FMO DATABASE

FMODB ID: 4Q2VN

Calculation Name: 2A2R-A-Xray547

Preferred Name: Glutathione S-transferase Pi

Target Type: SINGLE PROTEIN

Ligand Name: 2-amino-5-[1-(carboxylatomethylcarbamoyl)-2-nitrososulfanyl-ethyl]amino-5-oxo-pentanoate | 2-(n-morpholino)-ethanesulfonic acid | carbonate ion | calcium ion

Ligand 3-letter code: GSN | MES | CO3 | CA

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2A2R

Chain ID: A

ChEMBL ID: CHEMBL3902

UniProt ID: P09211

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	210
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2456486.215352
FMO2-HF: Nuclear repulsion	2374713.054225
FMO2-HF: Total energy	-81773.161127
FMO2-MP2: Total energy	-82012.103583

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:0:MET)

Summations of interaction energy for fragment #1(A:0:MET)

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.
-57.117	-54.623	0.316	-1.042	-1.768	-0.005

Interaction energy analysis for fragmet #1(A:0:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.832 / q_NPA : 0.907

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	2	PRO	0	0.007	0.027	3.223	-6.923	-5.097	0.105	-0.914	-1.016	-0.004
30	A	29	LYS	1	0.875	0.938	2.899	35.393	36.061	0.211	-0.128	-0.752	-0.001
4	A	3	TYR	0	0.042	0.024	5.905	3.116	3.116	0.000	0.000	0.000	0.000
5	A	4	THR	0	-0.057	-0.039	5.551	-5.386	-5.386	0.000	0.000	0.000	0.000
6	A	5	VAL	0	0.011	0.018	7.736	2.404	2.404	0.000	0.000	0.000	0.000
7	A	6	VAL	0	0.007	0.003	9.932	-0.840	-0.840	0.000	0.000	0.000	0.000
8	A	7	TYR	0	0.041	0.004	12.071	1.600	1.600	0.000	0.000	0.000	0.000
9	A	8	PHE	0	0.040	0.034	14.855	-0.410	-0.410	0.000	0.000	0.000	0.000
10	A	9	PRO	0	-0.014	0.005	16.538	-0.430	-0.430	0.000	0.000	0.000	0.000
11	A	10	VAL	0	0.000	0.000	17.461	0.739	0.739	0.000	0.000	0.000	0.000
12	A	11	ARG	1	0.873	0.951	18.392	11.716	11.716	0.000	0.000	0.000	0.000
13	A	12	GLY	0	0.050	0.019	19.590	-0.553	-0.553	0.000	0.000	0.000	0.000
14	A	13	ARG	1	0.772	0.831	21.177	11.711	11.711	0.000	0.000	0.000	0.000
15	A	14	CYS	0	-0.015	-0.004	16.004	-0.580	-0.580	0.000	0.000	0.000	0.000
16	A	15	ALA	0	0.009	0.023	17.630	-0.717	-0.717	0.000	0.000	0.000	0.000
17	A	16	ALA	0	0.041	0.023	19.616	-0.388	-0.388	0.000	0.000	0.000	0.000
18	A	17	LEU	0	0.007	0.000	14.988	-0.134	-0.134	0.000	0.000	0.000	0.000
