FMO DATABASE

FMODB ID: 392QL

Calculation Name: 4GXZ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4GXZ

Chain ID: A

ChEMBL ID:

UniProt ID: H9L4C1

Base Structure: X-ray

Registration Date: 2023-09-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	178
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1890953.092808
FMO2-HF: Nuclear repulsion	1821853.505485
FMO2-HF: Total energy	-69099.587323
FMO2-MP2: Total energy	-69302.731463

3D Structure

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:9:ASP)

Summations of interaction energy for fragment #1(A:9:ASP)

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.
-28.779	-23.393	3.544	-4.44	-4.488	-0.014

Interaction energy analysis for fragmet #1(A:9:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.861 / q_NPA : -0.933

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	11	GLU	-1	-0.813	-0.914	2.129	31.980	37.176	3.545	-4.424	-4.316	-0.014
4	A	12	LYS	1	0.882	0.937	5.165	-40.997	-40.807	-0.001	-0.016	-0.172	0.000
5	A	13	GLN	0	-0.053	-0.025	6.453	-1.383	-1.383	0.000	0.000	0.000	0.000
6	A	14	ILE	0	-0.042	-0.021	6.351	-2.534	-2.534	0.000	0.000	0.000	0.000
7	A	15	GLU	-1	-0.872	-0.944	9.011	23.739	23.739	0.000	0.000	0.000	0.000
8	A	16	ASN	0	-0.022	-0.017	10.550	-2.842	-2.842	0.000	0.000	0.000	0.000
9	A	17	LEU	0	-0.037	-0.016	11.315	-1.486	-1.486	0.000	0.000	0.000	0.000
10	A	18	ILE	0	-0.013	0.011	9.602	-1.008	-1.008	0.000	0.000	0.000	0.000
11	A	19	HIS	0	0.041	0.022	13.772	-0.537	-0.537	0.000	0.000	0.000	0.000
12	A	20	ALA	0	0.074	0.027	17.454	-0.651	-0.651	0.000	0.000	0.000	0.000
13	A	21	ALA	0	0.003	0.009	15.281	-0.684	-0.684	0.000	0.000	0.000	0.000
14	A	22	LEU	0	-0.017	-0.005	15.404	-0.581	-0.581	0.000	0.000	0.000	0.000
15	A	23	PHE	0	-0.004	-0.006	18.199	-0.643	-0.643	0.000	0.000	0.000	0.000
16	A	24	ASN	0	-0.038	-0.040	21.069	-0.589	-0.589	0.000	0.000	0.000	0.000
17	A	25	ASP	-1	-0.756	-0.844	19.441	15.272	15.272	0.000	0.000	0.000	0.000
18	A	26	PRO	0	-0.023	-0.007	21.377	-0.545	-0.545	0.000	0.000	0.000	0.000
19	A	27	ALA	0	-0.058	-0.030	21.649	-0.594	-0.594	0.000	0.000	0.000	0.000
20	A	28	SER	0	-0.009	-0.025	20.961	0.099	0.099	0.000	0.000	0.000	0.000
21	A	29	PRO	0	-0.017	-0.006	23.452	-0.296	-0.296	0.000	0.000	0.000	0.000
22	A	30	ARG	1	0.849	0.930	25.766	-11.113	-11.113	0.000	0.000	0.000	0.000
23	A	31	ILE	0	0.002	0.014	28.495	-0.316	-0.316	0.000	0.000	0.000	0.000
24	A	32	GLY	0	0.090	0.039	31.257	0.101	0.101	0.000	0.000	0.000	0.000
25	A	33	ALA	0	0.014	0.008	33.007	0.106	0.106	0.000	0.000	0.000	0.000
26	A	34	LYS	1	0.982	0.970	30.327	-9.990	-9.990	0.000	0.000	0.000	0.000
27	A	35	HIS	0	-0.031	-0.008	30.279	0.485	0.485	0.000	0.000	0.000	0.000
28	A	36	PRO	0	-0.051	0.002	29.207	-0.293	-0.293	0.000	0.000	0.000	0.000
