636	0.000	0.000	0.000	0.000
15	A	16	SER	0	0.048	0.024	16.044	-0.722	-0.722	0.000	0.000	0.000	0.000
16	A	17	ILE	0	0.007	0.002	11.354	-0.380	-0.380	0.000	0.000	0.000	0.000
17	A	18	ARG	1	0.824	0.894	11.121	19.356	19.356	0.000	0.000	0.000	0.000
18	A	19	LEU	0	0.011	0.014	11.835	-0.899	-0.899	0.000	0.000	0.000	0.000
19	A	20	LEU	0	0.012	0.012	13.993	-0.048	-0.048	0.000	0.000	0.000	0.000
20	A	21	LEU	0	-0.034	-0.008	7.605	-0.848	-0.848	0.000	0.000	0.000	0.000
21	A	22	GLU	-1	-0.795	-0.881	9.586	-27.691	-27.691	0.000	0.000	0.000	0.000
22	A	23	TYR	0	-0.004	-0.008	11.147	0.580	0.580	0.000	0.000	0.000	0.000
23	A	24	THR	0	-0.043	-0.040	11.083	0.026	0.026	0.000	0.000	0.000	0.000
24	A	25	ASP	-1	-0.843	-0.883	10.237	-22.512	-22.512	0.000	0.000	0.000	0.000
25	A	26	SER	0	-0.016	-0.006	6.505	-3.462	-3.462	0.000	0.000	0.000	0.000
30	A	31	LYS	1	0.818	0.913	7.548	23.217	23.217	0.000	0.000	0.000	0.000
31	A	32	LYS	1	0.960	0.981	9.763	23.358	23.358	0.000	0.000	0.000	0.000
32	A	33	TYR	0	-0.042	-0.036	12.938	0.205	0.205	0.000	0.000	0.000	0.000
33	A	34	THR	0	0.006	-0.008	16.398	0.279	0.279	0.000	0.000	0.000	0.000
34	A	35	MET	0	-0.066	-0.010	19.758	0.164	0.164	0.000	0.000	0.000	0.000
35	A	36	GLY	0	0.052	0.022	23.162	0.068	0.068	0.000	0.000	0.000	0.000
36	A	37	ASP	-1	-0.850	-0.923	26.649	-11.006	-11.006	0.000	0.000	0.000	0.000
37	A	38	ALA	0	0.011	0.024	29.529	0.033	0.033	0.000	0.000	0.000	0.000
38	A	39	PRO	0	-0.027	-0.019	32.811	0.081	0.081	0.000	0.000	0.000	0.000
39	A	40	ASP	-1	-0.874	-0.954	30.730	-9.899	-9.899	0.000	0.000	0.000	0.000
40	A	41	TYR	0	-0.022	-0.017	27.719	-0.148	-0.148	0.000	0.000	0.000	0.000
41	A	42	ASP	-1	-0.811	-0.897	26.581	-12.198	-12.198	0.000	0.000	0.000	0.000
42	A	43	ARG	1	0.933	0.944	23.159	11.564	11.564	0.000	0.000	0.000	0.000
43	A	44	SER	0	0.019	0.021	22.400	-0.852	-0.852	0.000	0.000	0.000	0.000
44	A	45	GLN	0	0.004	-0.009	15.885	0.085	0.085	0.000	0.000	0.000	0.000
45	A	46	TRP	0	0.036	0.020	15.676	-0.884	-0.884	0.000	0.000	0.000	0.000
46	A	47	LEU	0	-0.012	-0.019	19.035	-0.410	-0.410	0.000	0.000	0.000	0.000
47	A	48	ASN	0	0.005	0.011	21.227	0.371	0.371	0.000	0.000	0.000	0.000
48	A	49	GLU	-1	-0.811	-0.878	14.317	-20.798	-20.798	0.000	0.000	0.000	0.000
49	A	50	LYS	1	0.913	0.986	17.599	13.047	13.047	0.000	0.000	0.000	0.000
50	A	51	PHE	0	0.016	-0.016	18.360	-0.447	-0.447	0.000	0.000	0.000	0.000
51	A	52	LYS	1	0.868	0.934	17.767	15.137	15.137	0.000	0.000	0.000	0.000
