FMO DATABASE

FMODB ID: 4G9MN

Calculation Name: 4V4E-N-Xray547

Preferred Name:

Target Type:

Ligand Name: 2-amino-5,6-dimercapto-7-methyl-3,7,8a,9-tetrahydro-8-oxa-1,3,9,10-tetraaza-anthracen-4-one guanosine dinucleotide | iron/sulfur cluster | benzene-1,2,4,5-tetrol | molybdenum(iv) ion | calcium ion

Ligand 3-letter code: MGD | SF4 | BTT | 4MO | CA

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4V4E

Chain ID: N

ChEMBL ID:

UniProt ID: P80563

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	274
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3626617.364263
FMO2-HF: Nuclear repulsion	3512454.588689
FMO2-HF: Total energy	-114162.775575
FMO2-MP2: Total energy	-114479.838261

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:1:MET)

Summations of interaction energy for fragment #1(A:1: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.
-186.721	-180.498	5.431	-3.707	-7.945	-0.036

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.813 / 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	3	GLN	0	0.030	0.018	2.747	7.819	10.246	0.161	-0.758	-1.830	-0.001
4	A	4	TYR	0	0.057	0.021	4.991	1.409	1.467	-0.001	-0.007	-0.050	0.000
88	A	88	GLU	-1	-0.922	-0.966	2.325	-59.232	-57.045	3.335	-1.794	-3.727	-0.017
89	A	89	ASP	-1	-0.815	-0.899	2.582	-42.687	-41.206	1.937	-1.143	-2.275	-0.018
90	A	90	GLY	0	0.019	-0.010	4.937	2.929	2.999	-0.001	-0.005	-0.063	0.000
5	A	5	TYR	0	0.006	0.003	7.024	-0.919	-0.919	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.033	-0.009	11.244	0.840	0.840	0.000	0.000	0.000	0.000
7	A	7	VAL	0	0.011	0.018	15.069	0.088	0.088	0.000	0.000	0.000	0.000
8	A	8	ILE	0	-0.004	-0.004	18.169	0.309	0.309	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.817	-0.923	21.616	-11.276	-11.276	0.000	0.000	0.000	0.000
10	A	10	VAL	0	0.008	-0.002	24.854	0.363	0.363	0.000	0.000	0.000	0.000
11	A	11	ALA	0	-0.033	-0.014	27.392	0.408	0.408	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.863	0.949	26.543	11.751	11.751	0.000	0.000	0.000	0.000
13	A	13	CYS	0	-0.072	-0.008	28.024	0.099	0.099	0.000	0.000	0.000	0.000
14	A	14	GLN	0	0.015	-0.013	29.843	0.447	0.447	0.000	0.000	0.000	0.000
15	A	15	ASP	-1	-0.770	-0.878	31.703	-8.771	-8.771	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.023	0.006	31.830	0.040	0.040	0.000	0.000	0.000	0.000
17	A	17	ASN	0	-0.048	-0.039	30.579	-0.053	-0.053	0.000	0.000	0.000	0.000
18	A	18	ASN	0	-0.005	-0.003	29.191	0.146	0.146	0.000	0.000	0.000	0.000
19	A	19	CYS	-1	-0.831	-0.868	25.060	-11.464	-11.464	0.000	0.000	0.000	0.000
20	A	20	PHE	0	0.000	-0.011	26.317	-0.114	-0.114	0.000	0.000	0.000	0.000
21	A	21	MET	0	-0.010	-0.013	28.020	0.085	0.085	0.000	0.000	0.000	0.000
