FMO DATABASE

FMODB ID: 67G5Z

Calculation Name: 3NRJ-I-Xray547

Preferred Name:

Target Type:

Ligand Name: phosphate ion | chloride ion

Ligand 3-letter code: PO4 | CL

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3NRJ

Chain ID: I

ChEMBL ID:

UniProt ID: Q48EB9

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	177
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1788621.276302
FMO2-HF: Nuclear repulsion	1721104.784876
FMO2-HF: Total energy	-67516.491425
FMO2-MP2: Total energy	-67712.878364

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:4:GLU)

Summations of interaction energy for fragment #1(A:4:GLU)

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.
3.081	4.806	-0.014	-0.664	-1.045	0.003

Interaction energy analysis for fragmet #1(A:4:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.062 / q_NPA : -0.042

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	6	MET	0	0.094	0.041	3.848	1.198	2.643	-0.014	-0.594	-0.836	0.003
5	A	8	GLN	0	0.014	0.003	3.984	-0.584	-0.304	0.000	-0.070	-0.209	0.000
4	A	7	SER	0	0.034	0.012	6.640	1.323	1.323	0.000	0.000	0.000	0.000
6	A	9	ASP	-1	-0.833	-0.883	5.198	-3.307	-3.307	0.000	0.000	0.000	0.000
7	A	10	LEU	0	0.027	0.010	6.434	1.431	1.431	0.000	0.000	0.000	0.000
8	A	11	MET	0	-0.025	-0.007	8.851	0.784	0.784	0.000	0.000	0.000	0.000
9	A	12	GLN	0	-0.014	-0.004	7.665	0.510	0.510	0.000	0.000	0.000	0.000
10	A	13	ARG	1	0.795	0.871	8.415	3.448	3.448	0.000	0.000	0.000	0.000
11	A	14	GLY	0	0.044	0.013	11.987	0.387	0.387	0.000	0.000	0.000	0.000
12	A	15	LYS	1	0.852	0.928	11.130	2.880	2.880	0.000	0.000	0.000	0.000
13	A	16	ALA	0	-0.005	0.006	15.122	0.200	0.200	0.000	0.000	0.000	0.000
14	A	17	ILE	0	-0.078	-0.018	16.490	0.164	0.164	0.000	0.000	0.000	0.000
15	A	18	LYS	1	0.922	0.954	19.190	0.895	0.895	0.000	0.000	0.000	0.000
16	A	19	LEU	0	0.018	0.020	22.594	0.047	0.047	0.000	0.000	0.000	0.000
17	A	20	ALA	0	0.004	0.006	22.347	-0.084	-0.084	0.000	0.000	0.000	0.000
18	A	21	VAL	0	-0.037	-0.025	23.267	0.091	0.091	0.000	0.000	0.000	0.000
19	A	22	PHE	0	0.016	0.004	24.060	-0.085	-0.085	0.000	0.000	0.000	0.000
20	A	23	ASP	-1	-0.734	-0.869	26.441	-0.533	-0.533	0.000	0.000	0.000	0.000
21	A	24	VAL	0	-0.049	-0.042	28.414	-0.019	-0.019	0.000	0.000	0.000	0.000
22	A	25	ASP	-1	-0.822	-0.923	31.224	-0.506	-0.506	0.000	0.000	0.000	0.000
23	A	26	GLY	0	0.092	0.066	29.706	0.004	0.004	0.000	0.000	0.000	0.000
24	A	27	VAL	0	-0.051	-0.003	25.468	-0.076	-0.076	0.000	0.000	0.000	0.000
25	A	28	LEU	0	-0.032	-0.028	27.740	-0.036	-0.036	0.000	0.000	0.000	0.000
26	A	29	THR	0	-0.011	-0.008	30.263	0.009	0.009	0.000	0.000	0.000	0.000
27	A	30	ASP	-1	-0.794	-0.891	30.953	-0.598	-0.598	0.000	0.000	0.000	0.000
28	A	31	GLY	0	0.032	0.010	32.416	-0.004	-0.004	0.000	0.000	0.000	0.000
