FMO DATABASE

FMODB ID: 4YG2N

Calculation Name: 3B1V-A-Xray547

Preferred Name:

Target Type:

Ligand Name: 3'-o-(n-methylanthraniloyl)-beta:gamma-imidoguanosine-5'-triphosphate | magnesium ion | chloride ion

Ligand 3-letter code: GGM | MG | CL

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3B1V

Chain ID: A

ChEMBL ID:

UniProt ID: Q5M586

Base Structure: X-ray

Registration Date: 2025-10-05

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	264
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3526848.211935
FMO2-HF: Nuclear repulsion	3424681.031533
FMO2-HF: Total energy	-102167.180402
FMO2-MP2: Total energy	-102468.324605

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.
-152.961	-146.669	6.918	-4.35	-8.858	-0.032

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 : 0.794 / q_NPA : 0.898

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	GLU	0	-0.059	-0.052	3.525	2.449	4.652	0.037	-0.830	-1.410	-0.003
4	A	4	ILE	0	0.034	0.014	5.315	4.987	5.078	-0.001	-0.007	-0.082	0.000
42	A	42	LEU	0	0.002	0.011	2.941	-1.787	-2.140	2.483	-0.431	-1.699	0.000
43	A	43	VAL	0	0.012	0.014	6.435	3.543	3.543	-0.001	-0.002	0.003	0.000
48	A	48	ASP	-1	-0.851	-0.900	2.936	-43.212	-42.235	0.108	-0.234	-0.851	-0.001
49	A	49	LEU	0	-0.055	-0.027	2.519	-15.704	-13.666	1.435	-1.673	-1.801	-0.023
50	A	50	GLU	-1	-0.859	-0.905	2.444	-40.525	-39.223	2.846	-1.182	-2.965	-0.005
51	A	51	ILE	0	-0.030	-0.008	3.697	0.173	0.207	0.011	0.009	-0.053	0.000
5	A	5	ALA	0	0.023	0.001	8.124	0.564	0.564	0.000	0.000	0.000	0.000
6	A	6	LEU	0	-0.046	-0.016	10.949	1.298	1.298	0.000	0.000	0.000	0.000
7	A	7	ILE	0	0.032	0.015	13.866	0.524	0.524	0.000	0.000	0.000	0.000
8	A	8	GLY	0	0.101	0.044	16.943	0.346	0.346	0.000	0.000	0.000	0.000
9	A	9	ASN	0	0.077	0.062	20.619	0.352	0.352	0.000	0.000	0.000	0.000
10	A	10	PRO	0	-0.020	0.013	22.807	-0.493	-0.493	0.000	0.000	0.000	0.000
11	A	11	ASN	0	-0.029	-0.028	24.440	0.067	0.067	0.000	0.000	0.000	0.000
12	A	12	SER	0	0.045	0.018	21.984	0.051	0.051	0.000	0.000	0.000	0.000
13	A	13	GLY	0	0.035	0.016	21.784	-0.114	-0.114	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.837	0.940	16.771	14.535	14.535	0.000	0.000	0.000	0.000
15	A	15	THR	0	0.029	-0.019	16.789	-0.358	-0.358	0.000	0.000	0.000	0.000
16	A	16	SER	0	-0.023	-0.018	17.764	-0.120	-0.120	0.000	0.000	0.000	0.000
17	A	17	LEU	0	0.014	0.015	16.484	0.024	0.024	0.000	0.000	0.000	0.000
18	A	18	PHE	0	0.012	0.006	10.268	-0.188	-0.188	0.000	0.000	0.000	0.000