22	A	22	GLY	0	0.038	0.009	26.711	0.072	0.072	0.000	0.000	0.000	0.000
23	A	23	CYS	0	-0.062	-0.025	24.026	-0.427	-0.427	0.000	0.000	0.000	0.000
24	A	24	MET	0	-0.017	-0.015	25.853	0.135	0.135	0.000	0.000	0.000	0.000
25	A	25	ASP	-1	-0.879	-0.920	28.866	-10.409	-10.409	0.000	0.000	0.000	0.000
26	A	26	GLU	-1	-0.784	-0.867	22.920	-12.845	-12.845	0.000	0.000	0.000	0.000
27	A	27	HIS	0	0.025	0.007	21.681	0.024	0.024	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.828	-0.874	26.790	-8.800	-8.800	0.000	0.000	0.000	0.000
29	A	29	LEU	0	-0.002	-0.011	30.485	0.224	0.224	0.000	0.000	0.000	0.000
30	A	30	ASN	0	-0.077	-0.025	27.015	0.349	0.349	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-0.946	-0.963	26.458	-10.451	-10.451	0.000	0.000	0.000	0.000
32	A	32	TRP	0	-0.018	-0.022	21.400	-0.293	-0.293	0.000	0.000	0.000	0.000
33	A	33	PRO	0	0.040	0.004	21.830	-0.478	-0.478	0.000	0.000	0.000	0.000
34	A	34	GLY	0	-0.026	-0.008	18.791	-0.474	-0.474	0.000	0.000	0.000	0.000
35	A	35	TYR	0	-0.113	-0.083	14.682	-0.330	-0.330	0.000	0.000	0.000	0.000
36	A	36	THR	0	-0.055	-0.064	18.897	0.002	0.002	0.000	0.000	0.000	0.000
37	A	37	ALA	0	0.062	0.061	22.330	0.046	0.046	0.000	0.000	0.000	0.000
38	A	38	SER	0	0.081	0.056	25.688	-0.368	-0.368	0.000	0.000	0.000	0.000
39	A	39	MET	0	-0.035	-0.019	26.009	0.087	0.087	0.000	0.000	0.000	0.000
40	A	40	GLN	0	0.027	0.032	28.404	0.355	0.355	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.839	0.872	31.308	8.419	8.419	0.000	0.000	0.000	0.000
42	A	42	GLY	0	-0.021	-0.016	33.352	0.160	0.160	0.000	0.000	0.000	0.000
43	A	43	HIS	0	-0.031	-0.012	28.039	-0.268	-0.268	0.000	0.000	0.000	0.000
44	A	44	ARG	1	0.923	0.961	27.911	9.464	9.464	0.000	0.000	0.000	0.000
45	A	45	TRP	0	0.021	0.002	22.713	-0.312	-0.312	0.000	0.000	0.000	0.000
46	A	46	MET	0	-0.020	0.023	22.633	-0.685	-0.685	0.000	0.000	0.000	0.000
47	A	47	ASN	0	-0.028	-0.029	24.402	0.699	0.699	0.000	0.000	0.000	0.000
48	A	48	ILE	0	-0.011	-0.013	26.419	-0.345	-0.345	0.000	0.000	0.000	0.000
49	A	49	GLU	-1	-0.870	-0.916	28.006	-9.452	-9.452	0.000	0.000	0.000	0.000
50	A	50	ARG	1	0.836	0.890	29.959	8.391	8.391	0.000	0.000	0.000	0.000
51	A	51	ARG	1	0.788	0.875	33.250	8.722	8.722	0.000	0.000	0.000	0.000
52	A	52	GLU	-1	-0.936	-0.961	35.094	-7.480	-7.480	0.000	0.000	0.000	0.000
53	A	53	ARG	1	0.673	0.777	34.988	8.500	8.500	0.000	0.000	0.000	0.000
54	A	54	GLY	0	0.037	0.030	39.573	0.070	0.070	0.000	0.000	0.000	0.000
55	A	55	THR	0	-0.023	-0.020	43.026	0.016	0.016	0.000	0.000	0.000	0.000
56	A	56	TYR	0	0.004	0.023	46.434	-0.008	-0.008	0.000	0.000	0.000	0.000
57	A	57	PRO	0	-0.044	-0.032	48.426	0.107	0.107	0.000	0.000	0.000	0.000
