FMO DATABASE

FMODB ID: N8M2Q

Calculation Name: 7KV0-A-Xray547

Preferred Name:

Target Type:

Ligand Name: 1,2-ethanediol

Ligand 3-letter code: EDO

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 7KV0

Chain ID: A

ChEMBL ID:

UniProt ID:

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	186
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2012106.924337
FMO2-HF: Nuclear repulsion	1941342.986619
FMO2-HF: Total energy	-70763.937718
FMO2-MP2: Total energy	-70973.996504

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:26:HIS)

Summations of interaction energy for fragment #1(A:26:HIS)

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.
6.007	7.478	-0.018	-0.648	-0.806	-0.002

Interaction energy analysis for fragmet #1(A:26:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.869 / q_NPA : 0.915

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	28	HIS	0	0.014	0.012	3.865	-4.336	-2.865	-0.018	-0.648	-0.806	-0.002
4	A	29	ALA	0	0.051	0.027	6.250	4.012	4.012	0.000	0.000	0.000	0.000
5	A	30	THR	0	-0.046	-0.017	9.049	0.596	0.596	0.000	0.000	0.000	0.000
6	A	31	ASP	-1	-0.831	-0.907	12.086	-21.610	-21.610	0.000	0.000	0.000	0.000
7	A	32	TYR	0	-0.028	-0.025	13.720	1.183	1.183	0.000	0.000	0.000	0.000
8	A	33	TRP	0	-0.017	-0.022	17.394	-0.290	-0.290	0.000	0.000	0.000	0.000
9	A	34	GLN	0	-0.001	0.012	20.356	0.149	0.149	0.000	0.000	0.000	0.000
10	A	35	ASN	0	0.005	-0.022	23.187	0.262	0.262	0.000	0.000	0.000	0.000
11	A	36	TRP	0	0.023	0.023	26.727	0.075	0.075	0.000	0.000	0.000	0.000
12	A	37	THR	0	0.019	-0.010	29.924	0.032	0.032	0.000	0.000	0.000	0.000
13	A	38	ASP	-1	-0.830	-0.900	33.532	-8.325	-8.325	0.000	0.000	0.000	0.000
14	A	39	GLY	0	-0.009	0.001	36.698	0.198	0.198	0.000	0.000	0.000	0.000
15	A	40	GLY	0	-0.010	0.002	38.297	0.214	0.214	0.000	0.000	0.000	0.000
16	A	41	GLY	0	0.016	0.014	38.847	-0.186	-0.186	0.000	0.000	0.000	0.000
17	A	42	THR	0	-0.032	-0.020	37.760	0.023	0.023	0.000	0.000	0.000	0.000
18	A	43	VAL	0	0.044	0.005	31.433	-0.051	-0.051	0.000	0.000	0.000	0.000
19	A	44	ASN	0	-0.042	-0.004	32.276	-0.174	-0.174	0.000	0.000	0.000	0.000
20	A	45	ALA	0	0.010	0.002	27.451	-0.146	-0.146	0.000	0.000	0.000	0.000
21	A	46	VAL	0	-0.003	-0.004	25.062	0.031	0.031	0.000	0.000	0.000	0.000
22	A	47	ASN	0	0.035	0.009	20.406	-0.980	-0.980	0.000	0.000	0.000	0.000
23	A	48	GLY	0	0.031	0.018	21.727	0.124	0.124	0.000	0.000	0.000	0.000
