FMO DATABASE

FMODB ID: JYYR9

Calculation Name: 4BAS-A-Xray547

Preferred Name:

Target Type:

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

Ligand 3-letter code: GNP | SO4 | MG

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4BAS

Chain ID: A

ChEMBL ID:

UniProt ID: C9ZVV9

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	176
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1844391.974311
FMO2-HF: Nuclear repulsion	1776245.782256
FMO2-HF: Total energy	-68146.192055
FMO2-MP2: Total energy	-68343.804203

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:6:THR)

Summations of interaction energy for fragment #1(A:6:THR)

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.
-101.976	-93.396	4.712	-5.497	-7.794	-0.065

Interaction energy analysis for fragmet #1(A:6:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.837 / q_NPA : 0.910

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	8	LEU	0	0.037	0.029	2.692	-4.790	-1.889	0.809	-1.430	-2.280	-0.015
4	A	9	GLN	0	0.009	0.007	4.827	4.089	4.101	-0.001	-0.008	-0.003	0.000
47	A	52	ARG	1	0.966	0.977	3.637	47.239	47.862	0.010	-0.161	-0.472	0.000
48	A	53	VAL	0	-0.025	-0.023	2.188	-37.135	-32.745	3.885	-3.786	-4.487	-0.049
49	A	54	ALA	0	0.021	0.027	3.577	11.520	12.015	0.011	-0.095	-0.412	-0.001
173	A	178	SER	0	-0.049	-0.023	4.068	-2.968	-2.832	-0.001	-0.016	-0.120	0.000
174	A	179	ARG	1	0.914	0.971	5.076	21.885	21.908	-0.001	-0.001	-0.020	0.000
5	A	10	VAL	0	-0.007	-0.009	8.324	0.662	0.662	0.000	0.000	0.000	0.000
6	A	11	VAL	0	0.039	0.029	10.849	0.928	0.928	0.000	0.000	0.000	0.000
7	A	12	MET	0	-0.028	0.001	14.678	0.039	0.039	0.000	0.000	0.000	0.000
8	A	13	CYS	0	0.012	0.023	16.839	0.636	0.636	0.000	0.000	0.000	0.000
9	A	14	GLY	0	0.099	0.044	20.168	-0.166	-0.166	0.000	0.000	0.000	0.000
10	A	15	LEU	0	-0.007	0.009	23.318	0.034	0.034	0.000	0.000	0.000	0.000
11	A	16	ASP	-1	-0.832	-0.896	26.105	-10.342	-10.342	0.000	0.000	0.000	0.000
12	A	17	ASN	0	0.024	-0.006	28.447	-0.019	-0.019	0.000	0.000	0.000	0.000
13	A	18	SER	0	-0.003	-0.005	24.625	-0.124	-0.124	0.000	0.000	0.000	0.000
14	A	19	GLY	0	0.053	0.024	24.471	-0.107	-0.107	0.000	0.000	0.000	0.000
15	A	20	LYS	1	0.808	0.923	20.110	12.710	12.710	0.000	0.000	0.000	0.000
16	A	21	THR	0	0.058	-0.006	19.674	-0.434	-0.434	0.000	0.000	0.000	0.000
17	A	22	THR	0	-0.044	-0.012	20.911	-0.219	-0.219	0.000	0.000	0.000	0.000
18	A	23	ILE	0	0.008	0.004	17.122	-0.314	-0.314	0.000	0.000	0.000	0.000
19	A	24	ILE	0	0.002	0.001	13.133	-0.675	-0.675	0.000	0.000	0.000	0.000
20	A	25	ASN	0	-0.011	-0.030	16.223	-1.031	-1.031	0.000	0.000	0.000	0.000
21	A	26	GLN	0	-0.057	-0.015	18.399	-0.251	-0.251	0.000	0.000	0.000	0.000
22	A	27	VAL	0	-0.053	-0.022	12.683	-0.363	-0.363	0.000	0.000	0.000	0.000