19	A	19	ASN	0	0.005	0.011	14.038	-1.293	-1.293	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.038	-0.001	16.419	-0.097	-0.097	0.000	0.000	0.000	0.000
21	A	21	ILE	0	-0.019	-0.007	10.871	-0.189	-0.189	0.000	0.000	0.000	0.000
22	A	22	THR	0	0.000	-0.013	9.967	-0.625	-0.625	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.081	-0.046	12.122	-0.005	-0.005	0.000	0.000	0.000	0.000
24	A	24	HIS	0	-0.077	-0.025	11.170	-0.053	-0.053	0.000	0.000	0.000	0.000
25	A	25	ASN	0	-0.010	-0.011	15.586	0.302	0.302	0.000	0.000	0.000	0.000
26	A	26	GLN	0	0.049	0.024	15.347	-0.104	-0.104	0.000	0.000	0.000	0.000
27	A	27	ARG	1	0.981	0.983	18.678	12.063	12.063	0.000	0.000	0.000	0.000
28	A	28	VAL	0	0.037	0.019	21.429	-0.310	-0.310	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.010	0.002	23.605	0.362	0.362	0.000	0.000	0.000	0.000
30	A	30	ASN	0	-0.008	-0.002	26.485	-0.367	-0.367	0.000	0.000	0.000	0.000
31	A	31	TRP	0	0.053	0.029	28.289	0.321	0.321	0.000	0.000	0.000	0.000
32	A	32	PRO	0	-0.012	-0.013	27.076	-0.438	-0.438	0.000	0.000	0.000	0.000
33	A	33	GLY	0	0.064	0.015	25.617	0.265	0.265	0.000	0.000	0.000	0.000
34	A	34	VAL	0	-0.095	-0.020	22.882	-0.041	-0.041	0.000	0.000	0.000	0.000
35	A	35	THR	0	-0.032	-0.014	17.827	0.259	0.259	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.030	0.003	20.945	0.014	0.014	0.000	0.000	0.000	0.000
37	A	37	GLU	-1	-0.941	-0.964	16.776	-15.259	-15.259	0.000	0.000	0.000	0.000
38	A	38	ARG	1	0.889	0.940	8.447	25.009	25.009	0.000	0.000	0.000	0.000
39	A	39	LYS	1	0.868	0.954	11.807	19.430	19.430	0.000	0.000	0.000	0.000
40	A	40	SER	0	-0.025	-0.008	6.316	0.658	0.658	0.000	0.000	0.000	0.000
41	A	41	GLY	0	0.045	0.004	7.809	2.388	2.388	0.000	0.000	0.000	0.000
44	A	44	LYS	1	0.911	0.947	8.867	16.360	16.360	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.803	0.875	11.538	16.416	16.416	0.000	0.000	0.000	0.000
46	A	46	ASN	0	0.023	0.008	7.281	-0.233	-0.233	0.000	0.000	0.000	0.000
47	A	47	LYS	1	0.934	0.972	6.242	22.162	22.162	0.000	0.000	0.000	0.000
52	A	52	GLN	0	0.040	0.010	6.173	4.477	4.477	0.000	0.000	0.000	0.000
53	A	53	ASP	-1	-0.797	-0.885	9.698	-15.769	-15.769	0.000	0.000	0.000	0.000
54	A	54	LEU	0	0.003	-0.011	13.067	-0.536	-0.536	0.000	0.000	0.000	0.000
55	A	55	PRO	0	0.014	0.012	15.868	0.595	0.595	0.000	0.000	0.000	0.000
56	A	56	GLY	0	-0.090	-0.046	19.416	-0.342	-0.342	0.000	0.000	0.000	0.000
57	A	57	ILE	0	0.002	0.002	20.245	0.333	0.333	0.000	0.000	0.000	0.000
58	A	58	TYR	0	0.025	-0.015	23.171	-0.072	-0.072	0.000	0.000	0.000	0.000
59	A	59	SER	0	0.070	0.034	25.726	0.051	0.051	0.000	0.000	0.000	0.000
60	A	60	MET	0	-0.026	0.003	19.706	-0.363	-0.363	0.000	0.000	0.000	0.000