24	A	49	SER	0	0.012	-0.012	18.345	-0.398	-0.398	0.000	0.000	0.000	0.000
25	A	50	GLY	0	0.021	0.015	14.807	-0.493	-0.493	0.000	0.000	0.000	0.000
26	A	51	GLY	0	0.084	0.046	14.492	0.503	0.503	0.000	0.000	0.000	0.000
27	A	52	ASN	0	-0.090	-0.054	15.411	1.085	1.085	0.000	0.000	0.000	0.000
28	A	53	TYR	0	-0.020	-0.003	18.960	0.339	0.339	0.000	0.000	0.000	0.000
29	A	54	SER	0	0.003	0.004	22.236	0.073	0.073	0.000	0.000	0.000	0.000
30	A	55	VAL	0	0.030	0.017	25.882	0.011	0.011	0.000	0.000	0.000	0.000
31	A	56	THR	0	-0.020	-0.006	29.075	0.073	0.073	0.000	0.000	0.000	0.000
32	A	57	TRP	0	-0.005	0.000	30.970	-0.085	-0.085	0.000	0.000	0.000	0.000
33	A	58	GLN	0	-0.016	-0.021	35.278	0.243	0.243	0.000	0.000	0.000	0.000
34	A	59	ASN	0	0.002	-0.014	39.091	0.043	0.043	0.000	0.000	0.000	0.000
35	A	60	THR	0	-0.028	-0.006	36.073	0.104	0.104	0.000	0.000	0.000	0.000
36	A	61	GLY	0	-0.001	0.014	39.123	0.181	0.181	0.000	0.000	0.000	0.000
37	A	62	ASN	0	-0.024	-0.032	34.182	-0.235	-0.235	0.000	0.000	0.000	0.000
38	A	63	PHE	0	-0.004	-0.002	30.141	-0.022	-0.022	0.000	0.000	0.000	0.000
39	A	64	VAL	0	0.022	0.016	26.366	-0.085	-0.085	0.000	0.000	0.000	0.000
40	A	65	VAL	0	0.000	0.006	25.133	-0.114	-0.114	0.000	0.000	0.000	0.000
41	A	66	GLY	0	0.006	-0.005	22.513	0.026	0.026	0.000	0.000	0.000	0.000
42	A	67	LYS	1	0.812	0.924	17.145	16.546	16.546	0.000	0.000	0.000	0.000
43	A	68	GLY	0	0.027	0.000	15.542	0.112	0.112	0.000	0.000	0.000	0.000
44	A	69	TRP	0	-0.080	-0.032	10.237	0.602	0.602	0.000	0.000	0.000	0.000
45	A	70	ASN	0	-0.016	-0.019	15.319	1.098	1.098	0.000	0.000	0.000	0.000
46	A	71	VAL	0	0.025	0.025	15.164	0.850	0.850	0.000	0.000	0.000	0.000
47	A	72	GLY	0	0.022	0.002	15.024	-1.510	-1.510	0.000	0.000	0.000	0.000
48	A	73	SER	0	-0.004	-0.019	13.267	0.100	0.100	0.000	0.000	0.000	0.000
49	A	74	PRO	0	0.048	0.024	15.845	-0.021	-0.021	0.000	0.000	0.000	0.000
50	A	75	ASN	0	-0.007	-0.016	13.156	0.861	0.861	0.000	0.000	0.000	0.000
51	A	76	ARG	1	0.813	0.931	11.272	21.859	21.859	0.000	0.000	0.000	0.000
52	A	77	THR	0	0.005	0.000	11.819	2.071	2.071	0.000	0.000	0.000	0.000
53	A	78	ILE	0	-0.049	-0.012	12.286	-1.746	-1.746	0.000	0.000	0.000	0.000
54	A	79	ASN	0	-0.050	-0.037	10.805	1.788	1.788	0.000	0.000	0.000	0.000
55	A	80	TYR	0	-0.027	-0.056	14.504	0.130	0.130	0.000	0.000	0.000	0.000
56	A	81	ASN	0	-0.032	-0.016	17.280	0.749	0.749	0.000	0.000	0.000	0.000