52	A	53	LEU	0	-0.006	0.007	12.166	-0.672	-0.672	0.000	0.000	0.000	0.000
53	A	54	GLY	0	-0.021	-0.004	13.986	-1.162	-1.162	0.000	0.000	0.000	0.000
54	A	55	LEU	0	-0.022	-0.016	13.596	-0.371	-0.371	0.000	0.000	0.000	0.000
55	A	56	ASP	-1	-0.858	-0.927	17.376	-15.507	-15.507	0.000	0.000	0.000	0.000
56	A	57	PHE	0	-0.001	0.000	19.846	0.872	0.872	0.000	0.000	0.000	0.000
57	A	58	PRO	0	-0.023	-0.007	18.561	-0.491	-0.491	0.000	0.000	0.000	0.000
58	A	59	ASN	0	-0.019	-0.019	17.946	0.943	0.943	0.000	0.000	0.000	0.000
59	A	60	LEU	0	-0.014	0.018	14.896	-1.207	-1.207	0.000	0.000	0.000	0.000
60	A	61	PRO	0	-0.028	-0.020	13.937	0.999	0.999	0.000	0.000	0.000	0.000
61	A	62	TYR	0	0.007	-0.015	9.778	0.356	0.356	0.000	0.000	0.000	0.000
62	A	63	LEU	0	-0.002	0.001	7.748	-1.282	-1.282	0.000	0.000	0.000	0.000
63	A	64	ILE	0	-0.009	-0.003	7.432	2.244	2.244	0.000	0.000	0.000	0.000
64	A	65	ASP	-1	-0.774	-0.860	6.494	-44.706	-44.706	0.000	0.000	0.000	0.000
65	A	66	GLY	0	0.037	0.023	6.641	2.824	2.824	0.000	0.000	0.000	0.000
66	A	67	THR	0	-0.006	-0.010	7.876	1.585	1.585	0.000	0.000	0.000	0.000
67	A	68	HIS	0	-0.005	-0.001	11.297	3.004	3.004	0.000	0.000	0.000	0.000
68	A	69	LYS	1	0.911	0.959	10.943	22.049	22.049	0.000	0.000	0.000	0.000
69	A	70	ILE	0	0.011	0.020	13.038	1.632	1.632	0.000	0.000	0.000	0.000
70	A	71	THR	0	-0.029	-0.019	14.089	-0.916	-0.916	0.000	0.000	0.000	0.000
71	A	72	GLN	0	0.050	0.018	16.810	0.464	0.464	0.000	0.000	0.000	0.000
72	A	73	SER	0	0.043	0.015	16.768	-0.529	-0.529	0.000	0.000	0.000	0.000
73	A	74	ASN	0	0.065	0.032	17.415	-1.050	-1.050	0.000	0.000	0.000	0.000
74	A	75	ALA	0	0.011	0.016	18.460	-0.077	-0.077	0.000	0.000	0.000	0.000
75	A	76	ILE	0	-0.034	-0.016	12.383	-0.654	-0.654	0.000	0.000	0.000	0.000
76	A	77	LEU	0	-0.014	-0.007	14.276	-0.998	-0.998	0.000	0.000	0.000	0.000
77	A	78	ARG	1	0.792	0.845	16.141	12.540	12.540	0.000	0.000	0.000	0.000
78	A	79	TYR	0	-0.110	-0.071	9.928	1.238	1.238	0.000	0.000	0.000	0.000
79	A	80	ILE	0	0.017	0.000	10.456	-0.435	-0.435	0.000	0.000	0.000	0.000
80	A	81	ALA	0	0.023	0.020	12.839	-0.043	-0.043	0.000	0.000	0.000	0.000
81	A	82	ARG	1	0.965	0.980	16.288	16.598	16.598	0.000	0.000	0.000	0.000
82	A	83	LYS	1	0.820	0.907	7.186	33.727	33.727	0.000	0.000	0.000	0.000
83	A	84	HIS	0	-0.033	-0.028	10.085	-1.409	-1.409	0.000	0.000	0.000	0.000
84	A	85	ASN	0	0.006	0.018	15.363	0.776	0.776	0.000	0.000	0.000	0.000
85	A	86	LEU	0	-0.002	0.003	15.884	0.601	0.601	0.000	0.000	0.000	0.000