23	A	28	LYS	1	0.803	0.913	12.857	15.678	15.678	0.000	0.000	0.000	0.000
24	A	29	PRO	0	0.038	0.016	13.315	0.855	0.855	0.000	0.000	0.000	0.000
25	A	30	ALA	0	0.050	0.025	15.875	0.788	0.788	0.000	0.000	0.000	0.000
26	A	31	GLN	0	-0.041	-0.021	19.533	-0.280	-0.280	0.000	0.000	0.000	0.000
27	A	32	SER	0	-0.021	0.010	16.902	-0.082	-0.082	0.000	0.000	0.000	0.000
28	A	33	SER	0	-0.014	-0.013	18.984	0.296	0.296	0.000	0.000	0.000	0.000
29	A	34	SER	0	-0.028	-0.032	20.394	0.599	0.599	0.000	0.000	0.000	0.000
30	A	35	LYS	1	0.959	0.972	24.130	10.186	10.186	0.000	0.000	0.000	0.000
31	A	36	HIS	0	-0.005	-0.002	27.007	0.182	0.182	0.000	0.000	0.000	0.000
32	A	37	ILE	0	0.017	0.021	22.943	-0.341	-0.341	0.000	0.000	0.000	0.000
33	A	38	THR	0	-0.011	-0.003	26.907	0.294	0.294	0.000	0.000	0.000	0.000
34	A	39	ALA	0	-0.006	-0.009	26.586	-0.365	-0.365	0.000	0.000	0.000	0.000
35	A	40	THR	0	0.006	0.013	22.408	0.418	0.418	0.000	0.000	0.000	0.000
36	A	41	VAL	0	-0.037	-0.019	25.668	0.275	0.275	0.000	0.000	0.000	0.000
37	A	42	GLY	0	0.017	0.004	26.099	-0.196	-0.196	0.000	0.000	0.000	0.000
38	A	43	TYR	0	-0.012	-0.026	19.490	0.089	0.089	0.000	0.000	0.000	0.000
39	A	44	ASN	0	0.007	0.017	19.893	0.545	0.545	0.000	0.000	0.000	0.000
40	A	45	VAL	0	-0.004	-0.009	15.018	-0.438	-0.438	0.000	0.000	0.000	0.000
41	A	46	GLU	-1	-0.825	-0.894	14.807	-17.265	-17.265	0.000	0.000	0.000	0.000
42	A	47	THR	0	-0.017	-0.009	12.103	-1.293	-1.293	0.000	0.000	0.000	0.000
43	A	48	PHE	0	-0.029	-0.017	11.047	1.311	1.311	0.000	0.000	0.000	0.000
44	A	49	GLU	-1	-0.925	-0.957	7.287	-39.369	-39.369	0.000	0.000	0.000	0.000
45	A	50	LYS	1	0.892	0.945	7.324	31.537	31.537	0.000	0.000	0.000	0.000
46	A	51	GLY	0	0.011	0.007	6.986	-2.425	-2.425	0.000	0.000	0.000	0.000
50	A	55	PHE	0	0.023	-0.005	5.567	-4.244	-4.244	0.000	0.000	0.000	0.000
51	A	56	THR	0	-0.001	0.000	7.689	2.957	2.957	0.000	0.000	0.000	0.000
52	A	57	VAL	0	-0.024	-0.010	10.395	-0.018	-0.018	0.000	0.000	0.000	0.000
53	A	58	PHE	0	0.042	0.022	12.605	1.259	1.259	0.000	0.000	0.000	0.000
54	A	59	ASP	-1	-0.777	-0.874	15.935	-14.355	-14.355	0.000	0.000	0.000	0.000
55	A	60	MET	0	-0.002	0.016	18.376	0.478	0.478	0.000	0.000	0.000	0.000
56	A	61	GLY	0	0.034	0.009	21.163	0.315	0.315	0.000	0.000	0.000	0.000
57	A	62	GLY	0	0.001	-0.007	24.894	0.029	0.029	0.000	0.000	0.000	0.000
58	A	63	ALA	0	0.016	0.011	26.306	0.291	0.291	0.000	0.000	0.000	0.000
59	A	64	LYS	1	0.891	0.923	29.216	9.661	9.661	0.000	0.000	0.000	0.000
60	A	65	LYS	1	0.943	0.968	30.477	9.105	9.105	0.000	0.000	0.000	0.000
61	A	66	PHE	0	0.017	0.007	26.393	0.113	0.113	0.000	0.000	0.000	0.000
62	A	67	ARG	1	0.800	0.904	25.714	10.117	10.117	0.000	0.000	0.000	0.000
63	A	68	GLY	0	0.018	0.015	25.574	-0.266	-0.266	0.000	0.000	0.000	0.000
