FMO DATABASE

FMODB ID: QLQLY

Calculation Name: 5LNK-J-Other547

Preferred Name:

Target Type:

Ligand Name: cardiolipin | nadph dihydro-nicotinamide-adenine-dinucleotide phosphate | 1,2-diacyl-sn-glycero-3-phosphocholine | 1,2-distearoyl-sn-glycerophosphoethanolamine | flavin mononucleotide | s-[2-({n-[(2s)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] tetradecanethioate | 4'-phosphopantetheine | iron/sulfur cluster | fe2/s2 (inorganic) cluster | zinc ion

Ligand 3-letter code: CDL | NDP | PC1 | 3PE | FMN | ZMP | PNS | SF4 | FES | ZN

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 5LNK

Chain ID: J

ChEMBL ID:

UniProt ID: Q02377

Base Structure: ElectronMicroscopy

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	175
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1430655.305106
FMO2-HF: Nuclear repulsion	1362338.323424
FMO2-HF: Total energy	-68316.981682
FMO2-MP2: Total energy	-68509.896153

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.
-98.771	-96.224	-0.02	-1.13	-1.398	-0.004

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 : 0.845 / q_NPA : 0.900

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	THR	0	0.028	0.013	3.800	3.915	6.462	-0.020	-1.130	-1.398	-0.004
4	A	4	TYR	0	-0.001	-0.015	5.797	2.029	2.029	0.000	0.000	0.000	0.000
5	A	5	ILE	0	-0.020	-0.007	7.721	2.299	2.299	0.000	0.000	0.000	0.000
6	A	6	VAL	0	0.086	0.036	9.447	1.805	1.805	0.000	0.000	0.000	0.000
7	A	7	PHE	0	0.033	0.032	12.168	1.655	1.655	0.000	0.000	0.000	0.000
8	A	8	ILE	0	0.006	-0.008	9.389	1.005	1.005	0.000	0.000	0.000	0.000
9	A	9	LEU	0	-0.026	-0.008	12.803	1.531	1.531	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.055	0.020	15.148	1.515	1.515	0.000	0.000	0.000	0.000
11	A	11	ILE	0	-0.034	-0.007	15.758	1.130	1.130	0.000	0.000	0.000	0.000
12	A	12	ILE	0	-0.017	-0.017	14.136	1.010	1.010	0.000	0.000	0.000	0.000
13	A	13	PHE	0	-0.009	0.004	18.145	0.954	0.954	0.000	0.000	0.000	0.000
14	A	14	VAL	0	0.032	0.029	20.819	0.823	0.823	0.000	0.000	0.000	0.000
15	A	15	MET	0	-0.026	-0.025	19.520	0.783	0.783	0.000	0.000	0.000	0.000
16	A	16	GLY	0	-0.017	0.009	22.106	0.533	0.533	0.000	0.000	0.000	0.000
17	A	17	PHE	0	0.028	-0.002	23.745	0.556	0.556	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.020	-0.003	25.123	0.510	0.510	0.000	0.000	0.000	0.000
19	A	19	GLY	0	-0.013	-0.016	25.875	0.397	0.397	0.000	0.000	0.000	0.000
20	A	20	PHE	0	-0.069	-0.035	27.240	0.235	0.235	0.000	0.000	0.000	0.000
21	A	21	SER	0	0.000	0.002	29.550	0.303	0.303	0.000	0.000	0.000	0.000
22	A	22	SER	0	-0.044	-0.005	32.407	0.254	0.254	0.000	0.000	0.000	0.000
23	A	23	LYS	0	0.035	0.034	30.996	-0.235	-0.235	0.000	0.000	0.000	0.000
24	A	24	PRO	0	-0.032	-0.023	36.453	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	25	SER	0	0.017	0.015	37.733	0.144	0.144	0.000	0.000	0.000	0.000