29	A	32	ARG	1	0.782	0.894	33.193	0.578	0.578	0.000	0.000	0.000	0.000
30	A	33	LEU	0	-0.040	-0.016	36.928	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	34	TYR	0	-0.016	-0.004	38.517	0.008	0.008	0.000	0.000	0.000	0.000
32	A	35	PHE	0	0.011	-0.008	41.896	0.001	0.001	0.000	0.000	0.000	0.000
33	A	36	MET	0	-0.024	-0.006	45.745	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	37	GLU	-1	-0.920	-0.966	49.440	-0.223	-0.223	0.000	0.000	0.000	0.000
35	A	38	ASP	-1	-0.866	-0.900	51.332	-0.243	-0.243	0.000	0.000	0.000	0.000
36	A	39	GLY	0	-0.024	-0.007	48.895	0.005	0.005	0.000	0.000	0.000	0.000
37	A	40	SER	0	-0.112	-0.072	47.590	-0.014	-0.014	0.000	0.000	0.000	0.000
38	A	41	GLU	-1	-0.778	-0.888	40.264	-0.388	-0.388	0.000	0.000	0.000	0.000
39	A	42	ILE	0	-0.034	-0.017	42.275	0.000	0.000	0.000	0.000	0.000	0.000
40	A	43	LYS	1	0.780	0.878	36.841	0.444	0.444	0.000	0.000	0.000	0.000
41	A	44	THR	0	0.004	0.014	36.601	0.009	0.009	0.000	0.000	0.000	0.000
42	A	45	PHE	0	0.017	-0.011	33.685	-0.011	-0.011	0.000	0.000	0.000	0.000
43	A	46	ASN	0	0.036	0.026	30.894	0.008	0.008	0.000	0.000	0.000	0.000
44	A	47	THR	0	-0.010	-0.018	32.930	-0.007	-0.007	0.000	0.000	0.000	0.000
45	A	48	LEU	0	0.043	0.028	28.553	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	49	ASP	-1	-0.769	-0.901	27.179	-0.979	-0.979	0.000	0.000	0.000	0.000
47	A	50	GLY	0	-0.020	-0.016	28.744	-0.007	-0.007	0.000	0.000	0.000	0.000
48	A	51	GLN	0	-0.031	-0.032	29.504	0.049	0.049	0.000	0.000	0.000	0.000
49	A	52	GLY	0	0.016	-0.002	26.339	-0.015	-0.015	0.000	0.000	0.000	0.000
50	A	53	ILE	0	0.046	0.005	26.425	-0.016	-0.016	0.000	0.000	0.000	0.000
51	A	54	LYS	1	0.924	0.969	27.979	0.595	0.595	0.000	0.000	0.000	0.000
52	A	55	MET	0	0.008	0.021	25.853	0.033	0.033	0.000	0.000	0.000	0.000
53	A	56	LEU	0	0.003	0.012	22.112	-0.014	-0.014	0.000	0.000	0.000	0.000
54	A	57	ILE	0	0.007	0.012	25.517	0.008	0.008	0.000	0.000	0.000	0.000
55	A	58	ALA	0	-0.033	-0.018	28.516	0.029	0.029	0.000	0.000	0.000	0.000
56	A	59	SER	0	-0.079	-0.043	24.307	-0.010	-0.010	0.000	0.000	0.000	0.000
57	A	60	GLY	0	-0.001	0.005	25.469	-0.010	-0.010	0.000	0.000	0.000	0.000
58	A	61	VAL	0	-0.076	-0.027	22.106	0.003	0.003	0.000	0.000	0.000	0.000
59	A	62	THR	0	-0.013	-0.029	25.335	0.012	0.012	0.000	0.000	0.000	0.000
60	A	63	THR	0	0.048	0.004	26.272	-0.041	-0.041	0.000	0.000	0.000	0.000
61	A	64	ALA	0	-0.020	-0.018	27.755	0.066	0.066	0.000	0.000	0.000	0.000
62	A	65	ILE	0	-0.016	0.001	28.420	-0.046	-0.046	0.000	0.000	0.000	0.000
63	A	66	ILE	0	-0.003	-0.002	27.733	0.052	0.052	0.000	0.000	0.000	0.000
64	A	67	SER	0	0.035	0.019	30.134	-0.017	-0.017	0.000	0.000	0.000	0.000
65	A	68	GLY	0	0.075	0.049	32.833	0.028	0.028	0.000	0.000	0.000	0.000
66	A	69	ARG	1	0.818	0.897	34.887	0.415	0.415	0.000	0.000	0.000	0.000