61	A	61	SER	0	0.045	0.015	24.461	-0.245	-0.245	0.000	0.000	0.000	0.000
62	A	62	PRO	0	-0.069	-0.040	24.228	0.263	0.263	0.000	0.000	0.000	0.000
63	A	63	TYR	0	0.041	0.013	26.773	0.260	0.260	0.000	0.000	0.000	0.000
64	A	64	SER	0	-0.060	-0.048	26.292	0.219	0.219	0.000	0.000	0.000	0.000
65	A	65	PRO	0	0.046	0.014	25.519	-0.376	-0.376	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.838	-0.905	22.261	-12.208	-12.208	0.000	0.000	0.000	0.000
67	A	67	ALA	0	-0.016	-0.008	21.273	-0.782	-0.782	0.000	0.000	0.000	0.000
68	A	68	LYS	1	0.852	0.923	21.668	12.977	12.977	0.000	0.000	0.000	0.000
69	A	69	VAL	0	-0.010	0.004	16.753	-0.735	-0.735	0.000	0.000	0.000	0.000
70	A	70	ALA	0	-0.041	-0.024	16.733	-1.183	-1.183	0.000	0.000	0.000	0.000
71	A	71	ARG	1	0.828	0.867	16.987	12.477	12.477	0.000	0.000	0.000	0.000
72	A	72	ASP	-1	-0.778	-0.881	18.427	-15.247	-15.247	0.000	0.000	0.000	0.000
73	A	73	TYR	0	-0.047	-0.026	7.990	-1.137	-1.137	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.004	-0.001	13.559	-1.748	-1.748	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.043	0.035	15.310	-0.805	-0.805	0.000	0.000	0.000	0.000
76	A	76	SER	0	-0.085	-0.050	13.941	-0.520	-0.520	0.000	0.000	0.000	0.000
77	A	77	GLN	0	-0.012	-0.012	13.241	-2.145	-2.145	0.000	0.000	0.000	0.000
78	A	78	ARG	1	0.909	0.963	9.330	24.814	24.814	0.000	0.000	0.000	0.000
79	A	79	ALA	0	-0.022	0.004	8.159	-4.490	-4.490	0.000	0.000	0.000	0.000
80	A	80	ASP	-1	-0.789	-0.892	5.806	-49.827	-49.827	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.031	-0.026	9.321	3.077	3.077	0.000	0.000	0.000	0.000
82	A	82	ILE	0	0.028	0.015	10.879	-1.189	-1.189	0.000	0.000	0.000	0.000
83	A	83	LEU	0	-0.004	-0.001	12.780	0.850	0.850	0.000	0.000	0.000	0.000
84	A	84	ASN	0	0.017	0.003	14.351	0.756	0.756	0.000	0.000	0.000	0.000
85	A	85	VAL	0	-0.062	-0.029	16.945	0.448	0.448	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.022	0.013	19.547	0.308	0.308	0.000	0.000	0.000	0.000
87	A	87	ASP	-1	-0.790	-0.878	23.273	-10.360	-10.360	0.000	0.000	0.000	0.000
88	A	88	ALA	0	0.027	-0.001	26.143	0.241	0.241	0.000	0.000	0.000	0.000
89	A	89	THR	0	-0.105	-0.067	28.222	0.423	0.423	0.000	0.000	0.000	0.000
90	A	90	ASN	0	-0.067	-0.044	30.017	0.567	0.567	0.000	0.000	0.000	0.000
91	A	91	LEU	0	0.051	0.032	27.629	-0.232	-0.232	0.000	0.000	0.000	0.000
92	A	92	GLU	-1	-0.866	-0.933	29.034	-9.133	-9.133	0.000	0.000	0.000	0.000
93	A	93	ARG	1	0.844	0.921	27.834	10.152	10.152	0.000	0.000	0.000	0.000
94	A	94	ASN	0	-0.090	-0.061	25.342	-0.666	-0.666	0.000	0.000	0.000	0.000