58	A	58	ARG	1	0.804	0.886	45.545	6.236	6.236	0.000	0.000	0.000	0.000
59	A	59	ASN	0	0.005	0.025	42.983	0.021	0.021	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.778	-0.869	37.735	-8.230	-8.230	0.000	0.000	0.000	0.000
61	A	61	ILE	0	0.011	0.003	36.100	0.025	0.025	0.000	0.000	0.000	0.000
62	A	62	ASN	0	-0.006	0.015	32.040	-0.299	-0.299	0.000	0.000	0.000	0.000
63	A	63	TYR	0	0.043	0.003	30.648	0.100	0.100	0.000	0.000	0.000	0.000
64	A	64	ARG	1	0.927	0.964	24.482	11.041	11.041	0.000	0.000	0.000	0.000
65	A	65	PRO	0	0.020	-0.004	23.830	0.019	0.019	0.000	0.000	0.000	0.000
66	A	66	THR	0	0.011	0.022	22.467	-0.442	-0.442	0.000	0.000	0.000	0.000
67	A	67	PRO	0	0.062	0.042	18.716	0.438	0.438	0.000	0.000	0.000	0.000
68	A	68	CYS	-1	-0.811	-0.815	17.275	-15.864	-15.864	0.000	0.000	0.000	0.000
69	A	69	MET	0	0.013	-0.008	16.520	-0.478	-0.478	0.000	0.000	0.000	0.000
70	A	70	HIS	0	-0.012	-0.105	11.880	-1.991	-1.991	0.000	0.000	0.000	0.000
71	A	71	CYS	0	-0.043	-0.010	11.422	-1.103	-1.103	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.830	-0.899	8.451	-25.370	-25.370	0.000	0.000	0.000	0.000
73	A	73	ASN	0	-0.107	-0.049	9.785	-0.637	-0.637	0.000	0.000	0.000	0.000
74	A	74	ALA	0	0.062	0.026	12.568	1.286	1.286	0.000	0.000	0.000	0.000
75	A	75	PRO	0	-0.008	-0.014	14.606	0.128	0.128	0.000	0.000	0.000	0.000
76	A	76	CYS	0	0.027	0.012	17.750	0.014	0.014	0.000	0.000	0.000	0.000
77	A	77	VAL	0	-0.003	0.011	11.718	0.181	0.181	0.000	0.000	0.000	0.000
78	A	78	ALA	0	-0.047	-0.018	15.164	0.295	0.295	0.000	0.000	0.000	0.000
79	A	79	LYS	1	0.928	0.953	16.188	12.275	12.275	0.000	0.000	0.000	0.000
80	A	80	GLY	0	0.060	0.046	18.461	0.572	0.572	0.000	0.000	0.000	0.000
81	A	81	ASN	0	-0.077	-0.049	19.771	0.350	0.350	0.000	0.000	0.000	0.000
82	A	82	GLY	0	0.013	0.006	16.671	0.314	0.314	0.000	0.000	0.000	0.000
83	A	83	ALA	0	-0.028	-0.009	17.663	-0.223	-0.223	0.000	0.000	0.000	0.000
84	A	84	VAL	0	0.005	0.001	15.273	0.075	0.075	0.000	0.000	0.000	0.000
85	A	85	TYR	0	-0.020	-0.006	10.508	-0.521	-0.521	0.000	0.000	0.000	0.000
86	A	86	GLN	0	0.014	0.002	7.104	0.443	0.443	0.000	0.000	0.000	0.000
87	A	87	ARG	1	0.729	0.813	6.895	26.251	26.251	0.000	0.000	0.000	0.000
91	A	91	ILE	0	-0.030	0.001	6.694	2.936	2.936	0.000	0.000	0.000	0.000
92	A	92	VAL	0	-0.026	-0.013	10.090	-0.382	-0.382	0.000	0.000	0.000	0.000
93	A	93	LEU	0	-0.002	-0.004	12.598	1.042	1.042	0.000	0.000	0.000	0.000
94	A	94	ILE	0	0.018	0.005	14.829	-0.038	-0.038	0.000	0.000	0.000	0.000
95	A	95	ASP	-1	-0.829	-0.906	17.372	-14.278	-14.278	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.011	-0.011	18.630	0.570	0.570	0.000	0.000	0.000	0.000
97	A	97	GLU	-1	-0.848	-0.925	21.923	-10.552	-10.552	0.000	0.000	0.000	0.000