26	A	26	PRO	0	0.031	0.009	36.391	-0.276	-0.276	0.000	0.000	0.000	0.000
27	A	27	ILE	0	-0.008	0.013	35.485	-0.212	-0.212	0.000	0.000	0.000	0.000
28	A	28	TYR	-1	-0.917	-0.979	31.543	-9.635	-9.635	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.016	-0.002	31.085	-0.374	-0.374	0.000	0.000	0.000	0.000
30	A	30	GLY	0	0.031	0.011	31.597	-0.248	-0.248	0.000	0.000	0.000	0.000
31	A	31	LEU	0	-0.003	-0.004	28.173	-0.351	-0.351	0.000	0.000	0.000	0.000
32	A	32	GLY	0	0.015	0.000	26.600	-0.502	-0.502	0.000	0.000	0.000	0.000
33	A	33	LEU	0	-0.007	0.009	26.258	-0.464	-0.464	0.000	0.000	0.000	0.000
34	A	34	ILE	0	-0.003	-0.007	26.330	-0.385	-0.385	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.017	0.009	21.311	-0.573	-0.573	0.000	0.000	0.000	0.000
36	A	36	SER	0	0.016	0.000	21.995	-0.683	-0.683	0.000	0.000	0.000	0.000
37	A	37	GLY	0	0.001	-0.001	22.682	-0.338	-0.338	0.000	0.000	0.000	0.000
38	A	38	GLY	0	0.016	0.002	21.843	-0.213	-0.213	0.000	0.000	0.000	0.000
39	A	39	VAL	0	-0.035	-0.023	17.201	-0.840	-0.840	0.000	0.000	0.000	0.000
40	A	40	GLY	0	0.032	0.018	18.263	-0.752	-0.752	0.000	0.000	0.000	0.000
41	A	41	CYS	0	-0.057	-0.017	20.088	-0.050	-0.050	0.000	0.000	0.000	0.000
42	A	42	GLY	0	0.028	0.016	16.211	-0.358	-0.358	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.027	-0.011	15.325	-1.168	-1.168	0.000	0.000	0.000	0.000
44	A	44	VAL	0	-0.006	0.003	16.687	-0.368	-0.368	0.000	0.000	0.000	0.000
45	A	45	LEU	0	-0.028	-0.010	16.805	0.019	0.019	0.000	0.000	0.000	0.000
46	A	46	ASN	0	-0.072	-0.039	11.732	-1.438	-1.438	0.000	0.000	0.000	0.000
47	A	47	PHE	0	-0.037	-0.016	13.997	-0.737	-0.737	0.000	0.000	0.000	0.000
48	A	48	GLY	0	0.024	0.024	16.405	0.575	0.575	0.000	0.000	0.000	0.000
49	A	49	GLY	0	0.039	0.040	17.912	0.742	0.742	0.000	0.000	0.000	0.000
50	A	50	SER	0	-0.069	-0.052	20.545	0.523	0.523	0.000	0.000	0.000	0.000
51	A	51	PHE	0	0.005	-0.014	21.513	0.223	0.223	0.000	0.000	0.000	0.000
52	A	52	LEU	0	0.038	0.012	24.341	0.327	0.327	0.000	0.000	0.000	0.000
53	A	53	GLY	0	0.036	0.009	21.621	0.181	0.181	0.000	0.000	0.000	0.000
54	A	54	LEU	0	0.007	-0.003	22.552	0.073	0.073	0.000	0.000	0.000	0.000
55	A	55	MET	0	-0.008	0.002	24.671	0.419	0.419	0.000	0.000	0.000	0.000
56	A	56	VAL	0	-0.024	-0.015	24.311	0.393	0.393	0.000	0.000	0.000	0.000
57	A	57	PHE	0	0.021	-0.013	22.617	0.127	0.127	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.033	0.004	25.723	0.226	0.226	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.001	-0.016	29.288	0.321	0.321	0.000	0.000	0.000	0.000
60	A	60	TYR	0	0.006	0.005	27.951	0.362	0.362	0.000	0.000	0.000	0.000
61	A	61	LEU	0	-0.002	-0.001	24.209	0.190	0.190	0.000	0.000	0.000	0.000
62	A	62	GLY	0	0.045	0.024	28.929	0.181	0.181	0.000	0.000	0.000	0.000