67	A	70	LYS	1	0.995	0.974	37.310	0.282	0.282	0.000	0.000	0.000	0.000
68	A	71	THR	0	0.013	0.008	39.381	0.014	0.014	0.000	0.000	0.000	0.000
69	A	72	ALA	0	0.056	0.020	40.669	-0.014	-0.014	0.000	0.000	0.000	0.000
70	A	73	ILE	0	-0.031	-0.007	39.579	-0.007	-0.007	0.000	0.000	0.000	0.000
71	A	74	VAL	0	0.069	0.028	35.307	-0.017	-0.017	0.000	0.000	0.000	0.000
72	A	75	GLU	-1	-0.879	-0.923	37.314	-0.346	-0.346	0.000	0.000	0.000	0.000
73	A	76	ARG	1	0.940	0.968	39.411	0.334	0.334	0.000	0.000	0.000	0.000
74	A	77	ARG	1	0.911	0.967	32.827	0.599	0.599	0.000	0.000	0.000	0.000
75	A	78	ALA	0	0.048	0.013	34.819	-0.021	-0.021	0.000	0.000	0.000	0.000
76	A	79	LYS	1	0.876	0.926	35.839	0.340	0.340	0.000	0.000	0.000	0.000
77	A	80	SER	0	-0.074	-0.026	38.219	-0.008	-0.008	0.000	0.000	0.000	0.000
78	A	81	LEU	0	-0.071	-0.033	31.688	-0.011	-0.011	0.000	0.000	0.000	0.000
79	A	82	GLY	0	0.016	0.025	33.452	-0.026	-0.026	0.000	0.000	0.000	0.000
80	A	83	ILE	0	-0.031	-0.020	30.878	-0.007	-0.007	0.000	0.000	0.000	0.000
81	A	84	GLU	-1	-0.844	-0.890	31.745	-0.492	-0.492	0.000	0.000	0.000	0.000
82	A	85	HIS	1	0.866	0.945	30.970	0.510	0.510	0.000	0.000	0.000	0.000
83	A	86	LEU	0	-0.013	-0.002	32.674	-0.033	-0.033	0.000	0.000	0.000	0.000
84	A	87	PHE	0	-0.004	0.002	32.181	0.036	0.036	0.000	0.000	0.000	0.000
85	A	88	GLN	0	0.032	0.006	34.286	-0.027	-0.027	0.000	0.000	0.000	0.000
86	A	89	GLY	0	-0.023	-0.004	36.903	0.023	0.023	0.000	0.000	0.000	0.000
87	A	90	ARG	1	0.727	0.833	33.957	0.306	0.306	0.000	0.000	0.000	0.000
88	A	91	GLU	-1	-0.793	-0.911	33.106	-0.394	-0.394	0.000	0.000	0.000	0.000
89	A	92	ASP	-1	-0.856	-0.886	31.620	-0.304	-0.304	0.000	0.000	0.000	0.000
90	A	93	LYS	1	0.823	0.877	27.908	0.585	0.585	0.000	0.000	0.000	0.000
91	A	94	LEU	0	-0.017	0.000	24.647	-0.023	-0.023	0.000	0.000	0.000	0.000
92	A	95	VAL	0	0.025	0.021	27.826	0.009	0.009	0.000	0.000	0.000	0.000
93	A	96	VAL	0	-0.081	-0.037	30.803	0.016	0.016	0.000	0.000	0.000	0.000
94	A	97	LEU	0	0.022	0.015	23.600	0.001	0.001	0.000	0.000	0.000	0.000
95	A	98	ASP	-1	-0.776	-0.882	26.658	-0.320	-0.320	0.000	0.000	0.000	0.000
96	A	99	LYS	1	0.890	0.949	28.749	0.286	0.286	0.000	0.000	0.000	0.000
97	A	100	LEU	0	0.024	0.013	28.512	0.011	0.011	0.000	0.000	0.000	0.000
98	A	101	LEU	0	-0.004	0.001	24.252	-0.016	-0.016	0.000	0.000	0.000	0.000
99	A	102	ALA	0	-0.007	-0.001	28.312	0.018	0.018	0.000	0.000	0.000	0.000
100	A	103	GLU	-1	-1.039	-1.019	31.259	-0.301	-0.301	0.000	0.000	0.000	0.000
101	A	104	LEU	0	-0.044	-0.033	28.695	0.001	0.001	0.000	0.000	0.000	0.000
102	A	105	GLN	0	-0.060	-0.016	29.500	-0.007	-0.007	0.000	0.000	0.000	0.000
103	A	106	LEU	0	-0.034	-0.008	24.342	-0.020	-0.020	0.000	0.000	0.000	0.000
104	A	107	GLY	0	0.038	0.024	22.142	0.037	0.037	0.000	0.000	0.000	0.000