57	A	82	ALA	0	0.027	0.018	19.831	-0.078	-0.078	0.000	0.000	0.000	0.000
58	A	83	GLY	0	0.055	0.031	23.325	0.403	0.403	0.000	0.000	0.000	0.000
59	A	84	VAL	0	-0.017	-0.013	24.944	0.507	0.507	0.000	0.000	0.000	0.000
60	A	85	PHE	0	0.006	-0.012	27.193	-0.375	-0.375	0.000	0.000	0.000	0.000
61	A	86	ALA	0	-0.017	0.003	29.456	0.182	0.182	0.000	0.000	0.000	0.000
62	A	87	PRO	0	-0.015	0.014	32.249	0.178	0.178	0.000	0.000	0.000	0.000
63	A	88	SER	0	-0.001	-0.003	34.934	0.198	0.198	0.000	0.000	0.000	0.000
64	A	89	GLY	0	0.050	0.004	38.688	0.186	0.186	0.000	0.000	0.000	0.000
65	A	90	ASN	0	0.023	0.007	36.428	-0.304	-0.304	0.000	0.000	0.000	0.000
66	A	91	GLY	0	0.068	0.039	33.610	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	92	TYR	0	-0.059	-0.028	29.708	0.169	0.169	0.000	0.000	0.000	0.000
68	A	93	LEU	0	0.008	0.020	23.908	-0.159	-0.159	0.000	0.000	0.000	0.000
69	A	94	THR	0	0.000	-0.040	25.179	0.228	0.228	0.000	0.000	0.000	0.000
70	A	95	LEU	0	0.000	0.021	18.688	-0.453	-0.453	0.000	0.000	0.000	0.000
71	A	96	TYR	0	-0.006	-0.019	22.255	0.503	0.503	0.000	0.000	0.000	0.000
72	A	97	GLY	0	0.045	0.018	22.143	-0.833	-0.833	0.000	0.000	0.000	0.000
73	A	98	TRP	0	0.041	0.022	22.956	0.738	0.738	0.000	0.000	0.000	0.000
74	A	99	THR	0	-0.020	0.001	22.692	-0.614	-0.614	0.000	0.000	0.000	0.000
75	A	100	ARG	1	0.860	0.889	24.971	11.557	11.557	0.000	0.000	0.000	0.000
76	A	101	ASN	0	-0.022	-0.007	26.581	0.048	0.048	0.000	0.000	0.000	0.000
77	A	102	ALA	0	0.056	0.031	28.205	-0.216	-0.216	0.000	0.000	0.000	0.000
78	A	103	LEU	0	-0.013	-0.017	28.702	-0.390	-0.390	0.000	0.000	0.000	0.000
79	A	104	ILE	0	-0.058	-0.020	27.782	0.314	0.314	0.000	0.000	0.000	0.000
80	A	105	GLU	-1	-0.766	-0.833	27.486	-10.570	-10.570	0.000	0.000	0.000	0.000
81	A	106	TYR	0	-0.023	-0.033	20.519	0.011	0.011	0.000	0.000	0.000	0.000
82	A	107	TYR	0	-0.037	-0.039	25.589	-0.408	-0.408	0.000	0.000	0.000	0.000
83	A	108	VAL	0	-0.043	-0.026	22.664	0.110	0.110	0.000	0.000	0.000	0.000
84	A	109	VAL	0	0.031	0.028	24.760	-0.351	-0.351	0.000	0.000	0.000	0.000
85	A	110	ASP	-1	-0.692	-0.801	22.860	-13.246	-13.246	0.000	0.000	0.000	0.000
86	A	111	SER	0	-0.024	-0.020	26.431	0.479	0.479	0.000	0.000	0.000	0.000
87	A	112	TRP	0	0.072	0.028	29.294	-0.216	-0.216	0.000	0.000	0.000	0.000
88	A	113	GLY	0	0.039	0.034	32.448	0.055	0.055	0.000	0.000	0.000	0.000
89	A	114	THR	0	-0.045	-0.040	35.605	-0.025	-0.025	0.000	0.000	0.000	0.000