29	A	37	LYS	1	0.913	0.959	30.697	-8.736	-8.736	0.000	0.000	0.000	0.000
30	A	38	LEU	0	-0.012	0.002	26.908	0.289	0.289	0.000	0.000	0.000	0.000
31	A	39	THR	0	-0.024	-0.020	24.682	-0.255	-0.255	0.000	0.000	0.000	0.000
32	A	40	LEU	0	0.032	0.021	24.572	0.380	0.380	0.000	0.000	0.000	0.000
33	A	41	VAL	0	-0.012	0.001	19.341	0.003	0.003	0.000	0.000	0.000	0.000
34	A	42	ASN	0	-0.012	-0.014	21.708	0.091	0.091	0.000	0.000	0.000	0.000
35	A	43	PHE	0	0.035	0.018	16.057	0.046	0.046	0.000	0.000	0.000	0.000
36	A	44	THR	0	0.022	-0.012	20.907	-0.494	-0.494	0.000	0.000	0.000	0.000
37	A	45	ASP	-1	-0.703	-0.852	23.082	12.749	12.749	0.000	0.000	0.000	0.000
38	A	46	TYR	0	0.035	-0.026	25.059	-0.272	-0.272	0.000	0.000	0.000	0.000
39	A	47	ASN	0	-0.017	-0.019	27.753	-0.880	-0.880	0.000	0.000	0.000	0.000
40	A	48	CYS	0	-0.072	-0.011	25.086	-0.336	-0.336	0.000	0.000	0.000	0.000
41	A	49	PRO	0	0.017	0.003	28.018	-0.135	-0.135	0.000	0.000	0.000	0.000
42	A	50	TYR	0	0.068	0.020	27.778	-0.163	-0.163	0.000	0.000	0.000	0.000
43	A	51	CYS	0	-0.049	0.006	25.686	0.122	0.122	0.000	0.000	0.000	0.000
44	A	52	LYS	1	0.838	0.920	28.238	-9.686	-9.686	0.000	0.000	0.000	0.000
45	A	53	GLN	0	-0.100	-0.049	31.793	-0.066	-0.066	0.000	0.000	0.000	0.000
46	A	54	LEU	0	0.028	0.008	26.941	-0.217	-0.217	0.000	0.000	0.000	0.000
47	A	55	ASP	-1	-0.841	-0.907	30.521	9.638	9.638	0.000	0.000	0.000	0.000
48	A	56	PRO	0	0.009	0.004	31.598	-0.080	-0.080	0.000	0.000	0.000	0.000
49	A	57	MET	0	-0.060	-0.017	32.397	-0.243	-0.243	0.000	0.000	0.000	0.000
50	A	58	LEU	0	0.028	0.019	27.812	-0.062	-0.062	0.000	0.000	0.000	0.000
51	A	59	GLU	-1	-0.786	-0.892	31.890	8.630	8.630	0.000	0.000	0.000	0.000
52	A	60	LYS	1	0.878	0.969	34.535	-7.962	-7.962	0.000	0.000	0.000	0.000
53	A	61	ILE	0	-0.024	-0.017	32.023	-0.206	-0.206	0.000	0.000	0.000	0.000
54	A	62	VAL	0	-0.005	0.008	32.378	-0.117	-0.117	0.000	0.000	0.000	0.000
55	A	63	GLN	0	-0.112	-0.068	35.015	-0.305	-0.305	0.000	0.000	0.000	0.000
56	A	64	LYS	1	0.777	0.877	38.182	-7.745	-7.745	0.000	0.000	0.000	0.000
57	A	65	TYR	0	-0.065	-0.060	35.429	-0.257	-0.257	0.000	0.000	0.000	0.000
58	A	66	PRO	0	0.071	0.036	35.468	0.270	0.270	0.000	0.000	0.000	0.000
59	A	67	ASP	-1	-0.901	-0.948	35.040	8.705	8.705	0.000	0.000	0.000	0.000
60	A	68	VAL	0	-0.001	-0.011	30.223	0.338	0.338	0.000	0.000	0.000	0.000
61	A	69	ALA	0	-0.037	-0.009	29.199	-0.188	-0.188	0.000	0.000	0.000	0.000
62	A	70	VAL	0	0.003	-0.009	26.883	0.293	0.293	0.000	0.000	0.000	0.000
63	A	71	ILE	0	-0.019	-0.008	22.282	-0.160	-0.160	0.000	0.000	0.000	0.000
64	A	72	ILE	0	-0.006	-0.003	24.274	0.173	0.173	0.000	0.000	0.000	0.000
65	A	73	LYS	1	0.822	0.913	18.079	-15.914	-15.914	0.000	0.000	0.000	0.000
66	A	74	PRO	0	-0.023	-0.023	20.875	0.178	0.178	0.000	0.000	0.000	0.000
