FMO DATABASE

FMODB ID: N81KQ

Calculation Name: 3A58-B-Xray547

Preferred Name:

Target Type:

Ligand Name: phosphoaminophosphonic acid-guanylate ester | phosphate ion | magnesium ion

Ligand 3-letter code: GNP | PO4 | MG

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3A58

Chain ID: B

ChEMBL ID:

UniProt ID: P06780

Base Structure: X-ray

Registration Date: 2025-10-04

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	178
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1866144.31608
FMO2-HF: Nuclear repulsion	1796347.551188
FMO2-HF: Total energy	-69796.764892
FMO2-MP2: Total energy	-69998.625185

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:8:SER)

Summations of interaction energy for fragment #1(A:8: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.
-166.838	-157.984	8.375	-7.734	-9.494	-0.063

Interaction energy analysis for fragmet #1(A:8:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.838 / q_NPA : 0.912

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	10	ARG	1	0.891	0.942	3.695	40.585	42.067	0.003	-0.571	-0.914	-0.001
43	A	50	ASP	-1	-0.907	-0.950	3.328	-58.701	-57.736	0.006	-0.608	-0.363	-0.005
50	A	57	ARG	1	0.890	0.950	2.262	46.551	47.562	2.609	-1.483	-2.136	-0.005
51	A	58	VAL	0	-0.042	-0.027	2.486	-24.701	-21.043	3.393	-3.554	-3.497	-0.040
52	A	59	GLU	-1	-0.823	-0.896	1.964	-50.190	-48.587	2.357	-1.448	-2.512	-0.011
53	A	60	LEU	0	-0.012	-0.010	3.722	3.939	4.074	0.007	-0.070	-0.072	-0.001
4	A	11	ARG	1	0.826	0.919	5.508	34.580	34.580	0.000	0.000	0.000	0.000
5	A	12	LYS	1	0.829	0.938	7.915	17.836	17.836	0.000	0.000	0.000	0.000
6	A	13	LEU	0	0.028	0.024	11.320	0.751	0.751	0.000	0.000	0.000	0.000
7	A	14	VAL	0	-0.004	0.000	13.488	0.097	0.097	0.000	0.000	0.000	0.000
8	A	15	ILE	0	-0.025	0.004	17.126	0.191	0.191	0.000	0.000	0.000	0.000
9	A	16	VAL	0	-0.004	0.006	19.566	0.336	0.336	0.000	0.000	0.000	0.000
10	A	17	GLY	0	0.102	0.048	23.301	-0.109	-0.109	0.000	0.000	0.000	0.000
11	A	18	ASP	-1	-0.742	-0.847	26.593	-9.830	-9.830	0.000	0.000	0.000	0.000
12	A	19	GLY	0	-0.019	-0.005	28.454	-0.405	-0.405	0.000	0.000	0.000	0.000
13	A	20	ALA	0	-0.026	-0.017	29.735	0.145	0.145	0.000	0.000	0.000	0.000
14	A	21	CYS	0	-0.006	0.001	27.093	-0.077	-0.077	0.000	0.000	0.000	0.000
15	A	22	GLY	0	0.049	0.007	25.957	0.028	0.028	0.000	0.000	0.000	0.000