98	A	98	LYS	1	0.815	0.899	18.415	14.456	14.456	0.000	0.000	0.000	0.000
99	A	99	ALA	0	0.019	0.009	21.609	0.219	0.219	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.826	0.932	23.442	10.671	10.671	0.000	0.000	0.000	0.000
101	A	101	GLY	0	-0.053	-0.031	27.066	0.055	0.055	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.839	0.929	23.402	11.569	11.569	0.000	0.000	0.000	0.000
103	A	103	LYS	1	0.865	0.940	27.056	8.431	8.431	0.000	0.000	0.000	0.000
104	A	104	GLU	-1	-0.858	-0.945	27.030	-10.037	-10.037	0.000	0.000	0.000	0.000
105	A	105	LEU	0	-0.018	-0.003	21.450	-0.299	-0.299	0.000	0.000	0.000	0.000
106	A	106	LEU	0	-0.014	0.009	23.695	-0.453	-0.453	0.000	0.000	0.000	0.000
107	A	107	ASP	-1	-0.885	-0.941	25.518	-9.972	-9.972	0.000	0.000	0.000	0.000
108	A	108	THR	0	-0.141	-0.077	21.339	-0.324	-0.324	0.000	0.000	0.000	0.000
109	A	109	CYS	0	0.004	0.007	20.563	-0.646	-0.646	0.000	0.000	0.000	0.000
110	A	110	PRO	0	-0.005	-0.008	20.770	0.395	0.395	0.000	0.000	0.000	0.000
111	A	111	TYR	0	-0.022	-0.030	18.710	0.113	0.113	0.000	0.000	0.000	0.000
112	A	112	GLY	0	0.020	0.021	23.653	0.198	0.198	0.000	0.000	0.000	0.000
113	A	113	VAL	0	0.007	-0.002	20.248	0.253	0.253	0.000	0.000	0.000	0.000
114	A	114	MET	0	-0.060	-0.021	21.784	-0.372	-0.372	0.000	0.000	0.000	0.000
115	A	115	TYR	0	0.037	0.015	24.650	0.403	0.403	0.000	0.000	0.000	0.000
116	A	116	TRP	0	0.009	0.007	27.113	-0.345	-0.345	0.000	0.000	0.000	0.000
117	A	117	ASN	0	-0.032	-0.001	29.023	0.553	0.553	0.000	0.000	0.000	0.000
118	A	118	GLU	-1	-0.813	-0.938	30.654	-8.574	-8.574	0.000	0.000	0.000	0.000
119	A	119	GLU	-1	-0.983	-0.971	33.509	-8.320	-8.320	0.000	0.000	0.000	0.000
120	A	120	GLU	-1	-0.849	-0.942	28.693	-9.950	-9.950	0.000	0.000	0.000	0.000
121	A	121	ASN	0	-0.088	-0.037	29.769	-0.068	-0.068	0.000	0.000	0.000	0.000
122	A	122	VAL	0	0.039	0.017	24.539	-0.173	-0.173	0.000	0.000	0.000	0.000
123	A	123	ALA	0	0.008	0.014	24.023	0.167	0.167	0.000	0.000	0.000	0.000
124	A	124	GLN	0	-0.019	-0.026	23.098	-0.060	-0.060	0.000	0.000	0.000	0.000
125	A	125	LYS	1	0.819	0.852	15.811	16.767	16.767	0.000	0.000	0.000	0.000
126	A	126	CYS	-1	-0.799	-0.785	18.265	-16.068	-16.068	0.000	0.000	0.000	0.000
127	A	127	THR	0	0.038	0.004	16.889	-0.695	-0.695	0.000	0.000	0.000	0.000
128	A	128	MET	0	-0.016	-0.044	11.875	-1.600	-1.600	0.000	0.000	0.000	0.000
129	A	129	CYS	0	-0.029	0.000	15.926	-0.039	-0.039	0.000	0.000	0.000	0.000
130	A	130	ALA	0	0.043	0.018	13.401	-0.144	-0.144	0.000	0.000	0.000	0.000
131	A	131	HIS	0	-0.029	-0.028	14.935	-1.290	-1.290	0.000	0.000	0.000	0.000
132	A	132	LEU	0	-0.022	-0.008	17.695	0.255	0.255	0.000	0.000	0.000	0.000