95	A	95	LEU	0	0.053	0.010	25.495	-0.481	-0.481	0.000	0.000	0.000	0.000
96	A	96	TYR	0	0.067	0.040	27.007	-0.373	-0.373	0.000	0.000	0.000	0.000
97	A	97	LEU	0	-0.047	-0.004	21.051	-0.211	-0.211	0.000	0.000	0.000	0.000
98	A	98	THR	0	-0.025	-0.036	22.039	-0.242	-0.242	0.000	0.000	0.000	0.000
99	A	99	THR	0	0.012	0.017	23.205	-0.434	-0.434	0.000	0.000	0.000	0.000
100	A	100	GLN	0	0.062	0.025	24.389	-0.345	-0.345	0.000	0.000	0.000	0.000
101	A	101	LEU	0	-0.062	-0.035	18.624	-0.642	-0.642	0.000	0.000	0.000	0.000
102	A	102	ILE	0	0.019	0.030	19.977	-0.835	-0.835	0.000	0.000	0.000	0.000
103	A	103	GLU	-1	-0.750	-0.846	21.649	-12.139	-12.139	0.000	0.000	0.000	0.000
104	A	104	THR	0	-0.065	-0.049	18.513	-0.435	-0.435	0.000	0.000	0.000	0.000
105	A	105	GLY	0	0.062	0.040	18.603	-0.671	-0.671	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.074	-0.034	13.126	-1.317	-1.317	0.000	0.000	0.000	0.000
107	A	107	PRO	0	-0.009	-0.002	13.895	0.759	0.759	0.000	0.000	0.000	0.000
108	A	108	VAL	0	0.033	0.017	14.930	-1.179	-1.179	0.000	0.000	0.000	0.000
109	A	109	THR	0	-0.023	-0.018	15.425	0.424	0.424	0.000	0.000	0.000	0.000
110	A	110	ILE	0	0.022	0.005	17.166	-0.474	-0.474	0.000	0.000	0.000	0.000
111	A	111	ALA	0	-0.041	-0.019	18.040	0.132	0.132	0.000	0.000	0.000	0.000
112	A	112	LEU	0	0.043	0.028	19.921	0.187	0.187	0.000	0.000	0.000	0.000
113	A	113	ASN	0	0.026	0.000	21.754	0.339	0.339	0.000	0.000	0.000	0.000
114	A	114	MET	0	-0.045	-0.026	23.783	0.446	0.446	0.000	0.000	0.000	0.000
115	A	115	ILE	0	0.070	0.042	26.517	0.378	0.378	0.000	0.000	0.000	0.000
116	A	116	ASP	-1	-0.787	-0.882	28.212	-10.073	-10.073	0.000	0.000	0.000	0.000
117	A	117	VAL	0	-0.026	-0.009	29.864	0.374	0.374	0.000	0.000	0.000	0.000
118	A	118	LEU	0	0.004	0.003	30.897	0.312	0.312	0.000	0.000	0.000	0.000
119	A	119	ASP	-1	-0.875	-0.928	31.836	-9.164	-9.164	0.000	0.000	0.000	0.000
120	A	120	GLY	0	-0.047	-0.024	34.317	0.279	0.279	0.000	0.000	0.000	0.000
121	A	121	GLN	0	-0.029	-0.016	34.503	0.288	0.288	0.000	0.000	0.000	0.000
122	A	122	GLY	0	-0.017	0.002	37.607	0.178	0.178	0.000	0.000	0.000	0.000
123	A	123	LYS	1	0.911	0.962	35.629	8.435	8.435	0.000	0.000	0.000	0.000
124	A	124	LYS	1	0.816	0.869	34.082	8.614	8.614	0.000	0.000	0.000	0.000
125	A	125	ILE	0	0.050	0.042	29.429	0.038	0.038	0.000	0.000	0.000	0.000
126	A	126	ASN	0	-0.002	-0.001	31.562	-0.460	-0.460	0.000	0.000	0.000	0.000
127	A	127	VAL	0	-0.015	-0.027	25.897	-0.156	-0.156	0.000	0.000	0.000	0.000
128	A	128	ASP	-1	-0.878	-0.929	27.898	-11.168	-11.168	0.000	0.000	0.000	0.000