16	A	23	LYS	1	0.822	0.920	21.912	11.697	11.697	0.000	0.000	0.000	0.000
17	A	24	THR	0	0.020	-0.011	20.994	-0.408	-0.408	0.000	0.000	0.000	0.000
18	A	25	CYS	0	-0.025	-0.011	21.099	-0.430	-0.430	0.000	0.000	0.000	0.000
19	A	26	LEU	0	0.016	0.008	19.144	-0.265	-0.265	0.000	0.000	0.000	0.000
20	A	27	LEU	0	0.024	0.014	15.542	-0.707	-0.707	0.000	0.000	0.000	0.000
21	A	28	ILE	0	0.006	0.015	16.863	-0.954	-0.954	0.000	0.000	0.000	0.000
22	A	29	VAL	0	-0.052	-0.030	18.543	-0.417	-0.417	0.000	0.000	0.000	0.000
23	A	30	ASN	0	0.001	0.005	12.890	0.187	0.187	0.000	0.000	0.000	0.000
24	A	31	SER	0	-0.057	-0.031	13.804	-1.322	-1.322	0.000	0.000	0.000	0.000
25	A	32	LYS	1	0.842	0.912	13.508	18.937	18.937	0.000	0.000	0.000	0.000
26	A	33	GLY	0	0.038	0.030	17.380	0.280	0.280	0.000	0.000	0.000	0.000
27	A	34	GLN	0	-0.057	-0.035	20.967	-0.195	-0.195	0.000	0.000	0.000	0.000
28	A	35	PHE	0	0.058	0.026	24.092	-0.149	-0.149	0.000	0.000	0.000	0.000
29	A	36	PRO	0	-0.015	-0.010	24.359	0.358	0.358	0.000	0.000	0.000	0.000
30	A	37	GLU	-1	-0.893	-0.949	27.411	-9.736	-9.736	0.000	0.000	0.000	0.000
31	A	38	VAL	0	-0.030	-0.008	30.242	0.250	0.250	0.000	0.000	0.000	0.000
32	A	39	TYR	0	0.015	0.007	28.753	-0.240	-0.240	0.000	0.000	0.000	0.000
33	A	40	VAL	0	0.023	0.009	27.578	0.308	0.308	0.000	0.000	0.000	0.000
34	A	41	PRO	0	-0.062	-0.036	27.673	-0.368	-0.368	0.000	0.000	0.000	0.000
35	A	42	THR	0	0.006	0.019	22.513	0.185	0.185	0.000	0.000	0.000	0.000
36	A	43	VAL	0	-0.026	-0.008	25.671	0.291	0.291	0.000	0.000	0.000	0.000
37	A	44	PHE	0	-0.018	-0.040	21.081	0.112	0.112	0.000	0.000	0.000	0.000
38	A	45	GLU	-1	-0.913	-0.948	18.646	-14.171	-14.171	0.000	0.000	0.000	0.000
39	A	46	ASN	0	-0.034	-0.008	14.911	-0.142	-0.142	0.000	0.000	0.000	0.000
40	A	47	TYR	0	0.019	0.012	13.581	-0.072	-0.072	0.000	0.000	0.000	0.000
41	A	48	VAL	0	-0.020	-0.020	7.062	-0.926	-0.926	0.000	0.000	0.000	0.000
42	A	49	ALA	0	-0.014	-0.001	8.493	1.400	1.400	0.000	0.000	0.000	0.000
44	A	51	VAL	0	-0.024	-0.012	5.466	4.914	4.914	0.000	0.000	0.000	0.000
45	A	52	GLU	-1	-0.837	-0.915	5.762	-46.760	-46.760	0.000	0.000	0.000	0.000
46	A	53	VAL	0	0.028	0.013	7.860	3.471	3.471	0.000	0.000	0.000	0.000
47	A	54	ASP	-1	-0.834	-0.911	9.142	-24.092	-24.092	0.000	0.000	0.000	0.000
48	A	55	GLY	0	-0.031	-0.008	9.306	0.196	0.196	0.000	0.000	0.000	0.000