90	A	115	TYR	0	0.000	0.008	37.220	0.172	0.172	0.000	0.000	0.000	0.000
91	A	116	ARG	1	0.785	0.890	32.988	8.917	8.917	0.000	0.000	0.000	0.000
92	A	117	PRO	0	0.032	0.028	32.451	0.216	0.216	0.000	0.000	0.000	0.000
93	A	118	THR	0	-0.037	-0.032	34.918	-0.044	-0.044	0.000	0.000	0.000	0.000
94	A	119	GLY	0	0.050	0.013	36.889	0.024	0.024	0.000	0.000	0.000	0.000
95	A	120	THR	0	-0.060	-0.018	37.971	0.200	0.200	0.000	0.000	0.000	0.000
96	A	121	PHE	0	0.003	0.003	35.392	-0.242	-0.242	0.000	0.000	0.000	0.000
97	A	122	LYS	1	0.943	0.973	33.602	8.721	8.721	0.000	0.000	0.000	0.000
98	A	123	GLY	0	0.009	0.014	34.626	-0.039	-0.039	0.000	0.000	0.000	0.000
99	A	124	THR	0	-0.033	-0.020	31.609	-0.107	-0.107	0.000	0.000	0.000	0.000
100	A	125	VAL	0	0.020	0.014	25.185	-0.040	-0.040	0.000	0.000	0.000	0.000
101	A	126	THR	0	-0.031	-0.010	26.455	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	127	SER	0	0.047	-0.014	20.717	-0.408	-0.408	0.000	0.000	0.000	0.000
103	A	128	ASP	-1	-0.811	-0.844	18.574	-15.489	-15.489	0.000	0.000	0.000	0.000
104	A	129	GLY	0	0.040	0.023	21.137	0.047	0.047	0.000	0.000	0.000	0.000
105	A	130	GLY	0	-0.061	-0.039	24.325	0.477	0.477	0.000	0.000	0.000	0.000
106	A	131	THR	0	0.014	0.012	26.487	-0.201	-0.201	0.000	0.000	0.000	0.000
107	A	132	TYR	0	-0.075	-0.063	24.211	0.112	0.112	0.000	0.000	0.000	0.000
108	A	133	ASP	-1	-0.752	-0.855	29.576	-9.007	-9.007	0.000	0.000	0.000	0.000
109	A	134	ILE	0	-0.026	-0.006	29.242	-0.238	-0.238	0.000	0.000	0.000	0.000
110	A	135	TYR	0	0.009	-0.006	31.711	0.373	0.373	0.000	0.000	0.000	0.000
111	A	136	THR	0	0.021	0.002	32.567	-0.263	-0.263	0.000	0.000	0.000	0.000
112	A	137	THR	0	0.003	-0.011	34.708	0.262	0.262	0.000	0.000	0.000	0.000
113	A	138	MET	0	-0.001	0.015	35.641	-0.250	-0.250	0.000	0.000	0.000	0.000
114	A	139	ARG	1	0.907	0.974	34.665	8.907	8.907	0.000	0.000	0.000	0.000
115	A	140	TYR	0	0.059	0.008	37.815	-0.035	-0.035	0.000	0.000	0.000	0.000
116	A	141	ASN	0	-0.020	-0.007	40.820	-0.026	-0.026	0.000	0.000	0.000	0.000
117	A	142	ALA	0	0.022	0.025	37.127	0.071	0.071	0.000	0.000	0.000	0.000
118	A	143	PRO	0	0.015	-0.005	34.586	-0.070	-0.070	0.000	0.000	0.000	0.000
119	A	144	SER	0	0.004	-0.003	31.831	-0.196	-0.196	0.000	0.000	0.000	0.000
120	A	145	ILE	0	-0.027	-0.016	26.198	0.018	0.018	0.000	0.000	0.000	0.000
121	A	146	ASP	-1	-0.817	-0.874	29.734	-10.304	-10.304	0.000	0.000	0.000	0.000
122	A	147	GLY	0	0.026	0.023	32.680	0.334	0.334	0.000	0.000	0.000	0.000