129	A	129	LYS	1	0.810	0.903	29.451	8.293	8.293	0.000	0.000	0.000	0.000
130	A	130	LEU	0	-0.016	-0.009	27.079	-0.094	-0.094	0.000	0.000	0.000	0.000
131	A	131	SER	0	-0.084	-0.077	24.453	-0.260	-0.260	0.000	0.000	0.000	0.000
132	A	132	TYR	0	-0.012	-0.010	26.562	-0.246	-0.246	0.000	0.000	0.000	0.000
133	A	133	HIS	0	0.026	0.003	29.068	-0.200	-0.200	0.000	0.000	0.000	0.000
134	A	134	LEU	0	-0.044	-0.010	25.098	0.012	0.012	0.000	0.000	0.000	0.000
135	A	135	GLY	0	0.031	0.030	25.714	-0.370	-0.370	0.000	0.000	0.000	0.000
136	A	136	VAL	0	-0.011	-0.004	20.812	-0.728	-0.728	0.000	0.000	0.000	0.000
137	A	137	PRO	0	-0.030	0.004	18.803	0.555	0.555	0.000	0.000	0.000	0.000
138	A	138	VAL	0	0.028	0.024	20.749	-0.424	-0.424	0.000	0.000	0.000	0.000
139	A	139	VAL	0	-0.048	-0.026	19.614	0.095	0.095	0.000	0.000	0.000	0.000
140	A	140	ALA	0	0.041	0.037	22.281	-0.094	-0.094	0.000	0.000	0.000	0.000
141	A	141	THR	0	-0.057	-0.047	19.681	-0.381	-0.381	0.000	0.000	0.000	0.000
142	A	142	SER	0	-0.021	-0.035	23.042	0.392	0.392	0.000	0.000	0.000	0.000
143	A	143	ALA	0	-0.007	-0.007	21.258	-0.184	-0.184	0.000	0.000	0.000	0.000
144	A	144	LEU	0	-0.038	-0.005	22.539	0.029	0.029	0.000	0.000	0.000	0.000
145	A	145	LYS	1	0.906	0.940	26.142	9.819	9.819	0.000	0.000	0.000	0.000
146	A	146	GLN	0	-0.011	0.003	22.247	-0.209	-0.209	0.000	0.000	0.000	0.000
147	A	147	THR	0	0.036	0.022	22.742	-0.306	-0.306	0.000	0.000	0.000	0.000
148	A	148	GLY	0	0.076	0.030	21.428	-0.170	-0.170	0.000	0.000	0.000	0.000
149	A	149	VAL	0	0.012	0.008	16.198	-0.718	-0.718	0.000	0.000	0.000	0.000
150	A	150	ASP	-1	-0.799	-0.899	15.854	-17.344	-17.344	0.000	0.000	0.000	0.000
151	A	151	GLN	0	-0.033	-0.018	15.911	-1.140	-1.140	0.000	0.000	0.000	0.000
152	A	152	VAL	0	0.073	0.036	15.845	-0.654	-0.654	0.000	0.000	0.000	0.000
153	A	153	VAL	0	0.022	0.017	10.591	-0.927	-0.927	0.000	0.000	0.000	0.000
154	A	154	LYS	1	0.882	0.943	12.013	16.390	16.390	0.000	0.000	0.000	0.000
155	A	155	LYS	1	0.967	0.990	13.516	15.488	15.488	0.000	0.000	0.000	0.000
156	A	156	ALA	0	0.051	0.033	12.176	-0.182	-0.182	0.000	0.000	0.000	0.000
157	A	157	ALA	0	-0.021	-0.014	9.172	-1.436	-1.436	0.000	0.000	0.000	0.000
158	A	158	HIS	0	-0.021	-0.006	10.132	-1.488	-1.488	0.000	0.000	0.000	0.000
159	A	159	THR	0	-0.054	-0.008	12.907	1.181	1.181	0.000	0.000	0.000	0.000
160	A	160	THR	0	0.015	-0.003	9.047	-1.176	-1.176	0.000	0.000	0.000	0.000
161	A	161	THR	0	0.031	0.006	9.936	1.962	1.962	0.000	0.000	0.000	0.000
162	A	162	SER	0	-0.043	-0.008	9.728	-0.526	-0.526	0.000	0.000	0.000	0.000
163	A	163	THR	0	-0.089	-0.048	11.569	0.307	0.307	0.000	0.000	0.000	0.000