49	A	56	ARG	1	0.874	0.938	5.525	26.980	26.980	0.000	0.000	0.000	0.000
54	A	61	ALA	0	0.014	0.003	7.212	1.984	1.984	0.000	0.000	0.000	0.000
55	A	62	LEU	0	-0.019	-0.013	10.087	0.875	0.875	0.000	0.000	0.000	0.000
56	A	63	TRP	0	0.038	0.014	13.101	1.199	1.199	0.000	0.000	0.000	0.000
57	A	64	ASP	-1	-0.733	-0.866	16.530	-13.358	-13.358	0.000	0.000	0.000	0.000
58	A	65	THR	0	-0.038	-0.046	19.635	0.461	0.461	0.000	0.000	0.000	0.000
59	A	66	ALA	0	0.010	0.016	23.097	0.215	0.215	0.000	0.000	0.000	0.000
60	A	67	GLY	0	-0.005	-0.002	26.787	-0.080	-0.080	0.000	0.000	0.000	0.000
61	A	68	GLN	0	-0.026	-0.027	28.716	0.414	0.414	0.000	0.000	0.000	0.000
62	A	69	GLU	-1	-0.766	-0.880	31.811	-9.111	-9.111	0.000	0.000	0.000	0.000
63	A	70	ASP	-1	-0.935	-0.953	34.117	-8.412	-8.412	0.000	0.000	0.000	0.000
64	A	71	TYR	0	-0.123	-0.083	29.270	0.038	0.038	0.000	0.000	0.000	0.000
65	A	72	ASP	-1	-0.755	-0.862	29.730	-10.004	-10.004	0.000	0.000	0.000	0.000
66	A	73	ARG	1	0.905	0.941	29.288	9.180	9.180	0.000	0.000	0.000	0.000
67	A	74	LEU	0	-0.011	-0.005	25.726	-0.033	-0.033	0.000	0.000	0.000	0.000
68	A	75	ARG	1	0.744	0.832	24.593	10.338	10.338	0.000	0.000	0.000	0.000
69	A	76	PRO	0	0.000	-0.006	23.930	-0.574	-0.574	0.000	0.000	0.000	0.000
70	A	77	LEU	0	-0.019	-0.006	23.198	-0.283	-0.283	0.000	0.000	0.000	0.000
71	A	78	SER	0	-0.013	-0.010	19.913	-0.772	-0.772	0.000	0.000	0.000	0.000
72	A	79	TYR	0	-0.010	-0.040	18.909	-1.087	-1.087	0.000	0.000	0.000	0.000
73	A	80	PRO	0	-0.022	0.003	19.080	-0.744	-0.744	0.000	0.000	0.000	0.000
74	A	81	ASP	-1	-0.905	-0.933	15.505	-17.344	-17.344	0.000	0.000	0.000	0.000
75	A	82	SER	0	-0.039	-0.053	14.462	-1.838	-1.838	0.000	0.000	0.000	0.000
76	A	83	ASN	0	-0.059	-0.038	10.906	-2.038	-2.038	0.000	0.000	0.000	0.000
77	A	84	VAL	0	0.010	0.014	12.955	0.179	0.179	0.000	0.000	0.000	0.000
78	A	85	VAL	0	0.016	0.005	15.417	-0.259	-0.259	0.000	0.000	0.000	0.000
79	A	86	LEU	0	-0.020	-0.006	16.582	0.306	0.306	0.000	0.000	0.000	0.000
80	A	87	ILE	0	0.040	0.016	19.700	0.220	0.220	0.000	0.000	0.000	0.000
81	A	88	CYS	0	-0.070	-0.033	22.350	-0.115	-0.115	0.000	0.000	0.000	0.000
82	A	89	PHE	0	0.054	0.024	24.976	0.232	0.232	0.000	0.000	0.000	0.000
83	A	90	SER	0	-0.032	-0.060	28.213	-0.387	-0.387	0.000	0.000	0.000	0.000
84	A	91	ILE	0	-0.029	-0.001	30.002	0.259	0.259	0.000	0.000	0.000	0.000