19	A	18	ARG	1	0.807	0.872	13.647	17.548	17.548	0.000	0.000	0.000	0.000
20	A	19	MET	0	-0.015	0.009	15.991	-0.297	-0.297	0.000	0.000	0.000	0.000
21	A	20	LEU	0	-0.026	0.007	17.208	-0.045	-0.045	0.000	0.000	0.000	0.000
22	A	21	LEU	0	0.003	-0.005	11.870	-0.228	-0.228	0.000	0.000	0.000	0.000
23	A	22	ALA	0	0.028	0.020	15.273	-0.587	-0.587	0.000	0.000	0.000	0.000
24	A	23	ASP	-1	-0.809	-0.872	16.342	-13.899	-13.899	0.000	0.000	0.000	0.000
25	A	24	GLN	0	-0.020	-0.016	17.002	0.161	0.161	0.000	0.000	0.000	0.000
26	A	25	GLY	0	-0.094	-0.036	15.496	-0.479	-0.479	0.000	0.000	0.000	0.000
27	A	26	GLN	0	-0.030	-0.016	12.047	-2.735	-2.735	0.000	0.000	0.000	0.000
28	A	27	SER	0	0.000	-0.003	6.375	-1.204	-1.204	0.000	0.000	0.000	0.000
29	A	28	TRP	0	-0.047	-0.054	7.008	-2.110	-2.110	0.000	0.000	0.000	0.000
31	A	30	GLU	-1	-0.718	-0.823	5.879	-19.430	-19.430	0.000	0.000	0.000	0.000
32	A	31	GLU	-1	-0.900	-0.953	6.912	-29.474	-29.474	0.000	0.000	0.000	0.000
33	A	32	VAL	0	0.000	-0.005	9.270	1.494	1.494	0.000	0.000	0.000	0.000
34	A	33	VAL	0	0.016	0.009	12.478	0.382	0.382	0.000	0.000	0.000	0.000
35	A	34	THR	0	0.032	0.007	15.332	0.689	0.689	0.000	0.000	0.000	0.000
36	A	35	VAL	0	0.043	0.001	18.050	-0.029	-0.029	0.000	0.000	0.000	0.000
37	A	36	GLU	-1	-0.848	-0.917	21.185	-11.026	-11.026	0.000	0.000	0.000	0.000
38	A	37	THR	0	-0.017	-0.019	15.634	0.067	0.067	0.000	0.000	0.000	0.000
39	A	38	TRP	0	-0.044	-0.025	18.582	-0.235	-0.235	0.000	0.000	0.000	0.000
40	A	39	GLN	0	-0.087	-0.048	20.837	0.473	0.473	0.000	0.000	0.000	0.000
41	A	40	GLU	-1	-0.902	-0.940	20.082	-11.955	-11.955	0.000	0.000	0.000	0.000
42	A	41	GLY	0	-0.008	0.007	22.517	0.173	0.173	0.000	0.000	0.000	0.000
43	A	42	SER	0	-0.010	-0.003	19.490	-0.323	-0.323	0.000	0.000	0.000	0.000
44	A	43	LEU	0	0.036	0.012	14.502	-0.248	-0.248	0.000	0.000	0.000	0.000
45	A	44	LYS	1	0.896	0.954	18.015	11.238	11.238	0.000	0.000	0.000	0.000
46	A	45	ALA	0	0.001	-0.009	20.997	0.122	0.122	0.000	0.000	0.000	0.000
47	A	46	SER	0	-0.068	-0.034	17.233	-0.259	-0.259	0.000	0.000	0.000	0.000
48	A	47	CYS	0	-0.058	-0.024	17.967	-0.808	-0.808	0.000	0.000	0.000	0.000
49	A	48	LEU	0	0.004	0.011	19.579	0.622	0.622	0.000	0.000	0.000	0.000
50	A	49	TYR	0	0.016	-0.004	21.986	0.364	0.364	0.000	0.000	0.000	0.000
51	A	50	GLY	0	0.025	0.030	23.064	0.378	0.378	0.000	0.000	0.000	0.000