67	A	75	LEU	0	0.007	0.006	16.402	0.895	0.895	0.000	0.000	0.000	0.000
68	A	76	PRO	0	-0.030	-0.013	19.565	-0.476	-0.476	0.000	0.000	0.000	0.000
69	A	77	PHE	0	0.060	0.023	16.123	0.159	0.159	0.000	0.000	0.000	0.000
70	A	78	LYS	1	0.863	0.949	21.491	-11.397	-11.397	0.000	0.000	0.000	0.000
71	A	79	GLY	0	0.080	0.051	24.228	-0.598	-0.598	0.000	0.000	0.000	0.000
72	A	80	GLU	-1	-0.866	-0.940	25.654	11.383	11.383	0.000	0.000	0.000	0.000
73	A	81	SER	0	0.009	0.003	27.248	0.199	0.199	0.000	0.000	0.000	0.000
74	A	82	SER	0	-0.029	-0.025	24.818	-0.296	-0.296	0.000	0.000	0.000	0.000
75	A	83	VAL	0	0.008	-0.003	22.351	0.189	0.189	0.000	0.000	0.000	0.000
76	A	84	LEU	0	-0.001	0.002	24.779	0.101	0.101	0.000	0.000	0.000	0.000
77	A	85	ALA	0	0.031	0.011	28.170	-0.128	-0.128	0.000	0.000	0.000	0.000
78	A	86	ALA	0	0.025	0.012	23.813	-0.096	-0.096	0.000	0.000	0.000	0.000
79	A	87	ARG	1	0.883	0.933	24.146	-12.891	-12.891	0.000	0.000	0.000	0.000
80	A	88	ILE	0	0.019	0.027	26.206	-0.075	-0.075	0.000	0.000	0.000	0.000
81	A	89	ALA	0	0.018	0.021	27.814	-0.198	-0.198	0.000	0.000	0.000	0.000
82	A	90	LEU	0	0.003	-0.010	22.200	-0.082	-0.082	0.000	0.000	0.000	0.000
83	A	91	THR	0	-0.059	-0.048	26.634	0.115	0.115	0.000	0.000	0.000	0.000
84	A	92	THR	0	0.000	-0.012	28.860	-0.319	-0.319	0.000	0.000	0.000	0.000
85	A	93	TRP	0	-0.088	-0.023	26.624	-0.520	-0.520	0.000	0.000	0.000	0.000
86	A	94	ARG	1	0.911	0.955	22.907	-12.953	-12.953	0.000	0.000	0.000	0.000
87	A	95	GLU	-1	-0.930	-0.964	29.170	10.310	10.310	0.000	0.000	0.000	0.000
88	A	96	HIS	0	-0.017	-0.014	32.685	-0.286	-0.286	0.000	0.000	0.000	0.000
89	A	97	PRO	0	0.067	0.039	31.757	-0.144	-0.144	0.000	0.000	0.000	0.000
90	A	98	GLN	0	-0.051	-0.038	33.385	-0.115	-0.115	0.000	0.000	0.000	0.000
91	A	99	GLN	0	0.034	0.025	36.042	-0.054	-0.054	0.000	0.000	0.000	0.000
92	A	100	PHE	0	0.006	0.009	28.595	-0.028	-0.028	0.000	0.000	0.000	0.000
93	A	101	LEU	0	0.047	0.030	33.425	0.081	0.081	0.000	0.000	0.000	0.000
94	A	102	ALA	0	0.082	0.043	34.591	0.001	0.001	0.000	0.000	0.000	0.000
95	A	103	LEU	0	0.012	-0.008	32.835	-0.104	-0.104	0.000	0.000	0.000	0.000
96	A	104	HIS	0	0.009	-0.004	28.533	0.251	0.251	0.000	0.000	0.000	0.000
97	A	105	GLU	-1	-0.818	-0.920	32.624	8.173	8.173	0.000	0.000	0.000	0.000
98	A	106	LYS	1	0.772	0.899	35.422	-8.112	-8.112	0.000	0.000	0.000	0.000
99	A	107	LEU	0	-0.030	-0.009	30.739	-0.091	-0.091	0.000	0.000	0.000	0.000
100	A	108	MET	0	0.011	0.020	27.820	0.003	0.003	0.000	0.000	0.000	0.000
101	A	109	GLN	0	-0.012	-0.003	33.259	-0.179	-0.179	0.000	0.000	0.000	0.000
102	A	110	LYS	1	0.908	0.983	35.826	-8.215	-8.215	0.000	0.000	0.000	0.000
103	A	111	ARG	1	0.943	0.966	34.683	-8.371	-8.371	0.000	0.000	0.000	0.000
104	A	112	VAL	0	-0.022	-0.018	36.932	-0.147	-0.147	0.000	0.000	0.000	0.000