164	A	164	VAL	0	-0.039	-0.015	14.078	1.375	1.375	0.000	0.000	0.000	0.000
165	A	165	GLY	0	-0.004	0.003	16.911	-0.451	-0.451	0.000	0.000	0.000	0.000
166	A	166	ASP	-1	-0.901	-0.954	19.607	-13.443	-13.443	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.069	-0.024	19.350	-0.283	-0.283	0.000	0.000	0.000	0.000
168	A	168	ALA	0	-0.008	0.006	22.325	0.527	0.527	0.000	0.000	0.000	0.000
169	A	169	PHE	0	0.020	-0.008	22.490	-0.529	-0.529	0.000	0.000	0.000	0.000
170	A	170	PRO	0	-0.011	-0.010	25.733	0.311	0.311	0.000	0.000	0.000	0.000
171	A	171	ILE	0	-0.028	0.011	28.971	-0.042	-0.042	0.000	0.000	0.000	0.000
172	A	172	TYR	0	-0.078	-0.062	29.171	0.163	0.163	0.000	0.000	0.000	0.000
173	A	173	ASP	-1	-0.796	-0.880	35.162	-7.762	-7.762	0.000	0.000	0.000	0.000
174	A	174	ASP	-1	-0.910	-0.961	37.789	-8.487	-8.487	0.000	0.000	0.000	0.000
175	A	175	ARG	1	0.810	0.891	38.757	7.410	7.410	0.000	0.000	0.000	0.000
176	A	176	LEU	0	0.008	0.012	34.563	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	177	GLU	-1	-0.736	-0.839	32.421	-10.450	-10.450	0.000	0.000	0.000	0.000
178	A	178	ALA	0	0.006	0.019	34.674	-0.218	-0.218	0.000	0.000	0.000	0.000
179	A	179	ALA	0	0.059	0.033	36.656	-0.094	-0.094	0.000	0.000	0.000	0.000
180	A	180	ILE	0	-0.005	-0.013	30.421	-0.216	-0.216	0.000	0.000	0.000	0.000
181	A	181	SER	0	-0.052	-0.044	32.179	-0.340	-0.340	0.000	0.000	0.000	0.000
182	A	182	GLN	0	-0.010	-0.005	33.347	-0.070	-0.070	0.000	0.000	0.000	0.000
183	A	183	ILE	0	0.024	0.017	31.213	-0.060	-0.060	0.000	0.000	0.000	0.000
184	A	184	LEU	0	-0.048	-0.030	27.163	-0.315	-0.315	0.000	0.000	0.000	0.000
185	A	185	GLU	-1	-0.962	-0.977	30.053	-9.717	-9.717	0.000	0.000	0.000	0.000
186	A	186	VAL	0	-0.046	-0.004	32.447	-0.051	-0.051	0.000	0.000	0.000	0.000
187	A	187	LEU	0	-0.003	0.009	27.493	-0.086	-0.086	0.000	0.000	0.000	0.000
188	A	188	GLY	0	0.048	0.036	28.736	-0.119	-0.119	0.000	0.000	0.000	0.000
189	A	189	ASN	0	-0.090	-0.055	24.677	-0.159	-0.159	0.000	0.000	0.000	0.000
190	A	190	SER	0	-0.025	-0.016	24.814	-0.301	-0.301	0.000	0.000	0.000	0.000
191	A	191	VAL	0	0.022	0.013	23.480	-0.078	-0.078	0.000	0.000	0.000	0.000
192	A	192	PRO	0	-0.024	-0.016	18.022	-0.211	-0.211	0.000	0.000	0.000	0.000
193	A	193	GLN	0	0.033	0.013	19.842	-0.090	-0.090	0.000	0.000	0.000	0.000
194	A	194	ARG	1	0.787	0.894	11.469	24.669	24.669	0.000	0.000	0.000	0.000
195	A	195	SER	0	0.005	-0.018	18.554	-0.023	-0.023	0.000	0.000	0.000	0.000
196	A	196	ALA	0	0.030	0.023	20.617	0.525	0.525	0.000	0.000	0.000	0.000
197	A	197	ARG	1	0.811	0.879	23.973	11.638	11.638	0.000	0.000	0.000	0.000