105	A	108	TYR	0	-0.049	-0.067	19.682	-0.063	-0.063	0.000	0.000	0.000	0.000
106	A	109	GLU	-1	-0.860	-0.954	16.347	-0.601	-0.601	0.000	0.000	0.000	0.000
107	A	110	GLN	0	0.021	0.019	17.213	-0.113	-0.113	0.000	0.000	0.000	0.000
108	A	111	VAL	0	0.016	0.010	19.570	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	112	ALA	0	0.011	0.012	18.560	-0.124	-0.124	0.000	0.000	0.000	0.000
110	A	113	TYR	0	-0.055	-0.073	19.216	0.154	0.154	0.000	0.000	0.000	0.000
111	A	114	LEU	0	-0.015	0.009	19.840	-0.119	-0.119	0.000	0.000	0.000	0.000
112	A	115	GLY	0	0.036	-0.009	21.898	0.112	0.112	0.000	0.000	0.000	0.000
113	A	116	ASP	-1	-0.910	-0.973	23.093	-0.810	-0.810	0.000	0.000	0.000	0.000
114	A	117	ASP	-1	-0.772	-0.873	25.072	-0.538	-0.538	0.000	0.000	0.000	0.000
115	A	118	LEU	0	-0.036	-0.044	25.226	-0.016	-0.016	0.000	0.000	0.000	0.000
116	A	119	PRO	0	-0.010	-0.015	26.432	0.006	0.006	0.000	0.000	0.000	0.000
117	A	120	ASP	-1	-0.705	-0.816	23.884	-0.687	-0.687	0.000	0.000	0.000	0.000
118	A	121	LEU	0	-0.002	0.018	19.765	-0.023	-0.023	0.000	0.000	0.000	0.000
119	A	122	PRO	0	-0.082	-0.051	21.690	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	123	VAL	0	0.034	0.031	22.335	0.040	0.040	0.000	0.000	0.000	0.000
121	A	124	ILE	0	0.027	0.020	17.740	-0.020	-0.020	0.000	0.000	0.000	0.000
122	A	125	ARG	1	0.906	0.948	17.023	0.386	0.386	0.000	0.000	0.000	0.000
123	A	126	ARG	1	0.843	0.929	17.273	0.403	0.403	0.000	0.000	0.000	0.000
124	A	127	VAL	0	-0.029	0.000	17.718	0.041	0.041	0.000	0.000	0.000	0.000
125	A	128	GLY	0	0.017	0.016	15.086	-0.077	-0.077	0.000	0.000	0.000	0.000
126	A	129	LEU	0	-0.038	-0.019	13.244	-0.322	-0.322	0.000	0.000	0.000	0.000
127	A	130	GLY	0	0.043	0.020	15.122	0.155	0.155	0.000	0.000	0.000	0.000
128	A	131	MET	0	-0.059	-0.032	15.374	-0.244	-0.244	0.000	0.000	0.000	0.000
129	A	132	ALA	0	0.025	0.020	17.495	0.193	0.193	0.000	0.000	0.000	0.000
130	A	133	VAL	0	0.041	0.009	19.552	-0.160	-0.160	0.000	0.000	0.000	0.000
131	A	134	ALA	0	0.005	0.009	21.610	0.031	0.031	0.000	0.000	0.000	0.000
132	A	135	ASN	0	-0.023	-0.027	22.557	-0.022	-0.022	0.000	0.000	0.000	0.000
133	A	136	ALA	0	-0.013	0.018	22.413	0.072	0.072	0.000	0.000	0.000	0.000
134	A	137	ALA	0	0.037	0.020	24.420	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	138	SER	0	-0.062	-0.039	22.495	-0.035	-0.035	0.000	0.000	0.000	0.000
136	A	139	PHE	0	0.045	0.021	20.957	-0.087	-0.087	0.000	0.000	0.000	0.000
137	A	140	VAL	0	0.001	0.002	20.666	-0.006	-0.006	0.000	0.000	0.000	0.000
138	A	141	ARG	1	0.890	0.946	18.402	0.934	0.934	0.000	0.000	0.000	0.000
139	A	142	GLU	-1	-0.918	-0.964	16.526	-0.924	-0.924	0.000	0.000	0.000	0.000
140	A	143	HIS	0	-0.106	-0.049	16.068	0.099	0.099	0.000	0.000	0.000	0.000