63	A	63	GLY	0	-0.012	-0.009	31.600	0.232	0.232	0.000	0.000	0.000	0.000
64	A	64	MET	0	-0.033	-0.015	32.859	0.288	0.288	0.000	0.000	0.000	0.000
65	A	65	MET	0	-0.013	-0.003	29.823	0.190	0.190	0.000	0.000	0.000	0.000
66	A	66	VAL	0	0.014	0.022	33.041	0.150	0.150	0.000	0.000	0.000	0.000
67	A	67	VAL	0	0.018	0.017	35.185	0.262	0.262	0.000	0.000	0.000	0.000
68	A	68	PHE	0	0.006	0.007	35.503	0.222	0.222	0.000	0.000	0.000	0.000
69	A	69	GLY	0	0.022	0.020	36.086	0.158	0.158	0.000	0.000	0.000	0.000
70	A	70	TYR	0	-0.020	-0.008	36.903	0.182	0.182	0.000	0.000	0.000	0.000
71	A	71	THR	0	-0.028	-0.037	40.094	0.193	0.193	0.000	0.000	0.000	0.000
72	A	72	THR	0	-0.044	-0.025	38.447	0.183	0.183	0.000	0.000	0.000	0.000
73	A	73	ALA	0	0.002	-0.008	39.798	0.141	0.141	0.000	0.000	0.000	0.000
74	A	74	MET	0	-0.056	-0.013	41.689	0.174	0.174	0.000	0.000	0.000	0.000
75	A	75	ALA	0	-0.048	-0.021	44.546	0.183	0.183	0.000	0.000	0.000	0.000
76	A	76	THR	0	-0.072	-0.038	42.961	0.142	0.142	0.000	0.000	0.000	0.000
77	A	77	GLU	-1	-0.923	-0.947	43.601	-6.814	-6.814	0.000	0.000	0.000	0.000
78	A	78	GLN	0	-0.042	-0.038	38.008	0.083	0.083	0.000	0.000	0.000	0.000
79	A	79	TYR	0	0.031	0.022	42.702	-0.085	-0.085	0.000	0.000	0.000	0.000
80	A	80	PRO	0	-0.052	-0.029	43.421	-0.092	-0.092	0.000	0.000	0.000	0.000
81	A	81	GLU	-1	-0.869	-0.927	36.732	-8.635	-8.635	0.000	0.000	0.000	0.000
82	A	82	VAL	0	-0.007	-0.009	38.194	-0.033	-0.033	0.000	0.000	0.000	0.000
83	A	83	TRP	0	0.002	-0.002	33.467	-0.151	-0.151	0.000	0.000	0.000	0.000
84	A	84	VAL	0	0.008	0.009	36.062	0.086	0.086	0.000	0.000	0.000	0.000
85	A	85	SER	0	0.046	0.011	37.916	0.069	0.069	0.000	0.000	0.000	0.000
86	A	86	ASN	0	0.031	-0.006	37.120	-0.284	-0.284	0.000	0.000	0.000	0.000
87	A	87	LYS	1	0.921	0.945	28.944	10.594	10.594	0.000	0.000	0.000	0.000
88	A	88	VAL	0	-0.014	0.010	32.912	-0.276	-0.276	0.000	0.000	0.000	0.000
89	A	89	VAL	0	0.047	0.021	33.897	-0.201	-0.201	0.000	0.000	0.000	0.000
90	A	90	LEU	0	-0.006	0.027	30.012	-0.166	-0.166	0.000	0.000	0.000	0.000
91	A	91	GLY	0	0.034	0.011	29.379	-0.402	-0.402	0.000	0.000	0.000	0.000
92	A	92	THR	0	-0.051	-0.041	29.328	-0.178	-0.178	0.000	0.000	0.000	0.000
93	A	93	PHE	0	0.026	0.027	29.327	-0.117	-0.117	0.000	0.000	0.000	0.000
94	A	94	ILE	0	0.037	0.023	23.226	-0.375	-0.375	0.000	0.000	0.000	0.000
95	A	95	THR	0	-0.027	-0.026	25.350	-0.367	-0.367	0.000	0.000	0.000	0.000
96	A	96	GLY	0	-0.033	-0.014	26.980	-0.216	-0.216	0.000	0.000	0.000	0.000
97	A	97	LEU	0	0.020	0.011	24.363	-0.141	-0.141	0.000	0.000	0.000	0.000
98	A	98	LEU	0	-0.006	0.010	20.330	-0.602	-0.602	0.000	0.000	0.000	0.000
99	A	99	MET	0	-0.037	-0.031	22.811	-0.393	-0.393	0.000	0.000	0.000	0.000
100	A	100	GLU	-1	-0.887	-0.945	25.083	-11.377	-11.377	0.000	0.000	0.000	0.000
101	A	101	PHE	0	0.004	-0.005	19.681	-0.358	-0.358	0.000	0.000	0.000	0.000