86	A	87	CYS	0	-0.023	-0.016	19.395	-0.353	-0.353	0.000	0.000	0.000	0.000
87	A	88	GLY	0	0.021	0.005	22.133	0.159	0.159	0.000	0.000	0.000	0.000
88	A	89	GLU	-1	-0.893	-0.925	25.360	-12.013	-12.013	0.000	0.000	0.000	0.000
89	A	90	SER	0	-0.049	-0.046	27.669	0.336	0.336	0.000	0.000	0.000	0.000
90	A	91	GLU	-1	-0.843	-0.931	30.837	-9.482	-9.482	0.000	0.000	0.000	0.000
91	A	92	LYS	1	0.924	0.949	32.957	8.229	8.229	0.000	0.000	0.000	0.000
92	A	93	GLU	-1	-0.817	-0.871	28.615	-10.454	-10.454	0.000	0.000	0.000	0.000
93	A	94	GLN	0	0.045	0.016	27.512	-0.129	-0.129	0.000	0.000	0.000	0.000
94	A	95	ILE	0	0.015	0.011	29.304	-0.083	-0.083	0.000	0.000	0.000	0.000
95	A	96	ARG	1	0.746	0.864	30.952	9.506	9.506	0.000	0.000	0.000	0.000
96	A	97	GLU	-1	-0.842	-0.921	24.023	-12.880	-12.880	0.000	0.000	0.000	0.000
97	A	98	ASP	-1	-0.798	-0.895	27.223	-11.529	-11.529	0.000	0.000	0.000	0.000
98	A	99	ILE	0	-0.034	-0.003	28.631	0.038	0.038	0.000	0.000	0.000	0.000
99	A	100	LEU	0	-0.010	-0.006	28.484	0.032	0.032	0.000	0.000	0.000	0.000
100	A	101	GLU	-1	-0.817	-0.884	23.209	-13.182	-13.182	0.000	0.000	0.000	0.000
101	A	102	ASN	0	-0.071	-0.044	26.302	-0.255	-0.255	0.000	0.000	0.000	0.000
102	A	103	GLN	0	0.027	0.024	28.756	0.176	0.176	0.000	0.000	0.000	0.000
103	A	104	PHE	0	0.026	-0.003	26.586	0.091	0.091	0.000	0.000	0.000	0.000
104	A	105	MET	0	-0.020	-0.001	22.579	-0.248	-0.248	0.000	0.000	0.000	0.000
105	A	106	ASP	-1	-0.863	-0.933	27.226	-9.653	-9.653	0.000	0.000	0.000	0.000
106	A	107	SER	0	-0.015	-0.019	29.961	0.135	0.135	0.000	0.000	0.000	0.000
107	A	108	ARG	1	0.813	0.905	21.748	13.198	13.198	0.000	0.000	0.000	0.000
108	A	109	MET	0	-0.043	-0.025	27.824	-0.088	-0.088	0.000	0.000	0.000	0.000
109	A	110	GLN	0	-0.011	-0.002	29.524	0.166	0.166	0.000	0.000	0.000	0.000
110	A	111	LEU	0	0.037	0.030	28.591	0.092	0.092	0.000	0.000	0.000	0.000
111	A	112	ALA	0	0.001	-0.004	27.180	0.029	0.029	0.000	0.000	0.000	0.000
112	A	113	LYS	1	0.935	0.965	29.122	8.631	8.631	0.000	0.000	0.000	0.000
113	A	114	LEU	0	0.016	0.016	32.227	0.128	0.128	0.000	0.000	0.000	0.000
114	A	115	CYS	0	-0.044	-0.013	30.025	0.144	0.144	0.000	0.000	0.000	0.000
115	A	116	TYR	0	-0.039	-0.019	24.806	-0.299	-0.299	0.000	0.000	0.000	0.000
116	A	117	ASP	-1	-0.867	-0.915	31.826	-8.099	-8.099	0.000	0.000	0.000	0.000
117	A	118	PRO	0	-0.016	-0.024	35.616	0.046	0.046	0.000	0.000	0.000	0.000
118	A	119	ASP	-1	-0.832	-0.899	37.864	-7.052	-7.052	0.000	0.000	0.000	0.000
119	A	120	PHE	0	-0.002	-0.008	34.474	0.110	0.110	0.000	0.000	0.000	0.000