133	A	133	LEU	0	-0.090	-0.042	12.498	-0.348	-0.348	0.000	0.000	0.000	0.000
134	A	134	ASP	-1	-0.771	-0.819	12.043	-24.814	-24.814	0.000	0.000	0.000	0.000
135	A	135	ASP	-1	-0.845	-0.898	14.063	-15.151	-15.151	0.000	0.000	0.000	0.000
136	A	136	GLU	-1	-0.843	-0.921	14.522	-20.475	-20.475	0.000	0.000	0.000	0.000
137	A	137	SER	0	-0.085	-0.052	17.627	0.670	0.670	0.000	0.000	0.000	0.000
138	A	138	TRP	0	-0.051	-0.026	18.182	1.290	1.290	0.000	0.000	0.000	0.000
139	A	139	ALA	0	-0.003	-0.014	19.138	-0.752	-0.752	0.000	0.000	0.000	0.000
140	A	140	PRO	0	-0.047	-0.026	20.159	-0.397	-0.397	0.000	0.000	0.000	0.000
141	A	141	LYS	1	0.799	0.899	14.757	19.549	19.549	0.000	0.000	0.000	0.000
142	A	142	MET	0	-0.021	0.008	15.547	-1.096	-1.096	0.000	0.000	0.000	0.000
143	A	143	PRO	0	0.025	0.010	15.985	0.815	0.815	0.000	0.000	0.000	0.000
144	A	144	ARG	1	0.834	0.875	18.673	12.285	12.285	0.000	0.000	0.000	0.000
145	A	145	CYS	0	-0.059	-0.015	20.822	0.264	0.264	0.000	0.000	0.000	0.000
146	A	146	ALA	0	0.054	0.006	19.840	0.427	0.427	0.000	0.000	0.000	0.000
147	A	147	HIS	0	-0.024	-0.009	21.812	0.324	0.324	0.000	0.000	0.000	0.000
148	A	148	ASN	0	0.018	0.019	23.602	0.259	0.259	0.000	0.000	0.000	0.000
149	A	149	CYS	0	-0.044	0.011	25.222	0.628	0.628	0.000	0.000	0.000	0.000
150	A	150	GLY	0	0.036	0.027	27.090	-0.065	-0.065	0.000	0.000	0.000	0.000
151	A	151	SER	0	-0.038	-0.042	28.652	0.402	0.402	0.000	0.000	0.000	0.000
152	A	152	PHE	0	-0.011	-0.013	25.857	0.049	0.049	0.000	0.000	0.000	0.000
153	A	153	VAL	0	0.020	0.015	24.306	-0.100	-0.100	0.000	0.000	0.000	0.000
154	A	154	TYR	0	-0.004	-0.047	20.384	-0.344	-0.344	0.000	0.000	0.000	0.000
155	A	155	GLU	-1	-0.867	-0.917	17.717	-15.975	-15.975	0.000	0.000	0.000	0.000
156	A	156	PHE	0	-0.002	-0.018	12.715	-0.394	-0.394	0.000	0.000	0.000	0.000
157	A	157	LEU	0	0.018	0.010	11.616	0.208	0.208	0.000	0.000	0.000	0.000
158	A	158	LYS	1	0.897	0.949	6.061	36.938	36.938	0.000	0.000	0.000	0.000
159	A	159	THR	0	-0.020	0.000	7.936	0.862	0.862	0.000	0.000	0.000	0.000
160	A	160	THR	0	0.033	-0.006	5.583	-3.587	-3.587	0.000	0.000	0.000	0.000
161	A	161	PRO	0	0.026	0.007	5.212	4.145	4.145	0.000	0.000	0.000	0.000
162	A	162	GLU	-1	-0.856	-0.914	7.825	-33.311	-33.311	0.000	0.000	0.000	0.000
163	A	163	ALA	0	-0.023	-0.004	10.127	2.797	2.797	0.000	0.000	0.000	0.000
164	A	164	MET	0	-0.013	0.007	10.488	1.962	1.962	0.000	0.000	0.000	0.000
165	A	165	ALA	0	0.000	-0.006	12.075	1.834	1.834	0.000	0.000	0.000	0.000
166	A	166	LYS	1	0.810	0.893	13.993	18.137	18.137	0.000	0.000	0.000	0.000
167	A	167	LYS	1	0.828	0.892	15.587	17.885	17.885	0.000	0.000	0.000	0.000
168	A	168	VAL	0	-0.037	-0.023	15.185	0.956	0.956	0.000	0.000	0.000	0.000