52	A	51	GLN	0	-0.055	-0.042	22.025	0.152	0.152	0.000	0.000	0.000	0.000
53	A	52	LEU	0	0.026	0.031	15.997	-0.630	-0.630	0.000	0.000	0.000	0.000
54	A	53	PRO	0	-0.048	-0.030	16.464	0.764	0.764	0.000	0.000	0.000	0.000
55	A	54	LYS	1	0.928	0.975	12.122	21.533	21.533	0.000	0.000	0.000	0.000
56	A	55	PHE	0	-0.003	-0.011	11.664	-0.686	-0.686	0.000	0.000	0.000	0.000
57	A	56	GLN	0	-0.013	-0.005	7.891	2.984	2.984	0.000	0.000	0.000	0.000
58	A	57	ASP	-1	-0.803	-0.898	9.207	-27.483	-27.483	0.000	0.000	0.000	0.000
59	A	58	GLY	0	0.027	0.009	6.952	1.442	1.442	0.000	0.000	0.000	0.000
60	A	59	ASP	-1	-0.948	-0.974	8.015	-23.923	-23.923	0.000	0.000	0.000	0.000
61	A	60	LEU	0	0.004	0.015	10.702	2.209	2.209	0.000	0.000	0.000	0.000
62	A	61	THR	0	-0.033	-0.023	12.547	-1.172	-1.172	0.000	0.000	0.000	0.000
63	A	62	LEU	0	-0.043	-0.019	13.909	1.461	1.461	0.000	0.000	0.000	0.000
64	A	63	TYR	0	0.056	0.008	15.927	-0.516	-0.516	0.000	0.000	0.000	0.000
65	A	64	GLN	0	0.025	0.014	18.675	0.278	0.278	0.000	0.000	0.000	0.000
66	A	65	SER	0	0.074	0.035	19.766	-0.291	-0.291	0.000	0.000	0.000	0.000
67	A	66	ASN	0	-0.010	-0.022	20.620	-0.480	-0.480	0.000	0.000	0.000	0.000
68	A	67	THR	0	0.015	0.017	19.566	0.301	0.301	0.000	0.000	0.000	0.000
69	A	68	ILE	0	-0.006	0.006	15.284	-0.275	-0.275	0.000	0.000	0.000	0.000
70	A	69	LEU	0	-0.004	0.000	17.840	-0.540	-0.540	0.000	0.000	0.000	0.000
71	A	70	ARG	1	0.760	0.865	20.114	11.304	11.304	0.000	0.000	0.000	0.000
72	A	71	HIS	0	-0.095	-0.056	14.394	1.303	1.303	0.000	0.000	0.000	0.000
73	A	72	LEU	0	0.031	0.011	13.367	-0.174	-0.174	0.000	0.000	0.000	0.000
74	A	73	GLY	0	0.020	0.003	17.368	0.055	0.055	0.000	0.000	0.000	0.000
75	A	74	ARG	1	0.892	0.964	20.460	14.118	14.118	0.000	0.000	0.000	0.000
76	A	75	THR	0	-0.017	-0.016	15.574	0.546	0.546	0.000	0.000	0.000	0.000
77	A	76	LEU	0	-0.004	-0.006	15.160	-0.247	-0.247	0.000	0.000	0.000	0.000
78	A	77	GLY	0	-0.001	0.016	19.167	0.447	0.447	0.000	0.000	0.000	0.000
79	A	78	LEU	0	-0.060	-0.018	20.161	0.614	0.614	0.000	0.000	0.000	0.000
80	A	79	TYR	0	-0.058	-0.057	23.757	-0.051	-0.051	0.000	0.000	0.000	0.000
81	A	80	GLY	0	0.051	0.034	26.418	0.395	0.395	0.000	0.000	0.000	0.000
82	A	81	LYS	1	0.860	0.930	28.795	8.796	8.796	0.000	0.000	0.000	0.000
83	A	82	ASP	-1	-0.851	-0.921	31.303	-9.131	-9.131	0.000	0.000	0.000	0.000
84	A	83	GLN	0	0.028	-0.007	32.165	0.055	0.055	0.000	0.000	0.000	0.000