198	A	198	PHE	0	0.007	0.004	23.070	0.369	0.369	0.000	0.000	0.000	0.000
199	A	199	TYR	0	0.023	-0.011	21.118	-0.009	-0.009	0.000	0.000	0.000	0.000
200	A	200	ALA	0	0.022	0.010	26.320	0.393	0.393	0.000	0.000	0.000	0.000
201	A	201	ILE	0	0.021	0.013	28.225	0.391	0.391	0.000	0.000	0.000	0.000
202	A	202	LYS	1	0.777	0.870	26.950	11.488	11.488	0.000	0.000	0.000	0.000
203	A	203	LEU	0	-0.032	-0.015	29.766	0.232	0.232	0.000	0.000	0.000	0.000
204	A	204	PHE	0	0.010	0.006	32.194	0.304	0.304	0.000	0.000	0.000	0.000
205	A	205	GLU	-1	-0.828	-0.909	30.584	-10.415	-10.415	0.000	0.000	0.000	0.000
206	A	206	GLN	0	0.051	0.031	34.415	0.113	0.113	0.000	0.000	0.000	0.000
207	A	207	ASP	-1	-0.792	-0.868	29.012	-11.157	-11.157	0.000	0.000	0.000	0.000
208	A	208	SER	0	0.033	0.000	31.363	-0.154	-0.154	0.000	0.000	0.000	0.000
209	A	209	LEU	0	-0.107	-0.047	26.463	-0.139	-0.139	0.000	0.000	0.000	0.000
210	A	210	VAL	0	-0.005	-0.014	25.939	-0.302	-0.302	0.000	0.000	0.000	0.000
211	A	211	GLU	-1	-0.921	-0.967	28.130	-9.366	-9.366	0.000	0.000	0.000	0.000
212	A	212	ALA	0	-0.072	-0.025	30.058	0.159	0.159	0.000	0.000	0.000	0.000
213	A	213	GLU	-1	-0.871	-0.907	24.581	-13.466	-13.466	0.000	0.000	0.000	0.000
214	A	214	LEU	0	-0.004	0.010	25.051	-0.483	-0.483	0.000	0.000	0.000	0.000
215	A	215	ASP	-1	-0.922	-0.946	27.609	-11.039	-11.039	0.000	0.000	0.000	0.000
216	A	216	LEU	0	-0.017	-0.003	29.677	0.251	0.251	0.000	0.000	0.000	0.000
217	A	217	SER	0	-0.006	-0.025	32.355	0.461	0.461	0.000	0.000	0.000	0.000
218	A	218	GLN	0	-0.028	-0.038	35.452	0.047	0.047	0.000	0.000	0.000	0.000
219	A	219	PHE	0	-0.013	0.005	37.333	0.124	0.124	0.000	0.000	0.000	0.000
220	A	220	GLN	0	0.042	0.030	31.041	0.197	0.197	0.000	0.000	0.000	0.000
221	A	221	ARG	1	0.905	0.941	35.516	8.955	8.955	0.000	0.000	0.000	0.000
222	A	222	LYS	1	0.731	0.846	37.413	7.564	7.564	0.000	0.000	0.000	0.000
223	A	223	GLU	-1	-0.868	-0.931	38.241	-7.855	-7.855	0.000	0.000	0.000	0.000
224	A	224	ILE	0	-0.001	-0.005	33.309	0.025	0.025	0.000	0.000	0.000	0.000
225	A	225	GLU	-1	-0.864	-0.918	37.591	-7.489	-7.489	0.000	0.000	0.000	0.000
226	A	226	ASP	-1	-0.815	-0.887	40.646	-7.151	-7.151	0.000	0.000	0.000	0.000
227	A	227	ILE	0	-0.025	-0.011	36.843	0.096	0.096	0.000	0.000	0.000	0.000
228	A	228	ILE	0	-0.012	0.019	36.553	0.065	0.065	0.000	0.000	0.000	0.000
229	A	229	ARG	1	0.869	0.941	40.326	7.271	7.271	0.000	0.000	0.000	0.000
230	A	230	ILE	0	0.007	0.001	43.752	0.143	0.143	0.000	0.000	0.000	0.000
231	A	231	THR	0	-0.026	-0.033	39.593	0.053	0.053	0.000	0.000	0.000	0.000