169	A	169	GLU	-1	-0.968	-0.973	17.765	-13.636	-13.636	0.000	0.000	0.000	0.000
170	A	170	GLU	-1	-0.863	-0.928	19.307	-15.165	-15.165	0.000	0.000	0.000	0.000
171	A	171	GLU	-1	-0.848	-0.898	20.445	-14.187	-14.187	0.000	0.000	0.000	0.000
172	A	172	GLY	0	-0.009	0.014	22.360	0.427	0.427	0.000	0.000	0.000	0.000
173	A	173	LEU	0	-0.087	-0.034	17.467	0.296	0.296	0.000	0.000	0.000	0.000
174	A	174	GLU	-1	-0.881	-0.944	20.157	-11.789	-11.789	0.000	0.000	0.000	0.000
175	A	175	VAL	0	-0.017	-0.026	16.535	-0.553	-0.553	0.000	0.000	0.000	0.000
176	A	176	ILE	0	0.047	0.021	19.939	0.540	0.540	0.000	0.000	0.000	0.000
177	A	177	LYS	1	0.899	0.952	21.096	10.625	10.625	0.000	0.000	0.000	0.000
178	A	178	PRO	0	0.022	0.018	20.288	-0.365	-0.365	0.000	0.000	0.000	0.000
179	A	179	GLU	-1	-0.877	-0.947	20.556	-11.830	-11.830	0.000	0.000	0.000	0.000
180	A	180	LEU	0	-0.044	-0.021	20.899	0.169	0.169	0.000	0.000	0.000	0.000
181	A	181	GLY	0	-0.011	0.002	17.977	-0.223	-0.223	0.000	0.000	0.000	0.000
182	A	182	THR	0	-0.011	-0.022	15.825	-0.916	-0.916	0.000	0.000	0.000	0.000
183	A	183	LYS	1	0.867	0.917	10.449	20.380	20.380	0.000	0.000	0.000	0.000
184	A	184	PRO	0	0.011	0.003	12.881	-1.258	-1.258	0.000	0.000	0.000	0.000
185	A	185	ARG	1	0.843	0.943	6.885	27.643	27.643	0.000	0.000	0.000	0.000
186	A	186	VAL	0	-0.029	-0.011	12.323	-0.444	-0.444	0.000	0.000	0.000	0.000
187	A	187	TYR	0	0.021	0.004	12.423	0.159	0.159	0.000	0.000	0.000	0.000
188	A	188	TYR	0	-0.042	-0.058	17.581	0.204	0.204	0.000	0.000	0.000	0.000
189	A	189	LYS	1	0.909	0.947	21.322	12.985	12.985	0.000	0.000	0.000	0.000
190	A	190	ASN	0	-0.030	-0.043	23.571	0.522	0.522	0.000	0.000	0.000	0.000
191	A	191	LEU	0	0.037	0.030	23.241	0.324	0.324	0.000	0.000	0.000	0.000
192	A	192	TYR	0	0.057	0.023	26.513	0.427	0.427	0.000	0.000	0.000	0.000
193	A	193	ARG	1	0.873	0.939	29.817	9.624	9.624	0.000	0.000	0.000	0.000
194	A	194	PHE	0	-0.046	-0.022	28.755	0.225	0.225	0.000	0.000	0.000	0.000
195	A	195	GLU	-1	-0.910	-0.967	26.298	-10.865	-10.865	0.000	0.000	0.000	0.000
196	A	196	LYS	1	0.854	0.941	29.675	9.879	9.879	0.000	0.000	0.000	0.000
197	A	197	ASN	0	0.012	0.028	33.291	0.141	0.141	0.000	0.000	0.000	0.000
198	A	198	TYR	0	-0.008	-0.039	36.958	-0.140	-0.140	0.000	0.000	0.000	0.000
199	A	199	VAL	0	0.011	0.016	39.630	0.131	0.131	0.000	0.000	0.000	0.000
200	A	200	THR	0	-0.070	-0.051	43.249	-0.082	-0.082	0.000	0.000	0.000	0.000
201	A	201	ALA	0	0.050	0.025	45.512	0.097	0.097	0.000	0.000	0.000	0.000
202	A	202	GLY	0	0.021	0.020	49.115	-0.091	-0.091	0.000	0.000	0.000	0.000
203	A	203	ILE	0	-0.038	-0.023	51.105	0.107	0.107	0.000	0.000	0.000	0.000
204	A	204	LEU	0	-0.030	-0.022	54.227	0.009	0.009	0.000	0.000	0.000	0.000