120	A	121	GLU	-1	-0.844	-0.934	38.134	-7.781	-7.781	0.000	0.000	0.000	0.000
121	A	122	LYS	1	0.813	0.893	40.919	7.056	7.056	0.000	0.000	0.000	0.000
122	A	123	LEU	0	0.034	0.024	38.960	0.071	0.071	0.000	0.000	0.000	0.000
123	A	124	LYS	1	0.821	0.916	37.775	7.844	7.844	0.000	0.000	0.000	0.000
124	A	125	PRO	0	-0.006	-0.015	39.462	-0.069	-0.069	0.000	0.000	0.000	0.000
125	A	126	GLU	-1	-0.903	-0.938	41.595	-7.160	-7.160	0.000	0.000	0.000	0.000
126	A	127	TYR	0	-0.045	-0.046	32.701	-0.084	-0.084	0.000	0.000	0.000	0.000
127	A	128	LEU	0	-0.027	-0.023	37.110	-0.095	-0.095	0.000	0.000	0.000	0.000
128	A	129	GLN	0	-0.031	-0.009	39.674	0.039	0.039	0.000	0.000	0.000	0.000
129	A	130	ALA	0	0.045	0.027	39.606	0.056	0.056	0.000	0.000	0.000	0.000
130	A	131	LEU	0	-0.035	-0.004	34.135	-0.103	-0.103	0.000	0.000	0.000	0.000
131	A	132	PRO	0	0.019	-0.009	37.653	-0.139	-0.139	0.000	0.000	0.000	0.000
132	A	133	GLU	-1	-0.926	-0.958	40.150	-7.246	-7.246	0.000	0.000	0.000	0.000
133	A	134	MET	0	-0.037	0.007	33.778	-0.215	-0.215	0.000	0.000	0.000	0.000
134	A	135	LEU	0	0.013	0.001	33.051	-0.204	-0.204	0.000	0.000	0.000	0.000
135	A	136	LYS	1	0.970	0.997	36.190	7.021	7.021	0.000	0.000	0.000	0.000
136	A	137	LEU	0	-0.049	-0.022	37.389	0.026	0.026	0.000	0.000	0.000	0.000
137	A	138	TYR	0	0.036	-0.009	31.409	-0.090	-0.090	0.000	0.000	0.000	0.000
138	A	139	SER	0	-0.043	-0.028	34.553	-0.021	-0.021	0.000	0.000	0.000	0.000
139	A	140	GLN	0	-0.008	-0.022	36.394	0.184	0.184	0.000	0.000	0.000	0.000
140	A	141	PHE	0	0.003	0.009	32.438	0.082	0.082	0.000	0.000	0.000	0.000
141	A	142	LEU	0	0.020	0.037	30.859	-0.080	-0.080	0.000	0.000	0.000	0.000
142	A	143	GLY	0	0.022	0.012	34.234	0.040	0.040	0.000	0.000	0.000	0.000
143	A	144	LYS	1	0.909	0.933	36.745	7.797	7.797	0.000	0.000	0.000	0.000
144	A	145	GLN	0	0.022	0.034	32.256	-0.155	-0.155	0.000	0.000	0.000	0.000
145	A	146	PRO	0	-0.026	0.009	29.421	-0.018	-0.018	0.000	0.000	0.000	0.000
146	A	147	TRP	0	0.048	0.015	24.632	-0.425	-0.425	0.000	0.000	0.000	0.000
147	A	148	PHE	0	0.021	-0.005	27.515	0.417	0.417	0.000	0.000	0.000	0.000
148	A	149	LEU	0	-0.036	-0.010	25.798	0.371	0.371	0.000	0.000	0.000	0.000
149	A	150	GLY	0	0.015	0.013	29.120	0.166	0.166	0.000	0.000	0.000	0.000
150	A	151	ASP	-1	-0.876	-0.969	29.762	-9.701	-9.701	0.000	0.000	0.000	0.000
151	A	152	LYS	1	0.715	0.853	22.604	12.702	12.702	0.000	0.000	0.000	0.000
152	A	153	ILE	0	-0.019	0.007	20.996	0.056	0.056	0.000	0.000	0.000	0.000