85	A	84	GLN	0	-0.024	0.007	33.442	0.124	0.124	0.000	0.000	0.000	0.000
86	A	85	GLU	-1	-0.831	-0.936	32.425	-9.613	-9.613	0.000	0.000	0.000	0.000
87	A	86	ALA	0	0.005	0.010	29.622	-0.134	-0.134	0.000	0.000	0.000	0.000
88	A	87	ALA	0	0.021	0.007	30.740	-0.136	-0.136	0.000	0.000	0.000	0.000
89	A	88	LEU	0	-0.005	0.003	33.314	0.091	0.091	0.000	0.000	0.000	0.000
90	A	89	VAL	0	0.010	0.001	27.343	-0.017	-0.017	0.000	0.000	0.000	0.000
91	A	90	ASP	-1	-0.814	-0.889	28.159	-11.359	-11.359	0.000	0.000	0.000	0.000
92	A	91	MET	0	-0.009	0.000	30.229	0.074	0.074	0.000	0.000	0.000	0.000
93	A	92	VAL	0	-0.006	-0.001	30.752	0.114	0.114	0.000	0.000	0.000	0.000
94	A	93	ASN	0	-0.002	-0.009	26.021	-0.355	-0.355	0.000	0.000	0.000	0.000
95	A	94	ASP	-1	-0.842	-0.912	29.150	-10.575	-10.575	0.000	0.000	0.000	0.000
96	A	95	GLY	0	0.050	0.027	31.141	0.127	0.127	0.000	0.000	0.000	0.000
97	A	96	VAL	0	-0.021	-0.015	28.218	0.136	0.136	0.000	0.000	0.000	0.000
98	A	97	GLU	-1	-0.760	-0.830	26.930	-11.333	-11.333	0.000	0.000	0.000	0.000
99	A	98	ASP	-1	-0.873	-0.939	29.723	-8.810	-8.810	0.000	0.000	0.000	0.000
100	A	99	LEU	0	-0.078	-0.025	32.886	0.262	0.262	0.000	0.000	0.000	0.000
101	A	100	ARG	1	0.820	0.891	25.116	11.877	11.877	0.000	0.000	0.000	0.000
102	A	101	CYS	0	-0.018	-0.021	29.927	-0.065	-0.065	0.000	0.000	0.000	0.000
103	A	102	LYS	1	0.875	0.944	31.338	8.579	8.579	0.000	0.000	0.000	0.000
104	A	103	TYR	0	0.038	0.029	28.408	-0.007	-0.007	0.000	0.000	0.000	0.000
105	A	104	ILE	0	-0.018	-0.015	26.513	-0.006	-0.006	0.000	0.000	0.000	0.000
106	A	105	SER	0	-0.009	0.001	30.493	0.096	0.096	0.000	0.000	0.000	0.000
107	A	106	LEU	0	0.009	0.028	33.891	0.146	0.146	0.000	0.000	0.000	0.000
108	A	107	ILE	0	-0.015	-0.010	29.257	0.129	0.129	0.000	0.000	0.000	0.000
109	A	108	TYR	0	-0.037	-0.027	25.748	-0.105	-0.105	0.000	0.000	0.000	0.000
110	A	109	THR	0	-0.111	-0.058	31.997	0.130	0.130	0.000	0.000	0.000	0.000
111	A	110	ASN	0	-0.015	-0.011	35.459	0.257	0.257	0.000	0.000	0.000	0.000
112	A	111	TYR	0	0.016	-0.005	34.580	0.160	0.160	0.000	0.000	0.000	0.000
113	A	112	GLU	-1	-0.808	-0.903	37.742	-7.872	-7.872	0.000	0.000	0.000	0.000
114	A	113	ALA	0	-0.011	0.001	40.901	0.158	0.158	0.000	0.000	0.000	0.000
115	A	114	GLY	0	0.035	0.022	40.771	0.087	0.087	0.000	0.000	0.000	0.000
116	A	115	LYS	1	0.859	0.938	37.169	8.050	8.050	0.000	0.000	0.000	0.000