64	A	69	LEU	0	0.014	0.005	23.992	-0.038	-0.038	0.000	0.000	0.000	0.000
65	A	70	TRP	0	-0.045	-0.042	21.254	-0.535	-0.535	0.000	0.000	0.000	0.000
66	A	71	GLU	-1	-0.863	-0.948	20.182	-12.263	-12.263	0.000	0.000	0.000	0.000
67	A	72	THR	0	-0.052	-0.018	20.930	-0.082	-0.082	0.000	0.000	0.000	0.000
68	A	73	TYR	0	-0.020	-0.018	16.514	-0.156	-0.156	0.000	0.000	0.000	0.000
69	A	74	TYR	0	0.038	0.005	15.902	-0.526	-0.526	0.000	0.000	0.000	0.000
70	A	75	ASP	-1	-0.785	-0.872	15.791	-18.245	-18.245	0.000	0.000	0.000	0.000
71	A	76	ASN	0	-0.099	-0.065	12.136	-1.335	-1.335	0.000	0.000	0.000	0.000
72	A	77	ILE	0	-0.112	-0.024	11.070	-2.003	-2.003	0.000	0.000	0.000	0.000
73	A	78	ASP	-1	-0.779	-0.893	6.582	-34.247	-34.247	0.000	0.000	0.000	0.000
74	A	79	ALA	0	-0.033	-0.030	9.061	0.547	0.547	0.000	0.000	0.000	0.000
75	A	80	VAL	0	0.006	0.014	11.116	0.350	0.350	0.000	0.000	0.000	0.000
76	A	81	ILE	0	-0.013	-0.001	12.273	-0.142	-0.142	0.000	0.000	0.000	0.000
77	A	82	PHE	0	0.011	-0.007	15.678	0.742	0.742	0.000	0.000	0.000	0.000
78	A	83	VAL	0	-0.050	-0.018	19.506	0.169	0.169	0.000	0.000	0.000	0.000
79	A	84	VAL	0	-0.011	-0.017	21.724	0.446	0.446	0.000	0.000	0.000	0.000
80	A	85	ASP	-1	-0.805	-0.879	25.327	-10.227	-10.227	0.000	0.000	0.000	0.000
81	A	86	SER	0	-0.029	-0.032	28.029	0.358	0.358	0.000	0.000	0.000	0.000
82	A	87	SER	0	-0.026	-0.023	29.599	0.297	0.297	0.000	0.000	0.000	0.000
83	A	88	ASP	-1	-0.819	-0.887	31.405	-8.985	-8.985	0.000	0.000	0.000	0.000
84	A	89	HIS	0	0.019	-0.013	33.140	-0.220	-0.220	0.000	0.000	0.000	0.000
85	A	90	LEU	0	-0.031	-0.006	35.197	0.109	0.109	0.000	0.000	0.000	0.000
86	A	91	ARG	1	0.767	0.840	30.904	9.593	9.593	0.000	0.000	0.000	0.000
87	A	92	LEU	0	0.064	0.037	30.013	-0.272	-0.272	0.000	0.000	0.000	0.000
88	A	93	CYS	0	0.013	0.012	31.312	-0.216	-0.216	0.000	0.000	0.000	0.000
89	A	94	VAL	0	0.015	0.011	30.413	-0.068	-0.068	0.000	0.000	0.000	0.000
90	A	95	VAL	0	-0.019	-0.005	26.095	-0.254	-0.254	0.000	0.000	0.000	0.000
91	A	96	LYS	1	0.931	0.971	27.369	8.995	8.995	0.000	0.000	0.000	0.000
92	A	97	SER	0	-0.011	-0.015	28.873	-0.159	-0.159	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.806	-0.895	26.087	-10.467	-10.467	0.000	0.000	0.000	0.000
94	A	99	ILE	0	0.012	0.015	23.425	-0.350	-0.350	0.000	0.000	0.000	0.000
95	A	100	GLN	0	-0.011	-0.017	24.968	-0.063	-0.063	0.000	0.000	0.000	0.000
96	A	101	ALA	0	-0.061	-0.019	27.274	0.043	0.043	0.000	0.000	0.000	0.000
97	A	102	MET	0	0.001	0.003	19.012	0.001	0.001	0.000	0.000	0.000	0.000
98	A	103	LEU	0	0.003	-0.004	21.648	-0.339	-0.339	0.000	0.000	0.000	0.000
99	A	104	LYS	1	0.877	0.945	23.658	9.694	9.694	0.000	0.000	0.000	0.000
100	A	105	HIS	0	0.026	0.029	22.117	-0.019	-0.019	0.000	0.000	0.000	0.000
101	A	106	GLU	-1	-0.857	-0.936	22.429	-12.802	-12.802	0.000	0.000	0.000	0.000