85	A	92	ASP	-1	-0.821	-0.876	32.553	-8.923	-8.923	0.000	0.000	0.000	0.000
86	A	93	LEU	0	0.028	0.013	33.976	0.210	0.210	0.000	0.000	0.000	0.000
87	A	94	PRO	0	0.058	0.041	34.805	-0.294	-0.294	0.000	0.000	0.000	0.000
88	A	95	ASP	-1	-0.800	-0.880	35.994	-8.034	-8.034	0.000	0.000	0.000	0.000
89	A	96	SER	0	-0.037	-0.030	31.602	-0.265	-0.265	0.000	0.000	0.000	0.000
90	A	97	LEU	0	-0.058	-0.039	30.912	-0.375	-0.375	0.000	0.000	0.000	0.000
91	A	98	GLU	-1	-0.865	-0.911	33.009	-8.254	-8.254	0.000	0.000	0.000	0.000
92	A	99	ASN	0	0.012	-0.013	32.592	0.026	0.026	0.000	0.000	0.000	0.000
93	A	100	VAL	0	-0.082	-0.043	28.328	-0.323	-0.323	0.000	0.000	0.000	0.000
94	A	101	GLN	0	-0.036	-0.038	30.622	-0.361	-0.361	0.000	0.000	0.000	0.000
95	A	102	GLU	-1	-0.935	-0.964	33.181	-7.935	-7.935	0.000	0.000	0.000	0.000
96	A	103	LYS	1	0.804	0.902	30.903	9.617	9.617	0.000	0.000	0.000	0.000
97	A	104	TRP	0	-0.033	-0.038	26.724	-0.387	-0.387	0.000	0.000	0.000	0.000
98	A	105	ILE	0	0.035	0.017	27.512	-0.406	-0.406	0.000	0.000	0.000	0.000
99	A	106	ALA	0	-0.017	0.006	28.565	-0.171	-0.171	0.000	0.000	0.000	0.000
100	A	107	GLU	-1	-0.767	-0.824	27.268	-11.118	-11.118	0.000	0.000	0.000	0.000
101	A	108	VAL	0	0.017	-0.003	22.706	-0.308	-0.308	0.000	0.000	0.000	0.000
102	A	109	LEU	0	0.006	-0.003	24.641	-0.382	-0.382	0.000	0.000	0.000	0.000
103	A	110	HIS	0	-0.082	-0.021	26.900	0.312	0.312	0.000	0.000	0.000	0.000
104	A	111	PHE	0	-0.051	-0.043	24.192	-0.024	-0.024	0.000	0.000	0.000	0.000
105	A	112	CYS	0	-0.048	-0.010	20.486	-0.670	-0.670	0.000	0.000	0.000	0.000
106	A	113	GLN	0	0.042	0.026	22.295	-0.318	-0.318	0.000	0.000	0.000	0.000
107	A	114	GLY	0	-0.020	-0.015	22.586	-0.397	-0.397	0.000	0.000	0.000	0.000
108	A	115	VAL	0	-0.045	-0.004	16.992	-0.673	-0.673	0.000	0.000	0.000	0.000
109	A	116	PRO	0	0.003	0.005	16.457	0.707	0.707	0.000	0.000	0.000	0.000
110	A	117	ILE	0	0.045	0.028	18.595	-0.480	-0.480	0.000	0.000	0.000	0.000
111	A	118	ILE	0	-0.026	-0.005	16.990	0.049	0.049	0.000	0.000	0.000	0.000
112	A	119	LEU	0	0.011	0.023	20.904	-0.019	-0.019	0.000	0.000	0.000	0.000
113	A	120	VAL	0	-0.008	-0.035	20.580	-0.231	-0.231	0.000	0.000	0.000	0.000
114	A	121	GLY	0	0.075	0.046	23.869	0.318	0.318	0.000	0.000	0.000	0.000
115	A	122	CYS	0	-0.059	-0.038	24.942	-0.461	-0.461	0.000	0.000	0.000	0.000
116	A	123	LYS	1	0.857	0.935	26.964	10.061	10.061	0.000	0.000	0.000	0.000