117	A	116	ASP	-1	-0.856	-0.927	40.622	-6.903	-6.903	0.000	0.000	0.000	0.000
118	A	117	ASP	-1	-0.857	-0.929	44.048	-6.593	-6.593	0.000	0.000	0.000	0.000
119	A	118	TYR	0	-0.061	-0.056	34.651	-0.013	-0.013	0.000	0.000	0.000	0.000
120	A	119	VAL	0	0.010	-0.009	39.338	-0.079	-0.079	0.000	0.000	0.000	0.000
121	A	120	LYS	1	0.847	0.920	41.411	6.635	6.635	0.000	0.000	0.000	0.000
122	A	121	ALA	0	-0.024	-0.013	41.829	0.080	0.080	0.000	0.000	0.000	0.000
123	A	122	LEU	0	-0.008	0.011	36.396	-0.035	-0.035	0.000	0.000	0.000	0.000
124	A	123	PRO	0	0.043	0.009	39.954	-0.126	-0.126	0.000	0.000	0.000	0.000
125	A	124	GLY	0	-0.013	-0.008	42.219	-0.013	-0.013	0.000	0.000	0.000	0.000
126	A	125	GLN	0	-0.054	-0.033	37.704	-0.164	-0.164	0.000	0.000	0.000	0.000
127	A	126	LEU	0	0.029	0.023	35.271	-0.218	-0.218	0.000	0.000	0.000	0.000
128	A	127	LYS	1	1.007	1.003	38.432	6.743	6.743	0.000	0.000	0.000	0.000
129	A	128	PRO	0	-0.004	0.003	38.417	0.063	0.063	0.000	0.000	0.000	0.000
130	A	129	PHE	0	0.034	0.020	33.752	-0.028	-0.028	0.000	0.000	0.000	0.000
131	A	130	GLU	-1	-0.728	-0.854	37.281	-7.940	-7.940	0.000	0.000	0.000	0.000
132	A	131	THR	0	-0.080	-0.047	39.955	0.170	0.170	0.000	0.000	0.000	0.000
133	A	132	LEU	0	0.014	0.019	36.251	0.078	0.078	0.000	0.000	0.000	0.000
134	A	133	LEU	0	-0.005	0.005	34.761	-0.013	-0.013	0.000	0.000	0.000	0.000
135	A	134	SER	0	-0.110	-0.081	38.575	0.134	0.134	0.000	0.000	0.000	0.000
136	A	135	GLN	0	-0.033	-0.020	41.219	0.029	0.029	0.000	0.000	0.000	0.000
137	A	136	ASN	0	-0.025	-0.008	35.382	0.169	0.169	0.000	0.000	0.000	0.000
138	A	137	GLN	0	0.041	0.023	38.345	0.041	0.041	0.000	0.000	0.000	0.000
139	A	138	GLY	0	0.031	0.013	40.419	-0.024	-0.024	0.000	0.000	0.000	0.000
140	A	139	GLY	0	0.068	0.033	38.160	0.077	0.077	0.000	0.000	0.000	0.000
141	A	140	LYS	1	0.770	0.892	37.557	7.622	7.622	0.000	0.000	0.000	0.000
142	A	141	THR	0	0.004	-0.001	34.034	-0.134	-0.134	0.000	0.000	0.000	0.000
143	A	142	PHE	0	-0.026	0.000	28.910	-0.291	-0.291	0.000	0.000	0.000	0.000
144	A	143	ILE	0	-0.007	0.003	30.649	0.355	0.355	0.000	0.000	0.000	0.000
145	A	144	VAL	0	-0.031	-0.018	31.905	0.302	0.302	0.000	0.000	0.000	0.000
146	A	145	GLY	0	0.052	0.047	32.298	-0.279	-0.279	0.000	0.000	0.000	0.000
147	A	146	ASP	-1	-0.876	-0.946	33.484	-9.017	-9.017	0.000	0.000	0.000	0.000