232	A	232	GLU	-1	-0.848	-0.934	42.438	-7.537	-7.537	0.000	0.000	0.000	0.000
233	A	233	GLU	-1	-1.000	-1.013	44.427	-6.601	-6.601	0.000	0.000	0.000	0.000
234	A	234	ILE	0	-0.064	-0.028	44.483	0.140	0.140	0.000	0.000	0.000	0.000
235	A	235	PHE	0	-0.035	-0.035	39.979	0.037	0.037	0.000	0.000	0.000	0.000
236	A	236	THR	0	-0.154	-0.067	45.488	0.168	0.168	0.000	0.000	0.000	0.000
237	A	237	GLU	-1	-0.928	-0.954	43.111	-7.109	-7.109	0.000	0.000	0.000	0.000
238	A	238	ASP	-1	-0.800	-0.868	41.333	-7.819	-7.819	0.000	0.000	0.000	0.000
239	A	239	ALA	0	0.051	0.014	38.699	-0.119	-0.119	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.907	-0.961	36.771	-8.517	-8.517	0.000	0.000	0.000	0.000
241	A	241	SER	0	-0.076	-0.079	37.070	-0.262	-0.262	0.000	0.000	0.000	0.000
242	A	242	ILE	0	-0.052	-0.012	38.014	-0.096	-0.096	0.000	0.000	0.000	0.000
243	A	243	VAL	0	0.006	0.007	32.425	-0.147	-0.147	0.000	0.000	0.000	0.000
244	A	244	ILE	0	-0.058	-0.024	34.390	-0.269	-0.269	0.000	0.000	0.000	0.000
245	A	245	ASN	0	0.008	-0.005	35.435	-0.146	-0.146	0.000	0.000	0.000	0.000
246	A	246	GLU	-1	-0.815	-0.904	35.308	-8.619	-8.619	0.000	0.000	0.000	0.000
247	A	247	ARG	1	0.771	0.858	28.040	10.825	10.825	0.000	0.000	0.000	0.000
248	A	248	TYR	0	-0.032	-0.025	32.905	-0.256	-0.256	0.000	0.000	0.000	0.000
249	A	249	ALA	0	0.070	0.037	35.149	-0.011	-0.011	0.000	0.000	0.000	0.000
250	A	250	PHE	0	-0.029	-0.017	28.711	-0.050	-0.050	0.000	0.000	0.000	0.000
251	A	251	ILE	0	-0.028	-0.017	30.034	-0.134	-0.134	0.000	0.000	0.000	0.000
252	A	252	GLU	-1	-0.905	-0.939	32.610	-7.985	-7.985	0.000	0.000	0.000	0.000
253	A	253	ARG	1	0.921	0.968	35.115	8.997	8.997	0.000	0.000	0.000	0.000
254	A	254	VAL	0	0.003	0.006	29.400	0.006	0.006	0.000	0.000	0.000	0.000
255	A	255	CYS	0	-0.060	-0.044	32.739	-0.122	-0.122	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.027	-0.013	34.064	0.163	0.163	0.000	0.000	0.000	0.000
257	A	257	MET	0	-0.009	0.006	34.075	0.156	0.156	0.000	0.000	0.000	0.000
258	A	258	ALA	0	-0.013	-0.011	31.707	-0.046	-0.046	0.000	0.000	0.000	0.000
259	A	259	GLU	-1	-0.923	-0.958	33.275	-8.566	-8.566	0.000	0.000	0.000	0.000
260	A	260	SER	0	-0.014	0.017	36.435	0.255	0.255	0.000	0.000	0.000	0.000
261	A	261	HIS	0	-0.044	-0.048	36.945	-0.016	-0.016	0.000	0.000	0.000	0.000
262	A	262	THR	0	-0.056	-0.017	38.900	0.056	0.056	0.000	0.000	0.000	0.000
263	A	263	GLU	-1	-0.980	-0.996	39.696	-7.935	-7.935	0.000	0.000	0.000	0.000
264	A	264	ASP	-2	-1.821	-1.889	38.439	-16.335	-16.335	0.000	0.000	0.000	0.000

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