102	A	107	ASP	-1	-0.867	-0.939	17.982	-15.403	-15.403	0.000	0.000	0.000	0.000
103	A	108	ILE	0	-0.083	-0.038	17.319	-0.954	-0.954	0.000	0.000	0.000	0.000
104	A	109	ARG	1	0.872	0.935	19.125	11.114	11.114	0.000	0.000	0.000	0.000
105	A	110	ARG	1	0.889	0.959	13.297	18.414	18.414	0.000	0.000	0.000	0.000
106	A	111	GLU	-1	-0.941	-0.968	17.733	-14.421	-14.421	0.000	0.000	0.000	0.000
107	A	112	LEU	0	-0.033	-0.021	11.329	-0.262	-0.262	0.000	0.000	0.000	0.000
108	A	113	PRO	0	0.013	-0.013	11.802	0.707	0.707	0.000	0.000	0.000	0.000
109	A	114	GLY	0	0.021	0.025	12.766	0.658	0.658	0.000	0.000	0.000	0.000
110	A	115	GLY	0	0.003	0.007	13.866	0.367	0.367	0.000	0.000	0.000	0.000
111	A	116	GLY	0	-0.023	0.000	14.143	0.476	0.476	0.000	0.000	0.000	0.000
112	A	117	ARG	1	0.836	0.914	15.213	13.882	13.882	0.000	0.000	0.000	0.000
113	A	118	VAL	0	0.071	0.034	13.400	-0.804	-0.804	0.000	0.000	0.000	0.000
114	A	119	PRO	0	0.015	0.033	10.674	1.416	1.416	0.000	0.000	0.000	0.000
115	A	120	PHE	0	-0.004	-0.016	13.962	-0.132	-0.132	0.000	0.000	0.000	0.000
116	A	121	LEU	0	-0.025	0.003	13.315	0.283	0.283	0.000	0.000	0.000	0.000
117	A	122	PHE	0	0.015	-0.008	15.972	0.280	0.280	0.000	0.000	0.000	0.000
118	A	123	PHE	0	-0.007	-0.008	15.960	-0.067	-0.067	0.000	0.000	0.000	0.000
119	A	124	ALA	0	0.029	0.014	21.024	0.405	0.405	0.000	0.000	0.000	0.000
120	A	125	ASN	0	0.037	0.003	23.431	0.043	0.043	0.000	0.000	0.000	0.000
121	A	126	LYS	1	0.814	0.911	25.186	10.817	10.817	0.000	0.000	0.000	0.000
122	A	127	MET	0	-0.002	0.012	26.507	0.211	0.211	0.000	0.000	0.000	0.000
123	A	128	ASP	-1	-0.895	-0.959	29.167	-10.236	-10.236	0.000	0.000	0.000	0.000
124	A	129	ALA	0	-0.015	0.003	31.814	0.314	0.314	0.000	0.000	0.000	0.000
125	A	130	ALA	0	0.010	-0.009	33.730	0.072	0.072	0.000	0.000	0.000	0.000
126	A	131	GLY	0	-0.004	-0.009	36.583	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	132	ALA	0	-0.042	-0.005	31.352	-0.052	-0.052	0.000	0.000	0.000	0.000
128	A	133	LYS	1	0.918	0.973	31.316	8.876	8.876	0.000	0.000	0.000	0.000
129	A	134	THR	0	-0.021	-0.046	29.514	-0.443	-0.443	0.000	0.000	0.000	0.000
130	A	135	ALA	0	0.016	-0.013	24.913	0.038	0.038	0.000	0.000	0.000	0.000
131	A	136	ALA	0	0.031	0.017	26.863	-0.086	-0.086	0.000	0.000	0.000	0.000
132	A	137	GLU	-1	-0.804	-0.876	29.125	-8.903	-8.903	0.000	0.000	0.000	0.000
133	A	138	LEU	0	-0.027	-0.018	26.996	0.121	0.121	0.000	0.000	0.000	0.000
134	A	139	VAL	0	-0.004	-0.001	25.587	-0.083	-0.083	0.000	0.000	0.000	0.000
135	A	140	GLU	-1	-0.898	-0.942	28.219	-8.892	-8.892	0.000	0.000	0.000	0.000
136	A	141	ILE	0	-0.053	-0.033	31.986	0.160	0.160	0.000	0.000	0.000	0.000
137	A	142	LEU	0	-0.049	-0.031	26.689	0.111	0.111	0.000	0.000	0.000	0.000
138	A	143	ASP	-1	-0.852	-0.901	30.374	-9.383	-9.383	0.000	0.000	0.000	0.000