148	A	147	GLN	0	-0.061	-0.035	26.949	0.147	0.147	0.000	0.000	0.000	0.000
149	A	148	ILE	0	-0.052	-0.006	24.394	0.152	0.152	0.000	0.000	0.000	0.000
150	A	149	SER	0	0.017	-0.028	25.571	-0.336	-0.336	0.000	0.000	0.000	0.000
151	A	150	PHE	0	0.018	-0.022	22.153	-0.243	-0.243	0.000	0.000	0.000	0.000
152	A	151	ALA	0	0.007	0.010	23.519	-0.107	-0.107	0.000	0.000	0.000	0.000
153	A	152	ASP	-1	-0.729	-0.815	26.633	-10.654	-10.654	0.000	0.000	0.000	0.000
154	A	153	TYR	0	0.001	-0.023	22.325	0.074	0.074	0.000	0.000	0.000	0.000
155	A	154	ASN	0	-0.002	-0.025	24.495	-0.006	-0.006	0.000	0.000	0.000	0.000
156	A	155	LEU	0	0.027	0.018	25.544	0.231	0.231	0.000	0.000	0.000	0.000
157	A	156	LEU	0	-0.004	-0.004	25.096	0.258	0.258	0.000	0.000	0.000	0.000
158	A	157	ASP	-1	-0.823	-0.906	24.095	-12.192	-12.192	0.000	0.000	0.000	0.000
159	A	158	LEU	0	-0.006	0.009	26.251	0.262	0.262	0.000	0.000	0.000	0.000
160	A	159	LEU	0	0.012	0.007	29.288	0.355	0.355	0.000	0.000	0.000	0.000
161	A	160	LEU	0	-0.010	-0.002	26.221	0.237	0.237	0.000	0.000	0.000	0.000
162	A	161	ILE	0	-0.040	-0.022	26.741	0.174	0.174	0.000	0.000	0.000	0.000
163	A	162	HIS	0	-0.024	-0.004	29.642	0.446	0.446	0.000	0.000	0.000	0.000
164	A	163	GLU	-1	-0.729	-0.857	33.017	-8.133	-8.133	0.000	0.000	0.000	0.000
165	A	164	VAL	0	-0.067	-0.023	29.657	0.135	0.135	0.000	0.000	0.000	0.000
166	A	165	LEU	0	-0.043	0.000	32.941	0.218	0.218	0.000	0.000	0.000	0.000
167	A	166	ALA	0	-0.050	-0.053	34.917	0.282	0.282	0.000	0.000	0.000	0.000
168	A	167	PRO	0	0.000	0.005	36.782	0.006	0.006	0.000	0.000	0.000	0.000
169	A	168	GLY	0	0.053	0.032	38.302	0.222	0.222	0.000	0.000	0.000	0.000
170	A	169	CYS	0	-0.138	-0.056	36.922	0.083	0.083	0.000	0.000	0.000	0.000
171	A	170	LEU	0	-0.018	-0.040	34.386	0.029	0.029	0.000	0.000	0.000	0.000
172	A	171	ASP	-1	-0.910	-0.943	39.095	-7.436	-7.436	0.000	0.000	0.000	0.000
173	A	172	ALA	0	-0.075	-0.036	42.515	0.170	0.170	0.000	0.000	0.000	0.000
174	A	173	PHE	0	-0.082	-0.039	39.611	0.105	0.105	0.000	0.000	0.000	0.000
175	A	174	PRO	0	0.070	0.027	39.809	-0.227	-0.227	0.000	0.000	0.000	0.000
176	A	175	LEU	0	-0.061	-0.030	39.286	-0.155	-0.155	0.000	0.000	0.000	0.000
177	A	176	LEU	0	0.021	-0.008	35.093	-0.282	-0.282	0.000	0.000	0.000	0.000
178	A	177	SER	0	0.004	0.020	35.075	-0.370	-0.370	0.000	0.000	0.000	0.000
179	A	178	ALA	0	-0.001	-0.011	35.578	-0.230	-0.230	0.000	0.000	0.000	0.000