141	A	144	ALA	0	-0.001	0.005	15.601	0.100	0.100	0.000	0.000	0.000	0.000
142	A	145	HIS	0	-0.004	0.001	11.034	-0.233	-0.233	0.000	0.000	0.000	0.000
143	A	146	GLY	0	-0.004	-0.005	11.078	-0.667	-0.667	0.000	0.000	0.000	0.000
144	A	147	ILE	0	-0.044	-0.016	13.607	0.345	0.345	0.000	0.000	0.000	0.000
145	A	148	THR	0	-0.053	-0.018	16.665	-0.206	-0.206	0.000	0.000	0.000	0.000
146	A	149	ARG	1	0.914	0.932	15.640	2.368	2.368	0.000	0.000	0.000	0.000
147	A	150	ALA	0	0.004	0.012	20.568	0.120	0.120	0.000	0.000	0.000	0.000
148	A	151	GLN	0	-0.023	-0.031	23.496	-0.050	-0.050	0.000	0.000	0.000	0.000
149	A	152	GLY	0	0.051	0.015	26.237	-0.018	-0.018	0.000	0.000	0.000	0.000
150	A	153	GLY	0	-0.036	-0.005	27.757	0.046	0.046	0.000	0.000	0.000	0.000
151	A	154	GLU	-1	-0.926	-0.955	28.399	-0.769	-0.769	0.000	0.000	0.000	0.000
152	A	155	GLY	0	-0.006	0.004	26.553	-0.033	-0.033	0.000	0.000	0.000	0.000
153	A	156	ALA	0	-0.005	0.011	23.153	-0.092	-0.092	0.000	0.000	0.000	0.000
154	A	157	ALA	0	0.056	0.016	22.534	-0.100	-0.100	0.000	0.000	0.000	0.000
155	A	158	ARG	1	0.785	0.892	23.739	1.034	1.034	0.000	0.000	0.000	0.000
156	A	159	GLU	-1	-0.781	-0.880	18.692	-1.911	-1.911	0.000	0.000	0.000	0.000
157	A	160	PHE	0	0.009	-0.006	18.786	-0.162	-0.162	0.000	0.000	0.000	0.000
158	A	161	CYS	0	-0.057	-0.025	19.446	-0.027	-0.027	0.000	0.000	0.000	0.000
159	A	162	GLU	-1	-0.792	-0.894	20.586	-1.306	-1.306	0.000	0.000	0.000	0.000
160	A	163	LEU	0	-0.020	0.005	13.168	-0.142	-0.142	0.000	0.000	0.000	0.000
161	A	164	ILE	0	0.022	-0.003	16.130	-0.156	-0.156	0.000	0.000	0.000	0.000
162	A	165	LEU	0	-0.006	-0.006	17.864	-0.006	-0.006	0.000	0.000	0.000	0.000
163	A	166	SER	0	-0.002	0.003	15.408	0.076	0.076	0.000	0.000	0.000	0.000
164	A	167	ALA	0	-0.065	-0.028	13.745	-0.099	-0.099	0.000	0.000	0.000	0.000
165	A	168	GLN	0	-0.095	-0.055	14.685	0.075	0.075	0.000	0.000	0.000	0.000
166	A	169	GLY	0	-0.011	0.010	17.464	0.150	0.150	0.000	0.000	0.000	0.000
167	A	170	ASN	0	0.033	0.008	19.008	0.115	0.115	0.000	0.000	0.000	0.000
168	A	171	LEU	0	-0.030	-0.009	19.963	0.082	0.082	0.000	0.000	0.000	0.000
169	A	172	GLU	-1	-0.902	-0.949	20.790	-1.268	-1.268	0.000	0.000	0.000	0.000
170	A	173	ALA	0	-0.010	0.014	23.962	0.089	0.089	0.000	0.000	0.000	0.000
171	A	174	ALA	0	-0.015	-0.010	25.672	0.068	0.068	0.000	0.000	0.000	0.000
172	A	175	HIS	0	-0.003	-0.023	23.574	0.115	0.115	0.000	0.000	0.000	0.000
173	A	176	SER	0	-0.012	-0.021	27.672	0.050	0.050	0.000	0.000	0.000	0.000
174	A	177	VAL	0	-0.018	0.007	29.855	0.044	0.044	0.000	0.000	0.000	0.000
175	A	178	TYR	0	-0.092	-0.048	30.560	0.035	0.035	0.000	0.000	0.000	0.000
176	A	179	LEU	0	-0.079	-0.046	28.415	-0.018	-0.018	0.000	0.000	0.000	0.000
177	A	180	GLU	-2	-1.925	-1.930	32.962	-1.039	-1.039	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:GLU)