102	A	102	LEU	0	-0.013	-0.012	18.768	-0.671	-0.671	0.000	0.000	0.000	0.000
103	A	103	MET	0	-0.024	-0.012	21.168	-0.196	-0.196	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.001	-0.007	21.421	-0.216	-0.216	0.000	0.000	0.000	0.000
105	A	105	TYR	0	0.010	0.013	12.660	-0.569	-0.569	0.000	0.000	0.000	0.000
106	A	106	TYR	0	-0.048	-0.008	18.621	-0.632	-0.632	0.000	0.000	0.000	0.000
107	A	107	VAL	0	-0.085	-0.050	20.854	-0.008	-0.008	0.000	0.000	0.000	0.000
108	A	108	LEU	0	0.022	0.008	16.769	0.353	0.353	0.000	0.000	0.000	0.000
109	A	109	LYS	1	0.917	0.958	20.358	12.990	12.990	0.000	0.000	0.000	0.000
110	A	110	ASP	-1	-0.881	-0.928	21.418	-11.756	-11.756	0.000	0.000	0.000	0.000
111	A	111	LYS	0	-0.016	-0.002	22.966	-0.370	-0.370	0.000	0.000	0.000	0.000
112	A	112	GLU	0	-0.046	-0.036	22.739	0.683	0.683	0.000	0.000	0.000	0.000
113	A	113	VAL	0	-0.039	-0.026	25.933	-0.185	-0.185	0.000	0.000	0.000	0.000
114	A	114	GLU	-1	-0.713	-0.846	28.287	-10.176	-10.176	0.000	0.000	0.000	0.000
115	A	115	ILE	0	-0.091	-0.067	30.467	0.178	0.178	0.000	0.000	0.000	0.000
116	A	116	VAL	0	-0.060	-0.017	34.208	0.339	0.339	0.000	0.000	0.000	0.000
117	A	117	PHE	0	-0.021	-0.009	29.238	0.278	0.278	0.000	0.000	0.000	0.000
118	A	118	LYS	0	-0.018	-0.013	31.672	0.060	0.060	0.000	0.000	0.000	0.000
119	A	119	PHE	0	-0.028	-0.032	28.084	-0.201	-0.201	0.000	0.000	0.000	0.000
120	A	120	ASN	0	-0.036	-0.015	22.999	0.180	0.180	0.000	0.000	0.000	0.000
121	A	121	GLY	0	0.005	-0.005	24.790	-0.018	-0.018	0.000	0.000	0.000	0.000
122	A	122	MET	0	-0.114	-0.033	20.829	-0.631	-0.631	0.000	0.000	0.000	0.000
123	A	123	GLY	0	0.084	0.038	18.443	0.488	0.488	0.000	0.000	0.000	0.000
124	A	124	ASP	-1	-0.904	-0.930	11.743	-26.958	-26.958	0.000	0.000	0.000	0.000
125	A	125	TRP	0	-0.020	-0.026	12.719	-0.130	-0.130	0.000	0.000	0.000	0.000
126	A	126	VAL	0	-0.032	-0.003	11.933	0.619	0.619	0.000	0.000	0.000	0.000
127	A	127	ILE	0	-0.035	-0.011	14.417	-0.376	-0.376	0.000	0.000	0.000	0.000
128	A	128	TYR	0	-0.013	-0.027	12.195	-0.198	-0.198	0.000	0.000	0.000	0.000
129	A	129	ASP	-1	-0.854	-0.927	16.965	-14.153	-14.153	0.000	0.000	0.000	0.000
130	A	130	THR	0	-0.073	-0.038	17.606	-0.649	-0.649	0.000	0.000	0.000	0.000
131	A	131	GLY	0	-0.033	-0.001	20.104	0.485	0.485	0.000	0.000	0.000	0.000
132	A	132	ASP	-1	-0.901	-0.942	22.046	-12.135	-12.135	0.000	0.000	0.000	0.000
133	A	133	SER	0	0.050	0.019	23.744	0.502	0.502	0.000	0.000	0.000	0.000
134	A	134	GLY	0	-0.001	-0.007	26.506	-0.139	-0.139	0.000	0.000	0.000	0.000
135	A	135	PHE	0	-0.076	-0.054	26.773	0.353	0.353	0.000	0.000	0.000	0.000
136	A	136	PHE	0	-0.021	0.005	27.555	0.386	0.386	0.000	0.000	0.000	0.000
137	A	137	SER	0	0.000	-0.008	25.317	-0.284	-0.284	0.000	0.000	0.000	0.000
138	A	138	GLU	-1	-0.878	-0.924	24.323	-12.563	-12.563	0.000	0.000	0.000	0.000