117	A	124	VAL	0	0.040	0.015	27.768	0.355	0.355	0.000	0.000	0.000	0.000
118	A	125	ASP	-1	-0.895	-0.931	29.916	-9.835	-9.835	0.000	0.000	0.000	0.000
119	A	126	LEU	0	0.003	-0.005	32.207	0.260	0.260	0.000	0.000	0.000	0.000
120	A	127	ARG	1	0.767	0.851	31.171	9.701	9.701	0.000	0.000	0.000	0.000
121	A	128	ASN	0	-0.003	-0.019	35.755	0.259	0.259	0.000	0.000	0.000	0.000
122	A	129	ASP	-1	-0.807	-0.866	37.712	-7.679	-7.679	0.000	0.000	0.000	0.000
123	A	130	PRO	0	-0.010	-0.010	39.316	0.068	0.068	0.000	0.000	0.000	0.000
124	A	131	GLN	0	-0.050	-0.030	41.649	0.282	0.282	0.000	0.000	0.000	0.000
125	A	132	THR	0	0.013	-0.016	37.287	0.028	0.028	0.000	0.000	0.000	0.000
126	A	133	ILE	0	-0.035	-0.016	40.448	0.075	0.075	0.000	0.000	0.000	0.000
127	A	134	GLU	-1	-0.961	-0.988	42.587	-6.344	-6.344	0.000	0.000	0.000	0.000
128	A	135	GLN	0	-0.050	-0.027	40.469	0.090	0.090	0.000	0.000	0.000	0.000
129	A	136	LEU	0	0.016	0.009	38.772	0.102	0.102	0.000	0.000	0.000	0.000
130	A	137	ARG	1	0.945	0.988	43.356	6.411	6.411	0.000	0.000	0.000	0.000
131	A	138	GLN	0	-0.105	-0.056	46.828	0.090	0.090	0.000	0.000	0.000	0.000
132	A	139	GLU	-1	-0.880	-0.926	42.087	-7.366	-7.366	0.000	0.000	0.000	0.000
133	A	140	GLY	0	-0.056	-0.014	46.110	0.011	0.011	0.000	0.000	0.000	0.000
134	A	141	GLN	0	-0.082	-0.064	40.525	-0.056	-0.056	0.000	0.000	0.000	0.000
135	A	142	GLN	0	-0.044	-0.032	40.824	0.257	0.257	0.000	0.000	0.000	0.000
136	A	143	PRO	0	-0.004	-0.010	36.472	-0.105	-0.105	0.000	0.000	0.000	0.000
137	A	144	VAL	0	0.003	0.031	33.036	0.075	0.075	0.000	0.000	0.000	0.000
138	A	145	THR	0	-0.043	-0.048	34.417	-0.232	-0.232	0.000	0.000	0.000	0.000
139	A	146	SER	0	-0.009	-0.023	31.498	-0.059	-0.059	0.000	0.000	0.000	0.000
140	A	147	GLN	0	-0.026	-0.017	32.169	-0.245	-0.245	0.000	0.000	0.000	0.000
141	A	148	GLU	-1	-0.790	-0.865	34.509	-8.305	-8.305	0.000	0.000	0.000	0.000
142	A	149	GLY	0	0.041	0.021	30.740	-0.095	-0.095	0.000	0.000	0.000	0.000
143	A	150	GLN	0	-0.053	-0.051	28.203	-0.543	-0.543	0.000	0.000	0.000	0.000
144	A	151	SER	0	-0.024	-0.002	30.859	-0.038	-0.038	0.000	0.000	0.000	0.000
145	A	152	VAL	0	0.029	0.006	30.180	-0.073	-0.073	0.000	0.000	0.000	0.000
146	A	153	ALA	0	-0.003	-0.001	26.889	-0.238	-0.238	0.000	0.000	0.000	0.000
147	A	154	ASP	-1	-0.902	-0.950	28.202	-10.471	-10.471	0.000	0.000	0.000	0.000