180	A	179	TYR	0	-0.080	-0.060	30.239	-0.238	-0.238	0.000	0.000	0.000	0.000
181	A	180	VAL	0	0.054	0.020	30.509	-0.402	-0.402	0.000	0.000	0.000	0.000
182	A	181	GLY	0	0.002	0.019	30.659	-0.348	-0.348	0.000	0.000	0.000	0.000
183	A	182	ARG	1	0.811	0.889	31.517	9.064	9.064	0.000	0.000	0.000	0.000
184	A	183	LEU	0	-0.012	-0.012	27.508	-0.350	-0.350	0.000	0.000	0.000	0.000
185	A	184	SER	0	0.002	-0.022	26.838	-0.585	-0.585	0.000	0.000	0.000	0.000
186	A	185	ALA	0	-0.037	-0.015	27.448	-0.200	-0.200	0.000	0.000	0.000	0.000
187	A	186	ARG	1	0.846	0.920	23.638	12.816	12.816	0.000	0.000	0.000	0.000
188	A	187	PRO	0	-0.005	-0.005	23.995	-0.341	-0.341	0.000	0.000	0.000	0.000
189	A	188	LYS	1	0.920	0.967	17.095	17.346	17.346	0.000	0.000	0.000	0.000
190	A	189	LEU	0	0.042	0.024	20.357	-0.482	-0.482	0.000	0.000	0.000	0.000
191	A	190	LYS	1	0.963	0.989	22.087	11.236	11.236	0.000	0.000	0.000	0.000
192	A	191	ALA	0	-0.029	-0.016	20.369	0.195	0.195	0.000	0.000	0.000	0.000
193	A	192	PHE	0	0.014	0.009	15.462	0.067	0.067	0.000	0.000	0.000	0.000
194	A	193	LEU	0	0.011	0.009	19.566	-0.007	-0.007	0.000	0.000	0.000	0.000
195	A	194	ALA	0	-0.020	-0.005	22.599	0.388	0.388	0.000	0.000	0.000	0.000
196	A	195	SER	0	-0.036	-0.023	18.136	-0.158	-0.158	0.000	0.000	0.000	0.000
197	A	196	PRO	0	0.007	-0.024	17.854	0.149	0.149	0.000	0.000	0.000	0.000
198	A	197	GLU	-1	-0.920	-0.951	13.077	-21.109	-21.109	0.000	0.000	0.000	0.000
199	A	198	TYR	0	0.010	0.009	16.498	0.223	0.223	0.000	0.000	0.000	0.000
200	A	199	VAL	0	-0.032	-0.022	19.348	0.515	0.515	0.000	0.000	0.000	0.000
201	A	200	ASN	0	-0.014	-0.020	19.222	0.791	0.791	0.000	0.000	0.000	0.000
202	A	201	LEU	0	-0.022	0.018	15.888	0.118	0.118	0.000	0.000	0.000	0.000
203	A	202	PRO	0	0.025	0.024	20.254	0.359	0.359	0.000	0.000	0.000	0.000
204	A	203	ILE	0	0.058	0.016	22.565	-0.567	-0.567	0.000	0.000	0.000	0.000
205	A	204	ASN	0	-0.005	-0.028	23.860	-0.602	-0.602	0.000	0.000	0.000	0.000
206	A	205	GLY	0	0.007	-0.005	24.086	-0.043	-0.043	0.000	0.000	0.000	0.000
207	A	206	ASN	0	-0.044	-0.040	24.811	-0.074	-0.074	0.000	0.000	0.000	0.000
208	A	207	GLY	0	-0.008	0.003	27.619	0.312	0.312	0.000	0.000	0.000	0.000
209	A	208	LYS	1	0.819	0.912	29.226	8.651	8.651	0.000	0.000	0.000	0.000
210	A	209	GLN	-1	-0.768	-0.867	29.069	-9.710	-9.710	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:MET)