139	A	139	GLU	-1	-0.833	-0.917	23.073	-12.762	-12.762	0.000	0.000	0.000	0.000
140	A	140	ALA	0	-0.016	-0.023	27.380	0.436	0.436	0.000	0.000	0.000	0.000
141	A	141	MET	0	0.017	0.015	29.816	0.378	0.378	0.000	0.000	0.000	0.000
142	A	142	GLY	0	0.057	0.026	30.840	0.338	0.338	0.000	0.000	0.000	0.000
143	A	143	ILE	0	-0.041	-0.021	29.825	0.294	0.294	0.000	0.000	0.000	0.000
144	A	144	ALA	0	0.007	-0.006	33.627	0.299	0.299	0.000	0.000	0.000	0.000
145	A	145	ALA	0	0.011	0.009	35.348	0.287	0.287	0.000	0.000	0.000	0.000
146	A	146	LEU	0	-0.016	0.001	36.030	0.231	0.231	0.000	0.000	0.000	0.000
147	A	147	TYR	0	-0.029	-0.019	36.766	0.301	0.301	0.000	0.000	0.000	0.000
148	A	148	SER	0	-0.021	-0.002	39.838	0.144	0.144	0.000	0.000	0.000	0.000
149	A	149	TYR	0	-0.020	-0.022	38.867	0.270	0.270	0.000	0.000	0.000	0.000
150	A	150	GLY	0	0.009	0.025	40.440	0.107	0.107	0.000	0.000	0.000	0.000
151	A	151	THR	0	0.001	-0.006	41.310	0.027	0.027	0.000	0.000	0.000	0.000
152	A	152	TRP	0	0.045	0.010	44.934	0.087	0.087	0.000	0.000	0.000	0.000
153	A	153	LEU	0	0.029	0.018	38.214	0.048	0.048	0.000	0.000	0.000	0.000
154	A	154	VAL	0	0.042	0.024	40.655	-0.036	-0.036	0.000	0.000	0.000	0.000
155	A	155	ILE	0	-0.024	0.004	43.034	0.082	0.082	0.000	0.000	0.000	0.000
156	A	156	VAL	0	-0.009	-0.009	43.877	0.060	0.060	0.000	0.000	0.000	0.000
157	A	157	THR	0	-0.027	-0.021	40.008	0.016	0.016	0.000	0.000	0.000	0.000
158	A	158	GLY	0	0.060	0.040	43.209	0.016	0.016	0.000	0.000	0.000	0.000
159	A	159	TRP	0	-0.009	-0.006	45.109	0.100	0.100	0.000	0.000	0.000	0.000
160	A	160	SER	0	-0.054	-0.040	44.108	0.024	0.024	0.000	0.000	0.000	0.000
161	A	161	LEU	0	0.023	0.005	40.881	0.007	0.007	0.000	0.000	0.000	0.000
162	A	162	LEU	0	-0.020	0.000	45.215	0.056	0.056	0.000	0.000	0.000	0.000
163	A	163	ILE	0	0.004	-0.010	48.799	0.110	0.110	0.000	0.000	0.000	0.000
164	A	164	GLY	0	0.023	0.011	46.426	0.063	0.063	0.000	0.000	0.000	0.000
165	A	165	VAL	0	-0.022	-0.011	47.140	0.029	0.029	0.000	0.000	0.000	0.000
166	A	166	VAL	0	-0.003	-0.001	48.955	0.073	0.073	0.000	0.000	0.000	0.000
167	A	167	VAL	0	0.004	0.007	49.926	0.083	0.083	0.000	0.000	0.000	0.000
168	A	168	ILE	0	-0.017	-0.010	45.301	0.028	0.028	0.000	0.000	0.000	0.000
169	A	169	MET	0	0.003	-0.002	49.822	0.045	0.045	0.000	0.000	0.000	0.000
170	A	170	GLU	-1	-0.913	-0.945	52.739	-5.471	-5.471	0.000	0.000	0.000	0.000
171	A	171	ILE	0	-0.052	-0.025	50.564	0.081	0.081	0.000	0.000	0.000	0.000
172	A	172	THR	0	-0.124	-0.071	50.851	0.001	0.001	0.000	0.000	0.000	0.000
173	A	173	ARG	1	0.878	0.937	53.785	5.457	5.457	0.000	0.000	0.000	0.000
174	A	174	GLY	0	-0.002	0.009	57.141	0.036	0.036	0.000	0.000	0.000	0.000
175	A	175	ASN	-1	-0.960	-0.968	58.270	-5.129	-5.129	0.000	0.000	0.000	0.000

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