148	A	155	GLN	0	-0.074	-0.029	30.407	0.079	0.079	0.000	0.000	0.000	0.000
149	A	156	ILE	0	-0.057	-0.026	26.360	0.048	0.048	0.000	0.000	0.000	0.000
150	A	157	GLY	0	-0.028	0.000	27.561	-0.279	-0.279	0.000	0.000	0.000	0.000
151	A	158	ALA	0	-0.027	-0.001	23.732	-0.492	-0.492	0.000	0.000	0.000	0.000
152	A	159	THR	0	-0.048	-0.038	19.542	0.035	0.035	0.000	0.000	0.000	0.000
153	A	160	GLY	0	-0.022	-0.020	21.026	-0.579	-0.579	0.000	0.000	0.000	0.000
154	A	161	TYR	0	-0.030	-0.031	22.596	0.033	0.033	0.000	0.000	0.000	0.000
155	A	162	TYR	0	-0.028	-0.013	20.119	-0.276	-0.276	0.000	0.000	0.000	0.000
156	A	163	GLU	-1	-0.739	-0.807	23.713	-9.916	-9.916	0.000	0.000	0.000	0.000
157	A	164	CYS	0	-0.058	-0.023	22.663	-0.339	-0.339	0.000	0.000	0.000	0.000
158	A	165	SER	0	-0.027	-0.046	24.667	0.384	0.384	0.000	0.000	0.000	0.000
159	A	166	ALA	0	0.036	0.008	23.447	-0.178	-0.178	0.000	0.000	0.000	0.000
160	A	167	LYS	1	0.939	0.982	24.432	9.221	9.221	0.000	0.000	0.000	0.000
161	A	168	THR	0	-0.018	-0.028	27.004	0.115	0.115	0.000	0.000	0.000	0.000
162	A	169	GLY	0	0.012	0.017	22.924	-0.060	-0.060	0.000	0.000	0.000	0.000
163	A	170	TYR	0	-0.008	-0.004	22.531	-0.521	-0.521	0.000	0.000	0.000	0.000
164	A	171	GLY	0	0.068	0.026	22.162	0.097	0.097	0.000	0.000	0.000	0.000
165	A	172	VAL	0	-0.037	-0.002	18.204	-0.482	-0.482	0.000	0.000	0.000	0.000
166	A	173	ARG	1	0.860	0.912	14.882	16.071	16.071	0.000	0.000	0.000	0.000
167	A	174	GLU	-1	-0.825	-0.917	15.722	-16.072	-16.072	0.000	0.000	0.000	0.000
168	A	175	VAL	0	0.027	0.021	17.254	-0.440	-0.440	0.000	0.000	0.000	0.000
169	A	176	PHE	0	0.036	0.013	12.708	-0.573	-0.573	0.000	0.000	0.000	0.000
170	A	177	GLU	-1	-0.843	-0.895	12.327	-21.084	-21.084	0.000	0.000	0.000	0.000
171	A	178	ALA	0	-0.024	0.000	13.206	-0.909	-0.909	0.000	0.000	0.000	0.000
172	A	179	ALA	0	0.036	0.009	13.559	-0.262	-0.262	0.000	0.000	0.000	0.000
173	A	180	THR	0	-0.023	-0.026	8.019	-1.615	-1.615	0.000	0.000	0.000	0.000
174	A	181	ARG	1	0.824	0.888	10.607	18.897	18.897	0.000	0.000	0.000	0.000
175	A	182	ALA	0	0.038	0.026	12.749	-0.053	-0.053	0.000	0.000	0.000	0.000
176	A	183	SER	0	-0.069	-0.040	9.750	-0.934	-0.934	0.000	0.000	0.000	0.000
177	A	184	LEU	0	-0.077	-0.072	7.346	-2.792	-2.792	0.000	0.000	0.000	0.000
178	A	185	MET	-1	-0.985	-0.952	11.211	-19.532	-19.532	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:8:SER)