153	A	154	THR	0	-0.016	-0.023	21.132	-0.353	-0.353	0.000	0.000	0.000	0.000
154	A	155	PHE	0	0.025	-0.013	18.547	-0.190	-0.190	0.000	0.000	0.000	0.000
155	A	156	VAL	0	0.013	0.013	19.994	-0.097	-0.097	0.000	0.000	0.000	0.000
156	A	157	ASP	-1	-0.732	-0.865	22.690	-11.773	-11.773	0.000	0.000	0.000	0.000
157	A	158	PHE	0	0.015	-0.006	16.615	0.013	0.013	0.000	0.000	0.000	0.000
158	A	159	ILE	0	-0.067	-0.034	20.552	-0.159	-0.159	0.000	0.000	0.000	0.000
159	A	160	ALA	0	0.020	0.019	22.486	0.278	0.278	0.000	0.000	0.000	0.000
160	A	161	TYR	0	-0.060	-0.051	20.828	0.078	0.078	0.000	0.000	0.000	0.000
161	A	162	ASP	-1	-0.744	-0.842	20.937	-13.560	-13.560	0.000	0.000	0.000	0.000
162	A	163	VAL	0	-0.029	-0.013	23.056	0.225	0.225	0.000	0.000	0.000	0.000
163	A	164	LEU	0	0.006	0.012	26.425	0.456	0.456	0.000	0.000	0.000	0.000
164	A	165	GLU	-1	-0.792	-0.866	24.985	-11.729	-11.729	0.000	0.000	0.000	0.000
165	A	166	ARG	1	0.818	0.885	21.368	13.175	13.175	0.000	0.000	0.000	0.000
166	A	167	ASN	0	0.011	0.006	27.187	0.499	0.499	0.000	0.000	0.000	0.000
167	A	168	GLN	0	0.020	0.004	29.593	0.481	0.481	0.000	0.000	0.000	0.000
168	A	169	VAL	0	-0.084	-0.038	26.727	0.144	0.144	0.000	0.000	0.000	0.000
169	A	170	PHE	0	-0.034	-0.025	30.135	0.178	0.178	0.000	0.000	0.000	0.000
170	A	171	GLU	-1	-0.876	-0.941	32.453	-7.787	-7.787	0.000	0.000	0.000	0.000
171	A	172	PRO	0	-0.003	-0.002	34.154	-0.038	-0.038	0.000	0.000	0.000	0.000
172	A	173	SER	0	0.043	0.027	35.162	-0.132	-0.132	0.000	0.000	0.000	0.000
173	A	174	CYS	0	-0.063	-0.011	34.284	0.037	0.037	0.000	0.000	0.000	0.000
174	A	175	LEU	0	0.021	-0.007	30.696	0.061	0.061	0.000	0.000	0.000	0.000
175	A	176	ASP	-1	-0.874	-0.922	35.451	-8.212	-8.212	0.000	0.000	0.000	0.000
176	A	177	ALA	0	-0.050	-0.017	38.400	0.137	0.137	0.000	0.000	0.000	0.000
177	A	178	PHE	0	-0.027	-0.015	36.380	0.136	0.136	0.000	0.000	0.000	0.000
178	A	179	PRO	0	0.041	0.015	36.031	-0.275	-0.275	0.000	0.000	0.000	0.000
179	A	180	ASN	0	0.001	0.000	35.093	-0.184	-0.184	0.000	0.000	0.000	0.000
180	A	181	LEU	0	0.010	0.006	31.872	-0.333	-0.333	0.000	0.000	0.000	0.000
181	A	182	LYS	1	0.871	0.928	31.101	8.326	8.326	0.000	0.000	0.000	0.000
182	A	183	ASP	-1	-0.919	-0.968	31.260	-9.078	-9.078	0.000	0.000	0.000	0.000
183	A	184	PHE	0	-0.061	-0.030	25.286	-0.292	-0.292	0.000	0.000	0.000	0.000
184	A	185	ILE	0	-0.017	-0.001	26.407	-0.473	-0.473	0.000	0.000	0.000	0.000
185	A	186	SER	0	-0.016	-0.003	26.288	-0.484	-0.484	0.000	0.000	0.000	0.000