123	A	148	THR	0	-0.037	-0.016	35.289	-0.168	-0.168	0.000	0.000	0.000	0.000
124	A	149	GLN	0	-0.022	-0.011	34.723	0.227	0.227	0.000	0.000	0.000	0.000
125	A	150	THR	0	-0.011	-0.012	37.635	0.150	0.150	0.000	0.000	0.000	0.000
126	A	151	PHE	0	-0.047	-0.018	32.611	-0.073	-0.073	0.000	0.000	0.000	0.000
127	A	152	ALA	0	0.047	0.016	32.781	0.180	0.180	0.000	0.000	0.000	0.000
128	A	153	GLN	0	0.000	-0.011	31.294	-0.031	-0.031	0.000	0.000	0.000	0.000
129	A	154	TYR	0	-0.053	-0.053	27.363	0.409	0.409	0.000	0.000	0.000	0.000
130	A	155	TRP	0	0.022	-0.006	28.843	-0.424	-0.424	0.000	0.000	0.000	0.000
131	A	156	SER	0	-0.019	0.000	26.027	0.319	0.319	0.000	0.000	0.000	0.000
132	A	157	VAL	0	-0.007	-0.003	28.179	-0.304	-0.304	0.000	0.000	0.000	0.000
133	A	158	ARG	1	0.891	0.969	25.656	11.737	11.737	0.000	0.000	0.000	0.000
134	A	159	GLN	0	-0.043	-0.045	29.676	0.223	0.223	0.000	0.000	0.000	0.000
135	A	160	SER	0	-0.036	-0.017	31.462	0.340	0.340	0.000	0.000	0.000	0.000
136	A	161	LYS	1	0.821	0.924	30.326	8.755	8.755	0.000	0.000	0.000	0.000
137	A	162	ARG	1	0.782	0.872	20.314	14.207	14.207	0.000	0.000	0.000	0.000
138	A	163	ALA	0	0.001	0.008	26.629	0.200	0.200	0.000	0.000	0.000	0.000
139	A	164	THR	0	-0.016	-0.013	24.984	-0.409	-0.409	0.000	0.000	0.000	0.000
140	A	165	GLY	0	0.011	0.010	24.651	0.235	0.235	0.000	0.000	0.000	0.000
141	A	166	VAL	0	-0.012	0.006	22.098	-0.326	-0.326	0.000	0.000	0.000	0.000
142	A	167	ASN	0	-0.008	-0.018	15.593	0.476	0.476	0.000	0.000	0.000	0.000
143	A	168	SER	0	0.000	0.013	18.620	0.526	0.526	0.000	0.000	0.000	0.000
144	A	169	ALA	0	0.022	0.006	15.326	-0.985	-0.985	0.000	0.000	0.000	0.000
145	A	170	ILE	0	0.005	0.008	16.775	1.181	1.181	0.000	0.000	0.000	0.000
146	A	171	THR	0	0.023	-0.022	15.577	-1.381	-1.381	0.000	0.000	0.000	0.000
147	A	172	PHE	0	-0.019	-0.016	16.777	0.985	0.985	0.000	0.000	0.000	0.000
148	A	173	SER	0	0.069	0.042	16.315	0.909	0.909	0.000	0.000	0.000	0.000
149	A	174	ASN	0	-0.006	-0.013	18.588	0.719	0.719	0.000	0.000	0.000	0.000
150	A	175	HIS	0	0.010	0.015	21.094	1.136	1.136	0.000	0.000	0.000	0.000
151	A	176	VAL	0	0.010	0.007	20.716	0.577	0.577	0.000	0.000	0.000	0.000
152	A	177	ASN	0	0.014	0.005	20.578	0.567	0.567	0.000	0.000	0.000	0.000
153	A	178	ALA	0	-0.003	0.008	24.010	0.550	0.550	0.000	0.000	0.000	0.000
154	A	179	TRP	0	0.020	-0.006	24.774	0.356	0.356	0.000	0.000	0.000	0.000