105	A	113	TYR	0	-0.041	-0.029	28.558	0.004	0.004	0.000	0.000	0.000	0.000
106	A	114	HIS	0	0.008	0.000	31.695	-0.398	-0.398	0.000	0.000	0.000	0.000
107	A	115	THR	0	0.017	0.003	33.293	0.066	0.066	0.000	0.000	0.000	0.000
108	A	116	ASP	-1	-0.811	-0.913	34.026	9.472	9.472	0.000	0.000	0.000	0.000
109	A	117	ASP	-1	-0.858	-0.930	35.650	7.793	7.793	0.000	0.000	0.000	0.000
110	A	118	SER	0	-0.088	-0.048	35.715	-0.131	-0.131	0.000	0.000	0.000	0.000
111	A	119	ILE	0	0.019	0.014	31.408	-0.056	-0.056	0.000	0.000	0.000	0.000
112	A	120	LYS	1	0.901	0.946	35.388	-8.269	-8.269	0.000	0.000	0.000	0.000
113	A	121	GLN	0	-0.007	-0.009	38.158	-0.196	-0.196	0.000	0.000	0.000	0.000
114	A	122	ALA	0	-0.028	-0.009	36.138	-0.161	-0.161	0.000	0.000	0.000	0.000
115	A	123	GLN	0	0.054	0.016	35.404	-0.109	-0.109	0.000	0.000	0.000	0.000
116	A	124	GLN	0	-0.008	-0.001	38.178	-0.115	-0.115	0.000	0.000	0.000	0.000
117	A	125	LYS	1	0.882	0.933	41.242	-7.595	-7.595	0.000	0.000	0.000	0.000
118	A	126	ALA	0	-0.033	-0.003	38.263	-0.091	-0.091	0.000	0.000	0.000	0.000
119	A	127	GLY	0	-0.020	0.009	40.183	-0.022	-0.022	0.000	0.000	0.000	0.000
120	A	128	ALA	0	-0.044	-0.021	36.683	0.010	0.010	0.000	0.000	0.000	0.000
121	A	129	THR	0	-0.032	-0.023	38.139	-0.173	-0.173	0.000	0.000	0.000	0.000
122	A	130	PRO	0	-0.026	-0.015	36.892	0.247	0.247	0.000	0.000	0.000	0.000
123	A	131	VAL	0	0.025	0.013	31.984	0.024	0.024	0.000	0.000	0.000	0.000
124	A	132	THR	0	0.009	0.003	31.768	-0.084	-0.084	0.000	0.000	0.000	0.000
125	A	133	LEU	0	-0.030	-0.016	28.091	0.308	0.308	0.000	0.000	0.000	0.000
126	A	134	ASP	-1	-0.766	-0.879	26.219	12.390	12.390	0.000	0.000	0.000	0.000
127	A	135	GLU	-1	-0.759	-0.858	20.331	15.904	15.904	0.000	0.000	0.000	0.000
128	A	136	LYS	1	0.872	0.921	21.248	-11.685	-11.685	0.000	0.000	0.000	0.000
129	A	137	SER	0	0.017	0.024	21.374	0.575	0.575	0.000	0.000	0.000	0.000
130	A	138	MET	0	0.001	-0.001	19.763	0.081	0.081	0.000	0.000	0.000	0.000
131	A	139	GLU	-1	-0.803	-0.895	15.497	21.422	21.422	0.000	0.000	0.000	0.000
132	A	140	THR	0	-0.014	0.012	16.644	0.918	0.918	0.000	0.000	0.000	0.000
133	A	141	ILE	0	-0.004	0.002	17.657	0.415	0.415	0.000	0.000	0.000	0.000
134	A	142	ARG	1	0.763	0.844	13.723	-17.986	-17.986	0.000	0.000	0.000	0.000
135	A	143	THR	0	-0.008	-0.009	13.042	1.921	1.921	0.000	0.000	0.000	0.000
136	A	144	ASN	0	-0.005	-0.014	13.418	0.932	0.932	0.000	0.000	0.000	0.000
137	A	145	LEU	0	-0.005	-0.009	12.904	0.253	0.253	0.000	0.000	0.000	0.000
138	A	146	GLN	0	-0.049	-0.020	8.877	2.074	2.074	0.000	0.000	0.000	0.000
139	A	147	LEU	0	0.012	-0.001	9.830	1.009	1.009	0.000	0.000	0.000	0.000
140	A	148	ALA	0	0.017	0.000	12.303	-0.346	-0.346	0.000	0.000	0.000	0.000
141	A	149	ARG	1	0.935	0.969	6.227	-31.573	-31.573	0.000	0.000	0.000	0.000