205	A	205	VAL	0	0.010	0.001	57.712	0.036	0.036	0.000	0.000	0.000	0.000
206	A	206	GLN	0	-0.074	-0.047	60.395	0.104	0.104	0.000	0.000	0.000	0.000
207	A	207	GLY	0	-0.058	-0.024	62.270	0.060	0.060	0.000	0.000	0.000	0.000
208	A	208	ASP	-1	-0.882	-0.934	60.235	-5.218	-5.218	0.000	0.000	0.000	0.000
209	A	209	CYS	0	-0.088	-0.043	54.497	-0.018	-0.018	0.000	0.000	0.000	0.000
210	A	210	PHE	0	0.029	0.009	54.943	0.046	0.046	0.000	0.000	0.000	0.000
211	A	211	GLU	-1	-0.912	-0.949	51.061	-6.279	-6.279	0.000	0.000	0.000	0.000
212	A	212	GLY	0	-0.005	-0.002	51.285	0.099	0.099	0.000	0.000	0.000	0.000
213	A	213	ALA	0	-0.036	-0.014	52.277	0.073	0.073	0.000	0.000	0.000	0.000
214	A	214	LYS	1	0.915	0.969	49.833	5.953	5.953	0.000	0.000	0.000	0.000
215	A	215	VAL	0	0.000	-0.006	47.128	0.109	0.109	0.000	0.000	0.000	0.000
216	A	216	VAL	0	-0.007	-0.010	45.682	-0.158	-0.158	0.000	0.000	0.000	0.000
217	A	217	LEU	0	-0.001	0.021	40.776	0.122	0.122	0.000	0.000	0.000	0.000
218	A	218	LYS	1	0.849	0.888	43.728	6.226	6.226	0.000	0.000	0.000	0.000
219	A	219	SER	0	0.058	0.027	41.422	-0.025	-0.025	0.000	0.000	0.000	0.000
220	A	220	GLY	0	-0.005	-0.009	43.789	-0.035	-0.035	0.000	0.000	0.000	0.000
221	A	221	GLY	0	-0.010	-0.002	45.741	0.047	0.047	0.000	0.000	0.000	0.000
222	A	222	LYS	1	0.918	0.962	40.409	7.646	7.646	0.000	0.000	0.000	0.000
223	A	223	GLU	-1	-0.863	-0.926	42.362	-7.184	-7.184	0.000	0.000	0.000	0.000
224	A	224	VAL	0	-0.086	-0.034	38.122	-0.131	-0.131	0.000	0.000	0.000	0.000
225	A	225	ALA	0	0.012	0.003	38.865	-0.237	-0.237	0.000	0.000	0.000	0.000
226	A	226	SER	0	-0.014	-0.014	40.908	0.184	0.184	0.000	0.000	0.000	0.000
227	A	227	ALA	0	-0.036	-0.020	42.523	-0.188	-0.188	0.000	0.000	0.000	0.000
228	A	228	GLU	-1	-0.923	-0.964	44.756	-6.295	-6.295	0.000	0.000	0.000	0.000
229	A	229	THR	0	-0.055	-0.028	46.734	-0.134	-0.134	0.000	0.000	0.000	0.000
230	A	230	ASN	0	0.057	0.030	46.101	0.166	0.166	0.000	0.000	0.000	0.000
231	A	231	PHE	0	0.051	0.021	48.514	0.075	0.075	0.000	0.000	0.000	0.000
232	A	232	PHE	0	-0.036	-0.021	48.831	0.127	0.127	0.000	0.000	0.000	0.000
233	A	233	GLY	0	0.031	0.026	51.851	0.077	0.077	0.000	0.000	0.000	0.000
234	A	234	GLU	-1	-0.889	-0.928	47.588	-6.476	-6.476	0.000	0.000	0.000	0.000
235	A	235	PHE	0	0.050	0.023	44.691	-0.074	-0.074	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.848	0.928	38.571	7.907	7.907	0.000	0.000	0.000	0.000
237	A	237	PHE	0	-0.006	0.019	39.879	-0.140	-0.140	0.000	0.000	0.000	0.000
238	A	238	ASP	-1	-0.755	-0.871	35.483	-8.533	-8.533	0.000	0.000	0.000	0.000
239	A	239	ALA	0	-0.047	-0.033	32.205	-0.042	-0.042	0.000	0.000	0.000	0.000
240	A	240	LEU	0	-0.018	0.004	33.897	-0.084	-0.084	0.000	0.000	0.000	0.000