155	A	180	ALA	0	0.056	0.038	26.232	0.437	0.437	0.000	0.000	0.000	0.000
156	A	181	SER	0	-0.096	-0.062	28.103	0.473	0.473	0.000	0.000	0.000	0.000
157	A	182	LYS	1	0.878	0.938	30.202	9.878	9.878	0.000	0.000	0.000	0.000
158	A	183	GLY	0	-0.002	0.003	31.857	0.282	0.282	0.000	0.000	0.000	0.000
159	A	184	MET	0	-0.090	-0.020	29.492	0.174	0.174	0.000	0.000	0.000	0.000
160	A	185	ASN	0	0.014	0.004	27.783	-0.641	-0.641	0.000	0.000	0.000	0.000
161	A	186	LEU	0	0.005	0.012	22.801	0.210	0.210	0.000	0.000	0.000	0.000
162	A	187	GLY	0	-0.005	0.009	25.896	0.135	0.135	0.000	0.000	0.000	0.000
163	A	188	SER	0	0.006	-0.005	23.806	-0.397	-0.397	0.000	0.000	0.000	0.000
164	A	189	SER	0	-0.066	-0.019	22.546	-0.627	-0.627	0.000	0.000	0.000	0.000
165	A	190	TRP	0	0.020	0.006	19.097	0.026	0.026	0.000	0.000	0.000	0.000
166	A	191	SER	0	0.012	0.017	20.395	-0.373	-0.373	0.000	0.000	0.000	0.000
167	A	192	TYR	0	0.041	0.019	19.314	-0.656	-0.656	0.000	0.000	0.000	0.000
168	A	193	GLN	0	-0.015	0.003	16.032	-0.559	-0.559	0.000	0.000	0.000	0.000
169	A	194	VAL	0	-0.020	-0.011	17.680	-1.118	-1.118	0.000	0.000	0.000	0.000
170	A	195	LEU	0	0.003	0.012	18.676	0.509	0.509	0.000	0.000	0.000	0.000
171	A	196	ALA	0	-0.008	-0.016	20.512	-0.099	-0.099	0.000	0.000	0.000	0.000
172	A	197	THR	0	-0.012	0.002	23.922	0.206	0.206	0.000	0.000	0.000	0.000
173	A	198	GLU	-1	-0.822	-0.896	27.226	-10.188	-10.188	0.000	0.000	0.000	0.000
174	A	199	GLY	0	0.007	-0.010	30.176	0.061	0.061	0.000	0.000	0.000	0.000
175	A	200	TYR	0	-0.015	-0.011	33.764	0.051	0.051	0.000	0.000	0.000	0.000
176	A	201	GLN	0	0.000	0.001	37.300	0.087	0.087	0.000	0.000	0.000	0.000
177	A	202	SER	0	-0.026	-0.001	36.790	0.102	0.102	0.000	0.000	0.000	0.000
178	A	203	SER	0	0.011	0.014	38.011	0.064	0.064	0.000	0.000	0.000	0.000
179	A	204	GLY	0	0.025	0.008	35.052	0.001	0.001	0.000	0.000	0.000	0.000
180	A	205	SER	0	-0.029	-0.007	31.414	-0.063	-0.063	0.000	0.000	0.000	0.000
181	A	206	SER	0	-0.026	-0.027	27.005	0.014	0.014	0.000	0.000	0.000	0.000
182	A	207	ASN	0	-0.009	-0.004	23.641	-0.411	-0.411	0.000	0.000	0.000	0.000
183	A	208	VAL	0	0.016	0.007	20.281	0.031	0.031	0.000	0.000	0.000	0.000
184	A	209	THR	0	-0.008	0.010	15.832	-0.098	-0.098	0.000	0.000	0.000	0.000
185	A	210	VAL	0	-0.012	-0.012	15.307	0.105	0.105	0.000	0.000	0.000	0.000
186	A	211	TRP	-1	-0.785	-0.876	9.936	-27.527	-27.527	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:26:HIS)