186	A	187	ARG	1	0.864	0.937	26.986	9.886	9.886	0.000	0.000	0.000	0.000
187	A	188	PHE	0	0.029	0.008	19.022	-0.416	-0.416	0.000	0.000	0.000	0.000
188	A	189	GLU	-1	-0.840	-0.931	22.207	-12.625	-12.625	0.000	0.000	0.000	0.000
189	A	190	GLY	0	-0.025	-0.006	22.775	-0.267	-0.267	0.000	0.000	0.000	0.000
190	A	191	LEU	0	-0.048	-0.007	20.451	-0.021	-0.021	0.000	0.000	0.000	0.000
191	A	192	GLU	-1	-0.931	-0.965	19.855	-14.356	-14.356	0.000	0.000	0.000	0.000
192	A	193	LYS	1	0.838	0.898	14.193	19.217	19.217	0.000	0.000	0.000	0.000
193	A	194	ILE	0	0.004	0.021	15.948	-0.921	-0.921	0.000	0.000	0.000	0.000
194	A	195	SER	0	0.018	0.008	18.011	-0.063	-0.063	0.000	0.000	0.000	0.000
195	A	196	ALA	0	-0.017	-0.019	16.530	0.181	0.181	0.000	0.000	0.000	0.000
196	A	197	TYR	0	0.027	0.009	12.325	0.243	0.243	0.000	0.000	0.000	0.000
197	A	198	MET	0	-0.018	-0.006	15.506	-0.119	-0.119	0.000	0.000	0.000	0.000
198	A	199	LYS	1	0.888	0.961	18.803	13.262	13.262	0.000	0.000	0.000	0.000
199	A	200	SER	0	-0.027	-0.013	14.805	-0.287	-0.287	0.000	0.000	0.000	0.000
200	A	201	SER	0	-0.021	-0.025	16.048	-0.007	-0.007	0.000	0.000	0.000	0.000
201	A	202	ARG	1	0.803	0.895	5.710	32.823	32.823	0.000	0.000	0.000	0.000
202	A	203	PHE	0	0.028	0.030	13.814	-0.551	-0.551	0.000	0.000	0.000	0.000
203	A	204	LEU	0	-0.022	-0.009	15.180	0.530	0.530	0.000	0.000	0.000	0.000
204	A	205	PRO	0	-0.023	-0.010	17.557	0.186	0.186	0.000	0.000	0.000	0.000
205	A	206	ARG	1	0.929	0.970	20.798	12.646	12.646	0.000	0.000	0.000	0.000
206	A	207	PRO	0	0.041	0.034	20.568	-0.611	-0.611	0.000	0.000	0.000	0.000
207	A	208	VAL	0	0.024	0.005	21.841	-0.625	-0.625	0.000	0.000	0.000	0.000
208	A	209	PHE	0	-0.015	-0.024	23.044	-0.499	-0.499	0.000	0.000	0.000	0.000
209	A	210	SER	0	0.010	-0.010	23.170	-0.182	-0.182	0.000	0.000	0.000	0.000
210	A	211	LYS	1	0.845	0.885	24.296	12.103	12.103	0.000	0.000	0.000	0.000
211	A	212	MET	0	0.009	0.016	26.942	0.119	0.119	0.000	0.000	0.000	0.000
212	A	213	ALA	0	-0.018	0.016	28.297	0.279	0.279	0.000	0.000	0.000	0.000
213	A	214	VAL	0	0.021	0.025	30.052	0.013	0.013	0.000	0.000	0.000	0.000
214	A	215	TRP	0	0.004	0.003	28.503	-0.090	-0.090	0.000	0.000	0.000	0.000
215	A	216	GLY	0	0.047	0.012	27.961	-0.231	-0.231	0.000	0.000	0.000	0.000
216	A	217	ASN	0	-0.061	-0.035	26.174	-0.555	-0.555	0.000	0.000	0.000	0.000
217	A	218	LYS	0	0.035	0.009	25.991	-1.606	-1.606	0.000	0.000	0.000	0.000

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