142	A	150	LEU	0	-0.014	-0.007	6.270	-0.319	-0.319	0.000	0.000	0.000	0.000
143	A	151	VAL	0	-0.016	0.001	8.997	-0.877	-0.877	0.000	0.000	0.000	0.000
144	A	152	GLY	0	0.022	0.024	11.559	-1.261	-1.261	0.000	0.000	0.000	0.000
145	A	153	VAL	0	-0.049	-0.028	12.947	-1.337	-1.337	0.000	0.000	0.000	0.000
146	A	154	GLN	0	0.003	-0.001	14.427	0.897	0.897	0.000	0.000	0.000	0.000
147	A	155	GLY	0	-0.023	-0.004	16.571	-0.369	-0.369	0.000	0.000	0.000	0.000
148	A	156	THR	0	-0.064	0.008	19.394	0.001	0.001	0.000	0.000	0.000	0.000
149	A	157	PRO	0	-0.004	-0.046	22.072	-0.311	-0.311	0.000	0.000	0.000	0.000
150	A	158	ALA	0	0.016	0.004	19.496	-0.031	-0.031	0.000	0.000	0.000	0.000
151	A	159	THR	0	0.006	-0.001	21.297	0.227	0.227	0.000	0.000	0.000	0.000
152	A	160	ILE	0	0.006	0.020	17.454	-0.113	-0.113	0.000	0.000	0.000	0.000
153	A	161	ILE	0	-0.002	-0.010	21.522	-0.384	-0.384	0.000	0.000	0.000	0.000
154	A	162	GLY	0	0.031	0.013	24.571	-0.160	-0.160	0.000	0.000	0.000	0.000
155	A	163	ASP	-1	-0.891	-0.935	21.535	12.172	12.172	0.000	0.000	0.000	0.000
156	A	164	GLU	-1	-0.843	-0.906	21.519	11.199	11.199	0.000	0.000	0.000	0.000
157	A	165	LEU	0	-0.040	-0.025	16.427	0.136	0.136	0.000	0.000	0.000	0.000
158	A	166	ILE	0	0.017	0.003	20.459	-0.129	-0.129	0.000	0.000	0.000	0.000
159	A	167	PRO	0	-0.016	-0.007	21.401	0.099	0.099	0.000	0.000	0.000	0.000
160	A	168	GLY	0	0.009	-0.001	23.033	-0.468	-0.468	0.000	0.000	0.000	0.000
161	A	169	ALA	0	-0.043	-0.020	25.906	0.003	0.003	0.000	0.000	0.000	0.000
162	A	170	VAL	0	0.038	0.017	28.332	-0.081	-0.081	0.000	0.000	0.000	0.000
163	A	171	PRO	0	0.016	0.007	31.112	-0.109	-0.109	0.000	0.000	0.000	0.000
164	A	172	TRP	0	0.076	0.011	34.090	0.121	0.121	0.000	0.000	0.000	0.000
165	A	173	ASP	-1	-0.877	-0.944	35.732	8.042	8.042	0.000	0.000	0.000	0.000
166	A	174	THR	0	-0.002	-0.003	31.738	0.043	0.043	0.000	0.000	0.000	0.000
167	A	175	LEU	0	-0.005	-0.002	29.707	0.170	0.170	0.000	0.000	0.000	0.000
168	A	176	GLU	-1	-0.766	-0.850	32.196	7.913	7.913	0.000	0.000	0.000	0.000
169	A	177	ALA	0	-0.022	-0.011	34.668	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	178	VAL	0	0.070	0.039	27.866	0.009	0.009	0.000	0.000	0.000	0.000
171	A	179	VAL	0	-0.001	-0.002	30.020	0.157	0.157	0.000	0.000	0.000	0.000
172	A	180	LYS	1	0.879	0.939	31.553	-7.824	-7.824	0.000	0.000	0.000	0.000
173	A	181	GLU	-1	-0.850	-0.903	29.961	9.672	9.672	0.000	0.000	0.000	0.000
174	A	182	LYS	1	0.766	0.863	26.212	-10.713	-10.713	0.000	0.000	0.000	0.000
175	A	183	LEU	0	-0.051	-0.026	29.866	0.118	0.118	0.000	0.000	0.000	0.000
176	A	184	ALA	0	-0.080	-0.046	32.373	-0.086	-0.086	0.000	0.000	0.000	0.000
177	A	185	SER	0	-0.028	-0.016	29.895	-0.111	-0.111	0.000	0.000	0.000	0.000
178	A	186	ALA	0	-0.065	-0.013	29.800	-0.012	-0.012	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:9:ASP)