241	A	241	ASP	-1	-0.797	-0.887	32.956	-9.327	-9.327	0.000	0.000	0.000	0.000
242	A	242	ASN	0	-0.013	-0.023	35.659	0.248	0.248	0.000	0.000	0.000	0.000
243	A	243	GLY	0	-0.011	-0.004	38.329	-0.072	-0.072	0.000	0.000	0.000	0.000
244	A	244	GLU	-1	-0.966	-0.981	41.458	-6.301	-6.301	0.000	0.000	0.000	0.000
245	A	245	TYR	0	-0.061	-0.053	38.349	-0.131	-0.131	0.000	0.000	0.000	0.000
246	A	246	THR	0	-0.018	-0.016	44.998	0.137	0.137	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.012	0.000	46.387	-0.158	-0.158	0.000	0.000	0.000	0.000
248	A	248	GLU	-1	-0.833	-0.902	48.586	-6.031	-6.031	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.010	-0.012	50.077	-0.126	-0.126	0.000	0.000	0.000	0.000
250	A	250	ASP	-1	-0.957	-0.974	52.614	-5.504	-5.504	0.000	0.000	0.000	0.000
251	A	251	ALA	0	0.054	0.007	54.354	-0.104	-0.104	0.000	0.000	0.000	0.000
252	A	252	ASP	-1	-0.870	-0.914	56.910	-5.024	-5.024	0.000	0.000	0.000	0.000
253	A	253	GLY	0	-0.024	-0.008	59.896	0.097	0.097	0.000	0.000	0.000	0.000
254	A	254	LYS	1	0.729	0.856	60.231	5.174	5.174	0.000	0.000	0.000	0.000
255	A	255	SER	0	0.024	0.009	56.791	-0.063	-0.063	0.000	0.000	0.000	0.000
256	A	256	TYR	0	-0.026	-0.016	53.522	0.129	0.129	0.000	0.000	0.000	0.000
257	A	257	SER	0	-0.032	-0.022	53.269	-0.083	-0.083	0.000	0.000	0.000	0.000
258	A	258	ASP	-1	-0.873	-0.926	52.151	-5.772	-5.772	0.000	0.000	0.000	0.000
259	A	259	THR	0	-0.071	-0.028	49.452	-0.108	-0.108	0.000	0.000	0.000	0.000
260	A	260	VAL	0	0.017	0.006	44.921	0.033	0.033	0.000	0.000	0.000	0.000
261	A	261	VAL	0	-0.009	-0.005	44.557	-0.102	-0.102	0.000	0.000	0.000	0.000
262	A	262	ILE	0	-0.056	-0.011	38.840	0.024	0.024	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.912	-0.974	40.473	-7.333	-7.333	0.000	0.000	0.000	0.000
264	A	264	ASP	-1	-0.871	-0.927	35.832	-8.274	-8.274	0.000	0.000	0.000	0.000
265	A	265	LYS	1	0.891	0.959	38.188	6.970	6.970	0.000	0.000	0.000	0.000
266	A	266	SER	0	0.014	0.009	38.921	-0.094	-0.094	0.000	0.000	0.000	0.000
267	A	267	VAL	0	-0.026	-0.014	41.257	0.112	0.112	0.000	0.000	0.000	0.000
268	A	268	ASP	-1	-0.771	-0.882	44.898	-6.419	-6.419	0.000	0.000	0.000	0.000
269	A	269	LEU	0	-0.013	-0.012	47.475	0.079	0.079	0.000	0.000	0.000	0.000
270	A	270	GLY	0	-0.020	-0.003	50.522	0.149	0.149	0.000	0.000	0.000	0.000
271	A	271	PHE	0	-0.064	-0.048	52.313	-0.053	-0.053	0.000	0.000	0.000	0.000
272	A	272	ILE	0	0.020	0.019	51.918	0.106	0.106	0.000	0.000	0.000	0.000
273	A	273	LYS	1	0.889	0.939	55.885	5.216	5.216	0.000	0.000	0.000	0.000
274	A	274	LEU	-1	-0.772	-0.866	56.768	-5.083	-5.083	0.000	0.000	0.000	0.000

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