139	A	144	LEU	0	-0.015	-0.006	23.269	-0.115	-0.115	0.000	0.000	0.000	0.000
140	A	145	THR	0	0.027	-0.005	25.247	-0.461	-0.461	0.000	0.000	0.000	0.000
141	A	146	THR	0	-0.028	-0.026	26.067	-0.255	-0.255	0.000	0.000	0.000	0.000
142	A	147	LEU	0	-0.099	-0.039	26.065	0.008	0.008	0.000	0.000	0.000	0.000
143	A	148	MET	0	-0.048	-0.006	21.164	-0.514	-0.514	0.000	0.000	0.000	0.000
144	A	149	GLY	0	0.025	0.014	22.699	-0.292	-0.292	0.000	0.000	0.000	0.000
145	A	150	ASP	-1	-0.872	-0.938	21.277	-12.383	-12.383	0.000	0.000	0.000	0.000
146	A	151	HIS	1	0.779	0.889	17.604	14.013	14.013	0.000	0.000	0.000	0.000
147	A	152	PRO	0	0.002	0.018	14.582	0.386	0.386	0.000	0.000	0.000	0.000
148	A	153	PHE	0	0.005	-0.027	16.111	-0.708	-0.708	0.000	0.000	0.000	0.000
149	A	154	VAL	0	-0.001	0.019	16.039	0.300	0.300	0.000	0.000	0.000	0.000
150	A	155	ILE	0	-0.008	-0.009	18.471	-0.101	-0.101	0.000	0.000	0.000	0.000
151	A	156	PHE	0	0.012	0.009	16.495	0.306	0.306	0.000	0.000	0.000	0.000
152	A	157	ALA	0	-0.001	0.007	21.677	0.048	0.048	0.000	0.000	0.000	0.000
153	A	158	SER	0	0.035	0.002	21.655	-0.365	-0.365	0.000	0.000	0.000	0.000
154	A	159	ASN	0	-0.010	-0.005	23.637	0.292	0.292	0.000	0.000	0.000	0.000
155	A	160	GLY	0	0.025	0.004	22.391	-0.361	-0.361	0.000	0.000	0.000	0.000
156	A	161	LEU	0	-0.007	-0.004	23.293	-0.328	-0.328	0.000	0.000	0.000	0.000
157	A	162	LYS	1	0.923	0.953	24.706	10.960	10.960	0.000	0.000	0.000	0.000
158	A	163	GLY	0	0.055	0.046	20.549	-0.218	-0.218	0.000	0.000	0.000	0.000
159	A	164	THR	0	-0.001	-0.010	20.045	-0.614	-0.614	0.000	0.000	0.000	0.000
160	A	165	GLY	0	0.080	0.039	20.225	0.267	0.267	0.000	0.000	0.000	0.000
161	A	166	VAL	0	-0.019	-0.010	16.159	-0.588	-0.588	0.000	0.000	0.000	0.000
162	A	167	HIS	0	0.029	0.014	14.573	-2.191	-2.191	0.000	0.000	0.000	0.000
163	A	168	GLU	-1	-0.854	-0.912	13.953	-17.250	-17.250	0.000	0.000	0.000	0.000
164	A	169	GLY	0	0.017	-0.004	14.450	-0.652	-0.652	0.000	0.000	0.000	0.000
165	A	170	PHE	0	0.014	-0.020	9.881	-0.796	-0.796	0.000	0.000	0.000	0.000
166	A	171	SER	0	-0.065	-0.036	9.763	-2.827	-2.827	0.000	0.000	0.000	0.000
167	A	172	TRP	0	0.004	0.007	9.996	-1.852	-1.852	0.000	0.000	0.000	0.000
168	A	173	LEU	0	0.017	0.014	7.706	-0.542	-0.542	0.000	0.000	0.000	0.000
169	A	174	GLN	0	0.010	-0.003	5.770	1.129	1.129	0.000	0.000	0.000	0.000
170	A	175	GLU	-1	-0.929	-0.952	5.473	-30.592	-30.592	0.000	0.000	0.000	0.000
171	A	176	THR	0	-0.065	-0.043	7.936	0.346	0.346	0.000	0.000	0.000	0.000
172	A	177	ALA	0	0.025	0.005	5.653	0.755	0.755	0.000	0.000	0.000	0.000
175	A	180	GLN	0	-0.094	-0.060	8.159	1.763	1.763	0.000	0.000	0.000	0.000
176	A	181	SER	-1	-0.943	-0.949	5.228	-31.761	-31.761	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:THR)